Gaussian 09 GINC-KIMIK2026 CBGUSER 000259717 EM64L-G09RevD.01 16-Feb-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 384.2301999999998 0 1 AuxInfo=1/0/N:27,23,22,25,26,17,24,19,18,20,21,15,13,12,14,16,11,8,7,9,10,6,4,3,5,2,1/CRV:7.3,8.3,9.3,10.3,11.3,17.1,18.1,19.1,20.1,21.1/rA:49SOOOOOO1O1O1O1O1CCCCCCC3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s2s13;s1s2s14;s6s15;s3s7;s4s8;s5s9;s1s10;s18;s19;s6s11;s20;s21;s24;s12;s13;s14;s15;s16;s17;s17;s22;s22;s22;s23;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19216.inp" -scrdir="/scratch/" chk=000259717.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259717 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 32 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 31.9720718 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 12 12 12 13 13 14 14 15 15 16 17 17 18 19 20 21 22 22 22 23 23 23 24 25 25 25 26 26 26 27 27 27 16 21 15 16 12 18 13 19 14 20 17 24 18 19 20 21 24 13 14 28 15 29 16 30 17 31 32 33 34 22 23 25 26 35 36 37 38 39 40 27 41 42 43 44 45 46 47 48 49 1.8605 1.8198 1.459 1.3982 1.4583 1.3874 1.4475 1.3967 1.4528 1.3941 1.455 1.3851 1.2072 1.2051 1.2043 1.1945 1.2055 1.5422 1.5413 1.114 1.5413 1.1188 1.5339 1.1207 1.5289 1.1167 1.1204 1.1051 1.1123 1.4858 1.4818 1.4834 1.4807 1.1019 1.1019 1.1042 1.1002 1.1009 1.1101 1.4882 1.1038 1.1039 1.1023 1.1037 1.1025 1.1026 1.1016 1.1019 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 15 12 13 14 17 3 3 3 13 13 14 4 4 4 12 12 15 5 5 5 12 12 16 2 2 2 13 13 17 1 1 1 2 2 14 6 6 6 15 15 33 3 3 7 4 4 8 5 5 9 1 1 10 18 18 18 35 35 36 19 19 19 38 38 39 6 6 11 20 20 20 41 41 42 21 21 21 44 44 45 24 24 24 47 47 48 1 2 3 4 5 6 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 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 27 27 27 27 27 27 21 16 18 19 20 24 13 14 28 14 28 28 12 15 29 15 29 29 12 16 30 16 30 30 13 17 31 17 31 31 2 14 32 14 32 32 15 33 34 33 34 34 7 22 22 8 23 23 9 25 25 10 26 26 35 36 37 36 37 37 38 39 40 39 40 40 11 27 27 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 101.0666 117.6007 118.4922 117.226 118.2271 118.055 109.9665 102.265 109.8728 109.3964 111.6487 113.2878 109.3177 105.0122 109.7154 110.9112 109.2783 112.5004 106.3057 105.5231 109.6686 110.7853 111.5479 112.6346 108.1131 103.1057 108.9305 113.1639 111.5245 111.5372 108.8764 103.4484 111.5804 115.6594 103.0604 114.3441 106.0788 104.1676 110.6097 112.6766 111.9227 110.9893 121.9568 108.3442 129.697 120.6624 108.2777 131.0594 121.0213 107.9721 131.0066 120.1391 110.8571 128.9949 110.8038 110.7318 112.4312 107.4086 107.8829 107.373 111.5212 112.7928 109.1547 108.7727 107.6664 106.6967 121.9772 108.2719 129.7388 110.7015 112.619 110.9575 107.187 107.2245 107.9158 111.1899 112.2525 112.1298 107.0847 107.1049 106.7603 110.7439 110.4949 112.5272 107.1576 107.9807 107.7285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 16 16 16 16 16 15 15 15 18 18 18 12 12 19 19 19 13 13 20 20 20 14 14 24 24 24 17 17 3 3 3 14 14 14 28 28 28 3 3 3 13 13 13 28 28 28 4 4 4 12 12 12 29 29 29 5 5 5 12 12 12 30 30 30 2 2 2 13 13 13 31 31 31 3 3 3 7 7 7 4 4 4 8 8 8 5 5 5 9 9 9 1 1 1 10 10 10 6 6 6 11 11 11 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 12 12 12 12 12 12 12 12 12 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 24 24 16 16 16 21 21 15 15 15 16 16 16 12 12 12 18 18 13 13 13 19 19 14 14 14 20 20 17 17 17 24 24 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 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 2 14 32 10 26 13 17 31 1 14 32 13 14 28 7 22 12 15 29 8 23 12 16 30 9 25 15 33 34 11 27 4 15 29 4 15 29 4 15 29 5 16 30 5 16 30 5 16 30 2 17 31 2 17 31 2 17 31 1 2 32 1 2 32 1 2 32 6 33 34 6 33 34 6 33 34 35 36 37 35 36 37 38 39 40 38 39 40 41 42 43 41 42 43 44 45 46 44 45 46 47 48 49 47 48 49 102.7757 -133.6996 -10.3073 6.6612 -174.3338 54.0329 174.1054 -67.3187 66.4047 -49.5037 -175.0175 -94.2354 149.624 29.0412 -1.7057 178.7486 78.855 -162.0941 -40.9637 11.2524 -168.5103 107.2344 -135.0561 -13.492 1.0182 -178.9445 -121.7353 119.1492 -0.1667 -4.5842 176.568 61.9212 -53.4048 -177.9915 173.4848 58.1588 -66.4279 -60.3089 -175.6349 59.7784 -179.2286 66.6112 -59.7205 64.2191 -49.9411 -176.2728 -61.045 -175.2053 58.4631 -175.8075 70.6492 -56.076 -57.831 -171.3743 61.9005 64.909 -48.6344 -175.3595 172.2308 -68.8276 50.6786 -73.1173 45.8243 165.3306 52.6079 171.5495 -68.9443 105.5288 -141.1118 -15.1941 -137.9321 -24.5727 101.345 -11.2137 102.1457 -131.9366 128.8146 -112.1062 8.0028 -50.6844 68.3948 -171.4963 -154.6175 -31.8698 86.5461 25.6531 148.4008 -93.1833 110.5535 -9.4239 -130.5178 -69.4041 170.6184 49.5245 -179.0465 -59.1084 61.0733 -0.1537 119.7844 -120.0339 124.5553 -116.868 3.5942 -54.1737 64.403 -175.1348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 294 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 49 49 49 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= 22155 NPrTT= 112260 LenC2= 18768 LenP2D= 56182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.45D-03 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00063 0.00079 0.00245 0.00408 0.00570 0.00606 0.00657 0.00853 0.00965 0.01003 0.01179 0.01303 0.01456 0.01653 0.01922 0.02007 0.02077 0.02936 0.02980 0.03504 0.03895 0.03966 0.04081 0.04245 0.04315 0.04452 0.04565 0.04792 0.05057 0.05283 0.05488 0.05675 0.05801 0.06084 0.06358 0.06846 0.07170 0.07362 0.07403 0.07425 0.07449 0.07576 0.07628 0.07664 0.07690 0.07757 0.07854 0.08090 0.08414 0.09153 0.10266 0.10903 0.11400 0.13375 0.14815 0.15592 0.15817 0.15962 0.15992 0.15997 0.16002 0.16005 0.16018 0.16062 0.16087 0.16394 0.16448 0.16494 0.16569 0.16641 0.17453 0.17682 0.18756 0.19476 0.19829 0.21692 0.22646 0.24059 0.24417 0.24756 0.24925 0.24941 0.25011 0.25013 0.25059 0.25098 0.25266 0.25595 0.25896 0.26314 0.27110 0.27409 0.27670 0.28521 0.29032 0.30554 0.30767 0.31505 0.31632 0.31737 0.31994 0.32343 0.32524 0.32561 0.32960 0.33147 0.33229 0.33256 0.33264 0.33347 0.33386 0.33419 0.33453 0.33471 0.33481 0.33494 0.33506 0.33524 0.33585 0.33640 0.33765 0.33879 0.34078 0.34340 0.34470 0.36517 0.37205 0.38383 0.38784 0.39983 0.43927 0.46402 0.46780 0.48068 0.49638 0.88771 1.01480 1.01709 1.02189 1.04443 RFO step: Lambda=-5.11314329D-08. 