Gaussian 09 GINC-KIMIK2080 CBGUSER 000298245 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 352.1651999999998 0 1 AuxInfo=1/0/N:21,26,23,22,25,17,16,24,19,18,20,14,12,11,13,15,10,8,7,9,5,6,3,2,4,1/CRV:8.3,9.3,10.3,11.3,17.1,18.1,19.1,20.1/rA:50OOOOOOO1O1O1O1CCCCCCCC3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s4s11;s1s12;s1s5s13;s6s14;s5;s2s7;s3s8;s4s9;s17;s18;s19;s6s10;s20;s24;s11;s12;s13;s14;s15;s16;s16;s17;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16864.inp" -scrdir="/scratch/" chk=000298245.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000298245 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 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 17 18 19 20 21 21 21 22 22 22 23 23 23 24 25 25 25 26 26 26 14 15 11 18 12 19 13 20 15 17 16 24 18 19 20 24 12 13 27 14 28 15 29 16 30 31 32 33 21 34 35 22 23 25 36 37 38 39 40 41 42 43 44 26 45 46 47 48 49 50 1.4527 1.4229 1.4557 1.387 1.4484 1.3937 1.4543 1.3929 1.423 1.4603 1.4558 1.3776 1.206 1.2074 1.2038 1.209 1.5386 1.539 1.1202 1.5416 1.1192 1.5455 1.1277 1.5293 1.1152 1.1118 1.1101 1.1074 1.5161 1.1049 1.103 1.4868 1.481 1.4848 1.0951 1.0985 1.099 1.1014 1.102 1.1031 1.1 1.1001 1.1121 1.4882 1.1033 1.1033 1.102 1.1016 1.1025 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 14 11 12 13 15 16 2 2 2 12 12 13 3 3 3 11 11 14 4 4 4 11 11 15 1 1 1 12 12 16 1 1 1 5 5 13 6 6 6 14 14 32 5 5 5 21 21 34 2 2 7 3 3 8 4 4 9 17 17 17 36 36 37 18 18 18 39 39 40 19 19 19 42 42 43 6 6 10 20 20 20 45 45 46 24 24 24 48 48 49 1 2 3 4 5 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 15 18 19 20 17 24 12 13 27 13 27 27 11 14 28 14 28 28 11 15 29 15 29 29 12 16 30 16 30 30 5 13 31 13 31 31 14 32 33 32 33 33 21 34 35 34 35 35 7 22 22 8 23 23 9 25 25 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 10 26 26 45 46 47 46 47 47 48 49 50 49 50 50 116.1125 118.2028 117.7249 118.3026 115.0259 118.9027 107.3945 104.0303 109.507 114.0154 110.7004 110.8586 105.0779 108.3314 110.235 111.1367 110.6724 111.1889 105.622 104.6062 110.3444 117.1619 109.5528 109.2968 104.8731 103.3737 109.4693 114.6526 111.7478 112.0156 109.1058 116.0326 102.2489 103.2429 112.7406 113.7387 107.889 102.6308 110.3874 111.3169 113.7717 110.2439 103.6831 108.1688 108.2189 113.1133 112.9154 110.3217 121.8625 108.0258 130.1034 120.5828 108.5781 130.8319 121.3523 107.9879 130.6596 111.4336 111.0886 111.151 108.279 108.2405 106.4552 110.6863 110.7122 112.3469 107.4039 107.6605 107.8348 111.3842 112.8107 109.1144 108.7785 107.5949 106.9332 122.4803 108.513 129.0024 112.6506 110.6321 110.9204 107.4099 107.8997 107.0932 110.7692 112.5034 110.7388 107.6889 107.1689 107.7532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 14 18 18 18 11 11 19 19 19 12 12 20 20 20 13 13 17 17 17 15 15 15 24 24 24 16 16 2 2 2 13 13 13 27 27 27 2 2 2 12 12 12 27 27 27 3 3 3 11 11 11 28 28 28 4 4 4 11 11 11 29 29 29 1 1 1 12 12 12 30 30 30 5 5 5 34 34 34 35 35 35 2 2 2 7 7 7 3 3 3 8 8 8 4 4 4 9 9 9 6 6 6 10 10 10 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 11 11 11 11 11 11 11 11 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 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 14 14 14 15 15 15 11 11 11 18 18 12 12 12 19 19 13 13 13 20 20 15 15 15 17 17 17 16 16 16 24 24 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 12 16 30 5 13 31 12 13 27 7 22 11 14 28 8 23 11 15 29 9 25 1 13 31 21 34 35 14 32 33 10 26 3 14 28 3 14 28 3 14 28 4 15 29 4 15 29 4 15 29 1 16 30 1 16 30 1 16 30 1 5 31 1 5 31 1 5 31 6 32 33 6 32 33 6 32 33 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 47 48 49 50 48 49 50 -66.4133 173.1395 53.6198 -72.7109 43.3292 167.6966 110.3749 -128.4346 -9.8873 2.8191 -178.1248 -139.693 101.4467 -20.4201 3.1608 -175.9692 -112.0716 123.6846 6.243 -1.8629 178.2562 -58.3947 177.641 54.4752 177.5739 57.2348 -62.2917 -99.7834 142.5841 25.0951 -1.7353 178.9563 -45.5823 71.3781 -164.5623 -160.2723 -43.312 80.7477 73.9197 -169.12 -45.0604 146.3894 -97.6489 27.5473 -96.9515 19.0102 144.2065 28.7732 144.735 -90.0688 179.9054 -67.4381 61.4012 64.9511 177.6075 -53.5531 -58.8147 53.8418 -177.3189 99.0053 -141.7086 -19.207 -17.513 101.7731 -135.7253 -142.8369 -23.5508 98.9508 -114.6821 -2.8056 122.4863 131.7769 -116.3466 8.9452 3.0715 114.948 -119.7602 179.4968 -59.671 58.6708 -63.5767 57.2555 175.5972 62.6074 -176.5604 -58.2187 117.2283 -123.7865 -3.1587 -63.8198 55.1654 175.7933 -152.5748 -29.9093 88.7866 28.4152 151.0806 -90.2235 3.6935 -116.5416 124.7621 -176.1724 63.5924 -55.1038 -118.7893 1.7991 122.4483 61.9615 -177.4501 -56.8009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 300 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 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 106648 LenC2= 17926 LenP2D= 54354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.50D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 58 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00019 0.00044 0.00103 0.00123 0.00193 0.00427 0.00479 0.00647 0.00715 0.00842 0.01001 0.01103 0.01331 0.01552 0.02000 0.02101 0.02534 0.02724 0.03099 0.03190 0.04026 0.04162 0.04186 0.04367 0.04584 0.04604 0.04770 0.04990 0.05147 0.05417 0.05630 0.05632 0.05706 0.05721 0.05750 0.06117 0.06180 0.06560 0.06669 0.06940 0.07073 0.07144 0.07338 0.07478 0.07528 0.07548 0.07600 0.07750 0.07911 0.08200 0.09135 0.11067 0.11134 0.11508 0.11854 0.13510 0.13809 0.15140 0.15485 0.15807 0.15905 0.15983 0.15995 0.16004 0.16009 0.16017 0.16025 0.16085 0.16185 0.16357 0.16408 0.16656 0.16806 0.16916 0.17907 0.18408 0.19601 0.21004 0.21887 0.22258 0.23763 0.24033 0.24502 0.24855 0.24991 0.25147 0.25169 0.25321 0.25549 0.25592 0.26761 0.27222 0.27793 0.27934 0.29273 0.30290 0.30710 0.30800 0.31081 0.31581 0.31747 0.32065 0.32168 0.32368 0.32444 0.32585 0.32698 0.33064 0.33113 0.33153 0.33293 0.33347 0.33359 0.33385 0.33447 0.33454 0.33476 0.33497 0.33637 0.33674 0.33710 0.33807 0.33850 0.33880 0.33954 0.34231 0.34332 0.34586 0.36132 0.36956 0.37230 0.38103 0.39706 0.40951 0.42247 0.45585 0.47494 0.48610 0.53190 0.90475 0.98676 1.00503 1.02192 RFO step: Lambda=-9.27036402D-10. 