Gaussian 09 GINC-KIMIK2029 CBGUSER 000298568 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.2557999999998 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,9,10,13,15,14,16,7,8,11,12,5,6,2,3,4,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,20.1,21.1/rA:42SOO1O1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s5;s5;s1;s7;s8s9;s6;s6;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s7;s7;s8;s8;s9;s9;s10;s10;s2;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3317.inp" -scrdir="/scratch/" chk=000298568.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 000298568 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 3 4 5 8 6 32 6 7 23 11 12 9 24 25 10 26 27 10 28 29 30 31 13 15 14 16 17 33 18 34 19 35 20 36 21 37 22 38 21 39 22 40 41 42 1.4655 1.4549 1.7749 1.7627 1.4329 1.0158 1.5617 1.5325 1.1185 1.5257 1.5293 1.5282 1.1158 1.1123 1.5208 1.1112 1.1128 1.5313 1.1098 1.1073 1.1099 1.1115 1.3994 1.4051 1.4012 1.4024 1.3996 1.0908 1.3977 1.0938 1.3956 1.0929 1.3973 1.0888 1.397 1.0887 1.3981 1.0886 1.3993 1.0882 1.3989 1.0884 1.0883 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 6 1 1 1 6 6 7 2 2 2 5 5 11 5 5 5 9 9 24 1 1 1 10 10 26 7 7 7 10 10 28 8 8 8 9 9 30 6 6 13 6 6 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 8 5 8 8 32 6 7 23 7 23 23 5 11 12 11 12 12 9 24 25 24 25 25 10 26 27 26 27 27 10 28 29 28 29 29 9 30 31 30 31 31 13 15 15 14 16 16 17 33 33 18 34 34 19 35 35 20 36 36 21 37 37 22 38 38 21 39 39 22 40 40 19 41 41 20 42 42 119.0281 107.5903 108.131 106.6274 105.0359 110.2923 111.3909 110.5615 111.2314 109.517 108.624 108.0588 108.7721 107.5214 109.2045 105.4808 115.0961 110.2524 108.8425 113.9888 109.1625 108.8994 110.4637 109.3511 104.5385 112.4395 110.6259 109.9275 110.4903 109.7225 103.2467 111.7049 109.0234 110.795 109.3889 110.6278 105.0691 111.5419 109.5342 110.3157 109.8339 110.2125 105.2105 123.2551 117.2817 119.4001 120.1973 120.0156 119.7859 120.087 121.1644 118.7153 120.0448 119.428 120.5257 120.4214 119.2924 120.2862 119.9662 120.3063 119.7194 120.3159 119.5478 120.1319 120.1509 119.7975 120.0512 119.9794 119.9419 120.0786 120.199 119.8287 119.9711 119.7947 120.1399 120.0648 119.8507 120.1015 120.0469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 5 5 5 32 32 32 1 1 1 7 7 7 23 23 23 1 1 1 6 6 6 23 23 23 2 2 5 5 12 12 2 2 5 5 11 11 5 5 5 24 24 24 25 25 25 1 1 1 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 6 6 15 15 6 6 13 13 6 6 16 16 6 6 14 14 11 11 33 33 12 12 34 34 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 6 7 23 6 7 23 6 7 23 10 26 27 10 26 27 10 26 27 5 11 12 2 11 12 2 11 12 2 11 12 9 24 25 9 24 25 9 24 25 13 15 13 15 13 15 14 16 14 16 14 16 10 28 29 10 28 29 10 28 29 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 17 33 17 33 19 35 19 35 18 34 18 34 20 36 20 36 21 37 21 37 22 38 22 38 21 39 21 39 22 40 22 40 19 41 19 41 20 42 20 42 17 41 17 41 18 42 18 42 -38.1259 82.6481 -157.0876 90.6247 -148.6013 -28.337 -155.8544 -35.0804 85.1839 -79.6555 156.2816 42.8978 152.2725 28.2096 -85.1742 37.7393 -86.3237 160.2925 -67.6796 57.838 174.6682 65.2044 -56.7177 179.7132 -57.1097 -179.0318 57.3991 -174.9535 63.1243 -60.4447 49.5358 -74.5027 171.9272 171.4423 47.4038 -66.1663 -71.1678 164.7937 51.2235 -150.4762 32.4366 -29.467 153.4458 94.8459 -82.2413 3.1624 -176.4483 -112.6338 67.7555 120.2381 -59.3726 -66.8007 172.1889 57.0318 56.5345 -64.4759 -179.6331 171.056 50.0456 -65.1115 -53.3679 -175.1781 69.4681 70.7702 -51.04 -166.3938 -176.0367 62.1531 -53.2007 67.9726 -170.3907 -54.9224 -171.2297 -49.593 65.8753 -55.9541 65.6827 -178.849 -177.4519 4.6766 -0.4235 -178.2949 177.6476 -2.4051 0.4434 -179.6093 179.9412 -0.4961 -0.4472 179.1155 -179.863 1.1721 0.5247 -178.4403 0.2373 -179.0091 178.1605 -1.0859 0.0384 179.8051 -179.5195 0.2473 -0.2739 179.6476 179.7794 -0.2992 -0.1941 -179.8072 178.777 -0.8361 -0.0645 -179.7844 179.1775 -0.5424 0.2935 179.9477 -179.4726 0.1815 0.0827 179.8028 -179.8386 -0.1186 -0.2155 -179.8698 179.3971 -0.2573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 15576 NPrTT= 78336 LenC2= 14137 LenP2D= 44780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.83D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00392 0.00586 0.00623 0.00676 0.01076 0.01405 0.01612 0.01967 0.02068 0.02083 0.02093 0.02098 0.02101 0.02105 0.02109 0.02111 0.02115 0.02115 0.02116 0.02117 0.02121 0.02128 0.02148 0.02160 0.02374 0.02521 0.03435 0.03798 0.04284 0.04417 0.04652 0.04846 0.04986 0.05314 0.05973 0.06150 0.06467 0.06853 0.08105 0.08306 0.08343 0.08455 0.08671 0.08970 0.09138 0.09730 0.10012 0.11441 0.12137 0.12542 0.13870 0.15749 0.15990 0.15999 0.15999 0.16000 0.16001 0.16002 0.16009 0.16014 0.16052 0.16171 0.17236 0.19837 0.20118 0.21362 0.21999 0.22001 0.22049 0.22212 0.23153 0.23622 0.23867 0.24415 0.25904 0.27868 0.28484 0.28966 0.29157 0.29744 0.30414 0.31200 0.31677 0.32113 0.32254 0.32348 0.32398 0.32476 0.32589 0.32626 0.32864 0.34307 0.34423 0.34506 0.34914 0.34974 0.34980 0.35002 0.35017 0.35030 0.35082 0.35506 0.36394 0.41586 0.41761 0.41872 0.42006 0.43772 0.45372 0.45632 0.45735 0.45860 0.45935 0.45994 0.46199 0.47665 0.49170 0.53114 0.86285 RFO step: Lambda=-3.34428724D-07. 1 2 3 0.00135224 0.00000141 0.00000000 0.00000151 0.00000117 0.00000117 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3.14024 3.08552 3.80556 3.65721 2.76570 1.92137 2.96931 2.90747 2.08482 2.92498 2.93017 2.92305 2.08930 2.09290 2.88579 2.08316 2.08288 2.92370 2.08967 2.09712 2.09431 2.09147 2.67699 2.68011 2.67395 2.67892 2.66925 2.06886 2.67105 2.06538 2.66499 2.06765 2.66800 2.07103 2.66800 2.07023 2.67171 2.07118 2.67275 2.07089 2.67327 2.07091 2.07080 2.07086 2.10440 1.82972 1.85651 1.97449 1.83793 1.84218 1.86731 1.87998 1.89362 1.75173 1.97392 1.97526 1.97178 1.89101 1.93028 1.86645 1.99876 1.86017 1.91148 2.04521 1.88974 1.84603 1.92036 1.89931 1.85279 1.94352 1.79013 1.77925 1.99020 2.00213 1.93520 1.97629 1.87912 1.93011 1.89906 1.91659 1.85828 1.96502 1.87446 1.91581 1.92251 1.91983 1.86297 2.15923 2.04903 2.07297 2.09571 2.10377 2.08364 2.10345 2.11832 2.06094 2.09733 2.06611 2.11963 2.10708 2.06859 2.10749 2.10074 2.09930 2.08260 2.10118 2.08520 2.09666 2.10114 2.08820 2.09385 2.09768 2.08980 2.09571 2.09764 2.08989 2.09558 2.08399 2.09888 2.10027 2.08581 2.09981 2.09753 -0.78756 1.35499 -2.85719 1.53827 -2.60236 -0.53136 -2.74420 -0.60164 1.46936 -1.25449 2.89323 0.88858 2.77633 0.64086 -1.36379 0.68322 -1.45224 2.82629 -1.00311 1.20089 -3.00216 1.14852 -1.01503 -3.13150 -0.94390 -3.10745 1.05926 3.06859 0.90504 -1.21144 0.87021 -1.31324 2.99008 2.95480 0.77135 -1.20852 -1.05593 3.04381 1.06393 -2.67293 0.53657 -0.53047 2.67903 1.55756 -1.51613 0.10243 -3.05273 -1.91730 1.21073 2.19469 -0.96047 -1.20872 2.97436 0.95075 0.95934 -1.14076 3.11881 2.98259 0.88249 -1.14112 -0.99454 -3.11380 1.15037 1.02088 -1.09837 -3.11739 -3.00382 1.16011 -0.85890 1.24242 -2.94910 -0.90025 -2.95204 -0.86038 1.18848 -0.92444 1.16722 -3.06711 -3.07392 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0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00023 -0.00034 0.00049 0.00030 -0.00049 -0.00022 0.00030 0.00036 -0.00029 0.00039 0.00004 -0.00025 -0.00018 0.00014 0.00017 -0.00022 -0.00017 -0.00004 0.00010 -0.00008 0.00003 0.00013 0.00001 0.00004 -0.00014 -0.00049 -0.00026 0.00011 0.00014 0.00048 -0.00010 0.00004 0.00007 -0.00007 0.00011 -0.00012 -0.00003 -0.00045 0.00043 -0.00011 0.00013 0.00005 -0.00001 -0.00007 0.00006 -0.00001 -0.00016 0.00012 0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00010 0.00010 -0.00004 -0.00003 0.00006 0.00001 -0.00004 0.00003 -0.00003 0.00003 -0.00001 -0.00001 0.00005 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00003 -0.00002 -0.00001 -0.00194 -0.00185 -0.00198 -0.00170 -0.00161 -0.00174 -0.00226 -0.00217 -0.00230 0.00268 0.00292 0.00307 0.00241 0.00265 0.00280 0.00241 0.00264 0.00280 0.00165 0.00166 0.00173 0.00011 -0.00010 -0.00009 0.00021 -0.00001 0.00000 0.00066 0.00045 0.00045 0.00112 0.00114 0.00122 0.00140 0.00143 0.00151 0.00091 0.00093 0.00102 -0.00097 -0.00074 -0.00077 -0.00054 -0.00086 -0.00062 0.00047 0.00055 0.00043 0.00051 0.00060 0.00068 0.00026 0.00005 0.00008 0.00025 0.00004 0.00007 0.00012 -0.00010 -0.00007 -0.00111 -0.00129 -0.00145 -0.00168 -0.00185 -0.00201 -0.00122 -0.00140 -0.00156 -0.00030 0.00004 0.00012 -0.00011 0.00023 0.00032 -0.00014 0.00019 0.00028 0.00005 0.00015 -0.00019 -0.00009 -0.00007 0.00002 0.00016 0.00025 -0.00023 -0.00020 -0.00031 -0.00028 0.00016 0.00022 0.00024 0.00030 0.00012 0.00010 0.00003 0.00000 0.00014 0.00016 0.00010 0.00013 -0.00006 0.00001 -0.00015 -0.00008 0.00001 -0.00004 -0.00005 -0.00011 -0.00002 -0.00001 0.00001 0.00001 0.00011 0.00002 0.00009 -0.00001 -0.00001 -0.00002 -0.00008 -0.00009 -0.00019 -0.00009 -0.00013 -0.00003 3.14051 3.08624 3.80357 3.65754 2.76563 1.92139 2.96941 2.90759 2.08486 2.92509 2.93025 2.92305 2.08935 2.09283 2.88561 2.08317 2.08286 2.92379 2.08963 2.09717 2.09426 2.09152 2.67692 2.68017 2.67392 2.67894 2.66926 2.06889 2.67105 2.06540 2.66496 2.06763 2.66798 2.07100 2.66796 2.07023 2.67170 2.07118 2.67277 2.07089 2.67329 2.07091 2.07080 2.07086 2.10463 1.82938 1.85700 1.97479 1.83744 1.84197 1.86762 1.88034 1.89333 1.75212 1.97396 1.97501 1.97159 1.89116 1.93046 1.86622 1.99859 1.86013 1.91158 2.04514 1.88977 1.84616 1.92037 1.89935 1.85265 1.94304 1.78987 1.77936 1.99034 2.00261 1.93510 1.97633 1.87919 1.93004 1.89917 1.91647 1.85825 1.96457 1.87488 1.91570 1.92264 1.91987 1.86296 2.15917 2.04910 2.07297 2.09554 2.10389 2.08368 2.10346 2.11832 2.06092 2.09733 2.06611 2.11964 2.10708 2.06849 2.10759 2.10070 2.09927 2.08267 2.10119 2.08516 2.09669 2.10111 2.08823 2.09384 2.09766 2.08984 2.09567 2.09764 2.08991 2.09556 2.08400 2.09890 2.10024 2.08584 2.09979 2.09752 -0.78950 1.35314 -2.85917 1.53657 -2.60397 -0.53310 -2.74646 -0.60381 1.46706 -1.25181 2.89615 0.89165 2.77874 0.64351 -1.36099 0.68563 -1.44960 2.82909 -1.00147 1.20254 -3.00042 1.14863 -1.01513 -3.13160 -0.94369 -3.10746 1.05926 3.06925 0.90548 -1.21098 0.87133 -1.31209 2.99130 2.95620 0.77277 -1.20702 -1.05502 3.04474 1.06495 -2.67390 0.53584 -0.53124 2.67850 1.55670 -1.51675 0.10290 -3.05218 -1.91687 1.21124 2.19529 -0.95979 -1.20846 2.97441 0.95083 0.95959 -1.14072 3.11888 2.98271 0.88239 -1.14119 -0.99566 -3.11509 1.14893 1.01920 -1.10023 -3.11940 -3.00504 1.15872 -0.86046 1.24212 -2.94907 -0.90012 -2.95215 -0.86015 1.18880 -0.92459 1.16741 -3.06683 -3.07387 0.10168 -0.00130 -3.10893 3.07732 -0.07083 0.00039 3.13543 3.13137 -0.02593 0.00311 3.12899 -3.12199 0.05542 0.00621 -3.09957 0.00367 -3.11961 3.11240 -0.01089 -0.01136 3.12964 -3.13676 0.00424 -0.00184 3.13722 -3.13673 0.00234 -0.00734 -3.13580 3.09878 -0.02968 -0.00506 -3.13633 3.11810 -0.01317 0.01021 -3.14044 -3.13079 0.00175 0.00415 3.13541 -3.13490 -0.00364 -0.00088 -3.13343 3.12754 -0.00501 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000210 0.000025 0.008182 0.001352 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.932055e-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 1 1 1 1 2 2 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 3 4 5 8 6 32 6 7 23 11 12 9 24 25 10 26 27 10 28 29 30 31 13 15 14 16 17 33 18 34 19 35 20 36 21 37 22 38 21 39 22 40 41 42 1.6617 1.6328 2.0138 1.9353 1.4635 1.0167 1.5713 1.5386 1.1032 1.5478 1.5506 1.5468 1.1056 1.1075 1.5271 1.1024 1.1022 1.5472 1.1058 1.1097 1.1083 1.1068 1.4166 1.4183 1.415 1.4176 1.4125 1.0948 1.4135 1.093 1.4103 1.0942 1.4118 1.0959 1.4118 1.0955 1.4138 1.096 1.4144 1.0959 1.4146 1.0959 1.0958 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 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 3 3 3 4 4 5 6 1 1 1 6 6 7 2 2 2 5 5 11 5 5 5 9 9 24 1 1 1 10 10 26 7 7 7 10 10 28 8 8 8 9 9 30 6 6 13 6 6 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 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0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 3 3 3 4 4 4 8 8 8 3 3 3 4 4 4 5 5 5 32 32 32 1 1 1 7 7 7 23 23 23 1 1 1 6 6 6 23 23 23 2 2 5 5 12 12 2 2 5 5 11 11 5 5 5 24 24 24 25 25 25 1 1 1 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 6 6 15 15 6 6 13 13 6 6 16 16 6 6 14 14 11 11 33 33 12 12 34 34 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 6 7 23 6 7 23 6 7 23 10 26 27 10 26 27 10 26 27 5 11 12 2 11 12 2 11 12 2 11 12 9 24 25 9 24 25 9 24 25 13 15 13 15 13 15 14 16 14 16 14 16 10 28 29 10 28 29 10 28 29 9 30 31 9 30 31 9 30 31 8 30 31 8 30 31 8 30 31 17 33 17 33 19 35 19 35 18 34 18 34 20 36 20 36 21 37 21 37 22 38 22 38 21 39 21 39 22 40 22 40 19 41 19 41 20 42 20 42 17 41 17 41 18 42 18 -45.1239 77.6353 -163.705 88.1364 -149.1044 -30.4447 -157.2309 -34.4717 84.188 -71.877 165.7699 50.9118 159.0718 36.7188 -78.1394 39.1456 -83.2075 161.9344 -57.4742 68.8058 -172.0109 65.8054 -58.157 -179.422 -54.0814 -178.0437 60.6913 175.8172 51.8548 -69.4102 49.8594 -75.2429 171.3187 169.2973 44.1951 -69.2433 -60.5004 174.3973 60.9589 -153.1474 30.7433 -30.3935 153.4972 89.2415 -86.8678 5.8691 -174.9083 -109.853 69.3696 125.7467 -55.0307 -69.2546 170.4183 54.4741 54.9662 -65.3609 178.6949 170.89 50.5629 -65.3813 -56.9832 -178.4075 65.9115 58.4922 -62.9322 -178.6131 -172.1061 66.4696 -49.2114 71.1854 -168.971 -51.5803 -169.1395 -49.2959 68.0948 -52.9667 66.8769 -175.7323 -176.1227 5.8174 -0.0635 -178.1235 176.3216 -4.0596 0.0135 179.6323 179.4274 -1.4743 0.1958 179.2942 -178.8856 3.1627 