1 2 3 0.00105125 0.00000108 0.00000000 0.00000101 0.00000002 0.00000002 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 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 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 3.64545 3.54929 2.80973 2.72278 2.80829 2.66538 2.79720 2.68029 2.82356 2.67480 2.80859 2.64772 2.35838 2.35825 2.35881 2.35772 2.36521 2.91246 2.91613 2.08542 2.91290 2.09098 2.90310 2.08557 2.87054 2.09278 2.08663 2.08532 2.08691 2.85364 2.84503 2.85076 2.86271 2.07808 2.08877 2.08151 2.07875 2.08101 2.08992 2.85778 2.08921 2.08115 2.07841 2.08311 2.08290 2.09090 2.07997 2.08913 2.07986 1.69445 2.00667 2.05179 2.01227 2.02162 2.01403 1.91323 1.84499 1.90423 1.92817 1.93651 1.93436 1.91240 1.88840 1.91698 1.93159 1.88551 1.92908 1.86272 1.84108 1.90707 1.98255 1.91662 1.94913 1.87200 1.86080 1.90707 1.96311 1.92682 1.93126 1.96156 1.91995 1.81226 1.98074 1.83962 1.94106 1.86841 1.90423 1.90871 1.93615 1.93874 1.90689 2.15076 1.91648 2.21590 2.13245 1.92740 2.22306 2.13847 1.92131 2.22324 2.14704 1.95609 2.18001 1.91456 1.90840 1.93238 1.89956 1.93070 1.87752 1.91979 1.94287 1.88198 1.93197 1.89844 1.88728 2.14194 1.93206 2.20896 1.90550 1.93591 1.91491 1.87952 1.89600 1.93110 1.91629 1.95315 1.89718 1.92457 1.88655 1.88442 1.91399 1.90495 1.93964 1.88688 1.93172 1.88551 1.67116 -2.38679 -0.30819 0.13335 -2.99878 1.05782 -3.11881 -1.03107 1.27379 -0.91874 -3.04692 -1.67838 2.52643 0.44543 -0.00497 3.12635 1.43709 -2.73864 -0.63151 0.11026 -3.00819 1.56706 -2.60210 -0.50438 0.03028 -3.09293 -3.12606 1.06073 -1.02407 -0.03292 3.08765 1.01885 -1.06220 3.10686 3.04520 0.96416 -1.14997 -1.08547 3.11666 1.00254 -2.99064 1.27119 -0.92543 1.22409 -0.79726 -2.99389 -0.92966 -2.95102 1.13554 3.12074 1.08028 -1.08624 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0.00006 -0.00003 -0.00002 0.00005 -0.00004 -0.00001 0.00007 -0.00003 -0.00005 -0.00006 0.00014 -0.00014 -0.00015 0.00005 -0.00002 -0.00002 0.00018 0.00004 0.00001 0.00016 0.00002 -0.00001 0.00014 0.00012 0.00008 0.00024 -0.00030 -0.00027 -0.00013 -0.00051 -0.00047 -0.00033 -0.00193 -0.00207 -0.00207 -0.00255 -0.00269 -0.00269 -0.00055 -0.00054 -0.00041 -0.00064 -0.00063 -0.00050 0.00190 0.00180 0.00203 0.00168 0.00158 0.00181 0.00112 0.00133 0.00126 0.00136 0.00157 0.00150 0.00020 -0.00014 0.00005 -0.00014 0.00002 0.00000 0.00000 0.00001 0.00004 -0.00003 0.00002 0.00002 0.00000 0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00002 0.00002 0.00002 0.00001 0.00003 0.00005 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00004 -0.00001 -0.00003 0.00001 -0.00004 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00003 -0.00008 0.00002 0.00001 0.00004 -0.00003 -0.00006 -0.00008 0.00008 0.00010 -0.00002 -0.00003 -0.00001 0.00004 -0.00002 0.00004 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00000 -0.00004 0.00004 -0.00006 0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00005 0.00005 -0.00001 -0.00004 -0.00002 0.00007 -0.00002 0.00006 -0.00006 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00020 0.00023 0.00014 0.00003 0.00012 -0.00007 -0.00004 -0.00002 0.00005 0.00009 0.00000 -0.00003 -0.00003 0.00000 -0.00005 -0.00003 -0.00011 -0.00006 -0.00011 -0.00002 0.00017 0.00005 0.00005 0.00001 0.00027 0.00029 -0.00030 -0.00026 -0.00026 -0.00014 -0.00016 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00009 0.00012 0.00011 0.00004 0.00008 0.00007 0.00007 0.00010 0.00009 -0.00004 -0.00007 -0.00014 0.00000 -0.00003 -0.00010 -0.00001 -0.00004 -0.00011 -0.00006 -0.00008 0.00009 -0.00006 -0.00009 0.00008 -0.00003 -0.00006 0.00011 -0.00010 -0.00014 -0.00015 -0.00010 -0.00013 -0.00014 -0.00004 -0.00008 -0.00009 -0.00049 -0.00058 -0.00057 -0.00047 -0.00056 -0.00056 -0.00043 -0.00045 -0.00045 -0.00023 -0.00025 -0.00025 -0.00001 0.00004 -0.00007 0.00002 0.00007 -0.00004 0.00069 0.00076 0.00076 0.00078 0.00085 0.00085 0.00068 0.00070 0.00066 0.00065 0.00067 0.00063 0.00044 -0.00050 0.00017 -0.00035 0.00008 -0.00001 -0.00005 0.00002 0.00003 -0.00012 0.00012 0.00006 0.00000 -0.00001 0.00002 0.00010 -0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00005 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00004 -0.00002 0.00001 0.00006 -0.00004 -0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00004 0.00006 -0.00008 0.00001 0.00000 0.00001 0.00000 -0.00009 0.00001 -0.00004 0.00003 0.00012 -0.00003 0.00000 -0.00005 -0.00013 0.00002 0.00006 0.00009 -0.00003 -0.00017 -0.00020 0.00019 0.00018 0.00002 -0.00004 -0.00006 -0.00003 0.00005 -0.00002 0.00010 0.00000 0.00003 -0.00003 -0.00001 -0.00003 0.00005 0.00002 0.00002 -0.00003 0.00009 0.00013 -0.00022 -0.00003 0.00004 0.00002 -0.00005 -0.00007 0.00009 -0.00005 -0.00005 0.00009 -0.00008 0.00012 -0.00002 0.00001 -0.00010 0.00009 -0.00001 -0.00003 0.00002 -0.00003 0.00005 -0.00001 -0.00009 0.00014 -0.00001 -0.00005 -0.00012 0.00012 0.00002 0.00006 -0.00009 0.00015 -0.00005 -0.00008 -0.00012 -0.00003 -0.00020 0.00008 -0.00005 -0.00018 -0.00018 -0.00017 0.00019 0.00030 0.00004 0.00012 0.00016 0.00012 0.00021 0.00003 0.00003 0.00002 -0.00002 0.00017 -0.00022 0.00120 0.00119 0.00114 0.00012 0.00007 -0.00102 -0.00102 -0.00108 -0.00014 0.00006 0.00002 0.00007 0.00007 0.00000 0.00005 0.00005 0.00004 0.00010 0.00009 0.00007 0.00011 0.00003 0.00011 0.00014 0.00006 0.00007 0.00011 0.00003 -0.00005 0.00000 -0.00017 -0.00002 0.00002 -0.00015 -0.00001 0.00003 -0.00014 -0.00011 -0.00014 0.00023 -0.00020 -0.00024 0.00013 -0.00005 -0.00008 0.00029 -0.00006 -0.00013 0.00001 -0.00008 -0.00015 0.00000 0.00008 0.00001 0.00015 -0.00079 -0.00085 -0.00070 -0.00098 -0.00104 -0.00088 -0.00236 -0.00253 -0.00252 -0.00277 -0.00294 -0.00294 -0.00055 -0.00050 -0.00048 -0.00062 -0.00056 -0.00054 0.00259 0.00256 0.00279 0.00246 0.00243 0.00266 0.00180 0.00203 0.00192 0.00201 0.00224 0.00212 3.64589 3.54879 2.80991 2.72243 2.80837 2.66536 2.79715 2.68030 2.82360 2.67468 2.80870 2.64778 2.35838 2.35824 2.35883 2.35782 2.36518 2.91248 2.91611 2.08541 2.91289 2.09098 2.90310 2.08557 2.87053 2.09276 2.08665 2.08530 2.08691 2.85365 2.84502 2.85077 2.86276 2.07810 2.08876 2.08150 2.07874 2.08105 2.08990 2.85779 2.08921 2.08116 2.07839 2.08313 2.08289 2.09089 2.07995 2.08911 2.07989 1.69448 2.00672 2.05177 2.01228 2.02168 2.01399 1.91322 1.84500 1.90420 1.92813 1.93653 1.93439 1.91246 1.88832 1.91699 1.93160 1.88552 1.92908 1.86263 1.84109 1.90703 1.98258 1.91673 1.94910 1.87199 1.86075 1.90694 1.96313 1.92688 1.93134 1.96153 1.91978 1.81206 1.98093 1.83980 1.94107 1.86837 1.90417 1.90868 1.93619 1.93872 1.90699 2.15076 1.91651 2.21587 2.13245 1.92737 2.22311 2.13849 1.92132 2.22320 2.14712 1.95622 2.17980 1.91452 1.90844 1.93240 1.89950 1.93063 1.87761 1.91974 1.94282 1.88207 1.93189 1.89856 1.88726 2.14196 1.93196 2.20905 1.90549 1.93588 1.91493 1.87949 1.89605 1.93109 1.91620 1.95329 1.89718 1.92452 1.88644 1.88454 1.91400 1.90501 1.93955 1.88703 1.93167 1.88544 1.67104 -2.38682 -0.30840 0.13342 -2.99882 1.05764 -3.11899 -1.03124 1.27398 -0.91844 -3.04688 -1.67826 2.52659 0.44555 -0.00476 3.12638 1.43712 -2.73861 -0.63153 0.11043 -3.00842 1.56826 -2.60092 -0.50324 0.03041 -3.09286 -3.12708 1.05971 -1.02514 -0.03306 3.08771 1.01886 -1.06213 3.10693 3.04520 0.96421 -1.14992 -1.08544 3.11676 1.00263 -2.99056 1.27130 -0.92540 1.22420 -0.79712 -2.99382 -0.92959 -2.95091 1.13558 3.12069 1.08028 -1.08641 -1.06699 -3.10740 1.00909 1.02115 -1.01927 3.09723 2.80325 -1.26543 0.80562 -1.44596 0.76854 2.83959 0.73346 2.94796 -1.26417 1.37950 -2.82790 -0.70319 -2.85658 -0.78079 1.34392 -0.69236 1.38342 -2.77505 2.83314 -1.36823 0.69756 -0.31940 1.76242 -2.45498 -2.75330 -0.60548 1.46194 0.41252 2.56034 -1.65542 1.40507 -0.66330 -2.80206 -1.71708 2.49774 0.35898 -2.62179 -0.47868 1.60120 0.52936 2.67246 -1.53084 2.64637 -1.57256 0.50505 -0.51704 1.54722 -2.65836 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000010 0.005656 0.001051 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.236311e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 12 12 12 13 13 14 14 15 15 16 17 17 18 19 20 21 22 22 22 23 23 23 24 25 25 25 26 26 26 27 27 27 16 21 15 16 12 18 13 19 14 20 17 24 18 19 20 21 24 13 14 28 15 29 16 30 17 31 32 33 34 22 23 25 26 35 36 37 38 39 40 27 41 42 43 44 45 46 47 48 49 1.9291 1.8782 1.4868 1.4408 1.4861 1.4105 1.4802 1.4183 1.4942 1.4154 1.4862 1.4011 1.248 1.2479 1.2482 1.2476 1.2516 1.5412 1.5431 1.1036 1.5414 1.1065 1.5363 1.1036 1.519 1.1075 1.1042 1.1035 1.1043 1.5101 1.5055 1.5086 1.5149 1.0997 1.1053 1.1015 1.1 1.1012 1.1059 1.5123 1.1056 1.1013 1.0998 1.1023 1.1022 1.1065 1.1007 1.1055 1.1006 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 15 12 13 14 17 3 3 3 13 13 14 4 4 4 12 12 15 5 5 5 12 12 16 2 2 2 13 13 17 1 1 1 2 2 14 6 6 6 15 15 33 3 3 7 4 4 8 5 5 9 1 1 10 18 18 18 35 35 36 19 19 19 38 38 39 6 6 11 20 20 20 41 41 42 21 21 21 44 44 45 24 24 24 47 47 48 1 2 3 4 5 6 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 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 27 27 27 27 27 27 21 16 18 19 20 24 13 14 28 14 28 28 12 15 29 15 29 29 12 16 30 16 30 30 13 17 31 17 31 31 2 14 32 14 32 32 15 33 34 33 34 34 7 22 22 8 23 23 9 25 25 10 26 26 35 36 37 36 37 37 38 39 40 39 40 40 11 27 27 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 97.085 114.974 117.5587 115.2945 115.8301 115.3955 109.6201 105.7104 109.1041 110.4759 110.9536 110.8304 109.5725 108.1971 109.8349 110.6722 108.0318 110.5283 106.7262 105.4864 109.2673 113.5915 109.814 111.677 107.2574 106.616 109.2668 112.4776 110.3988 110.6529 112.3893 110.0052 103.8348 113.4882 105.4024 111.2143 107.0521 109.1046 109.3612 110.933 111.0815 109.257 123.2293 109.806 126.9617 122.1807 110.432 127.372 122.5255 110.0827 127.3821 123.0162 112.0758 124.9056 109.696 109.3432 110.7172 108.8365 110.6209 107.574 109.9959 111.3182 107.8297 110.6937 108.7727 108.1332 122.7243 110.699 126.5642 109.1769 110.9196 109.7161 107.6886 108.6325 110.6441 109.7954 111.9074 108.7007 110.2698 108.0916 107.9695 109.6633 109.1458 111.1333 108.1101 110.6792 108.032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 16 16 16 16 16 15 15 15 18 18 18 12 12 19 19 19 13 13 20 20 20 14 14 24 24 24 17 17 3 3 3 14 14 14 28 28 28 3 3 3 13 13 13 28 28 28 4 4 4 12 12 12 29 29 29 5 5 5 12 12 12 30 30 30 2 2 2 13 13 13 31 31 31 3 3 3 7 7 7 4 4 4 8 8 8 5 5 5 9 9 9 1 1 1 10 10 10 6 6 6 11 11 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 12 12 12 12 12 12 12 12 12 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 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 24 24 24 24 24 16 16 16 21 21 15 15 15 16 16 16 12 12 12 18 18 13 13 13 19 19 14 14 14 20 20 17 17 17 24 24 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 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 2 14 32 10 26 13 17 31 1 14 32 13 14 28 7 22 12 15 29 8 23 12 16 30 9 25 15 33 34 11 27 4 15 29 4 15 29 4 15 29 5 16 30 5 16 30 5 16 30 2 17 31 2 17 31 2 17 31 1 2 32 1 2 32 1 2 32 6 33 34 6 33 34 6 33 34 35 36 37 35 36 37 38 39 40 38 39 40 41 42 43 41 42 43 44 45 46 44 45 46 47 48 49 47 48 95.7502 -136.7532 -17.6582 7.6401 -171.8173 60.6085 -178.6947 -59.0761 72.9827 -52.64 -174.5757 -96.1641 144.754 25.5212 -0.2845 179.1267 82.3392 -156.9122 -36.1827 6.3174 -172.3568 89.7859 -149.0896 -28.8987 1.735 -177.2116 -179.1102 60.7754 -58.6746 -1.8859 176.9093 58.3758 -60.8595 178.0099 174.4774 55.2421 -65.8885 -62.193 178.5717 57.4412 -171.3508 72.834 -53.0234 70.1354 -45.6798 -171.5372 -53.2656 -169.0808 65.0618 178.8054 61.8956 -62.2369 -61.1327 -178.0426 57.8249 58.5083 -58.4015 177.466 160.6206 -72.4957 46.1456 -82.836 44.0477 162.689 42.0269 168.9106 -72.4481 79.0426 -162.0193 -40.2903 -163.6659 -44.7277 77.0013 -39.6741 79.2641 -159.007 162.3724 -78.3453 40.007 -18.244 101.0383 -140.6095 -157.6171 -34.5468 83.9077 23.7948 146.8651 -94.6804 80.5362 -37.9756 -160.5188 -98.3461 143.1422 20.5989 -150.366 -27.5732 91.5822 30.1888 152.9816 -87.8629 151.5224 -90.2174 28.8276 -29.7396 88.5207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 384.2301999999998 AuxInfo=1/0/N:27,23,22,25,26,17,24,19,18,20,21,15,13,12,14,16,11,8,7,9,10,6,4,3,5,2,1/CRV:7.3,8.3,9.3,10.3,11.3,17.1,18.1,19.1,20.1,21.1/rA:49SOOOOOO1O1O1O1O1CCCCCCC3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s2s13;s1s2s14;s6s15;s3s7;s4s8;s5s9;s1s10;s18;s19;s6s11;s20;s21;s24;s12;s13;s14;s15;s16;s17;s17;s22;s22;s22;s23;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.664517 0.000000 2.557961 3.337967 0.000000 4.707926 3.655224 2.885789 0.000000 3.975009 2.943557 3.612697 4.233814 0.000000 4.793693 3.187125 4.912584 3.760889 5.777307 0.000000 4.794782 5.294763 2.270476 3.013081 4.984333 6.194983 0.000000 6.276444 5.029704 4.233686 2.262633 4.268355 5.665396 3.660951 0.000000 4.995688 4.965159 4.503253 5.828128 2.263640 7.881948 5.450916 5.454040 0.000000 2.630851 3.650362 5.052668 6.878946 4.821769 6.065050 7.303692 8.223655 5.673325 0.000000 5.763505 3.824293 6.579525 5.678918 6.467122 2.267223 8.169796 7.247854 8.655065 6.053693 0.000000 3.186557 2.889573 1.458341 2.439413 2.396559 4.859063 2.734359 3.231575 3.614984 5.243828 6.326454 0.000000 3.793028 2.429466 2.457881 1.447524 2.890370 3.653301 3.469226 2.694710 4.712507 5.689278 5.178957 1.542217 0.000000 2.672402 2.482907 2.336114 3.787055 1.452752 5.302426 4.086816 4.429829 2.713224 4.086481 6.287348 1.541320 2.516534 0.000000 3.179625 1.458980 2.882423 2.372042 3.532937 2.384769 4.446070 4.123696 5.538377 4.859639 3.837753 2.539820 1.541261 2.959697 0.000000 1.860541 1.398155 2.864062 4.179675 2.378215 4.451334 5.001456 5.339289 3.954663 2.892080 5.129201 2.531066 2.869856 1.533854 2.444103 0.000000 4.514464 2.340491 4.362307 2.994453 4.533909 1.455049 5.650387 4.572602 6.714024 5.781990 2.721981 3.912638 2.562629 4.306395 1.528942 3.666430 0.000000 3.728501 4.630218 1.387356 3.122014 4.755950 5.651029 1.207220 4.327420 5.348847 6.302467 7.563079 2.445780 3.294599 3.593696 3.906340 4.251277 5.244869 0.000000 5.883704 4.828376 3.759396 1.396651 4.707587 4.987352 3.091051 1.205078 6.022449 8.044237 6.826968 3.115197 2.428129 4.522543 3.668205 5.237202 4.131024 3.684463 0.000000 4.966660 4.305284 4.511809 5.312908 1.394058 7.166415 5.573507 4.885314 1.204275 5.579001 7.803516 3.354097 4.099999 2.443278 4.904805 3.553315 5.900624 5.491200 5.529029 0.000000 1.819782 3.615525 4.360459 6.410943 4.999670 5.741254 6.579966 7.942111 5.835483 1.194519 6.108497 4.859465 5.384880 3.960265 4.545094 2.841305 5.611059 