Gaussian 09 GINC-KIMIK2069 CBGUSER 000127592 EM64L-G09RevD.01 4-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 388.26679999999976 0 1 AuxInfo=1/0/N:27,28,26,24,23,22,25,21,19,17,18,16,12,20,14,15,11,13,9,10,8,7,4,2,3,5,6,1/E:(1,2)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,16.3,21.1,26.1,27.1/rA:52SOOOO1O1OO1NNCCCCC3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;s1;;s2;s9s11;s3s11;s4s13;s1;s15;s7s14;s16;s8s12;s10s18;s15;s16;s18;s21s23;s20;s22s25;s10;s10;s11;s12;s13;s14;s9;s17;s17;s19;s2;s21;s3;s22;s23;s24;s4;s25;s26;s7;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6445.inp" -scrdir="/scratch/" chk=000127592.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 000127592 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 32 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 2 3 3 4 4 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 25 25 26 27 27 27 28 28 28 5 6 9 15 11 37 13 39 14 43 17 46 19 12 33 20 27 28 12 13 29 19 30 14 31 17 32 16 21 18 22 34 35 20 23 36 25 24 38 26 40 24 41 42 26 44 45 47 48 49 50 51 52 1.4504 1.4503 1.6989 1.7677 1.4347 0.972 1.4345 0.9726 1.4287 0.9725 1.4243 0.9724 1.2271 1.4812 1.0266 1.4166 1.4463 1.4463 1.5334 1.5428 1.0972 1.5142 1.093 1.538 1.0957 1.5285 1.0954 1.3987 1.3907 1.4153 1.4045 1.0943 1.0943 1.4045 1.4044 1.1039 1.3951 1.3917 1.0853 1.3952 1.0822 1.3951 1.0871 1.0862 1.3916 1.0872 1.0861 1.095 1.0956 1.0951 1.0957 1.0953 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 9 11 13 14 17 1 1 12 20 20 27 2 2 2 12 12 13 9 9 9 11 11 19 3 3 3 11 11 14 4 4 4 13 13 17 1 1 16 15 15 18 7 7 7 14 14 34 16 16 20 8 8 12 10 10 18 15 15 24 16 16 26 18 18 24 21 21 23 20 20 26 22 22 25 10 10 10 47 47 48 10 10 10 50 50 51 1 1 1 1 1 1 2 3 4 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 6 9 15 9 15 15 37 39 43 46 12 33 33 27 28 28 12 13 29 13 29 29 11 19 30 19 30 30 11 14 31 14 31 31 13 17 32 17 32 32 16 21 21 18 22 22 14 34 35 34 35 35 20 23 23 12 36 36 18 25 25 24 38 38 26 40 40 24 41 41 23 42 42 26 44 44 25 45 45 47 48 49 48 49 49 50 51 52 51 52 52 120.2056 109.4129 107.9618 108.8453 106.9506 101.8901 107.6439 107.5336 107.4931 107.4816 119.8899 121.0564 118.2764 120.2099 120.2108 119.5763 108.652 107.6118 107.3433 115.1396 107.6136 110.2149 111.0038 104.9085 111.0024 113.2461 109.5258 107.0312 107.5288 108.9404 107.3484 115.5454 109.6828 107.5158 110.1321 107.3824 106.9671 112.0315 110.4412 109.7145 122.4684 116.1306 121.401 118.9271 121.8031 119.2697 108.8645 108.9705 106.575 111.7793 111.6091 108.8779 119.2716 119.2759 121.4525 124.6016 120.3526 115.0454 121.5716 117.7441 120.6844 119.6756 122.5881 117.7357 120.6836 124.0809 115.1799 120.6785 121.8484 117.473 120.0419 120.0202 119.9379 120.0463 120.7237 119.2298 120.0443 119.9953 119.9569 110.2523 111.2133 111.7641 108.2938 107.9573 107.2118 110.869 111.7582 110.7242 107.1797 108.2937 107.8585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 15 15 5 5 6 6 9 9 37 37 37 39 39 39 43 43 43 46 46 46 1 1 1 33 33 33 27 27 28 28 20 20 20 28 28 28 20 20 20 27 27 27 2 2 2 13 13 13 29 29 29 2 2 2 12 12 12 29 29 29 9 9 11 11 30 30 3 3 3 11 11 11 31 31 31 4 4 4 13 13 13 32 32 32 1 1 21 21 1 1 16 16 15 15 22 22 15 15 18 18 16 16 23 23 16 16 20 20 10 10 18 18 15 15 38 38 16 16 40 40 18 18 41 41 20 20 44 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 9 9 9 9 9 9 15 15 15 15 15 15 11 11 11 13 13 13 14 14 14 17 17 17 12 12 12 12 12 12 20 20 20 20 27 27 27 27 27 27 28 28 28 28 28 28 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 16 16 16 16 21 21 21 21 18 18 18 18 22 22 22 22 20 20 20 20 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 24 24 24 24 26 26 26 26 12 33 12 33 12 33 16 21 16 21 16 21 12 13 29 11 14 31 13 17 32 14 34 35 11 19 30 11 19 30 18 25 18 25 47 48 49 47 48 49 50 51 52 50 51 52 9 19 30 9 19 30 9 19 30 3 14 31 3 14 31 3 14 31 8 36 8 36 8 36 4 17 32 4 17 32 4 17 32 7 34 35 7 34 35 7 34 35 18 22 18 22 24 38 24 38 20 23 20 23 26 40 26 40 10 25 10 25 24 41 24 41 26 44 26 44 23 42 23 42 25 45 25 45 21 42 21 42 22 45 22 45 -54.103 136.1692 172.7456 3.0179 59.9977 -109.7301 -174.8173 5.1694 -44.1468 135.8399 70.0117 -110.0016 -163.8908 70.8289 -47.7872 64.2061 -61.7029 -177.8428 179.6699 -58.0946 59.6204 61.2323 -60.9129 -178.2537 -153.3437 83.9918 -31.2777 16.667 -105.9975 138.733 -90.0174 90.0013 89.3395 -90.6418 -75.6463 44.493 164.2774 104.9928 -134.868 -15.0835 48.0635 167.5698 -72.1623 -132.5756 -13.0693 107.1986 -62.533 55.1682 174.5451 58.2079 175.909 -64.7141 -178.4622 -60.7611 58.6158 175.4432 -62.6708 59.014 54.1359 176.022 -62.2932 -67.8019 54.0842 175.769 4.3571 -175.4102 -116.8446 63.3881 122.3563 -57.411 64.6122 -54.8333 -177.4617 -56.515 -175.9606 61.411 -179.3552 61.1992 -61.4292 57.555 177.9834 -59.8062 178.6022 -60.9694 61.241 -58.3578 62.0706 -175.719 179.984 0.0089 -0.0019 -179.9771 -179.9813 0.3193 0.0056 -179.6939 -179.9764 -0.0018 -0.0006 179.9739 179.9807 -2.8654 0.0057 177.1595 -179.9874 -0.0067 0.0386 -179.9807 0.002 -179.8568 179.976 0.1171 179.9905 0.1655 0.0091 -179.816 -0.0053 -179.9505 179.7085 -0.2367 -0.0034 179.3156 -177.3987 1.9202 0.0016 179.9468 179.8665 -0.1883 -0.004 -179.3232 179.8237 0.5044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 286 312 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= 24310 NPrTT= 122924 LenC2= 20807 LenP2D= 63132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 2.66D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00253 0.00381 0.00563 0.00602 0.00702 0.00796 0.00956 0.01085 0.01102 0.01260 0.01418 0.01584 0.01617 0.01710 0.01805 0.01991 0.02034 