Gaussian 09 GINC-KIMIK2069 CBGUSER 000294258 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 404.2202191999998 0 1 AuxInfo=1/0/N:26,27,23,24,25,21,22,20,14,16,19,15,13,17,18,2,3,4,5,6,7,12,9,8,10,11,1/E:(1,2)(3,4)(14,15)(16,17,18,19,20,21)(25,26)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,25.1,26.1/rA:46SFFFFFFOOO1O1NCCCC3CCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s1;s1;s8;s13;s9s14;s15;s2s3s4s13;s5s6s7s13;s1;s16s19;s16;s19;s12;s12;s21s22;s23;s24;s14;s14;s15;s20;s21;s23;s23;s24;s24;s22;s8;s25;s9;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28382.inp" -scrdir="/scratch/" chk=000294258.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294258 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 19 19 19 19 19 19 16 16 16 16 14 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 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 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 1 1 1 1 1 1 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 3 4 5 6 7 8 8 9 9 12 12 13 13 13 14 14 14 15 15 16 16 19 19 20 21 21 22 22 23 23 23 24 24 24 25 26 26 26 27 27 27 10 11 12 19 17 17 17 18 18 18 13 38 15 40 23 24 14 17 18 15 28 29 16 30 20 21 20 22 31 25 32 25 37 26 33 34 27 35 36 39 41 42 43 44 45 46 1.4503 1.4504 1.7225 1.7433 1.3426 1.3353 1.3383 1.3391 1.338 1.337 1.4168 0.994 1.4423 0.9812 1.4895 1.4878 1.5265 1.5719 1.5672 1.5412 1.1134 1.1208 1.5137 1.1133 1.4016 1.4036 1.3954 1.3967 1.1 1.3967 1.0933 1.3999 1.0962 1.5273 1.1135 1.1185 1.5262 1.1145 1.1157 1.0905 1.1003 1.0993 1.0959 1.1045 1.1006 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 12 13 15 1 1 23 8 8 8 14 14 17 13 13 13 15 15 28 9 9 9 14 14 16 15 15 20 2 2 2 3 3 4 5 5 5 6 6 7 1 1 20 16 16 19 16 16 25 19 19 25 12 12 12 26 26 33 12 12 12 27 27 35 21 21 22 23 23 23 41 41 42 24 24 24 44 44 45 1 1 1 1 1 1 8 9 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 11 12 19 12 19 19 38 40 23 24 24 14 17 18 17 18 18 15 28 29 28 29 29 14 16 30 16 30 30 20 21 21 3 4 13 4 13 13 6 7 13 7 13 13 20 22 22 19 31 31 25 32 32 25 37 37 26 33 34 33 34 34 27 35 36 35 36 36 22 39 39 41 42 43 42 43 43 44 45 46 45 46 46 119.5377 106.6883 108.9053 110.8499 107.691 101.7116 111.6063 110.8714 115.6797 117.296 115.7326 114.0948 105.9389 101.0286 110.1769 113.6697 111.4143 115.7777 111.2702 111.0607 107.9332 107.2291 102.6745 101.4526 110.2786 107.2671 113.1184 112.6186 111.4857 120.0693 120.2561 119.6673 103.8657 104.3766 113.396 105.2957 114.0708 114.7062 105.0195 104.141 114.9726 104.3882 111.1934 115.9911 119.9079 119.6443 120.431 119.9367 119.5002 120.5518 120.1404 120.2064 119.6525 119.7775 120.3282 119.8906 115.0982 108.1576 107.0647 110.0197 109.5772 106.5482 115.6387 107.4468 107.8235 109.9936 109.6079 105.8579 120.0428 119.9938 119.9615 112.0169 111.9871 111.0091 107.3131 107.5717 106.6631 112.074 111.6597 111.4779 106.1055 107.4914 107.7425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 19 19 10 10 11 11 12 12 38 38 38 40 40 40 1 1 1 24 24 24 1 1 1 23 23 23 8 8 8 17 17 17 18 18 18 8 8 8 14 14 14 18 18 18 8 8 8 14 14 14 17 17 17 13 13 13 28 28 28 29 29 29 9 9 14 14 30 30 15 15 21 21 15 15 20 20 1 1 22 22 1 1 20 20 16 16 32 32 19 19 37 37 12 12 12 33 33 33 34 34 34 12 12 12 35 35 35 36 36 36 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 12 12 12 12 12 12 19 19 19 19 19 19 13 13 13 15 15 15 23 23 23 23 23 23 24 24 24 24 24 24 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 23 24 23 24 23 24 20 22 20 22 20 22 14 17 18 14 16 30 26 33 34 26 33 34 27 35 36 27 35 36 15 28 29 15 28 29 15 28 29 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 9 16 30 9 16 30 9 16 30 20 21 20 21 20 21 19 31 19 31 25 32 25 32 16 31 16 31 25 37 25 37 22 39 22 39 21 39 21 39 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 -27.859 -170.068 103.817 -38.392 -141.9126 75.8784 148.1237 -30.3907 17.1119 -161.4026 -99.4814 82.0042 -30.8462 90.5309 -153.2048 -174.0575 -53.9294 67.6547 -64.792 171.7404 57.2698 78.0154 -45.4522 -159.9228 65.4864 -57.7698 -171.4677 -76.7029 160.0409 46.343 -51.9213 71.7847 -174.4989 -170.9224 -47.2165 66.5 63.2191 -173.075 -59.3585 -73.3876 45.2492 166.8205 50.4799 169.1167 -69.312 177.6041 -63.7592 57.8121 153.6481 34.4918 -84.5564 30.9941 -88.1622 152.7896 -94.2063 146.6374 27.5893 -161.951 79.9502 -47.5891 72.618 -45.4808 -173.0201 -37.3693 -155.4681 76.9927 -35.8708 143.141 76.9531 -104.0351 -154.9167 24.0951 179.7058 0.9224 0.6881 -178.0953 -179.6043 0.6971 -0.5885 179.7129 -179.1115 -0.3411 -0.6089 178.1615 178.9295 -0.3752 0.423 -178.8817 0.4055 179.904 -179.8942 -0.3957 -0.3201 -179.8188 178.9876 -0.511 -53.0247 67.6025 -173.2985 69.4494 -169.9234 -50.8244 -173.7224 -53.0952 66.0038 -60.1926 58.6981 179.2699 61.7129 -179.3964 -58.8246 177.7079 -63.4014 57.1704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 276 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= 20910 NPrTT= 106653 LenC2= 16988 LenP2D= 51596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.99D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00186 0.00301 0.00343 0.00454 0.00552 0.00592 0.00618 0.00752 0.00783 0.00929 0.01075 0.01112 0.01575 0.01646 0.01799 0.02047 0.02096 0.02109 0.02110 0.02142 