Gaussian 09 GINC-KIMIK2021 CBGUSER 000033325 EM64L-G09RevD.01 2-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 282.25239999999985 0 1 AuxInfo=1/0/N:11,12,19,20,21,18,17,10,15,14,9,16,8,7,13,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,9.3,10.3,13.3,14.3,15.3,19.1/rA:46SOO1NCCC3C3CCCCC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6s7;s5;s9;s6;s6;s2s3s5;s7;s8;s4s10;s14;s15s17;s4;s4;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2602.inp" -scrdir="/scratch/" chk=000033325.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 000033325 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 14 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 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 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 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 21 5 6 13 21 13 16 19 20 7 9 13 8 11 12 8 14 15 10 22 23 16 24 25 26 27 28 29 30 31 17 32 18 33 34 35 18 36 37 38 39 40 41 42 43 44 45 46 1.8358 1.8454 1.361 1.4312 1.2226 1.4582 1.464 1.4639 1.5068 1.5282 1.5007 1.512 1.532 1.532 1.4052 1.3975 1.3977 1.5263 1.0984 1.0981 1.5277 1.0937 1.0926 1.0969 1.0949 1.0965 1.0965 1.0965 1.097 1.3947 1.0863 1.3952 1.0861 1.0981 1.0975 1.3957 1.0863 1.0863 1.0959 1.0961 1.0957 1.0943 1.0972 1.0961 1.0932 1.0942 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 5 13 16 16 19 1 1 1 7 7 9 1 1 1 8 8 11 5 5 8 6 6 7 5 5 5 10 10 22 9 9 9 16 16 24 6 6 6 26 26 27 6 6 6 29 29 30 2 2 3 7 7 17 8 8 18 4 4 4 10 10 34 14 14 18 15 15 17 4 4 4 38 38 39 4 4 4 41 41 42 2 2 2 44 44 45 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 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 6 21 19 20 20 7 9 13 9 13 13 8 11 12 11 12 12 8 14 14 7 15 15 10 22 23 22 23 23 16 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 3 5 5 17 32 32 18 33 33 10 34 35 34 35 35 18 36 36 17 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 95.6333 115.4046 110.6119 110.6141 110.2873 106.3803 109.0115 106.2011 112.3817 111.8698 110.6755 105.9209 108.1232 108.2366 111.9017 111.5468 110.8634 115.9898 123.9613 120.0489 115.9779 124.1769 119.8448 111.2302 110.2743 111.4747 109.6273 108.6194 105.4367 110.9093 112.0978 108.198 106.8694 110.2494 108.495 110.8075 112.5662 111.7182 106.3818 106.8602 108.1973 111.2452 111.6159 111.8901 106.9177 106.8619 108.0465 126.958 111.461 121.581 119.7852 120.816 119.3985 119.8512 120.7558 119.3929 110.3231 111.2209 109.4764 109.8938 108.6489 107.1913 120.2208 119.8971 119.882 120.2489 119.8837 119.8674 110.5624 112.1598 110.6184 108.3695 106.5246 108.4067 111.982 110.2992 112.6011 104.5967 109.5004 107.4652 108.119 110.2292 110.2326 108.7436 108.745 110.7051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 21 21 13 13 13 19 19 19 20 20 20 16 16 16 20 20 20 16 16 16 19 19 19 1 1 9 9 13 13 1 1 1 7 7 7 13 13 13 1 1 7 7 9 9 1 1 11 11 12 12 1 1 1 8 8 8 12 12 12 1 1 1 8 8 8 11 11 11 5 5 14 14 5 5 8 8 6 6 7 7 5 5 5 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 7 7 32 32 8 8 33 33 14 14 36 36 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 5 5 5 6 6 6 13 13 21 21 21 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 14 14 14 14 15 15 15 15 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 9 13 8 11 12 3 5 44 45 46 10 34 35 10 34 35 38 39 40 38 39 40 41 42 43 41 42 43 8 14 8 14 8 14 10 22 23 10 22 23 10 22 23 2 3 2 3 2 3 7 15 7 15 7 15 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 6 15 6 15 17 32 17 32 18 33 18 33 16 24 25 16 24 25 16 24 25 4 34 35 4 34 35 4 34 35 18 36 18 36 17 37 17 37 15 37 15 37 2.8077 -118.5957 122.1297 -2.7807 117.319 -122.5227 -0.0025 179.9861 -179.9835 61.2718 -61.2351 -178.5966 59.1901 -59.0801 58.9062 -63.3072 178.4227 58.7939 -62.2846 176.55 -178.5183 60.4033 -60.7621 -73.9433 170.0115 49.9719 163.3701 47.325 -72.7147 -2.1192 177.9646 117.1061 -62.81 -117.6724 62.4114 56.1157 177.9634 -65.2774 -61.5601 60.2876 177.0469 172.5677 -65.5846 51.1746 64.3549 -115.6558 -179.9826 0.0067 -53.8241 126.1652 2.0547 -178.1736 -115.5463 64.2254 119.6038 -60.6245 177.1424 -63.8679 58.1072 -66.5835 52.4062 174.3813 58.6445 177.6342 -60.3907 -179.0164 -59.6831 61.537 64.8403 -175.8264 -54.6063 -60.5873 58.7461 179.9662 0.0333 -179.749 179.9529 0.1707 179.825 0.0039 -0.0879 -179.9091 -179.9048 -0.017 -0.1415 179.7464 178.635 -61.9986 57.5968 56.412 175.7784 -64.6262 -58.3184 61.0479 -179.3567 179.1285 -57.88 59.112 56.6714 179.6629 -63.3451 -61.0511 61.9404 178.9324 -0.0238 -179.9344 179.7999 -0.1107 0.0302 179.9888 -179.8592 0.0994 0.053 -179.9056 179.9637 0.005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 276 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= 16290 NPrTT= 80715 LenC2= 14649 LenP2D= 45479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.57D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 77 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00227 0.00244 0.00282 0.00296 0.00368 0.00406 0.00444 0.00539 0.00602 0.00725 0.01040 0.01446 0.01615 0.01939 0.02086 0.02121 0.02142 0.02149 0.02158 0.02170 0.02196 0.03746 0.03918 0.04235 0.04386 0.04442 0.04671 0.04834 0.05006 0.05383 0.05457 0.05532 0.05628 0.05658 0.05709 0.06523 0.06967 0.07069 0.07217 0.07462 0.07645 0.08007 0.08662 0.09703 0.10126 0.10665 0.10870 0.11406 0.12020 0.12541 0.13015 0.13298 0.13916 0.14763 0.14870 0.15342 0.15503 0.15752 0.15831 0.15881 0.15972 0.15994 0.16010 0.16018 0.16024 0.16076 0.16096 0.16128 0.16245 0.16388 0.16685 0.17400 0.18087 0.18605 0.18875 0.20011 0.20433 0.21988 0.22449 0.23080 0.23269 0.24310 0.24715 0.25130 0.25388 0.28044 0.28642 0.29000 0.29562 0.30557 0.31083 0.31409 0.32125 0.33129 0.33438 0.33669 0.33795 0.33913 0.34012 0.34025 0.34049 0.34076 0.34095 0.34151 0.34156 0.34238 0.34249 0.34290 0.34315 0.34347 0.34480 0.34619 0.34750 0.34870 0.35080 0.35245 0.35248 0.35282 0.35422 0.36772 0.37651 0.38567 0.40250 0.40881 0.42126 0.44077 0.46138 0.46273 0.47032 0.50649 0.79474 RFO step: Lambda=-6.37376266D-09. 1 2 3 0.00275012 0.00000532 0.00000000 0.00000329 0.00000000 0.00000000 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 A86 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 3.65761 3.66046 2.64029 2.80136 2.36694 2.80199 2.79118 2.79073 2.88584 2.93094 2.91200 2.88851 2.91763 2.92671 2.67158 2.67142 2.67401 2.91592 2.09964 2.08692 2.91491 2.08860 2.08959 2.09175 2.08401 2.08790 2.09336 2.08710 2.08376 2.66716 2.07120 2.66821 2.07113 2.12643 2.09437 2.67419 2.07022 2.07056 2.08795 2.11894 2.08815 2.08359 2.08764 2.11955 2.07687 2.08438 2.08420 1.63874 2.01226 1.94810 1.97811 1.94734 1.82267 1.92497 1.80852 1.99612 1.92506 1.97122 1.81456 1.87569 1.90380 1.97832 1.93373 1.95055 2.04920 2.13647 2.09747 2.05564 2.13781 2.08878 2.00140 1.87658 1.89302 1.91253 1.92408 1.84962 1.93422 1.91803 1.90953 1.90097 1.92774 1.87233 1.92443 1.93892 1.93188 1.89582 1.87681 1.89439 1.91972 1.93069 1.93116 1.88932 1.89206 1.89990 2.13915 1.94255 2.20088 2.09538 2.09564 2.09215 2.09738 2.09602 2.08978 1.98034 1.94376 1.87151 1.90532 1.89687 1.86145 2.09248 2.09529 2.09541 2.09482 2.09387 2.09450 1.91434 1.98078 1.91506 1.88378 1.88487 1.88235 1.92731 1.90845 1.97368 1.88027 1.88628 1.88512 1.82844 1.92047 1.92549 1.94097 1.94259 1.90506 -0.23169 -2.38415 1.78463 0.24949 2.35133 -1.81414 0.06255 -3.04396 3.12825 1.04041 -1.06261 -2.94140 1.18359 -0.84673 1.12531 -1.03289 -3.06322 0.99206 -1.11627 3.05988 -3.05805 1.11680 -0.99022 -1.06440 -3.13039 1.05165 3.00190 0.93592 -1.16523 0.15538 -2.99580 2.26103 -0.89015 -1.77774 1.35426 1.10414 -3.04760 -1.05471 -0.94375 1.18770 -3.10260 