0.02078 0.02113 0.02146 0.02147 0.02166 0.02177 0.02195 0.02211 0.02278 0.02352 0.02696 0.02867 0.03459 0.03762 0.03970 0.04197 0.04532 0.04787 0.04912 0.05083 0.05488 0.05749 0.05991 0.06159 0.06365 0.07102 0.07218 0.07455 0.07546 0.07673 0.07891 0.08190 0.08208 0.10557 0.10922 0.11356 0.11424 0.12544 0.13977 0.15238 0.15529 0.15624 0.15785 0.15895 0.15936 0.15985 0.15996 0.16008 0.16020 0.16051 0.16127 0.16206 0.16358 0.16638 0.16920 0.17748 0.17864 0.18547 0.18872 0.19126 0.19750 0.20190 0.21587 0.21650 0.21791 0.21958 0.22195 0.22281 0.22421 0.22811 0.22931 0.23703 0.24364 0.24713 0.25392 0.26593 0.27755 0.28044 0.28806 0.29033 0.30044 0.30816 0.32889 0.33143 0.33374 0.33821 0.34063 0.34103 0.34174 0.34197 0.34228 0.34301 0.34310 0.34426 0.34583 0.34604 0.34760 0.35152 0.35254 0.35263 0.35360 0.35524 0.35729 0.36467 0.38099 0.38831 0.40017 0.40944 0.41115 0.42288 0.42385 0.42923 0.43240 0.43637 0.44605 0.44800 0.45690 0.45980 0.46433 0.46496 0.47079 0.48413 0.48721 0.51452 0.52476 0.52768 0.52976 0.58760 0.63941 0.92157 0.95500 2.31681 RFO step: Lambda=-5.97473137D-07. 1 2 3 0.00142870 0.00000240 0.00000000 0.00000204 0.00000053 0.00000053 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 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 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1.89971 1.93041 1.82369 1.99275 1.91055 1.89908 1.86645 1.87671 1.89380 1.98664 1.89904 1.93778 2.11162 1.99399 2.17741 2.02339 2.16274 2.09568 1.89144 1.94649 1.84309 1.94294 1.92448 1.91285 2.07940 2.07766 2.12363 2.13538 2.13246 2.01533 2.10100 2.11542 2.06577 2.06310 2.09335 2.12648 2.08063 2.09721 2.10534 2.12818 2.07178 2.08221 2.09433 2.08629 2.10234 2.11276 2.09127 2.07556 2.12384 2.08653 2.07193 1.92311 1.93579 1.94035 1.87712 1.88607 1.89955 1.97458 1.89650 1.92541 1.87992 1.89989 1.88502 -0.15034 1.88439 -2.45455 -0.41982 1.79328 -2.45517 -3.13699 0.02357 -0.79880 2.36175 1.16219 -1.96044 1.72816 -0.57306 -2.57012 1.07006 -1.13258 3.10976 -2.80231 -0.66221 1.43509 1.40241 -0.74223 -2.81881 -2.28948 1.88610 -0.15108 2.03443 -0.07318 -2.11035 -0.95098 2.23956 2.74431 -0.34833 -1.80997 0.26654 2.38263 0.80604 2.88255 -1.28455 1.36109 -2.83522 -0.77181 -1.26553 0.82135 2.88476 -1.42060 0.71766 2.71759 0.83527 2.97352 -1.30973 2.88678 -1.25815 0.74178 -1.21864 0.94753 3.08108 2.82264 -1.29437 0.83918 0.77045 2.93662 -1.21301 -0.08218 3.05278 -2.28136 0.85360 1.98154 -1.16668 1.10186 -0.96807 -3.13899 -1.04777 -3.11770 0.99457 3.09560 1.02567 -1.14525 0.89378 3.04056 -1.11565 2.95783 -1.17857 0.94840 -1.17542 0.97137 3.09834 -3.13394 -0.04881 -0.01339 3.07174 3.08670 -0.03107 -0.03510 3.13031 3.12880 0.06169 0.04135 -3.02576 -3.02662 0.11916 0.05629 -3.08111 3.06333 -0.12584 -0.15479 2.93922 -0.06434 3.02857 -3.12948 -0.03657 -3.07355 -0.02391 0.11603 -3.11751 0.03457 -3.08426 -3.13132 0.03304 -0.06974 3.11775 3.06764 -0.02806 0.01479 3.13340 -3.07784 0.04077 -0.01831 3.07776 -3.06876 0.02731 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000248 0.000045 0.007426 0.001429 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.073589e-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 1 1 1 1 2 2 3 3 4 4 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 25 25 26 27 27 27 28 28 28 5 6 9 15 11 37 13 39 14 43 17 46 19 12 33 20 27 28 12 13 29 19 30 14 31 17 32 16 21 18 22 34 35 20 23 36 25 24 38 26 40 24 41 42 26 44 45 47 48 49 50 51 52 1.6374 1.6259 1.9016 1.9009 1.4665 1.0083 1.4709 0.9938 1.487 0.9958 1.481 0.9947 1.2511 1.4813 1.0499 1.4109 1.4819 1.4722 1.5635 1.5539 1.1083 1.5429 1.116 1.5438 1.1054 1.5366 1.1053 1.433 1.3897 1.458 1.4329 1.1062 1.1008 1.46 1.4327 1.1125 1.4137 1.4257 1.095 1.3968 1.0921 1.3972 1.093 1.0941 1.4246 1.0933 1.0953 1.1109 1.0996 1.1066 1.1136 1.1042 1.1028 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 5 5 5 6 6 9 11 13 14 17 1 1 12 20 20 27 2 2 2 12 12 13 9 9 9 11 11 19 3 3 3 11 11 14 4 4 4 13 13 17 1 1 16 15 15 18 7 7 7 14 14 34 16 16 20 8 8 12 10 10 18 15 15 24 16 16 26 18 18 24 21 21 23 20 20 26 22 22 25 10 10 10 47 47 48 10 10 10 50 50 51 1 1 1 1 1 1 2 3 4 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 6 9 15 9 15 15 37 39 43 46 12 33 33 27 28 28 12 13 29 13 29 29 11 19 30 19 30 30 11 14 31 14 31 31 13 17 32 17 32 32 16 21 21 18 22 22 14 34 35 34 35 35 20 23 23 12 36 36 18 25 25 24 38 38 26 40 40 24 41 41 23 42 42 26 44 44 25 45 45 47 48 49 48 49 49 50 51 52 51 52 52 121.5959 108.7535 105.6424 105.6066 111.421 102.1494 108.5717 106.6335 106.374 109.4009 112.5894 101.8617 108.9724 120.6983 118.8096 113.3177 110.2034 111.945 105.138 116.8193 105.935 105.8461 115.5695 109.9134 109.162 106.6579 108.4677 106.6927 108.8686 110.5856 104.497 114.161 109.468 108.8135 106.9131 107.5234 108.5137 113.8284 108.8245 111.03 120.9808 114.2477 124.7621 115.9335 123.913 120.0751 108.3801 111.5282 105.5945 111.3246 110.258 109.598 119.1405 119.0339 121.683 122.3442 122.1874 115.4674 120.398 121.1858 118.3593 118.2012 119.946 121.8386 119.2109 120.1631 120.6256 121.9401 118.7164 119.286 119.9985 119.5362 120.4525 121.055 119.8164 118.9234 121.6875 119.5475 118.7137 110.173 110.907 111.1937 107.5498 108.0579 108.8418 113.1285 108.6629 110.3212 107.7134 108.8566 108.0025 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 6 6 15 15 5 5 6 6 9 9 37 37 37 39 39 39 43 43 43 46 46 46 1 1 1 33 33 33 27 27 28 28 20 20 20 28 28 28 20 20 20 27 27 27 2 2 2 13 13 13 29 29 29 2 2 2 12 12 12 29 29 29 9 9 11 11 30 30 3 3 3 11 11 11 31 31 31 4 4 4 13 13 13 32 32 32 1 1 21 21 1 1 16 16 15 15 22 22 15 15 18 18 16 16 23 23 16 16 20 20 10 10 18 18 15 15 