0.02336 0.02595 0.03582 0.03640 0.04358 0.04732 0.05056 0.05191 0.05326 0.05404 0.05503 0.05672 0.05799 0.05821 0.05966 0.06270 0.07624 0.07923 0.08249 0.08498 0.08857 0.09251 0.09361 0.10100 0.10331 0.10621 0.11396 0.12429 0.12917 0.13356 0.13528 0.15265 0.15736 0.15777 0.15905 0.15925 0.15996 0.16015 0.16022 0.16029 0.16072 0.16184 0.16419 0.16554 0.17525 0.18048 0.18378 0.19717 0.20256 0.21196 0.21852 0.22024 0.22500 0.23069 0.23453 0.23647 0.23974 0.24924 0.25093 0.25306 0.25583 0.26224 0.26907 0.27781 0.28229 0.29218 0.29574 0.29821 0.30041 0.31010 0.31052 0.31441 0.31625 0.31941 0.32050 0.32145 0.32317 0.32537 0.32609 0.33150 0.33326 0.33696 0.33768 0.33860 0.33934 0.34104 0.34120 0.34332 0.34349 0.34702 0.34766 0.38369 0.39861 0.41679 0.42308 0.43469 0.44965 0.45619 0.45909 0.46252 0.46817 0.48966 0.50978 0.51178 0.52742 0.55117 0.56860 0.57584 0.58306 0.60634 0.94141 RFO step: Lambda=-8.32653732D-08. 1 2 3 0.00151403 0.00000119 0.00000000 0.00000060 0.00000008 0.00000008 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 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 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 3.07952 3.09555 3.53062 3.58199 2.66488 2.63520 2.67347 2.66631 2.68841 2.63903 2.73911 1.88059 2.78972 1.87335 2.82250 2.81821 2.93347 2.95600 2.97201 2.92658 2.08469 2.08518 2.89022 2.09407 2.68752 2.68185 2.64184 2.65622 2.07130 2.67739 2.07106 2.66930 2.06807 2.92291 2.09377 2.08642 2.92281 2.09205 2.09463 2.06811 2.08126 2.08602 2.08979 2.08455 2.08446 2.08996 2.11020 1.83470 1.89058 2.00168 1.85111 1.73757 1.90756 1.90642 1.95092 1.98223 2.10563 2.00617 1.81052 1.89198 1.89150 1.93648 1.92274 2.04885 1.87686 1.90735 1.87782 1.87259 1.87344 1.77482 1.93368 1.92004 1.99589 1.93288 1.90327 2.08589 2.11873 2.07841 1.86512 1.86640 1.92764 1.87948 1.98504 1.93489 1.85524 1.87409 1.96987 1.86104 1.90342 1.99230 2.05340 2.06465 2.16488 2.06282 2.12122 2.09894 2.11192 2.08419 2.08706 2.04946 2.10308 2.13055 2.06556 1.81911 1.86070 1.93349 1.90107 1.87394 2.08278 1.86842 1.82279 1.91027 1.92191 1.84190 2.09795 2.09323 2.09198 1.96869 1.92869 1.90243 1.89433 1.89020 1.87695 1.93605 1.95346 1.89897 1.90265 1.89197 1.87890 -0.63711 -3.09177 1.72287 -0.73179 -2.59306 1.23546 2.56392 -0.55443 0.27447 -2.84387 -1.80751 1.35733 0.71187 2.77376 -1.46590 -3.05977 -0.93151 1.17427 -1.05240 3.07441 1.09536 1.34743 -0.80894 -2.78800 1.34680 -0.83283 -2.78072 -1.04090 3.06265 1.11477 -1.04981 1.06866 3.09696 -3.06558 -0.94710 1.08119 1.10446 -3.06025 -1.03195 -1.23239 0.86445 2.98528 0.90727 3.00412 -1.15824 3.02889 -1.15745 0.96338 2.93814 0.88044 -1.19868 0.71966 -1.33804 2.86603 -1.37497 2.85051 0.77139 -3.11670 1.08180 -1.07686 1.04851 -1.03617 3.08835 -0.96253 -3.04722 1.07731 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0.00020 0.00017 0.00041 0.00036 0.00033 0.00056 0.00055 0.00060 0.00064 0.00064 0.00068 0.00052 0.00051 0.00056 -0.00003 -0.00002 -0.00007 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00003 0.00032 0.00072 0.00027 0.00067 0.00025 0.00064 0.00046 0.00039 0.00008 0.00000 -0.00050 -0.00054 -0.00012 -0.00015 -0.00011 -0.00004 0.00004 0.00012 0.00003 0.00000 -0.00013 -0.00015 0.00003 0.00009 0.00006 0.00012 0.00009 0.00003 0.00012 0.00006 0.00142 0.00128 0.00137 0.00146 0.00132 0.00141 0.00139 0.00125 0.00134 0.00070 0.00071 0.00073 0.00068 0.00069 0.00070 0.00070 0.00071 0.00073 3.07943 3.09556 3.53125 3.58210 2.66480 2.63529 2.67338 2.66626 2.68856 2.63900 2.73940 1.88062 2.78979 1.87335 2.82251 2.81822 2.93349 2.95600 2.97182 2.92665 2.08468 2.08519 2.89019 2.09408 2.68752 2.68184 2.64181 2.65620 2.07129 2.67742 2.07104 2.66931 2.06806 2.92297 2.09377 2.08642 2.92279 2.09203 2.09464 2.06811 2.08125 2.08602 2.08978 2.08458 2.08449 2.08995 2.10998 1.83455 1.89081 2.00206 1.85122 1.73717 1.90750 1.90645 1.95057 1.98214 2.10542 2.00605 1.81043 1.89200 1.89150 1.93656 1.92285 2.04899 1.87677 1.90734 1.87780 1.87254 1.87348 1.77481 1.93372 1.92002 1.99577 1.93286 1.90339 2.08583 2.11879 2.07842 1.86509 1.86641 1.92767 1.87944 1.98499 1.93497 1.85523 1.87411 1.96989 1.86099 1.90343 1.99231 2.05337 2.06460 2.16496 2.06278 2.12121 2.09900 2.11192 2.08424 2.08701 2.04941 2.10308 2.13060 2.06557 1.81919 1.86071 1.93340 1.90109 1.87392 2.08286 1.86839 1.82273 1.91023 1.92193 1.84193 2.09795 2.09320 2.09201 1.96864 1.92865 1.90247 1.89427 1.89024 1.87702 1.93612 1.95351 1.89896 1.90260 1.89192 1.87889 -0.63873 -3.09254 1.72113 -0.73267 -2.59475 1.23463 2.56325 -0.55524 0.27385 -2.84464 -1.80843 1.35627 0.71223 2.77400 -1.46557 -3.06023 -0.93209 1.17384 -1.05189 3.07497 1.09590 1.34706 -0.80926 -2.78833 1.34577 -0.83384 -2.78172 -1.04093 3.06265 1.11476 -1.04989 1.06857 3.09686 -3.06548 -0.94702 1.08127 1.10438 -3.06034 -1.03206 -1.23195 0.86484 2.98564 0.90752 3.00431 -1.15807 3.02930 -1.15710 0.96371 2.93870 0.88100 -1.19807 0.72030 -1.33740 2.86671 -1.37445 2.85103 0.77195 -3.11673 1.08178 -1.07693 1.04852 -1.03615 3.08833 -0.96253 -3.04721 1.07727 -0.92528 2.19763 1.06769 -2.09259 -3.04105 0.08186 -3.12182 0.04107 0.03802 -3.08228 -3.12927 0.00592 -0.00628 3.12891 3.12010 -0.04250 -0.04605 3.07454 3.13647 0.00933 0.01957 -3.10756 -0.02059 3.12829 3.12742 -0.00689 