Gaussian 09 GINC-KIMIK2124 CBGUSER 000005317 EM64L-G09RevD.01 14-Apr-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 396.3103999999998 0 1 AuxInfo=1/0/N:17,18,27,25,26,23,24,22,15,21,14,20,16,12,19,13,11,10,6,3,4,5,7,8,9,1,2/E:(1,2)(4,5)(6,7)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.3,19.1,20.1,22.1,24.1,25.1/rA:45SSO1OO1O1OO1O1NNCCCCC3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s2;;;s1s10;s1;s10s13;s11s12;s3s10s15;s13;s13;s4s5s14;s6s11;s2s20;s21;s22;s22;s23;s24;s25s26;s12;s14;s15;s17;s17;s17;s18;s18;s18;s11;s21;s4;s23;s24;s7;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12256.inp" -scrdir="/scratch/" chk=000005317.chk nprocshared=8 mem=31GB #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 000005317 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 32 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 4 4 5 6 7 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 17 17 17 18 18 18 20 21 21 22 22 23 23 24 24 25 25 26 26 27 12 13 7 8 9 21 16 19 39 19 20 42 12 14 16 15 20 37 15 28 14 17 18 19 29 16 30 31 32 33 34 35 36 21 22 38 23 24 25 40 26 41 27 43 27 44 45 1.83 1.8627 1.6307 1.4505 1.4506 1.7685 1.2101 1.3555 0.981 1.222 1.2291 0.9861 1.466 1.4488 1.3649 1.4606 1.3969 1.0174 1.5348 1.0944 1.5439 1.5348 1.5297 1.4954 1.0984 1.5418 1.0976 1.0967 1.0957 1.0957 1.0965 1.0962 1.0952 1.5165 1.5092 1.0979 1.3861 1.3861 1.3948 1.0862 1.395 1.0841 1.3948 1.0861 1.3948 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 7 7 8 8 9 19 2 12 12 14 15 15 20 1 1 1 10 10 15 1 1 1 14 14 17 10 10 10 13 13 19 11 11 11 12 12 16 3 3 10 13 13 13 31 31 32 13 13 13 34 34 35 4 4 5 6 6 11 2 2 2 20 20 22 21 21 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 1 2 2 2 2 2 2 4 7 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 13 8 9 21 9 21 21 39 42 14 16 16 20 37 37 10 15 28 15 28 28 14 17 18 17 18 18 13 19 29 19 29 29 12 16 30 16 30 30 10 15 15 31 32 33 32 33 33 34 35 36 35 36 36 5 14 14 11 21 21 20 22 38 22 38 38 23 24 24 25 40 40 26 41 41 27 43 43 27 44 44 26 45 45 91.1802 108.8341 108.7939 97.3527 121.6773 108.7886 108.6586 111.9393 115.6229 119.0268 95.483 125.201 122.9424 119.3675 117.6828 103.2586 116.7695 115.4954 87.589 112.3365 116.6935 103.6548 107.9184 108.9749 114.5169 111.3821 110.0368 107.4816 107.1725 107.1212 115.3175 111.6466 107.7207 117.7007 114.152 110.3989 85.9009 115.1914 111.4497 132.7634 135.806 91.0262 111.4047 111.2296 112.2506 106.6073 107.7838 107.2875 111.4894 111.8294 111.1816 107.7222 107.06 107.3183 124.2648 110.6831 125.052 123.9666 123.344 112.689 111.6253 107.1672 105.9402 113.3316 108.5709 109.9474 119.3637 119.3691 121.2671 119.3685 121.2688 119.3626 119.3585 122.9561 117.6781 120.0015 120.007 119.9914 120.0013 120.0292 119.9692 120.0031 120.0 119.9969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 12 8 9 21 7 7 7 8 8 8 9 9 9 39 39 14 14 14 16 16 16 12 12 12 16 16 16 12 12 14 14 20 20 20 37 37 37 15 15 37 37 1 1 1 10 10 10 28 28 28 1 1 1 17 17 17 18 18 18 1 1 1 14 14 14 18 18 18 1 1 1 14 14 14 17 17 17 10 10 13 13 29 29 11 11 12 12 30 30 6 6 6 11 11 11 2 2 20 20 38 38 21 21 24 24 21 21 23 23 22 22 40 40 22 22 41 41 23 23 43 43 24 24 44 44 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 12 12 12 13 13 13 7 7 7 21 21 21 21 21 21 21 21 21 19 19 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 15 15 15 15 15 15 20 20 20 20 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 10 15 28 14 17 18 42 42 42 20 22 38 20 22 38 20 22 38 5 14 1 15 28 1 15 28 13 19 29 13 19 29 3 15 3 15 12 16 30 12 16 30 6 21 6 21 11 16 30 11 16 30 11 16 30 10 19 29 10 19 29 10 19 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 4 5 4 5 4 5 3 10 3 10 3 10 2 22 38 2 22 38 23 24 23 24 23 24 25 40 25 40 26 41 26 41 27 43 27 43 27 44 27 44 26 45 26 45 25 45 25 45 31.3688 125.4091 -91.652 -36.4051 85.4217 -155.1089 30.7214 165.3225 -82.0548 48.1792 172.8162 -69.8239 -64.6338 60.0032 177.363 160.9117 -74.4513 42.9085 0.1682 -179.9342 -18.9691 -135.92 106.1244 116.7192 -0.2316 -118.1872 -8.0841 -132.5967 112.028 -129.7658 105.7215 -9.6537 -173.1443 0.2304 -41.5194 131.8553 -73.3826 -171.8327 61.7022 107.624 9.174 -117.2912 0.0105 -179.762 179.0198 -0.7527 141.3682 -103.4379 8.3669 -114.9892 0.2046 112.0095 -1.1239 114.0699 -134.1252 30.551 149.9855 -86.6465 -86.7577 32.6768 156.0447 147.5815 -92.984 30.3839 57.6004 176.391 -63.3849 172.4453 -68.7641 51.46 -61.1941 57.5965 177.8206 -60.8941 59.7774 179.7197 -174.6421 -53.9706 65.9717 57.2505 177.922 -62.1357 -175.9261 3.9705 64.4691 -115.6344 -60.951 118.9456 -68.6037 118.3757 172.801 -0.2196 57.3123 -115.7083 34.7364 -86.38 151.15 -145.4895 93.3942 -29.0759 86.4315 -93.592 -149.9737 30.0027 -28.2708 151.7057 179.9927 0.0868 0.0167 -179.8893 -179.9878 1.0182 -0.0118 -179.0058 -0.0179 179.9984 179.8899 -0.0938 0.008 -179.7702 179.0549 -0.7234 0.0144 179.9463 179.9982 -0.07 -0.0095 -179.9413 179.769 -0.1629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 21321 NPrTT= 107572 LenC2= 16731 LenP2D= 50296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 8.92D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00150 0.00307 0.00322 0.00366 0.00413 0.00579 0.00648 0.00740 0.01098 0.01267 0.01484 0.01696 0.01943 0.02140 0.02158 0.02159 0.02161 0.02169 0.02186 0.02229 0.02260 0.02272 0.02319 0.02498 0.03395 0.03960 0.04072 0.04160 0.04359 0.04538 0.04762 0.04906 0.05414 0.05505 0.05538 0.05653 0.05694 0.05720 0.06013 0.06495 0.06704 0.06992 0.07290 0.07609 0.08021 0.08149 0.08674 0.09002 0.10902 0.11727 0.12414 0.14829 0.15760 0.15926 0.15969 0.15981 0.15996 0.16001 0.16003 0.16009 0.16047 0.16051 0.16079 0.16086 0.16341 0.16708 0.16756 0.17208 0.18212 0.19729 0.20372 0.20558 0.21981 0.22016 0.22477 0.22873 0.23548 0.23675 0.24749 0.24860 0.25147 0.25466 0.26188 0.27242 0.27670 0.28087 0.28888 0.29146 0.29741 0.30816 0.32839 0.33576 0.33921 0.33965 0.33987 0.34077 0.34097 0.34129 0.34210 0.34238 0.34329 0.34388 0.35260 0.35262 0.35270 0.35280 0.35501 0.37223 0.37426 0.41137 0.42559 0.44108 0.44848 0.46264 0.46526 0.46662 0.47782 0.48212 0.50026 0.50631 0.51166 0.53337 0.59464 0.62309 0.84898 0.90144 0.94114 0.99078 RFO step: Lambda=-2.74626503D-08. 1 2 0.00081357 0.00000037 0.00000020 0.00000005 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 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 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 3.58647 3.68661 3.53936 3.05853 3.09047 4.15648 2.34642 2.65410 1.88162 2.34973 2.39730 1.89184 2.80725 2.76025 2.67750 2.73084 2.60882 1.95845 2.98024 2.07721 3.01868 2.91805 2.90738 2.89522 2.09020 2.97748 2.08420 2.08328 2.09243 2.08549 2.08651 2.08582 2.08902 2.89623 2.77085 2.08720 2.69636 2.69744 2.65916 2.07219 2.65757 2.06388 2.67508 2.06845 2.67858 2.06904 2.07055 1.55154 1.88296 1.88634 1.69777 2.06058 2.00422 1.89349 1.91043 1.86533 2.09296 1.65697 2.27363 2.11101 2.07629 2.08640 1.80751 2.05196 1.94531 1.54446 2.03096 2.03785 1.82392 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0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00005 -0.00006 -0.00004 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00001 0.00009 0.00008 -0.00017 -0.00006 0.00010 0.00076 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00009 0.00002 0.00003 -0.00002 0.00003 -0.00006 0.00000 0.00004 -0.00003 -0.00003 -0.00004 0.00001 -0.00007 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00011 0.00000 0.00004 0.00005 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00011 0.00008 -0.00020 -0.00021 -0.00005 0.00027 -0.00004 0.00020 0.00007 -0.00001 0.00004 0.00000 -0.00004 0.00010 -0.00002 0.00010 -0.00006 -0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00007 -0.00002 0.00005 0.00003 -0.00002 0.00004 0.00007 -0.00003 -0.00005 -0.00001 0.00000 0.00011 -0.00005 0.00005 0.00000 -0.00009 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00003 -0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00007 0.00005 0.00008 -0.00021 -0.00021 0.00021 -0.00012 0.00011 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00004 -0.00007 -0.00009 -0.00008 0.00027 0.00014 0.00038 -0.00097 -0.00080 -0.00079 -0.00096 -0.00079 -0.00078 -0.00089 -0.00072 -0.00071 0.00002 -0.00001 0.00012 0.00001 0.00001 0.00022 0.00012 0.00012 -0.00017 -0.00015 -0.00021 -0.00032 -0.00029 -0.00035 -0.00009 -0.00012 0.00006 0.00002 -0.00102 -0.00115 -0.00106 -0.00060 -0.00073 -0.00064 0.00033 0.00036 -0.00008 -0.00005 -0.00024 -0.00009 -0.00017 -0.00026 -0.00011 -0.00019 -0.00029 -0.00014 -0.00022 0.00015 0.00016 0.00010 0.00014 0.00016 0.00009 0.00008 0.00009 0.00003 -0.00013 -0.00011 -0.00014 -0.00015 -0.00013 -0.00016 -0.00007 -0.00006 -0.00009 0.00008 0.00006 0.00007 0.00012 0.00010 0.00011 0.00009 0.00007 0.00007 -0.00007 -0.00010 -0.00005 -0.00008 0.00003 0.00001 0.00012 0.00016 0.00007 0.00011 0.00006 0.00010 0.00067 0.00074 0.00042 0.00064 0.00071 0.00039 -0.00075 -0.00058 -0.00068 -0.00051 -0.00044 -0.00027 0.00026 0.00023 0.00009 0.00006 -0.00028 -0.00031 -0.00010 -0.00014 0.00000 -0.00003 0.00003 0.00001 0.00003 0.00004 0.00006 0.00007 -0.00008 -0.00004 -0.00005 -0.00001 0.00006 0.00003 0.00005 0.00002 3.58656 3.68668 3.53919 3.05848 3.09057 4.15724 2.34643 2.65411 1.88162 2.34975 2.39728 1.89184 2.80726 2.76017 2.67752 2.73087 2.60880 1.95848 2.98018 2.07722 3.01872 2.91803 2.90735 2.89518 2.09022 2.97741 2.08421 2.08328 2.09244 2.08549 2.08651 2.08582 2.08902 2.89623 2.77074 2.08720 2.69639 2.69749 2.65915 2.07219 2.65755 2.06387 2.67508 2.06845 2.67859 2.06904 2.07055 1.55152 1.88307 1.88643 1.69756 2.06038 2.00417 1.89376 1.91039 1.86553 2.09303 1.65696 2.27366 2.11101 2.07625 2.08650 1.80749 2.05206 1.94525 1.54445 2.03094 2.03786 1.82390 1.88803 1.89030 1.96493 1.93775 1.95227 1.87826 1.96277 1.90771 1.94000 1.90093 1.87346 2.07132 2.06348 1.89918 1.49166 1.96299 1.94837 2.30735 2.38568 1.58882 1.91230 1.93143 1.95689 1.88480 1.88995 1.88654 1.93161 1.94369 1.91428 1.89176 1.88775 1.89344 2.14637 1.90738 2.22930 2.15675 2.10362 2.01999 1.85046 1.85768 1.61163 2.11212 1.95130 1.99911 2.06663 2.13340 2.08227 2.10355 2.08756 2.09206 2.09182 2.08681 2.10443 2.08974 2.09582 2.09761 2.10122 2.09043 2.09154 2.09756 2.09279 2.09283 0.59332 2.25966 -1.60312 -0.60012 1.49705 -2.66691 -0.53132 1.71493 -2.60961 -0.95661 1.31348 -2.93724 -2.93916 -0.66908 1.36339 0.99605 -3.01706 -0.98458 -0.01578 -3.14071 -0.47266 -2.53274 1.66796 2.02262 -0.03745 -2.11994 0.01638 -2.12600 2.07828 -2.22027 1.92054 -0.15837 -3.05437 0.03748 -0.66616 2.42569 -2.05745 2.46238 0.21650 0.93639 -0.82698 -3.07285 -0.03833 -3.09944 -3.03130 0.19077 2.40102 -1.79071 0.15630 -2.05779 0.03366 1.98068 0.01849 2.10994 -2.22623 0.43680 2.59312 -1.62947 -1.60809 0.54823 2.60882 2.47100 -1.65587 0.40472 1.00211 3.07857 -1.09683 3.00855 -1.19818 0.90961 -1.07836 0.99810 3.10588 -1.14420 0.96141 3.05754 -3.13716 -1.03155 1.06458 0.93493 3.04054 -1.14651 -2.76162 0.39765 1.41432 -1.70960 -0.66281 2.49646 -1.13180 2.06351 3.05259 -0.03528 1.09089 -1.99698 2.42332 0.31013 -2.12775 -0.79612 -2.90931 0.93600 1.52635 -1.56978 -2.64715 0.53990 -0.22695 2.96010 -3.12009 0.02678 -0.02259 3.12428 3.11668 -0.04206 0.02094 -3.13780 0.01110 -3.13543 -3.13578 0.00087 -0.00802 3.13393 -3.13229 0.00967 0.00211 3.13967 -3.13453 0.00303 -0.00363 -3.14120 3.13759 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000008 0.005771 0.000814 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.404628e-08 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 1 1 2 2 2 2 3 4 4 5 6 7 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 17 17 17 18 18 18 20 21 21 22 22 23 23 24 24 25 25 26 26 27 12 13 7 8 9 21 16 19 39 19 20 42 12 14 16 15 20 37 15 28 14 17 18 19 29 16 30 31 32 33 34 35 36 21 22 38 23 24 25 40 26 41 27 43 27 44 45 1.8979 1.9509 1.8729 1.6185 1.6354 2.1995 1.2417 1.4045 0.9957 1.2434 1.2686 1.0011 1.4855 1.4607 1.4169 1.4451 1.3805 1.0364 1.5771 1.0992 1.5974 1.5442 1.5385 1.5321 1.1061 1.5756 1.1029 1.1024 1.1073 1.1036 1.1041 1.1038 1.1055 1.5326 1.4663 1.1045 1.4269 1.4274 1.4072 1.0966 1.4063 1.0922 1.4156 1.0946 1.4174 1.0949 1.0957 -DE/DX = 0.0|-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 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 12 7 7 7 8 8 9 19 2 12 12 14 15 15 20 1 1 1 10 10 15 1 1 1 14 14 17 10 10 10 13 13 19 11 11 11 12 12 16 3 3 10 13 13 13 31 31 32 13 13 13 34 34 35 4 4 5 6 6 11 2 2 2 20 20 22 21 21 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 1 2 2 2 2 2 2 4 7 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 13 8 9 21 9 21 21 39 42 14 16 16 20 37 37 10 15 28 15 28 28 14 17 18 17 18 18 13 19 29 19 29 29 12 16 30 16 30 30 10 15 15 31 32 33 32 33 33 34 35 36 35 36 36 5 14 14 11 21 21 20 22 38 22 38 38 23 24 24 25 40 40 26 41 41 27 43 43 27 44 44 26 45 45 88.8968 107.8856 108.0796 97.2749 118.0626 114.8332 108.4891 109.4597 106.8757 119.9178 94.9375 130.2692 120.9522 118.9627 119.5421 103.5627 117.5687 111.4582 88.4913 116.3657 116.76 104.5031 108.1749 108.3102 112.5832 111.0223 111.8548 107.6174 112.456 109.2998 111.1558 108.918 107.3421 118.678 118.2226 108.8176 85.4634 112.4712 111.6386 132.2014 136.6888 91.0333 109.5651 110.6635 112.1212 107.9911 108.2866 108.0925 110.6726 111.364 109.6784 108.3912 108.1607 108.4868 122.9789 109.2833 127.7298 123.5717 120.5325 115.7341 106.0194 106.4492 92.3518 121.0034 111.808 114.5339 118.4101 122.2333 119.3064 120.525 119.6088 119.8655 119.8517 119.568 120.573 119.7325 120.0819 120.185 120.3913 119.7713 119.8375 120.1809 119.9086 119.9101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 12 12 12 8 9 21 7 7 7 8 8 8 9 9 9 39 39 14 14 14 16 16 16 12 12 12 16 16 16 12 12 14 14 20 20 20 37 37 37 15 15 37 37 1 1 1 10 10 10 28 28 28 1 1 1 17 17 17 18 18 18 1 1 1 14 14 14 18 18 18 1 1 1 14 14 14 17 17 17 10 10 13 13 29 29 11 11 12 12 30 30 6 6 6 11 11 11 2 2 20 20 38 38 21 21 24 24 21 21 23 23 22 22 40 40 22 22 41 41 23 23 43 43 24 24 44 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 4 4 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 12 12 12 13 13 13 7 7 7 21 21 21 21 21 21 21 21 21 19 19 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 15 15 15 15 15 15 20 20 20 20 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 10 15 28 14 17 18 42 42 42 20 22 38 20 22 38 20 22 38 5 14 1 15 28 1 15 28 13 19 29 13 19 29 3 15 3 15 12 16 30 12 16 30 6 21 6 21 11 16 30 11 16 30 11 16 30 10 19 29 10 19 29 10 19 29 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 4 5 4 5 4 5 3 10 3 10 3 10 2 22 38 2 22 38 23 24 23 24 23 24 25 40 25 40 26 41 26 41 27 43 27 43 27 44 27 44 26 45 26 45 25 45 25 33.9966 129.4705 -91.8548 -34.3802 85.7798 -152.7982 -30.4578 98.2502 -149.5414 -54.7539 75.3022 -168.2461 -168.3465 -38.2904 78.1613 57.1203 -172.8235 -56.3719 -0.905 -179.9489 -27.0882 -145.1159 95.5667 115.8749 -2.1528 -121.4703 0.9483 -121.8023 119.0883 -127.1942 110.0552 -9.0542 -174.9977 2.1544 -38.1714 138.9808 -117.8248 141.1495 12.4653 53.6854 -47.3404 -176.0245 -2.2147 -177.6053 -173.6763 10.9331 137.5823 -102.5953 8.9653 -117.8877 1.9347 113.4953 1.0762 120.8986 -127.5408 25.0185 148.5656 -93.3676 -92.1448 31.4023 149.469 141.5732 -94.8796 23.1871 57.4241 