3.11851 -1.03323 0.95965 1.51339 -1.59161 -2.82748 0.35071 -0.56958 2.60860 -0.21397 2.97457 -2.24515 0.94338 1.82893 -1.26572 3.12375 -1.05669 1.04925 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0.00000 0.00000 0.00004 0.00000 0.00010 0.00004 -0.00001 0.00000 0.00001 -0.00004 0.00004 -0.00002 0.00000 0.00000 0.00004 -0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00005 -0.00009 0.00011 -0.00004 -0.00001 0.00008 -0.00006 -0.00001 -0.00007 0.00006 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00006 0.00000 0.00009 -0.00008 -0.00006 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00004 0.00000 0.00003 -0.00005 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00014 0.00009 0.00011 -0.00019 -0.00019 -0.00016 -0.00002 -0.00005 -0.00006 -0.00007 -0.00006 0.00155 0.00140 0.00143 0.00145 0.00130 0.00133 -0.00029 -0.00036 -0.00031 -0.00017 -0.00023 -0.00018 0.00058 0.00055 0.00054 0.00042 0.00039 0.00038 -0.00005 -0.00018 -0.00002 -0.00015 0.00000 -0.00013 0.00039 0.00056 0.00052 0.00035 0.00052 0.00049 0.00034 0.00051 0.00047 -0.00016 -0.00018 -0.00018 -0.00021 -0.00014 -0.00017 0.00021 0.00019 0.00017 0.00014 0.00017 0.00015 0.00010 0.00012 0.00012 0.00012 0.00014 0.00014 0.00010 0.00011 0.00012 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 0.00004 0.00004 -0.00011 -0.00009 0.00001 0.00004 0.00006 0.00002 -0.00008 -0.00011 0.00005 0.00006 0.00002 0.00003 0.00255 0.00247 0.00243 0.00241 0.00233 0.00230 0.00239 0.00231 0.00227 0.00095 0.00107 0.00101 0.00102 0.00115 0.00108 0.00103 0.00115 0.00109 0.00006 0.00001 0.00009 0.00004 -0.00004 0.00005 -0.00005 0.00003 0.00000 -0.00009 0.00005 -0.00003 3.65760 3.66042 2.64030 2.80135 2.36693 2.80199 2.79117 2.79070 2.88583 2.93097 2.91203 2.88852 2.91764 2.92672 2.67158 2.67143 2.67401 2.91591 2.09963 2.08694 2.91491 2.08861 2.08961 2.09175 2.08402 2.08790 2.09337 2.08709 2.08377 2.66716 2.07120 2.66821 2.07113 2.12641 2.09437 2.67419 2.07022 2.07056 2.08794 2.11893 2.08816 2.08360 2.08765 2.11955 2.07687 2.08438 2.08420 1.63878 2.01226 1.94820 1.97815 1.94733 1.82268 1.92498 1.80848 1.99617 1.92504 1.97122 1.81457 1.87573 1.90377 1.97831 1.93371 1.95057 2.04921 2.13646 2.09747 2.05566 2.13779 2.08878 2.00138 1.87663 1.89292 1.91264 1.92404 1.84961 1.93430 1.91797 1.90952 1.90090 1.92780 1.87233 1.92442 1.93895 1.93186 1.89582 1.87681 1.89439 1.91971 1.93070 1.93114 1.88933 1.89207 1.89991 2.13915 1.94254 2.20089 2.09539 2.09564 2.09215 2.09739 2.09602 2.08978 1.98033 1.94382 1.87151 1.90541 1.89679 1.86139 2.09248 2.09529 2.09542 2.09482 2.09386 2.09450 1.91435 1.98079 1.91504 1.88381 1.88486 1.88232 1.92731 1.90848 1.97363 1.88027 1.88628 1.88514 1.82844 1.92048 1.92549 1.94097 1.94259 1.90505 -0.23154 -2.38406 1.78474 0.24929 2.35113 -1.81430 0.06253 -3.04401 3.12819 1.04034 -1.06266 -2.93985 1.18499 -0.84530 1.12675 -1.03159 -3.06188 0.99177 -1.11663 3.05958 -3.05822 1.11657 -0.99041 -1.06383 -3.12984 1.05220 3.00232 0.93631 -1.16484 0.15533 -2.99598 2.26101 -0.89030 -1.77774 1.35414 1.10453 -3.04704 -1.05419 -0.94340 1.18822 -3.10212 3.11885 -1.03272 0.96013 1.51323 -1.59180 -2.82766 0.35050 -0.56972 2.60843 -0.21376 2.97475 -2.24499 0.94353 1.82911 -1.26557 3.12385 -1.05657 1.04937 -1.16447 0.93830 3.04424 1.03569 3.13846 -1.03879 3.13804 -1.05885 1.04807 1.15080 -3.04610 -0.93917 -1.07358 1.01271 3.11964 0.04136 3.13741 -3.09074 0.00530 -3.14029 -0.00192 -0.00867 3.12970 3.09698 -0.04551 0.00316 -3.13932 3.06485 -1.11648 0.93494 0.95291 3.05477 -1.17700 -1.07631 1.02555 3.07697 2.99579 -1.10822 0.91567 0.88382 3.06299 -1.19631 -1.16819 1.01097 3.03486 0.00356 -3.14036 -3.13481 0.00445 -0.00826 3.13637 3.13422 -0.00433 0.00489 -3.13975 -3.13438 0.00417 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.017640 0.002750 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.674069e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 21 5 6 13 21 13 16 19 20 7 9 13 8 11 12 8 14 15 10 22 23 16 24 25 26 27 28 29 30 31 17 32 18 33 34 35 18 36 37 38 39 40 41 42 43 44 45 46 1.9355 1.937 1.3972 1.4824 1.2525 1.4827 1.477 1.4768 1.5271 1.551 1.541 1.5285 1.5439 1.5487 1.4137 1.4137 1.415 1.543 1.1111 1.1044 1.5425 1.1052 1.1058 1.1069 1.1028 1.1049 1.1078 1.1044 1.1027 1.4114 1.096 1.412 1.096 1.1253 1.1083 1.4151 1.0955 1.0957 1.1049 1.1213 1.105 1.1026 1.1047 1.1216 1.099 1.103 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 5 13 16 16 19 1 1 1 7 7 9 1 1 1 8 8 11 5 5 8 6 6 7 5 5 5 10 10 22 9 9 9 16 16 24 6 6 6 26 26 27 6 6 6 29 29 30 2 2 3 7 7 17 8 8 18 4 4 4 10 10 34 14 14 18 15 15 17 4 4 4 38 38 39 4 4 4 41 41 42 2 2 2 44 44 45 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 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 6 21 19 20 20 7 9 13 9 13 13 8 11 12 11 12 12 8 14 14 7 15 15 10 22 23 22 23 23 16 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 3 5 5 17 32 32 18 33 33 10 34 35 34 35 35 18 36 36 17 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 93.8928 115.2938 111.6177 113.3376 111.5743 104.4316 110.2928 103.6207 114.3694 110.2979 112.9428 103.9669 107.469 109.0797 113.3496 110.7943 111.7586 117.4106 122.4106 120.1764 117.7797 122.4875 119.6786 114.6715 107.5201 108.4619 109.5802 110.2414 105.9754 110.8225 109.8953 109.408 108.9176 110.4514 107.2764 110.2616 111.0922 110.6883 108.6223 107.5334 108.5406 109.992 110.6207 110.6475 108.2502 108.4071 108.856 122.5643 111.3002 126.1012 120.0567 120.0716 119.8715 120.1712 120.093 119.7358 113.4654 111.3693 107.2294 109.1669 108.6828 106.653 119.8904 120.0514 120.058 120.0241 119.9698 120.0059 109.6834 113.4901 109.7247 107.9326 107.995 107.851 110.4267 109.3459 113.0836 107.7314 108.0759 108.0097 104.7619 110.0351 110.3225 111.2092 111.302 109.1521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 5 5 5 21 21 13 13 13 19 19 19 20 20 20 16 16 16 20 20 20 16 16 16 19 19 19 1 1 9 9 13 13 1 1 1 7 7 7 13 13 13 1 1 7 7 9 9 1 1 11 11 12 12 1 1 1 8 8 8 12 12 12 1 1 1 8 8 8 11 11 11 5 5 14 14 5 5 8 8 6 6 7 7 5 5 5 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 7 7 32 32 8 8 33 33 14 14 36 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 5 5 5 6 6 6 13 13 21 21 21 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 14 14 14 14 15 15 15 15 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 9 13 8 11 12 3 5 44 45 46 10 34 35 10 34 35 38 39 40 38 39 40 41 42 43 41 42 43 8 14 8 14 8 14 10 22 23 10 22 23 10 22 23 2 3 2 3 2 3 7 15 7 15 7 15 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 6 15 6 15 17 32 17 32 18 33 18 33 16 24 25 16 24 25 16 24 25 4 34 35 4 34 35 4 34 35 18 36 18 36 17 37 17 37 15 37 15 -13.2747 -136.6015 102.2517 14.2944 134.721 -103.9427 3.5839 -174.4062 179.2355 59.6112 -60.8828 -168.5297 67.815 -48.5143 64.4753 -59.1801 -175.5094 56.8409 -63.9578 175.3185 -175.2132 63.9881 -56.7356 -60.9858 -179.3579 60.2553 171.9964 53.6243 -66.7625 8.9026 -171.6467 129.5475 -51.0018 -101.8571 77.5936 63.2627 -174.6143 -60.4305 -54.0729 68.0501 -177.7661 178.6773 -59.1997 54.9841 86.7108 -91.1927 -162.0024 20.0941 -32.6347 149.4618 -12.2594 170.4301 -128.6378 54.0517 104.7901 -72.5203 178.9776 -60.5436 60.1176 -66.7259 53.7528 174.414 59.3353 179.814 -59.5248 179.7973 -60.6675 60.0503 65.9353 -174.5295 -53.8117 -61.5133 58.0219 178.7397 2.3764 179.7652 -177.0872 0.3016 -179.9286 -0.1114 -0.4926 179.3246 177.4413 -2.6107 0.1802 -179.8718 175.457 -64.1111 53.4285 54.4595 174.8915 -67.5689 -61.8044 58.6275 176.1671 171.5922 -63.558 52.4059 50.5806 175.4305 -68.6056 -66.9914 57.8584 173.8223 0.2007 -179.9296 -179.6169 0.2528 -0.4714 179.6982 