0.01436 -3.13451 3.14125 -0.00762 -1.05561 1.06821 3.12738 1.04278 -3.11659 -1.05742 3.10012 -1.05925 0.99992 -0.95571 1.17361 -3.03540 1.20367 -2.95019 -0.87602 -3.06219 -0.93287 1.14130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000013 0.006215 0.001514 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.705050e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 3 4 5 6 7 8 8 9 9 12 12 13 13 13 14 14 14 15 15 16 16 19 19 20 21 21 22 22 23 23 23 24 24 24 25 26 26 26 27 27 27 10 11 12 19 17 17 17 18 18 18 13 38 15 40 23 24 14 17 18 15 28 29 16 30 20 21 20 22 31 25 32 25 37 26 33 34 27 35 36 39 41 42 43 44 45 46 1.6296 1.6381 1.8683 1.8955 1.4102 1.3945 1.4147 1.411 1.4226 1.3965 1.4495 0.9952 1.4763 0.9913 1.4936 1.4913 1.5523 1.5642 1.5727 1.5487 1.1032 1.1034 1.5294 1.1081 1.4222 1.4192 1.398 1.4056 1.0961 1.4168 1.096 1.4125 1.0944 1.5467 1.108 1.1041 1.5467 1.1071 1.1084 1.0944 1.1014 1.1039 1.1059 1.1031 1.103 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 11 11 12 13 15 1 1 23 8 8 8 14 14 17 13 13 13 15 15 28 9 9 9 14 14 16 15 15 20 2 2 2 3 3 4 5 5 5 6 6 7 1 1 20 16 16 19 16 16 25 19 19 25 12 12 12 26 26 33 12 12 12 27 27 35 21 21 22 23 23 23 41 41 42 24 24 24 44 44 45 1 1 1 1 1 1 8 9 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 11 12 19 12 19 19 38 40 23 24 24 14 17 18 17 18 18 15 28 29 28 29 29 14 16 30 16 30 30 20 21 21 3 4 13 4 13 13 6 7 13 7 13 13 20 22 22 19 31 31 25 32 32 25 37 37 26 33 34 33 34 34 27 35 36 35 36 36 22 39 39 41 42 43 42 43 43 44 45 46 45 46 46 120.9055 105.1206 108.3224 114.6877 106.0607 99.5553 109.2949 109.2298 111.7797 113.5737 120.6435 114.9451 103.735 108.4024 108.3748 110.9521 110.165 117.3906 107.5362 109.2832 107.5913 107.2914 107.3404 101.6895 110.7919 110.0102 114.3561 110.7458 109.0495 119.5128 121.3942 119.0842 106.8637 106.9369 110.4454 107.6863 113.7344 110.8611 106.2973 107.3773 112.8653 106.6295 109.0577 114.1507 117.6511 118.296 124.0384 118.1911 121.537 120.2606 121.004 119.4155 119.5795 117.4253 120.4976 122.0716 118.3478 104.2272 106.6101 110.7806 108.9233 107.3689 119.3346 107.0527 104.4379 109.4506 110.1176 105.533 120.2039 119.933 119.8618 112.7975 110.5057 109.0011 108.5372 108.3005 107.5411 110.9275 111.9252 108.8029 109.0137 108.4021 107.6531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 19 19 10 10 11 11 12 12 38 38 38 40 40 40 1 1 1 24 24 24 1 1 1 23 23 23 8 8 8 17 17 17 18 18 18 8 8 8 14 14 14 18 18 18 8 8 8 14 14 14 17 17 17 13 13 13 28 28 28 29 29 29 9 9 14 14 30 30 15 15 21 21 15 15 20 20 1 1 22 22 1 1 20 20 16 16 32 32 19 19 37 37 12 12 12 33 33 33 34 34 34 12 12 12 35 35 35 36 36 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 12 12 12 12 12 12 19 19 19 19 19 19 13 13 13 15 15 15 23 23 23 23 23 23 24 24 24 24 24 24 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 21 21 21 21 20 20 20 20 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 23 24 23 24 23 24 20 22 20 22 20 22 14 17 18 14 16 30 26 33 34 26 33 34 27 35 36 27 35 36 15 28 29 15 28 29 15 28 29 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 9 16 30 9 16 30 9 16 30 20 21 20 21 20 21 19 31 19 31 25 32 25 32 16 31 16 31 25 37 25 37 22 39 22 39 21 39 21 39 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 -36.5036 -177.1454 98.7132 -41.9286 -148.5715 70.7867 146.9016 -31.7663 15.7262 -162.9417 -103.5627 77.7694 40.7873 158.9248 -83.9898 -175.3121 -53.3717 67.2806 -60.2981 176.1508 62.7593 77.2023 -46.3489 -159.7404 77.166 -47.7178 -159.3235 -59.639 175.4772 63.8715 -60.1496 61.23 177.4429 -175.6446 -54.265 61.9478 63.2809 -175.3395 -59.1266 -70.6108 49.5295 171.044 51.9829 172.1232 -66.3623 173.5426 -66.3171 55.1974 168.3433 50.4458 -68.6791 41.2337 -76.6639 164.2112 -78.7801 163.3224 44.1975 -178.5736 61.9827 -61.6994 60.0754 -59.3683 176.9497 -55.1491 -174.5928 61.7251 -53.0331 125.8741 61.1582 -119.9347 -174.254 4.6532 -178.8935 2.3308 2.1739 -176.6018 -179.2649 0.3701 -0.3531 179.2818 178.775 -2.4331 -2.6405 176.1515 179.7047 0.5346 1.1287 -178.0415 -1.181 179.2329 179.1846 -0.4015 0.8175 -179.5961 179.9736 -0.4399 -60.5636 61.1306 179.1071 59.6631 -178.6427 -60.6663 177.5438 -60.762 57.2144 -54.7981 67.2022 -173.9573 68.9266 -169.0731 -50.2326 -175.4908 -53.4905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.2202191999998 AuxInfo=1/0/N:26,27,23,24,25,21,22,20,14,16,19,15,13,17,18,2,3,4,5,6,7,12,9,8,10,11,1/E:(1,2)(3,4)(14,15)(16,17,18,19,20,21)(25,26)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,25.1,26.1/rA:46SFFFFFFOOO1O1NCCCC3CCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s1;s1;s8;s13;s9s14;s15;s2s3s4s13;s5s6s7s13;s1;s16s19;s16;s19;s12;s12;s21s22;s23;s24;s14;s14;s15;s20;s21;s23;s23;s24;s24;s22;s8;s25;s9;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.728835 0.000000 8.222103 2.108248 0.000000 8.299022 2.118006 2.125327 0.000000 8.424807 4.503461 4.021987 3.270033 0.000000 7.844622 4.773203 3.981911 4.305944 2.124164 0.000000 9.043626 4.137030 2.716417 3.044704 2.110819 2.113525 0.000000 6.283414 2.938480 2.698421 3.593274 3.494257 2.453968 2.989589 0.000000 5.296557 5.019027 6.040383 5.133377 3.992842 4.466010 5.570563 4.368139 0.000000 1.450326 8.050465 9.413017 9.624572 9.525689 8.748664 