176.3951 -62.8358 172.386 -68.6429 52.1262 -61.7811 57.19 177.9591 -65.5623 55.0812 175.1801 -179.7529 -59.1093 60.9896 53.5629 174.2064 -65.6946 -158.2248 22.7893 81.0376 -97.9484 -37.9779 143.0362 -64.8546 118.2211 174.8962 -2.0281 62.4998 -114.4245 138.8076 17.7268 -121.9352 -45.6509 -166.7316 53.6063 87.4965 -89.909 -151.6312 30.9633 -12.9779 169.6166 -178.783 1.5214 -1.2997 179.0047 178.5888 -2.3921 1.2058 -179.7751 0.6364 -179.6456 -179.6687 0.0493 -0.4613 179.559 -179.4703 0.55 0.1254 179.8922 -179.5924 0.1745 -0.2119 -179.9788 179.7678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 396.3103999999998 AuxInfo=1/0/N:17,18,27,25,26,23,24,22,15,21,14,20,16,12,19,13,11,10,6,3,4,5,7,8,9,1,2/E:(1,2)(4,5)(6,7)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.3,19.1,20.1,22.1,24.1,25.1/rA:45SSO1OO1O1OO1O1NNCCCCC3CCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s2;;;s1s10;s1;s10s13;s11s12;s3s10s15;s13;s13;s4s5s14;s6s11;s2s20;s21;s22;s22;s23;s24;s25s26;s12;s14;s15;s17;s17;s17;s18;s18;s18;s11;s21;s4;s23;s24;s7;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.865378 0.000000 4.405919 7.108265 0.000000 4.743891 9.985459 4.761412 0.000000 4.725661 8.310423 3.829940 2.279489 0.000000 4.222296 3.011727 5.329510 8.093519 6.945829 0.000000 6.027411 1.630720 6.825228 8.965648 7.310075 2.970188 0.000000 7.021412 1.450483 7.805080 10.681848 9.216186 2.938263 2.508056 0.000000 8.133059 1.450564 7.909298 10.848018 8.987231 4.411898 2.507493 2.533342 0.000000 2.593908 6.617012 2.360202 3.577125 2.654198 4.630814 5.842893 7.257681 7.583273 0.000000 4.107616 3.896687 3.272583 6.722612 5.312767 2.319561 3.777938 4.538172 4.882542 3.170114 0.000000 1.829970 5.598659 3.302510 4.727517 3.852871 3.371960 4.785205 6.065825 6.723958 1.465963 2.563847 0.000000 1.862670 8.136408 4.422750 2.995071 3.510203 5.793184 7.130561 8.517177 9.262211 2.413794 5.134452 2.637944 0.000000 2.685287 7.983156 3.122005 2.346437 2.414281 5.841445 7.110128 8.554744 8.979708 1.448816 4.580384 2.511820 1.543855 0.000000 2.869612 5.146186 2.552832 5.613591 4.598753 2.885221 4.777348 5.608461 6.241097 2.077378 1.460596 1.534849 3.854213 3.343057 0.000000 3.355523 6.339458 1.210147 4.525348 3.507693 4.394106 5.892697 6.986939 7.258004 1.364943 2.520547 2.096307 3.577752 2.498408 1.541768 0.000000 2.753963 8.240645 5.505477 3.274050 3.569976 6.243741 6.997594 8.683486 9.292135 3.238005 5.778442 3.268421 1.534814 2.589531 4.736700 4.575183 0.000000 2.768108 9.498293 5.288880 3.235238 4.549832 6.955734 8.549777 9.762605 10.679278 3.700956 6.397169 3.998834 1.529691 2.538794 5.010151 4.655499 2.510862 0.000000 4.027588 8.679931 3.735790 1.355535 1.222019 6.913069 7.697750 9.428855 9.513705 2.369555 5.446004 3.596144 2.567961 1.495439 4.441059 3.363951 2.924604 3.401498 0.000000 4.596863 2.721121 4.648339 7.838404 6.444221 1.229102 2.827452 3.166120 3.915458 4.288731 1.396854 3.303972 5.917288 5.651203 2.510674 3.840118 6.402443 7.178736 6.573496 0.000000 6.069769 1.768548 5.540492 8.953748 7.307464 2.420678 2.554444 2.623752 2.621714 5.463653 2.425965 4.643710 7.280171 6.887828 3.820588 4.916626 7.655407 8.601760 7.634265 1.516532 0.000000 7.030201 2.642180 6.073313 9.993451 8.423103 3.252431 3.897703 3.028815 3.174548 6.459576 3.291134 5.721558 8.332838 7.868055 4.614099 5.666718 8.885472 9.547086 8.696058 2.527951 1.509212 0.000000 8.239476 3.377805 6.714650 10.802925 9.086210 4.599322 4.724121 3.958298 3.307283 7.367889 4.282009 6.805542 9.412038 8.796151 5.658498 6.488889 9.947405 10.656555 9.485922 3.754052 2.500134 1.386129 0.000000 6.941478 3.452527 6.336193 10.328046 9.002009 3.185597 4.665829 3.261726 4.242684 6.764156 3.698068 5.925624 8.425058 8.084518 4.741531 5.929511 9.119859 9.490850 9.097727 2.875238 2.500209 1.386136 2.416033 0.000000 9.244661 4.573641 7.533325 11.868220 10.233465 5.609105 6.022838 4.871557 4.454975 8.438381 5.371534 7.911209 10.474841 9.832895 6.644598 7.442329 11.122113 11.634630 10.580794 4.880617 3.781880 2.400664 1.394804 2.789790 0.000000 8.109331 4.629224 7.198061 11.437737 10.158844 4.523036 5.977366 4.324840 5.187467 7.916796 4.918768 7.168443 9.597907 9.201884 5.883475 6.960063 10.388708 10.577396 10.234291 4.242117 3.782014 2.400694 2.789668 1.394974 2.415890 0.000000 9.186897 5.091998 7.753189 12.161891 10.725811 5.577998 6.555942 5.025011 5.275678 8.683301 5.637543 8.069810 10.558768 10.016750 6.741515 7.652132 11.321983 11.598391 10.923830 5.076552 4.281216 2.772004 2.415844 2.416062 1.394751 1.394836 0.000000 2.504107 5.060255 4.051916 5.110360 3.934542 3.282528 4.010956 5.635126 6.122313 2.136860 2.723847 1.094388 3.165869 3.165981 2.250014 2.866957 3.286060 4.639985 3.928828 3.200171 4.373232 5.650115 6.701113 6.030295 7.917072 7.358090 8.203501 0.000000 3.131841 8.559027 2.840713 2.596874 3.085051 6.267577 7.843816 9.075903 9.573787 2.059733 4.909530 3.149922 2.200229 1.098388 3.584688 2.566301 3.504996 2.616480 2.107775 6.058862 7.313009 8.125285 9.028700 8.228508 9.952523 9.232823 10.045627 3.999650 0.000000 2.903915 5.551356 2.953826 6.140627 5.444759 2.934848 5.373962 5.765419 6.739307 2.826157 2.110855 2.234880 4.158830 3.820729 1.097623 2.195338 5.234545 5.060334 5.102740 2.839655 4.213274 4.734351 5.857730 4.539483 6.675969 5.555499 6.545458 3.084333 3.824981 0.000000 2.921485 8.469652 6.385129 4.235591 4.659043 6.408949 7.187805 8.762867 9.587813 4.105704 6.327521 3.819355 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0.16953 0.81651 0.73596 0.92683 0.09316 0.18032 0.12031 1.17447 0.81395 0.78417 0.23558 0.86497 0.80037 0.84274 0.09757 0.10863 0.03763 1.17411 0.81375 0.70244 0.86587 0.90406 0.86551 0.95291 0.16090 0.11557 0.30748 1.17429 0.81388 0.75124 0.33978 0.85186 0.83651 0.94159 -0.04449 0.09501 -0.26593 1.17434 0.81400 0.75438 0.53420 0.86472 0.82965 0.94623 0.11807 0.11879 0.21127 1.17433 0.81396 0.75503 0.54325 0.87805 0.82969 0.93465 0.15637 0.12645 0.12699 1.17438 0.81410 0.75652 0.51271 0.86650 0.82619 0.93351 0.15059 0.15822 0.03571 1.17438 0.81408 0.75652 0.51524 0.85578 0.82367 0.94652 0.07089 0.13580 0.14137 1.17439 0.81411 0.75803 0.52227 0.86911 0.83128 0.92108 0.16777 0.19692 -0.01955 0.51505 0.15640 0.50963 0.18512 0.50873 0.17190 0.51011 0.24243 0.51317 0.25717 0.51442 0.23728 0.51141 0.25366 0.51227 0.25093 0.50931 0.23692 0.49266 0.16764 0.50657 0.16363 0.47516 0.13291 0.51850 0.22350 0.51718 0.20834 0.46260 0.11936 0.51951 0.24109 0.51959 0.24209 0.51961 0.24034 -6.8665 2.8097 0.9380 7.4782 -145.0043 -185.6196 -179.1644 31.4376 -0.4110 0.9766 24.9251 -15.6901 -9.2349 31.4376 -0.4110 0.9766 -284.0277 54.4402 -18.1891 -18.1087 151.3744 -22.2365 2.6275 63.2026 10.8876 -8.0440 -13221.2281 -2512.6699 -1593.7475 769.8270 667.2604 225.3467 -21.5698 250.3887 -17.6273 -2950.0824 -2638.1980 -707.1942 -79.6150 110.6358 125.7458 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.3103999999998 AuxInfo=1/0/N:17,18,27,25,26,23,24,21,22,20,15,14,16,12,19,13,11,10,6,3,4,5,1;7,8,9,2/E:(1,2)(4,5)(6,7);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,19.1,20.1,22.1;2.1,3.1,4.3/rA:45SS3O1OO1O1OO1O1NNCCCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s2;;;s1s10;s1;s10s13;s11s12;s3s10s15;s13;s13;s4s5s14;s6s11;s20;s21;s22;s22;s23;s24;s25s26;s12;s14;s15;s17;s17;s17;s18;s18;s18;s11;s21;s4;s23;s24;s7;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.539241 0.000000 4.531547 6.196330 0.000000 4.967943 9.069961 4.877564 0.000000 4.789606 7.211038 4.456784 2.328069 0.000000 4.801000 4.109890 4.874311 8.578291 7.647248 0.000000 5.712806 1.872947 6.707646 8.968148 7.244809 3.989735 