38 38 16 16 40 40 18 18 41 41 20 20 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 9 9 9 9 9 9 15 15 15 15 15 15 11 11 11 13 13 13 14 14 14 17 17 17 12 12 12 12 12 12 20 20 20 20 27 27 27 27 27 27 28 28 28 28 28 28 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 16 16 16 16 21 21 21 21 18 18 18 18 22 22 22 22 20 20 20 20 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 24 24 24 24 26 26 26 12 33 12 33 12 33 16 21 16 21 16 21 12 13 29 11 14 31 13 17 32 14 34 35 11 19 30 11 19 30 18 25 18 25 47 48 49 47 48 49 50 51 52 50 51 52 9 19 30 9 19 30 9 19 30 3 14 31 3 14 31 3 14 31 8 36 8 36 8 36 4 17 32 4 17 32 4 17 32 7 34 35 7 34 35 7 34 35 18 22 18 22 24 38 24 38 20 23 20 23 26 40 26 40 10 25 10 25 24 41 24 41 26 44 26 44 23 42 23 42 25 45 25 45 21 42 21 42 22 45 22 -8.6498 107.914 -140.6644 -24.1005 102.7188 -140.7173 -179.719 1.3448 -45.7476 135.3162 66.5907 -112.3454 99.2682 -32.5357 -146.99 61.4679 -64.7182 178.3502 -160.5577 -37.9543 82.2172 80.2695 -42.6194 -161.596 -131.1876 108.0607 -8.6385 116.5747 -4.177 -120.8762 -54.3757 128.4135 157.2063 -20.0045 -103.9901 14.9718 136.2314 46.0292 164.991 -73.7493 78.0582 -162.3726 -44.1469 -72.5762 46.993 165.2187 -81.3019 41.1969 155.7809 47.915 170.4139 -75.0021 165.4661 -72.035 42.5489 -69.9281 54.1667 176.4063 161.6897 -74.2155 48.0241 44.0902 168.185 -69.5754 -4.7178 174.9174 -130.7015 48.9336 113.5183 -66.8465 63.0512 -55.5248 -179.9288 -60.118 -178.694 56.902 177.2847 58.7087 -65.6953 51.2345 174.2466 -63.8903 169.4607 -67.5272 54.336 -67.3295 55.6826 177.5458 -179.5958 -2.8237 -0.7765 175.9955 176.8879 -1.7657 -2.0019 179.3445 179.2684 3.5362 2.3639 -173.3683 -173.4319 6.8159 3.2134 -176.5387 175.5245 -7.187 -8.8607 168.4278 -3.6811 173.5383 -179.3004 -2.081 -176.1103 -1.3718 6.6235 -178.638 1.979 -176.7227 -179.3943 1.904 -3.985 178.6531 175.766 -1.5959 0.8419 179.5315 -176.3621 2.3275 -1.0411 176.3422 -175.8257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 388.26679999999976 AuxInfo=1/0/N:27,28,26,24,23,22,25,21,19,17,18,16,12,20,14,15,11,13,9,10,8,7,4,2,3,5,6,1/E:(1,2)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,16.3,21.1,26.1,27.1/rA:52SOOOO1O1OO1NNCCCCC3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;s1;;s2;s9s11;s3s11;s4s13;s1;s15;s7s14;s16;s8s12;s10s18;s15;s16;s18;s21s23;s20;s22s25;s10;s10;s11;s12;s13;s14;s9;s17;s17;s19;s2;s21;s3;s22;s23;s24;s4;s25;s26;s7;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1871673 0.1522836 0.1001177 -18.76403 -18.74121 -18.73981 -14.01246 -13.98074 -9.98766 -9.98463 -9.98171 -9.98156 -9.96538 -9.96407 -9.93829 -9.93256 -9.92856 -9.92047 -9.91959 -9.91585 -9.91478 -9.91320 -9.91174 -9.90884 -9.90532 -9.90468 -7.92553 -5.94545 -5.94308 -5.94065 -1.08195 -0.99956 -0.98429 -0.97227 -0.96888 -0.96153 -0.95794 -0.85542 -0.85306 -0.81674 -0.76614 -0.74209 -0.73111 -0.71712 -0.69500 -0.67694 -0.66148 -0.64933 -0.62454 -0.60827 -0.59787 -0.57741 -0.57448 -0.57053 -0.54630 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-0.40213 -0.01913 -0.62602 -0.14594 0.13015 -0.08936 0.07322 0.01948 -0.09245 0.15283 -0.71477 -0.09646 -0.11758 0.61174 0.12351 -1.38925 -1.14712 -0.32497 1.27311 0.52108 0.22454 -0.14400 0.70258 -0.08717 -0.03838 0.36603 0.30171 0.22014 0.64343 0.21753 0.07472 0.05016 0.11857 0.02588 -0.10292 -0.02920 0.09833 0.38121 0.01600 -0.21880 -0.00794 0.04262 0.00064 0.07577 0.02697 0.02983 -0.03115 -0.03297 -0.00842 0.01004 0.01392 -0.03911 -0.01749 -0.00233 0.00489 0.00327 0.01028 -0.08784 -0.17366 0.08638 -0.05599 -0.00844 -0.00332 -0.01889 -0.00058 0.00603 0.00909 -0.02734 -0.01289 0.02418 -0.00098 0.01836 -0.00073 -0.00184 0.00031 -0.00374 -0.00009 -0.00264 -0.00592 -0.00756 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -2.5162 -9.8093 -3.0047 10.5633 -170.3290 -187.5939 -164.0510 -33.6815 0.1805 -20.6894 3.6623 -13.6026 9.9403 -33.6815 0.1805 -20.6894 -135.4364 -133.6069 -30.5527 10.7719 -140.5742 -40.0172 -4.8201 -31.3704 -7.9026 -16.3427 -7370.1909 -5818.1003 -1419.0474 -449.2497 -15.3445 -682.3832 -258.7905 -57.1240 -158.4538 -2084.9001 -1394.9847 -1121.3545 -49.9845 50.0571 -24.8903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.26679999999976 AuxInfo=1/0/N:27,28,26,24,23,22,25,21,19,17,18,16,12,20,14,15,11,13,9,10,8,7,4,2,3,5,6,1/E:(1,2)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,16.3,21.1,26.1,27.1/rA:52SOOOO1O1OO1NNCCCCC3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;s1;;s2;s9s11;s3s11;s4s13;s1;s15;s7s14;s16;s8s12;s10s18;s15;s16;s18;s21s23;s20;s22s25;s10;s10;s11;s12;s13;s14;s9;s17;s17;s19;s2;s21;s3;s22;s23;s24;s4;s25;s26;s7;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2489980 0.1247305 0.1037858 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= 314 315 316 316 318 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 122924 LenC2= 20842 LenP2D= 63307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 2.64D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 317 317 317 317 317 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1731.56743819409 -1731.81837478080 -0.250936586704 -1732.04408928006 -0.225714499260 -1730.35601406696 1.688075213098 -1732.19938395356 -1.843369886607 -1732.29913710543 -0.099753151866 -1732.36068996832 -0.061552862888 -1732.36332291751 -0.002632949193 -1732.36375345486 -0.000430537345 -1732.36382106593 -0.000067611071 -1732.36382875252 -0.000007686594 -1732.36399639464 -0.000167642118 -1732.36399953276 -0.000003138119 -1732.36399575013 0.000003782630 -1732.36400244813 -0.000006697999 -1732.36400260245 -0.000000154327 -1732.36400260839 -0.000000005934 -1732.36400260877 -0.000000000387 -1732.36400260880 -0.000000000023 -1732.36400260884 -0.000000000040 -1732.36400261 20 1.728036770679e+03 -1.031023700612e+04 3.727910193659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361374 IEndB= 361374 NGot= 402653184 MDV= 402421683 LenX= 402421683 LenY= 402308346 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. -9.89949600e-01 -3.85928342e+00 -1.18215581e+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 16 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022694122 -0.103717361 -0.046175960 0.016222278 0.013755160 0.019352194 -0.024037146 0.010373642 0.004801594 0.011478751 0.018541375 -0.028260086 0.072650313 0.125943799 -0.095667264 -0.033162432 0.028748263 0.175646486 -0.001508105 -0.027534865 -0.014737381 0.013949304 0.016344625 0.012539294 0.006622839 -0.053186586 -0.005155523 -0.009134247 0.000016224 -0.012807098 0.000474535 -0.006118441 -0.005452172 0.000933525 0.013234521 0.036900585 0.000451635 0.000879804 -0.008580805 -0.005058950 0.007817950 0.007877169 -0.018688738 0.006961230 -0.042291617 0.009070932 0.000173768 0.015592123 -0.007399381 0.018568860 0.009972536 -0.003533189 0.003273813 -0.006886146 0.011561558 -0.013522458 -0.018847039 -0.021925208 -0.022505414 0.012693323 0.014409915 0.005937936 0.004133421 -0.000609084 -0.022938860 0.023143138 0.000222255 0.013022397 -0.021942536 -0.021045279 -0.009721806 -0.008654179 -0.011528221 -0.004009297 -0.005308263 0.017724808 0.006391803 0.006377798 0.000551313 0.003205559 0.005404369 0.005293469 -0.001729154 0.000843279 -0.005392596 -0.003305275 -0.012000216 -0.010916507 -0.001475966 -0.005723150 -0.002987058 0.003751333 0.003364679 0.006384880 -0.000385375 0.016317074 0.002858129 0.009653132 -0.001587456 -0.004148048 0.008647615 0.008636165 -0.000622839 0.002694691 -0.003160795 0.002161285 -0.004256573 -0.012157473 0.010001045 -0.013049960 -0.000090206 0.007699577 0.004895255 0.003657628 0.000840953 -0.007757561 -0.017216345 0.004953016 0.009434603 0.000272596 -0.006321289 -0.005335255 0.002010044 -0.001011406 0.002644471 -0.005098466 -0.003398388 -0.017201058 -0.004419121 -0.006301246 -0.003007540 -0.001764959 0.001743338 -0.001728793 0.006374857 0.010657408 -0.010049814 0.013465813 -0.009857518 0.001552179 0.010071608 -0.000506790 0.009291995 0.000955993 -0.002314447 -0.002294012 -0.005115705 0.004622578 -0.008463254 0.001412666 -0.005750285 0.000156406 0.000225637 0.006312878 -0.002617732 -0.012942109 0.175646486 0.025007541 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1732.50369311557 -1732.50374178280 -0.000048667227 -1732.50373846780 0.000003315002 -1732.50405772459 -0.000319256797 -1732.50406305454 -0.000005329945 -1732.50405735148 0.000005703062 -1732.50406495134 -0.000007599866 -1732.50406538746 -0.000000436115 -1732.50406540829 -0.000000020829 -1732.50406540899 -0.000000000706 -1732.50406540975 -0.000000000760 -1732.50406540983 -0.000000000073 -1732.50406540982 0.000000000009 -1732.50406541 13 1.725188091011e+03 -1.026155781726e+04 3.704960997957e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361374 IEndB= 361374 NGot= 402653184 MDV= 402421683 LenX= 402421683 LenY= 402308346 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 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-18.779540 -18.778862 -18.776725 -18.764718 -18.747967 -14.047384 -14.042431 -10.002668 -9.979678 -9.975243 -9.969569 -9.968573 -9.961157 -9.960349 -9.959851 -9.954842 -9.954722 -9.950520 -9.948048 -9.947828 -9.942684 -9.941696 -9.935675 -9.930692 -9.924537 -7.900034 -5.919976 -5.918246 -5.917064 -0.985870 -0.977363 -0.963095 -0.940932 -0.925509 -0.915729 -0.892949 -0.892227 -0.843177 -0.828955 -0.779853 -0.743052 -0.720604 -0.710946 -0.700405 -0.691945 -0.676746 -0.649475 -0.634306 -0.626562 -0.591590 -0.586038 -0.580591 -0.547228 -0.543777 -0.532475 -0.502458 -0.494790 -0.488734 -0.482757 -0.478147 -0.467494 -0.461363 -0.457987 -0.451572 -0.447136 -0.443743 -0.433110 -0.431130 -0.426535 -0.421361 -0.418114 -0.406733 -0.401286 -0.397249 -0.390036 -0.387263 -0.386106 -0.380181 -0.375056 -0.367827 -0.365726 -0.363341 -0.361318 -0.358382 -0.342198 -0.340774 -0.334224 -0.329021 -0.323391 -0.301667 -0.294372 -0.288814 -0.279140 -0.271224 -0.260993 -0.258301 -0.257018 -0.253692 -0.251889 -0.247895 -0.244857 -0.232422 -0.231003 -0.224986 -0.211838 -0.194064 -0.111155 -0.101563 -0.084447 -0.078634 -0.058459 -0.027622 -0.016210 0.000516 0.011192 0.017969 0.040003 0.051289 0.061554 0.066689 0.071401 0.072621 0.079155 0.081554 0.083958 0.094097 0.100792 0.105330 0.108090 0.110491 0.116269 0.118205 0.121318 0.124839 0.129057 0.130155 0.135055 0.139233 0.139669 0.143777 0.152805 0.154784 0.157301 0.163529 0.175188 0.179938 0.185539 0.190011 0.191456 0.198764 0.201745 0.209756 0.211405 0.211861 0.224559 0.231822 0.238131 0.240111 0.246454 0.256500 0.259358 0.263056 0.266335 0.277822 0.287052 0.294388 0.296086 0.299666 0.305645 0.308924 0.316664 0.324049 0.329587 0.331832 0.334632 0.340478 0.343739 0.346963 0.352720 0.361639 0.365896 0.366843 0.370318 0.376563 0.379970 0.385290 0.390302 0.398145 0.401570 0.408260 0.417814 0.420986 0.433549 0.441212 0.444455 0.451390 0.457987 0.466918 0.471782 0.486516 0.492039 0.499468 0.501144 0.507315 0.515121 0.525165 0.534832 0.538002 0.542485 0.555463 0.566683 0.574448 0.576317 0.583248 0.590971 0.608316 0.609287 0.619434 0.624879 0.641171 0.645722 0.656125 0.662589 0.665798 0.676179 0.682121 0.695357 0.701137 0.704127 0.720728 0.733213 0.744670 0.752873 0.756877 0.764531 0.778223 0.790104 0.796997 0.803605 0.812724 0.826252 0.836586 0.849263 