Gaussian 09 GINC-KIMIK2029 CBGUSER 000294947 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 378.2966999999997 0 1 AuxInfo=1/0/N:28,23,26,27,20,21,24,25,17,18,15,16,12,10,19,13,9,22,11,14,8,7,6,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:51SOO1O1O1NNNCCC3CC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s1s9;s3s7s9;s1;s12;s2s4s6;s7;s2;s13;s13;s16;s17;s18;s5s8s15;s20s21;s19;s19;s24;s25;s26s27;s9;s10;s10;s6;s12;s12;s7;s15;s15;s16;s16;s17;s18;s20;s21;s23;s24;s25;s26;s27;s28;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13007.inp" -scrdir="/scratch/" chk=000294947.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294947 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 23 24 24 25 25 26 26 27 27 28 10 12 14 16 11 14 22 9 14 32 11 15 35 22 50 51 10 11 29 30 31 13 33 34 17 18 22 36 37 19 38 39 20 40 21 41 24 25 23 42 23 43 44 26 45 27 46 28 47 28 48 49 1.82 1.8257 1.3783 1.4665 1.2191 1.216 1.2226 1.4783 1.4001 1.0284 1.3988 1.4748 1.0159 1.3849 1.0131 1.0199 1.5307 1.5498 1.1317 1.112 1.1026 1.4953 1.1103 1.1061 1.4046 1.4036 1.5376 1.1146 1.1176 1.5012 1.1072 1.107 1.3971 1.0894 1.3967 1.0976 1.4032 1.4018 1.3988 1.0889 1.3985 1.0893 1.0881 1.3966 1.0944 1.3981 1.0889 1.3992 1.0888 1.3984 1.0886 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 14 9 9 14 11 11 15 22 22 50 6 6 6 10 10 11 1 1 1 9 9 30 3 3 7 1 1 1 13 13 33 12 12 17 2 2 4 7 7 7 22 22 36 2 2 2 19 19 38 13 13 20 13 13 21 16 16 24 17 17 23 18 18 23 5 5 8 20 20 21 19 19 26 19 19 27 24 24 28 25 25 28 26 26 27 1 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 12 16 14 32 32 15 35 35 50 51 51 10 11 29 11 29 29 9 30 31 30 31 31 7 9 9 13 33 34 33 34 34 17 18 18 4 6 6 22 36 37 36 37 37 19 38 39 38 39 39 20 40 40 21 41 41 24 25 25 23 42 42 23 43 43 8 15 15 21 44 44 26 45 45 27 46 46 28 47 47 28 48 48 27 49 49 104.155 116.4151 118.0169 116.226 118.7894 119.2323 121.4891 115.5262 119.1012 120.5633 115.2456 109.8305 109.1636 108.608 109.212 109.8354 110.1771 106.79 109.1792 112.1358 110.9634 111.5902 106.218 121.8009 123.1735 114.887 104.504 110.4719 111.0889 112.021 111.4614 107.3483 120.3013 119.9861 119.7103 124.799 108.5504 126.5978 109.7093 109.7481 109.9484 109.2248 111.3519 106.8071 109.8511 108.9517 100.3974 112.7893 113.8064 110.2744 119.9486 120.2525 119.7982 120.0117 120.1276 119.8591 119.7928 120.2966 119.9104 120.2581 119.7914 119.9505 120.2441 119.7139 120.0416 122.0106 122.0271 115.9423 119.8263 120.0672 120.1064 119.9574 119.6619 120.3765 119.9087 120.2439 119.8467 120.1009 119.8643 120.0347 120.1287 119.8604 120.0107 119.9909 120.0019 120.007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 10 16 16 14 14 14 14 14 14 32 32 32 9 9 32 32 15 15 35 35 11 11 11 35 35 35 50 50 51 51 6 6 6 11 11 11 29 29 29 6 6 10 10 29 29 1 1 33 33 34 34 12 12 18 18 12 12 17 17 7 7 36 36 37 37 2 2 38 38 39 39 13 13 40 40 13 13 41 41 16 16 25 25 16 16 24 24 17 17 42 42 18 18 43 43 19 19 45 45 19 19 46 46 24 24 47 47 25 25 48 48 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 10 10 10 12 12 12 14 14 16 16 16 9 9 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 15 15 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 18 18 18 18 22 22 22 22 22 22 19 19 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 9 30 31 13 33 34 4 6 19 38 39 10 11 29 10 11 29 2 4 2 4 3 9 3 9 22 36 37 22 36 37 5 15 5 15 1 30 31 1 30 31 1 30 31 3 7 3 7 3 7 17 18 17 18 17 18 20 40 20 40 21 41 21 41 5 8 5 8 5 8 24 25 24 25 24 25 23 42 23 42 23 43 23 43 26 45 26 45 27 46 27 46 21 44 21 44 20 44 20 44 28 47 28 47 28 48 28 48 27 49 27 49 26 49 26 49 -131.972 107.9875 -9.4466 -166.3275 73.0103 -46.0087 7.8021 -169.6991 83.2579 -40.7556 -156.5728 -132.6598 107.6272 -12.5257 76.8532 -42.8598 -163.0127 -164.2888 18.2669 -14.5694 167.9864 12.1675 -171.9849 169.3697 -14.7827 74.9465 -165.0385 -47.8366 -83.5745 36.4406 153.6424 -10.5948 171.0038 -164.1776 17.421 -87.7458 31.1407 149.3878 31.9376 150.8242 -90.9288 152.8685 -88.2449 30.0021 12.0101 -163.7736 -108.0842 76.1321 131.1934 -44.5903 66.5427 -114.0069 -173.8325 5.618 -53.5269 125.9236 179.7972 -0.5132 0.3452 -179.9652 -179.6328 -0.0896 -0.179 179.3641 93.805 -87.7939 -26.5286 151.8725 -144.2466 34.1546 -84.1537 95.968 37.596 -142.2823 164.1922 -15.6861 -0.2387 179.7925 -179.9297 0.1016 -0.0949 179.6759 -179.6393 0.1315 -179.3425 1.4052 0.5363 -178.716 179.2595 -1.054 -0.6186 179.0679 -0.0354 -179.8831 179.9333 0.0856 0.2028 -179.9496 -179.5672 0.2804 -0.0919 179.9602 179.155 -0.7929 0.2574 -179.8977 -179.4304 0.4145 -0.2704 179.8657 179.6775 -0.1864 0.1875 -179.9486 -179.6572 0.2067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 306 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 51 51 51 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= 23871 NPrTT= 120951 LenC2= 18296 LenP2D= 54290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 9.81D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00279 0.00314 0.00385 0.00535 0.00742 0.00780 0.00988 0.01013 0.01075 0.01303 0.01534 0.01587 0.01701 0.01868 0.01962 0.02039 0.02064 0.02080 0.02085 0.02090 0.02099 0.02104 0.02105 0.02106 0.02111 0.02112 0.02113 0.02117 0.02119 0.02119 0.02187 0.02234 0.02544 0.02680 0.03371 0.03919 0.04590 0.05072 0.05630 0.05875 0.06144 0.06304 0.06636 0.06900 0.06947 0.07034 0.07113 0.09340 0.09720 0.11172 0.11375 0.11900 0.13558 0.13893 0.14124 0.14302 0.15082 0.15774 0.15951 0.15983 0.15996 0.15998 0.16000 0.16000 0.16000 0.16001 0.16006 0.16012 0.16059 0.16215 0.18267 0.20125 0.20724 0.21440 0.21825 0.22000 0.22008 0.22026 0.22300 0.22567 0.22639 0.23431 0.23515 0.23725 0.24174 0.24596 0.24863 0.24977 0.25037 0.25171 0.25250 0.25366 0.27101 0.27918 0.28491 0.29110 0.30010 0.30806 0.31779 0.32142 0.32487 0.32563 0.32580 0.32778 0.32903 0.32982 0.33037 0.33450 0.33957 0.34391 0.34497 0.34851 0.34894 0.34938 0.34942 0.34956 0.34973 0.34982 0.35020 0.35042 0.37253 0.41501 0.41654 0.41677 0.41703 0.42993 0.43253 0.44259 0.44984 0.45094 0.45196 0.45355 0.45451 0.45514 0.45706 0.45861 0.45887 0.46083 0.46228 0.47765 0.49719 0.50428 0.68331 0.84192 0.94118 0.96787 RFO step: Lambda=-3.13038034D-07. 