0.3423 -177.6094 0.2032 -178.7463 178.3257 -0.6237 -0.6589 179.3059 -179.729 0.2358 -0.102 179.7489 -179.7123 0.1386 -0.4215 -179.6655 177.5496 -1.6944 -0.2889 -179.6976 178.6536 -0.7551 0.5785 -179.9346 -179.3862 0.1007 0.2384 179.6466 -179.612 -0.2038 -0.0394 -179.5269 179.2022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2557999999998 AuxInfo=1/0/N:21,22,17,19,18,20,9,10,13,15,14,16,7,8,11,12,5,6,2,3,4,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,20.1,21.1/rA:42SOO1O1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s5;s5;s1;s7;s8s9;s6;s6;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s7;s7;s8;s8;s9;s9;s10;s10;s2;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.093499 0.000000 1.465549 2.598244 0.000000 1.454921 4.101415 2.516731 0.000000 1.774882 2.416465 2.621113 2.597083 0.000000 2.745184 1.432862 2.920286 3.410544 1.561681 0.000000 2.732889 2.825516 3.342092 3.863284 1.532476 2.513150 0.000000 1.762706 4.427962 2.619691 2.560188 2.902997 4.230333 3.091771 0.000000 3.083667 4.187302 3.909001 4.131044 2.566766 3.906666 1.528234 2.523492 0.000000 2.732494 4.457250 3.323938 3.853412 3.130561 4.449539 2.532068 1.520812 1.531316 0.000000 3.189323 2.412294 3.288124 3.266784 2.605355 1.525725 3.912908 4.912775 5.158094 5.514436 0.000000 4.117825 2.358282 4.394184 4.727085 2.535923 1.529267 2.929328 5.399193 4.404095 5.334416 2.484676 0.000000 3.377243 3.687573 3.878067 2.846239 3.036871 2.574448 4.523532 5.011570 5.524952 5.863765 1.399398 3.393779 0.000000 5.069021 2.622960 5.071136 5.899639 3.560531 2.541161 3.460779 6.215588 4.940810 5.882759 3.570472 1.401178 4.675521 0.000000 4.239743 2.741104 3.893183 4.368270 3.839340 2.503511 4.981122 5.982057 6.306778 6.557990 1.405133 3.203363 2.421422 3.889102 0.000000 4.793811 3.682116 5.376963 5.081295 3.155136 2.539922 3.659468 6.012226 4.932184 6.034449 3.031653 1.402438 3.423161 2.425380 3.887325 0.000000 4.509806 4.794781 4.847767 3.724298 4.418198 3.848624 5.914463 6.130781 6.887712 7.124739 2.425097 4.572448 1.399637 5.769830 2.790888 4.489035 0.000000 6.352080 4.018537 6.451695 7.115698 4.729707 3.827101 4.482726 7.413559 5.850798 6.968796 4.723619 2.424407 5.689380 1.397654 4.983301 2.797654 6.700714 0.000000 5.186216 4.111648 4.859413 4.984478 5.002561 3.801415 6.269476 6.944777 7.526968 7.703938 2.430655 4.432678 2.798840 5.152913 1.395614 4.851960 2.419210 6.112231 0.000000 6.134188 4.775729 6.693530 6.454049 4.432009 3.825552 4.636046 7.243032 5.841929 7.095643 4.331348 2.424220 4.716464 2.796446 4.982124 1.397285 5.638103 2.420474 5.861753 0.000000 5.301134 4.967788 5.274104 4.717058 5.238397 4.329887 6.665406 7.011449 7.779887 7.954169 2.806353 4.999786 2.425820 5.972592 2.420253 5.106766 1.397017 6.886956 1.399343 6.153227 0.000000 6.807162 4.912304 7.154904 7.354435 5.086026 4.330714 4.985596 7.866938 6.252056 7.512484 5.034877 2.801449 5.709414 2.423062 5.451474 2.423987 6.647920 1.398135 6.427345 1.398894 6.969772 0.000000 2.393235 3.371493 3.534356 2.654481 1.118461 2.184655 2.168546 3.341999 2.904324 3.681877 2.870908 2.761661 2.843784 3.986114 4.247297 2.843120 4.202274 4.953152 5.253308 4.090624 5.236871 4.997107 0.000000 3.061883 2.342908 3.160403 4.387906 2.171612 2.633883 1.115750 3.469447 2.184644 2.765883 4.094008 3.097945 4.974985 3.249359 4.906235 4.148389 6.316880 4.364140 6.261178 5.066559 6.867482 5.157934 3.080201 0.000000 3.704141 3.267727 4.338403 4.666994 2.165616 2.785339 1.112284 4.121816 2.167758 3.484591 4.212350 2.579474 4.822101 2.974961 5.261033 3.092732 6.210716 3.726601 6.555418 3.819373 6.961138 4.093312 2.430540 1.762143 0.000000 2.392046 5.261805 3.533666 2.624762 3.361848 4.809741 3.647818 1.111203 2.871707 2.175030 5.370789 5.883156 5.195896 6.832680 6.557003 6.262583 6.256573 7.950306 7.423754 7.465773 7.294558 8.230896 3.442205 4.265210 4.534081 0.000000 2.383815 4.991705 2.765744 3.028034 3.840432 4.999066 4.054567 1.112804 3.485373 2.166432 5.544323 6.282619 5.653754 7.041236 6.464907 6.986396 6.638563 8.297978 7.340016 8.250466 7.419248 8.838504 4.360944 4.228888 5.127931 1.743503 0.000000 4.144182 4.810826 4.811945 5.239019 3.505278 4.674175 2.161659 3.473690 1.109785 2.169078 6.041512 4.926197 6.505450 5.211032 7.126353 5.455806 7.888316 5.950657 8.405130 6.164019 8.741459 6.389059 3.834110 2.539095 2.426715 3.809312 4.314635 0.000000 3.363966 4.869590 4.490029 4.060296 2.815745 4.283954 2.182466 2.753738 1.107295 2.183060 5.375972 4.699561 5.478325 5.432165 6.652943 4.923231 6.806149 6.241324 7.780427 5.803026 7.848414 6.405947 2.716024 3.109851 2.549946 2.659072 3.793823 1.759742 0.000000 3.704412 5.554032 4.310567 4.657006 4.169190 5.539720 3.485007 2.161806 2.174857 1.109857 6.590388 6.361377 6.853917 6.878965 7.655671 6.983634 8.091237 7.892958 8.778228 7.982676 8.973879 8.396314 4.584356 3.737698 4.308497 2.451697 2.511786 2.439374 2.559994 0.000000 3.033796 4.141252 3.112691 4.353515 3.462060 4.490950 2.748616 2.173071 2.180975 1.111548 5.614582 5.404689 6.189366 5.740056 6.471381 6.319694 7.432422 6.874990 7.666773 7.363588 8.093729 7.609519 4.259137 2.512798 3.728398 3.090231 2.466672 2.550879 3.104609 1.764841 0.000000 2.714893 1.015820 1.812131 3.732786 2.685409 2.036352 3.245876 4.062221 4.378837 4.296890 2.614158 3.276198 3.767827 3.636853 2.838808 4.514988 4.763902 5.030885 4.069300 5.696288 4.889973 5.911253 3.704075 2.741855 3.935226 4.971911 4.429465 5.093955 5.087239 5.377420 3.902080 0.000000 3.096330 4.087605 3.988348 2.390630 2.723591 2.822808 4.190478 4.506641 4.974978 5.381619 2.174405 3.585413 1.090802 4.962634 3.419939 3.410889 2.148461 5.926792 3.889064 4.706855 3.403948 5.824269 2.199363 4.855689 4.482129 4.495959 5.249556 5.980224 4.744276 6.288763 5.886906 4.195167 0.000000 5.022342 2.205530 4.736812 6.024476 3.765220 2.732851 3.538217 6.119370 4.989090 5.719397 3.816548 2.160061 5.085436 1.093837 3.934843 3.413616 6.163918 2.168629 5.254796 3.890221 6.237916 3.417494 4.447639 2.985674 3.299579 6.882211 6.823140 5.217724 5.670644 6.721697 5.375014 3.147424 5.455303 0.000000 4.610671 2.380900 4.014085 5.033690 4.130671 2.670172 5.000542 6.266672 6.398159 6.644203 2.161336 3.207538 3.408647 3.493425 1.092855 4.162300 3.883723 4.599615 2.163435 5.125335 3.413039 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0.22365 0.50978 0.19175 0.51383 0.21270 0.52052 0.23796 0.51991 0.24955 0.51961 0.25029 0.52000 0.25296 0.51972 0.25062 0.51986 0.25043 0.51963 0.24905 -0.2619 4.7161 1.5294 4.9648 -130.7769 -127.7109 -134.5470 -13.4127 -1.3280 1.4951 0.2347 3.3007 -3.5354 -13.4127 -1.3280 1.4951 62.3276 -38.3803 -25.8127 22.1325 76.2011 -9.0427 46.6758 -6.4406 -14.1649 -2.8819 -3963.2980 -3238.3579 -864.5244 89.3867 