0.000000 8.104288 1.618506 7.688012 10.529029 8.549627 5.415981 2.826565 0.000000 6.125684 1.635406 5.281688 7.808832 5.824085 4.692882 2.843172 2.790075 0.000000 2.670408 5.772439 2.431633 3.664086 2.910206 4.956383 5.701922 7.345531 4.804596 0.000000 4.183638 3.137289 3.380297 6.872918 5.596576 2.334974 3.473695 4.714889 2.893197 3.248581 0.000000 1.897880 4.965536 3.377510 4.853228 3.925419 4.006209 4.531416 6.560241 4.336923 1.485532 2.600542 0.000000 1.950868 7.549373 4.574192 3.158927 3.438853 6.413057 6.931708 9.099814 6.743992 2.469347 5.245685 2.695415 0.000000 2.813983 7.153192 3.268785 2.396055 2.494975 6.224127 6.940865 8.708911 6.129421 1.460664 4.690153 2.550453 1.597419 0.000000 2.976507 4.461370 2.621338 5.778917 4.886923 2.831507 4.437369 6.071009 4.011867 2.137897 1.445097 1.577075 3.991849 3.476010 0.000000 3.447115 5.475755 1.241672 4.648556 3.977879 4.226581 5.724242 7.043775 4.619147 1.416871 2.593138 2.139310 3.695437 2.610846 1.575615 0.000000 2.840710 7.624487 5.676192 3.481027 3.271733 7.200067 6.855205 9.062253 6.769780 3.324086 5.870990 3.329275 1.544168 2.613567 4.857246 4.711863 0.000000 2.838803 8.991950 5.392342 3.378914 4.506366 7.398634 8.330588 10.562591 8.232116 3.721356 6.504179 4.051288 1.538519 2.584969 5.140740 4.730991 2.553479 0.000000 4.144604 7.677947 4.050754 1.404490 1.243424 7.438021 7.598954 9.129799 6.419773 2.488056 5.608625 3.653818 2.581776 1.532083 4.622728 3.604883 2.850046 3.428604 0.000000 4.901767 3.007878 4.449149 8.164192 6.953382 1.268597 3.261963 4.412527 3.458518 4.505139 1.380529 3.650316 6.278466 5.901113 2.458925 3.781613 6.922658 7.448322 6.926240 0.000000 6.311658 2.199514 5.511649 9.303765 7.841205 2.435928 3.064166 3.232276 3.129517 5.707917 2.468227 4.918321 7.606383 7.151744 3.826331 4.976693 8.095811 8.861469 8.004642 1.532618 0.000000 7.282158 2.968883 6.860611 10.665351 9.228895 2.959065 3.498100 3.427244 4.304528 7.032067 3.808548 6.102192 8.757169 8.448898 5.057527 6.322228 9.222235 9.962212 9.370624 2.610346 1.466269 0.000000 8.650750 3.668149 7.773116 11.774163 10.256635 4.242959 4.563106 3.571769 4.988045 8.187858 4.942762 7.375212 10.055353 9.632078 6.261976 7.384187 10.513337 11.279268 10.473016 3.848867 2.485286 1.426850 0.000000 7.134998 3.744965 7.525390 11.051773 9.730743 2.968914 3.538359 4.214279 5.165076 7.410768 4.379436 6.275798 8.800678 8.744124 5.402414 6.844889 9.234975 9.925409 9.782677 3.092882 2.533803 1.427426 2.463193 0.000000 9.701284 4.819888 9.095357 13.083496 11.583395 5.202658 5.447773 4.451770 6.260703 9.465642 6.222539 8.562510 11.215127 10.893224 7.487129 8.685604 11.653399 12.404023 11.782727 5.032780 3.784100 2.460816 1.407167 2.840591 0.000000 8.379069 4.872791 8.882546 12.436942 11.118960 4.226798 4.620143 4.974840 6.397674 8.801116 5.782344 7.635492 10.106261 10.116274 6.783270 8.230411 10.515268 11.188595 11.172776 4.477892 3.809980 2.452287 2.826074 1.406325 2.455712 0.000000 9.581420 5.327281 9.590594 13.387837 11.976014 5.194895 5.471620 5.081136 6.872787 9.737712 6.574612 8.676283 11.238590 11.111368 7.711115 9.058620 11.655039 12.363389 12.101042 5.286090 4.299329 2.833981 2.441283 2.450266 1.415592 1.417442 0.000000 2.517252 4.415503 4.184064 5.242286 3.908544 4.332362 3.827858 5.939234 3.764991 2.205773 2.780347 1.099215 3.177866 3.180661 2.292708 2.967477 3.295911 4.656464 3.942751 3.790620 4.828327 5.978538 7.234921 6.141176 8.402921 7.481090 8.510583 0.000000 3.297000 7.858638 3.052628 2.464552 3.258769 6.484709 7.738686 9.436825 6.870089 2.103552 5.139451 3.262644 2.218304 1.106088 3.832856 2.747450 3.492159 2.585433 2.140318 6.284715 7.596297 8.883496 10.040146 9.196375 11.299655 10.556883 11.533522 4.082247 0.000000 2.959529 5.078461 3.049249 6.342020 5.763994 2.369256 4.906246 6.652645 4.900954 2.879313 2.081562 2.243483 4.294974 3.990252 1.102909 2.231719 5.338432 5.203579 5.323729 2.526342 4.039680 5.066998 6.312733 5.227262 7.434586 6.537597 7.530964 3.072272 4.141154 0.000000 2.966660 8.029974 6.534869 4.450542 4.353816 7.465353 7.023082 9.431777 7.351775 4.180006 6.405265 3.874564 2.177139 3.560389 5.413767 5.506149 1.102423 2.809958 3.938836 7.311258 8.498977 9.506093 10.845600 9.356064 11.902416 10.564361 11.775836 3.773480 4.344233 5.758375 0.000000 3.848504 8.445206 6.144047 2.936467 3.051472 8.194004 7.781677 9.849760 7.450630 3.925648 6.727851 4.240007 2.194814 2.937666 5.711798 5.323659 1.107269 2.792369 2.651895 7.859573 8.999883 10.182306 11.437561 10.264377 12.614639 11.562062 12.672223 4.213420 3.706453 6.243713 1.787580 0.000000 3.057202 6.735482 5.522588 3.879957 2.935202 6.822142 6.009188 8.115846 5.837881 3.107684 5.307510 2.964851 2.210387 2.826743 4.511612 4.485969 1.103592 3.523566 2.914776 6.387604 7.424538 8.565773 9.813630 8.646947 10.966172 9.935850 11.021934 2.612565 3.877859 5.162684 1.787941 1.789673 0.000000 3.061377 9.431366 6.349045 4.308347 5.325698 7.776924 8.566416 10.973911 8.793613 4.555022 7.087202 4.591371 2.187588 3.553589 5.763641 5.591055 2.761914 1.104131 4.351241 7.921158 9.339858 10.342163 11.705254 10.160906 12.758893 11.360827 12.602597 5.079802 3.664909 5.740262 2.566959 3.059142 3.799633 0.000000 2.971145 9.151618 5.046700 3.834579 5.080175 7.112113 8.579537 10.755437 8.458371 3.819452 6.421706 4.202814 2.196043 2.832782 4.992197 4.534006 3.517023 1.103769 3.919380 7.284656 8.755580 9.830055 11.128858 9.798779 12.239598 11.045678 12.202214 5.006958 2.442169 4.871025 3.791283 3.833323 4.378386 1.790649 0.000000 3.837271 9.669779 5.760120 2.725728 4.304187 8.316086 9.107056 11.223019 8.764803 4.191281 7.227452 4.789524 2.175897 2.823255 5.887474 5.241964 2.843879 1.105463 3.194872 8.272316 9.643438 10.813928 12.096052 10.861145 13.267836 12.153805 13.294904 5.332684 2.732081 6.058882 3.242299 2.634997 3.838021 1.789419 1.792807 0.000000 4.721070 2.617402 3.597369 6.812468 5.246582 3.247830 3.302916 4.165665 1.960031 3.379503 1.036365 2.925908 5.511260 4.827183 2.147742 2.879345 5.940842 6.880190 5.481529 2.095423 2.610125 4.040307 5.020753 4.793524 6.359853 6.178354 6.851175 2.820912 5.390472 3.017139 6.557740 6.711339 5.233029 7.505526 6.916606 7.499408 0.000000 6.876548 2.501432 5.300346 9.331951 7.827614 3.182088 3.852856 3.356100 3.060128 5.855255 2.747434 5.324020 7.981067 7.313670 4.126895 4.980471 8.510482 9.244393 8.050976 2.196944 1.104499 2.171358 2.628040 3.474194 4.030962 4.620618 4.844601 5.285313 7.700533 4.453137 9.030632 9.334774 7.820826 9.827800 9.112144 9.944492 2.655389 0.000000 5.843710 9.529658 5.565145 0.995711 2.415338 9.372320 9.493833 10.919809 8.175164 4.418071 7.540498 5.609234 4.012137 3.273424 6.549573 5.393105 4.050160 4.260224 1.973781 8.870109 9.922185 11.310083 12.374201 11.753198 13.703792 13.145023 14.059474 5.871494 3.420643 7.194157 5.009621 3.320788 4.340035 5.108068 4.786071 3.509257 7.366926 9.896386 0.000000 8.992968 3.703211 7.584468 11.688325 10.111968 4.727309 4.985923 3.514676 4.784639 8.200070 5.020365 7.557853 10.243889 9.659185 6.390497 7.325393 10.710634 11.499610 10.393392 4.130594 2.687541 2.187332 1.096558 3.456291 2.172400 3.922613 3.435633 7.427628 10.045863 6.557937 11.142829 11.571489 9.978545 12.013281 11.349538 12.247082 4.943169 2.363866 12.234759 0.000000 6.207421 3.842345 7.125108 10.366112 9.148874 2.458314 3.197656 4.611544 5.110948 6.766861 3.987392 5.529156 7.942721 8.026653 4.803641 6.328781 8.372467 9.024184 9.127129 2.784080 2.764086 2.183787 3.451860 1.092158 3.932713 2.175549 3.443122 5.414393 8.495467 4.560433 8.424727 9.429160 7.843886 9.196035 8.917560 9.991289 4.527186 