0.856307 0.867067 0.869297 0.877621 0.893483 0.896601 0.907640 0.910972 0.915348 0.931756 0.951710 0.955631 0.962484 0.973808 0.983644 0.987987 1.002348 1.012922 1.016426 1.019205 1.043617 1.052422 1.059719 1.065079 1.086781 1.094562 1.098396 1.099762 1.103717 1.128944 1.135732 1.145122 1.148243 1.177360 1.182352 1.190594 1.210595 1.218296 1.251405 1.258096 1.273212 1.288498 1.320983 1.329507 1.343226 1.388084 1.410284 1.443795 1.459594 1.473141 1.505476 1.543706 1.557214 1.640372 1.652686 1.703218 1.727871 1.823645 5.074993 5.101323 5.169320 7.448037 22.257020 22.397711 22.461096 22.483717 22.519275 22.545189 22.546118 22.550661 22.593201 22.604100 22.606121 22.637588 22.643015 22.651642 22.694183 22.706607 22.748189 22.766618 31.472455 31.536748 41.421915 41.438301 41.475199 41.484816 41.511022 41.518218 41.560520 191.699030 121.098060 29.117338 29.118549 29.118954 29.118654 29.118770 29.118033 29.117802 22.047937 22.047371 15.955882 15.955674 15.952090 15.958650 15.958970 15.953340 15.956132 15.957606 15.953238 15.957869 15.957482 15.953745 15.957460 15.953541 15.955220 15.954827 15.953816 15.953508 18.407401 17.469003 17.475703 17.477242 2.538180 2.668155 2.339420 2.491292 2.684520 2.592597 1.797601 2.835970 2.008379 1.534515 1.542108 1.727308 1.779456 1.618665 1.797956 1.667564 1.485915 2.035654 1.927723 1.585388 1.527333 1.638158 1.689740 1.618469 1.685561 1.537658 1.338895 1.496710 1.521100 1.386009 1.540804 1.471282 1.484484 1.397933 1.627243 1.377694 1.244737 1.588235 1.538325 1.602032 1.381079 1.560069 1.663947 1.995633 1.807678 1.345030 1.319534 1.527473 1.159209 1.256249 1.523500 1.337825 1.820673 1.226444 1.676030 1.834832 1.504752 1.385201 1.235038 2.076741 1.586238 1.838336 1.887820 2.072230 2.216868 2.142493 1.464306 2.058090 2.233622 1.919669 1.985555 2.045292 2.218380 2.192372 2.297240 2.214036 1.563927 1.745821 3.035871 2.082187 1.459686 2.285980 2.307839 2.815770 2.547270 1.780699 1.836361 1.724848 1.465592 1.556330 1.422123 1.384809 1.490910 1.916666 1.322245 1.314803 1.483383 1.474730 1.620683 1.613327 1.557861 1.248103 1.618089 1.375421 1.260635 1.372041 1.306744 1.629277 1.321278 1.440082 1.702578 1.502410 1.360215 1.388210 1.480440 1.523178 1.491900 1.623096 1.603401 1.798604 1.459864 1.550029 1.537036 1.572792 1.523527 1.741281 1.876375 1.805482 1.606741 2.157213 1.729233 1.941754 1.907105 1.875866 1.689109 1.936172 1.743356 1.696337 1.758558 1.799801 1.770429 1.790109 1.774712 1.750058 1.921054 1.971051 1.865363 1.736142 1.923270 1.810792 1.891926 2.028697 1.985635 1.901497 1.831290 1.903673 2.080725 2.132489 2.144897 1.976469 2.180808 1.952565 1.894174 1.938394 2.094262 1.965487 2.226752 1.972696 1.972720 2.131789 2.517094 2.161669 2.168047 2.278085 2.242852 2.397943 2.170123 2.150229 1.917300 2.509026 2.365041 2.214153 2.356142 2.494363 2.323877 2.478953 2.223715 2.856635 2.282932 2.664364 2.463114 2.449093 2.561737 2.475878 2.380100 2.370648 2.387578 2.484808 2.527589 2.595272 2.458048 2.611286 2.454239 2.485579 2.632943 2.560287 2.310400 2.429439 2.528201 2.519851 2.578401 2.782577 2.895791 2.881522 2.656124 2.749702 2.738208 2.873303 2.875524 2.825869 2.960055 2.860584 2.939652 2.854921 2.876926 2.916684 2.953796 2.802799 2.875234 2.876424 2.924938 2.859620 2.871327 2.860862 2.721686 2.984282 2.782313 2.910017 2.704300 2.641509 2.836831 2.961019 2.746193 2.968367 2.876959 2.955610 2.889155 2.789779 2.878660 2.777600 2.957652 2.745787 3.050772 2.993272 3.295815 3.134281 3.217705 3.005555 3.413943 3.023003 3.862484 3.765768 3.036888 3.173503 3.806813 4.097064 4.740725 4.697823 4.728969 4.872824 4.976465 5.075727 13.873877 13.810810 13.870591 29.785395 57.407943 57.413660 57.407046 57.410536 57.390107 57.403841 57.396304 57.406506 57.403696 57.396090 57.405648 57.402301 57.386111 57.379914 57.406382 57.404279 57.392367 57.377741 80.071740 80.069614 105.855176 105.852002 105.848442 105.847784 105.846571 105.849018 105.843666 495.485639 1.725188091011D+03 PT47679.400S Tue Jul 4 05:04:20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74107 1.22732 0.97870 1.00401 1.13794 0.62662 1.79770 1.79587 1.79651 0.20974 0.20977 0.20802 0.70107 0.67880 0.70482 0.51777 0.46557 0.28646 1.13230 0.85951 0.93925 0.91580 1.14456 1.10303 1.20249 0.42297 0.32973 0.41067 1.13235 0.85944 0.94467 0.92305 1.24757 1.07644 1.11238 0.44533 0.29620 0.39798 1.13227 0.85960 0.92985 0.93037 1.13059 1.07467 1.25139 0.42758 0.33599 0.47432 1.13286 0.85889 0.97935 1.01588 1.17428 1.04887 1.03824 0.47332 0.41040 0.39861 1.13288 0.85887 0.98173 1.01868 1.23366 1.19369 0.82850 0.49778 0.47486 0.28992 1.13235 0.85950 0.94299 0.91691 1.22995 1.13776 1.06630 0.46191 0.41805 0.30848 1.13258 0.85912 0.98264 0.86014 1.33303 0.94857 1.07526 0.44328 0.34536 0.20715 1.15980 0.83041 0.85609 0.91668 0.99930 0.95293 0.95693 0.31939 0.40913 0.17882 1.15914 0.83113 0.80863 0.74683 0.95454 0.93830 1.17998 0.10642 0.08453 0.38113 1.17447 0.81397 0.73739 0.59927 0.85972 0.79519 0.88002 0.11905 0.02711 0.10734 1.17434 0.81401 0.73209 0.60055 0.82635 0.92519 0.86101 0.02211 0.15315 0.07553 1.17443 0.81399 0.73891 0.58520 0.89435 0.84676 0.80965 0.08167 0.10587 0.10268 1.17444 0.81396 0.74386 0.57293 0.83454 0.81212 0.90455 0.00742 0.01683 0.17726 1.17443 0.81367 0.73937 0.67691 0.79331 0.87084 0.90119 0.05058 0.13335 0.13469 1.17434 0.81372 0.75155 0.47573 0.86616 0.83371 0.90677 -0.23399 -0.01636 -0.06166 1.17439 0.81410 0.74008 0.64459 0.87964 0.89442 0.81685 0.13426 0.21199 0.09836 1.17432 0.81373 0.74611 0.50170 0.86195 0.85307 0.89396 -0.02298 0.08931 -0.07288 1.17472 0.81389 0.80432 0.45349 