1 2 0.00066656 0.00000070 0.00000067 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 2.81331 2.76848 2.80320 2.66706 2.79425 2.66784 2.81721 2.67267 2.73082 2.80611 2.81641 2.64877 2.35736 2.36296 2.35784 2.36546 2.90791 2.91617 2.08872 2.91940 2.09071 2.91213 2.08528 2.89915 2.09205 2.09532 2.07964 2.08053 2.88440 2.09220 2.10038 2.85430 2.84493 2.85402 2.08872 2.08565 2.08534 2.08854 2.07813 2.08196 2.07790 2.08246 2.08888 2.85857 2.08184 2.08862 2.07804 2.08704 2.08405 2.07739 1.99064 2.03507 2.05508 2.03335 1.97530 2.03791 1.89870 1.86857 1.89019 1.95197 1.92800 1.92426 1.86334 1.90310 1.92354 1.93680 1.91630 1.92002 1.86473 1.84344 1.91368 2.00017 1.91360 1.92486 1.87968 1.84294 1.91513 1.98574 1.90022 1.93790 1.96409 1.96626 1.79726 1.86706 1.95033 1.92011 1.93547 1.82981 1.89887 1.90791 1.95912 1.92844 1.86797 1.90637 1.89859 1.95260 1.94520 1.89217 2.15562 1.91105 2.21650 2.14090 1.91746 2.22441 2.14584 1.91800 2.21926 1.92421 1.92906 1.93261 1.89356 1.89418 1.88916 1.90453 1.91701 1.93031 1.90206 1.87870 1.93048 1.91891 1.93238 1.88345 1.92890 1.91144 1.88786 2.15503 1.92211 2.20604 1.93404 1.91009 1.91481 1.87565 1.93006 1.89841 1.91767 1.92496 1.91596 1.87243 1.91027 1.92209 -1.08890 3.06680 0.97707 -1.17510 0.93755 3.00534 1.78994 -2.38093 -0.30621 0.08986 -3.04805 -2.34331 1.84624 -0.26296 0.03372 -3.07909 -1.73101 2.41536 0.34153 -0.03765 3.09097 -1.13166 2.98305 0.88053 -3.13292 1.03319 -1.02911 -1.70223 2.52380 0.46061 -0.01597 3.12419 -0.91677 1.15503 -3.00180 -2.97708 -0.90528 1.22107 1.15579 -3.05560 -0.92924 2.91404 -1.33379 0.84144 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0.00002 0.00003 0.00003 0.00002 0.00003 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00013 0.00014 0.00013 0.00014 0.00014 0.00013 0.00014 0.00015 0.00014 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00020 0.00018 0.00018 0.00020 0.00018 0.00018 0.00017 0.00018 0.00018 0.00019 0.00020 0.00020 -0.00008 -0.00012 -0.00013 -0.00004 -0.00009 -0.00010 0.00268 0.00262 0.00243 0.00284 0.00279 0.00260 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00006 -0.00007 0.00002 0.00001 -0.00004 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00003 0.00001 0.00002 -0.00006 0.00002 0.00008 -0.00007 0.00000 -0.00006 0.00015 -0.00010 0.00002 0.00004 0.00002 -0.00002 -0.00001 -0.00001 -0.00020 -0.00021 -0.00021 -0.00002 -0.00001 0.00005 0.00005 0.00006 0.00005 0.00006 0.00094 0.00094 0.00095 0.00000 0.00006 0.00000 -0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00012 -0.00013 -0.00012 0.00014 0.00027 0.00004 0.00002 0.00004 0.00005 0.00003 0.00005 0.00004 0.00002 0.00004 0.00002 -0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00003 -0.00005 -0.00003 -0.00004 -0.00006 -0.00005 -0.00005 -0.00008 0.00004 0.00005 0.00003 0.00001 0.00002 -0.00001 0.00004 0.00005 0.00002 0.00014 0.00014 0.00014 0.00013 0.00013 0.00013 0.00017 0.00017 0.00017 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 0.00054 0.00051 0.00052 0.00056 0.00053 0.00054 0.00015 0.00016 0.00015 0.00016 0.00018 0.00016 0.00011 0.00008 0.00003 0.00018 0.00015 0.00010 0.00255 0.00248 0.00232 0.00269 0.00262 0.00245 2.81329 2.76845 2.80320 2.66706 2.79424 2.66783 2.81721 2.67268 2.73083 2.80611 2.81642 2.64875 2.35736 2.36296 2.35784 2.36546 2.90792 2.91619 2.08872 2.91941 2.09070 2.91213 2.08528 2.89914 2.09205 2.09532 2.07964 2.08053 2.88440 2.09220 2.10038 2.85430 2.84492 2.85401 2.08872 2.08565 2.08534 2.08855 2.07813 2.08196 2.07790 2.08245 2.08888 2.85858 2.08185 2.08861 2.07805 2.08702 2.08408 2.07738 1.99065 2.03507 2.05509 2.03332 1.97531 2.03790 1.89872 1.86855 1.89018 1.95197 1.92801 1.92427 1.86336 1.90308 1.92352 1.93680 1.91631 1.92003 1.86479 1.84337 1.91370 2.00018 1.91357 1.92488 1.87970 1.84294 1.91516 1.98571 1.90020 1.93791 1.96410 1.96627 1.79727 1.86705 1.95032 1.92010 1.93548 1.82980 1.89886 1.90792 1.95912 1.92844 1.86797 1.90637 1.89859 1.95260 1.94520 1.89217 2.15563 1.91106 2.21649 2.14089 1.91746 2.22442 2.14582 1.91802 2.21926 1.92422 1.92907 1.93261 1.89357 1.89417 1.88915 1.90452 1.91701 1.93032 1.90203 1.87872 1.93048 1.91892 1.93239 1.88344 1.92890 1.91143 1.88784 2.15503 1.92209 2.20607 1.93402 1.91011 1.91482 1.87567 1.93001 1.89843 1.91775 1.92489 1.91596 1.87237 1.91042 1.92199 -1.08887 3.06684 0.97710 -1.17511 0.93754 3.00533 1.78974 -2.38114 -0.30642 0.08984 -3.04806 -2.34326 1.84629 -0.26290 0.03377 -3.07903 -1.73007 2.41629 0.34248 -0.03765 3.09103 -1.13166 2.98304 0.88055 -3.13294 1.03317 -1.02913 -1.70235 2.52366 0.46049 -0.01583 3.12446 -0.91673 1.15505 -3.00176 -2.97703 -0.90525 1.22112 1.15583 -3.05557 -0.92920 2.91406 -1.33381 0.84142 -1.29090 0.74442 2.91965 0.86154 2.89686 -1.21110 3.10386 -1.14302 1.02830 1.05620 3.09250 -1.01936 -1.06800 0.96831 3.13963 1.30061 -2.81542 -0.69376 -0.74697 1.42019 -2.74134 -2.91621 -0.74906 1.37260 -1.78538 0.22361 2.36981 2.44019 -1.83400 0.31220 0.28931 2.29830 -1.83869 3.13515 -1.05463 1.03870 -1.06045 1.03296 3.12629 1.06129 -3.12849 -1.03516 1.35004 -2.84913 -0.71343 -1.78769 0.29632 2.43202 -2.90089 -0.76452 1.29847 0.27124 2.40761 -1.81259 0.71716 -1.34826 2.85323 -2.43803 1.77973 -0.30196 -1.15646 0.90409 3.02487 1.98378 -2.23886 -0.11807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.005222 0.000667 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.395390e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 17 18 19 20 21 21 21 22 22 22 23 23 23 24 25 25 25 26 26 26 14 15 11 18 12 19 13 20 15 17 16 24 18 19 20 24 12 13 27 14 28 15 29 16 30 31 32 33 21 34 35 22 23 25 36 37 38 39 40 41 42 43 44 26 45 46 47 48 49 50 1.4887 1.465 1.4834 1.4113 1.4787 1.4118 1.4908 1.4143 1.4451 1.4849 1.4904 1.4017 1.2475 1.2504 1.2477 1.2517 1.5388 1.5432 1.1053 1.5449 1.1064 1.541 1.1035 1.5342 1.1071 1.1088 1.1005 1.101 1.5264 1.1071 1.1115 1.5104 1.5055 1.5103 1.1053 1.1037 1.1035 1.1052 1.0997 1.1017 1.0996 1.102 1.1054 1.5127 1.1017 1.1053 1.0997 1.1044 1.1028 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 14 11 12 13 15 16 2 2 2 12 12 13 3 3 3 11 11 14 4 4 4 11 11 15 1 1 1 12 12 16 1 1 1 5 5 13 6 6 6 14 14 32 5 5 5 21 21 34 2 2 7 3 3 8 4 4 9 17 17 17 36 36 37 18 18 18 39 39 40 19 19 19 42 42 43 6 6 10 20 20 20 45 45 46 24 24 24 48 48 49 1 2 3 4 5 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 15 18 19 20 17 24 12 13 27 13 27 27 11 14 28 14 28 28 11 15 29 15 29 29 12 16 30 16 30 30 5 13 31 13 31 31 14 32 33 32 33 33 21 34 35 34 35 35 7 22 22 8 23 23 9 25 25 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 10 26 26 45 46 47 46 47 47 48 49 50 49 50 50 114.0552 116.601 117.7474 116.5025 113.1764 116.7635 108.7877 107.0609 108.2997 111.8397 110.4664 110.2523 106.7617 109.0398 110.2105 110.9704 109.796 110.0093 106.8413 105.6213 109.6457 114.6013 109.6414 110.2864 107.6977 105.5928 109.7291 113.7743 108.8749 111.0337 112.534 112.6582 102.9753 106.9748 111.7455 110.0143 110.8941 104.8406 108.797 109.315 112.2494 110.4913 107.0269 109.2271 108.7812 111.8759 111.4519 108.4136 123.5081 109.4954 126.9962 122.6645 109.8625 127.4493 122.9474 109.8936 127.1543 110.2493 110.5273 110.7305 108.4933 108.5283 108.2408 109.1213 109.8367 110.5986 108.9798 107.6416 110.6084 109.9455 110.7171 107.9135 110.5178 109.5172 108.1662 123.4742 110.1288 126.397 110.8121 109.4399 109.7107 107.4668 110.5844 108.7706 109.8743 110.2922 109.7764 107.2826 109.4502 110.1274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 14 14 14 18 18 18 11 11 19 19 19 12 12 20 20 20 13 13 17 17 17 15 15 15 24 24 24 16 16 2 2 2 13 13 13 27 27 27 2 2 2 12 12 12 27 27 27 3 3 3 11 11 11 28 28 28 4 4 4 11 11 11 29 29 29 1 1 1 12 12 12 30 30 30 5 5 5 34 34 34 35 35 35 2 2 2 7 7 7 3 3 3 8 8 8 4 4 4 9 9 9 6 6 6 10 10 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 11 11 11 11 11 11 11 11 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 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 