3.834667 11.099983 4.357380 0.000000 6.412697 2.366180 7.585675 9.533612 7.708264 4.961922 1.001121 2.797376 3.301052 6.450093 4.426660 5.294904 7.540988 7.620815 5.360238 6.587973 7.281477 8.958933 8.161895 4.251684 3.904530 4.165511 5.062017 4.136966 5.806955 5.017795 5.787689 4.468943 8.485250 5.866030 7.387958 8.166848 6.378082 9.137337 9.295316 9.703368 4.147655 4.625327 9.996485 5.479668 3.879305 0.000000 10.728645 5.575790 9.857002 13.944471 12.399470 6.199832 6.370788 4.990927 6.952842 10.359430 7.112719 9.525338 12.196348 11.801988 8.411938 9.529984 12.633392 13.399482 12.641854 5.978126 4.657325 3.452714 2.173081 3.935153 1.094576 3.448142 2.181771 9.360202 12.192990 8.390161 12.917117 13.571628 11.921111 13.787129 13.225156 14.240029 7.177590 4.711176 14.536300 2.501862 5.027285 6.663713 0.000000 8.534830 5.661945 9.511950 12.859695 11.628178 4.708759 5.087588 5.804891 7.176015 9.269275 6.426214 8.013885 10.343345 10.511446 7.283043 8.790471 10.725405 11.352035 11.625543 5.141635 4.698795 3.444891 3.920939 2.169248 3.445775 1.094888 2.179961 7.859286 10.955760 6.946710 10.664010 11.800513 10.202353 11.422181 11.214587 12.358986 6.896542 5.592568 13.597596 5.017476 2.505525 5.415878 4.350307 0.000000 10.538750 6.345547 10.659724 14.451141 13.047941 6.190217 6.410537 5.965939 7.915651 10.800591 7.656787 9.709381 12.237776 12.160523 8.766278 10.130040 12.639573 13.335671 13.167839 6.356584 5.394967 3.929662 3.433769 3.440184 2.179723 2.181404 1.095688 9.534605 12.578332 8.543645 12.713112 13.670039 12.015630 13.532683 13.166435 14.287823 7.942362 5.918856 15.130288 4.340214 4.345819 6.637661 2.512271 2.508548 0.000000 0.3651220 0.0738622 0.0703250 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= 306 306 306 306 307 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 21321 NPrTT= 107572 LenC2= 16492 LenP2D= 49036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.05D-03 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 299 299 299 299 299 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2049.85375482414 -2049.51772921839 0.336025605748 -2050.41193222307 -0.894203004675 -2050.49553766396 -0.083605440888 -2050.70150329994 -0.205965635987 -2050.72958698531 -0.028083685364 -2050.73501714199 -0.005430156680 -2050.73537806439 -0.000360922409 -2050.73548411223 -0.000106047831 -2050.73548860646 -0.000004494235 -2050.73545652210 0.000032084364 -2050.73545653886 -0.000000016764 -2050.73545683998 -0.000000301124 -2050.73545772262 -0.000000882631 -2050.73545783681 -0.000000114197 -2050.73545784175 -0.000000004941 -2050.73545784202 -0.000000000261 -2050.73545784211 -0.000000000091 -2050.73545784205 0.000000000058 -2050.73545784 19 2.046022786288e+03 -1.071009117680e+04 3.670950947041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1369365178. IVT= 334200 IEndB= 334200 NGot= 4160749568 MDV= 2808233363 LenX= 2808233363 LenY= 2808129238 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.70149944e+00 1.10544078e+00 3.69051602e-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 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013834059 -0.010347674 0.035629500 -0.065852881 0.041757303 0.004716190 -0.002311940 0.053712813 -0.017537676 -0.027049116 0.005271665 0.014268879 0.010084924 -0.005987757 -0.035672257 -0.013125685 -0.026826616 0.042488662 -0.072864752 -0.052042659 -0.029563675 0.064440607 -0.043421525 0.153496751 0.094694221 -0.015616322 -0.136251918 -0.021164671 -0.008251604 -0.004251740 0.008699645 -0.009877307 0.005349401 0.001242031 -0.012995266 -0.005626764 -0.019793870 -0.007251829 0.003427118 0.005227331 0.004343389 -0.011144342 0.038425367 0.005658756 -0.005074597 0.018402418 -0.018980770 0.015318321 -0.002235922 -0.001944045 -0.007138300 -0.002301163 0.002862667 0.004967533 -0.001340439 -0.001847224 0.010002196 -0.009844196 0.032211460 -0.037828831 -0.014165185 0.058870251 -0.006895107 -0.022866152 -0.008631168 -0.003755380 0.007450503 0.006334406 -0.015427922 0.003523723 0.004271449 0.021087385 0.007284158 0.003991167 -0.008694716 0.001367400 0.002652053 0.009505233 0.009463013 0.008205174 0.003985437 0.003326978 -0.005450933 0.003788401 -0.005846879 0.004090295 0.006036025 -0.002576904 -0.002732854 0.005710437 0.001800877 -0.000472111 0.004634699 -0.006399772 0.002165305 -0.003672511 0.005067009 -0.002007144 -0.003466617 0.000791337 -0.004431222 0.003231862 0.002544153 0.004510433 0.002819390 -0.003646075 0.000220433 -0.005515947 -0.002448532 0.004357631 -0.003512392 0.002944117 -0.002893013 -0.005144532 -0.005599809 0.000326484 -0.010412500 -0.001568728 -0.003172816 -0.005623023 -0.006295352 -0.005837165 0.001154190 -0.000230524 -0.002369011 0.007358149 0.003763225 0.002152495 -0.004409469 0.000439199 0.001240823 0.005969316 0.004712253 0.004181582 0.001675138 0.153496751 0.026597032 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2050.84996141115 -2050.84998564563 -0.000024234486 -2050.84998372799 0.000001917645 -2050.84998584759 -0.000002119605 -2050.84998593203 -0.000000084436 -2050.84998597543 -0.000000043406 -2050.84998598122 -0.000000005782 -2050.84998598208 -0.000000000866 -2050.84998598219 -0.000000000104 -2050.84998598225 -0.000000000062 -2050.84998598 10 2.042994642512e+03 -1.053682092920e+04 3.587411557465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1369365178. IVT= 334200 IEndB= 334200 NGot= 4160749568 MDV= 2808233363 LenX= 2808233363 LenY= 2808129238 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74108 1.22728 0.97866 1.00755 1.07501 0.89307 1.78893 1.81198 1.79326 0.21307 0.20894 0.21236 0.56901 0.87186 0.62533 0.36177 0.92766 0.47482 0.74121 1.22712 0.98025 1.00391 1.18740 0.57005 1.79483 1.79781 1.79457 0.20856 0.21065 0.21015 0.68021 0.68855 0.65709 0.25294 0.57484 0.42935 1.13255 0.85913 0.98164 0.84379 1.24443 1.08026 1.04750 0.40573 0.24650 0.32868 1.13237 0.85936 0.95408 0.89035 1.02078 1.24488 1.17766 0.24522 0.48267 0.40776 1.13256 0.85910 0.98132 0.84948 1.26711 1.02226 1.08050 0.41933 0.31282 0.26948 1.13255 0.85914 0.97644 0.86733 1.30828 1.03370 1.02585 0.45131 0.36142 0.22450 1.13264 0.85923 0.96254 0.96290 1.27997 1.01206 1.04666 0.55289 0.31260 0.45533 1.13290 0.85884 0.98590 1.01528 0.95316 1.14777 1.14780 0.34827 0.47184 0.45048 1.13285 0.85891 0.97920 1.01485 0.95131 1.20430 1.10456 0.34240 0.50419 0.43962 1.15939 0.83074 0.83904 0.71809 0.93319 0.99539 1.10516 0.06980 0.13597 0.33490 1.15914 0.83109 0.82310 0.73838 0.94863 1.13572 1.03683 0.05059 0.43460 0.20568 1.17450 0.81399 0.72744 0.75772 0.82640 0.93605 0.78013 0.07726 0.23134 0.12707 1.17459 0.81392 0.71698 0.68938 0.80373 0.87436 0.80474 0.13216 0.07396 0.07680 1.17433 0.81401 0.73329 0.59862 0.79501 0.94625 0.86757 -0.02458 0.15070 0.01962 1.17434 0.81399 0.73376 0.61755 0.81538 0.86424 0.92647 -0.02136 0.08422 0.16503 1.17461 0.81396 0.79240 0.27040 0.86148 0.82556 0.77361 0.14409 0.08831 0.14688 1.17424 0.81425 0.72418 0.69468 0.92860 0.84719 0.93511 0.21378 0.10598 0.21868 1.17423 0.81427 0.72375 0.70606 0.88224 0.92821 0.90364 0.14958 0.22237 0.18536 1.17468 0.81383 0.81149 0.23877 0.79719 0.76329 0.86049 0.09433 0.15599 0.13060 1.17449 0.81411 0.78614 0.23727 0.88010 0.76785 0.84885 0.05914 0.13800 0.01552 1.17459 0.81364 0.73697 0.82944 0.92198 0.70259 0.90253 0.12829 0.21349 0.22941 1.17433 0.81401 0.75389 0.38288 0.88938 0.81757 0.90427 -0.18113 0.13411 -0.22302 1.17442 0.81401 0.75833 0.56364 0.91797 0.76528 0.91485 0.04667 0.22427 0.18825 1.17443 0.81395 0.76090 0.56647 0.95297 0.75106 0.89093 0.10324 0.19995 0.09973 1.17440 0.81414 0.75595 0.52874 0.93067 0.78037 