0.94857 0.62692 0.87025 0.13331 0.14095 0.06495 1.17440 0.81387 0.76157 0.35080 0.83022 0.85027 0.88110 -0.05426 0.09376 -0.02307 1.17438 0.81398 0.75415 0.58153 0.88410 0.84391 0.88692 0.10463 0.20486 0.05001 1.17432 0.81399 0.74762 0.56369 0.90297 0.84737 0.88154 0.20317 0.19261 0.09775 1.17438 0.81394 0.75419 0.56432 0.88640 0.82945 0.89695 0.18772 0.17772 0.08659 1.17438 0.81411 0.75122 0.55257 0.85942 0.83376 0.92124 0.04754 0.14236 0.16708 1.17431 0.81403 0.74362 0.56433 0.89238 0.88113 0.86348 0.14476 0.22514 0.10983 1.17440 0.81403 0.75198 0.55569 0.86412 0.84392 0.89851 0.06679 0.13490 0.17632 1.17427 0.81432 0.73189 0.72777 0.86696 0.87277 0.93994 0.15975 0.15963 0.21967 1.17426 0.81435 0.73340 0.71259 0.93201 0.81253 0.94061 0.21374 0.11275 0.21001 0.51377 0.23921 0.49629 0.20617 0.51518 0.26153 0.51041 0.18996 0.47412 0.18406 0.51444 0.26663 0.51126 0.22719 0.50935 0.29076 0.45409 0.16088 0.50379 0.18949 0.47898 0.16488 0.50972 0.20667 0.51589 0.20751 0.51372 0.23870 0.46432 0.15020 0.51553 0.22542 0.51439 0.24458 0.47948 0.14965 0.51062 0.25718 0.51243 0.22085 0.51216 0.25352 0.50942 0.27484 0.51176 0.25115 0.51074 0.23391 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 S O O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.912267 -0.460317 -0.435415 -0.546632 -0.530696 -0.510578 -0.474202 -0.187128 -0.579488 -0.190646 -0.113526 -0.184340 -0.153519 -0.057910 -0.288328 0.490026 -0.408669 0.161715 -0.031377 0.321345 -0.298468 -0.425034 -0.371644 -0.263689 -0.413030 -0.280675 -0.666976 -0.656256 0.247019 0.297536 0.223292 0.299627 0.341819 0.218924 0.261548 0.199895 0.385030 0.306723 0.356139 0.283617 0.276600 0.247589 0.385474 0.259042 0.241029 0.370877 0.232200 0.266720 0.234313 0.215738 0.237091 0.255348 0.00000 -3.77491841e+00 -1.36704254e+00 -9.69565940e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.5949 -3.4747 -2.4644 10.4980 -161.9955 -192.6749 -177.9640 2.5107 -6.9549 -20.6809 15.5493 -15.1301 -0.4192 2.5107 -6.9549 -20.6809 -298.8145 -22.7871 -3.9355 -58.3616 -19.4960 -64.3606 -58.0770 -2.6521 -17.9105 -10.9349 -8377.4422 -3907.3906 -1927.5448 -208.8100 -114.6600 -668.9890 -265.9637 197.1641 -368.2259 -2071.2808 -1824.9634 -935.3795 -204.1675 1.7822 -173.7297 0 -1732.5040654 6.798E-9 4.219E-5 11.5605239,-11.2488565,-0.3116674,1.8666755,-5.1707716,-15.3757491 C01 [X(C18H24N2O7S1)] -3.7749184 -1.3670425 -0.9695659 @ 0.000050084 0.000064959 0.000019030 -0.000054759 0.000058554 -0.000187532 0.000051860 -0.000002069 0.000040545 -0.000069146 0.000009605 -0.000023645 -0.000029666 -0.000065521 0.000058181 -0.000006540 -0.000008544 -0.000064661 -0.000018967 -0.000059004 0.000041138 0.000019462 0.000002071 0.000019486 0.000038381 0.000036916 -0.000013643 -0.000052951 -0.000012622 -0.000112181 0.000151411 -0.000169656 0.000190684 0.000022368 0.000123746 0.000019226 -0.000077068 0.000008294 -0.000009789 0.000032832 -0.000069900 -0.000027118 -0.000000517 -0.000005231 0.000016368 -0.000018113 0.000007790 0.000030699 0.000075200 0.000043105 -0.000063550 0.000008508 0.000008601 -0.000015630 -0.000110046 -0.000013563 -0.000033633 0.000031834 0.000019829 0.000077588 -0.000014216 -0.000010102 -0.000004195 0.000012318 0.000008675 -0.000028286 0.000005539 0.000031975 -0.000038422 -0.000010665 -0.000015580 -0.000002791 -0.000020688 0.000023535 0.000000130 -0.000008544 -0.000003898 0.000020737 0.000043708 -0.000002603 0.000054287 0.000010495 -0.000000985 -0.000017999 0.000001867 -0.000000448 0.000014030 -0.000020330 -0.000016627 -0.000001959 0.000013779 -0.000011391 -0.000022862 0.000001213 0.000015170 0.000007114 -0.000010339 -0.000006358 -0.000005461 -0.000008999 -0.000018056 0.000010970 -0.000004037 -0.000012039 0.000007614 0.000017003 -0.000021994 0.000003947 0.000023731 0.000034140 0.000080116 0.000011583 0.000000340 0.000000376 -0.000030705 0.000005000 -0.000040590 0.000002024 0.000013976 0.000000587 -0.000009618 -0.000023518 0.000016754 0.000011385 -0.000000394 -0.000002560 -0.000017468 -0.000010960 0.000010454 0.000008668 0.000006940 -0.000003894 -0.000003623 0.000006577 -0.000001345 -0.000010907 0.000007237 0.000010771 -0.000009332 0.000019390 0.000008706 0.000000119 0.000003681 -0.000031026 -0.000007578 -0.000007544 -0.000000235 -0.000013703 0.000008755 0.000000070 0.000000611 -0.000007018 -0.000007014 -0.000007458 0.000006764 0.000000415 388.26679999999976 AuxInfo=1/0/N:27,28,26,24,23,22,25,21,19,17,18,16,12,20,14,15,11,13,9,10,8,7,4,2,3,5,6,1/E:(1,2)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,16.3,21.1,26.1,27.1/rA:52SOOOO1O1OO1NNCCCCC3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;s1;;s2;s9s11;s3s11;s4s13;s1;s15;s7s14;s16;s8s12;s10s18;s15;s16;s18;s21s23;s20;s22s25;s10;s10;s11;s12;s13;s14;s9;s17;s17;s19;s2;s21;s3;s22;s23;s24;s4;s25;s26;s7;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000127592 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C18H24N2O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 388.26679999999976 0 1 AuxInfo=1/0/N:27,28,26,24,23,22,25,21,19,17,18,16,12,20,14,15,11,13,9,10,8,7,4,2,3,5,6,1/E:(1,2)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,16.3,21.1,26.1,27.1/rA:52SOOOO1O1OO1NNCCCCC3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;s1;;s2;s9s11;s3s11;s4s13;s1;s15;s7s14;s16;s8s12;s10s18;s15;s16;s18;s21s23;s20;s22s25;s10;s10;s11;s12;s13;s14;s9;s17;s17;s19;s2;s21;s3;s22;s23;s24;s4;s25;s26;s7;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8466.inp" -scrdir="/scratch/" chk=000127592-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 000127592 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 