5.492787 7.618189 5.842218 0.000000 3.822949 5.335976 2.330183 4.263700 5.908810 6.067971 2.440534 5.740538 6.418722 6.388492 7.985025 3.708329 4.474291 4.583568 4.683536 4.917989 5.985213 1.485771 4.969885 6.667300 5.385619 0.000000 6.757937 5.987919 4.509780 2.333305 6.116929 5.572500 3.274346 2.448173 7.294323 9.103546 7.611714 4.260637 3.681636 5.763729 4.680083 6.417846 5.038041 4.011167 1.481754 6.914044 8.537918 5.049635 0.000000 5.411091 3.799351 6.036392 5.115433 6.576429 1.385076 7.503669 6.929669 8.718729 6.140472 1.205536 5.989188 4.846202 6.175727 3.455734 5.079704 2.435431 6.874455 6.327967 7.960242 5.958330 7.176789 6.937812 0.000000 6.211826 5.042450 5.771311 6.002551 2.328062 7.712757 6.688626 5.207224 2.448447 6.562358 8.099958 4.463765 4.832625 3.699533 5.644483 4.587288 6.336741 6.732157 6.054182 1.483363 6.986254 7.989872 7.492930 8.421586 0.000000 2.724517 4.868069 5.089907 7.294565 6.367420 6.470933 7.152689 8.991426 7.041144 2.417746 6.926863 5.895710 6.460506 5.201235 5.570317 4.193977 6.609248 5.980204 8.532128 7.176470 1.480746 5.495633 9.275205 6.623826 8.391036 0.000000 6.026519 4.955763 6.724587 5.964595 7.815959 2.329298 8.096502 7.959950 9.869993 6.817751 2.441690 6.949873 5.908031 7.229559 4.511132 6.101576 3.701322 7.395862 7.198054 9.206671 6.471807 7.427816 7.566375 1.488182 9.780055 6.827056 0.000000 4.166616 3.931090 2.114773 2.729789 2.705551 5.769381 2.384273 2.760545 3.395005 6.183019 7.292201 1.114002 2.210667 2.230320 3.519134 3.522621 4.759718 2.568061 2.881147 3.266614 5.818841 3.997853 3.996241 6.959513 4.317527 6.821931 7.928315 0.000000 4.581897 2.765253 3.419568 2.107067 2.578236 4.119538 4.242565 2.398788 4.532096 6.125055 5.311853 2.183919 1.118809 2.806097 2.224190 3.271086 2.780861 4.251385 2.597522 3.701685 6.018682 5.521888 4.028007 5.196854 4.118989 7.225342 6.421815 2.545768 0.000000 2.796559 3.441646 2.596005 4.634655 2.112428 6.277145 4.220176 5.157965 2.256693 4.080711 7.263395 2.213685 3.507917 1.120678 3.966283 2.220747 5.374766 3.688288 5.270787 2.509590 3.908894 4.530091 6.417340 7.126631 3.958602 5.032807 8.093366 2.597281 3.842856 0.000000 2.789015 2.105379 2.573374 2.612001 4.285458 2.380957 4.185097 4.688889 6.061705 4.805971 4.133506 2.828749 2.210273 3.376574 1.116654 2.781663 2.199567 3.446307 4.002521 5.608914 4.238155 3.918038 4.738649 3.476445 6.519797 5.015101 4.196961 3.832279 3.154058 4.194016 0.000000 2.500043 1.979400 3.934934 5.199936 2.622257 5.080307 6.060262 6.191293 4.029241 2.321469 5.292427 3.525538 3.826855 2.241583 3.330261 1.120367 4.295637 5.318546 6.210302 3.590529 2.736466 5.931004 7.454828 5.464830 4.468331 4.211162 6.534211 4.417151 4.007905 2.691359 3.748343 0.000000 5.367009 3.246411 4.731156 2.654454 4.910498 2.031109 5.594117 3.986733 7.053612 6.808716 3.414227 4.159966 2.641894 4.821665 2.204893 4.477374 1.105052 5.411899 3.537206 6.201570 6.611475 6.277455 4.360169 3.093180 6.516291 7.600324 4.245463 4.806895 2.680226 5.906692 2.856033 5.168873 0.000000 4.836840 2.330181 5.053455 3.899286 4.469429 2.119845 6.507885 5.154010 6.720339 5.600544 2.260658 4.438794 3.186369 4.494858 2.201076 3.707398 1.112292 6.085245 4.927054 5.799467 5.658400 6.857516 5.967698 2.504570 6.055833 6.774251 3.963774 5.291136 3.104282 5.575605 3.019636 4.057538 1.827259 0.000000 4.596803 6.298681 3.138300 5.151474 6.547853 7.168826 2.779273 6.365634 6.711926 7.051223 9.075644 4.435208 5.376715 5.243985 5.718103 5.734288 7.051734 2.141154 5.670663 7.128742 6.039238 1.101870 5.652815 8.275528 8.494097 6.032692 8.501708 4.522911 6.367569 4.990470 4.999365 6.694670 7.314186 7.908289 0.000000 4.442756 5.710588 3.027375 4.283767 6.628693 5.837313 2.868108 5.947048 7.356882 7.014941 7.880951 4.330418 4.771884 5.347496 4.852435 5.535187 5.962902 2.140266 5.006480 7.497578 5.977667 1.101884 4.823892 6.953073 8.750481 5.992336 7.034274 4.658006 5.853796 5.451673 3.973075 6.582082 6.173290 6.929788 1.776166 0.000000 3.026352 4.941676 2.367913 4.678702 5.786063 5.869343 3.309444 6.315040 6.343272 5.488826 7.596162 3.824492 4.613292 4.366493 4.526477 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8.305429 9.546740 10.178420 9.626811 11.171620 7.608661 7.455141 6.070385 1.786092 0.000000 5.895479 5.081020 6.885460 6.325998 8.048402 2.488967 8.539861 8.361930 10.020233 6.647727 3.307818 7.099415 6.139662 7.287717 4.702342 6.126305 3.961088 7.729764 7.601994 9.440861 6.225273 7.791598 8.114214 2.167604 10.234714 6.451369 1.100616 8.110183 6.668356 8.045282 4.379043 6.608034 4.341936 4.500118 8.777084 7.030924 7.815577 8.952423 7.413987 8.608674 10.278822 9.912825 11.276158 7.340317 6.782763 5.647112 1.810641 1.785163 0.000000 0.1589341 0.1430434 0.1064638 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= 304 305 305 306 307 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 22155 NPrTT= 112260 LenC2= 18451 LenP2D= 54821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.50D-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= 301 302 302 303 303 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1770.80232374758 -1770.43189582839 0.370427919196 -1771.20595548269 -0.774059654304 -1771.35468408828 -0.148728605588 -1771.44690398539 -0.092219897115 -1771.45655757823 -0.009653592840 -1771.45776598522 -0.001208406983 -1771.45792327429 -0.000157289073 -1771.45793411678 -0.000010842491 -1771.45802729109 -0.000093174312 -1771.45802689208 0.000000399009 -1771.45802789343 -0.000001001343 -1771.45803142706 -0.000003533638 -1771.45803153362 -0.000000106558 -1771.45803154032 -0.000000006694 -1771.45803154085 -0.000000000538 -1771.45803154094 -0.000000000087 -1771.45803154085 0.000000000091 -1771.45803154 18 1.766216570299e+03 -1.015918837161e+04 3.624844334758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 939524096 MDV= 939311179 LenX= 939311179 LenY= 939207054 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. 