1 2 3 0.00181172 0.00000386 0.00000000 0.00000090 0.00000011 0.00000011 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 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 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 3.59164 3.63847 2.65013 2.84243 2.41039 2.39017 2.40084 2.75893 2.59225 1.93800 2.59565 2.79085 1.92977 2.59579 1.92969 1.94226 2.93738 2.91961 2.09979 2.08076 2.08880 2.85633 2.08341 2.08521 2.68363 2.68295 2.93003 2.07874 2.08532 2.86028 2.08545 2.08123 2.66764 2.07243 2.67303 2.07523 2.68206 2.67977 2.67444 2.07096 2.67190 2.07113 2.07100 2.66909 2.07065 2.66955 2.07320 2.67379 2.07078 2.67297 2.07071 2.07111 1.73296 2.01281 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1.90525 1.88849 1.88515 1.92824 1.91571 1.95285 1.88048 1.79166 1.94926 1.95246 1.93006 2.10409 2.08450 2.09456 2.09810 2.09396 2.09099 2.10212 2.10138 2.07968 2.09628 2.09221 2.09469 2.10067 2.08654 2.09596 2.16937 2.12257 1.99090 2.08814 2.09687 2.09818 2.10010 2.07739 2.10559 2.10431 2.08584 2.09303 2.09745 2.09189 2.09384 2.09371 2.09435 2.09512 2.09112 2.09669 2.09537 -2.25494 1.93286 -0.11856 3.12288 1.00775 -1.04773 0.06840 -3.08753 1.55444 -0.59473 -2.63249 -1.27861 2.85598 0.79035 1.97780 -0.17080 -2.23643 -3.07759 0.04965 -0.05564 3.07159 0.08011 -3.05987 3.06274 -0.07724 1.38038 -2.82453 -0.74040 -1.60419 0.47408 2.55821 -0.09091 3.02229 -2.98341 0.12979 -1.18043 0.92296 2.99923 0.91729 3.02068 -1.18623 3.01456 -1.16524 0.91103 0.06901 -3.07419 -2.08453 1.05545 2.12731 -1.01589 1.22386 -1.92271 -2.97845 0.15818 -0.82792 2.30870 3.13639 -0.01370 -0.00030 3.13280 -3.13112 -0.00688 0.00556 3.12980 1.79526 -1.31879 -0.29500 2.87413 -2.39051 0.77863 -1.56890 1.57553 0.54083 -2.59792 2.71483 -0.42392 -0.00279 3.14113 -3.13584 0.00808 -0.00779 3.12781 -3.13206 0.00354 -3.14148 0.01571 -0.00269 -3.12868 -3.14120 -0.00397 0.00319 3.14042 0.00062 -3.13727 3.13988 0.00199 0.00466 -3.14064 -3.13091 0.00698 0.00158 3.14157 3.12731 -0.01588 -0.00256 -3.14148 -3.13978 0.00449 -0.00092 3.13963 -3.14091 -0.00036 0.00140 -3.13915 3.14032 -0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000025 0.007158 0.001811 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.779789e-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 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 23 24 24 25 25 26 26 27 27 28 10 12 14 16 11 14 22 9 14 32 11 15 35 22 50 51 10 11 29 30 31 13 33 34 17 18 22 36 37 19 38 39 20 40 21 41 24 25 23 42 23 43 44 26 45 27 46 28 47 28 48 49 1.9006 1.9254 1.4024 1.5041 1.2755 1.2648 1.2705 1.46 1.3718 1.0255 1.3736 1.4769 1.0212 1.3736 1.0211 1.0278 1.5544 1.545 1.1112 1.1011 1.1053 1.5115 1.1025 1.1034 1.4201 1.4198 1.5505 1.1 1.1035 1.5136 1.1036 1.1013 1.4117 1.0967 1.4145 1.0982 1.4193 1.4181 1.4153 1.0959 1.4139 1.096 1.0959 1.4124 1.0957 1.4127 1.0971 1.4149 1.0958 1.4145 1.0958 1.096 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 14 9 9 14 11 11 15 22 22 50 6 6 6 10 10 11 1 1 1 9 9 30 3 3 7 1 1 1 13 13 33 12 12 17 2 2 4 7 7 7 22 22 36 2 2 2 19 19 38 13 13 20 13 13 21 16 16 24 17 17 23 18 18 23 5 5 8 20 20 21 19 19 26 19 19 27 24 24 28 25 25 28 26 26 27 1 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 12 16 14 32 32 15 35 35 50 51 51 10 11 29 11 29 29 9 30 31 30 31 31 7 9 9 13 33 34 33 34 34 17 18 18 4 6 6 22 36 37 36 37 37 19 38 39 38 39 39 20 40 40 21 41 41 24 25 25 23 42 42 23 43 43 8 15 15 21 44 44 26 45 45 27 46 46 28 47 47 28 48 48 27 49 49 99.2913 115.3252 120.9547 117.2501 121.4635 121.2333 119.7063 118.4398 118.8706 119.6563 119.8969 112.3937 106.8149 108.9713 111.9081 107.0908 109.6319 111.7904 109.273 107.8232 108.4626 111.084 108.3387 122.0224 121.8173 116.1601 109.7426 107.8734 106.1881 111.106 111.8422 109.8947 120.4603 120.4162 119.1229 124.9338 110.0359 125.0248 111.1879 109.1608 108.212 108.0166 110.4942 109.7561 111.8977 107.7427 102.6564 111.6816 111.8654 110.5813 120.556 119.4354 120.0069 120.2084 119.9755 119.8083 120.4404 120.4024 119.157 120.1079 119.8775 120.0145 120.3617 119.5492 120.0882 124.297 121.617 114.0678 119.6418 120.1387 120.2191 120.3273 119.0266 120.6401 120.567 119.5104 119.9221 120.1743 119.8571 119.9686 119.9622 119.9971 120.0405 119.812 120.1326 120.0553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 12 12 10 10 10 16 16 14 14 14 14 14 14 32 32 32 9 9 32 32 15 15 35 35 11 11 11 35 35 35 50 50 51 51 6 6 6 11 11 11 29 29 29 6 6 10 10 29 29 1 1 33 33 34 34 12 12 18 18 12 12 17 17 7 7 36 36 37 37 2 2 38 38 39 39 13 13 40 40 13 13 41 41 16 16 25 25 16 16 24 24 17 17 42 42 18 18 43 43 19 19 45 45 19 19 46 46 24 24 47 47 25 25 48 1 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 10 10 10 12 12 12 14 14 16 16 16 9 9 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 15 15 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 18 18 18 18 22 22 22 22 22 22 19 19 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 9 30 31 13 33 34 4 6 19 38 39 10 11 29 10 11 29 2 4 2 4 3 9 3 9 22 36 37 22 36 37 5 15 5 15 1 30 31 1 30 31 1 30 31 3 7 3 7 3 7 17 18 17 18 17 18 20 40 20 40 21 41 21 41 5 8 5 8 5 8 24 25 24 25 24 25 23 42 23 42 23 43 23 43 26 45 26 45 27 46 27 46 21 44 21 44 20 44 20 44 28 47 28 47 28 48 28 48 27 49 27 49 26 49 26 -129.2795 110.6481 -6.9029 179.0192 57.8399 -59.9304 3.8871 -176.9321 88.9699 -34.1689 -150.9212 -73.2317 163.6687 45.3075 113.2867 -9.8129 -128.1741 -176.3742 2.8056 -3.1693 176.0106 4.6324 -175.2276 175.4602 -4.3998 79.0897 -161.8415 -42.4329 -91.8511 27.2178 146.6263 -5.2811 173.1825 -170.9574 7.5062 -67.7196 52.8265 171.7884 52.4748 173.021 -68.0171 172.6409 -66.813 52.1489 4.0374 -176.1024 -119.3638 60.4965 121.9661 -58.1736 70.2394 -110.0391 -170.5476 9.1739 -47.3392 132.3824 179.7161 -0.7666 -0.009 179.5083 -179.4094 -0.426 0.3158 179.2993 102.9488 -75.5608 -16.8027 164.6877 -136.8707 44.6197 -89.8958 90.2672 30.9848 -148.8521 155.5378 -24.2991 -0.1646 179.9698 -179.6792 0.4553 -0.452 179.1963 -179.4372 0.2111 -179.9902 0.9015 -0.1513 -179.2596 -179.9793 -0.2276 0.1817 179.9334 0.0314 -179.7437 179.8968 0.1216 0.2762 -179.9488 -179.3702 0.4048 0.0875 179.9973 179.1813 -0.9089 -0.1479 -179.9938 -179.8986 0.2555 -0.0517 179.8898 -179.9614 -0.0199 0.0815 -179.86 179.9274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 378.2966999999997 AuxInfo=1/0/N:28,23,26,27,20,21,24,25,17,18,15,16,12,10,19,13,9,22,11,14,8,7,6,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:51SOO1O1O1NNNCCC3CC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s1s9;s3s7s9;s1;s12;s2s4s6;s7;s2;s13;s13;s16;s17;s18;s5s8s15;s20s21;s19;s19;s24;s25;s26s27;s9;s10;s10;s6;s12;s12;s7;s15;s15;s16;s16;s17;s18;s20;s21;s23;s24;s25;s26;s27;s28;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3145489 0.0676573 0.0600747 -14.04365 -14.02672 -14.01146 -10.04463 -10.02006 -10.00920 -9.96700 -9.95362 -9.95348 -9.93685 -9.92877 -9.91508 -9.91155 -9.90461 -9.90433 -9.90383 -9.90255 -9.90231 -9.90190 -9.90175 -9.90049 -9.89871 -9.89393 -7.68393 -5.70753 -5.70173 -5.69233 -1.02686 -0.99611 -0.97877 -0.94505 -0.86435 -0.85800 -0.82483 -0.79133 -0.78596 -0.76237 -0.72374 -0.70491 -0.68230 -0.67916 -0.67708 -0.66033 -0.63607 -0.60845 -0.57157 -0.56057 -0.55082 -0.54758 -0.54070 -0.53437 -0.53063 -0.52189 -0.50465 -0.48748 -0.47758 -0.46416 -0.46273 -0.44796 -0.43853 -0.43586 -0.43033 -0.42209 -0.42006 -0.41348 -0.40896 -0.40015 -0.39940 -0.39030 -0.38104 -0.37892 -0.37678 -0.37241 -0.36695 -0.36522 -0.36123 -0.35800 -0.35517 -0.35009 -0.34826 -0.33944 -0.33098 -0.32103 -0.31316 -0.30944 -0.29968 -0.29640 -0.29503 -0.28481 -0.25206 -0.25104 -0.24006 -0.23813 -0.23420 -0.22891 -0.22885 -0.22717 -0.22390 -0.22054 -0.20741 -0.19119 -0.04407 -0.04341 -0.04036 -0.03557 -0.03441 -0.03038 -0.00338 0.00648 0.03439 0.04261 0.06250 0.07554 0.08514 0.09267 0.09768 0.10026 0.10276 0.10533 0.10809 0.11397 0.11966 0.12394 0.13016 0.13099 0.13419 0.13419 0.13742 0.14078 0.14533 0.14880 0.15069 0.15845 0.15981 0.16495 0.16665 0.17193 0.18002 0.18185 0.18932 0.19149 0.19433 0.19835 0.20757 0.22417 0.22669 0.22969 0.23102 0.23742 0.24220 0.25222 0.26276 0.26467 0.26686 0.27131 0.28237 0.28353 0.28639 0.29031 0.29287 0.29542 0.30155 0.30488 0.30855 0.31625 0.31675 0.32462 0.33047 0.33292 0.33812 0.34755 0.34920 0.35282 0.35528 0.35924 0.36479 0.36829 0.37140 0.37404 0.37531 0.38191 0.38442 0.39038 0.39061 0.39457 0.39733 0.40418 0.40603 0.40926 0.41200 0.42067 0.42399 0.43010 0.43484 0.43936 0.44354 0.44936 0.45469 0.46512 0.47661 0.48377 0.48890 0.49529 0.50077 0.50429 0.51478 0.52854 0.53196 0.53800 0.53997 0.56284 0.56495 0.57453 0.58959 0.60161 0.61219 0.61537 0.61841 0.62285 0.63011 0.63555 0.63676 0.64857 0.65404 0.66586 0.66632 0.68524 0.70110 0.70495 0.71507 0.73684 0.73720 0.75356 0.76550 0.77012 0.78340 0.79006 0.80149 0.80789 0.81690 0.81821 0.83139 0.83997 0.84939 0.86440 0.86684 0.88188 0.88893 0.90317 0.91381 0.91434 0.92000 0.92738 0.94275 0.94738 0.95418 0.96201 0.97666 0.99672 0.99961 1.00292 1.02046 1.02814 1.02918 1.04330 1.04918 1.06986 1.08441 1.08935 1.09574 1.10815 1.12170 1.12265 1.12621 1.13355 1.14937 1.18170 1.18712 1.19305 1.21012 1.22920 1.25058 1.27733 1.28968 1.34125 1.35400 1.37424 1.39768 1.45707 1.48067 1.50281 1.51572 1.52266 1.68358 1.73786 1.74326 1.76296 5.18413 5.25696 5.32648 7.47834 22.30063 22.31966 22.37963 22.41728 22.46130 22.52571 22.53462 22.55877 22.56061 22.56752 22.57926 22.59830 22.62641 22.63983 22.66539 22.67571 22.68681 22.69326 22.79571 22.80259 31.45831 31.49195 31.49230 41.53428 41.54377 41.56772 41.57247 191.73497 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 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0.00193 -0.00010 -0.00272 -0.00312 0.00011 0.00174 -0.00021 0.00135 0.00011 -0.00045 0.00074 0.00253 -0.00406 0.00002 0.00050 0.00420 0.00220 -0.00038 -0.00002 0.00002 -0.00061 0.00003 -0.00003 0.00048 0.00020 0.00082 0.00001 -0.00030 -0.00054 0.00037 0.00002 0.00030 0.00026 -0.00030 0.00023 0.00005 -0.00002 0.00002 0.00002 -0.00032 0.00001 -0.00008 -0.00026 -0.00006 0.00004 0.00001 -0.00039 -0.00027 -0.00042 -0.00090 -0.00061 -0.00187 -0.00755 0.00024 0.00210 -0.00249 -0.00141 0.00118 -0.00099 -0.00285 0.00134 -0.00014 0.00139 -0.00001 0.00106 -0.00402 0.00059 -0.00880 -0.01334 0.00717 -0.00061 -0.00590 -0.01116 0.03027 0.01498 -0.00426 0.01917 -0.10008 -0.04329 0.00560 -0.00096 0.03409 -0.00937 0.01442 -0.01244 0.01000 -0.00057 -0.00794 -0.00372 0.01724 -0.00497 0.02978 0.01334 -0.01100 -0.00735 -0.00497 -0.06741 -0.00399 -0.00768 0.04980 -0.01005 -0.01208 -0.03409 0.01470 -0.00021 0.00631 -0.00155 0.00120 -0.01456 -0.02364 -0.00056 -0.00401 -0.01021 -0.04340 -0.00557 -0.00265 0.00461 -0.00885 0.00006 0.02058 0.00977 -0.02079 0.05308 0.01561 -0.04404 -0.02341 0.11750 -0.00163 0.06181 0.11165 0.04054 -0.08289 0.03150 0.04995 -0.18838 -0.40205 -0.02897 -0.14492 -0.06642 -0.04872 0.06632 0.06696 -0.11808 -0.03465 -0.54236 -0.63757 -0.23056 0.73697 0.06664 -0.28911 -0.49235 -0.03327 -0.39277 0.37403 -0.23543 -0.62506 -0.58225 0.25814 -0.07807 -0.13685 -0.22000 -0.03451 -0.02595 -0.00759 0.04158 -0.20390 0.13173 -0.19810 0.17734 0.25258 -0.41272 0.19912 -0.59369 -0.06410 -0.47586 0.07018 -0.31675 -0.05957 0.34497 -0.10594 -0.16921 0.35508 -0.68375 0.10734 0.38584 0.26390 -0.21490 0.06357 0.24507 -0.18896 0.17072 0.16610 0.02848 -0.16112 0.36620 -0.24855 -0.25347 0.30124 -0.19034 0.10969 -0.24515 0.22870 0.38258 0.05865 0.07794 0.00503 0.12973 0.07818 -0.12984 -0.17833 0.04541 -0.03883 0.01962 0.05421 0.09828 -0.01104 0.02366 0.35120 0.11248 0.04978 -0.16362 -0.10706 0.03886 0.02240 -0.22162 -0.14708 0.20099 0.00919 0.15363 -0.19986 0.03750 0.03508 -0.33605 0.08387 0.08207 -0.00114 0.12870 -0.39687 0.01925 -0.19892 0.19670 -0.06143 -0.28857 -0.15622 -0.19610 0.02736 0.13522 0.03629 -0.27868 -0.35814 0.00203 0.01889 -0.04803 -0.13592 -0.22374 0.01438 0.37906 -0.70778 0.39379 -0.22983 -0.13319 -0.73740 -0.18873 -0.28183 -1.26673 0.47320 -0.11749 0.11165 -0.15839 0.42397 -0.75759 0.54354 0.46642 0.19757 0.05560 -1.30180 -0.11143 0.19599 -0.87379 -0.52574 0.39525 0.16945 -0.20188 0.68356 0.03901 -0.48757 -0.55665 0.05093 -0.57401 -0.06441 1.34833 0.56811 -0.71926 -0.27138 -0.41188 0.19937 -0.44983 -1.18395 -0.80186 0.20681 -0.29900 0.31982 0.36586 -0.25860 -0.19850 -0.01139 -0.25337 0.21127 0.58841 0.24625 0.11701 -0.51192 -0.07993 -0.02525 -0.24373 -0.00941 -0.06305 0.23925 0.10267 -0.11237 0.02710 0.10082 -0.01236 0.02518 -0.00191 0.01134 0.00087 0.00760 -0.00834 -0.00003 0.01563 -0.00127 0.00440 -0.01366 -0.02064 0.00071 0.01662 -0.00140 -0.00056 -0.01776 0.00345 0.00149 -0.00108 0.00970 -0.02781 0.00096 -0.04720 -0.00040 -0.00252 0.01217 0.02860 0.00488 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 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 1 -0.6563 -1.2976 -0.5622 1.5590 -176.4186 -165.3065 -160.4643 4.3616 0.7588 -1.0838 -9.0221 2.0899 6.9322 4.3616 0.7588 -1.0838 -160.8800 -18.7569 7.3769 -35.5790 -72.6095 112.5347 -29.0711 -16.2364 10.1067 -28.1261 -19031.9252 -3163.5604 -1180.6775 477.9452 199.6654 312.5566 243.6800 -179.8937 320.6242 -3563.4166 -3150.0300 -712.7568 93.7159 -11.3892 84.8340 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.2966999999997 AuxInfo=1/0/N:28,23,26,27,20,21,24,25,17,18,15,16,12,10,19,13,9,22,11,14,8,7,6,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:51SOO1O1O1NNNCCC3CC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s1s9;s3s7s9;s1;s12;s2s4s6;s7;s2;s13;s13;s16;s17;s18;s5s8s15;s20s21;s19;s19;s24;s25;s26s27;s9;s10;s10;s6;s12;s12;s7;s15;s15;s16;s16;s17;s18;s20;s21;s23;s24;s25;s26;s27;s28;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2177197 0.0833559 0.0656476 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= 307 308 308 308 309 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 23871 NPrTT= 120951 LenC2= 18722 LenP2D= 55230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.11D-03 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 306 307 307 307 307 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1636.94893790170 -1636.84903021791 0.099907683797 -1637.31141747101 -0.462387253105 -1637.34049787013 -0.029080399117 -1637.49285190931 -0.152354039181 -1637.49751690920 -0.004664999889 -1637.49852941158 -0.001012502385 -1637.49873005497 -0.000200643384 -1637.49874992526 -0.000019870298 -1637.49872820073 0.000021724539 -1637.49873386191 -0.000005661183 -1637.49873188908 0.000001972832 -1637.49873437225 -0.000002483171 -1637.49873445862 -0.000000086370 -1637.49873446087 -0.000000002250 -1637.49873446129 -0.000000000423 -1637.49873446129 0.000000000001 -1637.49873446133 -0.000000000039 -1637.49873446 18 1.631815871633e+03 -9.245952782929e+03 3.273277535424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 939524096 MDV= 939295299 LenX= 939295299 LenY= 939183302 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. -2.58205691e-01 -5.10518954e-01 -2.21179883e-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 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000001562 -0.012065175 0.026707533 0.011342433 -0.002391345 0.014530957 -0.000817839 0.022049151 0.066193263 -0.017692664 0.020046764 -0.057049119 0.050206080 -0.020499779 -0.044539015 0.000937560 0.013135348 -0.012229517 0.000148284 0.001442451 0.006976826 -0.010115224 0.004286327 0.000235995 -0.020277442 0.003341426 -0.008745996 -0.015603172 -0.010931134 -0.017167313 -0.000683908 -0.004311401 -0.069703807 0.012262745 -0.001189093 -0.021459576 0.006326424 -0.001056210 -0.007804642 0.033647111 -0.025479505 0.047694983 -0.003898236 0.014661135 0.001635995 -0.004550595 0.010005893 0.007937105 -0.003965544 -0.004585119 0.000109088 0.003301228 0.009389475 -0.007279966 0.000343020 0.011389829 0.003804633 -0.002878100 -0.008927827 0.004977859 0.009897702 0.003572001 0.003617950 -0.034453885 0.023212925 0.044763359 0.007819876 -0.002461725 0.007304564 0.002937115 0.005019722 -0.010548624 -0.000428924 0.000444363 0.005594511 -0.000176302 -0.003210704 -0.009062673 -0.003956845 -0.005886309 0.008254472 -0.005703663 -0.008652402 -0.002775100 0.002203097 -0.004275255 0.016155823 0.001143266 0.007459671 -0.000800279 0.005639361 0.001914895 0.000104458 -0.004035893 0.001839622 -0.002343667 -0.000463937 -0.003286005 0.003998495 -0.003273177 -0.000854738 0.002424062 -0.004936006 -0.003436592 -0.004702874 -0.001859085 -0.007308201 0.004850705 0.000172518 -0.008894012 -0.004219596 -0.000557494 -0.001776320 0.000621859 -0.006697085 -0.000993780 -0.004366697 -0.004324188 -0.001300857 -0.001046226 -0.001484599 -0.001300021 0.000012034 -0.000604196 -0.004109069 0.002509964 0.004006377 0.002225407 0.000483526 0.003591669 -0.001775750 0.003626243 -0.000551131 0.001005757 0.000412981 0.000522727 0.002447413 0.004667269 -0.000571176 -0.001320322 -0.004537904 -0.002393442 -0.002780018 0.003379875 -0.002885140 -0.004049036 -0.001088723 0.008821024 -0.004987966 -0.000549099 -0.005429162 