Gaussian 09 GINC-KIMIK2032 CBGUSER 000032969 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.2557999999998 0 1 AuxInfo=1/0/N:22,21,20,19,16,13,11,8,18,17,14,12,15,9,7,5,6,10,2,3,4,1/E:(20,21)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:46SOO1O1C3C3C3CC3C3CC3CC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s7;;s1s6;s9;s5s7;s8;s5s9;s7s10;s11;s6;s9s17;s13;s16;s19;s20;s8;s8;s11;s11;s12;s13;s13;s14;s15;s16;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31989.inp" -scrdir="/scratch/" chk=000032969.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000032969 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 13 13 13 14 15 16 16 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 2 3 4 10 46 6 12 14 10 17 8 12 15 13 23 24 11 14 18 15 16 25 26 27 19 28 29 30 31 20 32 33 18 34 35 21 36 37 22 38 39 40 41 42 43 44 45 1.6319 1.4522 1.4513 1.7576 0.9861 1.4153 1.4045 1.4044 1.4043 1.4044 1.4916 1.3952 1.3916 1.5363 1.0978 1.0977 1.4915 1.3951 1.3916 1.3951 1.5362 1.0977 1.098 1.0887 1.5286 1.0974 1.0977 1.0888 1.0862 1.5285 1.0974 1.0975 1.3951 1.0827 1.087 1.5204 1.0961 1.0962 1.5203 1.0961 1.0962 1.0946 1.0948 1.0944 1.0946 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 6 6 12 5 5 10 8 8 12 7 7 7 13 13 23 11 11 14 1 1 6 9 9 9 16 16 25 5 5 7 8 8 8 19 19 28 5 5 9 7 7 10 11 11 11 20 20 32 6 6 18 9 9 17 13 13 13 21 21 36 16 16 16 22 22 38 19 19 19 40 40 41 20 20 20 43 43 44 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 4 10 4 10 10 46 12 14 14 10 17 17 12 15 15 13 23 24 23 24 24 14 18 18 6 15 15 16 25 26 25 26 26 7 27 27 19 28 29 28 29 29 9 30 30 10 31 31 20 32 33 32 33 33 18 34 34 17 35 35 21 36 37 36 37 37 22 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 107.2755 108.4086 104.8377 121.1276 107.5548 106.521 115.4404 119.2762 119.2796 121.4441 119.276 119.2691 121.455 119.9576 119.9922 120.0502 112.2484 109.7837 109.663 109.7039 109.7736 105.4437 119.9658 119.9869 120.0472 122.7931 116.5284 120.6785 112.2551 109.7831 109.6219 109.7161 109.7699 105.4713 120.6709 119.8235 119.5054 111.7872 109.7525 109.5917 109.5583 109.3771 106.6377 120.6758 119.8161 119.508 120.0482 118.3001 121.6509 111.7914 109.7473 109.6008 109.5538 109.3753 106.6357 120.6818 123.8657 115.3807 120.0465 120.6539 119.2951 111.5077 109.8011 109.8407 109.2788 109.0732 107.2381 111.5147 109.8043 109.8456 109.2704 109.0695 107.2346 110.9865 111.0093 110.2535 108.3125 108.0955 108.078 110.9941 111.0086 110.2671 108.3107 108.0801 108.0736 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3 4 10 2 2 3 3 4 4 12 12 14 14 6 6 14 14 6 6 12 12 5 5 17 17 5 5 10 10 12 12 12 15 15 15 8 8 15 15 8 8 12 12 7 7 7 23 23 23 24 24 24 14 14 14 18 18 18 11 11 18 18 11 11 14 14 1 1 6 6 9 9 9 25 25 25 26 26 26 8 8 8 28 28 28 29 29 29 11 11 11 32 32 32 33 33 33 6 6 34 34 13 13 13 36 36 36 37 37 37 16 16 16 38 38 38 39 39 39 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 2 2 2 10 10 10 10 10 10 6 6 6 6 12 12 12 12 14 14 14 14 10 10 10 10 17 17 17 17 8 8 8 8 8 8 12 12 12 12 15 15 15 15 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 46 46 46 6 15 6 15 6 15 10 17 10 17 7 27 7 27 9 30 9 30 1 15 1 15 18 34 18 34 13 23 24 13 23 24 5 27 5 27 10 31 10 31 19 28 29 19 28 29 19 28 29 16 25 26 16 25 26 5 30 5 30 17 35 17 35 7 31 7 31 20 32 33 20 32 33 20 32 33 21 36 37 21 36 37 21 36 37 22 38 39 22 38 39 22 38 39 9 35 9 35 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 -52.5437 175.0743 61.6078 70.1216 -110.0 -175.9232 3.9552 -44.6708 135.2076 -0.0042 179.9982 179.9987 0.0011 0.0029 179.8759 179.9999 -0.1271 0.0003 -179.8646 -179.9967 0.1383 179.8791 0.0056 -0.1234 -179.9969 -0.0024 176.7689 -180.0 -3.2286 -90.0198 32.275 147.6821 90.0011 -147.7041 -32.297 -179.9818 0.1448 -0.0028 -179.8762 179.9831 -0.341 0.0041 179.68 -178.363 59.8619 -56.928 59.2969 -62.4782 -179.2681 -56.1277 -177.9028 65.3073 89.996 -147.6895 -32.2727 -89.9968 32.3178 147.7345 -179.9932 -0.1278 -0.0004 179.865 179.9918 0.7648 -0.0009 -179.228 -179.8867 0.4486 -0.0056 -179.6703 -178.3603 59.8711 -56.9186 59.2872 -62.4815 -179.2712 -56.1756 -177.9442 65.2661 178.3366 -60.3944 57.2999 -59.7766 61.4925 179.1868 56.7776 178.0467 -64.259 178.3392 -60.3956 57.2993 -59.7808 61.4844 179.1793 56.7674 178.0326 -64.2725 0.0024 179.2399 -177.0306 2.207 60.1666 -60.3512 179.9113 -61.4059 178.0763 58.3388 -178.3501 61.132 -58.6055 60.17 -60.3503 179.9092 -61.4054 178.0743 58.3339 -178.3385 61.1412 -58.5993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 276 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 46 46 46 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= 17020 NPrTT= 84788 LenC2= 13904 LenP2D= 42247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.33D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00196 0.00236 0.00290 0.00308 0.00373 0.00409 0.00488 0.00496 0.00838 0.01628 0.01661 0.01681 0.01966 0.02011 0.02029 0.02068 0.02084 0.02103 0.02113 0.02137 0.02158 0.02184 0.02227 0.02255 0.03524 0.03539 0.03593 0.03637 0.04168 0.04215 0.04807 0.04816 0.04880 0.04893 0.05470 0.05479 0.05557 0.05560 0.05607 0.05612 0.08269 0.08314 0.08393 0.08402 0.09210 0.09376 0.09451 0.10675 0.12196 0.12226 0.12247 0.12258 0.12892 0.12933 0.13589 0.15393 0.15944 0.15990 0.16000 0.16001 0.16002 0.16003 0.16008 0.16022 0.16047 0.16114 0.16727 0.19084 0.20119 0.20587 0.21670 0.21885 0.21907 0.21997 0.22192 0.22463 0.22610 0.23399 0.23722 0.24098 0.24648 0.25018 0.25081 0.26450 0.26745 0.27859 0.28860 0.28933 0.29557 0.29701 0.30333 0.31119 0.33286 0.33918 0.33923 0.33933 0.33945 0.33960 0.33975 0.33987 0.34005 0.34094 0.34107 0.34121 0.34125 0.34200 0.34272 0.34282 0.34290 0.34304 0.34308 0.34920 0.34954 0.35115 0.35220 0.35488 0.36214 0.39108 0.41812 0.42109 0.43819 0.44536 0.45585 0.45836 0.45978 0.46375 0.46639 0.49725 0.50671 0.58791 0.92725 RFO step: Lambda=-3.90764048D-08. 1 2 3 0.00241427 0.00000322 0.00000000 0.00000190 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3.52114 3.05883 3.06284 3.56505 1.89301 2.74791 2.70880 2.70804 2.70057 2.70777 2.87043 2.64464 2.70967 2.93787 2.09198 2.09454 2.87119 2.64285 2.71508 2.62196 2.93796 2.09558 2.09223 2.07377 2.91976 2.09487 2.09540 2.07385 2.07106 2.92025 2.09545 2.09475 2.63387 2.06600 2.07259 2.91709 2.09636 2.09612 2.91719 2.09639 2.09616 2.09042 2.09046 2.08879 2.09063 2.09051 2.08884 1.90400 1.87101 1.67381 2.07486 1.90878 1.98632 1.86710 2.09045 2.07322 2.11951 2.00875 2.07548 2.19896 2.13513 2.08613 2.06154 1.96835 1.91651 1.91807 1.90110 1.89241 1.86432 2.12717 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0.00005 -0.00009 0.00015 0.00001 -0.00002 0.00009 0.00007 -0.00013 -0.00001 -0.00004 -0.00013 0.00004 -0.00002 0.00015 0.00001 0.00009 -0.00009 -0.00001 0.00009 0.00005 0.00004 -0.00001 -0.00005 -0.00006 -0.00004 -0.00007 -0.00009 0.00047 0.00047 0.00041 0.00060 0.00060 0.00054 0.00015 0.00010 0.00002 -0.00003 -0.00008 0.00004 0.00005 0.00017 0.00008 0.00000 0.00009 0.00000 -0.00001 0.00000 -0.00002 0.00004 0.00005 0.00003 0.00003 0.00004 0.00002 -0.00017 -0.00016 -0.00015 -0.00012 -0.00011 -0.00010 -0.00014 -0.00013 -0.00012 -0.00030 -0.00027 -0.00029 -0.00026 -0.00023 -0.00025 -0.00030 -0.00027 -0.00028 -0.00009 -0.00020 0.00005 -0.00007 -0.00018 -0.00013 -0.00017 -0.00019 -0.00014 -0.00018 -0.00020 -0.00015 -0.00019 -0.00022 -0.00020 -0.00021 -0.00025 -0.00023 -0.00024 -0.00025 -0.00023 -0.00024 0.00037 -0.00011 -0.00003 -0.00031 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00003 0.00004 -0.00007 0.00004 0.00003 -0.00004 0.00002 0.00000 0.00001 0.00005 -0.00008 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 -0.00021 -0.00011 -0.00011 0.00002 0.00014 -0.00003 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00002 -0.00008 0.00007 -0.00001 -0.00012 0.00007 0.00001 -0.00004 0.00002 0.00006 0.00000 0.00003 -0.00002 0.00001 0.00006 -0.00007 0.00021 -0.00013 -0.00007 0.00002 0.00000 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00004 0.00000 0.00001 -0.00002 0.00001 0.00005 -0.00001 -0.00004 -0.00004 0.00008 0.00002 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00003 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00017 -0.00008 -0.00013 -0.00022 -0.00021 0.00005 0.00005 0.00004 0.00004 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2.70878 2.70806 2.70060 2.70778 2.87041 2.64468 2.70960 2.93791 2.09201 2.09450 2.87121 2.64285 2.71510 2.62200 2.93788 2.09560 2.09225 2.07378 2.91977 2.09487 2.09539 2.07385 2.07107 2.92026 2.09545 2.09475 2.63386 2.06599 2.07259 2.91709 2.09636 2.09612 2.91719 2.09640 2.09617 2.09042 2.09046 2.08880 2.09063 2.09051 2.08884 1.90428 1.87080 1.67370 2.07475 1.90880 1.98646 1.86707 2.09045 2.07322 2.11951 2.00878 2.07546 2.19894 2.13505 2.08621 2.06153 1.96823 1.91658 1.91808 1.90106 1.89243 1.86438 2.12717 2.09150 2.06430 2.11111 1.98906 2.18299 1.96919 1.91608 1.92084 1.89102 1.90018 1.86327 2.14046 2.06261 2.08011 1.96435 1.90633 1.90991 1.91542 1.90900 1.85566 2.12783 2.06543 2.08992 2.08213 2.10635 2.09462 1.96622 1.90955 1.90563 1.90927 1.91504 1.85480 2.09729 2.08772 2.09803 2.12825 2.07275 2.08214 1.96658 1.90762 1.90531 1.91272 1.91290 1.85539 1.96747 1.90537 1.90737 1.91260 1.91283 1.85478 1.93797 1.93759 1.94431 1.87857 1.88160 1.88108 1.93712 1.93822 1.94484 1.87803 1.88137 1.88150 1.25255 -1.01549 -3.06076 1.26716 -1.88162 -3.04991 0.08450 -0.68301 2.45140 -0.00373 3.13495 3.14121 -0.00330 0.00594 -3.13455 -3.13908 0.00361 -0.00291 3.13884 -3.14111 0.00064 3.13004 -0.00353 -0.00840 3.14122 0.00637 -3.11738 -3.13848 0.02095 -1.79070 0.33288 2.37888 1.32015 -2.83945 -0.79345 3.11038 -0.03233 -0.00089 3.13959 -3.11830 0.03762 -0.00616 -3.13342 -3.10870 1.04248 -0.98235 1.04215 -1.08986 -3.11469 -0.98055 -3.11256 1.14579 1.83751 -2.33465 -0.28866 -1.28143 0.82960 2.87559 -3.11335 0.02808 0.00592 -3.13583 3.11697 -0.03564 -0.00277 3.12780 -3.12541 0.00195 0.00865 3.13601 3.11229 0.98459 -1.03862 0.98704 -1.14066 3.11931 -1.03310 3.12238 1.09917 -3.13368 -1.00271 1.01995 -1.00682 1.12415 -3.13638 1.02264 -3.12957 -1.10691 -3.13438 -1.00456 1.01727 -1.00653 1.12329 -3.13806 1.02185 -3.13152 -1.10969 -0.00340 -3.13392 3.12025 -0.01027 1.04649 -1.04266 -3.13922 -1.08160 3.11243 1.01588 -3.11143 1.08260 -1.01396 1.04473 -1.04362 -3.14149 -1.08100 3.11383 1.01596 -3.11000 1.08484 -1.01303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000008 0.009753 0.002414 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.082114e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 13 13 13 14 15 16 16 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 2 3 4 10 46 6 12 14 10 17 8 12 15 13 23 24 11 14 18 15 16 25 26 27 19 28 29 30 31 20 32 33 18 34 35 21 36 37 22 38 39 40 41 42 43 44 45 1.8633 1.6187 1.6208 1.8865 1.0017 1.4541 1.4334 1.433 1.4291 1.4329 1.519 1.3995 1.4339 1.5547 1.107 1.1084 1.5194 1.3985 1.4368 1.3875 1.5547 1.1089 1.1072 1.0974 1.5451 1.1086 1.1088 1.0974 1.096 1.5453 1.1089 1.1085 1.3938 1.0933 1.0968 1.5437 1.1093 1.1092 1.5437 1.1094 1.1092 1.1062 1.1062 1.1053 1.1063 1.1063 1.1054 -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 2 2 2 3 3 4 1 6 6 12 5 5 10 8 8 12 7 7 7 13 13 23 11 11 14 1 1 6 9 9 9 16 16 25 5 5 7 8 8 8 19 19 28 5 5 9 7 7 10 11 11 11 20 20 32 6 6 18 9 9 17 13 13 13 21 21 36 16 16 16 22 22 38 19 19 19 40 40 41 20 20 20 43 43 44 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 4 10 4 10 10 46 12 14 14 10 17 17 12 15 15 13 23 24 23 24 24 14 18 18 6 15 15 16 25 26 25 26 26 7 27 27 19 28 29 28 29 29 9 30 30 10 31 31 20 32 33 32 33 33 18 34 34 17 35 35 21 36 37 36 37 37 22 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 109.0911 107.2011 95.9023 118.8807 109.365 113.8079 106.9768 119.774 118.7866 121.4392 115.0926 118.916 125.9912 122.3339 119.5266 118.1175 112.7781 109.8078 109.8974 108.9248 108.4273 106.8174 121.8781 119.8326 118.2769 120.9573 113.961 125.0803 112.8143 109.7909 110.0599 108.3462 108.872 106.7601 122.6394 118.1792 119.1814 112.5492 109.2265 109.4305 109.7452 109.3749 106.3213 121.9148 118.3419 119.7433 119.2942 120.6854 120.0153 112.6582 109.4041 109.1833 109.3951 109.7238 106.2739 120.1654 119.6185 120.2081 121.9389 118.7589 119.2992 112.6775 109.2993 109.1647 109.5903 109.6008 106.3059 112.7251 109.1695 109.2862 109.5828 109.5983 106.2718 111.0385 111.0166 111.3997 107.6346 107.8077 107.7762 110.9883 111.0522 111.4317 107.6037 107.7945 107.8016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3 4 10 2 2 3 3 4 4 12 12 14 14 6 6 14 14 6 6 12 12 5 5 17 17 5 5 10 10 12 12 12 15 15 15 8 8 15 15 8 8 12 12 7 7 7 23 23 23 24 24 24 14 14 14 18 18 18 11 11 18 18 11 11 14 14 1 1 6 6 9 9 9 25 25 25 26 26 26 8 8 8 28 28 28 29 29 29 11 11 11 32 32 32 33 33 33 6 6 34 34 13 13 13 36 36 36 37 37 37 16 16 16 38 38 38 39 39 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 2 2 2 10 10 10 10 10 10 6 6 6 6 12 12 12 12 14 14 14 14 10 10 10 10 17 17 17 17 8 8 8 8 8 8 12 12 12 12 15 15 15 15 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 46 46 46 6 15 6 15 6 15 10 17 10 17 7 27 7 27 9 30 9 30 1 15 1 15 18 34 18 34 13 23 24 13 23 24 5 27 5 27 10 31 10 31 19 28 29 19 28 29 19 28 29 16 25 26 16 25 26 5 30 5 30 17 35 17 35 7 31 7 31 20 32 33 20 32 33 20 32 33 21 36 37 21 36 37 21 36 37 22 38 39 22 38 39 22 38 39 9 35 9 35 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 71.7755 -58.1786 -175.3612 72.615 -107.7969 -174.7494 4.8386 -39.1356 140.4525 -0.2097 179.6228 179.9764 -0.191 0.3383 -179.5935 -179.8529 0.2152 -0.1638 179.8389 -179.9744 0.0283 179.3358 -0.2041 -0.483 179.977 0.3625 -178.6079 -179.8249 1.2047 -102.8239 18.8527 136.0724 75.4385 -162.8849 -45.6652 178.2333 -1.8355 -0.0524 179.8788 -178.6853 2.1382 -0.3499 -179.5265 -178.0981 59.7462 -56.2699 59.7272 -62.4285 -178.4446 -56.1613 -178.317 65.6669 105.227 -133.8239 -16.5878 -73.4689 47.4802 164.7163 -178.3758 1.6215 0.3397 -179.663 178.5786 -2.0576 -0.164 179.1998 -179.074 0.1082 0.4943 179.6765 178.3249 56.4162 -59.504 56.5562 -65.3525 178.7274 -59.1923 178.899 62.9788 -179.5144 -57.4182 58.4716 -57.6524 64.4439 -179.6663 58.6258 -179.2779 -63.3882 -179.5583 -57.5319 58.3124 -57.6446 64.3818 -179.7739 58.5759 -179.3977 -63.5534 -0.1885 -179.549 178.7757 -0.5847 59.9772 -59.7248 -179.8464 -61.9548 178.3432 58.2217 -178.2554 62.0426 -58.079 59.8811 -59.7723 -179.9717 -61.9118 178.4348 58.2354 -178.1656 62.181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2557999999998 AuxInfo=1/0/N:22,21,20,19,16,13,11,8,18,17,14,12,15,9,7,5,6,10,2,3,4,1/E:(20,21)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:46SOO1O1C3C3C3CC3C3CC3CC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s7;;s1s6;s9;s5s7;s8;s5s9;s7s10;s11;s6;s9s17;s13;s16;s19;s20;s8;s8;s11;s11;s12;s13;s13;s14;s15;s16;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631939 