24 24 24 24 24 14 14 14 15 15 15 11 11 11 18 18 12 12 12 19 19 13 13 13 20 20 15 15 15 17 17 17 16 16 16 24 24 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 12 16 30 5 13 31 12 13 27 7 22 11 14 28 8 23 11 15 29 9 25 1 13 31 21 34 35 14 32 33 10 26 3 14 28 3 14 28 3 14 28 4 15 29 4 15 29 4 15 29 1 16 30 1 16 30 1 16 30 1 5 31 1 5 31 1 5 31 6 32 33 6 32 33 6 32 33 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 47 48 49 50 48 49 -62.3892 175.7147 55.9823 -67.328 53.7178 172.1933 102.5559 -136.4173 -17.5443 5.1487 -174.6406 -134.2619 105.7818 -15.0667 1.932 -176.4188 -99.1798 138.3897 19.5685 -2.1571 177.0993 -64.8395 170.916 50.4509 -179.5033 59.1975 -58.9635 -97.5307 144.6029 26.3909 -0.9148 179.0028 -52.5268 66.1786 -171.9904 -170.5742 -51.8689 69.9622 66.2219 -175.0728 -53.2418 166.9622 -76.4204 48.2111 -73.9642 42.6532 167.2847 49.3609 165.9783 -69.3902 177.8394 -65.4885 58.9202 60.5173 177.1894 -58.4019 -61.189 55.4831 179.8918 74.5168 -161.3149 -39.7512 -42.7987 81.3697 -157.0667 -167.0888 -42.9205 78.6432 -102.3027 12.8042 135.7722 139.805 -105.0881 17.8798 16.5661 131.673 -105.3591 179.6333 -60.4236 59.5158 -60.7566 59.1865 179.1258 60.8099 -179.247 -59.3076 77.3207 -163.2723 -40.9066 -102.4592 16.9477 139.3135 -166.2172 -43.8129 74.3882 15.5317 137.936 -103.8629 41.0838 -77.2543 163.4763 -139.6992 101.9627 -17.3067 -66.4063 51.6581 173.1798 113.5084 -128.4272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.1651999999998 AuxInfo=1/0/N:21,26,23,22,25,17,16,24,19,18,20,14,12,11,13,15,10,8,7,9,5,6,3,2,4,1/CRV:8.3,9.3,10.3,11.3,17.1,18.1,19.1,20.1/rA:50OOOOOOO1O1O1O1CCCCCCCC3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s4s11;s1s12;s1s5s13;s6s14;s5;s2s7;s3s8;s4s9;s17;s18;s19;s6s10;s20;s24;s11;s12;s13;s14;s15;s16;s16;s17;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.684158 0.000000 3.652304 2.586755 0.000000 3.257779 3.530573 4.548664 0.000000 2.318411 3.458422 4.813093 3.459584 0.000000 3.301408 4.931432 3.773013 6.291776 4.575924 0.000000 5.575115 2.268129 3.360432 4.415723 5.581577 6.740482 0.000000 4.467161 4.701671 2.261104 5.474864 6.326854 4.350710 5.065320 0.000000 5.081412 4.161629 6.051439 2.265905 4.233864 7.970878 4.636362 7.383649 0.000000 4.852727 5.186891 3.264236 7.211934 6.185057 2.269017 6.376526 3.543535 8.857972 0.000000 2.902084 1.455690 2.371613 2.385110 3.345670 4.839931 2.724509 3.975641 3.692547 5.263883 0.000000 2.374146 2.413609 1.448380 3.309139 3.745996 3.651080 3.692714 2.693541 5.073108 3.978215 1.538615 0.000000 2.518620 2.360889 3.754152 1.454254 2.328368 5.263110 3.874111 5.160177 2.720758 6.234343 1.538996 2.581328 0.000000 1.452691 3.020086 2.424649 3.908977 2.976225 2.413621 4.874671 3.539570 5.636237 3.538299 2.540583 1.541621 2.916373 0.000000 1.422863 3.339017 4.227494 2.374250 1.423029 4.491697 5.225048 5.396313 3.826258 5.962712 2.632262 2.907370 1.545523 2.440154 0.000000 2.340224 4.417752 3.049440 5.181054 4.199026 1.455760 6.089957 3.325986 7.078202 2.742527 3.931094 2.584952 4.371521 1.529263 3.679431 0.000000 2.824233 4.773853 5.794687 4.678295 1.460268 4.527540 6.969332 7.112874 5.505164 6.490489 4.671095 4.756100 3.705004 3.613645 2.432180 4.420400 0.000000 5.026039 1.387039 3.092783 4.396188 4.771228 5.997149 1.206011 5.156697 4.627627 5.811462 2.439537 3.392722 3.487735 4.259180 4.666822 5.535773 6.101150 0.000000 4.510908 3.950426 1.393692 5.500001 6.033484 4.129070 4.282472 1.207425 7.173325 3.049627 3.572048 2.432774 4.934010 3.323375 5.311812 3.368004 6.900855 4.263176 0.000000 4.562672 4.255058 5.671707 1.392919 4.263990 7.602993 4.740894 6.685004 1.203824 8.488517 3.385748 4.566046 2.444571 5.217741 3.470946 6.547870 5.493474 4.852084 6.652686 0.000000 4.148457 5.215454 6.555099 5.756439 2.340602 5.203683 7.412656 8.140801 6.139996 7.052141 5.502521 5.736093 4.633041 4.611175 3.672712 5.430598 1.516118 6.401142 7.747060 6.393408 0.000000 5.883026 2.326064 4.017585 5.631252 5.256673 6.353769 2.444368 6.201750 5.582575 6.098966 3.700877 4.495079 4.541164 5.023342 5.518701 6.221081 6.443625 1.486751 5.164099 6.016924 6.402296 0.000000 5.773670 4.599601 2.334734 6.752232 7.055648 4.791430 4.596472 2.447382 8.201749 3.080192 4.617649 3.695088 6.069357 4.447039 6.526606 4.415844 7.910819 4.570858 1.481010 7.813657 8.562995 5.157031 0.000000 4.466788 5.259127 3.798069 7.181040 5.613386 1.377601 6.807130 4.352398 8.778910 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2.523101 4.569569 6.484540 5.471377 3.970318 4.737070 5.149568 6.137479 2.464119 0.000000 3.376595 2.369034 4.419149 2.127649 2.320531 5.897975 3.848341 6.088803 2.255367 6.869149 2.191327 3.462975 1.127707 3.696879 2.193693 5.207275 3.758528 3.329686 5.707258 2.515490 4.360567 4.149423 6.684876 6.674898 3.971162 7.544557 2.754696 4.063538 0.000000 2.105678 2.688599 2.722067 4.355937 2.650366 2.420986 4.782371 4.314039 5.715300 3.571234 2.768488 2.212296 3.089895 1.115192 2.673929 2.204741 3.274523 3.932623 3.821186 5.528088 3.945447 4.396526 4.669095 3.153345 6.683732 4.039514 3.844567 3.144471 3.554766 0.000000 1.982921 4.359900 5.137871 2.424866 2.117639 5.211265 6.078240 6.005889 3.896415 6.810848 3.488988 3.733651 2.237930 3.306492 1.111833 4.311872 2.707238 5.635115 6.101694 3.383277 4.078963 6.550362 7.406687 6.404556 4.196094 7.320308 4.183617 3.829473 2.846516 3.691176 0.000000 2.301052 5.209669 4.033938 5.334593 4.311675 2.014546 6.943830 4.011750 7.321608 3.655606 4.557056 3.309654 4.693720 2.192109 3.715022 1.110131 4.272545 6.415744 4.292519 6.706583 5.437533 7.152542 5.425173 3.208311 7.402506 4.284171 5.379620 3.309732 5.577277 2.926937 4.082797 0.000000 3.147473 4.737035 2.780537 5.551877 5.125690 2.113914 6.059083 2.417090 7.536207 2.376691 4.170192 2.653724 4.890691 2.220384 4.450163 1.107354 5.481408 5.672142 2.637250 6.923259 6.496689 6.445710 3.690185 2.559566 7.615408 3.998209 4.805472 2.648199 5.796393 2.977527 5.060753 1.819161 0.000000 2.451289 4.933093 5.450956 5.033636 2.087921 3.597960 7.153953 6.565103 6.212029 5.699132 4.755105 4.479099 4.051265 3.115125 2.663105 3.592471 1.104908 6.293579 6.415755 6.047419 2.198775 6.667684 7.420749 4.833330 7.103037 5.223919 5.820601 5.003619 4.344083 2.874855 3.000590 3.354795 4.688878 0.000000 3.236827 5.528825 6.551909 4.718570 2.087110 5.340090 7.625620 7.691421 5.496950 7.368613 5.226598 5.370330 4.042817 4.326728 2.701493 5.073787 1.102964 6.854914 7.611435 5.418353 2.194853 7.309780 8.726688 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5.821966 7.463460 2.651488 7.007558 6.574346 6.825877 4.589294 5.408040 5.579479 6.013464 6.357926 7.178974 6.973920 2.148962 5.910518 7.100973 6.779730 1.099697 5.810508 7.241037 8.439454 7.963031 4.586725 6.335903 5.300992 5.355416 7.359098 8.110392 7.231873 7.359431 7.831195 7.781010 6.070701 6.627607 1.794825 0.000000 5.714530 2.524294 4.719021 6.007765 4.280154 6.532320 3.260392 7.027814 6.036311 6.428624 3.986570 4.867210 4.622094 5.087276 5.085855 6.364871 5.306580 