0.005206091 -0.001565978 0.069703807 0.014624026 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1637.53867910238 -1637.53873269033 -0.000053587946 -1637.53873157546 0.000001114871 -1637.53873307860 -0.000001503144 -1637.53873310694 -0.000000028334 -1637.53873313011 -0.000000023176 -1637.53873313134 -0.000000001230 -1637.53873313131 0.000000000035 -1637.53873313137 -0.000000000065 -1637.53873313 9 1.630404815065e+03 -9.181304607189e+03 3.241737506177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 939524096 MDV= 939295299 LenX= 939295299 LenY= 939183302 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.079830 -18.796970 -18.769174 -18.746082 -18.745024 -14.064361 -14.031202 -14.022525 -10.044993 -10.034510 -10.014769 -9.979204 -9.963602 -9.954814 -9.941830 -9.933385 -9.919477 -9.915563 -9.908628 -9.908184 -9.907759 -9.906589 -9.906384 -9.906047 -9.905206 -9.904711 -9.903791 -9.900623 -7.680142 -5.703750 -5.699102 -5.688718 -1.004166 -0.983059 -0.953925 -0.923233 -0.878637 -0.862739 -0.832477 -0.779555 -0.778294 -0.746419 -0.717699 -0.701205 -0.688374 -0.674725 -0.672525 -0.661697 -0.631161 -0.612423 -0.578760 -0.570508 -0.547860 -0.545334 -0.544768 -0.537005 -0.529033 -0.519174 -0.510372 -0.496934 -0.477249 -0.460019 -0.458877 -0.455754 -0.442547 -0.434740 -0.425449 -0.418376 -0.417402 -0.412688 -0.408603 -0.400607 -0.393658 -0.383799 -0.381491 -0.376992 -0.374389 -0.373599 -0.367886 -0.366570 -0.360483 -0.359101 -0.356488 -0.350931 -0.347642 -0.340987 -0.325666 -0.315582 -0.310853 -0.307546 -0.300433 -0.296879 -0.293781 -0.279576 -0.260726 -0.247864 -0.246116 -0.237262 -0.231661 -0.227767 -0.226581 -0.225371 -0.222826 -0.219667 -0.210369 -0.191189 -0.060720 -0.049389 -0.048120 -0.040605 -0.038229 -0.037359 -0.010898 0.000921 0.022087 0.025350 0.052779 0.064225 0.077109 0.087307 0.089442 0.096308 0.099497 0.102169 0.104688 0.109004 0.112164 0.120252 0.126917 0.130196 0.130910 0.133909 0.136877 0.139295 0.142367 0.145552 0.146943 0.154539 0.156797 0.158064 0.164108 0.169106 0.174326 0.177438 0.181587 0.186683 0.188809 0.195203 0.202500 0.220121 0.221970 0.223675 0.228099 0.232183 0.242859 0.251072 0.258453 0.260057 0.267646 0.274377 0.274756 0.278501 0.283660 0.285392 0.287666 0.289344 0.294711 0.301658 0.307303 0.314713 0.320169 0.321301 0.323099 0.332157 0.335916 0.339815 0.344016 0.347069 0.349930 0.354739 0.359491 0.360467 0.362914 0.367796 0.369325 0.373104 0.376505 0.379273 0.379375 0.386350 0.395539 0.396655 0.403320 0.404622 0.405560 0.409060 0.415816 0.421156 0.426757 0.432589 0.438049 0.441423 0.442773 0.449758 0.462058 0.467896 0.473100 0.476904 0.483814 0.491108 0.493544 0.497324 0.507148 0.508416 0.515242 0.533525 0.539927 0.560320 0.580117 0.585428 0.599859 0.603258 0.611544 0.615052 0.618916 0.621035 0.625392 0.630669 0.644199 0.653226 0.660314 0.669415 0.679010 0.686954 0.690580 0.700349 0.714653 0.721457 0.729944 0.742622 0.762586 0.771408 0.782033 0.791835 0.801730 0.805187 0.818172 0.824750 0.828162 0.850018 0.856757 0.877796 0.886039 0.893457 0.901460 0.912501 0.914463 0.922060 0.924195 0.933759 0.951832 0.953924 0.974267 0.988618 0.991882 1.002782 1.012842 1.021823 1.031886 1.042412 1.060189 1.064601 1.084596 1.099113 1.102707 1.107625 1.110864 1.115044 1.125316 1.141965 1.166096 1.174545 1.182078 1.188688 1.207793 1.249477 1.250960 1.259405 1.278413 1.310742 1.325942 1.343882 1.376794 1.406812 1.484124 1.489424 1.503460 1.509937 1.687129 1.694382 1.712497 1.750612 5.162410 5.190797 5.276371 7.406951 22.299843 22.315013 22.367233 22.395961 22.428140 22.521509 22.527949 22.552729 22.554786 22.563127 22.576171 22.595425 22.607647 22.622013 22.653729 22.663766 22.672053 22.680086 22.774898 22.783648 31.438384 31.480002 31.496022 41.526767 41.537408 41.548460 41.554657 191.643101 121.096324 29.116082 29.117468 29.117709 29.117735 22.045277 22.044708 22.045389 15.959072 15.957121 15.958629 15.958155 15.957038 15.957995 15.956740 15.956562 15.955915 15.955429 15.956283 15.955052 15.956060 15.955934 15.956035 15.956113 15.955074 15.956001 15.954800 15.954514 18.393654 17.453684 17.460861 17.474225 2.395602 2.409918 2.502875 2.741822 2.150847 2.066309 2.136005 1.489191 1.500848 1.633956 1.597364 1.619874 1.648582 1.607703 1.606359 1.797700 1.673064 1.643203 1.737283 1.750682 1.437539 1.632381 1.464878 1.621287 1.550088 1.559946 1.484786 1.414378 1.537982 1.132592 1.060863 1.253805 1.384508 1.554086 1.626168 1.237762 1.364805 1.389620 1.412485 1.559964 1.616017 1.661875 1.450567 1.383629 1.243713 1.274792 1.668005 1.495923 1.681988 1.665070 1.371303 1.719107 1.668010 1.511866 1.124113 1.148374 1.459199 1.712500 1.482522 1.383878 1.598863 1.769943 2.072117 2.266195 2.289699 1.985283 1.987044 2.176627 1.202861 1.158012 1.517688 1.267473 2.303660 1.883744 2.107004 1.586855 1.550027 2.133221 1.378073 1.384237 2.188195 1.973953 1.871618 1.617838 2.037812 1.577064 1.412357 1.400404 1.495463 1.428286 1.465394 1.516111 1.510014 1.404785 1.515292 1.427912 1.461523 1.161739 1.281453 1.280760 1.409625 1.391905 1.220905 1.379610 1.580480 1.403482 1.280088 1.461011 1.329161 1.450482 1.585547 1.384242 1.741548 1.412344 1.606197 1.674803 1.782245 1.471513 1.113414 1.141226 1.247772 1.325267 1.327841 1.537262 1.231146 1.554466 1.621481 1.667938 1.403836 1.442383 1.504397 1.450433 1.362742 1.453985 1.522959 1.602068 1.693241 1.773569 1.628135 1.696294 1.725435 2.168445 1.684325 1.707037 2.178644 1.682609 1.634917 1.800975 1.840421 1.681747 1.968832 1.697727 1.789588 2.370280 2.043279 1.732816 1.658912 1.725685 1.651670 1.990618 1.815588 1.811285 1.979816 1.888347 1.874103 1.927365 1.952694 1.925468 1.882045 2.041357 2.068051 2.539441 2.339657 2.237472 2.275970 2.385015 2.200038 2.116551 2.923023 2.013213 2.331820 2.282177 