10.117828 7.308302 6.388233 0.000000 1.450445 6.788557 8.479628 8.191264 8.373300 8.150064 9.251390 6.729494 4.865545 2.506270 0.000000 1.722482 6.244395 7.787917 8.097815 8.811350 8.194061 9.092469 6.223837 6.194343 2.550522 2.617094 0.000000 6.688879 2.439116 2.442525 2.453681 2.453845 2.400559 2.465837 1.416773 3.713407 7.857858 6.836802 6.737255 0.000000 5.800211 2.872120 3.735709 3.060073 2.838250 3.239542 3.746718 2.470453 2.310431 7.038101 5.699694 6.092734 1.526465 0.000000 5.243915 4.289240 5.007412 4.540654 3.306194 3.242168 4.512443 3.014273 1.442281 6.305610 5.193923 5.930172 2.598359 1.541173 0.000000 4.026808 4.663371 5.486985 5.476087 4.592230 3.923548 5.380126 3.092371 2.425850 4.972056 4.300256 4.754256 3.316000 2.549194 1.513692 0.000000 7.394032 1.342570 1.335283 1.338347 3.346720 3.692841 2.811621 2.387714 4.835873 8.659304 7.483562 7.124702 1.571881 2.540890 3.955774 4.600512 0.000000 7.920242 3.795646 3.044880 3.004304 1.339080 1.338020 1.337016 2.304987 4.265489 8.992062 8.071707 8.131716 1.567225 2.589815 3.190104 4.141891 2.593432 0.000000 1.743288 5.805066 7.009157 7.201608 6.949966 6.183599 7.526086 4.786203 4.187346 2.604014 2.584493 2.687943 5.289372 4.527070 3.808623 2.421541 6.218731 6.388181 0.000000 2.722518 4.954039 6.198855 6.096310 5.737870 5.265794 6.534499 4.053952 2.831582 3.824472 2.910503 3.571659 4.246075 3.265372 2.526237 1.401622 5.246955 5.324805 1.395422 0.000000 4.535880 5.321056 5.722260 6.145399 4.983127 3.705093 5.420119 3.051585 3.650713 5.181168 5.162994 5.184769 3.752802 3.506987 2.530297 1.403600 5.114997 4.313502 2.792785 2.425311 0.000000 2.719976 6.344236 7.195108 7.721689 7.215235 6.050614 7.556380 4.762472 4.997409 2.985969 3.850631 3.390834 5.574467 5.127718 4.316000 2.802350 6.608054 6.502441 1.396662 2.423249 2.422446 0.000000 2.721976 7.518763 9.034674 9.455239 10.277105 9.580723 10.468217 7.557821 7.650372 2.861382 3.581469 1.489502 8.153902 7.570252 7.403168 6.176738 8.465013 9.553185 3.966246 5.002703 6.473844 4.413890 0.000000 2.744255 5.191672 6.932213 7.100880 8.280614 7.927511 8.510550 5.810733 5.919894 3.905884 3.050966 1.487798 6.124447 5.493570 5.690436 4.803217 6.234629 7.628728 3.342249 3.699785 5.473053 4.246536 2.521205 0.000000 4.022452 6.123998 6.596064 7.246333 6.345611 4.929803 6.587539 3.979570 4.780401 4.355900 4.983159 4.618726 4.906913 4.707239 3.814476 2.426855 6.111616 5.578771 2.419164 2.798713 1.396709 1.399887 5.708577 5.236445 0.000000 3.287864 8.459274 10.150324 10.334668 11.208901 10.706208 11.583182 8.753403 8.238083 3.308101 3.635727 2.545839 9.188874 8.424388 8.236978 7.112659 9.466861 10.610008 4.883151 5.804621 7.585264 5.546940 1.527329 3.268986 6.902223 0.000000 3.334787 5.722453 7.680408 7.464897 8.792236 8.770066 9.251894 6.790127 6.113070 4.516429 2.962478 2.551045 6.823791 5.963676 6.220865 5.572453 6.830714 8.330900 4.248970 4.362574 6.489251 5.391728 3.264297 1.526196 6.410851 3.308103 0.000000 5.128242 2.469841 3.918832 3.287685 3.895894 4.221097 4.587026 2.864312 2.633669 6.462754 4.969527 5.253026 2.191563 1.113429 2.161404 2.671018 2.699506 3.556008 4.089317 2.900123 3.780585 4.885660 6.714541 4.504732 4.756221 7.510798 4.901102 0.000000 6.546192 3.267500 4.130797 2.853594 2.609723 3.720002 3.921028 3.427496 2.324306 7.822402 6.228281 6.901293 2.194499 1.120776 2.157449 3.447292 2.854456 2.858216 5.401523 4.059669 4.487299 6.116932 8.378946 6.200776 5.731979 9.105802 6.438941 1.744555 0.000000 6.121364 4.942932 5.242117 4.849835 2.810248 2.574593 4.150019 3.201651 2.067120 7.053861 6.146270 6.876724 2.823794 2.221393 1.113350 2.182965 4.330212 2.831024 4.577691 3.421251 2.675835 4.834529 8.326446 6.727285 4.055275 9.209783 7.318642 3.112217 2.646321 0.000000 2.879540 4.891674 6.396676 5.963873 5.857237 5.775683 6.840176 4.588629 2.529649 4.149518 2.517979 3.715871 4.474142 3.235152 2.724693 2.166331 5.302043 5.620195 2.172030 1.100004 3.420118 3.422591 5.148959 3.571133 3.898465 5.714536 3.848611 2.680054 3.787839 3.749526 0.000000 5.629152 5.521486 5.532144 6.045368 4.465336 2.898695 4.794257 2.872274 3.996837 6.239725 6.224357 6.230515 3.594756 3.657450 2.740494 2.170152 5.054629 3.767704 3.886083 3.418516 1.093311 3.411084 7.509336 6.446912 2.158030 8.658165 7.469804 4.198416 4.571313 2.457455 4.324938 0.000000 3.667622 7.413959 8.875078 9.446745 10.548911 9.825555 10.539956 7.646487 8.246827 3.910256 4.506394 2.119464 8.295793 7.871979 7.886072 6.702463 8.433804 9.736356 4.674255 5.629918 6.946883 5.017523 1.113471 2.662476 6.195963 2.176454 3.510182 6.980997 8.702109 8.814565 5.795007 7.926196 0.000000 2.886708 8.141435 9.495486 10.045026 10.600342 9.713251 10.763929 7.797800 7.993802 2.507180 4.010160 2.108910 8.526925 8.000611 7.666971 6.315401 8.979855 9.836757 3.995082 5.228314 6.399818 4.128109 1.118518 3.420735 5.436951 2.174550 4.295993 7.250097 8.877172 8.497821 5.558243 7.413700 1.788953 0.000000 2.925612 4.201778 5.915947 6.068258 7.177056 6.844209 7.405374 4.739386 5.032896 4.236440 3.210198 2.109455 5.010828 4.408812 4.686455 3.891833 5.172414 6.516066 2.917053 2.955311 4.623855 3.837627 3.421500 1.114453 4.598938 4.295254 2.175866 3.437819 5.158887 5.718555 2.880307 5.538778 3.579713 