2.160119 6.016962 6.514661 4.994021 1.101726 6.238774 6.536012 7.960832 7.148696 4.369570 5.892411 4.287774 4.282373 6.055397 7.208926 6.682388 5.774073 6.173473 5.992370 4.313265 4.828298 1.781383 1.809979 0.000000 6.769897 5.844403 3.326835 7.235375 8.055523 5.887473 5.234163 2.655363 8.493727 4.125734 5.562182 4.598595 6.982879 5.452268 7.525618 5.235152 9.042102 5.598724 2.145903 8.018207 9.756010 6.345921 1.099576 5.313894 8.481733 6.577868 5.413712 4.635420 7.734204 5.730644 8.417324 6.023280 4.264177 8.648014 9.832616 10.585475 9.149555 10.266578 5.867020 6.715116 7.269901 0.000000 6.284359 4.507556 2.547690 6.665227 7.056977 5.707789 3.724900 3.258760 7.640045 4.046303 4.592905 3.997177 6.117906 4.916580 6.767427 5.146455 8.139131 4.014560 2.157450 7.394345 8.661388 4.614456 1.101988 5.138330 8.140754 6.330228 4.459549 4.408433 6.689930 4.914792 7.768888 6.100159 4.439084 7.905977 9.002346 9.558907 7.982265 9.059566 4.154644 4.923631 5.591693 1.809104 0.000000 5.980728 5.118742 2.742959 7.091166 7.081724 4.542420 5.077975 3.063048 8.501401 2.532286 5.145956 4.095146 6.529208 4.525901 6.795479 4.250809 7.905469 5.032788 2.124154 8.073625 8.470694 5.496423 1.105386 3.749740 8.769359 4.907363 5.332872 4.478746 7.272442 4.549694 7.767495 5.209817 3.431466 7.441338 8.799960 9.227434 7.768259 9.067735 4.795342 6.030867 6.306934 1.800858 1.787684 0.000000 4.977514 6.212980 6.501542 2.538321 5.899052 7.964933 6.916760 6.386951 3.265258 9.015078 4.868521 5.236976 3.999723 5.831903 4.593912 6.616637 6.793091 7.073031 6.926209 2.162621 8.123837 8.438328 8.362004 9.010122 1.101663 10.295444 4.721518 4.569559 4.385841 6.642574 4.147392 6.264073 6.873452 7.022963 6.484219 8.888368 8.567968 8.131720 8.956726 9.099480 8.469366 8.783346 8.569553 8.989768 0.000000 5.508895 5.873716 5.903905 2.794642 6.439487 8.193066 5.977711 5.647124 3.070947 8.784714 4.505570 4.927749 4.153844 5.946404 5.190124 6.763340 7.584023 6.424939 6.161502 2.147937 8.817041 7.892358 7.477051 9.023323 1.105251 10.418443 3.980185 4.212194 4.526818 6.737668 5.103525 6.635838 6.773384 7.806094 7.500157 9.706028 9.071196 8.807047 8.437482 8.406834 8.126352 7.785125 7.588893 8.267111 1.779378 0.000000 6.240536 6.557752 7.210415 3.325836 6.669523 9.274945 6.810614 7.292459 2.652681 10.102969 5.364451 6.106538 4.594832 6.946112 5.565094 7.933007 7.734138 7.150136 7.689044 2.147196 8.886139 8.510126 8.999116 10.209207 1.099653 11.514053 4.927810 5.572993 4.610437 7.614646 5.237923 7.751100 8.128987 8.155256 7.451156 9.738491 9.302317 8.691791 9.203075 8.987891 8.554467 9.404182 9.011022 9.748827 1.809629 1.792484 0.000000 5.420490 6.117814 5.559404 8.159961 5.803233 2.708478 7.778929 6.783421 9.870374 3.138541 6.616709 5.761585 7.128877 4.575607 6.270628 4.103765 5.526225 6.831782 6.149538 9.481229 5.574024 6.604107 6.300055 2.154960 10.473717 1.104412 7.561179 6.508552 7.741723 3.934122 7.041885 4.751087 4.536976 4.721019 6.485531 5.724851 4.825897 6.553254 5.771187 7.543508 6.566184 7.160996 6.650631 5.435483 10.326259 10.517834 11.476389 0.000000 5.776275 7.203727 6.118874 8.636636 6.751595 2.601074 8.816320 6.748843 10.604329 3.215474 7.386182 6.254886 7.853107 5.031423 6.912935 4.036732 6.398525 8.003688 6.390036 10.024387 6.741613 8.013295 6.616523 2.159075 10.812273 1.102834 8.299374 6.751477 8.630141 4.754336 7.545723 4.409816 4.342668 5.411943 7.202865 6.799581 6.183333 7.790517 7.200142 8.969756 8.066816 7.293098 7.219937 5.723025 10.527025 10.787661 11.866701 1.777542 0.000000 6.471824 6.985875 5.779808 9.060300 7.222457 3.332928 8.252558 6.600263 10.835024 2.630414 7.389157 6.319447 8.155418 5.390351 7.485647 4.598909 7.134431 7.489105 5.986136 10.376458 7.293458 7.313838 5.814541 2.149886 11.258167 1.099308 8.191830 6.948656 8.863502 4.938885 8.303929 5.302842 4.621276 6.304282 8.086830 7.507633 6.513899 8.241459 6.354674 8.141660 7.517852 6.489121 6.287758 4.788670 11.138957 11.134816 12.301912 1.799099 1.805293 0.000000 0.2189130 0.1523665 0.1292499 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= 294 294 294 295 295 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 106648 LenC2= 17908 LenP2D= 54080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.44D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 296 296 296 297 297 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1374.06903269477 -1373.93519164983 0.133841044935 -1374.42136216646 -0.486170516622 -1374.54225674365 -0.120894577199 -1374.66259221800 -0.120335474349 -1374.66871482786 -0.006122609860 -1374.66890682822 -0.000192000357 -1374.66911152904 -0.000204700817 -1374.66912095931 -0.000009430274 -1374.66931814308 -0.000197183773 -1374.66932022294 -0.000002079852 -1374.66931891363 0.000001309308 -1374.66932104135 -0.000002127723 -1374.66932109969 -0.000000058342 -1374.66932110197 -0.000000002275 -1374.66932110197 0.000000000000 -1374.66932110206 -0.000000000089 -1374.66932110215 -0.000000000092 -1374.66932110 18 1.370141017369e+03 -8.593498864013e+03 3.163315779616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09277845e+00 9.52689782e-01 -5.45202605e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008976819 -0.012915884 -0.019793313 -0.013922665 0.012224077 -0.000931084 0.004197809 0.010011945 0.013570827 -0.005149842 -0.017100593 -0.010307691 0.008602749 0.013998425 0.007410734 -0.012135352 0.013132893 -0.008146751 0.049755059 -0.046031847 0.004662824 -0.013102059 -0.050314169 -0.044388441 0.032763586 0.057569514 0.025704820 0.024897049 -0.050108515 0.032396546 0.000925403 -0.001488535 -0.004779028 0.001685961 0.000453208 -0.003552371 0.005216429 0.004398437 -0.005981030 0.005977178 -0.006349482 -0.004915420 0.004153854 0.007146050 0.003340485 -0.003043601 -0.007455863 -0.002892828 0.000349614 0.000562252 0.005965353 -0.038104347 0.034912661 -0.002091465 0.010813058 0.034204849 0.036170870 -0.025012825 -0.043936237 -0.019999474 -0.003346402 0.006645409 0.000424891 -0.001886304 0.014152548 0.015744530 -0.006561073 -0.009436626 0.021136349 -0.022517652 0.039438230 -0.024021510 0.011978903 -0.011824087 -0.015806515 -0.014927645 0.011893564 0.009888787 -0.007422349 0.005856895 -0.001001268 -0.002893159 0.008410634 0.002684611 -0.006682511 -0.012418534 -0.004766300 0.000944318 -0.007115390 0.000839665 0.006610294 0.001355193 0.002406311 0.009493321 -0.001238922 0.002851404 0.000466702 0.003643503 -0.001205411 -0.003664511 0.002423959 -0.002880773 -0.003147018 0.001529366 -0.005215478 -0.005608392 0.003350426 -0.002156403 -0.001611895 -0.002925432 0.002954008 0.002855406 0.000939270 -0.002783050 0.001379184 -0.002468874 0.001621825 0.002529187 -0.001409891 0.000900377 0.001513080 -0.003375122 -0.002415112 -0.000064645 -0.001949182 -0.001624694 0.001735172 0.001463408 -0.002951342 0.003876421 -0.001033656 -0.004149652 -0.001055310 0.003342154 0.003148293 0.001785001 0.001791710 0.001144709 0.001765933 0.002421743 0.000312753 0.001422569 -0.001150498 0.002653221 0.002920575 -0.002810963 -0.000993706 0.000222565 -0.002414025 0.001815917 0.057569514 0.015326802 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1374.70463336228 -1374.70465990553 -0.000026543251 -1374.70484729611 -0.000187390582 -1374.70484819120 -0.000000895084 -1374.70484814970 0.000000041497 -1374.70484999008 -0.000001840375 -1374.70485006680 -0.000000076728 -1374.70485006766 -0.000000000857 -1374.70485006796 -0.000000000303 -1374.70485006808 -0.000000000113 -1374.70485007 10 1.368619759331e+03 -8.526969784384e+03 3.131001668004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818443 -18.812154 -18.808881 -18.807547 -18.783775 -18.777469 -18.774474 -18.770211 -18.764418 -18.763953 -10.043391 -10.039749 -10.033978 -10.033619 -10.010988 -9.979930 -9.978804 -9.974034 -9.968373 -9.959251 -9.950347 -9.916670 -9.915636 -9.908846 -9.899264 -9.893479 -1.021080 -1.015356 -1.013604 -1.006197 -0.981652 -0.945121 -0.940216 -0.938749 -0.931977 -0.923142 -0.757719 -0.740921 -0.708563 -0.697460 -0.693920 -0.679305 -0.675513 -0.647151 -0.608680 -0.591947 -0.573180 -0.546992 -0.530196 -0.516351 -0.515810 -0.494847 -0.478704 -0.468712 -0.460263 -0.449754 -0.447759 -0.439068 -0.433235 -0.429982 -0.425291 -0.424234 -0.421284 -0.416532 -0.411926 -0.406872 -0.403025 -0.399194 -0.387743 -0.386408 -0.377260 -0.371949 -0.369823 -0.364912 -0.360519 -0.360010 -0.353680 -0.352093 -0.345795 -0.339758 -0.337364 -0.331966 -0.327397 -0.324749 -0.321553 -0.312394 -0.310665 -0.306120 -0.294016 -0.280580 -0.278203 -0.267405 -0.260023 -0.254334 -0.242538 -0.238600 -0.235694 -0.232187 -0.228847 -0.227778 -0.058327 -0.054655 -0.049054 -0.045260 0.005358 0.027422 0.042441 0.054088 0.073733 0.078520 0.082703 0.093515 0.095766 0.099563 0.099783 0.103105 0.110046 0.111647 0.117751 0.122941 0.124251 0.129125 0.132687 0.135271 0.139471 0.144470 0.147205 0.151430 0.153871 0.157709 0.162045 0.163406 0.166700 0.168240 0.168966 0.171843 0.172481 0.177103 0.178512 0.179504 0.183269 0.185524 0.189092 0.194016 0.197912 0.210906 0.217732 0.221806 0.234925 0.236235 0.241444 0.243569 0.244494 0.248725 0.253792 0.256003 0.260230 0.262432 0.268631 0.272708 0.273541 0.280966 0.282524 0.290586 0.297823 0.298865 0.306106 0.316416 0.318728 0.337243 0.345153 0.354057 0.354860 0.357068 0.363124 0.368269 0.374409 0.380726 0.387002 0.395609 0.406155 0.420323 0.439112 0.443872 0.448092 0.450077 0.465025 0.466589 0.479739 0.482701 0.495899 0.498303 0.501081 0.506731 0.512921 0.524748 0.534908 0.544817 0.559869 0.577480 0.584448 0.604838 0.614340 0.629346 0.640659 0.651825 0.652758 0.672887 0.691026 0.701262 0.712718 0.721413 0.731533 0.750934 0.754509 0.782341 0.801910 0.806069 0.823335 0.838317 0.841219 0.848259 0.855661 0.860172 0.870635 0.878975 0.887157 0.896039 0.901653 0.907518 0.915560 0.924825 0.930192 0.944551 0.959058 0.962783 0.976060 0.991669 1.000802 1.013289 1.022214 1.037095 1.043912 1.056393 1.067211 1.073923 1.076858 1.080050 1.083397 1.089221 1.091812 1.099671 1.103036 1.123135 1.130722 1.158902 1.167796 1.184056 1.191082 1.213072 1.219987 1.233152 1.248371 1.251967 1.270647 1.290518 1.310036 1.319259 1.336765 1.371964 1.411022 1.471777 1.629938 1.642254 1.655326 1.672471 1.692467 1.720465 1.738522 1.795356 1.813566 1.900585 22.354581 22.357575 22.371251 22.379954 22.404576 22.497366 22.537471 22.558480 22.597560 22.598986 22.607286 22.610293 22.614315 22.625076 22.644266 22.660510 41.485239 41.498924 41.506473 41.513341 41.517555 41.522322 41.535958 41.536308 41.546316 41.573221 29.115683 29.115984 29.115278 29.115379 29.116457 29.116939 29.117004 29.116912 29.116935 29.116994 15.958121 15.958270 15.958249 15.957954 15.959384 15.956773 15.956916 15.957003 15.957569 15.956915 15.959649 15.954762 15.954910 15.954746 15.954342 15.956599 2.436205 2.455857 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1.531618 1.409162 1.431293 1.570430 1.965501 1.784791 2.057308 1.938692 1.582568 1.898279 1.995961 1.482869 1.474070 1.320184 1.515253 1.331399 1.315394 1.383249 1.687620 1.827407 1.516270 1.489024 1.668904 1.517532 1.719712 1.508362 1.722955 1.997209 1.463295 1.962098 1.876047 1.802235 2.030111 2.246353 2.097495 2.247050 2.323968 2.240362 2.162380 2.176085 2.270557 2.326735 2.162935 2.311570 1.933490 2.368636 2.150186 2.101896 2.305348 2.646427 2.599516 2.821094 2.349988 2.612946 2.188041 2.398899 2.663517 2.132113 2.106686 1.976072 2.187449 2.057430 2.282910 2.581723 2.494209 2.725918 2.414243 2.324846 2.528365 2.517375 2.533732 2.431319 2.587079 2.520311 2.565124 2.489760 2.697637 2.734719 2.699181 2.808807 2.664552 2.865158 2.781467 2.851541 2.938497 2.861954 2.862757 2.899345 2.781370 2.816999 2.856697 2.821645 2.841756 2.804241 2.857508 2.874909 2.991311 2.817041 2.891840 2.825890 2.851153 2.896418 2.683364 2.710126 2.692997 2.627824 2.687689 2.707470 2.667734 2.744527 2.692574 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0.81628 0.10313 0.07009 0.05335 1.17472 0.81395 0.81860 0.22338 0.70296 0.77911 0.92997 0.14866 0.07552 0.01583 1.17471 0.81401 0.81591 0.22351 0.78025 0.82935 0.80824 0.07422 0.08314 0.09546 1.17422 0.81435 0.72678 0.68083 0.92753 0.88340 0.90686 0.21818 0.15890 0.19079 1.17416 0.81433 0.72721 0.71765 0.94128 0.90544 0.90164 0.21717 0.18645 0.18047 1.17415 0.81431 0.72518 0.73250 0.95187 0.95014 0.85258 0.22153 0.21042 0.14816 1.17470 0.81405 0.81517 0.21941 0.85141 0.78690 0.78314 0.07810 0.11437 0.06908 1.17416 0.81433 0.72704 0.71859 0.95219 0.89934 0.89760 0.21269 0.18083 0.18008 1.17417 0.81433 0.72764 0.71352 0.88099 0.92090 0.94437 0.16201 0.19796 0.21236 0.50579 0.18872 0.50367 0.20029 0.50221 0.20612 0.50798 0.22121 0.51344 0.25495 0.50939 0.22901 0.50843 0.22400 0.51372 0.26114 0.51538 0.29060 0.50790 0.28477 0.50881 0.26431 0.50878 0.26168 0.50183 0.24598 0.50521 0.24975 0.50380 0.24231 0.50547 0.25482 0.50362 0.24635 0.49736 0.21235 0.50369 0.24421 0.50120 0.24318 0.50461 0.24644 0.50268 0.24928 0.50307 0.24472 0.50525 0.24910 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.254913 -0.263178 -0.269175 -0.276254 -0.259192 -0.248625 -0.239498 -0.251005 -0.229872 -0.252627 -0.144564 -0.091964 -0.082512 0.020359 -0.104500 -0.404411 -0.203207 0.335159 0.317287 0.301210 -0.681844 -0.765821 -0.780832 0.293676 -0.756847 -0.748251 0.305491 0.296034 0.291671 0.270809 0.231612 0.261606 0.267571 0.225142 0.194012 0.207331 0.226876 0.229544 0.252187 0.245033 0.253898 0.239705 0.250031 0.290289 0.252106 0.255619 0.248945 0.248038 0.252207 0.245646 0.00000 -1.39288572e+00 1.11216577e+00 -2.93560140e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5404 2.8268 -0.7462 4.5915 -153.9470 -154.1252 -136.8757 -11.2419 -9.9706 4.6115 -5.6310 -5.8092 11.4402 -11.2419 -9.9706 4.6115 -132.5753 55.3789 -63.9791 -2.7566 -21.2117 -22.3495 23.6993 2.3740 -13.2961 24.1826 -5183.9265 -3618.7046 -3356.1258 -245.6229 458.6334 -176.8542 393.2835 570.6016 515.8269 -1447.2337 -1388.7195 -1071.2283 313.2738 297.9700 -85.6937 0 -1374.7048501 9.943E-9 3.264E-6 -4.1865363,-4.3189915,8.5055278,-8.3580413,-7.4129044,3.4285229 