0.89874 0.09403 0.21085 0.03396 1.17441 0.81412 0.75620 0.53184 0.90981 0.77900 0.91996 -0.03620 0.21943 0.16272 1.17446 0.81412 0.76175 0.54424 0.94104 0.75004 0.89409 0.11831 0.18651 0.03191 0.51120 0.16618 0.50599 0.20238 0.50138 0.19277 0.50847 0.25034 0.50917 0.26903 0.50993 0.23490 0.50858 0.26156 0.50851 0.25132 0.50579 0.24997 0.46956 0.17403 0.50623 0.15802 0.47122 0.14160 0.51446 0.24735 0.51022 0.21072 0.47350 0.14471 0.51446 0.24606 0.51433 0.24710 0.51456 0.24586 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 S 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 H H H H H H H H H H H H H H H H H H 0.218350 0.990540 -0.170193 -0.415107 -0.193954 -0.240522 -0.576822 -0.512236 -0.532183 -0.121689 -0.363757 -0.451902 -0.160614 -0.074818 -0.173606 0.108680 -0.656694 -0.689720 0.159320 0.278531 -0.652917 0.533705 -0.367686 -0.313631 -0.221844 -0.231285 -0.216472 0.322613 0.291631 0.305857 0.241190 0.221807 0.255166 0.229863 0.240173 0.244236 0.356411 0.335753 0.387181 0.238184 0.279057 0.381781 0.239477 0.238567 0.239581 0.00000 1.80423813e-01 -7.24033025e-01 1.19224344e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4586 -1.8403 3.0304 3.5749 -114.7490 -178.7283 -186.5248 16.3330 2.0074 -9.5904 45.2517 -18.7276 -26.5241 16.3330 2.0074 -9.5904 51.1727 -102.4482 71.7429 56.1420 -6.3648 46.8574 31.8673 6.6069 16.6764 -41.6976 -12745.0081 -1595.0876 -2295.4605 156.4391 853.5988 -569.4083 -61.6794 296.4018 -188.4523 -3012.0841 -2865.3417 -685.3985 -171.8624 -43.7128 -132.5381 0 -2050.849986 9.558E-9 1.62E-5 33.6434973,-13.9234968,-19.7200005,12.1431951,1.4924693,-7.1302591 C01 [X(C16H18N2O7S2)] 0.1804238 -0.724033 1.1922434 @ -0.000003844 -0.000002871 0.000022166 0.000078984 -0.000054280 0.000035757 -0.000004731 0.000004452 -0.000004420 -0.000011729 -0.000000600 0.000003747 0.000000379 -0.000005068 -0.000004838 -0.000003505 -0.000015626 -0.000025740 0.000006147 0.000026340 -0.000029362 -0.000047668 0.000029810 0.000010319 -0.000046482 -0.000005233 -0.000042954 -0.000031488 -0.000021790 0.000014273 0.000020389 -0.000006000 0.000001881 0.000024752 0.000012578 -0.000009007 -0.000017729 -0.000015075 0.000004938 0.000024172 0.000009151 -0.000032441 -0.000036040 0.000001175 -0.000025757 0.000026461 0.000000888 0.000015519 0.000002107 0.000007947 0.000004265 0.000011301 -0.000004263 -0.000002402 0.000009074 -0.000000291 0.000018196 -0.000014383 0.000033712 0.000021144 0.000035055 0.000007942 0.000026864 -0.000016224 0.000002045 -0.000014377 0.000005851 0.000004066 -0.000009446 0.000010747 -0.000002935 0.000012185 -0.000002445 0.000000384 0.000001478 -0.000007463 0.000000648 -0.000001882 0.000003707 0.000003691 -0.000006030 -0.000002157 -0.000001952 0.000003033 -0.000004679 -0.000001486 0.000005874 -0.000000699 0.000000626 0.000002159 0.000002564 -0.000003168 0.000002627 0.000001232 -0.000002217 0.000002805 0.000000841 -0.000002360 0.000001021 0.000000804 -0.000000505 0.000005021 -0.000000704 -0.000000279 0.000003225 -0.000000103 -0.000001109 0.000003859 -0.000006563 -0.000005303 -0.000006126 -0.000011881 -0.000004146 -0.000003667 0.000001622 -0.000004373 0.000002162 -0.000002480 0.000002902 -0.000002301 0.000001747 0.000006772 -0.000002024 0.000001960 -0.000004533 0.000008834 -0.000000639 0.000003384 -0.000003815 0.000002943 0.000003575 -0.000002615 0.000000798 0.000003374 -0.000004145 396.3103999999998 AuxInfo=1/0/N:17,18,27,25,26,23,24,21,22,20,15,14,16,12,19,13,11,10,6,3,4,5,1;7,8,9,2/E:(1,2)(4,5)(6,7);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,19.1,20.1,22.1;2.1,3.1,4.3/rA:45SS3O1OO1O1OO1O1NNCCCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s2;;;s1s10;s1;s10s13;s11s12;s3s10s15;s13;s13;s4s5s14;s6s11;s20;s21;s22;s22;s23;s24;s25s26;s12;s14;s15;s17;s17;s17;s18;s18;s18;s11;s21;s4;s23;s24;s7;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000005317 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H18N2O7S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 396.3103999999998 0 1 AuxInfo=1/0/N:17,18,27,25,26,23,24,21,22,20,15,14,16,12,19,13,11,10,6,3,4,5,1;7,8,9,2/E:(1,2)(4,5)(6,7);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,19.1,20.1,22.1;2.1,3.1,4.3/rA:45SS3O1OO1O1OO1O1NNCCCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s2;;;s1s10;s1;s10s13;s11s12;s3s10s15;s13;s13;s4s5s14;s6s11;s20;s21;s22;s22;s23;s24;s25s26;s12;s14;s15;s17;s17;s17;s18;s18;s18;s11;s21;s4;s23;s24;s7;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16666.inp" -scrdir="/scratch/" chk=000005317-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005317 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 32 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000273 0.000060 0.087599 0.020997 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.582481e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2855.5647522166 322 744 322 108 108 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.3103999999998 AuxInfo=1/0/N:17,18,27,25,26,23,24,21,22,20,15,14,16,12,19,13,11,10,6,3,4,5,1;7,8,9,2/E:(1,2)(4,5)(6,7);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,19.1,20.1,22.1;2.1,3.1,4.3/rA:45SS3O1OO1O1OO1O1NNCCCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s2;;;s1s10;s1;s10s13;s11s12;s3s10s15;s13;s13;s4s5s14;s6s11;s20;s21;s22;s22;s23;s24;s25s26;s12;s14;s15;s17;s17;s17;s18;s18;s18;s11;s21;s4;s23;s24;s7;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.539241 0.000000 4.531547 6.196331 0.000000 4.967943 9.069961 4.877564 0.000000 4.789605 7.211038 4.456783 2.328069 0.000000 4.801000 4.109890 4.874311 8.578291 7.647247 0.000000 5.712807 1.872946 6.707646 8.968148 7.244809 3.989736 0.000000 8.104288 1.618506 7.688012 10.529029 8.549627 5.415981 2.826564 0.000000 6.125684 1.635406 5.281689 7.808833 5.824085 4.692881 2.843172 2.790075 0.000000 2.670409 5.772440 2.431633 3.664086 2.910205 4.956383 5.701923 7.345532 4.804597 0.000000 4.183639 3.137289 3.380298 6.872919 5.596576 2.334974 3.473695 4.714889 2.893197 3.248581 0.000000 1.897880 4.965536 3.377510 4.853229 3.925419 4.006208 4.531417 6.560241 4.336923 1.485533 2.600542 0.000000 1.950868 7.549373 4.574192 3.158927 3.438853 6.413056 6.931708 9.099814 6.743992 2.469347 5.245685 2.695415 0.000000 2.813983 7.153193 3.268785 2.396055 2.494975 6.224127 6.940866 8.708912 6.129422 1.460664 4.690154 2.550454 1.597418 0.000000 2.976507 4.461371 2.621338 5.778916 4.886923 2.831506 4.437370 6.071010 4.011868 2.137896 1.445097 1.577074 3.991849 3.476010 0.000000 3.447116 5.475756 1.241672 4.648556 3.977878 4.226581 5.724243 7.043776 4.619148 1.416870 2.593138 2.139310 3.695437 2.610847 1.575615 0.000000 2.840710 7.624487 5.676191 3.481027 3.271732 7.200067 6.855206 9.062253 6.769780 3.324086 5.870990 3.329275 1.544168 2.613567 4.857245 4.711862 0.000000 2.838803 8.991950 5.392342 3.378915 4.506366 7.398633 8.330589 10.562591 8.232116 3.721357 6.504179 4.051288 1.538519 2.584969 5.140740 4.730991 2.553479 0.000000 4.144604 7.677947 4.050754 1.404489 1.243423 7.438020 7.598955 9.129800 6.419773 2.488056 5.608626 3.653818 2.581775 1.532083 4.622728 3.604883 2.850046 3.428604 0.000000 4.901767 3.007878 4.449150 8.164192 6.953381 1.268596 3.261963 4.412527 3.458518 4.505139 1.380529 3.650315 6.278466 5.901114 2.458925 3.781613 6.922657 7.448322 6.926240 0.000000 6.311659 2.199515 5.511649 9.303765 7.841204 2.435928 3.064166 3.232276 3.129517 5.707917 2.468227 4.918321 7.606383 7.151744 3.826332 4.976693 8.095811 8.861469 8.004642 1.532618 0.000000 7.282158 2.968884 6.860612 10.665352 9.228895 2.959065 3.498100 3.427244 4.304528 7.032068 3.808548 6.102192 