42.9103 30.2066 65.1506 29.2421 91.1441 -1257.3914 -872.0776 -694.4630 58.4030 -24.9036 46.7680 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:21,22,17,19,18,20,9,10,13,15,14,16,7,8,11,12,5,6,2,3,4,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,20.1,21.1/rA:42SOO1O1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s5;s5;s1;s7;s8s9;s6;s6;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s7;s7;s8;s8;s9;s9;s10;s10;s2;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.228010 0.000000 1.661744 2.700850 0.000000 1.632785 4.400459 2.861386 0.000000 2.013816 2.461437 2.920704 3.050362 0.000000 2.906900 1.463546 3.152626 3.763835 1.571293 0.000000 2.896297 2.927821 3.503594 4.245460 1.538568 2.594790 0.000000 1.935310 4.664349 2.884373 2.842471 3.144900 4.464033 3.200692 0.000000 3.235774 4.306969 4.059334 4.488218 2.633280 4.009906 1.546809 2.557466 0.000000 2.868779 4.612665 3.451704 4.150618 3.270375 4.594969 2.583480 1.527093 1.547155 0.000000 3.286526 2.476207 3.560657 3.491130 2.623634 1.547831 3.988299 5.133712 5.245843 5.650692 0.000000 4.299824 2.422533 4.626047 5.113847 2.502745 1.550580 3.000453 5.611649 4.492582 5.463797 2.530602 0.000000 3.502759 3.776597 4.249547 3.085028 3.073075 2.614704 4.584656 5.246682 5.601119 6.007412 1.416603 3.407934 0.000000 5.245110 2.695169 5.247005 6.285627 3.514733 2.570124 3.492543 6.401888 4.986203 5.976190 3.664133 1.414993 4.732583 0.000000 4.290443 2.805447 4.071242 4.479641 3.871494 2.535304 5.087118 6.194695 6.416369 6.701809 1.418252 3.303206 2.439734 4.069955 0.000000 4.990370 3.759223 5.659613 5.482177 3.139628 2.578308 3.747054 6.227187 5.038188 6.175502 3.057862 1.417623 3.393453 2.445463 3.962477 0.000000 4.608678 4.900179 5.217546 3.834886 4.469417 3.901640 5.989574 6.366012 6.971069 7.276919 2.456463 4.606692 1.412508 5.860495 2.816682 4.466746 0.000000 6.544338 4.105801 6.644923 7.524655 4.688268 3.872570 4.516862 7.592429 5.891113 7.055392 4.828251 2.451586 5.743612 1.413458 5.187623 2.820913 6.788366 0.000000 5.232804 4.197104 5.073694 5.026652 5.051475 3.848623 6.381580 7.167478 7.640797 7.859464 2.458480 4.528974 2.820827 5.338519 1.410251 4.912352 2.440181 6.323504 0.000000 6.339145 4.870771 6.973276 6.866264 4.410808 3.878418 4.710380 7.440271 5.927595 7.218107 4.389615 2.454869 4.705587 2.825606 5.109352 1.411847 5.634847 2.443414 5.975226 0.000000 5.373717 5.076593 5.581797 4.758291 5.299892 4.390689 6.769394 7.249087 7.887274 8.118620 2.846100 5.072961 2.450740 6.121603 2.448499 5.129188 1.411843 7.046655 1.414358 6.211132 0.000000 7.016817 5.014692 7.401384 7.780047 5.057597 4.390218 5.041997 8.055062 6.313263 7.615782 5.129969 2.839734 5.740442 2.453237 5.637331 2.450095 6.700581 1.413809 6.611192 1.414635 7.094681 0.000000 2.464174 3.442454 3.750015 2.960812 1.103237 2.247323 2.215715 3.421006 2.951017 3.728473 2.873739 2.858198 2.814831 4.070317 4.269311 2.972105 4.177136 5.057551 5.267916 4.221113 5.237107 5.123739 0.000000 3.177924 2.439775 3.223838 4.709740 2.157852 2.696963 1.105608 3.560518 2.187790 2.799083 4.170230 3.170844 5.040396 3.301605 5.022347 4.232451 6.403549 4.424089 6.388441 5.150747 6.986815 5.235736 3.101552 0.000000 3.866559 3.367856 4.506315 5.061229 2.126020 2.857424 1.107516 4.213376 2.173620 3.519321 4.282058 2.651447 4.857600 3.001875 5.378896 3.184830 6.261837 3.756561 6.673328 3.897465 7.054968 4.148969 2.504061 1.769304 0.000000 2.426726 5.354238 3.743465 2.777307 3.434989 4.873439 3.636338 1.102362 2.856064 2.217712 5.406373 5.921639 5.240246 6.857201 6.590838 6.297612 6.302936 7.965762 7.463760 7.483883 7.344523 8.246155 3.350165 4.252658 4.498225 0.000000 2.417269 5.172046 2.909112 3.110616 4.026464 5.168468 4.143725 1.102214 3.541759 2.225826 5.696544 6.445735 5.829644 7.194947 6.602808 7.150099 6.817592 8.450444 7.489644 8.407250 7.592134 8.996146 4.379030 4.308130 5.204573 1.815527 0.000000 4.285948 4.906671 4.914407 5.589902 3.537053 4.751657 2.157210 3.490518 1.105804 2.172476 6.112246 4.988814 6.561582 5.222496 7.226829 5.540664 7.954239 5.954972 8.510338 6.227289 8.836130 6.419574 3.883187 2.527631 2.412903 3.808648 4.371736 0.000000 3.504532 4.982610 4.677895 4.410879 2.875590 4.381220 2.198033 2.757555 1.109749 2.188408 5.445488 4.781859 5.529066 5.472530 6.741470 5.026110 6.857138 6.276536 7.866863 5.883587 7.923229 6.460916 2.759783 3.111008 2.556340 2.603564 3.821356 1.774891 0.000000 3.840338 5.704706 4.430871 4.943785 4.308676 5.682879 3.528879 2.138309 2.191656 1.108260 6.727702 6.482544 7.002385 6.955907 7.799446 7.119287 8.249152 7.957636 8.935159 8.093134 9.142120 8.479382 4.638870 3.763195 4.332296 2.546975 2.579646 2.445626 2.575434 0.000000 3.097291 4.256153 3.107009 4.573617 3.548604 4.590160 2.774008 2.167984 2.188559 1.106757 5.712858 5.503446 6.297632 5.816719 6.582545 6.429090 7.555370 6.952593 7.793871 7.466010 8.231162 7.702091 4.265823 2.532587 3.750459 3.117550 2.510956 2.563852 3.104133 1.777567 0.000000 2.644401 1.016746 1.753222 3.855653 2.587741 2.011300 3.140312 4.102880 4.275500 4.236750 2.709207 3.301078 3.872646 3.698493 3.013821 4.544229 4.927977 5.110556 4.285991 5.751630 5.104729 5.990635 3.594526 2.636386 3.852002 4.884339 4.439112 4.975505 4.979669 5.318878 3.812805 0.000000 3.271712 4.182495 4.405021 2.750839 2.768799 2.869605 4.236109 4.751862 5.043102 5.528945 2.195458 3.574467 1.094794 4.976706 3.444782 3.350590 2.156318 5.926573 3.914824 4.647499 3.427608 5.798341 2.156751 4.902805 4.485994 4.556348 5.444532 6.024296 4.787352 6.443814 5.996749 4.259637 0.000000 5.164589 2.251160 4.841547 6.367616 3.708882 2.738218 3.542355 6.285251 5.009656 5.790835 3.905872 2.160301 5.151804 1.092951 4.117186 3.426823 6.271960 2.191862 5.452914 3.918327 6.404944 3.451762 4.496453 3.014032 3.298392 6.899784 6.963715 5.204445 5.686422 6.776983 5.434255 3.210129 5.481349 0.000000 4.631619 2.408822 4.073991 5.129474 4.148344 2.686195 5.110452 6.451281 6.508312 6.771273 2.165762 3.334678 3.425094 3.724542 1.094151 4.274554 3.910744 4.867006 2.182630 5.304909 3.444572 5.560054 4.763023 4.818674 5.391373 6.996801 6.822926 7.210331 6.993156 7.877220 6.484863 2.714637 4.345491 3.530480 0.000000 4.740020 4.176757 5.640994 4.920873 3.102630 2.786081 4.017536 6.011758 5.143849 6.193544 2.861807 2.185759 2.726340 3.441984 3.939296 1.095939 3.737271 3.916246 4.695791 2.170250 4.616751 3.437711 2.608166 4.672605 3.626200 5.926354 6.925284 5.796458 4.947382 7.114334 6.583590 4.788836 2.504377 4.333671 4.510331 0.000000 5.143946 5.874204 5.955949 4.092082 5.109261 4.783591 6.627967 6.738895 7.456157 7.754508 3.443811 5.433662 2.172107 6.750424 3.912035 5.092430 1.095519 7.608799 3.435903 6.190596 2.178584 7.374971 4.620269 7.162666 6.885727 