179.5805 -0.25 0.2803 -179.8893 -179.5894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.25239999999985 AuxInfo=1/0/N:11,12,19,20,21,18,17,10,15,14,9,16,8,7,13,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,9.3,10.3,13.3,14.3,15.3,19.1/rA:46SOO1NCCC3C3CCCCC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6s7;s5;s9;s6;s6;s2s3s5;s7;s8;s4s10;s14;s15s17;s4;s4;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.013939 0.000000 3.580774 2.312588 0.000000 5.261054 6.436188 7.196660 0.000000 1.835800 2.366239 2.380881 4.971700 0.000000 1.845361 4.556884 4.256268 5.655113 2.727748 0.000000 2.683427 3.695354 2.725716 5.291535 1.506797 2.474242 0.000000 2.687431 4.633958 3.719845 5.633524 2.469924 1.512007 1.405153 0.000000 2.744712 2.820169 3.474487 3.801606 1.528218 3.784736 2.521808 3.540154 0.000000 3.075706 4.198049 4.786561 2.451050 2.520781 3.688938 3.020692 3.585730 1.526302 0.000000 2.740622 5.673491 5.657848 5.073772 3.762915 1.531959 3.528290 2.522127 4.362903 3.705297 0.000000 2.742578 5.177355 4.681247 7.155251 3.819437 1.531981 3.555445 2.516853 5.095112 5.180907 2.523003 0.000000 2.675742 1.361034 1.222602 6.251431 1.500700 3.767860 2.491417 3.515612 2.491391 3.843589 5.029458 4.433367 0.000000 4.049133 4.412906 2.986948 5.768831 2.564416 3.775852 1.397524 2.427791 3.174429 3.735969 4.721894 4.742060 3.144924 0.000000 4.055462 5.922242 4.658972 6.379149 3.769775 2.571759 2.425423 1.397675 4.730113 4.624022 3.186987 3.151093 4.707861 2.800508 0.000000 4.479651 5.134499 5.964098 1.458200 3.875650 5.185374 4.412636 5.057748 2.515516 1.527704 5.004306 6.681108 5.004692 4.860023 5.981016 0.000000 5.054934 5.747009 4.094400 6.497032 3.827517 4.303353 2.415531 2.793971 4.459977 4.738190 5.100874 5.098996 4.433904 1.394717 2.419979 5.813012 0.000000 5.057380 6.387692 4.810044 6.774943 4.295796 3.835214 2.791428 2.416885 5.100719 5.113371 4.468418 4.443187 5.077054 2.419220 1.395200 6.312082 1.395658 0.000000 6.605765 7.459319 8.360172 1.463984 6.238988 7.109812 6.625107 7.062255 4.917806 3.758426 6.510874 8.606134 7.405054 6.972035 7.777825 2.402631 7.695009 8.070224 0.000000 5.578816 7.043122 7.358098 1.463936 5.190257 5.505590 5.082130 5.249204 4.268455 2.858904 4.825936 7.001978 6.579953 5.387734 5.694573 2.402623 5.821169 5.964395 2.402615 0.000000 4.289756 1.431151 2.728412 7.782009 3.688340 5.761133 4.851641 5.799656 4.163175 5.594386 6.978054 6.141065 2.360485 5.380116 7.007002 6.434634 6.660588 7.376201 8.722877 8.419914 0.000000 3.732655 3.229347 3.515088 4.084399 2.169140 4.587586 2.782613 4.019226 1.098375 2.159228 5.215496 5.879898 2.790010 2.919817 5.027756 2.725664 4.200124 5.097798 5.030019 4.433643 4.375262 0.000000 2.994219 2.455727 3.824540 4.068483 2.184063 4.423076 3.478415 4.440966 1.098148 2.146117 4.972375 5.623950 2.696039 4.175959 5.712275 2.725139 5.505675 6.154754 5.010451 4.851031 3.729130 1.747701 0.000000 2.646844 4.366782 5.181438 2.631012 2.811808 3.315543 3.434138 3.658322 2.186681 1.093653 3.084240 4.750872 4.151579 4.426081 4.769449 2.121236 5.376351 5.520416 3.987729 3.161314 5.788490 3.083635 2.515025 0.000000 3.396492 4.792606 4.876991 2.717167 2.717126 3.451715 2.619761 3.031302 2.136598 1.092621 3.407749 4.974258 4.141010 3.170017 3.829248 2.164058 3.936953 4.218439 4.081765 2.520652 6.174111 2.495833 3.039867 1.774267 0.000000 3.734592 6.619186 6.328907 5.720429 4.609001 2.178026 4.069341 2.838002 5.266272 4.553560 1.096854 2.767691 5.851541 5.096118 3.001466 5.800036 5.181862 4.289082 7.135996 5.225019 7.889873 6.020047 5.968983 4.033578 4.054214 0.000000 2.986207 5.699445 5.811058 4.025513 3.662755 2.198390 3.466418 2.755089 3.887429 2.923932 1.094856 3.493167 5.087468 4.540130 3.432010 4.082108 4.973885 4.509277 5.459718 3.737477 7.084970 4.683280 4.538535 2.347620 2.572882 1.754763 0.000000 2.921393 5.923189 6.231249 5.397643 4.333507 2.189151 4.394472 3.479752 4.870446 4.207693 1.096495 2.795138 5.497666 5.673191 4.222382 5.400171 6.149352 5.536917 6.770885 5.357771 7.191487 5.835246 5.276796 3.358811 4.143671 1.761546 1.775056 0.000000 3.739319 6.183665 5.439420 7.663911 4.648729 2.183304 4.081016 2.823750 5.893658 5.839603 2.789622 1.096542 5.326656 5.098256 2.949309 7.322777 5.160906 4.244621 9.126092 7.319688 7.136270 6.606266 6.529117 5.444020 5.458936 2.583683 3.792153 3.160182 0.000000 2.936748 5.453408 5.344295 7.451391 4.397883 2.187906 4.424479 3.476027 5.570373 5.599630 2.780656 1.096507 4.956412 5.697325 4.188361 7.038687 6.149733 5.512319 8.870833 7.438556 6.374987 6.468563 5.930532 4.985497 5.549765 3.110611 3.806596 2.604198 1.761960 0.000000 2.958051 4.780730 4.022240 7.745212 3.741778 2.191669 3.510819 2.754451 5.182862 5.570414 3.490342 1.096971 3.991186 4.580280 3.398777 7.091149 4.986611 4.491054 9.180446 7.640104 5.553469 5.871490 5.675842 5.279552 5.406213 3.783098 4.356668 3.807746 1.761697 1.775084 0.000000 4.551488 4.216305 2.873601 5.889719 2.813648 4.639311 2.165285 3.417900 3.099906 3.920626 5.595223 5.627854 3.073416 1.086275 3.886700 4.816520 2.147707 3.398801 6.948723 5.652748 5.049659 2.511099 3.984819 4.762695 3.538686 6.068734 5.322632 6.487435 6.082185 6.526246 5.380565 0.000000 4.561950 6.743869 5.564048 6.917915 4.634218 2.820382 3.415645 2.164630 5.607786 5.343878 3.123266 3.062289 5.589400 3.886503 1.086085 6.691884 3.399199 2.147923 8.330253 6.163916 7.828573 6.004552 6.546561 5.319221 4.551619 2.591226 3.556341 4.074262 2.507485 4.013574 3.494773 4.972629 0.000000 5.133981 5.363018 5.971078 2.119289 4.157232 5.781349 4.547888 5.384288 2.741691 2.163657 5.750532 7.279288 5.146818 4.677265 6.197210 1.098108 5.593714 6.286617 2.666552 2.699489 6.566500 2.491395 3.050002 3.040672 2.513461 6.477844 4.837046 6.274875 7.888027 7.753300 7.589570 4.442344 7.006119 0.000000 4.613427 4.919591 6.150352 2.097113 4.157041 5.647459 5.003029 5.706039 2.732137 2.147210 5.529045 7.068580 5.085680 5.551830 6.768270 1.097450 6.636677 7.176993 2.639004 3.354940 6.138131 3.038955 2.480760 2.454095 3.058867 6.431369 4.697334 5.754236 7.820594 7.302500 7.432649 5.416028 7.479915 1.767092 0.000000 6.075413 6.463357 4.705774 7.107627 4.712786 5.389417 3.400183 3.880231 5.195713 5.515022 6.153989 6.152750 5.171302 2.153028 3.402642 6.420668 1.086266 2.153713 8.190497 6.369545 7.266156 4.739711 6.219413 6.258825 4.709613 6.193570 5.968240 7.212494 6.171852 7.213701 5.983260 2.469398 4.291980 6.035546 7.263699 0.000000 6.079132 7.455142 5.784356 7.554263 5.381888 4.720438 3.877708 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0.93646 0.01920 0.14393 0.15571 1.17423 0.81420 0.72617 0.68320 0.88990 0.90996 0.91822 0.17476 0.18612 0.21771 1.17424 0.81421 0.72729 0.67648 0.87621 0.92556 0.91370 0.15510 0.21298 0.20775 1.17451 0.81372 0.80029 0.16329 0.88110 0.82998 0.77198 0.10713 0.02533 0.13979 1.17433 0.81393 0.75436 0.53015 0.76792 0.93719 0.93251 0.22634 0.12490 0.11484 1.17432 0.81396 0.75112 0.53614 0.77895 0.93085 0.93476 0.24217 0.14520 0.13242 1.17430 0.81412 0.73175 0.62149 0.84568 0.88820 0.91578 0.03992 0.15177 0.23269 1.17436 0.81410 0.75396 0.52590 0.76812 0.91648 0.94513 0.23515 -0.01531 0.14542 1.17437 0.81409 0.75464 0.52656 0.76458 0.93800 0.92397 0.24018 0.12724 -0.00955 1.17426 0.81427 0.73640 0.67230 0.83199 0.93334 0.93243 0.12045 0.22165 0.20372 1.17424 0.81429 0.73472 0.68690 0.95449 0.82565 0.92117 0.23075 0.10945 0.20964 1.17427 0.81432 0.75088 0.65894 0.85626 0.83529 0.97784 0.12925 0.13218 0.18915 0.51686 0.27976 0.51420 0.23302 0.51353 0.24799 0.52254 0.24410 0.51447 0.27567 0.51544 0.22736 0.51309 0.25233 