8.757169 8.448898 5.057528 6.322229 9.222235 9.962212 9.370625 2.610347 1.466269 0.000000 8.650750 3.668149 7.773117 11.774164 10.256635 4.242959 4.563105 3.571769 4.988045 8.187858 4.942763 7.375212 10.055353 9.632079 6.261976 7.384188 10.513338 11.279268 10.473017 3.848868 2.485286 1.426850 0.000000 7.134997 3.744964 7.525390 11.051772 9.730743 2.968914 3.538359 4.214279 5.165075 7.410767 4.379435 6.275798 8.800678 8.744124 5.402414 6.844889 9.234975 9.925408 9.782677 3.092881 2.533803 1.427426 2.463193 0.000000 9.701285 4.819888 9.095357 13.083496 11.583395 5.202658 5.447772 4.451769 6.260702 9.465642 6.222539 8.562509 11.215127 10.893224 7.487129 8.685604 11.653398 12.404023 11.782726 5.032780 3.784100 2.460816 1.407166 2.840591 0.000000 8.379069 4.872791 8.882546 12.436942 11.118959 4.226798 4.620142 4.974840 6.397674 8.801116 5.782344 7.635491 10.106261 10.116274 6.783270 8.230411 10.515268 11.188595 11.172776 4.477892 3.809980 2.452287 2.826074 1.406325 2.455713 0.000000 9.581420 5.327281 9.590595 13.387837 11.976014 5.194896 5.471620 5.081135 6.872787 9.737713 6.574612 8.676283 11.238591 11.111368 7.711116 9.058621 11.655040 12.363389 12.101043 5.286091 4.299329 2.833981 2.441282 2.450267 1.415592 1.417443 0.000000 2.517253 4.415502 4.184064 5.242287 3.908544 4.332362 3.827858 5.939233 3.764991 2.205773 2.780347 1.099215 3.177866 3.180662 2.292708 2.967477 3.295911 4.656465 3.942751 3.790619 4.828327 5.978538 7.234921 6.141175 8.402921 7.481089 8.510583 0.000000 3.297000 7.858639 3.052627 2.464553 3.258769 6.484708 7.738686 9.436825 6.870089 2.103552 5.139451 3.262644 2.218304 1.106088 3.832856 2.747449 3.492159 2.585433 2.140319 6.284715 7.596297 8.883496 10.040146 9.196374 11.299654 10.556883 11.533522 4.082248 0.000000 2.959529 5.078461 3.049249 6.342019 5.763993 2.369256 4.906246 6.652645 4.900954 2.879313 2.081561 2.243482 4.294974 3.990252 1.102909 2.231719 5.338432 5.203578 5.323729 2.526342 4.039680 5.066998 6.312734 5.227262 7.434586 6.537597 7.530965 3.072272 4.141154 0.000000 2.966660 8.029974 6.534868 4.450543 4.353816 7.465353 7.023082 9.431777 7.351775 4.180006 6.405265 3.874564 2.177139 3.560390 5.413766 5.506149 1.102423 2.809959 3.938836 7.311258 8.498976 9.506094 10.845600 9.356063 11.902416 10.564360 11.775836 3.773481 4.344233 5.758374 0.000000 3.848504 8.445206 6.144047 2.936467 3.051471 8.194004 7.781678 9.849760 7.450630 3.925648 6.727852 4.240008 2.194814 2.937665 5.711798 5.323659 1.107269 2.792369 2.651894 7.859573 8.999884 10.182307 11.437561 10.264377 12.614639 11.562062 12.672224 4.213420 3.706453 6.243713 1.787581 0.000000 3.057202 6.735482 5.522588 3.879958 2.935202 6.822142 6.009188 8.115846 5.837881 3.107685 5.307510 2.964851 2.210387 2.826744 4.511612 4.485969 1.103592 3.523566 2.914776 6.387603 7.424538 8.565774 9.813630 8.646947 10.966171 9.935850 11.021934 2.612565 3.877859 5.162684 1.787941 1.789674 0.000000 3.061377 9.431366 6.349044 4.308347 5.325698 7.776924 8.566417 10.973911 8.793614 4.555022 7.087202 4.591371 2.187588 3.553588 5.763641 5.591055 2.761915 1.104131 4.351241 7.921157 9.339858 10.342163 11.705254 10.160905 12.758893 11.360826 12.602597 5.079803 3.664909 5.740262 2.566960 3.059142 3.799634 0.000000 2.971145 9.151618 5.046700 3.834578 5.080174 7.112113 8.579538 10.755437 8.458371 3.819452 6.421706 4.202813 2.196043 2.832781 4.992197 4.534006 3.517023 1.103768 3.919380 7.284656 8.755580 9.830056 11.128858 9.798779 12.239598 11.045677 12.202215 5.006958 2.442168 4.871025 3.791283 3.833322 4.378386 1.790648 0.000000 3.837270 9.669779 5.760119 2.725728 4.304186 8.316086 9.107056 11.223018 8.764802 4.191281 7.227452 4.789524 2.175896 2.823254 5.887473 5.241964 2.843878 1.105463 3.194871 8.272315 9.643437 10.813928 12.096052 10.861144 13.267835 12.153805 13.294904 5.332683 2.732081 6.058881 3.242299 2.634996 3.838021 1.789419 1.792806 0.000000 4.721070 2.617403 3.597369 6.812467 5.246581 3.247830 3.302916 4.165665 1.960031 3.379503 1.036365 2.925907 5.511260 4.827183 2.147743 2.879345 5.940841 6.880190 5.481529 2.095424 2.610126 4.040308 5.020754 4.793524 6.359853 6.178354 6.851176 2.820911 5.390472 3.017139 6.557739 6.711339 5.233028 7.505526 6.916605 7.499408 0.000000 6.876548 2.501432 5.300346 9.331951 7.827614 3.182088 3.852856 3.356100 3.060128 5.855255 2.747434 5.324020 7.981067 7.313670 4.126895 4.980471 8.510482 9.244393 8.050976 2.196945 1.104500 2.171359 2.628040 3.474195 4.030962 4.620619 4.844601 5.285313 7.700533 4.453137 9.030632 9.334774 7.820826 9.827800 9.112144 9.944491 2.655389 0.000000 5.843710 9.529659 5.565145 0.995711 2.415339 9.372320 9.493834 10.919810 8.175165 4.418072 7.540499 5.609235 4.012137 3.273425 6.549574 5.393105 4.050160 4.260224 1.973781 8.870109 9.922186 11.310084 12.374202 11.753198 13.703792 13.145023 14.059474 5.871495 3.420644 7.194157 5.009622 3.320788 4.340035 5.108069 4.786070 3.509257 7.366926 9.896387 0.000000 8.992969 3.703212 7.584468 11.688326 10.111968 4.727310 4.985923 3.514676 4.784639 8.200070 5.020365 7.557853 10.243889 9.659186 6.390498 7.325394 10.710634 11.499611 10.393392 4.130594 2.687541 2.187333 1.096559 3.456292 2.172399 3.922613 3.435633 7.427628 10.045863 6.557938 11.142830 11.571490 9.978545 12.013281 11.349539 12.247082 4.943169 2.363867 12.234760 0.000000 6.207422 3.842345 7.125108 10.366111 9.148874 2.458315 3.197656 4.611544 5.110948 6.766861 3.987392 5.529156 7.942721 8.026653 4.803641 6.328781 8.372467 9.024184 9.127129 2.784080 2.764086 2.183786 3.451860 1.092157 3.932713 2.175548 3.443123 5.414393 8.495467 4.560433 8.424727 9.429160 7.843886 9.196035 8.917560 9.991288 4.527186 3.834668 11.099983 4.357380 0.000000 6.412697 2.366180 7.585675 9.533613 7.708264 4.961922 1.001120 2.797376 3.301052 6.450093 4.426660 5.294904 7.540988 7.620815 5.360238 6.587973 7.281477 8.958933 8.161895 4.251684 3.904530 4.165511 5.062017 4.136965 5.806955 5.017794 5.787689 4.468943 8.485250 5.866030 7.387958 8.166849 6.378082 9.137337 9.295316 9.703368 4.147655 4.625327 9.996486 5.479668 3.879304 0.000000 10.728646 5.575790 9.857003 13.944471 12.399469 6.199832 6.370788 4.990927 6.952841 10.359430 7.112719 9.525338 12.196348 11.801989 8.411939 9.529985 12.633392 13.399482 12.641855 5.978127 4.657325 3.452713 2.173081 3.935154 1.094576 3.448143 2.181771 9.360202 12.192990 8.390161 12.917117 13.571629 11.921111 13.787129 13.225157 14.240028 7.177591 4.711176 14.536300 2.501861 5.027285 6.663713 0.000000 8.534831 5.661945 9.511951 12.859695 11.628178 4.708760 5.087588 5.804891 7.176015 9.269275 6.426214 8.013885 10.343346 10.511447 7.283044 8.790472 10.725405 11.352036 11.625544 5.141635 4.698795 3.444890 3.920938 2.169249 3.445775 1.094888 2.179961 7.859286 10.955760 6.946710 10.664010 11.800514 10.202353 11.422181 11.214588 12.358986 6.896543 5.592569 13.597597 5.017477 2.505526 5.415879 4.350307 0.000000 10.538751 6.345546 10.659724 14.451141 13.047940 6.190218 6.410537 5.965938 7.915650 10.800591 7.656787 9.709380 12.237776 12.160523 8.766279 10.130041 12.639573 13.335671 13.167839 6.356584 5.394967 3.929661 3.433768 3.440184 2.179723 2.181405 1.095688 9.534604 12.578332 8.543645 12.713112 13.670040 12.015630 13.532682 13.166435 14.287822 7.942363 5.918856 15.130288 4.340214 4.345819 6.637660 2.512271 2.508548 0.000000 C16H18N2O7S2 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 0 396.3103999999998 