6.506590 7.184195 8.465823 7.193624 8.652604 8.153575 5.863051 2.466947 7.233567 5.006019 4.205058 0.000000 7.353336 4.708705 7.288380 8.438700 5.566390 4.744334 5.214534 8.323885 6.532147 7.657138 5.742872 3.441728 6.751469 2.175236 5.956667 3.916895 7.775711 1.096022 7.095023 3.438073 7.932512 2.179042 6.032393 4.952049 4.470111 8.776183 9.142871 6.455271 7.017105 8.519595 7.441584 5.700144 6.977208 2.525841 5.477444 5.012105 8.633889 0.000000 6.123189 4.811570 5.740233 5.970612 6.000785 4.707836 7.253073 8.053432 8.549371 8.715120 3.447627 5.312980 3.916674 5.925799 2.173215 5.771663 3.435553 6.852381 1.095870 6.727302 2.180555 7.221927 6.302089 7.142204 7.543221 8.421159 8.300456 9.383023 8.847854 9.797919 8.551474 4.889529 5.010633 5.933287 2.513280 5.658722 4.345477 7.511706 0.000000 7.025793 5.863130 7.814261 7.371875 5.147028 4.751868 5.511317 8.075959 6.591635 7.922981 5.076428 3.445187 5.125350 3.921448 5.832865 2.174714 5.911253 3.438462 6.533423 1.095878 6.571545 2.180731 4.752202 6.074898 4.680857 7.986411 9.071746 6.898674 6.383991 8.744615 8.279721 6.698212 4.960798 5.014101 6.156346 2.492408 6.301094 4.346615 7.305071 0.000000 6.333944 6.135959 6.523099 5.562623 6.368835 5.486272 7.851990 8.179384 8.936523 9.125337 3.941904 6.125256 3.444086 7.147264 3.442716 6.098182 2.180192 8.010406 2.183311 7.097948 1.095819 7.997461 6.254464 8.076141 8.136351 8.229474 8.461296 9.902246 8.934613 10.129075 9.249220 6.129269 4.327639 7.435557 4.353571 5.541731 2.513938 8.878601 2.517017 7.366508 0.000000 8.088684 6.074413 8.484212 8.838353 6.112153 5.486069 6.007752 9.061600 7.197013 8.556328 6.188981 3.935580 6.744669 3.446879 6.642618 3.443364 7.637261 2.182563 7.545935 2.181906 8.006874 1.095852 6.128434 6.200360 5.047709 9.222407 10.023485 7.201642 7.306034 9.369484 8.652870 7.060073 6.780558 4.361677 6.545537 4.341331 8.263163 2.514362 8.103318 2.514597 8.856505 0.000000 0.3186015 0.2535184 0.1703833 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= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15576 NPrTT= 78336 LenC2= 14031 LenP2D= 44163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.65D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 42 MxSgA2= 42. 1 Closed 1 0 1 -1319.48909290332 -1319.53797308617 -0.048880182849 -1319.98630223011 -0.448329143935 -1320.02423414535 -0.037931915245 -1320.12409441927 -0.099860273917 -1320.13148051004 -0.007386090768 -1320.13285342723 -0.001372917187 -1320.13303475621 -0.000181328984 -1320.13305189201 -0.000017135796 -1320.13294592851 0.000105963493 -1320.13294526412 0.000000664390 -1320.13294676532 -0.000001501194 -1320.13294691039 -0.000000145075 -1320.13294699644 -0.000000086045 -1320.13294700100 -0.000000004561 -1320.13294700117 -0.000000000168 -1320.13294700124 -0.000000000073 -1320.13294700123 0.000000000012 -1320.13294700 18 1.316505207854e+03 -7.281938209060e+03 2.551617401352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03053783e-01 1.85547304e+00 6.01712328e-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 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 0.010593352 0.091350272 0.032133286 -0.003871711 -0.000887973 -0.032827088 -0.010185532 -0.052985042 -0.166306339 -0.032855206 -0.122677492 0.133734135 0.061345849 0.035957088 0.018251893 -0.001980267 -0.009051302 -0.005763046 0.010159822 0.011852272 -0.007096778 -0.055317413 0.049673825 0.008541894 0.002415818 0.014150128 -0.000519501 -0.006413918 0.014192842 -0.007157524 -0.000466743 0.003107690 0.000798289 -0.007039642 -0.000486842 0.002418401 -0.001516798 0.003030510 0.008688949 -0.004387078 0.001255253 -0.012135328 0.003346001 0.001989015 -0.008926224 -0.003375659 -0.001038650 0.004599790 -0.001820679 -0.001257708 0.008423825 0.004733818 0.002931529 -0.005808626 0.002971656 -0.004635798 -0.005892819 0.002922841 -0.000481436 0.009489358 0.000913118 -0.010299366 0.002501211 0.009889292 0.004598649 0.001452385 -0.011127400 -0.002586713 -0.007192890 -0.002278883 -0.000871625 0.005701331 -0.003815486 -0.003910185 0.001182797 0.011588244 -0.004645092 -0.001616329 0.010542727 -0.007954494 -0.002836903 -0.000203917 -0.002529308 -0.000934674 -0.001187121 -0.001854107 0.001924113 -0.000049600 -0.003241693 0.000992297 0.001962011 -0.000885423 0.002338090 0.006827827 0.006792223 0.011397606 0.000130281 0.000139824 0.001446965 -0.001107117 -0.000802005 0.001890314 0.000064211 0.000969083 -0.000402540 -0.001789776 -0.002856505 0.003860884 -0.001442685 -0.001691011 0.004138865 0.002469803 0.002118026 -0.003745433 0.001992599 -0.003220384 -0.003578436 0.002131610 -0.000161639 0.004637332 0.000296359 -0.005195463 0.001210832 0.004935390 0.002099026 0.000985635 0.166306339 0.026592704 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1320.21931916167 -1320.21935170463 -0.000032542964 -1320.21934484383 0.000006860806 -1320.21935241854 -0.000007574717 -1320.21960431563 -0.000251897087 -1320.21960398504 0.000000330588 -1320.21960451619 -0.000000531150 -1320.21960493136 -0.000000415165 -1320.21960507763 -0.000000146274 -1320.21960508002 -0.000000002389 -1320.21960508053 -0.000000000506 -1320.21960508051 0.000000000020 -1320.21960508054 -0.000000000032 -1320.21960508 13 1.314449882637e+03 -7.151349800421e+03 2.487900601248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 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 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 -88.277817 -18.759671 -18.758048 -18.747776 -9.987274 -9.970897 -9.959645 -9.933163 -9.925763 -9.922939 -9.921224 -9.911999 -9.910513 -9.909722 -9.909580 -9.908632 -9.902506 -9.901460 -9.899277 -9.898845 -9.898025 -9.894376 -7.870547 -5.890731 -5.888507 -5.887120 -0.958448 -0.926829 -0.868280 -0.787613 -0.776510 -0.769721 -0.737437 -0.704009 -0.685811 -0.677183 -0.671487 -0.667091 -0.619559 -0.594595 -0.581750 -0.552953 -0.539674 -0.537521 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3.089184 2.989840 2.978875 3.108098 2.948294 2.987580 3.001529 2.963688 2.703912 2.729591 2.762960 2.877862 2.692235 2.857436 2.719909 2.667130 2.796183 2.857507 2.805666 2.826225 2.805285 3.171326 2.956267 2.878268 2.927036 3.204720 2.944699 3.863519 3.596887 3.159924 3.419496 4.178595 5.298496 13.876217 13.873794 13.813049 29.742067 57.409686 57.405822 57.416798 57.411924 57.407009 57.408819 57.406648 57.401964 57.397200 57.384828 57.396346 57.384339 57.397443 57.398748 57.399846 57.393213 57.382196 57.386941 105.854164 105.853124 105.842809 495.373115 1.314449882637D+03 PT8764.900S 2018-04-19T00:53:35.000+02:00 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 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 1.144138 -0.495746 -0.629072 -0.589168 -0.617926 0.089678 -0.380020 -0.618846 -0.415737 -0.388710 0.397638 0.385286 -0.366745 -0.393976 -0.397373 -0.379796 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|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 0.74106 1.22733 0.97823 1.00527 1.13121 0.62639 1.79858 1.79688 1.79540 0.21009 0.20944 0.20870 0.70812 0.69481 0.68510 0.54931 0.43309 0.28992 1.13230 0.85944 0.93552 0.94423 1.13700 1.31540 0.99697 0.34226 0.51272 0.30728 1.13281 0.85901 0.96917 1.02182 1.23563 1.22195 0.81532 0.52221 0.52338 0.28411 1.13287 0.85890 0.97863 1.02353 1.21134 1.04202 1.00526 0.49400 0.39146 0.39843 1.17459 0.81373 0.72527 0.77109 0.71977 0.87094 0.93204 0.13436 0.08875 0.26615 1.17446 0.81368 0.72729 0.65029 0.87183 0.89884 0.73928 0.05906 0.03383 -0.01760 1.17424 0.81416 0.71862 0.64892 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0.05959 0.05244 1.17441 0.81412 0.75396 0.53463 0.88299 0.79722 0.92513 0.06976 0.17404 0.12326 1.17442 0.81415 0.75570 0.54036 0.76914 0.93271 0.90009 0.21791 0.13890 -0.00115 1.17442 0.81416 0.75531 0.53979 0.89970 0.79902 0.90263 0.16207 0.20287 -0.01088 0.51070 0.20300 0.50594 0.24332 0.50688 0.24038 0.50546 0.22768 0.50473 0.19673 0.51307 0.26167 0.51206 0.29085 0.50907 0.26151 0.50864 0.25238 0.45095 0.17709 0.51924 0.25462 0.50982 0.19319 0.51181 0.21463 0.51689 0.23991 0.51659 0.25758 0.51596 0.25733 0.51620 0.26004 0.51609 0.25766 0.51609 0.25711 0.51582 0.25559 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 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 0.911077 -0.483129 -0.585415 -0.536432 -0.496684 0.049038 -0.383515 -0.578344 -0.391289 -0.357870 0.401966 0.374842 -0.360797 -0.392354 -0.381576 -0.366246 -0.255272 -0.227226 -0.225643 -0.249515 -0.242228 -0.239095 0.286292 0.250745 0.252740 0.266857 0.298548 0.225255 0.197095 0.229412 0.238978 0.371960 0.226140 0.296990 0.273553 0.243202 0.225836 0.226706 0.223760 0.226247 0.226807 0.228582 0.00000 1.22853283e-01 2.13189410e+00 1.00464886e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3123 5.4187 2.5536 5.9984 -133.5730 -125.8764 -136.1888 -15.3909 -2.6638 0.7082 -1.6936 6.0030 -4.3094 -15.3909 -2.6638 0.7082 80.3906 -28.8423 -9.2178 25.5582 90.4124 -1.5416 51.1798 -4.1721 -13.3096 -4.2226 -4240.7037 -3336.9472 -927.5297 56.6619 17.0755 -8.8558 80.2850 -12.5504 101.0513 -1315.4349 -931.7297 -722.2023 66.0325 -31.9654 38.1988 0 -1320.2196051 6.192E-9 4.68E-5 -1.2591705,4.4630839,-3.2039134,-11.4427474,-1.9805006,0.5265507 C01 [X(C18H20O3S1)] 0.1228533 2.1318941 1.0046489 @ 0.000256933 0.000200824 -0.000074610 0.000034497 -0.000014361 0.000070196 0.000009191 -0.000005778 -0.000100083 -0.000023634 -0.000124541 0.000185106 -0.000202916 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-0.000024675 0.000004577 -0.000037192 0.000001125 0.000011145 0.000011266 -0.000006173 -0.000012408 -0.000016994 0.000005171 0.000009448 0.000013357 0.000010570 0.000005472 -0.000019425 0.000012350 0.000013594 0.000009630 -0.000007518 0.000006042 -0.000009528 0.000004052 -0.000003386 0.000013935 0.000003675 0.000013042 -0.000014781 0.000012028 0.000004472 0.000006293 -0.000005732 0.000012887 -0.000018761 296.2557999999998 AuxInfo=1/0/N:21,22,17,19,18,20,9,10,13,15,14,16,7,8,11,12,5,6,2,3,4,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,20.1,21.1/rA:42SOO1O1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s5;s5;s1;s7;s8s9;s6;s6;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s7;s7;s8;s8;s9;s9;s10;s10;s2;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000298568 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H20O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2557999999998 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,9,10,13,15,14,16,7,8,11,12,5,6,2,3,4,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,20.1,21.1/rA:42SOO1O1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s5;s5;s1;s7;s8s9;s6;s6;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s7;s7;s8;s8;s9;s9;s10;s10;s2;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4252.inp" -scrdir="/scratch/" chk=000298568-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 000298568 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000577 0.000097 0.059382 0.015795 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.367446e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2028.7797177889 268 620 268 84 84 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 42 42 42 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 0 296.2557999999998 AuxInfo=1/0/N:21,22,17,19,18,20,9,10,13,15,14,16,7,8,11,12,5,6,2,3,4,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,20.1,21.1/rA:42SOO1O1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s5;s5;s1;s7;s8s9;s6;s6;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s7;s7;s8;s8;s9;s9;s10;s10;s2;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.228010 0.000000 1.661744 2.700851 0.000000 1.632784 4.400459 2.861386 0.000000 2.013816 2.461437 2.920705 3.050362 0.000000 2.906900 1.463545 3.152626 3.763835 1.571293 0.000000 2.896298 2.927821 3.503594 4.245459 1.538568 2.594789 0.000000 1.935309 4.664349 2.884372 2.842471 3.144899 4.464033 3.200693 0.000000 3.235775 4.306969 4.059334 4.488218 2.633280 4.009906 1.546810 2.557467 0.000000 2.868778 4.612664 3.451704 4.150618 3.270375 4.594969 2.583480 1.527093 1.547156 0.000000 3.286526 2.476207 3.560657 3.491130 2.623634 1.547832 3.988298 5.133711 5.245843 5.650692 0.000000 4.299824 2.422532 4.626048 5.113847 2.502745 1.550580 3.000453 5.611649 4.492581 5.463796 2.530602 0.000000 3.502759 3.776597 4.249548 3.085028 3.073075 2.614705 4.584656 5.246682 5.601120 6.007411 1.416603 3.407935 0.000000 5.245110 2.695168 5.247006 6.285627 3.514734 2.570124 3.492543 6.401888 4.986203 5.976190 3.664133 1.414992 4.732583 0.000000 4.290442 2.805447 4.071242 4.479640 3.871494 2.535304 5.087117 6.194694 6.416369 6.701808 1.418252 3.303206 2.439734 4.069954 0.000000 4.990370 3.759223 5.659614 5.482177 3.139629 2.578309 3.747054 6.227188 5.038188 6.175502 3.057862 1.417624 3.393454 2.445463 3.962477 0.000000 4.608678 4.900179 5.217546 3.834886 4.469417 3.901640 5.989573 6.366012 6.971069 7.276919 2.456462 4.606692 1.412508 5.860495 2.816682 4.466746 0.000000 6.544338 4.105800 6.644923 7.524655 4.688268 3.872570 4.516861 7.592429 5.891112 7.055391 4.828251 2.451586 5.743612 1.413458 5.187623 2.820912 6.788366 0.000000 5.232804 4.197105 5.073695 5.026652 5.051475 3.848623 6.381580 7.167478 7.640798 7.859464 2.458480 4.528974 2.820828 5.338519 1.410252 4.912352 2.440181 6.323504 0.000000 6.339146 4.870770 6.973277 6.866264 4.410808 3.878418 4.710380 7.440271 5.927594 7.218107 4.389616 2.454869 4.705587 2.825607 5.109352 