32 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000074 0.085894 0.023896 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.802851e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3098.9046532243 336 780 336 109 109 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 C18H24N2O7S 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 0 388.26679999999976 AuxInfo=1/0/N:27,28,26,24,23,22,25,21,19,17,18,16,12,20,14,15,11,13,9,10,8,7,4,2,3,5,6,1/E:(1,2)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,14.3,16.3,21.1,26.1,27.1/rA:52SOOOO1O1OO1NNCCCCC3C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;;;s1;;s2;s9s11;s3s11;s4s13;s1;s15;s7s14;s16;s8s12;s10s18;s15;s16;s18;s21s23;s20;s22s25;s10;s10;s11;s12;s13;s14;s9;s17;s17;s19;s2;s21;s3;s22;s23;s24;s4;s25;s26;s7;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2489980 0.1247305 0.1037857 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= 24310 NPrTT= 122924 LenC2= 20842 LenP2D= 63307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 2.64D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 317 317 318 318 319 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1731.71076255369 -1731.83753695550 -0.126774401815 -1731.85070164437 -0.013164688865 -1730.45389266407 1.396808980296 -1730.34003344638 0.113859217694 -1730.34025063824 -0.000217191867 -1728.96865207711 1.371598561138 -1728.67924817408 0.289403903031 -1718.02480627187 10.654441902209 -1731.67680996336 -13.652003691495 -1723.00283823877 8.673971724593 -1731.81685560986 -8.814017371087 -1732.37440822059 -0.557552610733 -1732.35757924501 0.016828975577 -1732.40602035705 -0.048441112041 -1732.50067029661 -0.094649939553 -1732.50284020697 -0.002169910365 -1732.50407164584 -0.001231438870 -1732.50416446204 -0.000092816204 -1732.50417542209 -0.000010960050 -1732.50417957764 -0.000004155550 -1732.50418039169 -0.000000814050 -1732.50418050108 -0.000000109388 -1732.50418057565 -0.000000074569 -1732.50418060221 -0.000000026559 -1732.50418061392 -0.000000011716 -1732.50418061477 -0.000000000843 -1732.50418061493 -0.000000000159 -1732.50418061492 0.000000000007 -1732.50418061 29 1.725187614558e+03 -1.026155725086e+04 3.704960802461e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361930 IEndB= 361930 NGot= 402653184 MDV= 402421127 LenX= 402421127 LenY= 402307790 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= 402652324 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= 750000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.47D-14 1.00D-09 XBig12= 7.50D+02 1.65D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.47D-14 1.00D-09 XBig12= 2.85D+02 2.86D+00. 156 vectors produced by pass 2 Test12= 2.47D-14 1.00D-09 XBig12= 8.76D-01 9.29D-02. 156 vectors produced by pass 3 Test12= 2.47D-14 1.00D-09 XBig12= 5.03D-04 1.85D-03. 116 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 8.54D-08 3.04D-05. 9 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 8.14D-12 1.89D-07. 3 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 3.50D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 752 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.872 -29.657 215.304 -1.871 -13.532 246.711 584.955 -91.574 414.798 -4.076 -44.191 627.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT16780.700S Tue Jul 4 06:14:46 2017 -88.30900 -18.78415 -18.78154 -18.77954 -18.77889 -18.77672 -18.76471 -18.74797 -14.04739 -14.04240 -10.00267 -9.97968 -9.97525 -9.96957 -9.96857 -9.96117 -9.96034 -9.95985 -9.95485 -9.95473 -9.95052 -9.94806 -9.94783 -9.94269 -9.94170 -9.93569 -9.93070 -9.92455 -7.90004 -5.91998 -5.91825 -5.91707 -0.98587 -0.97736 -0.96309 -0.94093 -0.92551 -0.91573 -0.89295 -0.89223 -0.84317 -0.82897 -0.77987 -0.74305 -0.72061 -0.71095 -0.70041 -0.69194 -0.67675 -0.64947 -0.63431 -0.62656 -0.59159 -0.58604 -0.58060 -0.54723 -0.54378 -0.53247 -0.50247 -0.49479 -0.48873 -0.48276 -0.47815 -0.46749 -0.46136 -0.45799 -0.45157 -0.44713 -0.44374 -0.43311 -0.43113 -0.42654 -0.42136 -0.41812 -0.40673 -0.40129 -0.39725 -0.39004 -0.38726 -0.38611 -0.38018 -0.37506 -0.36783 -0.36573 -0.36334 -0.36132 -0.35838 -0.34219 -0.34078 -0.33423 -0.32903 -0.32339 -0.30167 -0.29437 -0.28881 -0.27914 -0.27122 -0.26101 -0.25830 -0.25702 -0.25370 -0.25189 -0.24789 -0.24485 -0.23242 -0.23100 -0.22499 -0.21184 -0.19406 -0.11115 -0.10156 -0.08445 -0.07864 -0.05847 -0.02763 -0.01621 0.00049 0.01119 0.01796 0.04002 0.05129 0.06155 0.06669 0.07139 0.07261 0.07915 0.08154 0.08395 0.09409 0.10079 0.10533 0.10809 0.11049 0.11627 0.11821 0.12132 0.12484 0.12906 0.13016 0.13505 0.13923 0.13967 0.14378 0.15280 0.15479 0.15731 0.16353 0.17518 0.17992 0.18553 0.19003 0.19145 0.19875 0.20174 0.20977 0.21139 0.21186 0.22456 0.23182 0.23811 0.24011 0.24644 0.25650 0.25932 0.26301 0.26634 0.27783 0.28705 0.29436 0.29605 0.29965 0.30565 0.30893 0.31663 0.32403 0.32958 0.33182 0.33463 0.34049 0.34371 0.34690 0.35271 0.36164 0.36589 0.36682 0.37031 0.37656 0.37996 0.38527 0.39030 0.39813 0.40158 0.40826 0.41778 0.42097 0.43354 0.44122 0.44444 0.45137 0.45799 0.46692 0.47178 0.48650 0.49204 0.49945 0.50115 0.50732 0.51511 0.52518 0.53481 0.53802 0.54246 0.55546 0.56667 0.57442 0.57628 0.58324 0.59097 0.60833 0.60929 0.61943 0.62488 0.64117 0.64573 0.65612 0.66259 0.66579 0.67619 0.68213 0.69534 0.70113 0.70413 0.72071 0.73322 0.74466 0.75288 0.75688 0.76454 0.77822 0.79010 0.79700 0.80362 0.81273 0.82626 0.83660 0.84926 0.85629 0.86706 0.86930 0.87762 0.89346 0.89661 0.90763 0.91098 0.91535 0.93176 0.95172 0.95562 0.96249 0.97379 0.98363 0.98799 1.00235 1.01293 1.01642 1.01919 