0.000000 1.452227 2.485916 0.000000 1.451259 2.503039 2.528656 0.000000 4.080103 4.629286 5.021976 4.452896 0.000000 2.781173 3.352078 3.912898 3.095695 1.415262 0.000000 3.998653 4.821770 4.209000 4.882198 2.432738 2.808481 0.000000 5.175723 6.003828 5.040678 6.149750 3.796136 4.300031 1.491550 0.000000 5.381411 5.589671 6.660505 5.239552 2.432657 2.808522 4.865339 6.202140 0.000000 1.757579 2.687254 2.595717 2.577966 2.432904 1.404349 2.413976 3.780078 4.212799 0.000000 6.829679 6.948593 8.136562 6.584578 3.796014 4.299981 6.202109 7.448971 1.491459 5.704248 0.000000 4.544379 5.225837 5.124903 5.180182 1.404490 2.433029 1.395174 2.499907 3.723820 2.788836 4.949726 0.000000 5.851256 6.329265 5.649987 7.021295 4.577407 5.084811 2.513988 1.536297 6.889770 4.562652 8.084460 3.340155 0.000000 5.213648 5.597717 6.299392 5.353028 1.404383 2.432979 3.723813 4.949750 1.395119 3.712133 2.499884 2.450061 5.646071 0.000000 2.688097 3.636744 2.823475 3.709719 2.808474 2.432673 1.391607 2.497289 5.060442 1.395135 6.517471 2.414033 3.337845 4.212786 0.000000 7.535141 7.345072 8.845111 7.455379 4.577058 5.084540 6.889421 8.084219 2.513948 6.444741 1.536222 5.645768 8.457068 3.339988 7.230804 0.000000 3.101717 3.353737 4.489578 2.909876 2.432825 1.404357 4.212766 5.704305 2.413959 2.450045 3.779938 3.712157 6.445075 2.788713 3.723788 4.562400 0.000000 4.494023 4.606612 5.883763 4.168821 2.808406 2.432723 5.060445 6.517537 1.391607 3.723816 2.497143 4.212825 7.231184 2.413951 4.865339 3.337717 1.395139 0.000000 7.171721 7.702413 6.771455 8.351029 6.009256 6.563251 3.867590 2.537735 8.317565 5.978924 9.458149 4.692749 1.528603 7.023366 4.669848 9.827819 7.940579 8.719583 0.000000 9.020636 8.830062 10.346636 8.854366 5.992331 6.562959 8.293469 9.425901 3.867477 7.940044 2.537664 6.994900 9.792793 4.671642 8.707777 1.528517 5.994977 4.690537 11.104061 0.000000 8.053516 8.326051 7.634619 9.335296 6.998463 7.526404 5.033642 3.889199 9.195056 6.957244 10.284810 5.769935 2.520417 7.944157 5.733956 10.453234 8.844226 9.596341 1.520427 11.702867 0.000000 9.887522 9.486268 11.192366 9.846243 6.969432 7.525996 9.151376 10.225314 5.033539 8.843387 3.889071 7.893689 10.386990 5.735508 9.574942 2.520354 6.985068 5.767872 11.667394 1.520310 12.088638 0.000000 6.007421 6.907863 5.965590 6.834100 4.017875 4.784290 2.130364 1.097838 6.297811 4.501495 7.414980 2.639975 2.168587 4.965607 3.342469 8.108964 6.160402 6.804123 2.775708 9.350431 4.194764 10.197381 0.000000 5.133846 6.124357 4.726448 6.100827 4.517931 4.782443 2.128750 1.097721 6.937915 4.003913 8.243964 3.344097 2.169390 5.756766 2.636460 8.971995 6.163469 7.110135 2.751932 10.337414 4.162402 11.189633 1.747016 0.000000 7.090739 7.229238 8.453359 6.626753 4.519402 4.784427 6.939502 8.245395 2.130183 6.165511 1.097713 5.758137 8.973528 3.345248 7.111995 2.168584 4.005997 2.638459 10.367117 2.775725 11.243450 4.194728 8.232393 8.963621 0.000000 7.436472 7.716819 8.665167 7.214159 4.015028 4.781852 6.294960 7.412067 2.128329 6.157908 1.097957 4.962709 8.106393 2.637214 6.801382 2.169452 4.499533 3.340967 9.386647 2.752293 10.266349 4.162555 7.216426 8.228236 1.747424 0.000000 5.632635 6.274947 6.170741 6.241684 2.163079 3.421624 2.151299 2.698318 4.080335 3.877541 5.068110 1.088742 3.396850 2.690553 3.396938 5.694931 4.592219 4.853890 4.559540 6.911860 5.612693 7.775907 2.440142 3.666979 5.966739 4.874809 0.000000 6.211772 6.526711 6.235639 7.338323 4.320541 5.027833 2.766054 2.168871 6.449455 4.783811 7.528062 3.139355 1.097388 5.191258 3.762026 7.759054 6.322825 6.935219 2.159631 9.038712 2.759858 9.543773 2.516860 3.075364 8.485270 7.527271 2.989273 0.000000 5.330582 5.643169 5.025830 6.623555 4.760581 4.989943 2.741094 2.167033 7.046429 4.280080 8.319177 3.729877 1.097678 5.927197 3.116567 8.628216 6.287988 7.200803 2.157530 10.030268 2.733452 10.570298 3.073851 2.534349 9.168762 8.480925 4.042346 1.760382 0.000000 6.189722 6.590435 7.183947 6.387130 2.162968 3.421596 4.080244 5.067992 2.151343 4.592196 2.698453 2.690415 5.695032 1.088821 4.853809 3.396765 3.877497 3.396963 6.951528 4.521126 7.846587 5.549920 4.877553 5.965626 3.667679 2.437493 2.470657 5.115847 6.143103 0.000000 2.825428 3.805115 2.383086 3.985388 3.894358 3.426169 2.133011 2.673311 6.125970 2.171802 7.591808 3.386773 3.372100 5.298731 1.086230 8.287976 4.617718 5.844457 4.496427 9.774805 5.527110 10.612076 3.643917 2.414683 8.161324 7.884648 4.275901 4.051548 2.961788 5.918562 0.000000 7.211603 6.824178 8.563537 7.119511 4.800489 5.027661 7.090775 8.364860 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AuxInfo=1/0/N:22,21,20,19,16,13,11,8,18,17,14,12,15,9,7,5,6,10,2,3,4,1/E:(20,21)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:46SOO1O1C3C3C3CC3C3CC3CC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s7;;s1s6;s9;s5s7;s8;s5s9;s7s10;s11;s6;s9s17;s13;s16;s19;s20;s8;s8;s11;s11;s12;s13;s13;s14;s15;s16;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.863307 0.000000 1.618661 2.839879 0.000000 1.620782 2.808032 2.789486 0.000000 4.208274 4.647753 5.288452 4.811830 0.000000 2.893956 3.390311 4.187657 3.407829 1.454129 0.000000 4.123030 4.859645 4.417259 5.278873 2.485406 2.911549 0.000000 5.293220 6.027953 5.195433 6.551707 3.887364 4.429962 1.518967 0.000000 5.589767 5.696615 7.019525 5.603181 2.475584 2.873944 4.960504 6.327601 0.000000 1.886545 2.784585 2.864302 2.941867 2.432962 1.429080 2.434759 3.820511 4.298729 0.000000 7.062261 7.064163 8.522916 6.953535 3.877465 4.392611 6.327140 7.605627 1.519370 5.817791 0.000000 4.654923 5.224790 5.344123 5.554534 1.433436 2.497873 1.399484 2.557296 3.786215 2.772447 5.050870 0.000000 5.795846 6.136716 5.556182 7.251284 4.757793 5.209200 2.559835 1.554653 7.129192 4.515531 8.384215 3.526861 0.000000 5.378819 5.642009 6.606788 5.720941 1.433034 2.484953 3.792601 5.056568 1.398538 3.750618 2.551229 2.500240 5.895768 0.000000 2.758658 3.668447 3.000269 4.042594 2.848957 2.499303 1.433895 2.551492 5.160235 1.387479 6.647449 2.430239 3.272156 4.281988 0.000000 7.686946 7.309227 9.183531 7.656827 4.764551 5.172800 7.150661 8.412046 2.560748 6.557840 1.554704 5.916202 8.955596 3.541497 7.422154 0.000000 3.273847 3.482448 4.825967 3.194937 2.486488 1.432890 4.343516 5.862151 2.475004 2.549934 3.851956 3.796694 6.598380 2.837048 3.831725 4.526387 0.000000 4.666893 4.718466 6.216378 4.449531 2.837194 2.450085 5.155937 6.643411 1.436760 3.796706 2.558256 4.270588 7.408465 2.433925 4.948235 3.261735 1.393783 0.000000 7.148914 7.547674 6.684604 8.611725 6.197057 6.711249 3.933681 2.578072 8.562210 5.972361 9.763189 4.876259 1.545071 7.274988 4.658331 10.351240 8.116107 8.911470 0.000000 9.192364 8.812008 10.704828 9.067187 6.199705 6.675272 8.578782 9.785185 3.935819 8.075859 2.579964 7.289738 10.341583 4.883686 8.923300 1.545329 5.985983 4.656562 11.686637 0.000000 7.960207 8.062455 7.434890 9.512525 7.245318 7.691134 5.130476 3.958281 9.519797 6.935330 10.689253 6.020348 2.570841 8.285337 5.703909 11.094783 9.035714 9.835054 1.543660 12.419500 0.000000 10.013062 9.368229 11.525346 9.949716 7.260139 7.655458 9.555622 10.737726 5.132228 8.997562 3.960086 8.321795 11.114295 6.041378 9.854828 2.571810 