1.411846 5.634847 2.443414 5.975226 0.000000 5.373717 5.076593 5.581797 4.758290 5.299892 4.390689 6.769393 7.249087 7.887274 8.118619 2.846100 5.072961 2.450739 6.121603 2.448500 5.129188 1.411843 7.046655 1.414358 6.211132 0.000000 7.016817 5.014692 7.401384 7.780047 5.057597 4.390217 5.041997 8.055062 6.313262 7.615781 5.129969 2.839734 5.740442 2.453237 5.637331 2.450094 6.700580 1.413809 6.611192 1.414635 7.094681 0.000000 2.464175 3.442454 3.750015 2.960812 1.103238 2.247323 2.215715 3.421007 2.951017 3.728473 2.873739 2.858198 2.814831 4.070317 4.269310 2.972106 4.177136 5.057550 5.267916 4.221113 5.237107 5.123739 0.000000 3.177924 2.439775 3.223838 4.709740 2.157852 2.696963 1.105607 3.560518 2.187789 2.799082 4.170230 3.170844 5.040397 3.301605 5.022347 4.232451 6.403549 4.424089 6.388442 5.150747 6.986815 5.235736 3.101552 0.000000 3.866560 3.367856 4.506316 5.061228 2.126020 2.857423 1.107516 4.213376 2.173620 3.519322 4.282058 2.651447 4.857600 3.001875 5.378896 3.184830 6.261837 3.756561 6.673329 3.897464 7.054967 4.148968 2.504061 1.769304 0.000000 2.426726 5.354238 3.743465 2.777307 3.434989 4.873439 3.636339 1.102362 2.856065 2.217712 5.406373 5.921639 5.240246 6.857201 6.590838 6.297613 6.302936 7.965762 7.463760 7.483883 7.344523 8.246155 3.350166 4.252658 4.498226 0.000000 2.417269 5.172046 2.909113 3.110616 4.026464 5.168468 4.143726 1.102214 3.541760 2.225826 5.696544 6.445736 5.829644 7.194948 6.602808 7.150100 6.817591 8.450444 7.489644 8.407250 7.592134 8.996146 4.379031 4.308130 5.204574 1.815526 0.000000 4.285948 4.906671 4.914407 5.589902 3.537054 4.751658 2.157211 3.490519 1.105804 2.172476 6.112246 4.988814 6.561582 5.222496 7.226830 5.540665 7.954240 5.954972 8.510339 6.227289 8.836130 6.419574 3.883188 2.527631 2.412904 3.808649 4.371737 0.000000 3.504532 4.982610 4.677895 4.410879 2.875590 4.381219 2.198033 2.757555 1.109748 2.188408 5.445488 4.781858 5.529066 5.472530 6.741469 5.026110 6.857138 6.276536 7.866863 5.883587 7.923229 6.460915 2.759783 3.111007 2.556340 2.603564 3.821356 1.774891 0.000000 3.840338 5.704706 4.430871 4.943784 4.308676 5.682878 3.528879 2.138309 2.191656 1.108260 6.727701 6.482544 7.002385 6.955908 7.799445 7.119287 8.249151 7.957636 8.935159 8.093134 9.142120 8.479383 4.638871 3.763194 4.332297 2.546975 2.579646 2.445626 2.575434 0.000000 3.097291 4.256152 3.107009 4.573617 3.548603 4.590160 2.774009 2.167984 2.188559 1.106757 5.712858 5.503446 6.297632 5.816719 6.582544 6.429091 7.555369 6.952593 7.793871 7.466010 8.231162 7.702091 4.265823 2.532587 3.750460 3.117550 2.510956 2.563853 3.104133 1.777567 0.000000 2.644401 1.016746 1.753222 3.855652 2.587741 2.011300 3.140311 4.102880 4.275500 4.236749 2.709207 3.301078 3.872646 3.698493 3.013821 4.544230 4.927977 5.110556 4.285991 5.751630 5.104728 5.990635 3.594526 2.636387 3.852002 4.884339 4.439112 4.975505 4.979668 5.318877 3.812804 0.000000 3.271712 4.182495 4.405021 2.750839 2.768799 2.869605 4.236109 4.751862 5.043102 5.528945 2.195458 3.574468 1.094794 4.976706 3.444782 3.350590 2.156318 5.926573 3.914825 4.647499 3.427608 5.798341 2.156751 4.902805 4.485994 4.556348 5.444532 6.024296 4.787351 6.443814 5.996749 4.259637 0.000000 5.164589 2.251159 4.841548 6.367616 3.708882 2.738218 3.542355 6.285250 5.009656 5.790834 3.905872 2.160300 5.151804 1.092951 4.117185 3.426823 6.271959 2.191862 5.452914 3.918327 6.404944 3.451762 4.496453 3.014032 3.298392 6.899784 6.963715 5.204445 5.686422 6.776983 5.434254 3.210128 5.481350 0.000000 4.631620 2.408822 4.073991 5.129474 4.148344 2.686195 5.110451 6.451281 6.508312 6.771273 2.165763 3.334678 3.425094 3.724542 1.094151 4.274554 3.910744 4.867007 2.182630 5.304910 3.444572 5.560053 4.763023 4.818674 5.391374 6.996801 6.822926 7.210332 6.993156 7.877220 6.484863 2.714637 4.345492 3.530480 0.000000 4.740020 4.176756 5.640995 4.920873 3.102631 2.786081 4.017536 6.011758 5.143849 6.193544 2.861807 2.185759 2.726340 3.441984 3.939295 1.095939 3.737271 3.916246 4.695791 2.170250 4.616751 3.437711 2.608167 4.672605 3.626200 5.926355 6.925284 5.796459 4.947383 7.114334 6.583590 4.788836 2.504378 4.333671 4.510332 0.000000 5.143946 5.874204 5.955950 4.092083 5.109261 4.783591 6.627966 6.738895 7.456157 7.754507 3.443811 5.433662 2.172107 6.750424 3.912035 5.092430 1.095519 7.608799 3.435903 6.190596 2.178584 7.374971 4.620268 7.162666 6.885727 6.506590 7.184195 8.465824 7.193624 8.652604 8.153574 5.863051 2.466947 7.233567 5.006019 4.205057 0.000000 7.353336 4.708704 7.288380 8.438699 5.566390 4.744334 5.214534 8.323885 6.532146 7.657138 5.742872 3.441728 6.751469 2.175236 5.956667 3.916895 7.775711 1.096022 7.095023 3.438073 7.932511 2.179042 6.032393 4.952049 4.470111 8.776183 9.142872 6.455271 7.017105 8.519595 7.441584 5.700144 6.977208 2.525841 5.477444 5.012104 8.633889 0.000000 6.123189 4.811570 5.740232 5.970612 6.000784 4.707835 7.253072 8.053431 8.549370 8.715119 3.447626 5.312980 3.916673 5.925799 2.173215 5.771663 3.435552 6.852381 1.095869 6.727302 2.180554 7.221926 6.302088 7.142204 7.543221 8.421159 8.300455 9.383023 8.847853 9.797918 8.551473 4.889529 5.010633 5.933286 2.513280 5.658721 4.345477 7.511705 0.000000 7.025793 5.863129 7.814261 7.371874 5.147028 4.751867 5.511316 8.075959 6.591634 7.922980 5.076428 3.445187 5.125349 3.921448 5.832864 2.174713 5.911253 3.438461 6.533423 1.095877 6.571544 2.180730 4.752201 6.074898 4.680856 7.986411 9.071746 6.898674 6.383990 8.744615 8.279721 6.698211 4.960798 5.014101 6.156346 2.492407 6.301094 4.346614 7.305070 0.000000 6.333944 6.135959 6.523099 5.562623 6.368835 5.486273 7.851990 8.179384 8.936523 9.125336 3.941904 6.125256 3.444086 7.147264 3.442717 6.098182 2.180193 8.010406 2.183311 7.097948 1.095820 7.997461 6.254464 8.076141 8.136351 8.229474 8.461296 9.902247 8.934613 10.129076 9.249220 6.129269 4.327640 7.435558 4.353572 5.541731 2.513939 8.878601 2.517016 7.366508 0.000000 8.088684 6.074413 8.484212 8.838353 6.112154 5.486069 6.007752 9.061600 7.197013 8.556328 6.188981 3.935580 6.744669 3.446879 6.642618 3.443364 7.637260 2.182563 7.545934 2.181906 8.006874 1.095852 6.128434 6.200360 5.047708 9.222407 10.023485 7.201643 7.306033 9.369484 8.652870 7.060073 6.780558 4.361678 6.545538 4.341331 8.263162 2.514362 8.103317 2.514597 8.856505 0.000000 C18H20O3S 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 0 296.2557999999998 AuxInfo=1/0/N:21,22,17,19,18,20,9,10,13,15,14,16,7,8,11,12,5,6,2,3,4,1/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,20.1,21.1/rA:42SOO1O1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;s2s5;s5;s1;s7;s8s9;s6;s6;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s7;s7;s8;s8;s9;s9;s10;s10;s2;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3186015 