C01 [X(C16H24O10)] -1.3928857 1.1121658 -0.2935601 @ -0.000000106 0.000001202 0.000001762 0.000003460 0.000001186 -0.000000570 0.000000431 0.000000255 -0.000002832 -0.000013338 0.000000831 -0.000001734 -0.000001428 0.000001544 -0.000000552 -0.000007692 0.000001237 0.000012998 0.000001962 0.000000159 -0.000002747 0.000000492 0.000001807 -0.000000305 -0.000005013 -0.000002350 -0.000007054 0.000006030 -0.000003267 0.000004968 0.000000851 0.000001145 -0.000000916 0.000002250 -0.000003161 0.000001392 0.000000735 0.000001345 -0.000001988 -0.000004870 0.000004400 -0.000002678 -0.000005848 -0.000007463 -0.000000854 0.000009210 -0.000003598 -0.000000719 -0.000001386 0.000001506 0.000001006 0.000001139 -0.000000558 -0.000003054 0.000000344 -0.000003919 0.000002295 0.000009409 -0.000002004 -0.000002967 -0.000001867 -0.000000724 0.000000917 0.000002583 -0.000002197 -0.000001272 0.000004170 -0.000000923 -0.000002611 0.000002114 0.000004135 -0.000005617 -0.000002467 -0.000000415 0.000001416 0.000000192 0.000001553 0.000006367 -0.000000020 -0.000000136 -0.000003101 -0.000000879 -0.000000120 0.000001194 -0.000002012 0.000000690 -0.000001893 0.000002060 -0.000000654 0.000002647 -0.000002437 0.000000782 -0.000000330 -0.000003020 0.000000446 0.000003904 -0.000001126 0.000000516 0.000002180 -0.000001546 -0.000000477 0.000002477 -0.000002807 0.000000069 0.000001362 -0.000000614 0.000000745 0.000002256 0.000000276 0.000000662 0.000001450 -0.000000370 -0.000000505 0.000000638 0.000003879 0.000000377 -0.000001249 0.000004632 0.000001030 -0.000003242 0.000003131 0.000000371 -0.000001833 0.000003335 0.000000695 0.000000588 0.000002745 0.000000352 0.000000007 0.000002325 0.000000930 0.000001515 -0.000004324 0.000000960 -0.000004888 -0.000004051 0.000000594 -0.000003981 -0.000005276 -0.000000120 -0.000007718 0.000001565 0.000000683 0.000002864 0.000000008 0.000001257 0.000007095 0.000003166 -0.000000869 0.000003408 352.1651999999998 AuxInfo=1/0/N:21,26,23,22,25,17,16,24,19,18,20,14,12,11,13,15,10,8,7,9,5,6,3,2,4,1/CRV:8.3,9.3,10.3,11.3,17.1,18.1,19.1,20.1/rA:50OOOOOOO1O1O1O1CCCCCCCC3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s4s11;s1s12;s1s5s13;s6s14;s5;s2s7;s3s8;s4s9;s17;s18;s19;s6s10;s20;s24;s11;s12;s13;s14;s15;s16;s16;s17;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000298245 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C16H24O10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.1651999999998 0 1 AuxInfo=1/0/N:21,26,23,22,25,17,16,24,19,18,20,14,12,11,13,15,10,8,7,9,5,6,3,2,4,1/CRV:8.3,9.3,10.3,11.3,17.1,18.1,19.1,20.1/rA:50OOOOOOO1O1O1O1CCCCCCCC3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s4s11;s1s12;s1s5s13;s6s14;s5;s2s7;s3s8;s4s9;s17;s18;s19;s6s10;s20;s24;s11;s12;s13;s14;s15;s16;s16;s17;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11187.inp" -scrdir="/scratch/" chk=000298245-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000298245 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 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000199 0.000052 0.123047 0.024370 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.150646e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2652.6435103219 308 720 308 100 100 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 50 50 50 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 0 0 0 0 0 352.1651999999998 AuxInfo=1/0/N:21,26,23,22,25,17,16,24,19,18,20,14,12,11,13,15,10,8,7,9,5,6,3,2,4,1/CRV:8.3,9.3,10.3,11.3,17.1,18.1,19.1,20.1/rA:50OOOOOOO1O1O1O1CCCCCCCC3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s4s11;s1s12;s1s5s13;s6s14;s5;s2s7;s3s8;s4s9;s17;s18;s19;s6s10;s20;s24;s11;s12;s13;s14;s15;s16;s16;s17;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.614883 0.000000 3.751903 2.743275 0.000000 3.022753 3.714713 4.406857 0.000000 2.420167 3.026928 4.746527 3.649854 0.000000 3.305490 5.064675 3.951085 6.064017 4.705226 0.000000 5.600143 2.343492 3.244906 4.809880 5.307896 6.767895 0.000000 4.687027 4.885043 2.337123 5.056675 6.434482 4.663815 4.990837 0.000000 5.104357 4.360778 5.814416 2.340211 4.762398 8.092960 4.766697 6.722592 0.000000 4.901822 5.235711 3.363276 7.020673 6.104652 2.338164 6.228756 3.984410 8.813526 0.000000 2.926314 1.483389 2.422129 2.436580 3.175659 4.955145 2.781020 4.026761 3.552708 5.322052 0.000000 2.449758 2.457367 1.478653 3.072481 3.694988 3.764672 3.651688 2.787118 4.795480 4.065902 1.538800 0.000000 2.502098 2.434138 3.808652 1.490803 2.400703 5.382302 4.035616 5.121500 2.773422 6.308910 1.543172 2.552659 0.000000 1.488738 3.003118 2.462414 3.677122 3.020743 2.491145 4.810068 3.693453 5.618154 3.555143 2.540891 1.544878 2.947425 0.000000 1.465016 3.147244 4.281716 2.415481 1.445088 4.547406 5.211609 5.556164 4.051798 5.979352 2.595412 2.943043 1.541034 2.478035 0.000000 2.407874 4.421315 3.049004 4.824254 4.333211 1.490380 5.987256 3.487689 6.947241 2.778102 3.928327 2.578999 4.373959 1.534163 3.762623 0.000000 2.972680 4.389306 5.828885 4.810270 1.484931 4.724217 6.715168 7.393053 6.037008 6.490529 4.569716 4.805958 3.762560 3.745225 2.445886 4.700418 0.000000 4.969295 1.411348 3.092974 4.714269 4.364513 6.044415 1.247460 5.221273 4.897953 5.710404 2.463179 3.366180 3.614036 4.180947 4.533135 5.449765 5.701786 0.000000 4.661433 4.116215 1.411758 5.203013 6.034672 4.402544 4.137954 1.250423 6.685219 3.376237 3.599530 2.474520 4.925420 3.413989 5.402888 3.447370 7.045779 4.282906 0.000000 4.416749 4.458392 5.397376 1.414316 4.650653 7.453843 5.064455 5.975945 1.247717 8.277311 3.313573 4.232446 2.470735 5.027380 3.612381 6.203013 5.850863 5.189882 6.131573 0.000000 4.336244 4.846455 6.596762 6.032063 2.421194 5.497878 7.101894 8.423830 6.916246 7.040909 5.432245 5.807060 4.804546 4.795340 3.745056 5.751354 1.526361 5.958780 7.894485 6.951203 0.000000 5.824836 2.386665 4.094918 6.006550 4.811947 6.435531 2.470879 6.354607 6.108165 5.988647 3.768515 4.522269 4.735504 4.984494 5.372964 6.173404 5.943276 1.510432 5.278829 6.511985 5.818465 0.000000 5.945709 4.851723 2.388252 6.577987 7.068848 5.104010 4.457172 2.473725 7.849450 3.403189 4.707019 3.773161 6.153071 4.567039 6.646384 4.502551 8.052262 4.656076 1.505471 7.432095 8.705075 5.353633 0.000000 4.476288 5.390175 3.987724 7.004703 5.617091 1.401669 6.791397 4.754889 8.896203 1.251746 5.506119 4.305122 6.229767 3.348546 5.604176 2.463193 5.737920 6.098279 4.268259 8.341382 6.266881 6.300948 4.548674 0.000000 5.251832 5.793873 6.240139 2.394764 5.923955 8.217092 6.201273 6.277735 2.472643 9.048753 4.497953 5.095357 3.782515 5.920392 4.717376 6.855527 6.999254 6.482610 6.701506 1.510281 8.221578 7.877274 8.058513 9.151653 0.000000 5.527778 6.424887 5.376558 8.247339 6.326933 2.390028 7.928821 6.255261 10.089220 2.470270 6.744159 5.679644 7.359361 4.576755 6.566691 3.780618 6.156366 7.109602 5.722250 9.595736 6.413329 7.041304 5.827585 1.512692 10.471870 0.000000 3.894560 2.109919 2.724915 2.596662 4.173718 5.871095 2.291318 4.013276 3.204356 5.967618 1.105304 2.186099 2.187219 3.503026 