0.51470 0.27714 0.51334 0.25707 0.51110 0.23770 0.52020 0.23275 0.52085 0.23008 0.52127 0.30181 0.52099 0.25368 0.52026 0.24732 0.52042 0.24829 0.51743 0.25354 0.51856 0.29206 0.51729 0.25548 0.51916 0.24059 0.51679 0.26357 0.51754 0.28667 0.51600 0.24600 0.51390 0.24122 0.51475 0.24825 -0.9770 -0.0503 0.9949 1.3953 -137.3819 -115.5856 -132.4332 1.6992 -7.6189 3.2105 -8.9150 12.8813 -3.9663 1.6992 -7.6189 3.2105 -17.4442 27.4097 63.4329 48.8827 8.6590 12.7820 19.0574 -20.8671 20.5165 -4.0396 -4625.3377 -2484.1830 -1559.0221 41.5261 -39.0352 100.0899 -28.7081 79.0869 -20.2822 -1147.9473 -1124.1973 -735.0010 -20.4983 40.6636 -31.6537 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.25239999999985 AuxInfo=1/0/N:11,12,19,20,21,18,17,10,15,14,9,16,8,7,13,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,9.3,10.3,13.3,14.3,15.3,19.1/rA:46SOO1NCCC3C3CCCCC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6s7;s5;s9;s6;s6;s2s3s5;s7;s8;s4s10;s14;s15s17;s4;s4;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.350158 0.000000 3.481512 2.324830 0.000000 5.613079 6.492557 7.534235 0.000000 1.935526 2.427112 2.493571 5.130037 0.000000 1.937030 4.706225 3.810452 6.531319 2.829737 0.000000 2.748027 3.733613 2.870900 5.491906 1.527118 2.519798 0.000000 2.741851 4.703209 3.537741 6.167298 2.513672 1.528533 1.413737 0.000000 2.869511 2.764412 3.724121 3.873147 1.550987 4.089268 2.586940 3.710748 0.000000 3.344737 4.265043 5.038948 2.529686 2.604702 4.308586 3.097405 3.914628 1.543038 0.000000 2.816269 6.015459 5.345243 6.563311 4.038664 1.543941 3.691118 2.567268 4.990854 4.761544 0.000000 2.848155 5.015936 3.682274 8.009009 3.723227 1.548749 3.475349 2.532962 5.181642 5.687312 2.560308 0.000000 2.743279 1.397184 1.252532 6.431901 1.540964 3.620847 2.517805 3.430308 2.577488 3.971733 5.049683 3.923480 0.000000 4.125760 4.402992 3.456477 5.679097 2.577729 3.830218 1.413654 2.450767 3.138876 3.568799 4.890387 4.671323 3.274273 0.000000 4.120565 5.981599 4.530547 6.923251 3.823645 2.581120 2.445804 1.415026 4.898245 4.915506 3.140114 3.246425 4.647514 2.824975 0.000000 4.755734 5.106969 6.240744 1.482747 3.951858 5.845846 4.502181 5.415778 2.540164 1.542502 6.211883 7.217993 5.115703 4.682843 6.324437 0.000000 5.144512 5.748207 4.469362 6.488858 3.865550 4.358050 2.447265 2.831217 4.479031 4.642304 5.212586 5.094132 4.534098 1.411398 2.448613 5.706584 0.000000 5.141386 6.422844 4.927484 7.065590 4.350885 3.869605 2.824655 2.450345 5.208723 5.220352 4.485119 4.505525 5.099805 2.446483 1.411953 6.448886 1.415118 0.000000 6.886517 7.392041 8.681513 1.477029 6.362653 7.949974 6.841530 7.603637 4.964395 3.830309 7.990972 9.401669 7.534241 6.940697 8.373092 2.448232 7.772631 8.447429 0.000000 6.101417 7.266993 7.912043 1.476789 5.540345 6.599716 5.492044 6.023623 4.512336 3.062731 6.505541 8.122863 6.946593 5.475725 6.491246 2.472720 5.983395 6.469244 2.442673 0.000000 4.534257 1.482418 2.720690 7.913170 3.794419 5.754217 4.940685 5.821492 4.228121 5.740681 7.132533 5.716118 2.433018 5.510122 7.026706 6.505788 6.771204 7.441776 8.728115 8.719965 0.000000 3.845152 2.922340 3.798402 4.169021 2.162779 4.866379 2.878188 4.209701 1.111083 2.182792 5.871417 5.863880 2.788826 2.929265 5.237405 2.736743 4.275914 5.264413 5.111083 4.711205 4.239358 0.000000 3.021783 2.410982 4.015487 4.134427 2.170247 4.622522 3.514185 4.538243 1.104352 2.186250 5.496857 5.592919 2.768049 4.173643 5.823302 2.803302 5.541884 6.241679 5.023848 5.064808 3.809455 1.769044 0.000000 2.921501 4.573459 5.374352 2.709877 2.893896 3.981742 3.478722 3.957660 2.182484 1.105239 4.171503 5.405303 4.301627 4.259124 5.023862 2.169402 5.261588 5.587066 4.032737 3.326023 6.039038 3.097450 2.515584 0.000000 3.669156 4.841029 5.136938 2.858075 2.804508 4.118341 2.702021 3.419484 2.176607 1.105764 4.509909 5.548673 4.254358 2.945426 4.172746 2.189514 3.792010 4.328291 4.255868 2.821093 6.299786 2.561579 3.094116 1.780496 0.000000 3.823979 6.876311 5.904988 7.346516 4.846679 2.189217 4.209227 2.883163 5.873438 5.613933 1.106907 2.807254 5.791648 5.241984 2.945477 7.059141 5.275839 4.289944 8.797071 7.104551 7.936598 6.664334 6.474193 5.108198 5.195598 0.000000 2.994123 6.172517 5.771834 5.647207 4.028854 2.196685 3.692547 2.793899 4.666666 4.118494 1.102810 3.523145 5.285915 4.783810 3.349698 5.469284 5.126270 4.518398 7.072687 5.519984 7.431258 5.559139 5.219117 3.466576 3.820445 1.794727 0.000000 2.984682 6.276649 5.803088 7.034765 4.591380 2.193124 4.537118 3.518116 5.505578 5.323635 1.104869 2.814486 5.472638 5.828276 4.192971 6.717908 6.256987 5.561094 8.397956 7.132809 7.309057 6.477673 5.819514 4.575669 5.259341 1.784056 1.792153 0.000000 3.847490 5.991211 4.403898 8.674243 4.565886 2.190632 3.993970 2.830904 6.023944 6.418814 2.822234 1.107758 4.804509 5.004948 3.035184 7.961126 5.124565 4.281479 10.107615 8.622424 6.654964 6.637373 6.546052 6.167922 6.118510 2.615829 3.829397 3.185776 0.000000 3.029057 5.326498 4.301380 8.433955 4.325184 2.196185 4.367581 3.493335 5.697394 6.192139 2.802684 1.104444 4.449992 5.648800 4.269014 7.687360 6.158534 5.574303 9.785593 8.666649 5.926027 6.485774 5.929605 5.753397 6.197848 3.141666 3.819706 2.604445 1.792545 0.000000 3.023014 4.368771 2.760204 8.224311 3.455708 2.195202 3.311565 2.741713 4.992733 5.772043 3.518388 1.102680 3.251396 4.395133 3.530569 7.264314 4.927262 4.566310 9.572498 8.409138 4.893893 5.531921 5.370011 5.657906 5.686125 3.822655 4.366654 3.819369 1.792888 1.795242 0.000000 4.620300 4.160075 3.588493 5.527777 2.802160 4.698739 2.180015 3.443711 2.947447 3.556512 5.804215 5.520394 3.282990 1.096032 3.920982 4.391055 2.175834 3.439399 6.638277 5.446102 5.219452 2.362775 3.916953 4.442704 3.103291 6.252129 5.634468 6.681910 5.955280 6.441658 5.122365 0.000000 4.615366 6.816427 5.305917 7.640814 4.694460 2.806816 3.440521 2.181448 5.814962 5.739376 2.956735 3.236479 5.489407 3.920953 1.095993 7.166874 3.440035 2.174840 9.110343 7.156044 7.814591 6.250530 6.682351 5.687624 5.013659 2.389043 3.322273 3.945677 2.715005 4.151821 3.756427 5.016947 0.000000 5.405245 5.253679 6.288120 2.163481 4.229780 6.373901 4.627071 5.707608 2.810419 2.187523 6.889942 7.688706 5.245061 4.476477 6.504456 1.125257 5.454094 6.393460 2.799199 2.760473 6.578096 2.541224 3.209697 3.097179 2.512704 7.664830 6.194149 7.501372 8.385189 8.267471 7.619575 3.969415 7.435879 0.000000 4.868882 4.856233 6.364725 2.097701 4.198670 6.255203 5.063709 6.014604 2.705163 2.168607 6.679104 7.535736 5.159238 5.378212 7.067856 1.108293 6.531887 7.291842 2.574326 3.400322 6.168670 2.956295 2.509131 2.546256 3.091073 7.618886 6.010289 7.042562 8.382328 7.889416 7.526293 5.012820 7.904244 1.791452 0.000000 6.172653 6.446908 5.210517 6.929013 4.752022 5.453345 3.440235 3.926728 5.177375 5.317649 6.280284 6.148326 5.315436 2.177338 3.441283 6.175734 1.095514 2.180759 8.109007 6.320376 7.400266 4.775799 6.239850 6.054298 4.442510 6.300374 6.143287 7.335996 6.132976 7.223157 5.920490 2.505896 4.344281 5.742291 7.035572 0.000000 6.168328 7.493589 5.900370 7.864552 5.446468 4.755063 3.920343 3.442559 6.272820 6.195199 5.188095 5.271533 6.159814 3.439410 2.177111 7.357392 2.180347 1.095693 9.227196 7.116594 8.468113 6.288410 7.319137 6.550145 5.239062 4.790824 5.227039 6.262362 4.853345 6.326573 5.384448 4.344443 2.502919 7.259800 8.253747 2.511783 0.000000 6.839398 7.131015 8.668659 2.121739 6.417869 8.127873 7.126406 7.929685 4.971995 4.049523 8.228552 9.513675 7.464792 7.352925 8.842389 2.674290 8.325508 9.019707 1.104898 3.396832 8.391970 5.177869 4.786086 