3.78074208e-01 -1.88457463e-01 -1.80837584e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 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 0.006575716 -0.020771424 -0.026372103 0.012769467 0.016576692 0.016011757 0.001336069 0.005377429 -0.001690346 0.013649948 -0.004207310 -0.015758080 0.010601148 0.016389838 0.005896517 -0.002817007 -0.000256945 -0.016487118 -0.049806470 0.039856770 -0.015559610 -0.046677978 0.014936739 0.048427737 -0.045071497 -0.052090491 -0.014715168 0.018610500 -0.010932106 0.091701419 0.020484659 0.003598484 0.066265928 -0.005800403 -0.000454677 0.009422379 0.000530021 0.001356237 0.006158525 -0.006854533 -0.001370403 0.005242114 -0.004037353 0.005742463 0.008059115 -0.006308030 -0.017073066 0.006533031 -0.007323498 0.008310765 -0.004466927 0.035958119 -0.031267547 0.008333219 0.036064324 -0.009077633 -0.036987147 0.034086233 0.039422029 0.011691017 -0.013123372 0.012447700 -0.062754905 0.007171899 -0.015163675 -0.014453137 -0.008378921 0.010192706 -0.019180109 -0.011654849 -0.000875602 -0.050479131 -0.004855224 0.012029434 0.019786717 0.015370337 -0.023743474 -0.009721794 0.015671414 -0.002880932 -0.013843732 0.006250317 -0.001286415 0.003570653 0.003083869 -0.007176028 -0.004120227 0.007357994 0.008000839 -0.000931055 -0.003536579 0.006741231 0.003265156 -0.008312231 -0.005344317 -0.012291549 -0.003944275 -0.002163922 0.003132067 -0.003494897 -0.001622217 -0.005304370 -0.002328942 0.001765535 -0.001496328 -0.000965033 0.002686203 -0.001660233 -0.002351580 0.003637158 0.002291931 -0.001653000 0.000471303 0.001577669 0.001656231 -0.001387791 0.002949325 0.000803057 0.000386542 0.003420985 -0.002112447 -0.001368317 -0.000939603 -0.000682546 -0.003460075 -0.003559748 -0.002281676 -0.001785855 -0.000389293 -0.000525732 0.000810180 0.002183552 -0.003172222 0.001674763 -0.000193688 -0.000765792 0.003567959 -0.000265748 0.001713985 0.000602438 0.002433227 0.001450845 -0.001211965 0.002270527 -0.002360063 0.000390752 0.002996580 0.091701419 0.018495052 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1771.50884793122 -1771.50886427793 -0.000016346718 -1771.50886369449 0.000000583444 -1771.50886436989 -0.000000675400 -1771.50886438046 -0.000000010570 -1771.50886438638 -0.000000005923 -1771.50886438654 -0.000000000156 -1771.50886438652 0.000000000014 -1771.50886439 8 1.764400107437e+03 -9.985913663648e+03 3.539250861905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 939524096 MDV= 939311179 LenX= 939311179 LenY= 939207054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 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|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74111 1.22725 0.97897 1.00704 1.08406 0.86649 1.80150 1.79531 1.79718 0.21055 0.21165 0.21125 0.73549 0.65448 0.67976 0.72430 0.54497 0.59226 1.13242 0.85927 0.95084 0.91254 1.23020 1.04728 1.12770 0.39571 0.21093 0.31726 1.13240 0.85927 0.94758 0.91343 1.20285 1.21694 0.99682 0.38869 0.42214 0.18966 1.13242 0.85925 0.94779 0.92502 1.15630 1.10356 1.15254 0.34805 0.30381 0.35947 1.13245 0.85922 0.95204 0.91483 1.09160 1.22750 1.08566 0.25617 0.43298 0.31272 1.13243 0.85925 0.95531 0.89114 0.98466 1.18674 1.23977 0.17333 0.37686 0.44960 1.13253 0.85915 0.97476 0.86584 1.05452 1.04801 1.27632 0.29622 0.30169 0.43619 1.13253 0.85915 0.97652 0.85982 1.11554 1.16253 1.09956 0.36369 0.40346 0.26077 1.13254 0.85914 0.97755 0.85944 1.16928 1.03458 1.17074 0.35123 0.32296 0.35674 1.13257 0.85913 0.98044 0.86284 1.11822 1.18293 1.06257 0.38410 0.39190 0.20285 1.13254 0.85916 0.97692 0.85899 1.29819 1.05347 1.02315 0.43780 0.23729 0.36854 1.17442 0.81385 0.74259 0.61343 0.97963 0.85199 0.72448 0.26453 0.03049 -0.02259 1.17439 0.81396 0.74061 0.58099 0.89626 0.83688 0.83375 0.01800 0.04709 0.09481 1.17443 0.81392 0.74151 0.60287 0.90490 0.91918 0.72822 -0.00540 0.14531 0.01731 1.17440 0.81388 0.74085 0.59105 0.89053 0.85197 0.82134 0.04967 0.04063 0.08182 1.17449 0.81390 0.72474 0.83122 0.83759 0.76164 0.92954 0.08988 0.08346 0.24656 1.17436 0.81409 0.74474 0.65248 0.71980 0.91579 0.96759 0.01525 0.12308 0.20676 1.17472 0.81401 0.81739 0.22042 0.77242 0.80237 0.83985 0.09763 0.08403 0.04210 1.17472 0.81396 0.81668 0.22423 0.74751 0.76219 0.90189 0.10621 0.10140 0.03025 1.17471 0.81400 0.81666 0.22257 0.77558 0.77935 0.86224 0.07423 0.10753 0.06078 1.17477 0.81398 0.79970 0.45108 0.75624 0.81398 0.85327 0.15963 0.09778 0.03861 1.17416 0.81432 0.72699 0.71989 0.94562 0.91861 0.88526 0.21470 0.19447 0.16429 1.17415 0.81433 0.72662 0.72617 0.94818 0.92795 0.87669 0.21116 0.20156 0.16637 1.17469 0.81404 0.81451 0.21617 0.85788 0.83071 0.73497 0.04814 0.06271 0.14718 1.17416 0.81433 0.72686 0.72187 0.95524 0.92178 0.87395 0.21366 0.19946 0.15839 1.17420 0.81433 0.72867 0.70794 0.91456 0.89253 0.93124 0.17745 0.16295 0.21162 1.17417 0.81434 0.72739 0.71531 0.87796 0.93694 0.93166 0.16197 0.20482 0.21197 0.50639 0.14611 0.50366 0.21054 0.50321 0.19827 0.50763 0.22912 0.49944 0.14794 0.50786 0.23956 0.50747 0.24197 0.50459 0.24680 0.50143 0.24592 0.50330 0.23996 0.50458 0.24852 0.50482 0.25117 0.49799 0.22342 0.50027 0.23857 0.50357 0.24214 0.50428 0.24690 0.50322 0.24060 0.50561 0.25056 0.49948 0.24234 0.50459 0.24993 0.50175 0.24596 0.50534 0.24686 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 S 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 0.136375 -0.184158 -0.269785 -0.288203 -0.265162 -0.249099 -0.245226 -0.233570 -0.234222 -0.177548 -0.246043 -0.172817 -0.036742 -0.042248 -0.056122 -0.493014 -0.333942 0.335088 0.320964 0.312357 0.040968 -0.758326 -0.773188 0.299009 -0.759698 -0.715480 -0.756523 0.347495 0.285803 0.298523 0.263251 0.352622 0.252580 0.250566 0.248614 0.252649 0.256737 0.246891 0.244010 0.278584 0.261157 0.254292 0.248818 0.256184 0.243830 0.258180 0.245477 0.252285 0.247805 0.00000 7.10788619e-01 -9.92891961e-01 -1.32158298e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8066 -2.5237 -3.3591 4.5735 -171.9222 -164.8651 -149.6922 -13.8486 -10.0734 4.4372 -9.7624 -2.7052 12.4676 -13.8486 -10.0734 4.4372 122.2117 -73.4885 26.0455 -20.4994 -30.3377 -3.8884 -66.0492 36.4130 -44.6440 1.0929 -6168.6655 -4922.2440 -2834.9336 -69.5869 -84.0756 -374.1096 478.8268 -35.6444 620.7393 -2092.0103 -1497.8708 -1375.2006 208.3838 67.0114 88.6841 0 -1771.5088644 7.518E-9 2.346E-5 -7.2580924,-2.0112671,9.2693596,-10.2960614,-7.4893212,3.2989848 C01 [X(C16H22O10S1)] 0.7107886 -0.992892 -1.321583 @ 0.000032448 -0.000072483 0.000002175 -0.000040977 -0.000117226 0.000011684 -0.000002492 -0.000004399 -0.000007498 0.000021568 0.000007735 0.000007787 -0.000028178 -0.000004650 0.000017458 0.000004715 -0.000019917 -0.000012405 0.000010239 0.000016235 -0.000006293 0.000000946 0.000010725 0.000011527 -0.000008998 -0.000007782 -0.000007508 0.000009043 -0.000000041 0.000043847 0.000000284 -0.000020662 -0.000016291 -0.000010614 0.000022545 0.000003452 -0.000012180 -0.000004885 0.000005927 -0.000004697 -0.000014889 -0.000024458 0.000005853 0.000032468 -0.000039008 0.000049857 0.000159196 0.000050576 -0.000011968 0.000012722 0.000021975 -0.000017392 -0.000019477 0.000008988 -0.000011553 -0.000019892 -0.000024726 0.000040439 0.000022825 -0.000002479 -0.000042597 0.000036519 -0.000079510 0.000013388 0.000003507 0.000008434 0.000008085 -0.000000463 0.000000951 0.000009944 0.000031088 0.000021612 -0.000004399 -0.000009679 0.000014736 0.000001448 -0.000012828 -0.000000885 0.000007029 -0.000008766 0.000001686 0.000002501 -0.000002309 -0.000002368 0.000003790 0.000000960 -0.000000653 0.000003820 -0.000000069 0.000007166 -0.000001723 -0.000008770 0.000008787 -0.000010800 -0.000015042 -0.000002548 0.000004090 -0.000007579 -0.000004119 -0.000002914 -0.000003850 -0.000001449 -0.000004569 0.000000848 0.000000119 -0.000006563 0.000005127 -0.000008415 -0.000001785 0.000004453 -0.000001675 0.000005194 0.000006709 0.000000941 0.000002835 0.000003968 -0.000000689 0.000001798 0.000003811 0.000006322 -0.000000231 0.000005889 -0.000004519 0.000001687 0.000006065 -0.000004085 0.000000558 0.000008255 -0.000001421 -0.000009348 -0.000002703 -0.000000005 -0.000001723 -0.000000032 -0.000002423 -0.000002875 -0.000003374 0.000006308 0.000000736 -0.000006539 0.000000553 -0.000003592 -0.000009843 -0.000003147 -0.000000125 -0.000003500 -0.000004433 384.2301999999998 AuxInfo=1/0/N:27,23,22,25,26,17,24,19,18,20,21,15,13,12,14,16,11,8,7,9,10,6,4,3,5,2,1/CRV:7.3,8.3,9.3,10.3,11.3,17.1,18.1,19.1,20.1,21.1/rA:49SOOOOOO1O1O1O1O1CCCCCCC3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s2s13;s1s2s14;s6s15;s3s7;s4s8;s5s9;s1s10;s18;s19;s6s11;s20;s21;s24;s12;s13;s14;s15;s16;s17;s17;s22;s22;s22;s23;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000259717 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C16H22O10S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 384.2301999999998 0 1 AuxInfo=1/0/N:27,23,22,25,26,17,24,19,18,20,21,15,13,12,14,16,11,8,7,9,10,6,4,3,5,2,1/CRV:7.3,8.3,9.3,10.3,11.3,17.1,18.1,19.1,20.1,21.1/rA:49SOOOOOO1O1O1O1O1CCCCCCC3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s2s13;s1s2s14;s6s15;s3s7;s4s8;s5s9;s1s10;s18;s19;s6s11;s20;s21;s24;s12;s13;s14;s15;s16;s17;s17;s22;s22;s22;s23;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21464.inp" -scrdir="/scratch/" chk=000259717-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 000259717 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 32 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 31.9720718 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000286 0.000061 0.104212 0.024734 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.042921e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2910.7537458018 322 748 322 107 107 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 49 49 49 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 0 384.2301999999998 AuxInfo=1/0/N:27,23,22,25,26,17,24,19,18,20,21,15,13,12,14,16,11,8,7,9,10,6,4,3,5,2,1/CRV:7.3,8.3,9.3,10.3,11.3,17.1,18.1,19.1,20.1,21.1/rA:49SOOOOOO1O1O1O1O1CCCCCCC3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s2s13;s1s2s14;s6s15;s3s7;s4s8;s5s9;s1s10;s18;s19;s6s11;s20;s21;s24;s12;s13;s14;s15;s16;s17;s17;s22;s22;s22;s23;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.813323 0.000000 3.140414 3.534004 0.000000 5.129862 3.736701 2.879053 0.000000 4.125358 2.995395 3.712816 4.354067 0.000000 4.685404 2.990621 5.081601 4.145229 5.802918 0.000000 5.466401 5.499370 2.340106 3.078960 4.975772 6.667616 0.000000 6.670964 4.999572 4.273969 2.335470 4.269062 5.993324 3.669075 0.000000 5.227093 5.090319 4.248684 5.557322 2.336981 7.848396 4.816646 5.045487 0.000000 2.763683 3.619048 5.610299 7.102413 4.721852 5.669449 7.883966 8.267839 6.082737 0.000000 6.954211 4.814253 7.000209 5.230153 7.263963 2.329312 8.172616 6.614947 9.417373 7.612512 0.000000 3.544545 2.915862 1.486083 2.468774 2.437416 4.938114 2.795319 3.277923 3.365204 5.453792 6.616242 0.000000 4.098787 2.438562 2.474247 1.480215 3.006634 3.795371 3.537891 2.733191 4.563264 5.781038 5.190897 1.541210 0.000000 2.847661 2.490075 2.414883 3.832647 1.494166 5.217323 4.140221 4.449076 2.753410 4.192469 7.026624 1.543148 2.533884 0.000000 3.383765 1.486847 2.958416 2.447882 3.635718 2.416695 4.620392 4.166919 5.504795 4.920049 4.218883 2.535486 1.541437 2.946891 0.000000 1.929091 1.440831 3.065165 4.284029 2.412137 4.266699 5.197704 5.370243 4.125929 2.933715 6.231787 2.576611 2.915605 1.536253 2.468946 0.000000 4.658775 2.410362 4.369636 2.960960 4.740182 1.486241 5.724448 4.565728 6.780530 5.792500 2.730814 3.899246 2.544380 4.347952 1.519025 3.744952 0.000000 4.406514 4.863858 1.410456 3.136872 4.793230 6.030410 1.248000 4.344386 4.864788 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5.889163 2.393414 2.795944 2.919664 6.348150 7.382355 1.103556 2.193086 2.193239 3.502021 3.521659 4.725894 2.558645 2.937095 2.936195 6.099216 4.024998 4.119046 7.119867 4.088315 7.308535 8.277245 0.000000 4.791518 2.678103 3.418722 2.127641 2.675927 4.206323 4.241820 2.387655 4.424345 6.035623 5.244006 2.157645 1.106499 2.797806 2.190109 3.250801 2.796589 4.245651 2.575466 3.680669 6.040319 5.562710 4.043745 5.212892 4.256696 7.372906 6.549302 2.488569 0.000000 2.890643 3.434985 2.592001 4.631337 2.130452 6.131732 4.213918 5.177969 2.359210 4.286700 8.050847 2.180343 3.487429 1.103638 3.907381 2.197865 5.366821 3.668519 5.295093 2.551546 4.082596 4.581217 6.511623 7.486988 4.021095 5.304967 8.345345 2.563865 3.823491 0.000000 2.945057 2.126928 2.589935 2.721327 4.300483 2.515422 4.412724 4.781921 5.901110 4.945232 4.603647 2.769674 2.189176 3.268854 1.107452 2.729468 2.172686 3.620534 4.121192 5.537326 4.402454 4.167500 5.001436 3.882295 6.602656 5.303830 4.723234 3.794377 3.108331 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9.324389 4.594475 5.406065 5.588849 5.909932 6.268528 7.053037 2.146853 5.461162 7.134108 7.462535 1.099674 5.399683 8.729658 8.508851 7.885310 9.410120 4.619861 6.362860 5.358429 5.218069 7.257800 6.915505 7.944929 0.000000 4.758426 5.672355 2.798459 4.140335 6.503678 5.965745 3.062578 5.949088 6.843593 7.512154 7.789053 4.168774 4.589872 5.176438 4.709198 5.468526 5.701940 2.146586 5.003443 7.160243 6.556381 1.105329 5.022123 7.115472 8.513770 6.938676 7.698884 4.571500 5.664295 5.215576 3.846447 6.518722 5.582938 6.693305 1.793302 0.000000 4.029508 5.624624 2.526114 4.936897 5.982415 6.669174 3.266051 6.452613 5.937293 6.731937 8.731182 3.979135 4.914835 4.573356 5.076795 4.977502 6.367959 2.161125 5.776839 6.463293 5.753162 1.101488 6.113667 7.966822 7.929331 6.098973 8.512680 4.350588 5.921169 4.255132 4.282727 5.893743 6.505650 7.235024 1.809900 1.780519 0.000000 8.359640 6.933334 5.617726 3.320426 6.808469 6.955515 4.275708 2.672311 7.402266 10.344071 7.199368 5.222254 4.572404 6.664908 5.703038 7.450966 5.768582 5.124312 2.146930 7.178329 10.025988 6.167168 1.100029 7.535839 7.639746 11.094972 8.873583 4.820899 4.635639 7.309968 5.989816 8.372750 4.922311 6.151532 6.328425 6.081138 7.139012 0.000000 7.401122 6.144885 4.876927 2.517475 6.743463 5.657661 3.996591 3.291408 7.636154 9.533746 6.058301 4.809007 3.986260 6.281569 4.735459 6.776653 4.714240 4.457008 2.164434 7.403412 9.080028 5.241743 1.101226 6.231741 8.096048 10.001363 7.441182 4.771294 4.393010 6.968776 4.791920 7.784723 3.793176 5.351851 5.553653 4.877141 6.205198 1.810772 0.000000 7.342283 6.494419 4.375882 2.837293 6.404662 6.731166 2.736083 3.005143 6.748000 9.622616 7.508778 4.384456 4.127037 5.919795 5.235997 6.765435 5.679334 3.587380 2.123518 6.768131 9.134298 4.488006 1.105938 7.549875 7.553901 10.078066 8.747971 4.011838 4.564931 6.382684 5.239191 7.778621 4.977078 6.297467 4.557170 4.464669 5.508632 1.793371 1.787141 0.000000 6.938093 5.451821 5.877174 5.669815 2.821368 7.855707 6.180641 4.285776 