4.147829 0.000000 3.680657 5.260654 6.908944 7.299459 8.777024 8.349096 8.758382 6.068041 6.807733 4.665615 4.134513 2.115323 6.482881 6.076035 6.438666 5.562600 6.391435 8.012676 4.193458 4.604363 6.091676 4.871283 2.662978 1.115731 5.786329 3.532330 2.171867 5.085635 6.814473 7.444142 4.571108 6.999994 2.319508 3.576778 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4.511614 5.552162 2.799361 2.887215 4.495364 3.695674 3.482156 1.107064 4.459274 4.359848 2.181326 3.664303 5.313213 5.538940 2.891404 5.414128 3.676415 4.173401 0.000000 3.721390 4.877689 5.502667 6.906191 7.915409 6.868987 7.029366 4.277239 7.092035 4.833734 4.401236 2.068089 5.453738 5.889896 6.317220 5.405151 5.547127 6.720620 4.099328 4.539346 5.833327 4.657284 2.825658 1.108430 5.516465 3.846134 2.190930 5.294144 6.880289 7.123111 4.620076 6.710302 2.486882 3.639966 1.763924 0.000000 2.950288 7.391390 7.956253 8.729779 8.133412 6.356482 7.892985 5.351813 6.150242 2.769750 4.441825 3.430318 6.396574 6.277014 5.481791 3.952519 7.529739 7.116007 2.175946 3.455684 3.457586 1.094373 4.207163 4.442380 2.198751 5.388485 5.794188 6.137382 7.320083 5.948034 4.339602 4.363049 4.794523 3.725329 4.187435 4.797460 0.000000 4.780128 3.617386 3.707351 4.409544 4.012998 2.651494 3.591388 0.995166 4.069170 6.016906 5.286424 4.670040 2.011122 2.604015 2.731292 2.214362 3.236656 2.826725 3.304403 2.721127 2.519585 3.564454 6.108977 4.110619 3.209071 7.219774 5.132849 2.880094 3.639093 3.133756 3.305601 2.959639 6.273070 6.444923 3.063931 4.292967 4.479977 0.000000 5.020366 7.500386 7.576871 8.203017 6.831366 4.779823 6.658087 4.918969 5.709420 5.177740 6.202893 5.465458 5.753814 5.785316 4.750506 3.455940 7.169970 5.911245 3.407468 3.934725 2.180022 2.175398 6.498061 6.005025 1.094398 7.765712 7.399797 6.102324 6.709833 4.730126 5.029238 2.503917 6.902659 6.141140 5.361269 6.219964 2.538634 3.970294 0.000000 5.589391 5.804569 7.002254 6.046459 5.033100 4.864419 6.517750 5.115195 0.991332 6.543057 5.217986 6.842389 4.613338 3.238113 2.031274 2.612614 5.761935 5.126580 4.289813 3.136609 3.531997 4.936229 8.206594 6.735589 4.598962 8.754878 7.207454 3.434302 3.433919 2.443028 3.123276 3.796662 8.903211 8.400181 5.799145 7.540190 5.943923 4.563420 5.450464 0.000000 3.763917 7.312278 8.662018 9.543079 10.747154 9.898919 10.346230 7.425443 8.591997 4.245979 3.832337 2.940015 8.322270 8.178910 8.390799 7.434870 8.378912 9.768457 5.442610 6.099855 8.070894 6.268897 2.219347 3.249721 7.571331 1.101354 2.792107 7.281011 9.057911 9.391804 5.797462 9.131963 2.577246 3.110726 4.241415 3.693626 6.095671 7.259303 8.339578 8.846806 0.000000 2.937859 8.006856 9.417427 10.119702 10.914730 9.905253 10.730228 7.730845 8.227998 2.856300 3.183703 2.909975 8.614953 8.265746 8.149366 7.047126 8.965801 9.986449 4.812223 5.673012 7.573666 5.537055 2.192520 3.854118 6.928523 1.103877 3.841606 7.434427 9.171637 9.117744 5.482402 8.666657 3.113888 2.521075 4.625601 4.508109 5.231445 7.341537 7.650242 8.283766 1.790127 0.000000 4.292398 8.810293 9.972824 10.991947 11.924739 10.806671 11.431633 8.482208 9.684813 4.097612 4.804325 3.523228 9.524015 9.421480 9.426304 8.271442 9.753822 10.869479 6.012064 6.970246 8.662654 6.520950 2.174663 4.364874 7.893253 1.105869 4.381172 8.616638 10.373203 10.357470 6.878889 9.727558 2.528759 2.476077 5.356342 4.618764 6.049819 8.182308 8.489874 9.802622 1.789079 1.782507 0.000000 3.223340 4.755194 6.465246 6.953864 8.331112 7.881489 8.218720 5.416742 6.253451 4.599932 2.569906 2.888492 5.985903 5.682027 6.136478 5.545777 5.929807 7.525908 4.276648 4.289440 6.533199 5.494465 3.577062 2.197245 6.519100 3.423251 1.103099 4.684238 6.444873 7.199392 3.666258 7.520185 3.987314 4.534039 2.590537 3.110363 5.830343 5.393865 7.496540 6.702006 2.809514 3.526890 4.457562 0.000000 4.156679 5.469025 6.768161 7.733476 9.280693 8.680263 8.749312 6.014510 7.789924 5.266910 4.044288 2.989654 6.822153 6.879420 7.442998 6.739618 6.594050 8.307496 5.293349 5.566968 7.522162 6.254052 3.132401 2.209757 7.320537 3.000435 1.103048 5.970543 7.696865 8.436142 5.166593 8.489909 3.063953 4.234562 3.106486 2.517486 6.381827 6.107319 8.171699 8.266688 2.165331 3.634496 3.782718 1.796211 0.000000 4.433617 3.715145 5.151868 5.983478 7.719473 7.389558 7.261223 4.709426 6.635891 5.884735 4.123361 3.525647 5.309180 5.419319 6.234904 5.816978 4.903267 6.826828 4.998873 4.847945 6.752559 6.065940 4.299408 2.172108 6.870129 4.504837 1.105957 4.512754 6.151897 7.208601 4.350467 7.612651 4.270133 5.329450 2.438986 2.547324 6.481423 4.992172 7.796075 7.267965 3.802540 4.938877 5.421132 1.791710 1.783184 0.000000 0.2863380 0.1026190 0.0894010 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 297 297 297 297 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 106653 LenC2= 17272 LenP2D= 52259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 7.78D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 300 300 300 300 300 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1932.88038736208 -1932.82619894032 0.054188421761 -1933.46229454256 -0.636095602243 -1933.49752009866 -0.035225556097 -1933.67884413575 -0.181324037090 -1933.68789375704 -0.009049621292 -1933.68949929066 -0.001605533620 -1933.69026740302 -0.000768112361 -1933.69028759292 -0.000020189903 -1933.69026814758 0.000019445345 -1933.69027062896 -0.000002481385 -1933.69026980746 0.000000821508 -1933.69027263196 -0.000002824507 -1933.69027271839 -0.000000086429 -1933.69027272556 -0.000000007167 -1933.69027272574 -0.000000000184 -1933.69027272580 -0.000000000060 -1933.69027272584 -0.000000000039 -1933.69027273 18 1.928783874329e+03 -1.072732723686e+04 3.780433487885e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 402653184 MDV= 402447995 LenX= 402447995 LenY= 402347698 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.06939071e-01 6.00608443e-03 -7.29784220e-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 9 9 9 9 9 9 8 8 8 8 7 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 -0.082227709 0.044985003 -0.073625443 0.065637871 0.031337245 0.000463931 -0.033429515 -0.004369227 -0.058610194 -0.039754650 0.004108865 0.061538691 -0.004746389 -0.005806423 0.072132434 0.027770316 -0.056270674 -0.029384071 -0.049375372 0.035857663 -0.033374648 0.020717769 0.000754129 -0.025052169 0.003880660 0.007633264 0.020782615 0.136144679 -0.095269576 -0.070892491 0.000306432 0.038350601 0.180039653 -0.002016004 0.044713239 -0.029738948 -0.004689913 0.009962493 0.002865828 -0.003580256 0.008588863 0.019092112 -0.006452457 -0.003560602 0.002748876 -0.008162302 -0.006068292 -0.002811863 0.000971751 -0.032173398 0.001979318 0.019935996 0.021403657 -0.000188980 -0.047429078 -0.024299069 -0.009712377 0.001626546 0.010696300 0.013265275 -0.007884504 -0.005188536 -0.001849997 0.011524393 -0.002463857 -0.013357906 0.003882949 -0.011376375 -0.012709510 -0.011089682 -0.004490893 -0.004205478 0.002797187 -0.004765584 -0.007602695 0.007864652 0.003033840 0.007341250 0.004982437 0.003644737 0.015064211 -0.003184879 -0.003125690 -0.005994367 -0.000525665 -0.005288356 -0.009279602 -0.000179868 0.004430572 -0.008425621 0.001135859 -0.001635952 -0.001756191 -0.001865100 -0.000319542 0.000768985 -0.003952552 -0.004716889 0.004030095 -0.001465608 0.006713373 0.003970290 0.002224827 0.002030209 0.000165288 0.001878465 -0.007404506 0.001631490 0.000633185 0.000749062 0.001404206 -0.003390863 -0.000637459 -0.000435730 0.000317156 -0.001396614 -0.002214903 0.004850887 -0.006448052 0.001179872 0.003405073 0.000073664 -0.002222517 -0.000460893 -0.003884009 0.001166355 0.004330176 0.002288196 -0.005115950 -0.001242281 0.000425611 -0.002643872 -0.003575405 0.003445835 0.000190957 -0.006138325 0.005733151 -0.000616210 0.180039653 0.029889946 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1933.80393919937 -1933.80394995471 -0.000010755335 -1933.80394684081 0.000003113899 -1933.80395013768 -0.000003296870 -1933.80395023920 -0.000000101519 -1933.80395025238 -0.000000013179 -1933.80395025591 -0.000000003538 -1933.80395025615 -0.000000000233 -1933.80395025627 -0.000000000127 -1933.80395026 9 1.925900754667e+03 -1.069446397396e+04 3.766343116333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 402653184 MDV= 402447995 LenX= 402447995 LenY= 402347698 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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15.964528 15.958475 15.959118 15.952692 15.953898 15.954389 15.952677 15.954380 15.955585 15.954760 15.959124 15.959435 15.956839 15.956903 18.407579 17.469928 17.475305 17.477068 3.260221 3.311095 3.855547 3.863536 3.877728 3.877286 2.508326 2.545810 2.500824 2.842355 1.920768 1.539681 1.901558 1.751032 1.720342 1.595037 1.621665 1.910027 2.742656 1.927883 2.093832 2.240212 1.665478 1.438983 1.669856 2.089026 2.511704 2.436081 2.447943 1.972201 2.648221 1.829040 2.083807 1.437738 1.367435 1.452231 1.797070 1.982904 1.713334 1.438606 2.189771 1.475724 2.834437 2.349125 3.109121 2.935555 2.145186 2.306933 2.043951 2.213074 2.140291 2.781362 1.632423 2.974270 2.751512 2.521901 3.180320 2.456200 2.686667 2.530078 1.550535 1.410364 1.606725 1.110651 2.225684 1.178837 1.153207 2.093938 1.180617 2.207878 1.370752 1.564951 2.132776 2.110496 2.105668 2.248105 2.328831 1.919306 1.832702 2.006310 2.587293 2.925889 2.792258 2.717298 3.200277 2.849263 3.222627 3.592547 2.868726 2.743600 3.533630 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3.065807 3.060468 3.138635 2.994423 3.153242 3.217881 3.071921 3.263368 3.124707 3.208528 3.104327 3.059029 3.077429 3.179883 2.836442 3.252821 3.063235 3.163573 3.233810 2.692483 3.183653 2.897960 3.171760 2.682725 3.003569 3.038442 2.893008 3.453453 3.238143 2.980594 3.062225 3.415580 3.109159 3.020560 2.865624 3.019627 3.015823 3.583340 3.021432 3.056429 3.185941 3.757416 4.246862 4.688335 4.784841 5.169980 6.300556 6.378535 6.455761 6.432635 6.432389 6.537217 13.862667 13.852604 13.838722 29.772916 57.393735 57.404001 57.390232 57.408847 57.408036 57.408845 57.406341 57.408363 57.402725 57.379616 57.397629 57.378750 57.382716 57.400423 57.385895 80.071892 105.853951 105.852429 105.848657 105.842943 135.437528 135.436806 135.433369 135.431651 135.435774 135.430867 495.449937 1.925900754667D+03 PT33823S 2018-04-23T09:16:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S F F F F F F O O O O N 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 1.084710 -0.132044 -0.103060 -0.121200 -0.120643 -0.120894 -0.107787 -0.408081 -0.437698 -0.557496 -0.544140 -0.395800 -0.012619 -0.547119 -0.228512 0.379664 0.344921 0.336291 -0.063999 -0.428523 -0.421915 -0.243658 -0.328241 -0.327272 -0.207500 -0.658555 -0.665635 0.276864 0.301923 0.262881 0.328627 0.281498 0.217878 0.249071 0.218046 0.228626 0.279296 0.383530 0.251003 0.358871 0.217318 0.255573 0.220016 0.278384 0.213158 0.214244 0.00000 -24.32981 -24.32838 -18.82043 -18.79471 -18.77088 -18.76968 -14.04502 -10.18457 -10.18216 -10.05786 -10.00267 -9.97983 -9.96528 -9.95837 -9.95781 -9.95661 -9.95527 -9.95167 -9.94919 -9.94434 -9.89153 -9.89110 -7.89589 -5.91561 -5.91425 -5.91304 -1.22576 -1.21833 -1.14772 -1.14592 -1.14068 -1.13971 -1.00240 -0.97884 -0.96444 -0.88354 -0.84887 -0.83437 -0.79379 -0.75414 -0.73492 -0.70553 -0.70498 -0.67834 -0.67695 -0.63929 -0.63320 -0.60852 -0.58656 -0.58383 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0.73668 0.61890 0.80386 0.92975 0.88686 0.07725 0.16283 0.13695 1.17435 0.81424 0.73527 0.61781 0.82770 0.86252 0.92908 0.11355 0.10197 0.16685 1.17442 0.81411 0.75707 0.53243 0.88358 0.83193 0.88743 -0.02426 0.17948 0.16762 1.17424 0.81440 0.72624 0.68733 0.89298 0.92164 0.89935 0.15738 0.21056 0.16759 1.17423 0.81439 0.72565 0.68540 0.92614 0.89022 0.89796 0.20713 0.16515 0.16886 0.50609 0.21144 0.50388 0.20387 0.51588 0.23597 0.50219 0.17037 0.51242 0.22234 0.50967 0.26685 0.51075 0.23036 0.51488 0.24750 0.50940 0.24855 0.50628 0.20511 0.47123 0.15351 0.51274 0.23696 0.48469 0.15924 0.51310 0.26127 0.50778 0.23816 0.50829 0.27436 0.50509 0.23547 0.51298 0.27659 0.50774 0.26869 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 F F F F F F O O O O N 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 0.925009 -0.146938 -0.121413 -0.149600 -0.143049 -0.167780 -0.122020 -0.403479 -0.423946 -0.532840 -0.523877 -0.321754 0.018725 -0.507401 -0.250756 0.342394 0.390978 0.376084 -0.047907 -0.368683 -0.414488 -0.249847 -0.341722 -0.343347 -0.203814 -0.651711 -0.655135 0.282479 0.292254 0.248157 0.327437 0.265234 0.223480 0.258893 0.237619 0.242046 0.288611 0.375261 0.250306 0.356065 0.225632 0.254059 0.217354 0.259440 0.210424 0.223563 0.00000 9.24656876e-03 -8.30804063e-01 -1.09525061e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0235 -2.1117 -2.7838 3.4942 -195.6738 -150.9519 -169.5978 18.1959 -13.8528 -0.8213 -23.5993 21.1226 2.4767 18.1959 -13.8528 -0.8213 -88.8468 -57.1222 -36.3712 -1.3942 49.1595 -42.5067 -14.5894 -24.2861 -12.4359 -13.1993 -10610.7264 -3006.0284 -1429.3873 22.2392 218.7685 -245.4426 -22.8592 367.4078 26.3619 -2168.4455 -1930.2175 -663.9545 -56.6939 94.6970 -129.9704 0 -1933.8039503 6.552E-9 2.096E-5 -17.5454667,15.7041169,1.8413499,13.5281721,-10.299254,-0.6105802 C01 [X(C15H19F6N1O4S1)] 0.0092466 -0.8308041 -1.0952506 @ 0.000050139 -0.000056958 0.000028135 -0.000009366 0.000002894 -0.000008583 0.000001187 0.000010317 0.000001108 0.000038696 0.000010750 -0.000032792 0.000010277 0.000010364 -0.000030266 0.000019976 -0.000036063 -0.000022936 0.000029758 -0.000015284 0.000029095 0.000038382 0.000045543 -0.000042857 0.000010497 -0.000010946 0.000013788 -0.000029280 0.000031636 0.000024501 0.000015759 -0.000019683 0.000009667 -0.000046281 0.000030433 -0.000071638 -0.000077757 -0.000018613 0.000036167 0.000017028 0.000014969 -0.000009831 -0.000006826 -0.000013596 -0.000012039 -0.000027274 -0.000013376 -0.000019260 -0.000021908 -0.000012555 0.000061855 -0.000046679 0.000060282 0.000042905 -0.000023411 0.000015661 0.000003001 0.000025150 0.000009745 -0.000001612 -0.000001313 -0.000000842 -0.000002401 0.000002594 0.000006644 -0.000015873 -0.000009104 -0.000006369 0.000024597 0.000010125 -0.000003916 -0.000000392 -0.000002453 -0.000000917 -0.000004929 0.000004447 0.000004663 -0.000007557 -0.000005686 -0.000018568 -0.000009501 -0.000005209 -0.000009417 -0.000009725 -0.000000595 -0.000005862 -0.000004092 -0.000010302 -0.000001757 -0.000007425 0.000002879 -0.000007703 -0.000005306 0.000003205 0.000007118 -0.000008393 0.000012931 -0.000000235 0.000001345 -0.000000355 0.000000564 -0.000001910 0.000006175 0.000004442 0.000008734 0.000010426 0.000007627 0.000004106 -0.000003940 0.000007148 -0.000006801 0.000016264 -0.000008852 -0.000003900 -0.000006131 0.000008206 -0.000010166 -0.000006235 -0.000010294 -0.000003997 0.000000060 -0.000005057 0.000014163 -0.000001549 -0.000005532 0.000002413 -0.000003007 0.000001400 0.000009466 0.000005396 -0.000003475 0.000015570 0.000010468 0.000007309 0.000011731 0.000002844 -0.000011845 0.000011833 404.2202191999998 AuxInfo=1/0/N:26,27,23,24,25,21,22,20,14,16,19,15,13,17,18,2,3,4,5,6,7,12,9,8,10,11,1/E:(1,2)(3,4)(14,15)(16,17,18,19,20,21)(25,26)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,25.1,26.1/rA:46SFFFFFFOOO1O1NCCCC3CCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s1;s1;s8;s13;s9s14;s15;s2s3s4s13;s5s6s7s13;s1;s16s19;s16;s19;s12;s12;s21s22;s23;s24;s14;s14;s15;s20;s21;s23;s23;s24;s24;s22;s8;s25;s9;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000294258 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C15H19F6NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 404.2202191999998 0 1 