4.151987 4.715080 9.122802 7.375969 8.522053 10.308733 9.804337 9.643662 7.007705 9.588220 3.150013 2.316755 8.725780 9.872819 0.000000 7.508546 7.649151 8.906772 2.181558 6.717356 8.525982 7.120904 8.009128 5.267130 4.279331 8.691962 9.954984 7.801475 7.006857 8.710767 2.795531 7.796220 8.611328 1.121294 2.791216 8.933918 5.174494 5.393305 4.723599 4.597395 9.460284 7.798828 9.187098 10.638895 10.423832 10.038012 6.565622 9.520473 2.682158 2.988349 7.988461 9.354723 1.800283 0.000000 7.572899 8.377018 9.603836 2.122341 7.217223 8.535000 7.611073 8.240080 5.897341 4.633225 8.391444 10.027127 8.466632 7.737627 8.928517 3.403245 8.463384 9.028954 1.105003 2.669707 9.736276 6.118683 5.981549 4.674121 4.951862 9.148423 7.403875 8.763218 10.686036 10.378219 10.293958 7.522795 9.581643 3.810431 3.585125 8.798572 9.742907 1.787790 1.799434 0.000000 5.421577 6.948491 7.329658 2.129127 4.967077 5.684673 4.733416 5.094513 4.205396 2.731605 5.524174 7.216029 6.447923 4.805831 5.487550 2.748471 5.217908 5.541473 3.398195 1.102588 8.421528 4.526792 4.898742 2.890859 2.209170 6.058837 4.536089 6.215832 7.646490 7.789982 7.567624 4.975359 6.098054 3.137093 3.756922 5.661123 6.179989 4.227291 3.825112 3.646148 0.000000 6.907916 8.280770 8.941451 2.117132 6.533658 7.347836 6.463867 6.860352 5.538924 4.045647 7.055098 8.891881 7.971838 6.487455 7.249179 3.418134 6.894173 7.261348 2.639557 1.104734 9.740245 5.796051 6.026140 4.114389 3.825059 7.602768 6.004470 7.621627 9.350650 9.383460 9.268398 6.514397 7.808840 3.767859 4.206504 7.214484 7.824694 3.639036 3.071996 2.385782 1.782716 0.000000 6.684228 7.473953 8.035437 2.176644 5.819664 7.112166 5.650661 6.323743 4.758622 3.499230 7.173711 8.591512 7.132927 5.351376 6.682228 2.791763 5.768324 6.423419 2.807645 1.121616 8.882309 4.696434 5.397818 4.044665 3.120185 7.712583 6.245784 7.897476 9.052046 9.235051 8.777584 5.177957 7.430541 2.606433 3.765542 5.916671 7.010227 3.823111 2.693858 3.145402 1.800319 1.801293 0.000000 5.120807 2.058080 3.786986 8.015407 4.481796 6.558922 5.766560 6.695131 4.605201 6.065950 7.847586 6.610207 3.313129 6.329545 7.953958 6.622604 7.648425 8.374092 8.672854 8.968639 1.099031 4.610353 3.957975 6.337119 6.765454 8.724362 8.070850 7.947407 7.598521 6.724449 5.859499 5.943430 8.751795 6.713665 6.112752 8.250937 9.420339 8.211764 8.872738 9.689134 8.786582 9.959763 9.149522 0.000000 4.460033 2.129448 2.714903 8.554198 4.108254 5.542121 5.178034 5.821069 4.829855 6.282653 6.911155 5.241358 2.717230 5.913359 7.013231 7.205386 7.090301 7.576536 9.454182 9.327745 1.103005 5.010708 4.444455 6.435540 6.801215 7.671123 7.357270 6.981478 6.170430 5.317359 4.392675 5.805199 7.682257 7.382894 6.897874 7.803659 8.578375 9.120188 9.747390 10.418457 8.933074 10.321395 9.569497 1.817031 0.000000 5.230915 2.132987 2.691682 8.358710 4.179284 6.218417 5.087080 6.052883 4.632885 6.175350 7.678041 6.128456 2.730841 5.399678 7.121927 6.906162 6.576897 7.353180 9.167312 9.062180 1.102909 4.401161 4.397804 6.626168 6.609253 8.395116 7.984819 7.971568 6.960498 6.479985 5.202255 5.003635 7.961878 6.807914 6.663017 7.078152 8.326207 8.906554 9.254743 10.208138 8.767241 10.123053 9.096079 1.817958 1.797568 0.000000 0.3200863 0.2014722 0.1665285 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= 261 262 262 262 262 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 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 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 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= 16290 NPrTT= 80715 LenC2= 14449 LenP2D= 44524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.25D-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= 258 260 260 260 260 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1264.33555627083 -1264.36397069335 -0.028414422527 -1264.63691179870 -0.272941105352 -1263.63027689284 1.006634905869 -1264.69908243426 -1.068805541427 -1264.79921787155 -0.100135437292 -1264.80083517918 -0.001617307626 -1264.80104009792 -0.000204918741 -1264.80108116963 -0.000041071709 -1264.80108499283 -0.000003823200 -1264.80109088540 -0.000005892573 -1264.80109132653 -0.000000441129 -1264.80109122970 0.000000096834 -1264.80109152413 -0.000000294429 -1264.80109156057 -0.000000036442 -1264.80109156167 -0.000000001099 -1264.80109156185 -0.000000000183 -1264.80109156182 0.000000000035 -1264.80109156 18 1.260761198397e+03 -6.897882474679e+03 2.405871483544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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. -3.84395674e-01 -1.98024205e-02 3.91408694e-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 7 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 1 0.004467556 0.021510664 -0.032455697 -0.015545444 0.005980294 -0.008730992 0.043473720 0.006295832 0.024563099 -0.007732442 -0.003041553 -0.005553191 -0.011955324 0.006699397 0.011654366 0.003138196 -0.018548486 -0.005764298 0.002212801 -0.002105656 -0.004388908 -0.001936716 0.008002565 -0.000575522 -0.014235604 0.003237310 -0.003034207 -0.006322796 0.006940427 0.009676252 -0.004812449 -0.008826125 -0.002880727 0.007557149 -0.003694410 -0.002712908 -0.021896119 -0.018536703 -0.006254228 -0.003217400 0.007063383 0.005105363 0.000653966 -0.006637445 -0.006573194 0.009643540 -0.000580408 -0.009696662 -0.000497071 -0.000078301 0.011014050 0.002001113 -0.010668583 0.002078171 -0.004314557 0.001585363 -0.009805251 -0.007165228 -0.011108202 -0.011126865 0.013740452 0.019338957 0.000581668 0.001366036 -0.001639555 0.008102445 0.004273878 0.004385666 -0.003971360 0.003586396 -0.000141940 -0.005497753 0.000704365 -0.006758566 0.001726894 0.002797547 -0.007355029 -0.000154434 -0.003339830 0.003924380 0.002960832 0.000181921 0.003259416 -0.004673291 -0.000548754 -0.007690649 0.000388393 -0.001425949 0.002881867 -0.004998950 0.001742878 0.003719288 0.002526293 0.000334607 0.005533498 0.002955217 0.000864554 -0.004583406 -0.005270448 -0.000482469 0.001521511 0.016697583 -0.002483043 0.005881321 -0.002783706 0.000616145 -0.000952875 0.006269193 0.001274862 -0.006030815 0.002156929 0.001214139 0.006181698 -0.001552225 -0.003915419 0.001652612 0.014825196 -0.003682260 -0.004655907 -0.001622164 0.006496114 -0.000498627 -0.000513945 -0.006626566 -0.000358062 -0.000980995 0.003345924 -0.001484223 0.014561986 -0.005009550 0.001853942 -0.003840369 0.007199160 -0.001524046 0.001139418 0.004257969 0.000050180 0.006428940 0.043473720 0.008564637 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1264.82612589110 -1264.82625755258 -0.000131661474 -1264.82625694103 0.000000611552 -1264.82617857798 0.000078363048 -1264.82617853549 0.000000042485 -1264.82617883070 -0.000000295204 -1264.82617910726 -0.000000276568 -1264.82617916076 -0.000000053499 -1264.82617916170 -0.000000000934 -1264.82617916185 -0.000000000153 -1264.82617916183 0.000000000021 -1264.82617916 11 1.259251117465e+03 -6.789660343897e+03 2.352775866753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644831. IVT= 237330 IEndB= 237330 NGot= 939524096 MDV= 289611686 LenX= 289611686 LenY= 289539421 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.073103 -18.806171 -18.756941 -13.981278 -10.026808 -9.960381 -9.950367 -9.949193 -9.920692 -9.918491 -9.910820 -9.910121 -9.909830 -9.909366 -9.909230 -9.903545 -9.901813 -9.900691 -9.891589 -9.884036 -9.881649 -7.673880 -5.697243 -5.692863 -5.682872 -1.006599 -0.927629 -0.827064 -0.804138 -0.752388 -0.739320 -0.690803 -0.673489 -0.668620 -0.647562 -0.628371 -0.624592 -0.620015 -0.590127 -0.552084 -0.551163 -0.534434 -0.505297 -0.503074 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22.686730 22.697945 22.714489 22.735157 22.805177 31.542045 41.512977 41.580434 191.774942 121.095997 29.115771 29.116594 22.050044 15.956178 15.957296 15.959866 15.958450 15.953112 15.953042 15.958671 15.955572 15.953804 15.954572 15.955853 15.957703 15.957716 15.956936 15.956266 15.956104 15.956689 18.393108 17.453406 17.459761 17.472941 2.484468 2.820419 1.743883 1.479857 1.531379 1.428410 1.473433 1.627036 1.623783 1.789797 1.416644 1.598320 1.419364 1.610323 1.689065 1.480295 1.634670 1.356605 1.308532 1.687788 1.330515 1.202401 1.254910 1.237969 1.218483 1.402314 1.207335 1.846619 1.195404 1.265793 1.164052 1.203380 1.113551 1.335377 1.271639 1.397465 1.011079 1.261161 1.067442 1.194146 1.281445 1.106126 1.141180 1.537861 1.733644 1.266726 1.500835 1.457793 1.452791 1.474746 1.357206 1.737876 2.285368 1.885960 1.703081 1.269105 1.980928 1.652334 2.221271 1.408868 1.573466 1.947791 2.187281 1.976520 1.127125 1.233979 1.576416 1.195019 1.278561 1.235774 1.403288 1.271808 1.119669 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2.761769 2.742053 2.580979 2.600266 2.894539 2.696458 2.650942 2.837370 2.745950 2.736460 2.653379 2.599153 2.607485 2.647460 2.667661 2.742402 2.682564 2.833552 2.794568 2.705216 3.166639 2.804557 2.734460 2.953941 2.992137 2.804756 2.954324 3.262740 3.121625 3.684747 3.059743 3.277419 5.129983 5.442308 13.893307 13.836160 13.856810 29.768243 57.409694 57.401916 57.391637 57.392668 57.411704 57.407378 57.402137 57.401745 57.397641 57.400811 57.402114 57.394901 57.387844 57.386842 57.384614 57.400389 57.394976 80.072096 105.848393 105.838407 495.314712 1.259251117465D+03 PT37677S Tue May 2 21:54:39 2017 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 N 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 H 0.272582 -0.226233 -0.196621 -0.034703 -0.575018 -0.368371 0.404399 0.463299 -0.444269 -0.341827 -0.694471 -0.683530 0.292880 -0.376458 -0.439881 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0.99452 1.01437 1.02670 1.03369 1.03677 1.04899 1.06050 1.06727 1.07876 1.08632 1.09172 1.09970 1.11336 1.13250 1.13696 1.14046 1.15936 1.17048 1.18108 1.18919 1.20865 1.21090 1.22776 1.23498 1.24803 1.28421 1.29314 1.32570 1.33701 1.35352 1.36824 1.46263 1.49997 1.56478 1.69385 1.78827 5.18192 5.22659 5.34424 7.52404 22.32722 22.46709 22.50703 22.53236 22.53359 22.58081 22.58859 22.59586 22.60153 22.62716 22.65422 22.66824 22.68673 22.69795 22.71449 22.73516 22.80518 31.54205 41.51298 41.58043 191.77494 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 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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 H 1S 2S 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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 N 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 H 1S|2S|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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74108 1.22728 0.97890 1.00696 1.07219 0.90310 1.80830 1.79482 1.79090 0.20955 0.21213 0.21320 0.82354 0.64510 0.58931 0.84370 0.50817 0.44084 1.13240 0.85927 0.95150 0.89638 1.16586 0.99055 1.25832 0.37169 0.16839 0.46948 1.13253 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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 N 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 H 0.190932 -0.263845 -0.223873 -0.075126 -0.502591 -0.321490 0.407771 0.443264 -0.418515 -0.360075 -0.682327 -0.659944 0.300359 -0.384884 -0.413222 -0.358607 -0.252291 -0.252538 -0.616746 -0.628170 -0.500900 0.190009 0.252605 0.229204 0.221302 0.206734 0.244587 0.228267 0.204851 0.224638 0.271393 0.240526 0.238798 0.168977 0.211380 0.228096 0.227138 0.225291 0.183345 0.220512 0.238616 0.217161 0.182124 0.232390 0.243884 0.240992 0.00000 -2.15562559e-01 -5.90624676e-02 4.93038414e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5479 -0.1501 1.2532 1.3759 -138.1362 -116.0611 -130.5773 0.0060 -7.5765 2.8586 -9.8780 12.1971 -2.3191 0.0060 -7.5765 2.8586 -9.9012 37.1542 84.4797 57.2156 13.0095 25.3337 28.1394 -15.1245 24.9060 1.6678 -5270.8672 -2579.8312 -1668.5185 196.2066 262.9956 239.1573 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AuxInfo=1/0/N:11,12,19,20,21,18,17,10,15,14,9,16,8,7,13,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,9.3,10.3,13.3,14.3,15.3,19.1/rA:46SOO1NCCC3C3CCCCC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6s7;s5;s9;s6;s6;s2s3s5;s7;s8;s4s10;s14;s15s17;s4;s4;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000033325 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H25NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.25239999999985 0 1 AuxInfo=1/0/N:11,12,19,20,21,18,17,10,15,14,9,16,8,7,13,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,9.3,10.3,13.3,14.3,15.3,19.1/rA:46SOO1NCCC3C3CCCCC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6s7;s5;s9;s6;s6;s2s3s5;s7;s8;s4s10;s14;s15s17;s4;s4;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5768.inp" -scrdir="/scratch/" chk=000033325-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 000033325 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 14 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 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 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 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| 0.000224 0.000048 0.106684 0.025458 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.919383e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1912.8072266211 268 616 268 83 83 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 0 282.25239999999985 AuxInfo=1/0/N:11,12,19,20,21,18,17,10,15,14,9,16,8,7,13,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,9.3,10.3,13.3,14.3,15.3,19.1/rA:46SOO1NCCC3C3CCCCC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6s7;s5;s9;s6;s6;s2s3s5;s7;s8;s4s10;s14;s15s17;s4;s4;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.350159 0.000000 3.481511 2.324830 0.000000 5.613079 6.492558 7.534234 0.000000 1.935526 2.427112 2.493570 5.130038 0.000000 1.937029 4.706225 3.810451 6.531319 2.829736 0.000000 2.748026 3.733613 2.870900 5.491906 1.527118 2.519799 0.000000 2.741851 4.703210 3.537741 6.167298 2.513672 1.528533 1.413739 0.000000 2.869511 2.764412 3.724121 3.873147 1.550987 4.089267 2.586939 3.710748 0.000000 3.344738 4.265044 5.038948 2.529685 2.604702 4.308587 3.097405 3.914629 1.543038 0.000000 2.816269 6.015459 5.345243 6.563311 4.038664 1.543942 3.691118 2.567267 4.990854 4.761544 0.000000 2.848154 5.015936 3.682274 8.009009 3.723226 1.548748 3.475350 2.532962 5.181642 5.687312 2.560309 0.000000 2.743279 1.397183 1.252531 6.431901 1.540964 3.620847 2.517805 3.430308 2.577488 3.971734 5.049683 3.923480 0.000000 4.125760 4.402993 3.456478 5.679097 2.577730 3.830219 1.413655 2.450768 3.138876 3.568799 4.890387 4.671323 3.274274 0.000000 4.120564 5.981599 4.530547 6.923250 3.823645 2.581120 2.445805 1.415026 4.898244 4.915506 3.140113 3.246425 4.647514 2.824976 0.000000 4.755735 5.106969 6.240743 1.482747 3.951858 5.845846 4.502181 5.415779 2.540164 1.542502 6.211883 7.217993 5.115703 4.682843 6.324437 0.000000 5.144512 5.748207 4.469362 6.488858 3.865550 4.358050 2.447265 2.831217 4.479031 4.642304 5.212586 5.094132 4.534098 1.411397 2.448614 5.706584 0.000000 5.141385 6.422844 4.927483 7.065590 4.350884 3.869605 2.824655 2.450345 5.208722 5.220352 4.485118 4.505525 5.099805 2.446482 1.411954 6.448886 1.415118 0.000000 6.886517 7.392041 8.681513 1.477028 6.362653 