3.528305 4.751197 5.605801 2.496362 3.646312 3.061047 6.437815 3.981861 4.685474 6.323655 4.142057 7.624995 0.000000 2.704914 3.416006 2.130905 2.828265 4.382940 4.213231 4.285583 2.334351 4.748546 4.576849 2.178319 1.106354 2.881252 2.186399 3.326812 2.803411 5.434853 4.242965 2.544570 3.954352 6.596600 5.516652 4.023141 4.854871 4.511795 6.297421 2.481053 0.000000 3.437596 2.577999 4.572907 2.132214 2.527421 6.258417 4.025611 6.065072 2.324639 7.137615 2.178035 3.492750 1.103485 3.886268 2.184408 5.371176 3.917122 3.571344 5.763486 2.533351 4.715535 4.556907 6.876436 7.049601 4.015168 8.087693 2.582927 3.906954 0.000000 2.134167 2.627943 2.688758 4.304003 2.684311 2.512954 4.639225 4.413889 5.958563 3.440352 2.757796 2.172281 3.235265 1.107066 2.713944 2.190533 3.359570 3.777442 3.848400 5.574404 4.111271 4.280576 4.730975 3.136768 6.646807 4.153344 3.791768 3.092188 3.947863 0.000000 2.026119 4.187667 5.256686 2.497651 2.122490 5.229892 6.146483 6.262466 4.088700 6.869266 3.509315 3.840420 2.184910 3.363361 1.108797 4.431165 2.662481 5.541777 6.273973 3.548007 4.070993 6.403564 7.594196 6.413526 4.462813 7.328433 4.301521 3.984724 2.652617 3.720313 0.000000 2.347926 5.155158 3.938668 4.798247 4.576423 2.067009 6.786258 3.977279 7.063968 3.716069 4.462473 3.193277 4.597881 2.163709 3.812065 1.100500 4.770241 6.286830 4.227182 6.190141 5.989879 7.090863 5.397431 3.262661 6.672526 4.409668 5.266992 3.117916 5.635224 2.973669 4.218453 0.000000 3.273654 4.702893 2.679378 5.192054 5.199825 2.119149 5.870347 2.601773 7.260803 2.369219 4.143542 2.630512 4.870520 2.201110 4.554101 1.100970 5.720078 5.515974 2.645853 6.492246 6.729231 6.311261 3.649917 2.539253 7.039710 4.011055 4.770911 2.684896 5.889193 2.859846 5.259844 1.808736 0.000000 2.630352 4.675141 5.593192 5.085525 2.124522 3.814941 7.005519 6.983286 6.645611 5.774299 4.752412 4.625878 4.141367 3.312833 2.698766 3.956974 1.107144 6.010118 6.692006 6.287361 2.194277 6.281596 7.689018 4.906451 7.321595 5.275757 5.838180 5.209714 4.549003 2.992515 2.968766 3.963673 5.028890 0.000000 3.359018 5.147543 6.600675 4.828716 2.122060 5.497951 7.412424 7.984756 5.979675 7.399762 5.121791 5.426474 4.032110 4.442735 2.691841 5.348658 1.111472 6.481937 7.769900 5.758783 2.192268 6.833222 8.882947 6.629176 6.795153 7.069570 6.087600 5.893353 4.119464 4.263252 2.432044 5.217274 6.383920 1.799595 0.000000 5.031921 5.913131 7.498630 6.929005 3.395446 5.886646 8.181950 9.235342 7.889386 7.577653 6.455755 6.708379 5.787173 5.557894 4.594832 6.317977 2.172395 7.027721 8.745307 7.874106 1.105304 6.826889 9.543500 6.672346 9.077932 6.610264 7.484148 7.455303 5.740888 4.904803 4.770099 6.457822 7.343316 2.545393 2.541691 0.000000 4.459584 4.448841 6.117544 6.294548 2.673865 5.093036 6.637784 8.080071 7.204199 6.368464 5.257209 5.555172 4.945656 4.563799 4.035790 5.487878 2.174698 5.433988 7.420310 7.263244 1.103677 5.106191 8.074606 5.647759 8.585693 5.724387 6.264811 6.462537 4.908383 3.688053 4.610466 5.911901 6.385541 2.538844 3.107810 1.792677 0.000000 4.919797 4.935983 7.041691 6.086596 2.669322 6.442410 7.058907 8.951338 6.594651 7.862104 5.587321 6.230245 4.851282 5.432365 4.028443 6.554708 2.177144 5.944402 8.396249 6.809784 1.103515 5.763683 9.208814 7.185598 8.140504 7.401067 6.492148 7.018607 4.511587 4.768979 4.284492 6.809489 7.490823 3.109308 2.538476 1.792938 1.788378 0.000000 5.833356 2.782530 3.850757 6.483317 5.055835 5.858587 3.068034 6.113358 6.909191 5.184094 4.119763 4.508120 5.202924 4.797606 5.633828 5.782561 6.038018 2.143955 4.953999 7.163819 5.887043 1.105210 4.842553 5.530739 8.479518 6.180438 4.463152 5.548922 5.214670 4.003560 6.716152 6.780186 5.865477 6.200211 7.024945 6.817616 5.038145 6.015303 0.000000 6.860571 3.319696 4.862461 6.763749 5.821966 7.463460 2.651488 7.007557 6.574347 6.825877 4.589294 5.408040 5.579479 6.013464 6.357926 7.178974 6.973920 2.148962 5.910518 7.100973 6.779730 1.099697 5.810507 7.241036 8.439454 7.963031 4.586725 6.335903 5.300991 5.355416 7.359098 8.110392 7.231873 7.359431 7.831195 7.781010 6.070701 6.627607 1.794826 0.000000 5.714530 2.524294 4.719021 6.007765 4.280155 6.532320 3.260392 7.027814 6.036312 6.428624 3.986570 4.867211 4.622094 5.087277 5.085855 6.364871 5.306580 2.160119 6.016962 6.514661 4.994021 1.101726 6.238773 6.536012 7.960832 7.148696 4.369570 5.892411 4.287773 4.282373 6.055397 7.208926 6.682388 5.774073 6.173473 5.992370 4.313265 4.828299 1.781383 1.809979 0.000000 6.769896 5.844403 3.326835 7.235375 8.055523 5.887473 5.234162 2.655362 8.493727 4.125733 5.562182 4.598594 6.982879 5.452268 7.525617 5.235152 9.042102 5.598723 2.145902 8.018206 9.756010 6.345920 1.099576 5.313894 8.481733 6.577867 5.413712 4.635420 7.734203 5.730644 8.417323 6.023279 4.264177 8.648013 9.832615 10.585474 9.149554 10.266577 5.867020 6.715115 7.269901 0.000000 6.284359 4.507557 2.547690 6.665227 7.056977 5.707788 3.724899 3.258760 7.640045 4.046303 4.592906 3.997177 6.117906 4.916581 6.767427 5.146455 8.139131 4.014560 2.157449 7.394344 8.661387 4.614456 1.101988 5.138330 8.140754 6.330228 4.459549 4.408433 6.689930 4.914792 7.768887 6.100159 4.439083 7.905976 9.002346 9.558906 7.982264 9.059566 4.154644 4.923631 5.591693 1.809104 0.000000 5.980727 5.118742 2.742959 7.091166 7.081724 4.542420 5.077974 3.063048 8.501401 2.532287 5.145956 4.095146 6.529207 4.525901 6.795479 4.250810 7.905469 5.032787 2.124154 8.073625 8.470694 5.496422 1.105386 3.749740 8.769360 4.907363 5.332871 4.478746 7.272442 4.549694 7.767495 5.209817 3.431466 7.441338 8.799960 9.227434 7.768258 9.067735 4.795341 6.030866 6.306934 1.800858 1.787683 0.000000 4.977514 6.212980 6.501542 2.538321 5.899053 7.964934 6.916761 6.386952 3.265257 9.015077 4.868521 5.236976 3.999722 5.831903 4.593911 6.616638 6.793091 7.073030 6.926210 2.162622 8.123837 8.438328 8.362004 9.010122 1.101663 10.295445 4.721518 4.569559 4.385842 6.642574 4.147393 6.264073 6.873452 7.022963 6.484219 8.888367 8.567968 8.131720 8.956727 9.099479 8.469366 8.783346 8.569553 8.989769 0.000000 5.508895 5.873716 5.903905 2.794642 6.439487 8.193066 5.977711 5.647123 3.070947 8.784713 4.505569 4.927749 4.153843 5.946404 5.190124 6.763340 7.584022 6.424939 6.161502 2.147937 8.817041 7.892358 7.477051 9.023323 1.105252 10.418442 3.980184 4.212193 4.526818 6.737668 5.103525 6.635837 6.773384 7.806094 7.500157 9.706027 9.071196 8.807046 8.437482 8.406833 8.126352 7.785124 7.588893 8.267111 1.779377 0.000000 6.240536 6.557752 7.210415 3.325836 6.669522 9.274945 6.810614 7.292458 2.652680 10.102968 5.364451 6.106538 4.594831 6.946112 5.565093 7.933007 7.734137 7.150136 7.689045 2.147196 8.886139 8.510126 8.999116 10.209207 1.099653 11.514053 4.927809 5.572992 4.610438 7.614646 5.237923 7.751101 8.128987 8.155255 7.451156 9.738490 9.302317 8.691790 9.203075 8.987891 8.554466 9.404181 9.011022 9.748826 1.809629 1.792484 0.000000 5.420490 6.117815 5.559404 8.159962 5.803233 2.708478 7.778929 6.783421 9.870374 3.138541 6.616709 5.761585 