2.163695 2.116140 2.247091 2.117554 2.319238 2.287483 2.304562 2.216319 2.424227 2.159979 2.525514 2.135445 2.791587 2.991278 2.178912 2.338844 2.018871 2.289585 2.379608 2.493993 2.433225 2.268286 2.634742 2.806256 2.448516 2.618214 2.691865 2.555973 2.590122 2.655788 2.638607 2.688065 2.843982 2.730164 2.603384 2.726082 2.789147 2.783571 2.872289 2.892270 2.888944 2.941543 2.917346 2.899475 2.912618 2.937803 2.866621 3.059863 3.002168 2.905900 3.014922 2.835186 2.920395 2.932364 3.020942 2.965148 2.908406 2.813035 2.816092 2.751901 2.872441 2.711200 2.733305 2.776985 2.754226 2.847307 2.834773 2.719089 2.681458 2.821119 2.736056 2.827550 3.040190 2.846986 2.741726 3.051430 2.714211 3.072824 3.002183 2.970191 3.471317 3.008196 3.150202 3.747823 5.198980 5.152262 5.086900 5.234402 13.879486 13.843144 13.867195 29.714883 57.409223 57.408161 57.398095 57.407841 57.404084 57.409772 57.410211 57.406484 57.404272 57.388960 57.401969 57.398031 57.386853 57.396606 57.386817 57.385500 57.395427 57.395181 57.381233 57.381125 80.074337 80.072979 80.073713 105.845741 105.843785 105.844653 105.844419 495.176801 1.630404815065D+03 PT16911.300S 2018-04-17T01:00:08.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 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 0.74104 1.22735 0.97769 1.00779 1.07080 0.86011 1.78939 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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 0.74108 1.22729 0.97844 1.00809 1.07559 0.88771 1.79358 1.80508 1.79527 0.21201 0.21027 0.21200 0.63288 0.77923 0.65169 0.47596 0.79299 0.54346 1.13241 0.85929 0.95100 0.89256 0.98950 1.26879 1.15454 0.19977 0.47486 0.35592 1.13249 0.85923 0.96571 0.87761 1.27261 1.08365 1.03045 0.45922 0.39126 0.23742 1.13250 0.85922 0.96847 0.86261 1.26579 1.08070 1.04137 0.43171 0.40705 0.26685 1.13252 0.85920 0.97126 0.86271 1.03569 1.11060 1.23041 0.27191 0.38105 0.43270 1.15907 0.83122 0.81976 0.70631 0.94747 1.18379 1.00683 0.09016 0.45264 0.18464 1.15916 0.83113 0.82542 0.71007 0.97654 1.12701 1.00728 0.12476 0.39192 0.18721 1.15916 0.83124 0.83073 0.73243 1.04869 1.08666 1.00012 0.29362 0.38182 0.22579 1.17432 0.81408 0.72806 0.60632 0.82357 0.89151 0.89028 0.05651 0.07745 0.13278 1.17435 0.81415 0.71532 0.78788 0.93775 0.84622 0.85009 0.26473 0.13667 0.14232 1.17455 0.81403 0.78778 0.27091 0.86454 0.76893 0.83810 0.07173 0.12404 0.03109 1.17434 0.81410 0.71394 0.86703 0.82402 0.92599 0.89052 0.16325 0.26303 0.19258 1.17440 0.81402 0.75517 0.38301 0.87588 0.88334 0.82113 -0.07087 -0.16087 0.04154 1.17451 0.81434 0.80094 0.13567 0.84866 0.79013 0.83444 0.05751 0.14415 0.08968 1.17429 0.81421 0.73454 0.66900 0.82236 0.89892 0.93224 0.08042 0.13511 0.22664 1.17441 0.81407 0.74260 0.71461 0.68512 0.91600 0.99129 0.07648 0.13039 0.23255 1.17440 0.81405 0.75310 0.55250 0.89691 0.88506 0.82598 0.20333 0.07078 0.17794 1.17441 0.81399 0.75423 0.57560 0.87261 0.91900 0.81548 0.10547 0.21992 0.19293 1.17440 0.81404 0.75868 0.36635 0.79012 0.89143 0.90625 0.19628 -0.17631 -0.18931 1.17442 0.81416 0.75622 0.51778 0.87636 0.90582 0.82084 0.03769 0.17026 0.15055 1.17442 0.81414 0.75601 0.52046 0.89572 0.88618 0.82039 0.17711 0.02304 0.16679 1.17460 0.81416 0.79421 0.23334 0.82677 0.80356 0.83308 0.07616 0.12544 0.07551 1.17443 0.81417 0.75595 0.53196 0.88106 0.89045 0.82842 0.08676 0.07195 0.20333 1.17441 0.81403 0.75539 0.56179 0.76227 0.91471 0.92837 0.22923 0.02593 0.20339 1.17441 0.81406 0.75509 0.54493 0.76920 0.92688 0.90907 0.22991 0.12178 0.13724 1.17442 0.81415 0.75604 0.51986 0.76696 0.92441 0.91227 0.22233 0.06564 0.07073 1.17442 0.81416 0.75588 0.52029 0.77156 0.91141 0.92110 0.23741 -0.01119 0.13046 1.17443 0.81417 0.75698 0.53118 0.76442 0.93486 0.89896 0.22297 0.13788 -0.00350 0.50703 0.21378 0.50582 0.17316 0.51173 0.25641 0.47338 0.15635 0.51186 0.22208 0.51003 0.21651 0.49393 0.19002 0.50969 0.23935 0.50626 0.23117 0.50861 0.25003 0.51509 0.26387 0.51497 0.24091 0.50896 0.19540 0.51602 0.25776 0.51582 0.25096 0.51594 0.25539 0.51194 0.21903 0.51579 0.25096 0.51593 0.25760 0.51602 0.25731 0.51590 0.25539 0.48786 0.17000 0.47323 0.15594 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 S O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.177369 -0.278635 -0.309641 -0.316283 -0.288060 -0.381892 -0.340492 -0.590247 -0.194883 -0.669491 0.254299 -0.828795 0.483258 0.309958 -0.487730 -0.477518 -0.354047 -0.443631 0.468072 -0.224102 -0.234268 0.243167 -0.238476 -0.369519 -0.382574 -0.226798 -0.225513 -0.232365 0.279189 0.321026 0.231864 0.370267 0.266064 0.273456 0.316050 0.250963 0.262570 0.241354 0.221038 0.244119 0.295645 0.226217 0.233229 0.228671 0.269035 0.233255 0.226464 0.226671 0.228716 0.342145 0.370830 0.00000 -1.84646527e-01 9.41426132e-02 -3.46647539e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4693 0.2393 -0.8811 1.0266 -182.9113 -157.9134 -160.3671 3.7602 -4.4626 -7.4436 -15.8474 9.1506 6.6968 3.7602 -4.4626 -7.4436 -188.1199 -57.3268 21.3328 -23.1994 -38.7517 105.4679 3.0077 -6.7146 1.5727 -29.0758 -16010.5805 -4766.7739 -1292.6687 -474.1212 106.3691 34.4523 335.3999 -134.6526 493.5720 -3148.5243 -2532.6593 -991.7292 32.9358 14.6029 16.5977 0 -1637.5387331 6.724E-9 3.212E-5 -11.782153,6.8032145,4.9789386,2.7956024,-3.3178389,-5.5341546 C01 [X(C20H23N3O4S1)] -0.1846465 0.0941426 -0.3466475 @ -0.000026556 -0.000080748 0.000031183 -0.000009758 -0.000032594 0.000009707 -0.000042461 0.000029015 0.000018625 -0.000005446 -0.000010387 -0.000027233 0.000025735 -0.000067363 -0.000051772 0.000097955 -0.000037790 0.000079942 -0.000017988 -0.000032328 -0.000041833 -0.000018056 -0.000065524 0.000025790 0.000052894 0.000098660 -0.000043274 0.000001878 0.000047016 -0.000009654 -0.000041543 -0.000101483 -0.000040142 