7.949973 6.841529 7.603637 4.964394 3.830309 7.990972 9.401668 7.534241 6.940696 8.373092 2.448231 7.772630 8.447429 0.000000 6.101417 7.266994 7.912043 1.476789 5.540345 6.599716 5.492044 6.023624 4.512336 3.062730 6.505541 8.122862 6.946594 5.475724 6.491246 2.472720 5.983395 6.469244 2.442672 0.000000 4.534257 1.482418 2.720690 7.913170 3.794419 5.754217 4.940685 5.821493 4.228122 5.740681 7.132533 5.716117 2.433018 5.510123 7.026706 6.505788 6.771205 7.441776 8.728115 8.719965 0.000000 3.845151 2.922340 3.798401 4.169021 2.162779 4.866379 2.878188 4.209701 1.111083 2.182791 5.871416 5.863879 2.788826 2.929265 5.237405 2.736743 4.275914 5.264413 5.111083 4.711205 4.239358 0.000000 3.021783 2.410982 4.015487 4.134427 2.170248 4.622523 3.514185 4.538244 1.104353 2.186250 5.496857 5.592919 2.768049 4.173644 5.823303 2.803302 5.541884 6.241680 5.023848 5.064809 3.809455 1.769044 0.000000 2.921501 4.573459 5.374351 2.709877 2.893896 3.981742 3.478721 3.957660 2.182484 1.105239 4.171503 5.405302 4.301626 4.259123 5.023862 2.169403 5.261587 5.587065 4.032736 3.326023 6.039037 3.097449 2.515584 0.000000 3.669156 4.841030 5.136937 2.858075 2.804509 4.118342 2.702021 3.419485 2.176607 1.105763 4.509909 5.548673 4.254358 2.945426 4.172747 2.189513 3.792010 4.328292 4.255867 2.821093 6.299786 2.561578 3.094116 1.780496 0.000000 3.823979 6.876312 5.904989 7.346516 4.846679 2.189218 4.209228 2.883163 5.873438 5.613934 1.106907 2.807254 5.791649 5.241985 2.945477 7.059142 5.275839 4.289944 8.797071 7.104551 7.936598 6.664334 6.474194 5.108198 5.195598 0.000000 2.994123 6.172518 5.771835 5.647207 4.028855 2.196686 3.692547 2.793900 4.666666 4.118495 1.102810 3.523146 5.285915 4.783811 3.349698 5.469284 5.126270 4.518398 7.072686 5.519984 7.431259 5.559139 5.219118 3.466576 3.820446 1.794727 0.000000 2.984682 6.276649 5.803089 7.034765 4.591381 2.193125 4.537119 3.518116 5.505578 5.323636 1.104870 2.814487 5.472638 5.828276 4.192971 6.717908 6.256987 5.561094 8.397955 7.132808 7.309057 6.477673 5.819515 4.575669 5.259341 1.784057 1.792153 0.000000 3.847489 5.991210 4.403897 8.674242 4.565886 2.190631 3.993970 2.830904 6.023944 6.418814 2.822234 1.107758 4.804508 5.004948 3.035183 7.961126 5.124565 4.281478 10.107615 8.622423 6.654963 6.637372 6.546052 6.167921 6.118510 2.615829 3.829397 3.185776 0.000000 3.029057 5.326499 4.301380 8.433955 4.325184 2.196185 4.367582 3.493335 5.697394 6.192140 2.802685 1.104445 4.449992 5.648801 4.269014 7.687360 6.158534 5.574303 9.785593 8.666650 5.926027 6.485774 5.929605 5.753397 6.197849 3.141666 3.819706 2.604445 1.792545 0.000000 3.023013 4.368772 2.760204 8.224310 3.455708 2.195201 3.311565 2.741713 4.992733 5.772043 3.518389 1.102680 3.251396 4.395133 3.530569 7.264314 4.927262 4.566309 9.572498 8.409138 4.893893 5.531920 5.370011 5.657906 5.686125 3.822655 4.366654 3.819369 1.792888 1.795242 0.000000 4.620299 4.160075 3.588492 5.527777 2.802159 4.698739 2.180015 3.443711 2.947447 3.556512 5.804215 5.520394 3.282990 1.096032 3.920983 4.391055 2.175834 3.439399 6.638277 5.446103 5.219452 2.362775 3.916953 4.442703 3.103292 6.252129 5.634469 6.681910 5.955280 6.441658 5.122364 0.000000 4.615365 6.816427 5.305917 7.640814 4.694460 2.806815 3.440521 2.181448 5.814962 5.739376 2.956735 3.236479 5.489407 3.920953 1.095993 7.166875 3.440035 2.174840 9.110343 7.156044 7.814591 6.250530 6.682351 5.687624 5.013659 2.389043 3.322274 3.945677 2.715005 4.151821 3.756426 5.016947 0.000000 5.405245 5.253679 6.288120 2.163481 4.229780 6.373901 4.627070 5.707608 2.810419 2.187522 6.889941 7.688706 5.245061 4.476477 6.504456 1.125256 5.454094 6.393460 2.799198 2.760473 6.578096 2.541225 3.209697 3.097179 2.512703 7.664831 6.194149 7.501371 8.385188 8.267471 7.619574 3.969415 7.435879 0.000000 4.868881 4.856233 6.364724 2.097701 4.198670 6.255203 5.063708 6.014603 2.705162 2.168606 6.679104 7.535736 5.159237 5.378212 7.067855 1.108293 6.531886 7.291842 2.574326 3.400322 6.168670 2.956295 2.509131 2.546255 3.091072 7.618886 6.010289 7.042561 8.382327 7.889416 7.526292 5.012820 7.904243 1.791452 0.000000 6.172653 6.446908 5.210517 6.929014 4.752022 5.453345 3.440235 3.926728 5.177375 5.317649 6.280284 6.148326 5.315436 2.177338 3.441283 6.175734 1.095514 2.180759 8.109007 6.320376 7.400267 4.775799 6.239851 6.054298 4.442511 6.300374 6.143288 7.335997 6.132975 7.223157 5.920489 2.505896 4.344281 5.742291 7.035572 0.000000 6.168328 7.493589 5.900370 7.864552 5.446468 4.755064 3.920344 3.442559 6.272819 6.195199 5.188095 5.271533 6.159815 3.439409 2.177112 7.357392 2.180347 1.095694 9.227195 7.116595 8.468113 6.288410 7.319138 6.550145 5.239063 4.790824 5.227039 6.262363 4.853345 6.326573 5.384448 4.344444 2.502920 7.259800 8.253746 2.511782 0.000000 6.839398 7.131015 8.668659 2.121739 6.417870 8.127873 7.126406 7.929686 4.971996 4.049523 8.228552 9.513675 7.464793 7.352925 8.842389 2.674290 8.325507 9.019707 1.104898 3.396833 8.391970 5.177870 4.786086 4.151987 4.715080 9.122803 7.375969 8.522053 10.308733 9.804338 9.643662 7.007706 9.588220 3.150013 2.316755 8.725781 9.872819 0.000000 7.508546 7.649151 8.906771 2.181558 6.717356 8.525983 7.120903 8.009129 5.267130 4.279331 8.691961 9.954984 7.801475 7.006857 8.710767 2.795530 7.796220 8.611328 1.121294 2.791216 8.933918 5.174494 5.393305 4.723599 4.597395 9.460285 7.798828 9.187098 10.638894 10.423833 10.038012 6.565622 9.520474 2.682159 2.988349 7.988462 9.354723 1.800282 0.000000 7.572899 8.377018 9.603835 2.122341 7.217224 8.535001 7.611073 8.240081 5.897341 4.633224 8.391444 10.027127 8.466632 7.737627 8.928517 3.403245 8.463384 9.028954 1.105003 2.669707 9.736277 6.118683 5.981550 4.674122 4.951862 9.148424 7.403875 8.763218 10.686036 10.378220 10.293958 7.522795 9.581643 3.810431 3.585126 8.798572 9.742907 1.787791 1.799434 0.000000 5.421577 6.948492 7.329657 2.129127 4.967078 5.684673 4.733416 5.094513 4.205396 2.731606 5.524174 7.216029 6.447923 4.805831 5.487550 2.748472 5.217907 5.541473 3.398195 1.102588 8.421529 4.526792 4.898743 2.890859 2.209170 6.058837 4.536089 6.215832 7.646489 7.789983 7.567624 4.975359 6.098054 3.137093 3.756922 5.661123 6.179989 4.227292 3.825113 3.646148 0.000000 6.907916 8.280771 8.941451 2.117132 6.533658 7.347837 6.463867 6.860353 5.538924 4.045647 7.055098 8.891881 7.971838 6.487454 7.249180 3.418134 6.894173 7.261348 2.639557 1.104734 9.740246 5.796051 6.026141 4.114390 3.825059 7.602769 6.004471 7.621627 9.350650 9.383461 9.268398 6.514397 7.808841 3.767859 4.206504 7.214484 7.824694 3.639037 3.071996 2.385781 1.782717 0.000000 6.684228 7.473953 8.035436 2.176645 5.819665 7.112166 5.650660 6.323744 4.758622 3.499229 7.173710 8.591511 7.132927 5.351375 6.682228 2.791762 5.768323 6.423419 2.807645 1.121616 8.882309 4.696434 5.397818 4.044665 3.120185 7.712583 6.245784 7.897476 9.052046 9.235051 8.777584 5.177957 7.430541 2.606433 3.765542 5.916671 7.010227 3.823111 2.693859 3.145402 1.800319 1.801293 0.000000 5.120806 2.058079 3.786985 8.015407 4.481796 6.558922 5.766560 6.695131 4.605201 6.065950 7.847586 6.610206 3.313129 6.329546 7.953958 6.622604 7.648425 8.374091 8.672854 8.968639 1.099030 4.610353 3.957975 6.337118 6.765454 8.724362 8.070850 7.947407 7.598519 6.724449 5.859498 5.943429 8.751794 6.713665 6.112752 8.250937 9.420339 8.211764 8.872738 9.689135 8.786582 9.959764 9.149522 0.000000 4.460033 2.129447 2.714902 8.554198 4.108254 5.542121 5.178034 5.821069 4.829855 6.282653 6.911155 5.241357 2.717229 5.913359 7.013230 7.205386 7.090301 7.576535 9.454182 9.327745 1.103005 5.010707 4.444454 6.435539 