6.931943 5.688154 12.453652 1.543711 13.030936 0.000000 6.199195 6.945508 6.215028 7.346666 4.097774 4.934883 2.161575 1.107029 6.394728 4.585020 7.533192 2.671226 2.181472 5.038673 3.448090 8.394315 6.334785 6.928659 2.811975 9.670781 4.244015 10.671421 0.000000 5.313618 6.295832 4.943921 6.528559 4.579610 4.918679 2.163736 1.108383 7.031264 4.096630 8.357416 3.354725 2.175968 5.816680 2.756857 9.257229 6.332437 7.226071 2.776397 10.644377 4.222389 11.651616 1.778772 0.000000 7.364828 7.479580 8.867569 7.010754 4.561317 4.878535 7.019976 8.343780 2.163141 6.293477 1.108932 5.797385 9.224501 3.339196 7.226025 2.175351 4.123767 2.773847 10.613987 2.780713 11.602044 4.220741 8.290501 9.007024 0.000000 7.712675 7.823298 9.084421 7.704400 4.088317 4.905625 6.392433 7.530010 2.165245 6.287589 1.107163 5.031774 8.351447 2.661229 6.932967 2.180928 4.630103 3.459491 9.634804 2.809200 10.598935 4.247482 7.297264 8.309225 1.778660 0.000000 5.752016 6.268142 6.395179 6.622376 2.178232 3.481312 2.158808 2.766396 4.106298 3.869795 5.133272 1.097394 3.690766 2.711173 3.428484 5.997569 4.662443 4.890530 4.840579 7.243452 5.995036 8.290171 2.436127 3.657331 5.945712 4.881761 0.000000 6.108645 6.189944 6.108356 7.544654 4.536575 5.142608 2.805155 2.186526 6.733567 4.696431 7.888704 3.381924 1.108556 5.506477 3.657887 8.320133 6.463345 7.126864 2.184820 9.663124 2.801947 10.347250 2.523929 3.091117 8.808114 7.828432 3.399569 0.000000 5.167049 5.401604 4.778057 6.711687 4.939497 5.084649 2.781486 2.189384 7.301148 4.179447 8.640953 3.916241 1.108839 6.190866 2.980153 9.148074 6.416268 7.372569 2.180250 10.597108 2.803920 11.313013 3.096677 2.542364 9.447501 8.745670 4.339315 1.774625 0.000000 6.343828 6.614131 7.467415 6.761613 2.179707 3.473333 4.110855 5.137298 2.164057 4.611322 2.766219 2.713897 5.965722 1.097432 4.898722 3.722656 3.934447 3.435643 7.219317 4.861141 8.235296 6.038933 4.889965 5.967913 3.640926 2.426737 2.461181 5.489565 6.438424 0.000000 2.810814 3.807744 2.429641 4.221380 3.944657 3.476940 2.204793 2.768187 6.226547 2.155816 7.723940 3.431546 3.258413 5.377671 1.095958 8.473583 4.705195 5.915788 4.454750 9.986070 5.428130 10.883490 3.808592 2.627770 8.276730 8.026952 4.346222 3.888959 2.714941 5.981102 0.000000 7.276873 6.748918 8.825419 7.152614 4.952111 5.049137 7.330526 8.677759 2.783178 6.386791 2.189102 6.217781 9.169440 3.937353 7.392525 1.108862 4.174891 2.964350 10.626706 2.180756 11.324166 2.797681 8.796190 9.481788 2.538937 3.096188 6.477236 8.572641 9.229349 4.376284 8.393071 0.000000 7.661747 7.163917 9.077591 7.861496 4.550420 5.106932 6.764759 7.930565 2.803526 6.414628 2.185963 5.541284 8.325690 3.405908 7.140751 1.108494 4.703274 3.635188 9.682570 2.184725 10.329254 2.810005 7.895961 8.853082 3.090497 2.526271 5.543682 7.597873 8.546749 3.451759 8.181962 1.774044 0.000000 2.841516 2.994955 4.456208 2.415163 3.479211 2.190177 4.999461 6.495668 3.463216 2.820634 4.719326 4.682568 7.172171 3.930108 4.204408 5.274056 1.093278 2.161309 8.684306 6.684040 9.554508 7.534668 7.087351 6.851496 4.840988 5.584472 5.625533 7.121704 6.841149 5.027492 4.894446 4.737868 5.521928 0.000000 5.267599 5.191421 6.868989 4.783078 3.933895 3.441605 6.229690 7.726049 2.187118 4.696845 2.743843 5.367292 8.469085 3.422076 5.930752 3.204088 2.154458 1.096769 9.982111 4.412807 10.873738 5.364325 8.023990 8.284334 2.622315 3.791697 5.968576 8.175920 8.386578 4.336118 6.847591 2.649002 3.824066 2.480629 0.000000 7.843897 8.307803 7.499543 9.230081 6.340223 7.061838 4.224181 2.797888 8.625004 6.490898 9.722015 4.943664 2.179647 7.274777 5.202830 10.357046 8.472585 9.137569 1.109344 11.612043 2.182171 12.421144 2.575739 3.084658 10.584908 9.468812 4.668093 2.543452 3.094689 7.058787 5.160371 10.743814 9.677232 9.142807 10.226474 0.000000 7.129440 7.729210 6.457402 8.558012 6.631630 7.015401 4.207853 2.804091 9.071222 6.122826 10.338092 5.322446 2.177808 7.802871 4.747903 11.027537 8.431530 9.325561 1.109217 12.394795 2.182212 13.229656 3.146280 2.543257 11.119451 10.237734 5.391647 3.096472 2.528857 7.817853 4.341866 11.268063 10.432547 8.920155 10.390272 1.775379 0.000000 9.397353 9.122965 10.950555 9.081014 6.624727 6.978017 9.075630 10.343688 4.206979 8.396753 2.799106 7.801566 11.010143 5.317496 9.334080 2.178204 6.138670 4.755827 12.382782 1.109362 13.191680 2.182133 10.247549 11.133922 2.540155 3.129983 7.818877 10.406391 11.239782 5.390467 10.390365 2.536288 3.096572 6.744204 4.318136 12.321293 13.027995 0.000000 9.706494 9.439242 11.163157 9.657926 6.339849 7.028955 8.634643 9.734789 4.230270 8.426792 2.807080 7.283715 10.325496 4.947218 9.145128 2.179627 6.517793 5.208763 11.590219 1.109241 12.354033 2.182243 9.495987 10.613874 3.102738 2.580541 7.074837 9.625554 10.693339 4.681857 10.229603 3.094899 2.537078 7.323823 5.130723 11.411130 12.320929 1.775017 0.000000 8.239840 8.154113 7.901172 9.787285 7.148319 7.695561 5.300612 4.281878 9.273508 7.103567 10.349313 5.979700 2.838866 8.057375 5.980072 10.632869 8.987983 9.673954 2.198321 11.902696 1.106204 12.424854 4.458136 4.789535 11.318568 10.232780 5.858184 2.617454 3.170895 7.937546 5.872542 10.893366 9.795233 9.567947 10.696775 2.548008 3.108704 12.735435 11.814584 0.000000 7.557584 7.558852 6.912602 9.151268 7.408439 7.651567 5.286606 4.285288 9.691185 6.765745 10.932317 6.297329 2.836564 8.538888 5.585357 11.289546 8.947865 9.851562 2.198060 12.670720 1.106226 13.236557 4.811879 4.457646 11.821776 10.951235 6.452072 3.159414 2.616812 8.622461 5.162692 11.412477 10.545155 9.352933 10.853177 3.108562 2.548360 13.423131 12.699435 1.785737 0.000000 8.944919 9.111501 8.323125 10.487960 8.238329 8.721539 6.066741 4.774582 10.526302 7.945925 11.672536 6.960744 3.534254 9.259154 6.671377 12.104693 10.085790 10.879920 2.202229 13.401039 1.105342 14.021462 4.934180 4.901709 12.584757 11.529008 6.859161 3.820044 3.818196 9.150369 6.338672 12.371191 11.329782 10.608863 11.929213 2.529021 2.528220 14.181028 13.288320 1.786994 1.786653 0.000000 9.744790 8.981531 11.285612 9.606994 7.426984 7.615701 9.734341 10.990061 5.285925 8.917594 4.282448 8.581008 11.331037 6.321697 9.876798 2.838502 6.749448 5.563000 12.726526 2.197815 13.269759 1.106314 11.031613 11.873754 4.445785 4.811073 8.683798 10.594589 11.423555 6.499723 10.865461 2.611207 3.173549 7.210088 5.089064 12.787012 13.474169 2.546981 3.108382 12.690594 13.385419 14.294645 0.000000 10.042725 9.301632 11.490897 10.155317 7.170970 7.660840 9.320284 10.413772 5.303602 8.943998 4.287534 8.108674 10.660745 6.010593 9.695322 2.838604 7.096244 5.955707 11.949955 2.198576 12.429835 1.106253 10.331518 11.382930 4.791902 4.471470 8.015050 9.821680 10.880608 5.920981 10.708757 3.157795 2.624865 7.756174 5.797217 11.905284 12.785611 3.108899 2.549829 11.758019 12.652470 13.401737 1.785496 0.000000 11.070883 10.455202 12.593286 10.952947 8.249356 8.685902 10.556873 11.714301 6.069006 10.047429 4.776889 9.289569 12.115043 6.976607 10.897574 3.535316 7.946686 6.661582 13.425433 2.202694 14.008824 1.105365 11.593048 12.630370 4.902969 4.935584 9.196841 11.335338 12.352905 6.894250 11.937771 3.814964 3.825370 8.542094 6.284558 13.344483 14.212522 2.529542 2.528355 13.380572 14.250185 14.979951 1.786953 1.786984 0.000000 2.359110 1.001739 3.090541 2.948662 5.602666 4.289938 5.804109 6.927238 