0.000075597 0.000033954 -0.000035459 -0.000030069 -0.000019121 0.000035175 -0.000038840 0.000037270 0.000005848 -0.000022158 -0.000030735 -0.000031546 -0.000001622 0.000006191 0.000001287 0.000013623 -0.000013391 0.000022455 -0.000019250 -0.000023313 -0.000048596 0.000016519 0.000002492 0.000002320 -0.000012955 0.000006129 -0.000007022 0.000009661 -0.000017460 0.000012305 0.000020301 0.000181850 0.000121694 0.000005937 0.000017732 -0.000009632 -0.000007190 -0.000004437 0.000025963 -0.000001233 -0.000016433 0.000000014 0.000001497 0.000016131 0.000002062 0.000001033 0.000008817 -0.000002416 0.000004498 0.000011819 -0.000001902 0.000015569 0.000010296 -0.000017330 -0.000000890 -0.000017102 0.000015049 -0.000008479 0.000004493 0.000004717 -0.000034362 -0.000005153 0.000009947 -0.000015260 -0.000007344 -0.000002958 -0.000010388 0.000012362 0.000000464 -0.000020083 0.000037518 -0.000006687 0.000022307 -0.000018391 -0.000002260 0.000000444 -0.000012795 0.000016676 0.000002883 -0.000002892 -0.000007358 0.000013035 0.000009441 -0.000004906 0.000002062 0.000013802 0.000005492 -0.000008311 -0.000014530 0.000012667 -0.000003893 0.000003103 -0.000010526 -0.000005054 -0.000002221 -0.000001343 -0.000002276 0.000004912 -0.000009249 -0.000001873 0.000002497 -0.000007432 0.000001690 -0.000001728 -0.000003883 -0.000001982 0.000005693 0.000004277 0.000000601 0.000003085 -0.000005565 -0.000000655 0.000006861 -0.000004240 0.000009638 0.000011292 -0.000020829 0.000013274 0.000012831 -0.000008613 378.2966999999997 AuxInfo=1/0/N:28,23,26,27,20,21,24,25,17,18,15,16,12,10,19,13,9,22,11,14,8,7,6,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:51SOO1O1O1NNNCCC3CC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s1s9;s3s7s9;s1;s12;s2s4s6;s7;s2;s13;s13;s16;s17;s18;s5s8s15;s20s21;s19;s19;s24;s25;s26s27;s9;s10;s10;s6;s12;s12;s7;s15;s15;s16;s16;s17;s18;s20;s21;s23;s24;s25;s26;s27;s28;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000294947 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H23N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 378.2966999999997 0 1 AuxInfo=1/0/N:28,23,26,27,20,21,24,25,17,18,15,16,12,10,19,13,9,22,11,14,8,7,6,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:51SOO1O1O1NNNCCC3CC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s1s9;s3s7s9;s1;s12;s2s4s6;s7;s2;s13;s13;s16;s17;s18;s5s8s15;s20s21;s19;s19;s24;s25;s26s27;s9;s10;s10;s6;s12;s12;s7;s15;s15;s16;s16;s17;s18;s20;s21;s23;s24;s25;s26;s27;s28;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14246.inp" -scrdir="/scratch/" chk=000294947-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294947 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000377 0.000084 0.088550 0.024109 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.403073e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2671.6235856672 334 776 334 106 106 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 51 51 51 1.00e+00 60 F C20H23N3O4S 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 0 378.2966999999997 AuxInfo=1/0/N:28,23,26,27,20,21,24,25,17,18,15,16,12,10,19,13,9,22,11,14,8,7,6,5,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:51SOO1O1O1NNNCCC3CC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s1s9;s3s7s9;s1;s12;s2s4s6;s7;s2;s13;s13;s16;s17;s18;s5s8s15;s20s21;s19;s19;s24;s25;s26s27;s9;s10;s10;s6;s12;s12;s7;s15;s15;s16;s16;s17;s18;s20;s21;s23;s24;s25;s26;s27;s28;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2177197 0.0833559 0.0656476 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= 23871 NPrTT= 120951 LenC2= 18722 LenP2D= 55230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.11D-03 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 307 307 308 308 308 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1636.99913994226 -1636.77342003042 0.225719911843 -1637.33098542901 -0.557565398594 -1637.34173393569 -0.010748506676 -1637.46000246374 -0.118268528053 -1637.53571346836 -0.075711004622 -1637.53794169956 -0.002228231198 -1637.53836729837 -0.000425598806 -1637.53844784188 -0.000080543517 -1637.53862497791 -0.000177136022 -1637.53862006010 0.000004917802 -1637.53862919543 -0.000009135324 -1637.53863233694 -0.000003141507 -1637.53863249071 -0.000000153774 -1637.53863249878 -0.000000008073 -1637.53863249950 -0.000000000723 -1637.53863249962 -0.000000000112 -1637.53863249963 -0.000000000010 -1637.53863250 18 1.630405298130e+03 -9.181305508978e+03 3.241737992681e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357880 IEndB= 357880 NGot= 939524096 MDV= 939294747 LenX= 939294747 LenY= 939182750 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523248 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= 650000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.42D-14 1.00D-09 XBig12= 4.32D+02 7.25D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.42D-14 1.00D-09 XBig12= 1.69D+02 3.00D+00. 153 vectors produced by pass 2 Test12= 2.42D-14 1.00D-09 XBig12= 5.63D-01 6.86D-02. 153 vectors produced by pass 3 Test12= 2.42D-14 1.00D-09 XBig12= 4.21D-04 1.38D-03. 119 vectors produced by pass 4 Test12= 2.42D-14 1.00D-09 XBig12= 6.58D-08 1.58D-05. 13 vectors produced by pass 5 Test12= 2.42D-14 1.00D-09 XBig12= 6.20D-12 2.21D-07. 