AuxInfo=1/0/N:17,18,27,25,26,23,24,21,22,20,15,14,16,12,19,13,11,10,6,3,4,5,1;7,8,9,2/E:(1,2)(4,5)(6,7);(2,3)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,15.3,19.1,20.1,22.1;2.1,3.1,4.3/rA:45SS3O1OO1O1OO1O1NNCCCCC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s2;s2;;;s1s10;s1;s10s13;s11s12;s3s10s15;s13;s13;s4s5s14;s6s11;s20;s21;s22;s22;s23;s24;s25s26;s12;s14;s15;s17;s17;s17;s18;s18;s18;s11;s21;s4;s23;s24;s7;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3651220 0.0738622 0.0703250 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= 21321 NPrTT= 107572 LenC2= 16492 LenP2D= 49036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.05D-03 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 299 299 299 299 299 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -2049.89210126539 -2049.97608391229 -0.083982646902 -2046.73800615223 3.238077760063 -2050.03560417254 -3.297598020305 -2047.95947803069 2.076126141846 -2050.73235603849 -2.772878007796 -2050.71103619622 0.021319842272 -2050.79264073404 -0.081604537825 -2050.84766805683 -0.055027322791 -2050.84804458769 -0.000376530863 -2050.84938736159 -0.001342773897 -2050.84984518959 -0.000457827994 -2050.84991409016 -0.000068900579 -2050.84992339508 -0.000009304913 -2050.84993768910 -0.000014294023 -2050.84992146946 0.000016219637 -2050.84991097231 0.000010497156 -2050.84992298650 -0.000012014196 -2050.84992282243 0.000000164077 -2050.84992311626 -0.000000293837 -2050.84992320558 -0.000000089317 -2050.84992321571 -0.000000010134 -2050.84992321629 -0.000000000575 -2050.84992321656 -0.000000000269 -2050.84992321654 0.000000000016 -2050.84992322 25 2.042994984247e+03 -1.053682166827e+04 3.587412008586e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1369365706. IVT= 334728 IEndB= 334728 NGot= 4160749568 MDV= 2808232835 LenX= 2808232835 LenY= 2808128710 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 4160748792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1369044586. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 9.13D+02 1.61D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 6.23D+02 6.32D+00. 135 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 3.73D+00 3.82D-01. 135 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 5.69D-03 1.02D-02. 113 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 8.74D-07 6.95D-05. 19 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 6.80D-11 1.28D-06. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 1.26D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 675 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.936 -30.778 240.373 8.499 9.033 199.548 692.256 -87.672 608.865 5.358 23.345 421.731 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4563.600S 2017-04-14T06:40:55.000+02:00 -88.30426 -88.09294 -18.83027 -18.80918 -18.79787 -18.79327 -18.78683 -18.76878 -18.76712 -14.05577 -14.05204 -10.05690 -10.03789 -10.02205 -9.99754 -9.98584 -9.98510 -9.98089 -9.97437 -9.95340 -9.94027 -9.93899 -9.93395 -9.93339 -9.93143 -9.90785 -9.90684 -7.89567 -7.69375 -5.91581 -5.91498 -5.91117 -5.71666 -5.71334 -5.70245 -1.03628 -1.00219 -0.98297 -0.97783 -0.95789 -0.92346 -0.92019 -0.90599 -0.87173 -0.81324 -0.78542 -0.75576 -0.73545 -0.70395 -0.68888 -0.67568 -0.65594 -0.64364 -0.62738 -0.60006 -0.58257 -0.57675 -0.56918 -0.55386 -0.53477 -0.51147 -0.49264 -0.48973 -0.48181 -0.47535 -0.46928 -0.45372 -0.44743 -0.43859 -0.43698 -0.42874 -0.42590 -0.42225 -0.41597 -0.40611 -0.40463 -0.40078 -0.39146 -0.38284 -0.38092 -0.37723 -0.37492 -0.37164 -0.36328 -0.35719 -0.35417 -0.35195 -0.34499 -0.33842 -0.33555 -0.32690 -0.32587 -0.32475 -0.29976 -0.29417 -0.29147 -0.28548 -0.28391 -0.27138 -0.26128 -0.25581 -0.25336 -0.25289 -0.24401 -0.23630 -0.23542 -0.22634 -0.20966 -0.15783 -0.10484 -0.07724 -0.06785 -0.06266 -0.05617 -0.04706 -0.03358 -0.02183 -0.00089 0.00111 0.01987 0.04213 0.05701 0.06402 0.07114 0.07816 0.08422 0.08886 0.09386 0.10022 0.10445 0.10953 0.11087 0.11395 0.11907 0.12440 0.12874 0.13288 0.13760 0.14278 0.14601 0.14933 0.15619 0.15890 0.16948 0.17299 0.17838 0.18728 0.19773 0.20044 0.21098 0.21333 0.22013 0.23046 0.23397 0.23954 0.24553 0.25139 0.25670 0.26451 0.27085 0.27663 0.28496 0.28595 0.29093 0.29277 0.30743 0.31199 0.31801 0.32239 0.32689 0.33006 0.33574 0.33869 0.34160 0.34619 0.35136 0.35502 0.36942 0.36946 0.37151 0.37470 0.38554 0.38942 0.39376 0.40075 0.40235 0.41175 0.41341 0.42303 0.43144 0.43276 0.44490 0.44738 0.45821 0.46574 0.47239 0.47879 0.48727 0.49458 0.49638 0.51239 0.51690 0.52906 0.53247 0.54402 0.55176 0.55693 0.56750 0.58453 0.58960 0.59357 0.59476 0.60973 0.61764 0.62559 0.63788 0.64091 0.65199 0.65681 0.67250 0.68046 0.68333 0.69025 0.69715 0.71064 0.71922 0.72864 0.73905 0.74443 0.75973 0.76817 0.77712 0.78827 0.80052 0.80744 0.82069 0.82826 0.83622 0.83991 0.84910 0.86773 0.87309 0.88201 0.89258 0.89701 0.90025 0.91334 0.92340 0.93598 0.94988 0.95899 0.96351 0.97714 0.98590 0.99566 1.01316 1.02951 1.03762 1.04515 1.06596 1.08637 1.09746 1.10189 1.10598 1.12304 1.12699 1.15017 1.15716 1.16948 1.18797 1.23278 1.23927 1.24674 1.28042 1.30022 1.30864 1.33574 1.36908 1.42152 1.47975 1.50747 1.55184 1.59136 1.63922 1.65159 1.69054 1.71747 5.03799 5.07440 5.08870 5.14766 5.15681 5.24887 7.19788 7.44062 22.28648 22.36940 22.43317 22.44759 22.48132 22.50560 22.52576 22.52933 22.58283 22.58787 22.62989 22.63491 22.64225 22.64401 22.66512 22.74585 31.48618 31.50827 41.35039 41.39761 41.43760 41.44926 41.51777 41.52680 41.53368 191.40369 191.68267 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 S 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 H H H H H H H H H H H H H H H H H H 0.218322 0.990817 -0.170137 -0.415139 -0.194004 -0.240478 -0.576900 -0.512299 -0.532205 -0.121558 -0.363558 -0.451705 -0.160638 -0.075207 -0.173891 0.108648 -0.656738 -0.689575 0.159560 0.278379 -0.653154 0.533968 -0.367730 -0.313627 -0.221871 -0.231379 -0.216480 0.322581 0.291713 0.305943 0.241182 0.221813 0.255191 0.229819 0.240158 0.244204 0.356367 0.335766 0.387162 0.238194 0.279055 0.381782 0.239486 0.238595 0.239567 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 S 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 0.218322 0.990817 -0.170137 -0.027977 -0.194004 -0.240478 -0.195118 -0.512299 -0.532205 -0.121558 -0.007191 -0.129124 -0.160638 0.216506 0.132051 0.108648 0.061448 0.024605 0.159560 0.278379 -0.317388 0.533968 -0.129536 -0.034572 0.017615 0.007216 0.023087 0.00000 1.02882276e-01 -9.16841658e-01 -1.06154472e+00 3.85936062e+02 -3.07783729e+01 2.40372707e+02 8.49940785e+00 9.03323558e+00 1.99548340e+02 -5.0861 -3.1249 -0.0027 -0.0021 -0.0009 3.2747 11.4110 15.4991 24.7322 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.1928 15.3883 24.5460 30.1266 42.8620 46.8125 54.2466 59.5220 62.5729 80.0804 100.8035 102.9500 126.1584 131.2085 146.3166 157.1916 175.0234 189.9193 197.4315 212.0579 227.2566 237.8427 253.8872 259.6319 277.8925 282.9537 289.2874 295.7767 300.2479 337.7235 358.0641 368.1856 383.5916 395.4185 400.6165 411.6358 440.9616 472.2203 505.5323 516.0274 535.5165 548.1714 569.9684 599.1944 609.3212 622.0790 637.7736 684.9572 687.7386 706.7724 717.7212 744.0471 767.1998 782.2452 793.9860 817.7546 829.7490 832.2162 846.4369 848.8270 903.6424 923.2438 935.3157 940.5216 945.0988 949.1608 981.4588 983.6902 989.0675 992.6969 1006.1006 1006.8057 1026.4538 1037.1642 1038.2445 1066.6042 1076.4907 1093.5342 1115.1342 1125.6967 1152.2061 1178.3686 1183.8510 1191.6388 1196.3690 1199.4657 1205.2898 1214.1154 1247.2235 1248.7061 1279.7480 1290.1124 1320.0586 1327.1599 1356.4034 1360.6649 1385.5184 1395.2566 1403.2394 1445.4548 1457.5478 1461.5749 1475.5945 1478.9003 1484.0417 1548.9588 1576.5833 1599.3038 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