6.487970 3.680338 7.803801 6.210930 6.994221 6.550383 4.548551 7.988836 4.193715 5.391197 8.352413 9.453119 8.799671 9.942923 7.877190 7.118313 8.140141 8.625349 7.262141 7.088235 6.186496 7.549568 4.549956 7.331231 7.901211 3.503116 5.711106 9.163857 8.476139 9.707312 10.149291 8.924918 8.211592 9.826539 9.464887 9.917379 11.016752 0.000000 0.2728282 0.1223439 0.0923874 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= 259 259 260 260 260 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17020 NPrTT= 84788 LenC2= 13651 LenP2D= 41261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.50D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 259 259 259 259 259 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1321.72701765273 -1321.76062723216 -0.033609579424 -1322.29123145019 -0.530604218037 -1322.41132412808 -0.120092677888 -1322.51331216806 -0.101988039975 -1322.51991866456 -0.006606496503 -1322.52081574472 -0.000897080166 -1322.52109334469 -0.000277599961 -1322.52112249490 -0.000029150219 -1322.52112424468 -0.000001749779 -1322.52103193313 0.000092311549 -1322.52103211534 -0.000000182206 -1322.52103217181 -0.000000056471 -1322.52103248324 -0.000000311431 -1322.52103251011 -0.000000026862 -1322.52103251133 -0.000000001222 -1322.52103251143 -0.000000000104 -1322.52103251147 -0.000000000037 -1322.52103251147 -0.000000000004 -1322.52103251 19 1.319373893967e+03 -6.953783968693e+03 2.384071771480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.02403286e-01 -2.69061063e+00 -4.74869027e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027944027 -0.088241388 -0.002250259 0.037571843 0.009163035 -0.081475077 -0.172613091 0.023587145 0.000425381 0.097745170 0.112577096 0.079764213 0.000546896 -0.013117340 0.003297019 0.003862467 0.021512319 -0.004455848 0.008371347 -0.023452994 0.012187745 -0.004673967 -0.002196792 0.003309025 0.004611304 -0.024506425 0.013076409 -0.018450311 -0.048797065 0.004139041 0.005008285 -0.001734710 0.003527866 -0.013269432 -0.002213631 -0.000436135 -0.003525950 0.000051187 0.005322409 0.013825374 0.000231814 -0.000430657 0.000453656 0.020957493 -0.008444711 0.003327047 -0.000178857 0.005294424 0.031551572 0.008475967 -0.008346256 -0.015350024 0.020598299 -0.008616005 0.001814242 0.000766571 -0.002996651 -0.002052492 0.000309661 -0.002974392 -0.004190355 -0.003971633 -0.001106166 0.005308922 -0.002394695 -0.001314344 0.001170935 -0.005936633 0.002838711 -0.006625846 0.002751947 0.000073628 0.005276076 0.004749409 0.000044096 0.001064304 -0.006485121 0.002762158 0.001113580 -0.004825493 0.002225182 0.005883484 -0.003357691 -0.002240602 -0.001106495 0.004768628 -0.005176759 0.000005680 -0.004877958 0.002044343 -0.004430377 0.006155071 -0.000820283 -0.000407891 0.004883588 -0.005095165 -0.004870373 -0.004590289 -0.002157454 -0.007627314 0.006193381 0.001056581 0.005270236 0.002790684 -0.000113095 0.001513189 -0.004057636 0.006931253 -0.004932544 0.004658488 0.004350908 0.004159468 0.005699104 0.004070121 -0.000590567 -0.003945367 0.007140653 0.004754887 -0.004418063 -0.003646985 -0.001613114 0.003942837 -0.005806522 -0.005920520 -0.004992589 -0.001312860 0.000521732 0.003925841 -0.006183833 -0.003773316 -0.005378994 -0.003233859 0.006942983 -0.003542156 -0.001412364 -0.003594726 -0.001536045 -0.003834884 0.172613091 0.024806414 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1322.61046657316 -1322.61052334695 -0.000056773790 -1322.61064444972 -0.000121102777 -1322.61059334999 0.000051099733 -1322.61064444039 -0.000051090399 -1322.61064795465 -0.000003514255 -1322.61064806898 -0.000000114337 -1322.61064810044 -0.000000031456 -1322.61064810827 -0.000000007833 -1322.61064810864 -0.000000000369 -1322.61064810868 -0.000000000039 -1322.61064810870 -0.000000000026 -1322.61064811 12 1.316823800607e+03 -6.828430159315e+03 2.323482238962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -88.317147 -18.799764 -18.781505 -18.781188 -9.969495 -9.945573 -9.938377 -9.936872 -9.935254 -9.927688 -9.926011 -9.917945 -9.917168 -9.916960 -9.910637 -9.906576 -9.900436 -9.899003 -9.897255 -9.896922 -9.885496 -9.885053 -7.907508 -5.927104 -5.926246 -5.924589 -1.000056 -0.915285 -0.896262 -0.822457 -0.778949 -0.746639 -0.730767 -0.721729 -0.700569 -0.690018 -0.657266 -0.650746 -0.639254 -0.592194 -0.591472 -0.556505 -0.547637 -0.544081 -0.524373 -0.522324 -0.489126 -0.474566 -0.468382 -0.456591 -0.439749 -0.424969 -0.421419 -0.415541 -0.407012 -0.399451 -0.393439 -0.389840 -0.385945 -0.373697 -0.368696 -0.367052 -0.365026 -0.363271 -0.353589 -0.341017 -0.336859 -0.332003 -0.321771 -0.313574 -0.309393 -0.303547 -0.302370 -0.293751 -0.292455 -0.285947 -0.284707 -0.284211 -0.282860 -0.275759 -0.269732 -0.260031 -0.252606 -0.243249 -0.231000 -0.212744 -0.118344 -0.094769 -0.060597 -0.057845 -0.021513 0.001164 0.012937 0.029468 0.051018 0.075881 0.078876 0.080481 0.081595 0.089661 0.102040 0.105283 0.115182 0.117128 0.121004 0.128922 0.129237 0.137495 0.144679 0.152578 0.154148 0.159875 0.161962 0.165071 0.168014 0.171140 0.174582 0.178281 0.179083 0.183760 0.185848 0.191684 0.194658 0.196480 0.211038 0.220548 0.222512 0.226409 0.235068 0.235713 0.242314 0.248811 0.257146 0.262106 0.262846 0.270784 0.271900 0.273442 0.275775 0.281721 0.291521 0.293872 0.306472 0.310696 0.318388 0.322279 0.322519 0.328357 0.332243 0.338445 0.341621 0.350154 0.359260 0.363411 0.369138 0.369798 0.380521 0.384031 0.386533 0.393451 0.403665 0.406327 0.414336 0.420130 0.424463 0.429634 0.446619 0.448062 0.461900 0.464280 0.474391 0.481291 0.489110 0.501640 0.504368 0.510737 0.519848 0.531423 0.538090 0.549597 0.571111 0.575887 0.585964 0.599282 0.608828 0.611091 0.618050 0.633186 0.636249 0.641538 0.651475 0.655768 0.704487 0.713893 0.732744 0.753620 0.765139 0.778237 0.792569 0.796508 0.811129 0.828292 0.839524 0.850166 0.852364 0.864200 0.890658 0.895445 0.917628 0.923124 0.926761 0.942712 0.970970 0.979868 0.995113 1.001620 1.006354 1.016712 1.020015 1.026952 1.039368 1.055118 1.070053 1.074543 1.075952 1.085248 1.087004 1.099331 1.107462 1.120046 1.136216 1.140181 1.161563 1.192056 1.196821 1.198088 1.200251 1.204190 1.240053 1.295304 1.307724 1.322698 1.330540 1.367894 1.378782 1.434383 1.442941 1.445886 1.478443 1.616021 5.021435 5.063865 5.109261 7.357550 22.294487 22.458133 22.507774 22.524658 22.561600 22.576123 22.603763 22.617216 22.622474 22.660088 22.661315 22.666407 22.670927 22.692240 22.725931 22.739666 22.772904 22.792714 41.356667 41.412932 41.458816 191.595700 121.098306 29.119337 29.118194 29.118539 15.951732 15.953167 15.953123 15.954865 15.952685 15.955085 15.953058 15.953384 15.954173 15.953113 15.956570 15.956628 15.958314 15.958385 15.958865 15.958869 15.957666 15.957651 18.408247 17.470856 17.476620 17.477429 2.579859 2.774771 2.868866 1.511530 1.501345 1.562768 1.516621 1.438149 1.502402 1.640174 1.804201 1.492647 2.101897 1.486923 1.477732 1.467148 1.732702 1.572320 1.236818 1.232960 1.386044 2.044065 1.389155 1.730908 1.432317 1.030677 0.966846 2.109584 1.520069 1.305848 1.214407 1.126160 1.039456 1.330515 1.934931 1.201594 1.146391 1.091814 1.320625 1.302720 1.154902 1.312913 1.318275 1.147224 1.229161 1.320326 1.233262 1.181807 1.237447 1.134874 1.220259 1.247777 2.044134 1.467490 2.026596 2.206713 2.308595 2.459851 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3572 -5.0459 0.2822 5.5765 -129.3869 -148.2300 -140.3652 11.4564 -1.0469 -9.9679 9.9405 -8.9027 -1.0378 11.4564 -1.0469 -9.9679 82.1090 -65.1303 31.3035 40.4817 -44.4720 31.1860 2.9636 24.4362 -13.7372 1.6868 -10657.3804 -4432.4018 -867.9491 170.2307 -48.5838 95.8053 -23.2102 -4.6784 68.1882 -2583.7256 -2003.8245 -718.8311 44.6005 10.7716 -43.8475 0 -1322.6106481 4.0E-9 1.454E-5 7.3905237,-6.6189086,-0.7716151,8.5175851,-0.7783535,-7.4108707 C01 [X(C18H24O3S1)] 0.9274077 -1.9851919 0.1110404 @ -0.000081462 -0.000047968 0.000054528 0.000039826 -0.000000013 -0.000023096 0.000060331 0.000004843 0.000023215 -0.000002991 0.000013361 -0.000012050 -0.000001423 -0.000002891 -0.000007225 0.000005135 -0.000006817 0.000001301 -0.000023070 0.000016765 0.000002905 0.000002684 -0.000004117 -0.000008071 0.000005483 0.000002331 0.000012060 -0.000030355 0.000054060 -0.000035847 0.000008211 -0.000013409 -0.000031969 0.000004147 0.000000635 0.000005548 0.000004253 0.000001659 -0.000000537 0.000004263 0.000003363 0.000008224 0.000011815 -0.000029289 0.000010389 -0.000007577 0.000007392 0.000022460 0.000015432 0.000004658 0.000005098 -0.000010050 0.000002570 -0.000001218 -0.000003713 0.000000619 0.000001522 0.000003865 0.000003108 -0.000007685 -0.000004137 -0.000000388 -0.000000807 -0.000000143 -0.000002457 0.000002838 0.000001201 -0.000002485 0.000003738 0.000000556 0.000005417 -0.000004035 -0.000003848 0.000003876 0.000007100 -0.000002136 -0.000003693 0.000001397 0.000002287 -0.000002768 -0.000003768 0.000001416 0.000000163 0.000002394 -0.000000536 -0.000004071 -0.000003832 -0.000001454 -0.000002786 -0.000003026 -0.000000667 0.000005434 -0.000001649 0.000003257 -0.000000680 -0.000003228 0.000000495 0.000000707 -0.000004004 -0.000004199 -0.000001365 0.000001093 0.000000145 -0.000001274 -0.000004935 -0.000000385 -0.000001407 -0.000000377 0.000000510 -0.000000212 0.000000201 0.000002040 -0.000000062 0.000002539 -0.000002675 -0.000001468 0.000002034 0.000001802 0.000002555 0.000000231 0.000000681 0.000001108 -0.000000464 0.000000816 -0.000002355 -0.000000875 -0.000001634 0.000000049 -0.000001741 0.000000718 -0.000001044 0.000000384 0.000001785 0.000002168 -0.000000113 -0.000000702 -0.000003821 -0.000010643 296.2557999999998 AuxInfo=1/0/N:22,21,20,19,16,13,11,8,18,17,14,12,15,9,7,5,6,10,2,3,4,1/E:(20,21)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:46SOO1O1C3C3C3CC3C3CC3CC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s7;;s1s6;s9;s5s7;s8;s5s9;s7s10;s11;s6;s9s17;s13;s16;s19;s20;s8;s8;s11;s11;s12;s13;s13;s14;s15;s16;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000032969 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H24O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2557999999998 0 1 AuxInfo=1/0/N:22,21,20,19,16,13,11,8,18,17,14,12,15,9,7,5,6,10,2,3,4,1/E:(20,21)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:46SOO1O1C3C3C3CC3C3CC3CC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s7;;s1s6;s9;s5s7;s8;s5s9;s7s10;s11;s6;s9s17;s13;s16;s19;s20;s8;s8;s11;s11;s12;s13;s13;s14;s15;s16;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-779.inp" -scrdir="/scratch/" chk=000032969-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000032969 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000049 0.085461 0.025303 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.866720e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1865.5134747827 276 636 276 86 86 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 46 46 46 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 0 296.2557999999998 AuxInfo=1/0/N:22,21,20,19,16,13,11,8,18,17,14,12,15,9,7,5,6,10,2,3,4,1/E:(20,21)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:46SOO1O1C3C3C3CC3C3CC3CC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s7;;s1s6;s9;s5s7;s8;s5s9;s7s10;s11;s6;s9s17;s13;s16;s19;s20;s8;s8;s11;s11;s12;s13;s13;s14;s15;s16;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.863308 0.000000 1.618661 2.839880 0.000000 1.620783 2.808032 2.789487 0.000000 4.208273 4.647753 5.288452 4.811830 0.000000 2.893956 3.390312 4.187658 3.407829 1.454128 0.000000 4.123030 4.859645 4.417260 5.278873 2.485405 2.911549 0.000000 5.293219 6.027952 5.195433 6.551707 3.887364 4.429962 1.518966 0.000000 5.589767 5.696615 7.019525 5.603181 2.475584 2.873944 4.960504 6.327601 0.000000 1.886544 2.784586 2.864302 2.941867 2.432961 1.429080 2.434760 3.820510 4.298729 0.000000 7.062261 7.064163 8.522916 6.953535 3.877465 4.392611 6.327140 7.605628 1.519370 5.817791 0.000000 4.654922 5.224789 5.344122 5.554533 1.433436 2.497873 1.399483 2.557296 3.786214 2.772446 5.050871 0.000000 5.795846 6.136716 5.556182 7.251285 4.757793 5.209199 2.559835 1.554652 7.129191 4.515531 8.384215 3.526861 0.000000 5.378818 5.642009 6.606788 5.720941 1.433034 2.484953 3.792601 5.056568 1.398538 3.750618 2.551230 2.500240 5.895768 0.000000 2.758657 3.668447 3.000269 4.042594 2.848957 2.499303 1.433895 2.551491 5.160235 1.387479 6.647450 2.430238 3.272156 4.281989 0.000000 7.686946 7.309227 9.183531 7.656826 4.764550 5.172800 7.150660 8.412046 2.560748 6.557840 1.554703 5.916202 8.955595 3.541496 7.422154 0.000000 3.273847 3.482448 4.825967 3.194936 2.486488 1.432890 4.343516 5.862151 2.475005 2.549934 3.851957 3.796694 6.598380 2.837048 3.831725 4.526387 0.000000 4.666893 4.718466 6.216379 4.449531 2.837194 2.450085 5.155936 6.643410 1.436760 3.796705 2.558256 4.270588 7.408465 2.433925 4.948235 3.261735 1.393783 0.000000 7.148913 7.547674 6.684603 8.611725 6.197057 6.711248 3.933681 2.578072 8.562209 5.972361 9.763188 4.876258 1.545071 7.274987 4.658331 10.351239 8.116106 8.911469 0.000000 9.192364 8.812008 10.704829 9.067187 6.199706 6.675272 8.578782 9.785185 3.935820 8.075860 2.579964 7.289738 10.341583 4.883686 8.923300 1.545330 5.985984 4.656562 11.686637 0.000000 7.960206 8.062455 7.434890 9.512525 7.245318 7.691134 5.130476 3.958281 9.519797 6.935330 10.689253 6.020348 2.570842 8.285337 5.703909 11.094783 9.035714 9.835054 1.543661 12.419501 0.000000 10.013062 9.368229 11.525347 9.949716 7.260139 7.655458 9.555622 10.737726 5.132229 8.997562 3.960085 8.321795 11.114294 6.041377 9.854829 2.571810 6.931943 5.688154 12.453652 1.543711 13.030936 0.000000 6.199195 6.945508 6.215028 7.346667 4.097774 4.934883 2.161575 1.107029 6.394728 4.585020 7.533193 2.671227 2.181472 5.038674 3.448090 8.394316 6.334786 6.928659 2.811974 9.670781 4.244016 10.671421 0.000000 5.313618 6.295832 4.943921 6.528559 4.579610 4.918679 2.163737 1.108383 7.031263 4.096630 8.357416 3.354725 2.175968 5.816680 2.756857 9.257228 6.332437 7.226071 2.776397 10.644377 4.222389 11.651616 1.778771 0.000000 7.364828 7.479580 8.867569 7.010754 4.561317 4.878535 7.019976 8.343780 2.163141 6.293477 1.108931 5.797386 9.224501 3.339196 7.226025 2.175351 4.123767 2.773848 10.613986 2.780713 11.602044 4.220741 8.290501 9.007024 0.000000 7.712675 7.823298 9.084421 7.704400 4.088316 4.905625 6.392432 7.530010 2.165244 6.287588 1.107163 5.031775 8.351446 2.661229 6.932967 2.180928 4.630103 3.459490 9.634803 2.809201 10.598936 4.247483 7.297264 8.309225 1.778659 0.000000 5.752016 6.268142 6.395179 6.622376 2.178232 3.481312 2.158807 2.766396 4.106297 3.869795 5.133273 1.097394 3.690765 2.711174 3.428484 5.997568 4.662444 4.890529 4.840579 7.243453 