6.801214 7.671123 7.357269 6.981478 6.170429 5.317359 4.392674 5.805198 7.682257 7.382893 6.897873 7.803658 8.578375 9.120188 9.747389 10.418457 8.933074 10.321395 9.569497 1.817031 0.000000 5.230915 2.132986 2.691682 8.358709 4.179284 6.218416 5.087079 6.052883 4.632885 6.175350 7.678040 6.128455 2.730840 5.399678 7.121926 6.906162 6.576897 7.353179 9.167311 9.062179 1.102909 4.401160 4.397804 6.626167 6.609252 8.395116 7.984819 7.971568 6.960497 6.479985 5.202254 5.003634 7.961878 6.807913 6.663016 7.078152 8.326206 8.906553 9.254742 10.208138 8.767241 10.123053 9.096078 1.817958 1.797568 0.000000 C17H25NO2S 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 0 282.25239999999985 AuxInfo=1/0/N:11,12,19,20,21,18,17,10,15,14,9,16,8,7,13,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,9.3,10.3,13.3,14.3,15.3,19.1/rA:46SOO1NCCC3C3CCCCC3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s5;s6s7;s5;s9;s6;s6;s2s3s5;s7;s8;s4s10;s14;s15s17;s4;s4;s2;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3200863 0.2014722 0.1665285 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= 16290 NPrTT= 80715 LenC2= 14449 LenP2D= 44524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.25D-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= 260 260 260 260 260 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1264.37710538304 -1264.35162599268 0.025479390359 -1264.62930399130 -0.277677998618 -1263.77514975528 0.854154236019 -1264.75215473302 -0.977004977740 -1264.82321081272 -0.071056079704 -1264.82585998903 -0.002649176305 -1264.82603026423 -0.000170275207 -1264.82607384573 -0.000043581500 -1264.82607770044 -0.000003854705 -1264.82618754034 -0.000109839906 -1264.82618799197 -0.000000451626 -1264.82618789794 0.000000094026 -1264.82618836131 -0.000000463371 -1264.82618841625 -0.000000054933 -1264.82618841849 -0.000000002239 -1264.82618841880 -0.000000000315 -1264.82618841879 0.000000000009 -1264.82618841888 -0.000000000084 -1264.82618842 19 1.259251024282e+03 -6.789660145732e+03 2.352775706411e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645279. IVT= 237778 IEndB= 237778 NGot= 939524096 MDV= 289611238 LenX= 289611238 LenY= 289538973 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= 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420956. 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 3.17D+02 6.75D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.11D+02 3.77D+00. 138 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 3.62D-01 6.40D-02. 138 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 1.12D-04 6.63D-04. 72 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 1.13D-08 1.00D-05. 7 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 1.21D-12 9.86D-08. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 8.75D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 634 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.187 -16.779 227.466 -10.064 -3.140 199.539 310.257 -59.800 399.045 -18.552 -7.381 391.306 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5067S Tue May 2 22:16:03 2017 -88.07312 -18.80617 -18.75694 -13.98128 -10.02681 -9.96039 -9.95037 -9.94919 -9.92069 -9.91849 -9.91082 -9.91012 -9.90983 -9.90936 -9.90923 -9.90354 -9.90181 -9.90070 -9.89159 -9.88404 -9.88166 -7.67389 -5.69725 -5.69287 -5.68288 -1.00660 -0.92763 -0.82706 -0.80414 -0.75239 -0.73932 -0.69081 -0.67349 -0.66862 -0.64756 -0.62837 -0.62460 -0.62002 -0.59013 -0.55208 -0.55116 -0.53444 -0.50530 -0.50307 -0.49512 -0.45585 -0.43368 -0.42822 -0.42007 -0.41726 -0.41263 -0.40778 -0.40286 -0.39631 -0.39107 -0.38749 -0.38213 -0.37816 -0.36863 -0.36182 -0.35619 -0.34481 -0.33918 -0.33789 -0.33748 -0.32562 -0.31974 -0.31600 -0.30805 -0.30696 -0.30528 -0.29814 -0.29391 -0.29223 -0.28248 -0.27545 -0.26817 -0.25512 -0.22694 -0.22655 -0.22107 -0.18857 -0.15252 -0.05980 -0.04479 -0.03775 -0.00547 0.03100 0.04291 0.07894 0.08202 0.08584 0.09365 0.09451 0.10392 0.11059 0.11365 0.11780 0.12212 0.12693 0.13142 0.13350 0.13699 0.14394 0.15227 0.15826 0.16027 0.16447 0.16612 0.16917 0.17280 0.17574 0.17914 0.18525 0.18705 0.19187 0.19502 0.19807 0.19887 0.20887 0.20968 0.21300 0.21698 0.22635 0.22940 0.23557 0.24192 0.24339 0.24803 0.25049 0.25675 0.25942 0.26884 0.27598 0.27787 0.28208 0.28746 0.29341 0.30596 0.30614 0.31557 0.31637 0.32732 0.32821 0.34128 0.34439 0.35361 0.35844 0.36571 0.36864 0.37025 0.38199 0.38409 0.38685 0.39108 0.40201 0.40781 0.41002 0.41473 0.42772 0.43508 0.45215 0.45943 0.46274 0.46746 0.47678 0.48381 0.48682 0.49005 0.49416 0.50957 0.52204 0.52669 0.54471 0.55555 0.57104 0.58457 0.60186 0.61135 0.62499 0.62968 0.64943 0.66152 0.68221 0.68605 0.70610 0.70989 0.72228 0.75053 0.75933 0.77156 0.78928 0.81292 0.83032 0.83936 0.85383 0.85662 0.88175 0.89684 0.90623 0.91641 0.92535 0.93064 0.95439 0.97093 0.97359 0.98771 0.99448 1.01437 1.02671 1.03368 1.03677 1.04899 1.06052 1.06727 1.07876 1.08631 1.09171 1.09970 1.11335 1.13250 1.13695 1.14046 1.15933 1.17048 1.18108 1.18917 1.20865 1.21090 1.22776 1.23499 1.24803 1.28420 1.29314 1.32568 1.33701 1.35353 1.36823 1.46264 1.49996 1.56478 1.69383 1.78828 5.18191 5.22659 5.34423 7.52402 22.32722 22.46709 22.50703 22.53236 22.53359 22.58081 22.58859 22.59586 22.60153 22.62716 22.65421 22.66824 22.68673 22.69794 22.71449 22.73516 22.80518 31.54205 41.51298 41.58044 191.77493 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 N 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 H 0.190875 -0.263815 -0.223812 -0.075163 -0.502704 -0.321588 0.407942 0.443313 -0.418779 -0.360017 -0.682113 -0.659895 0.300257 -0.384918 -0.413274 -0.358579 -0.252297 -0.252523 -0.616689 -0.628106 -0.500866 0.190071 0.252653 0.229183 0.221309 0.206702 0.244540 0.228244 0.204851 0.224635 0.271402 0.240568 0.238825 0.168958 0.211378 0.228081 0.227124 0.225281 0.183334 0.220492 0.238607 0.217151 0.182106 0.232382 0.243887 0.240985 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 S O O N C C C C C C C C C C C C C C C C C 0.190875 -0.263815 -0.223812 -0.075163 -0.502704 -0.321588 0.407942 0.443313 0.023946 0.090476 -0.002627 0.040994 0.300257 -0.144350 -0.174449 0.021757 -0.024216 -0.025399 0.012417 0.009758 0.216389 0.00000 -2.98211581e-01 -8.28273784e-02 4.44211044e-01 2.02187258e+02 -1.67791469e+01 2.27465594e+02 -1.00641071e+01 -3.14035218e+00 1.99538761e+02 -26.3748 -8.0233 -0.0010 0.0007 0.0013 6.1143 11.7277 30.1592 34.1926 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 -25.3943 29.8619 34.0277 44.9135 62.4630 69.7430 100.7304 105.2106 110.1919 120.2279 129.3937 157.4088 186.4648 198.1452 223.6851 229.0302 233.6610 242.0805 247.0093 256.5864 262.5818 278.5153 294.1404 309.2617 327.7819 345.7133 356.6359 364.5699 402.5070 414.5432 431.2094 480.3380 489.0552 511.6905 551.0229 578.9344 607.6275 630.2487 678.4376 712.7816 735.7896 756.2850 761.8264 768.7820 794.6161 816.6850 853.8322 882.8293 883.7193 916.8559 940.8529 949.5851 974.5786 987.2217 1005.2146 1016.5117 1032.1898 1034.3769 1038.5297 1067.8948 1072.2912 1085.6204 1092.0801 1104.0421 1112.3018 1114.2895 1134.6365 1144.7987 1148.6468 1156.7002 1167.1898 1169.6912 1175.5049 1215.5638 1224.9258 1258.8692 1267.0600 1279.9744 1288.0652 1292.7551 1297.7908 1348.6080 1376.0135 1379.1731 1380.6697 1397.8710 1418.4281 1420.2905 1435.1701 1442.2284 1452.3173 1456.7427 1459.7896 1460.4662 1461.5303 1462.9606 1463.9156 1472.9634 1474.0432 1477.2125 1477.5985 1482.3799 1484.5094 1488.8375 1593.0170 1606.7085 1618.0503 2801.7352 2834.1664 2851.4755 2967.2001 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