3 vectors produced by pass 6 Test12= 2.42D-14 1.00D-09 XBig12= 2.21D-15 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.81D-15 Solved reduced A of dimension 747 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.000 -0.504 277.587 -2.980 13.378 211.411 462.578 11.290 479.313 10.536 29.108 469.087 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8514.600S 2018-04-17T01:35:51.000+02:00 -88.07983 -18.79698 -18.76917 -18.74608 -18.74503 -14.06437 -14.03119 -14.02254 -10.04499 -10.03452 -10.01477 -9.97921 -9.96360 -9.95481 -9.94184 -9.93338 -9.91946 -9.91555 -9.90862 -9.90817 -9.90775 -9.90658 -9.90637 -9.90604 -9.90519 -9.90470 -9.90378 -9.90061 -7.68014 -5.70375 -5.69910 -5.68871 -1.00417 -0.98306 -0.95393 -0.92323 -0.87864 -0.86274 -0.83248 -0.77954 -0.77829 -0.74642 -0.71770 -0.70120 -0.68837 -0.67472 -0.67252 -0.66170 -0.63116 -0.61242 -0.57876 -0.57051 -0.54785 -0.54534 -0.54476 -0.53700 -0.52903 -0.51917 -0.51037 -0.49694 -0.47725 -0.46001 -0.45887 -0.45575 -0.44255 -0.43474 -0.42545 -0.41837 -0.41740 -0.41268 -0.40860 -0.40061 -0.39365 -0.38380 -0.38149 -0.37699 -0.37438 -0.37360 -0.36789 -0.36657 -0.36048 -0.35910 -0.35649 -0.35093 -0.34765 -0.34099 -0.32565 -0.31558 -0.31085 -0.30754 -0.30043 -0.29687 -0.29378 -0.27958 -0.26073 -0.24786 -0.24612 -0.23727 -0.23166 -0.22776 -0.22657 -0.22537 -0.22282 -0.21966 -0.21037 -0.19118 -0.06072 -0.04938 -0.04811 -0.04060 -0.03822 -0.03735 -0.01090 0.00091 0.02208 0.02534 0.05277 0.06421 0.07711 0.08731 0.08945 0.09632 0.09951 0.10217 0.10470 0.10901 0.11217 0.12025 0.12692 0.13020 0.13092 0.13391 0.13688 0.13931 0.14238 0.14555 0.14694 0.15454 0.15680 0.15806 0.16412 0.16911 0.17433 0.17744 0.18161 0.18669 0.18881 0.19521 0.20251 0.22011 0.22199 0.22369 0.22812 0.23219 0.24283 0.25110 0.25846 0.26008 0.26771 0.27439 0.27482 0.27851 0.28368 0.28542 0.28768 0.28937 0.29474 0.30171 0.30731 0.31474 0.32018 0.32132 0.32308 0.33214 0.33591 0.33982 0.34403 0.34709 0.34995 0.35475 0.35950 0.36048 0.36291 0.36780 0.36932 0.37310 0.37650 0.37927 0.37938 0.38634 0.39557 0.39666 0.40339 0.40467 0.40561 0.40910 0.41582 0.42116 0.42678 0.43259 0.43808 0.44143 0.44280 0.44976 0.46208 0.46790 0.47311 0.47689 0.48383 0.49113 0.49353 0.49733 0.50715 0.50845 0.51523 0.53351 0.53992 0.56033 0.58013 0.58542 0.59987 0.60324 0.61156 0.61506 0.61892 0.62102 0.62539 0.63068 0.64419 0.65323 0.66026 0.66937 0.67899 0.68693 0.69058 0.70035 0.71465 0.72145 0.72993 0.74259 0.76258 0.77140 0.78204 0.79185 0.80173 0.80518 0.81818 0.82473 0.82816 0.85001 0.85677 0.87779 0.88607 0.89348 0.90146 0.91250 0.91447 0.92205 0.92419 0.93376 0.95184 0.95394 0.97429 0.98861 0.99188 1.00279 1.01285 1.02184 1.03184 1.04240 1.06019 1.06460 1.08460 1.09913 1.10271 1.10766 1.11088 1.11506 1.12532 1.14197 1.16610 1.17455 1.18208 1.18870 1.20780 1.24945 1.25096 1.25942 1.27842 1.31075 1.32596 1.34390 1.37681 1.40681 1.48414 1.48943 1.50344 1.50991 1.68712 1.69440 1.71250 1.75065 5.16239 5.19079 5.27633 7.40696 22.29986 22.31503 22.36724 22.39596 22.42814 22.52152 22.52796 22.55274 22.55480 22.56313 22.57616 22.59543 22.60765 22.62202 22.65374 22.66378 22.67207 22.68010 22.77491 22.78366 31.43837 31.47999 31.49603 41.52676 41.53741 41.54847 41.55465 191.64310 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 S O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.177135 -0.278708 -0.309520 -0.316328 -0.288063 -0.381894 -0.340468 -0.590270 -0.195029 -0.669331 0.254045 -0.828390 0.483336 0.310116 -0.487789 -0.477515 -0.353987 -0.443775 0.468299 -0.224096 -0.234304 0.243266 -0.238456 -0.369561 -0.382605 -0.226766 -0.225539 -0.232379 0.279217 0.321028 0.231826 0.370252 0.265994 0.273403 0.316064 0.250967 0.262595 0.241315 0.221022 0.244092 0.295644 0.226199 0.233237 0.228649 0.268967 0.233237 0.226446 0.226680 0.228722 0.342149 0.370873 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 N N N C C C C C C C C C C C C C C C C C C C C 0.177135 -0.278708 -0.309520 -0.316328 -0.288063 -0.011642 -0.024404 0.122752 0.084188 -0.116477 0.254045 -0.288993 0.483336 0.310116 0.025773 -0.015178 -0.109895 -0.148131 0.468299 0.002103 -0.001067 0.243266 -0.009807 -0.100594 -0.149368 -0.000320 0.001141 -0.003657 0.00000 1.81741829e-01 -1.83424829e-01 -3.10924297e-01 2.93999619e+02 -5.04072616e-01 2.77587404e+02 -2.97996527e+00 1.33775124e+01 2.11411436e+02 -9.9229 -7.1037 -3.4299 -0.0005 0.0010 0.0017 9.0961 10.8546 15.3787 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.6439 10.0631 14.7913 23.1342 28.1125 32.6505 37.0015 54.3298 64.3506 67.0009 78.6700 84.4999 88.7135 117.3983 140.4511 142.9055 155.1241 172.1171 197.4574 238.5237 239.7687 257.7776 283.4829 305.6788 319.2371 321.0809 341.9455 381.1573 403.4850 406.6349 422.5469 460.7022 473.4840 488.3153 511.5986 544.8501 553.3129 557.6819 588.2330 599.1149 614.3874 617.4068 621.5404 631.4692 650.6495 657.4417 668.4533 701.3805 705.1610 709.6942 721.7478 736.3180 757.9567 764.3308 773.0918 804.9767 815.8797 836.7393 854.0234 856.0094 860.4049 864.0651 888.9068 912.8732 933.7016 940.4585 943.5204 970.8970 980.4399 987.0922 988.4124 988.8128 990.9239 999.2586 1009.4024 1013.1145 1027.3204 1027.5316 1043.5667 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1.5517 3.0381 2.6062 3.6507 1.7587 3.0264 1.2544 2.1746 3.4841 2.2236 3.7972 3.4864 4.0759 4.6969 1.3154 2.2286 1.3326 1.4637 3.0849 1.6157 1.5668 2.3537 1.8944 1.4356 2.0116 2.4641 2.8798 3.5768 1.3610 1.3115 3.0178 2.2244 2.2151 4.0680 1.5235 1.5153 1.7685 1.5807 1.1166 1.0532 1.0705 1.6400 1.1188 1.1601 1.4788 1.6134 2.0721 2.7928 1.8392 1.1657 1.4411 1.4316 1.5341 1.2749 1.2667 1.2899 1.2628 1.3339 3.1974 8.2357 8.0386 2.0116 2.1714 1.1385 1.0983 1.1701 1.2301 1.8502 2.2854 2.2560 2.0626 2.5148 5.9309 6.0921 5.8783 6.0564 2.1066 8.8896 3.9023 1.0815 1.0566 1.0613 1.0587 1.0615 1.1085 1.1028 1.0916 1.1072 1.0863 1.0858 1.1037 1.0875 1.0908 1.0922 1.0957 1.0964 1.1014 1.1016 1.0534 1.0775 1.0782 1.0980 0.0001 0.0003 0.0005 0.0013 0.0024 0.0040 0.0050 0.0085 0.0157 0.0154 0.0280 0.0331 0.0341 0.0551 0.0667 0.0847 0.0826 0.1030 0.1001 0.1897 0.1719 0.2304 0.2107 0.3241 0.2244 0.1543 0.1901 0.2268 0.2688 0.2793 0.2532 0.5230 0.4903 0.5994 0.5244 0.4058 0.3290 0.9206 0.6687 0.4891 1.2748 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