5.995036 8.290171 2.436127 3.657331 5.945712 4.881761 0.000000 6.108645 6.189944 6.108357 7.544654 4.536575 5.142608 2.805154 2.186526 6.733567 4.696432 7.888704 3.381924 1.108556 5.506477 3.657888 8.320132 6.463345 7.126864 2.184820 9.663124 2.801947 10.347249 2.523929 3.091117 8.808113 7.828431 3.399568 0.000000 5.167048 5.401603 4.778057 6.711687 4.939497 5.084649 2.781486 2.189384 7.301148 4.179448 8.640954 3.916240 1.108840 6.190866 2.980154 9.148074 6.416268 7.372569 2.180250 10.597108 2.803920 11.313012 3.096678 2.542364 9.447501 8.745670 4.339315 1.774626 0.000000 6.343828 6.614131 7.467415 6.761613 2.179708 3.473333 4.110855 5.137298 2.164057 4.611322 2.766220 2.713898 5.965722 1.097433 4.898722 3.722656 3.934447 3.435643 7.219316 4.861141 8.235296 6.038933 4.889965 5.967913 3.640926 2.426737 2.461181 5.489564 6.438424 0.000000 2.810814 3.807744 2.429641 4.221380 3.944656 3.476940 2.204793 2.768187 6.226546 2.155816 7.723940 3.431545 3.258414 5.377670 1.095957 8.473582 4.705195 5.915788 4.454750 9.986070 5.428130 10.883489 3.808591 2.627770 8.276730 8.026951 4.346222 3.888959 2.714941 5.981102 0.000000 7.276873 6.748917 8.825419 7.152613 4.952111 5.049137 7.330526 8.677759 2.783179 6.386791 2.189102 6.217781 9.169439 3.937353 7.392525 1.108863 4.174890 2.964349 10.626705 2.180757 11.324166 2.797681 8.796191 9.481788 2.538937 3.096189 6.477237 8.572641 9.229349 4.376284 8.393071 0.000000 7.661747 7.163916 9.077591 7.861496 4.550419 5.106932 6.764758 7.930565 2.803525 6.414628 2.185963 5.541284 8.325689 3.405908 7.140751 1.108494 4.703274 3.635187 9.682570 2.184725 10.329254 2.810006 7.895961 8.853082 3.090496 2.526271 5.543682 7.597873 8.546749 3.451758 8.181961 1.774044 0.000000 2.841517 2.994956 4.456209 2.415163 3.479210 2.190177 4.999461 6.495668 3.463216 2.820635 4.719325 4.682568 7.172171 3.930107 4.204409 5.274056 1.093277 2.161308 8.684306 6.684040 9.554508 7.534667 7.087351 6.851496 4.840988 5.584471 5.625532 7.121703 6.841149 5.027492 4.894446 4.737867 5.521927 0.000000 5.267599 5.191422 6.868990 4.783078 3.933895 3.441605 6.229690 7.726049 2.187118 4.696845 2.743843 5.367292 8.469084 3.422076 5.930753 3.204087 2.154458 1.096769 9.982110 4.412807 10.873738 5.364325 8.023990 8.284334 2.622315 3.791696 5.968576 8.175920 8.386578 4.336118 6.847591 2.649001 3.824065 2.480628 0.000000 7.843897 8.307803 7.499544 9.230082 6.340223 7.061839 4.224182 2.797889 8.625004 6.490898 9.722015 4.943664 2.179647 7.274777 5.202831 10.357046 8.472585 9.137569 1.109344 11.612043 2.182172 12.421144 2.575739 3.084658 10.584909 9.468812 4.668093 2.543452 3.094689 7.058787 5.160372 10.743815 9.677232 9.142807 10.226474 0.000000 7.129439 7.729210 6.457402 8.558012 6.631630 7.015401 4.207854 2.804092 9.071222 6.122826 10.338093 5.322446 2.177808 7.802871 4.747903 11.027537 8.431530 9.325561 1.109217 12.394795 2.182211 13.229656 3.146280 2.543257 11.119451 10.237734 5.391647 3.096472 2.528857 7.817853 4.341866 11.268063 10.432547 8.920156 10.390272 1.775380 0.000000 9.397353 9.122965 10.950556 9.081014 6.624727 6.978017 9.075630 10.343689 4.206980 8.396753 2.799106 7.801567 11.010143 5.317496 9.334080 2.178204 6.138670 4.755827 12.382782 1.109362 13.191681 2.182132 10.247550 11.133922 2.540155 3.129984 7.818878 10.406392 11.239782 5.390467 10.390365 2.536288 3.096572 6.744203 4.318136 12.321294 13.027996 0.000000 9.706494 9.439242 11.163157 9.657925 6.339849 7.028955 8.634643 9.734788 4.230270 8.426792 2.807079 7.283716 10.325495 4.947218 9.145128 2.179627 6.517793 5.208763 11.590218 1.109241 12.354034 2.182243 9.495987 10.613874 3.102737 2.580541 7.074837 9.625554 10.693339 4.681856 10.229602 3.094899 2.537077 7.323822 5.130722 11.411130 12.320929 1.775017 0.000000 8.239839 8.154112 7.901172 9.787285 7.148319 7.695561 5.300612 4.281878 9.273508 7.103567 10.349313 5.979700 2.838866 8.057376 5.980072 10.632869 8.987983 9.673953 2.198321 11.902696 1.106204 12.424854 4.458136 4.789535 11.318568 10.232780 5.858184 2.617455 3.170894 7.937546 5.872542 10.893366 9.795233 9.567947 10.696775 2.548009 3.108704 12.735436 11.814584 0.000000 7.557584 7.558852 6.912602 9.151268 7.408440 7.651568 5.286606 4.285288 9.691185 6.765746 10.932317 6.297329 2.836565 8.538888 5.585357 11.289547 8.947865 9.851562 2.198061 12.670720 1.106225 13.236557 4.811880 4.457646 11.821777 10.951235 6.452073 3.159415 2.616813 8.622461 5.162692 11.412477 10.545156 9.352934 10.853177 3.108563 2.548360 13.423132 12.699435 1.785737 0.000000 8.944917 9.111500 8.323124 10.487960 8.238328 8.721538 6.066741 4.774582 10.526302 7.945925 11.672536 6.960743 3.534254 9.259154 6.671377 12.104692 10.085790 10.879919 2.202229 13.401038 1.105341 14.021462 4.934180 4.901708 12.584756 11.529008 6.859160 3.820044 3.818195 9.150368 6.338671 12.371191 11.329781 10.608863 11.929212 2.529021 2.528220 14.181028 13.288319 1.786994 1.786652 0.000000 9.744791 8.981531 11.285613 9.606994 7.426984 7.615701 9.734341 10.990061 5.285926 8.917595 4.282448 8.581008 11.331037 6.321697 9.876799 2.838503 6.749448 5.563000 12.726526 2.197815 13.269759 1.106315 11.031613 11.873754 4.445786 4.811073 8.683798 10.594589 11.423555 6.499723 10.865460 2.611208 3.173550 7.210088 5.089064 12.787013 13.474169 2.546981 3.108382 12.690594 13.385419 14.294645 0.000000 10.042724 9.301632 11.490897 10.155316 7.170970 7.660840 9.320283 10.413772 5.303602 8.943998 4.287534 8.108673 10.660744 6.010592 9.695322 2.838604 7.096244 5.955706 11.949954 2.198576 12.429835 1.106253 10.331518 11.382929 4.791902 4.471471 8.015050 9.821679 10.880608 5.920980 10.708756 3.157795 2.624865 7.756173 5.797216 11.905284 12.785611 3.108899 2.549829 11.758019 12.652470 13.401736 1.785495 0.000000 11.070883 10.455202 12.593287 10.952947 8.249356 8.685903 10.556872 11.714301 6.069006 10.047429 4.776889 9.289569 12.115043 6.976607 10.897574 3.535316 7.946686 6.661582 13.425433 2.202693 14.008824 1.105366 11.593048 12.630370 4.902969 4.935584 9.196841 11.335338 12.352905 6.894250 11.937770 3.814965 3.825370 8.542093 6.284557 13.344483 14.212522 2.529542 2.528355 13.380572 14.250185 14.979950 1.786953 1.786984 0.000000 2.359110 1.001739 3.090541 2.948662 5.602666 4.289938 5.804109 6.927237 6.487971 3.680339 7.803800 6.210930 6.994222 6.550383 4.548551 7.988836 4.193714 5.391197 8.352413 9.453119 8.799671 9.942922 7.877191 7.118313 8.140141 8.625349 7.262141 7.088235 6.186496 7.549568 4.549956 7.331230 7.901211 3.503116 5.711106 9.163858 8.476139 9.707312 10.149290 8.924918 8.211593 9.826538 9.464887 9.917379 11.016752 0.000000 C18H24O3S 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 0 296.2557999999998 AuxInfo=1/0/N:22,21,20,19,16,13,11,8,18,17,14,12,15,9,7,5,6,10,2,3,4,1/E:(20,21)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:46SOO1O1C3C3C3CC3C3CC3CC3C3CC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;;s7;;s1s6;s9;s5s7;s8;s5s9;s7s10;s11;s6;s9s17;s13;s16;s19;s20;s8;s8;s11;s11;s12;s13;s13;s14;s15;s16;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2728282 0.1223439 0.0923874 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= 17020 NPrTT= 84788 LenC2= 13651 LenP2D= 41261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.50D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 259 259 259 259 259 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1321.79243514615 -1321.54401241785 0.248422728295 -1321.82986340853 -0.285850990681 -1321.14379787633 0.686065532203 -1322.49606474676 -1.352266870429 -1322.24171688085 0.254347865913 -1322.41741583534 -0.175698954494 -1322.59355015204 -0.176134316694 -1322.60945182654 -0.015901674506 -1322.61035693641 -0.000905109871 -1322.61050212540 -0.000145188984 -1322.61052119636 -0.000019070961 -1322.61065696008 -0.000135763723 -1322.61065542604 0.000001534046 -1322.61065728390 -0.000001857865 -1322.61065742243 -0.000000138529 -1322.61065767178 -0.000000249347 -1322.61065768518 -0.000000013406 -1322.61065768704 -0.000000001862 -1322.61065768717 -0.000000000125 -1322.61065768729 -0.000000000124 -1322.61065768724 0.000000000049 -1322.61065769 22 1.316823624966e+03 -6.828429636171e+03 2.323481878735e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510421. IVT= 250942 IEndB= 250942 NGot= 939524096 MDV= 208640504 LenX= 208640504 LenY= 208563887 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741273111. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 7.78D+02 1.45D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 4.85D+02 3.73D+00. 138 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 1.05D+00 1.90D-01. 138 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 6.11D-04 2.19D-03. 79 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 7.58D-08 2.13D-05. 12 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 6.70D-12 2.24D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 2.08D-15 4.72D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 646 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.327 -3.465 244.814 2.632 16.490 159.054 641.852 -23.104 478.188 5.207 32.262 295.455 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4322.200S Wed May 3 01:12:42 2017 -88.31715 -18.79977 -18.78151 -18.78119 -9.96950 -9.94558 -9.93839 -9.93688 -9.93526 -9.92769 -9.92602 -9.91796 -9.91718 -9.91697 -9.91064 -9.90658 -9.90043 -9.89900 -9.89725 -9.89692 -9.88550 -9.88505 -7.90751 -5.92710 -5.92625 -5.92459 -1.00006 -0.91529 -0.89626 -0.82247 -0.77896 -0.74664 -0.73077 -0.72173 -0.70057 -0.69002 -0.65727 -0.65075 -0.63926 -0.59220 -0.59147 -0.55651 -0.54764 -0.54408 -0.52437 -0.52232 -0.48913 -0.47457 -0.46838 -0.45659 -0.43975 -0.42497 -0.42142 -0.41554 -0.40701 -0.39945 -0.39344 -0.38984 -0.38595 -0.37370 -0.36870 -0.36706 -0.36503 -0.36327 -0.35359 -0.34102 -0.33686 -0.33201 -0.32177 -0.31357 -0.30940 -0.30355 -0.30237 -0.29375 -0.29246 -0.28595 -0.28471 -0.28421 -0.28286 -0.27576 -0.26973 -0.26003 -0.25261 -0.24325 -0.23100 -0.21274 -0.11835 -0.09477 -0.06060 -0.05785 -0.02152 0.00117 0.01293 0.02947 0.05102 0.07587 0.07887 0.08048 0.08159 0.08965 0.10203 0.10527 0.11518 0.11713 0.12099 0.12892 0.12924 0.13749 0.14467 0.15258 0.15414 0.15987 0.16196 0.16507 0.16801 0.17114 0.17458 0.17828 0.17908 0.18375 0.18584 0.19168 0.19465 0.19649 0.21104 0.22054 0.22249 0.22640 0.23506 0.23571 0.24230 0.24882 0.25716 0.26207 0.26283 0.27078 0.27189 0.27343 0.27577 0.28169 0.29152 0.29386 0.30649 0.31070 0.31836 0.32227 0.32249 0.32837 0.33223 0.33844 0.34160 0.35012 0.35923 0.36335 0.36913 0.36976 0.38050 0.38400 0.38652 0.39344 0.40365 0.40630 0.41431 0.42011 0.42445 0.42964 0.44663 0.44805 0.46190 0.46426 0.47437 0.48129 0.48911 0.50162 0.50431 0.51075 0.51986 0.53143 0.53808 0.54961 0.57113 0.57589 0.58596 0.59929 0.60884 0.61109 0.61804 0.63320 0.63624 0.64151 0.65148 0.65580 0.70448 0.71389 0.73274 0.75362 0.76515 0.77826 0.79259 0.79653 0.81113 0.82828 0.83952 0.85016 0.85237 0.86422 0.89066 0.89545 0.91764 0.92313 0.92677 0.94271 0.97098 0.97987 0.99511 1.00162 1.00636 1.01671 1.02001 1.02693 1.03936 1.05511 1.07006 1.07454 1.07596 1.08525 1.08701 1.09933 1.10746 1.12005 1.13621 1.14018 1.16157 1.19207 1.19683 1.19809 1.20026 1.20422 1.24004 1.29530 1.30772 1.32269 1.33054 1.36789 1.37878 1.43437 1.44294 1.44590 1.47844 1.61602 5.02143 5.06389 5.10924 7.35754 22.29448 22.45813 22.50777 22.52466 22.56159 22.57612 22.60376 22.61721 22.62247 22.66009 22.66132 22.66640 22.67093 22.69223 22.72592 22.73966 22.77290 22.79271 41.35667 41.41293 41.45882 191.59570 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 S O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.954429 -0.563196 -0.507028 -0.506273 0.401759 0.469511 0.567366 -0.568335 0.543591 -0.267397 -0.568025 -0.694986 -0.358219 -0.677111 -0.451484 -0.359812 -0.373245 -0.414764 -0.340254 -0.340863 -0.694407 -0.694473 0.210932 0.212163 0.207243 0.209818 0.252242 0.206933 0.212812 0.250059 0.298567 0.206715 0.208726 0.275931 0.240086 0.195596 0.197973 0.195471 0.196929 0.211302 0.214403 0.218542 0.211959 0.212108 0.218226 0.378478 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 S O O O C C C C C C C C C C C C C C C C C C 0.954429 -0.184718 -0.507028 -0.506273 0.401759 0.469511 0.567366 -0.145240 0.543591 -0.267397 -0.150964 -0.442743 0.061525 -0.427052 -0.152917 0.055628 -0.097313 -0.174678 0.053316 0.051537 -0.050160 -0.052180 0.00000 -9.33068679e-01 -1.98253651e+00 1.10188501e-01 3.40326592e+02 -3.46488049e+00 2.44814332e+02 2.63180890e+00 1.64897398e+01 1.59054155e+02 -8.8317 -1.5821 -0.0005 0.0011 0.0015 3.8248 11.1056 17.4106 34.3529 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9750 17.0483 34.2882 37.1014 56.0983 58.0745 64.0941 88.8056 106.1676 107.2569 119.8589 131.6193 150.5595 168.5486 195.5410 208.7283 216.8724 222.4685 231.4097 234.8733 253.5026 259.9492 287.0210 300.3546 315.2763 329.2681 340.3702 390.8371 398.8479 419.9218 451.9634 471.9828 495.0262 520.2198 529.2576 575.3101 609.8887 650.0135 662.6533 715.0722 732.0042 732.1610 775.4660 785.9953 788.9226 791.7056 804.6583 837.2960 843.0347 875.9664 892.9499 904.5165 918.0623 923.7567 925.4541 943.3587 946.5678 959.8982 975.9581 980.7977 1012.4073 1017.5974 1048.9414 1068.2883 1071.2176 1080.6502 1090.4073 1105.6926 1106.0391 1136.7410 1185.9877 1190.2716 1204.6855 1206.6599 1210.7687 1254.0105 1255.7004 1261.3704 1273.0508 1276.2111 1284.4408 1287.9916 1288.8711 1319.7512 1321.4856 1341.4626 1348.1896 1348.7651 1389.3478 1389.6031 1401.5396 1419.6588 1430.1954 1447.0224 1464.1983 1465.5186 1468.7611 1469.6627 1477.2144 1477.8245 1479.3642 1480.2114 1487.8236 1488.8025 1507.5231 1563.1264 1614.3175 1640.4051 2963.7129 2963.9991 2969.2697 2970.6686 2974.0345 2974.6298 2978.1050 2980.7348 3003.1437 3003.8755 3022.4362 3023.9700 3046.8771 3048.6270 3071.0423 3071.8432 3073.5684 3074.1396 3117.5008 3122.0501 3128.7811 3141.4040 3168.3973 3478.3793 3.2635 2.9729 5.0533 7.4955 4.0950 1.6974 1.7716 4.2246 2.7174 2.4438 4.1791 4.1577 4.8269 1.8467 2.7562 3.1895 3.6153 2.1984 1.2648 1.3071 4.2434 3.3501 4.3878 4.3174 4.2866 8.4676 3.6778 3.0417 3.1901 9.5238 3.1636 3.6653 5.0390 5.2581 7.8284 7.0035 4.3790 5.1180 3.0784 4.8557 1.0784 1.0755 3.1632 1.9421 1.2564 1.6915 4.3337 5.2246 2.0865 1.4877 1.7378 1.6476 1.3478 1.3466 1.4305 4.0642 2.0076 3.8341 1.8163 2.4113 3.9690 3.3530 1.1665 2.5708 2.6007 1.3887 1.4377 2.1417 2.1748 1.9359 1.4159 1.4860 1.5770 1.4668 2.1162 1.3185 1.3508 2.0452 1.2359 1.4294 1.5238 1.0783 1.0789 1.4075 1.4192 1.5530 1.5528 1.5501 1.2120 1.2105 4.1875 4.8477 3.9024 3.4592 1.0823 1.0814 1.0762 1.0791 1.0426 1.0422 1.0751 1.0771 1.0879 1.0913 3.4373 7.3166 6.3326 7.0120 1.0586 1.0587 1.0597 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