3.047846 7.300942 8.730078 4.466524 4.753174 4.172392 5.814531 5.201854 6.536480 6.533164 5.348713 2.143294 7.730382 7.974042 6.712030 8.805971 1.105563 9.208153 10.094282 3.982211 3.942292 4.570214 6.653680 5.221270 6.828770 6.127679 8.527798 8.527874 8.144682 6.876187 7.506709 6.991745 0.000000 6.388850 4.985411 6.189628 6.361237 2.524113 7.635981 7.081085 5.511599 3.278462 6.114985 8.636460 4.836448 5.134934 3.991841 5.784214 4.625591 6.516503 7.138677 6.399872 2.162175 6.767310 8.455722 7.866662 8.585799 1.101296 8.258443 9.725579 4.711121 4.380861 4.360057 6.629917 4.281000 7.072036 5.995093 9.152233 8.974414 8.422390 8.181124 8.517002 8.178702 1.781856 0.000000 7.158445 6.235345 6.513428 6.989197 3.321241 8.965767 6.975901 5.837814 2.662567 7.205679 10.085705 5.275875 5.934791 4.585574 6.857981 5.615605 7.778400 7.207850 6.810279 2.145898 7.714090 8.526576 8.158100 10.013853 1.099846 9.134975 11.181348 4.822601 5.303395 4.605285 7.574635 5.401623 8.214983 7.410922 9.044342 9.222991 8.502841 8.403625 8.969403 8.278616 1.791345 1.810138 0.000000 3.738006 5.734036 6.822756 8.787739 6.999412 7.126277 9.093396 10.281991 7.919785 2.656914 9.228785 7.186014 7.678986 6.121306 6.710229 4.994972 7.607723 7.982234 10.022975 7.844849 2.154315 7.869524 11.080235 8.141699 8.898841 1.102333 7.944994 8.100302 8.192341 5.912825 6.328062 4.627121 8.573156 7.890208 8.800792 7.956348 6.999117 12.066700 11.032452 11.066059 9.682404 8.586522 9.437680 0.000000 2.801286 5.324754 5.605599 7.769941 6.688904 6.533095 7.791759 9.447904 7.470846 3.305595 8.795557 6.283398 6.860373 5.512486 5.958628 4.551986 6.988511 6.608136 9.033368 7.549821 2.180769 6.281864 9.933458 7.668783 8.801438 1.102224 7.539290 7.199948 7.571607 5.251901 5.337633 4.591023 7.816386 7.500559 7.181054 6.328189 5.378379 10.971523 9.847043 9.807929 9.476569 8.680237 9.390506 1.808839 0.000000 3.295731 5.025857 6.296856 7.916628 6.980829 5.745051 8.593788 9.678502 8.239034 2.956383 7.835112 6.758183 6.965253 5.975004 5.769619 4.666695 6.467650 7.441525 9.254425 8.052096 2.143347 7.262447 10.201414 6.674509 9.136628 1.106455 6.333633 7.787074 7.577243 6.016909 5.264340 4.575915 7.387048 6.869424 8.261984 7.113740 6.522647 11.213124 9.998234 10.259591 9.759424 8.826606 9.841415 1.787985 1.786515 0.000000 7.481184 6.157890 8.174241 7.036945 9.031935 3.291610 9.603065 8.853054 11.131242 8.049441 2.680145 8.195361 7.000080 8.481820 5.698482 7.397266 4.549145 8.955795 8.133501 10.425186 7.795829 9.153174 8.547707 2.149103 11.032496 8.132774 1.100672 9.122750 7.340536 9.356322 5.618062 7.838578 4.694971 4.842636 10.095076 8.358233 9.316752 9.228240 7.767755 9.208573 10.944686 10.650863 12.112114 8.971272 8.539004 7.322681 0.000000 6.521288 5.214591 7.778606 7.035932 8.133674 2.904524 9.521891 8.771518 10.303675 6.592235 2.985623 7.686590 6.624389 7.655315 5.184243 6.387419 4.222377 8.786049 8.216536 9.548149 6.497213 9.066267 8.915343 2.146107 10.122857 6.877033 1.105517 8.683419 6.888973 8.499514 5.208099 6.625195 4.772121 4.317963 10.097053 8.421581 9.061389 9.648894 8.305429 9.546740 10.178420 9.626811 11.171621 7.608661 7.455141 6.070385 1.786092 0.000000 5.895479 5.081021 6.885460 6.325998 8.048403 2.488967 8.539861 8.361931 10.020234 6.647727 3.307818 7.099415 6.139662 7.287717 4.702342 6.126305 3.961089 7.729765 7.601995 9.440862 6.225273 7.791598 8.114214 2.167604 10.234714 6.451370 1.100616 8.110182 6.668356 8.045282 4.379043 6.608034 4.341936 4.500119 8.777084 7.030924 7.815578 8.952423 7.413987 8.608674 10.278822 9.912826 11.276159 7.340317 6.782763 5.647113 1.810642 1.785164 0.000000 C16H22O10S 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 0 384.2301999999998 AuxInfo=1/0/N:27,23,22,25,26,17,24,19,18,20,21,15,13,12,14,16,11,8,7,9,10,6,4,3,5,2,1/CRV:7.3,8.3,9.3,10.3,11.3,17.1,18.1,19.1,20.1,21.1/rA:49SOOOOOO1O1O1O1O1CCCCCCC3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s3;s4s12;s5s12;s2s13;s1s2s14;s6s15;s3s7;s4s8;s5s9;s1s10;s18;s19;s6s11;s20;s21;s24;s12;s13;s14;s15;s16;s17;s17;s22;s22;s22;s23;s23;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1589341 0.1430434 0.1064637 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= 22155 NPrTT= 112260 LenC2= 18451 LenP2D= 54821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.50D-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= 304 305 305 306 306 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1770.82734160166 -1770.13319163776 0.694149963902 -1771.22593145195 -1.092739814195 -1771.41673881476 -0.190807362806 -1771.48161405498 -0.064875240216 -1771.50534997630 -0.023735921323 -1771.50845678747 -0.003106811169 -1771.50866520067 -0.000208413202 -1771.50869343790 -0.000028237225 -1771.50874272665 -0.000049288753 -1771.50873174495 0.000010981697 -1771.50874644405 -0.000014699095 -1771.50874635366 0.000000090389 -1771.50874653702 -0.000000183365 -1771.50874655039 -0.000000013369 -1771.50874655103 -0.000000000637 -1771.50874655107 -0.000000000039 -1771.50874655113 -0.000000000062 -1771.50874655 18 1.764400665955e+03 -9.985914594636e+03 3.539251436327e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334096 IEndB= 334096 NGot= 402653184 MDV= 402439735 LenX= 402439735 LenY= 402335610 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652368 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.30D-14 1.00D-09 XBig12= 2.84D+02 3.84D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 3.15D+02 2.69D+00. 147 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 1.01D+00 1.15D-01. 147 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 4.43D-04 1.20D-03. 112 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 4.13D-08 1.45D-05. 9 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 4.77D-12 2.65D-07. 2 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 1.59D-15 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 711 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.565 26.405 228.417 13.303 2.880 211.449 388.614 49.614 363.190 7.202 3.828 403.125 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10386.700S 2018-02-20T18:48:23.000+01:00 -88.10285 -18.82356 -18.82143 -18.81956 -18.80928 -18.79683 -18.78622 -18.77871 -18.77658 -18.77338 -18.76230 -10.04924 -10.04512 -10.04286 -10.03280 -10.02397 -9.99876 -9.99118 -9.98886 -9.98404 -9.97758 -9.96309 -9.92245 -9.92036 -9.91615 -9.91187 -9.91061 -7.70410 -5.72640 -5.72188 -5.71512 -1.02928 -1.02221 -1.01757 -1.01112 -0.98523 -0.97549 -0.95203 -0.94634 -0.94318 -0.93245 -0.76796 -0.75985 -0.72168 -0.70875 -0.70356 -0.69309 -0.68608 -0.67363 -0.64714 -0.61586 -0.59092 -0.56775 -0.53834 -0.52539 -0.52414 -0.50016 -0.49139 -0.48088 -0.46915 -0.45633 -0.45181 -0.44809 -0.44089 -0.43784 -0.43367 -0.42892 -0.42451 -0.42322 -0.41688 -0.41546 -0.41438 -0.41100 -0.40429 -0.39989 -0.39411 -0.38795 -0.38329 -0.37996 -0.37514 -0.37237 -0.36760 -0.36536 -0.36048 -0.35367 -0.34883 -0.34485 -0.34079 -0.33741 -0.33449 -0.33010 -0.32731 -0.31927 -0.31319 -0.30739 -0.29182 -0.28477 -0.27853 -0.26463 -0.25902 -0.24682 -0.24440 -0.24239 -0.23855 -0.23317 -0.23046 -0.22898 -0.07642 -0.06436 -0.06027 -0.05522 -0.04753 -0.02556 -0.00893 0.01594 0.03496 0.04696 0.06171 0.07481 0.08154 0.08954 0.09254 0.09593 0.10227 0.10380 0.11092 0.11578 0.11936 0.12402 0.12774 0.12878 0.13000 0.13391 0.13548 0.13681 0.14456 0.14718 0.14815 0.15138 0.15299 0.15807 0.16030 0.16366 0.16599 0.16900 0.16998 0.17258 0.17664 0.18265 0.18913 0.19770 0.19982 0.20858 0.21284 0.21560 0.22559 0.23029 0.23846 0.24033 0.24189 0.24684 0.24776 0.24991 0.25285 0.25610 0.25785 0.26010 0.26391 0.26824 0.27797 0.28003 0.28772 0.28982 0.29800 0.31455 0.32983 0.33732 0.34696 0.34884 0.35236 0.35680 0.36326 0.37179 0.37662 0.37820 0.38323 0.39239 0.40129 0.40647 0.42508 0.42959 0.43650 0.44026 0.45340 0.46617 0.47354 0.47546 0.48754 0.49171 0.49292 0.49571 0.51386 0.51867 0.53154 0.53507 0.54911 0.55951 0.57087 0.58758 0.60933 0.61231 0.62296 0.62494 0.63071 0.64421 0.64649 0.66253 0.66639 0.67272 0.68073 0.70261 0.70941 0.71377 0.73274 0.74063 0.75689 0.76472 0.77814 0.80105 0.80912 0.82111 0.83839 0.83916 0.84358 0.85820 0.86117 0.86822 0.87051 0.87768 0.88332 0.88864 0.89466 0.91008 0.92132 0.93107 0.94035 0.94244 0.96915 0.99630 1.00347 1.01520 1.01805 1.04307 1.04970 1.05873 1.05935 1.06343 1.06989 1.07549 1.07730 1.08081 1.08939 1.09432 1.10973 1.11959 1.12863 1.13316 1.17406 1.18206 1.19508 1.20199 1.22258 1.23817 1.25400 1.26089 1.29902 1.31924 1.32809 1.35231 1.38827 1.49235 1.60328 1.62497 1.63112 1.64775 1.68790 1.69908 1.72426 1.73726 1.80775 1.86347 5.14133 5.15180 5.26949 7.42139 22.34566 22.35846 22.36141 22.36965 22.37097 22.41204 22.51193 22.56130 22.59159 22.59752 22.59910 22.59971 22.60762 22.61954 22.63265 22.66666 41.48554 41.49300 41.49683 41.50385 41.50801 41.51315 41.51561 41.52793 41.54288 41.54838 191.66666 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 S 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 0.136750 -0.184203 -0.269884 -0.288133 -0.265232 -0.249048 -0.245298 -0.233621 -0.234218 -0.177538 -0.245966 -0.172827 -0.036875 -0.041892 -0.055955 -0.493107 -0.333892 0.335292 0.321003 0.312336 0.040713 -0.758314 -0.773224 0.298800 -0.759701 -0.715472 -0.756503 0.347407 0.285773 0.298425 0.263165 0.352626 0.252589 0.250577 0.248590 0.252644 0.256718 0.246894 0.244029 0.278601 0.261149 0.254296 0.248803 0.256174 0.243813 0.258157 0.245479 0.252291 0.247809 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 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 0.136750 -0.184203 -0.269884 -0.288133 -0.265232 -0.249048 -0.245298 -0.233621 -0.234218 -0.177538 -0.245966 0.174580 0.248898 0.256533 0.207210 -0.140481 0.169274 0.335292 0.321003 0.312336 0.040713 -0.000361 -0.003701 0.298800 0.004547 0.042672 -0.010924 0.00000 8.41175055e-01 2.74752035e-01 1.56652922e+00 2.42565295e+02 2.64045494e+01 2.28417064e+02 1.33034810e+01 2.88001799e+00 2.11449211e+02 -6.9787 -5.0002 0.0016 0.0017 0.0017 4.4379 17.1807 24.2783 25.2086 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1322 24.2449 25.1683 29.2973 35.5806 37.8559 38.1273 48.2595 50.6546 56.5112 59.7338 62.5782 64.4460 70.7556 71.6816 83.3192 88.6700 97.3254 125.7613 128.3042 138.7428 152.7107 167.5134 177.0968 195.5361 210.6345 224.4693 231.5033 266.5289 279.0809 285.7014 306.1838 339.3845 365.1123 391.0270 404.5129 435.1647 460.0876 465.0669 491.3565 497.2675 504.2242 524.2575 551.5890 560.1867 564.9144 567.0408 574.9157 600.2507 608.7617 620.8538 639.1916 660.2508 685.5143 771.7656 779.1702 828.0488 837.4163 859.6338 865.4219 896.8549 922.6388 946.1396 958.4522 961.3384 976.7612 990.8168 994.0194 996.0903 1007.8055 1011.0971 1013.7941 1023.6561 1042.7403 1043.6108 1044.7927 1045.2890 1046.3602 1108.7978 1118.9085 1137.2800 1159.5349 1176.8560 1180.3034 1195.1871 1207.0695 1210.1811 1222.2786 1236.8588 1269.8220 1289.3024 1303.7867 1315.8563 1329.6125 1348.7236 1360.1210 1363.7436 1375.5447 1382.4043 1383.3762 1385.6385 1387.4616 1391.9225 1443.4832 1451.9908 1452.4390 1452.6837 1453.5718 1453.7325 1454.0993 1454.4086 1455.1351 1457.5965 1458.1981 1646.5979 1648.9163 1659.2555 1664.7521 1665.7302 2994.3057 3004.0914 3006.5287 3006.9153 3007.5038 3015.7758 3024.0309 3040.9571 3048.5248 3063.3197 3067.3890 3088.2757 3093.7062 3099.4806 3100.0094 3100.1813 3100.3572 3121.6305 3140.1260 3141.1209 3143.6259 3144.3022 5.6588 5.6308 8.5538 3.9296 1.2194 4.7619 4.3795 1.2436 4.6960 2.3722 5.4548 4.3960 2.4104 1.0928 1.3560 3.8282 6.2567 4.3559 3.8767 1.1996 8.1130 6.7797 5.7228 7.8501 7.7174 5.4803 3.5590 4.7243 4.9076 6.4835 4.8326 4.9093 4.9362 3.7090 4.7691 3.6483 6.4266 4.2177 5.6739 4.2858 4.4721 3.6148 4.9454 3.3055 3.2511 3.4548 3.1338 4.2423 5.0377 5.3349 5.2793 5.1569 4.7786 6.6257 5.0556 3.7259 5.8930 4.9784 5.6134 5.5200 4.3940 3.8866 5.5900 4.1668 2.8431 3.9711 2.2106 2.1119 1.9287 2.2861 1.7179 2.6074 2.7912 2.4889 1.7699 1.6999 1.6945 1.7284 2.2822 2.8334 2.1809 2.4991 2.9807 3.0206 3.1822 3.1578 1.5027 1.1897 1.2967 1.3445 1.1950 1.2399 1.4209 1.3344 1.4343 1.3578 1.3528 1.2030 1.2687 1.2477 1.2432 1.2389 1.6487 1.0552 1.0551 1.0571 1.0546 1.0570 1.0569 1.0530 1.0536 1.0556 1.0536 1.0791 9.9112 9.9184 9.9010 10.1904 9.9523 1.0365 1.0382 1.0383 1.0385 1.0381 1.0818 1.0598 1.0831 1.0864 1.0853 1.0870 1.0955 1.1066 1.0942 1.0947 1.0942 1.0939 1.1022 1.1026 1.1023 1.1023 1.1022 0.0010 0.0020 0.0032 0.0020 0.0009 0.0040 0.0038 0.0017 0.0071 0.0045 0.0115 0.0101 0.0059 0.0032 0.0041 0.0157 0.0290 0.0243 0.0361 0.0116 0.0920 0.0932 0.0946 0.1451 0.1739 0.1433 0.1057 0.1492 0.2054 0.2975 0.2324 0.2712 0.3350 0.2913 0.4296 0.3517 0.7170 0.5260 0.7230 0.6096 0.6515 0.5415 0.8008 0.5925 0.6011 0.6496 0.5937 0.8261 1.0694 1.1649 1.1990 1.2414 1.2274 1.8345 1.7742 1.3327 2.3807 2.0570 2.4440 2.4358 2.0823 1.9493 2.9483 2.2552 1.5481 2.2322 1.2786 1.2295 1.1275 1.3680 1.0348 1.5789 1.7233 1.5945 1.1357 1.0933 1.0909 1.1149 1.6531 2.0900 1.6619 1.9797 2.4323 2.4793 2.6782 2.7108 1.2966 1.0472 1.1688 1.2773 1.1704 1.2418 1.4496 1.3899 1.5372 1.4800 1.4824 1.3411 1.4285 1.4068 1.4063 1.4052 1.8821 1.2954 1.3106 1.3139 1.3112 1.3158 1.3160 1.3118 1.3131 1.3169 1.3188 1.3519 15.8326 15.8887 16.0603 16.6395 16.2698 5.4753 5.5201 5.5296 5.5324 5.5325 5.7968 5.7101 5.9010 5.9485 6.0007 6.0259 6.1558 6.2404 6.1933 6.1982 6.1962 6.1952 6.3281 6.4056 6.4080 6.4180 6.4202 0.7596 0.1523 0.1402 0.9194 0.6491 0.9511 1.3526 0.2420 1.3825 3.5449 0.2368 5.1511 1.0355 0.2060 1.0469 3.9483 1.6592 5.5264 0.7800 0.8898 2.1841 3.4649 3.1275 3.0273 8.1279 3.3423 6.5249 3.5078 2.0204 2.6937 2.9931 19.8527 6.8919 6.8287 24.1577 7.7613 5.2094 6.3972 6.9807 3.2772 41.0094 2.1349 2.0335 6.8012 3.2143 3.1273 1.3220 137.6323 7.4027 20.7413 6.0625 13.3965 7.1890 87.4322 11.8999 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