7.128876 4.575607 6.270628 4.103764 5.526225 6.831782 6.149538 9.481229 5.574024 6.604107 6.300055 2.154960 10.473717 1.104412 7.561179 6.508552 7.741723 3.934121 7.041885 4.751087 4.536977 4.721019 6.485530 5.724851 4.825897 6.553254 5.771186 7.543508 6.566184 7.160996 6.650631 5.435483 10.326260 10.517834 11.476388 0.000000 5.776274 7.203727 6.118873 8.636635 6.751595 2.601073 8.816319 6.748843 10.604329 3.215474 7.386182 6.254886 7.853107 5.031423 6.912935 4.036731 6.398525 8.003687 6.390035 10.024386 6.741613 8.013296 6.616523 2.159075 10.812273 1.102834 8.299374 6.751477 8.630140 4.754335 7.545722 4.409815 4.342668 5.411943 7.202865 6.799581 6.183333 7.790516 7.200142 8.969756 8.066817 7.293097 7.219937 5.723025 10.527024 10.787660 11.866700 1.777542 0.000000 6.471824 6.985875 5.779808 9.060301 7.222458 3.332928 8.252558 6.600263 10.835024 2.630414 7.389157 6.319447 8.155418 5.390351 7.485648 4.598909 7.134431 7.489104 5.986136 10.376458 7.293458 7.313838 5.814540 2.149886 11.258167 1.099308 8.191830 6.948657 8.863502 4.938885 8.303929 5.302842 4.621276 6.304283 8.086830 7.507633 6.513899 8.241459 6.354674 8.141660 7.517852 6.489121 6.287757 4.788670 11.138958 11.134816 12.301912 1.799099 1.805294 0.000000 C16H24O10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.1651999999998 AuxInfo=1/0/N:21,26,23,22,25,17,16,24,19,18,20,14,12,11,13,15,10,8,7,9,5,6,3,2,4,1/CRV:8.3,9.3,10.3,11.3,17.1,18.1,19.1,20.1/rA:50OOOOOOO1O1O1O1CCCCCCCC3C3C3CCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s3s11;s4s11;s1s12;s1s5s13;s6s14;s5;s2s7;s3s8;s4s9;s17;s18;s19;s6s10;s20;s24;s11;s12;s13;s14;s15;s16;s16;s17;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2189130 0.1523665 0.1292499 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 106648 LenC2= 17908 LenP2D= 54080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 1.44D-03 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 296 296 297 297 297 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1374.09286819916 -1373.79783148757 0.295036711591 -1374.41946137834 -0.621629890771 -1374.59574292131 -0.176281542969 -1374.69405826548 -0.098315344172 -1374.70427603296 -0.010217767477 -1374.70466967646 -0.000393643504 -1374.70491440511 -0.000244728651 -1374.70492826198 -0.000013856864 -1374.70489551034 0.000032751632 -1374.70489747145 -0.000001961107 -1374.70489647488 0.000000996571 -1374.70489838813 -0.000001913247 -1374.70489853120 -0.000000143076 -1374.70489853449 -0.000000003284 -1374.70489853464 -0.000000000150 -1374.70489853478 -0.000000000139 -1374.70489853482 -0.000000000045 -1374.70489853 18 1.368619438869e+03 -8.526969394499e+03 3.131001546773e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 402653184 MDV= 402457547 LenX= 402457547 LenY= 402362242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652372 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 2.30D+02 4.21D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 1.82D+02 3.41D+00. 150 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 4.21D-01 4.95D-02. 150 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 1.63D-04 9.19D-04. 98 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 1.57D-08 7.79D-06. 6 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 1.07D-12 9.19D-08. 2 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 9.82D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 706 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.002 -2.023 208.892 -13.588 4.494 189.901 312.117 -2.629 349.677 -9.441 -0.076 339.434 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10636.100S 2018-04-20T19:48:52.000+02:00 -18.81843 -18.81216 -18.80890 -18.80757 -18.78378 -18.77747 -18.77446 -18.77021 -18.76443 -18.76395 -10.04338 -10.03976 -10.03398 -10.03363 -10.01099 -9.97993 -9.97881 -9.97404 -9.96838 -9.95926 -9.95034 -9.91667 -9.91563 -9.90884 -9.89928 -9.89347 -1.02107 -1.01536 -1.01361 -1.00620 -0.98165 -0.94512 -0.94022 -0.93875 -0.93198 -0.92314 -0.75772 -0.74092 -0.70856 -0.69746 -0.69392 -0.67931 -0.67551 -0.64715 -0.60868 -0.59195 -0.57318 -0.54699 -0.53020 -0.51635 -0.51581 -0.49485 -0.47871 -0.46872 -0.46026 -0.44975 -0.44776 -0.43907 -0.43324 -0.42998 -0.42529 -0.42423 -0.42128 -0.41653 -0.41193 -0.40687 -0.40303 -0.39920 -0.38774 -0.38641 -0.37726 -0.37195 -0.36982 -0.36491 -0.36052 -0.36001 -0.35368 -0.35209 -0.34579 -0.33975 -0.33737 -0.33197 -0.32740 -0.32475 -0.32155 -0.31240 -0.31067 -0.30613 -0.29402 -0.28058 -0.27820 -0.26741 -0.26002 -0.25434 -0.24253 -0.23860 -0.23569 -0.23220 -0.22885 -0.22777 -0.05833 -0.05466 -0.04906 -0.04526 0.00536 0.02740 0.04243 0.05409 0.07374 0.07852 0.08271 0.09352 0.09577 0.09956 0.09979 0.10311 0.11003 0.11165 0.11775 0.12295 0.12424 0.12913 0.13268 0.13526 0.13947 0.14446 0.14721 0.15143 0.15389 0.15771 0.16206 0.16342 0.16671 0.16825 0.16896 0.17183 0.17248 0.17711 0.17852 0.17951 0.18327 0.18553 0.18909 0.19403 0.19792 0.21091 0.21777 0.22180 0.23492 0.23624 0.24144 0.24357 0.24451 0.24873 0.25380 0.25602 0.26024 0.26243 0.26864 0.27268 0.27353 0.28099 0.28254 0.29061 0.29783 0.29882 0.30611 0.31641 0.31877 0.33731 0.34516 0.35410 0.35489 0.35707 0.36310 0.36826 0.37436 0.38073 0.38698 0.39562 0.40623 0.42034 0.43909 0.44389 0.44807 0.45005 0.46501 0.46658 0.47976 0.48268 0.49589 0.49831 0.50106 0.50673 0.51292 0.52476 0.53494 0.54484 0.55983 0.57746 0.58442 0.60483 0.61434 0.62934 0.64064 0.65180 0.65275 0.67288 0.69103 0.70126 0.71270 0.72141 0.73154 0.75091 0.75452 0.78233 0.80191 0.80606 0.82332 0.83830 0.84121 0.84828 0.85568 0.86019 0.87063 0.87900 0.88714 0.89604 0.90166 0.90750 0.91554 0.92482 0.93019 0.94455 0.95905 0.96277 0.97607 0.99165 1.00081 1.01330 1.02219 1.03709 1.04392 1.05639 1.06721 1.07392 1.07686 1.08006 1.08339 1.08924 1.09181 1.09966 1.10302 1.12316 1.13073 1.15890 1.16779 1.18406 1.19111 1.21308 1.21999 1.23315 1.24837 1.25198 1.27065 1.29051 1.31005 1.31929 1.33678 1.37198 1.41101 1.47174 1.62993 1.64225 1.65536 1.67245 1.69246 1.72046 1.73851 1.79536 1.81358 1.90058 22.35459 22.35757 22.37125 22.37994 22.40457 22.49737 22.53747 22.55848 22.59756 22.59898 22.60729 22.61029 22.61432 22.62506 22.64427 22.66051 41.48523 41.49893 41.50648 41.51334 41.51756 41.52232 41.53595 41.53631 41.54631 41.57322 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.254892 -0.263235 -0.269143 -0.276378 -0.259192 -0.248530 -0.239589 -0.250938 -0.229944 -0.252520 -0.144324 -0.091772 -0.082498 0.020252 -0.104707 -0.404456 -0.203073 0.335252 0.317133 0.301374 -0.681831 -0.765744 -0.780944 0.293453 -0.756764 -0.748242 0.305345 0.295944 0.291657 0.270936 0.231624 0.261634 0.267594 0.225116 0.193994 0.207311 0.226880 0.229530 0.252169 0.245029 0.253863 0.239748 0.250082 0.290307 0.252079 0.255594 0.248927 0.248041 0.252201 0.245647 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 O O O O O O O O O O C C C C C C C C C C C C C C C C -0.254892 -0.263235 -0.269143 -0.276378 -0.259192 -0.248530 -0.239589 -0.250938 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