1.04361 1.05243 1.05972 1.06507 1.08678 1.09456 1.09839 1.09976 1.10371 1.12895 1.13569 1.14511 1.14824 1.17734 1.18235 1.19059 1.21061 1.21829 1.25140 1.25808 1.27320 1.28850 1.32098 1.32950 1.34322 1.38808 1.41028 1.44377 1.45958 1.47313 1.50548 1.54373 1.55720 1.64037 1.65268 1.70322 1.72786 1.82364 5.07497 5.10133 5.16935 7.44804 22.25701 22.39771 22.46109 22.48371 22.51927 22.54519 22.54611 22.55066 22.59319 22.60410 22.60611 22.63758 22.64302 22.65164 22.69417 22.70660 22.74818 22.76661 31.47248 31.53675 41.42191 41.43828 41.47520 41.48482 41.51103 41.51823 41.56052 191.69902 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 S O O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.911954 -0.460262 -0.435458 -0.546606 -0.530546 -0.510576 -0.474181 -0.187113 -0.579179 -0.190774 -0.113591 -0.184698 -0.153362 -0.057961 -0.288553 0.489878 -0.408621 0.161473 -0.031377 0.321729 -0.298184 -0.424968 -0.371512 -0.263640 -0.413390 -0.280765 -0.666968 -0.656194 0.247029 0.297689 0.223348 0.299601 0.341775 0.218890 0.261537 0.199891 0.385016 0.306722 0.356122 0.283650 0.276625 0.247592 0.385449 0.259127 0.241079 0.370886 0.232209 0.266733 0.234318 0.215726 0.237086 0.255346 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O O O O O N N C C C C C C C C C C C C C C C C C C 0.911954 -0.075246 -0.079336 -0.161157 -0.530546 -0.510576 -0.103295 -0.187113 -0.237403 -0.190774 0.133438 0.112991 0.069986 0.241640 -0.288553 0.489878 0.071806 0.161473 0.168514 0.321729 0.008538 -0.141318 -0.094887 -0.016049 -0.154262 -0.039687 0.066293 0.051964 0.00000 -3.93184054e+00 9.07405360e-01 8.81695132e-01 3.37872208e+02 -2.96571871e+01 2.15303862e+02 -1.87140055e+00 -1.35319415e+01 2.46711253e+02 -7.2117 -0.0012 -0.0010 0.0008 3.8320 6.9724 18.6947 25.6163 32.1990 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 18.5004 25.5701 32.0498 40.8034 48.6810 68.1192 75.5049 82.6523 98.0285 111.8186 124.0155 134.2800 141.6713 145.2313 158.8958 168.6305 170.7385 177.5591 195.8803 216.7716 227.7085 232.9804 242.8273 254.4711 260.4993 287.7147 297.5294 299.1178 319.1953 323.5919 336.7113 339.1792 349.2013 367.5383 377.8791 407.7493 415.2644 430.9997 460.4323 469.6851 487.7011 502.8157 506.7848 521.6561 535.2706 576.1019 585.4030 586.7387 606.1598 627.1180 669.5520 694.3957 705.7263 720.6233 742.0975 753.2864 779.0560 795.2757 797.0923 804.7233 824.4907 827.9801 833.3936 840.2965 882.7862 892.3872 903.2454 924.2728 930.4737 944.3742 951.8265 963.6015 974.2088 991.0191 994.8258 1002.7712 1038.1360 1039.5127 1058.2910 1064.8763 1069.5478 1092.2782 1093.0069 1100.3721 1117.5277 1127.8079 1147.5573 1161.0332 1177.9285 1192.9254 1197.6654 1206.0239 1210.6645 1213.5318 1241.0419 1259.0184 1263.3278 1285.0154 1304.3633 1323.4735 1338.3504 1340.1016 1349.3839 1359.5400 1361.3809 1366.0006 1369.0130 1377.6365 1381.4864 1385.6087 1398.2917 1430.1537 1432.7209 1440.8708 1451.5982 1463.3498 1463.8052 1471.9319 1481.1853 1484.8169 1499.5408 1511.1671 1575.4640 1580.6413 1617.1774 1635.9295 2911.3182 2919.7197 2943.9967 2964.5167 3002.5684 3011.3530 3022.8988 3023.5936 3039.0719 3042.7102 3094.3989 3111.9042 3120.0031 3141.9836 3146.6764 3159.9351 3167.8413 3179.3119 3181.4070 3213.9038 3238.2691 3474.0507 3486.8723 3529.3163 6.4302 5.1411 6.4874 5.6506 4.8549 5.6022 3.8190 3.4032 7.3023 7.6948 5.1556 5.3494 3.1564 3.3629 6.4689 3.9812 3.4298 4.7120 5.5622 4.6255 3.0920 3.1220 3.0999 1.4869 2.8956 3.6198 4.4204 3.2869 5.8944 4.6955 4.4286 3.8268 5.5218 3.1173 7.4294 1.1429 9.2561 1.3242 5.4004 3.5606 4.1831 3.4584 4.2252 5.4912 5.5007 4.4635 2.6530 3.3490 1.3362 1.1379 4.9355 3.4839 4.2028 6.6640 1.6633 3.1145 5.0143 8.2638 3.9770 1.4125 4.0317 3.0556 4.7052 2.9578 1.4507 1.6336 2.5410 4.8657 4.9290 4.8579 1.3699 3.3180 1.3389 2.2219 1.3379 2.4935 2.2760 3.0693 1.4949 2.5762 2.1354 1.5296 2.8212 1.5562 3.4291 1.4181 1.1847 1.6206 1.4214 1.5252 1.3654 1.8827 1.3807 2.0325 1.3143 1.8586 1.2663 1.1677 1.2975 1.2562 1.8870 1.2786 1.2401 1.2075 1.2086 1.2708 3.0744 1.2518 3.9881 1.7103 2.4205 2.5976 1.1724 1.6149 1.1602 1.1942 1.2886 1.0626 1.1114 1.0729 1.5831 2.1204 6.2975 5.1194 7.0688 8.5118 1.0803 1.0497 1.0437 1.0896 1.0850 1.0644 1.0850 1.0947 1.0822 1.0855 1.1014 1.1008 1.0963 1.0878 1.0877 1.0919 1.0920 1.0971 1.0970 1.0717 1.0681 1.0651 1.0668 1.0651 0.0013 0.0020 0.0039 0.0055 0.0068 0.0153 0.0128 0.0137 0.0413 0.0567 0.0467 0.0568 0.0373 0.0418 0.0962 0.0667 0.0589 0.0875 0.1257 0.1281 0.0945 0.0998 0.1077 0.0567 0.1158 0.1765 0.2306 0.1733 0.3538 0.2897 0.2958 0.2594 0.3967 0.2481 0.6250 0.1120 0.9404 0.1449 0.6745 0.4628 0.5862 0.5152 0.6394 0.8804 0.9286 0.8728 0.5357 0.6793 0.2893 0.2637 1.3036 0.9898 1.2333 2.0389 0.5397 1.0413 1.7931 3.0794 1.4888 0.5389 1.6148 1.2342 1.9254 1.2305 0.6661 0.7665 1.2214 2.4490 2.5143 2.5526 0.7312 1.8152 0.7487 1.2857 0.7802 1.4773 1.4452 1.9541 0.9865 1.7212 1.4392 1.0752 1.9857 1.1102 2.5231 1.0628 0.9192 1.2871 1.1620 1.2788 1.1539 1.6134 1.1924 1.7636 1.1927 1.7358 1.1907 1.1361 1.3007 1.2964 1.9914 1.3529 1.3304 1.3149 1.3198 1.3972 3.3949 1.3998 4.4844 1.9346 2.7884 3.1303 1.4179 1.9753 1.4404 1.5067 1.6268 1.3564 1.4367 1.3937 2.0974 2.8529 9.2095 7.5360 10.8921 13.4215 5.3946 5.2722 5.3298 5.6418 5.7634 5.6871 5.8414 5.8965 5.8892 5.9209 6.2137 6.2806 6.2879 6.3272 6.3452 6.4238 6.4563 6.5338 6.5420 6.5221 6.5993 7.5736 7.6419 7.8166 0.3483 0.3347 1.3783 0.3900 5.0053 0.1290 2.4319 7.5703 1.1235 1.3376 2.9863 3.1442 0.1158 13.2194 7.1010 1.4353 6.3613 6.8330 1.1660 18.7269 11.6721 4.0895 2.0634 1.0391 4.3661 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