0.2535184 0.1703833 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= 15576 NPrTT= 78336 LenC2= 14031 LenP2D= 44163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.65D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 259 259 259 260 261 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1319.54304838145 -1319.14695581489 0.396092566556 -1319.74613405287 -0.599178237982 -1319.64385384640 0.102280206467 -1320.02413899990 -0.380285153497 -1320.15769528306 -0.133556283156 -1320.21395881756 -0.056263534505 -1320.21853518429 -0.004576366730 -1320.21950351263 -0.000968328336 -1320.21963032792 -0.000126815291 -1320.21965378878 -0.000023460862 -1320.21963629413 0.000017494654 -1320.21962984459 0.000006449533 -1320.21963759781 -0.000007753215 -1320.21963725472 0.000000343087 -1320.21963774518 -0.000000490462 -1320.21963777234 -0.000000027158 -1320.21963777323 -0.000000000889 -1320.21963777350 -0.000000000267 -1320.21963777347 0.000000000030 -1320.21963777350 -0.000000000034 -1320.21963777 21 1.314449632251e+03 -7.151349529939e+03 2.487900542126e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645267. IVT= 237766 IEndB= 237766 NGot= 939524096 MDV= 289611250 LenX= 289611250 LenY= 289538985 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= 36046 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419904. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 4.26D+02 6.62D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.75D+02 2.18D+00. 126 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 6.20D-01 9.94D-02. 126 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 2.32D-04 1.08D-03. 93 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 5.09D-08 1.76D-05. 7 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 5.12D-12 1.63D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 1.98D-15 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 607 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.027 -9.876 244.373 3.031 -10.692 190.979 373.647 -36.824 453.248 9.196 -55.168 478.469 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5158.400S 2018-04-19T01:15:15.000+02:00 -88.27782 -18.75967 -18.75805 -18.74778 -9.98728 -9.97090 -9.95965 -9.93316 -9.92576 -9.92296 -9.92124 -9.91199 -9.91051 -9.90973 -9.90958 -9.90863 -9.90251 -9.90145 -9.89927 -9.89884 -9.89802 -9.89437 -7.87055 -5.89073 -5.88851 -5.88712 -0.95845 -0.92683 -0.86828 -0.78761 -0.77651 -0.76972 -0.73744 -0.70401 -0.68581 -0.67719 -0.67149 -0.66708 -0.61956 -0.59460 -0.58175 -0.55296 -0.53967 -0.53752 -0.52725 -0.51283 -0.47055 -0.46539 -0.45921 -0.44804 -0.44571 -0.42972 -0.42120 -0.41929 -0.40520 -0.39904 -0.39535 -0.38998 -0.38557 -0.37968 -0.37754 -0.37530 -0.37022 -0.36499 -0.35179 -0.33021 -0.32786 -0.32092 -0.31834 -0.31680 -0.31067 -0.30497 -0.30143 -0.29394 -0.27777 -0.24442 -0.23996 -0.23590 -0.23314 -0.22835 -0.22565 -0.21894 -0.21388 -0.20810 -0.08427 -0.05008 -0.04248 -0.03892 -0.02784 -0.02264 -0.02022 0.00467 0.05865 0.06694 0.07922 0.08740 0.09183 0.09287 0.09804 0.10717 0.11345 0.11424 0.12136 0.12782 0.13288 0.13832 0.13974 0.14365 0.15028 0.15510 0.16150 0.16685 0.17006 0.17721 0.17745 0.18230 0.18944 0.19407 0.19861 0.21264 0.21543 0.21993 0.22767 0.23194 0.24854 0.25534 0.25804 0.26453 0.26758 0.27232 0.27719 0.28016 0.28143 0.28499 0.29543 0.29673 0.30555 0.31134 0.31846 0.33516 0.34285 0.34592 0.34820 0.35153 0.35527 0.36296 0.36845 0.37317 0.37558 0.37673 0.39330 0.39953 0.40012 0.40470 0.40904 0.41344 0.42009 0.42354 0.43259 0.43375 0.44338 0.45712 0.46492 0.46909 0.47952 0.48571 0.48928 0.49501 0.50349 0.50901 0.53537 0.53926 0.55489 0.56879 0.56900 0.60096 0.60912 0.61847 0.62665 0.62859 0.63180 0.63301 0.64586 0.65092 0.65725 0.66842 0.69529 0.71089 0.72230 0.74293 0.74534 0.75432 0.77126 0.80111 0.82263 0.83755 0.85571 0.86259 0.87516 0.88315 0.89419 0.90572 0.91832 0.92314 0.92477 0.93227 0.94635 0.95714 0.97158 0.98079 0.98943 1.00340 1.02871 1.03509 1.04891 1.05995 1.06726 1.08867 1.10526 1.10827 1.12265 1.13194 1.15274 1.16531 1.18444 1.18962 1.21639 1.23075 1.23883 1.26950 1.30738 1.34004 1.34799 1.35666 1.37101 1.42118 1.42477 1.46309 1.51314 1.55977 1.57126 1.83501 5.11919 5.17407 5.22115 7.38700 22.30565 22.39340 22.47153 22.51989 22.55727 22.55965 22.56716 22.58776 22.59995 22.63583 22.64738 22.66205 22.68351 22.68824 22.70040 22.71595 22.77605 22.80102 41.43951 41.45387 41.60905 191.62721 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 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 0.910985 -0.482890 -0.585347 -0.536445 -0.496421 0.048270 -0.383836 -0.578360 -0.391236 -0.357982 0.402470 0.374869 -0.360885 -0.392233 -0.381777 -0.366284 -0.255265 -0.227229 -0.225592 -0.249526 -0.242284 -0.239074 0.286266 0.250854 0.252832 0.266914 0.298575 0.225250 0.197107 0.229429 0.239026 0.371938 0.226107 0.296993 0.273654 0.243219 0.225821 0.226695 0.223743 0.226250 0.226831 0.228568 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 0.910985 -0.110952 -0.585347 -0.536445 -0.210154 0.048270 0.119850 -0.012870 0.031120 0.110473 0.402470 0.374869 -0.134778 -0.095240 -0.108124 -0.123065 -0.029444 -0.000534 -0.001849 -0.023275 -0.015454 -0.010506 0.00000 -3.82208396e-01 -1.99872014e+00 -1.19571124e+00 2.32026946e+02 -9.87642068e+00 2.44373235e+02 3.03061762e+00 -1.06920515e+01 1.90979236e+02 -5.4264 -0.0022 -0.0017 0.0003 4.8599 11.3085 37.3220 43.9654 46.7615 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.0206 43.9451 46.6977 60.5515 71.2393 75.7750 104.8501 144.0644 165.3872 184.0078 197.2012 219.3762 245.2007 252.0895 276.2853 280.6669 314.3681 331.4064 341.2558 362.4684 369.0950 395.0741 402.8354 405.9929 445.1141 457.7836 482.9800 523.9313 547.5077 580.5079 615.4177 616.4938 634.1442 645.0020 700.7790 707.5487 723.8083 751.1889 757.9416 770.9414 778.8377 810.4477 812.3673 851.1294 857.8279 872.3411 885.6872 898.3439 911.2565 926.1529 937.1803 947.9850 972.7070 977.2040 982.4761 989.7816 991.1429 998.2900 1002.4531 1015.4652 1026.8965 1031.7226 1044.5598 1067.9641 1080.8650 1097.0902 1100.3730 1118.9076 1151.8440 1163.8539 1172.0001 1172.6111 1179.5159 1189.6151 1193.9576 1200.3619 1229.6349 1250.9657 1269.4383 1292.5888 1310.2874 1320.3620 1343.6450 1352.6098 1355.9384 1378.0595 1382.2762 1417.4700 1426.3415 1435.5913 1448.9956 1450.5403 1466.2325 1469.1545 1476.3752 1480.6269 1590.0322 1592.4453 1606.2325 1612.1376 2975.4875 2985.9864 2992.6497 3037.4311 3044.1482 3049.2731 3056.7811 3069.6967 3090.4244 3122.1055 3124.4065 3130.7089 3131.2984 3133.6351 3143.1495 3146.2876 3158.9788 3159.7711 3169.9261 3178.5268 5.2536 5.4801 4.1198 4.6994 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