AuxInfo=1/0/N:26,27,23,24,25,21,22,20,14,16,19,15,13,17,18,2,3,4,5,6,7,12,9,8,10,11,1/E:(1,2)(3,4)(14,15)(16,17,18,19,20,21)(25,26)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,25.1,26.1/rA:46SFFFFFFOOO1O1NCCCC3CCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s1;s1;s8;s13;s9s14;s15;s2s3s4s13;s5s6s7s13;s1;s16s19;s16;s19;s12;s12;s21s22;s23;s24;s14;s14;s15;s20;s21;s23;s23;s24;s24;s22;s8;s25;s9;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30307.inp" -scrdir="/scratch/" chk=000294258-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294258 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 19 19 19 19 19 19 16 16 16 16 14 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 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 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 1 1 1 1 1 1 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000449 0.000102 0.084382 0.024633 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.397555e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3068.4161612516 316 736 316 109 109 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 0 404.2202191999998 AuxInfo=1/0/N:26,27,23,24,25,21,22,20,14,16,19,15,13,17,18,2,3,4,5,6,7,12,9,8,10,11,1/E:(1,2)(3,4)(14,15)(16,17,18,19,20,21)(25,26)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,25.1,26.1/rA:46SFFFFFFOOO1O1NCCCC3CCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s1;s1;s8;s13;s9s14;s15;s2s3s4s13;s5s6s7s13;s1;s16s19;s16;s19;s12;s12;s21s22;s23;s24;s14;s14;s15;s20;s21;s23;s23;s24;s24;s22;s8;s25;s9;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.235863 0.000000 7.532480 2.252593 0.000000 8.043786 2.269919 2.268216 0.000000 8.310525 4.390258 3.909637 2.889720 0.000000 7.181992 4.875308 4.221788 4.302427 2.267437 0.000000 8.320387 4.252807 2.720430 3.189287 2.262305 2.260823 0.000000 5.371979 2.873675 2.716279 3.636805 3.705823 2.751087 3.001608 0.000000 5.584083 4.881590 6.133009 5.089908 4.342509 4.426692 5.828436 4.466478 0.000000 1.629611 7.838680 9.017105 9.590733 9.616834 8.280809 9.607409 6.717181 6.737418 0.000000 1.638096 5.878671 7.577865 7.717799 8.288362 7.583648 8.599552 5.733273 5.132098 2.842743 0.000000 1.868325 5.912921 6.906309 7.900316 8.493192 7.284484 8.021718 5.047369 6.638021 2.781127 2.954754 0.000000 6.193777 2.444710 2.479398 2.454483 2.487713 2.441004 2.494176 1.449477 3.812729 7.612123 6.236570 6.139915 0.000000 5.746402 2.828696 3.789858 2.982687 2.849281 3.119399 3.816569 2.531525 2.346097 7.165885 5.503328 6.132504 1.552327 0.000000 5.372316 4.274816 5.102939 4.451057 3.425204 3.043466 4.562773 3.176653 1.476257 6.568293 5.292239 6.108932 2.649553 1.548681 0.000000 4.159122 4.735627 5.510586 5.431709 4.560020 3.435409 5.122331 3.032183 2.474161 5.225669 4.450347 4.922891 3.226407 2.586747 1.529440 0.000000 6.904935 1.410192 1.394486 1.414742 3.190628 3.792795 2.880479 2.371609 4.849253 8.436980 6.757768 6.606082 1.564247 2.527349 3.971308 4.598470 0.000000 7.426842 3.815372 3.067837 2.917615 1.410950 1.422646 1.396516 2.452293 4.446645 8.718472 7.604068 7.405472 1.572721 2.574721 3.197637 3.921383 2.572246 0.000000 1.895510 5.608374 6.607927 7.029989 6.772669 5.456062 6.864537 4.102915 4.317970 2.861938 2.827430 2.873908 4.884696 4.465932 3.822596 2.419809 5.922530 5.895923 0.000000 2.829653 4.659460 5.825938 5.891317 5.640846 4.660553 6.042650 3.438671 2.994494 4.059445 3.040338 3.761096 3.861913 3.172873 2.550446 1.422172 4.930565 4.929887 1.397999 0.000000 4.668349 5.773345 6.107676 6.307130 4.971707 3.275133 5.252635 3.477854 3.623700 5.411995 5.353107 5.308210 3.931065 3.690091 2.571890 1.419176 5.422268 4.211906 2.772867 2.449247 0.000000 2.845108 6.531576 7.143244 7.756126 7.097218 5.405849 7.003374 4.482738 5.097064 3.181097 4.101838 3.494022 5.414414 5.219172 4.387963 2.858559 6.613001 6.135830 1.405610 2.475884 2.452801 0.000000 2.791463 7.207460 8.165868 9.274643 9.967767 8.712967 9.394806 6.457764 8.054302 2.999933 3.796838 1.493600 7.592576 7.614757 7.584267 6.362429 7.969870 8.851113 4.163431 5.176768 6.652960 4.585599 0.000000 2.818393 4.626396 5.657765 6.720630 7.694868 6.752801 7.127659 4.210928 6.321703 4.121870 3.312443 1.491332 5.235987 5.381587 5.721295 4.811567 5.425356 6.610742 3.377244 3.757996 5.418620 4.203610 2.593367 0.000000 4.156095 6.594447 6.906490 7.422641 6.281180 4.408088 6.246366 4.195467 4.793529 4.559698 5.216620 4.722578 4.991820 4.885008 3.876457 2.468370 6.381259 5.373065 2.408311 2.840437 1.416816 1.412531 5.891922 5.172560 0.000000 3.325111 7.794020 9.044141 9.963061 10.891503 9.846298 10.489345 7.518233 8.607403 3.437757 3.759946 2.610959 8.502770 8.345871 8.369323 7.261735 8.747469 9.874777 5.065014 5.937355 7.743306 5.718031 1.546735 3.413877 7.079342 0.000000 3.564019 4.541673 5.961492 6.792359 8.241277 7.681580 7.833296 5.056515 6.704499 4.911803 3.369259 2.622284 5.798900 5.787566 6.351717 5.705385 5.652677 7.305115 4.452180 4.562899 6.563603 5.508970 3.283290 1.546685 6.489131 3.423974 0.000000 5.107994 2.382589 3.945594 3.270441 3.873563 4.088633 4.615844 2.780867 2.537035 6.620696 4.666171 5.491885 2.158398 1.103173 2.155943 2.805074 2.672126 3.511657 4.138622 2.857374 4.099969 5.134504 6.936657 4.670652 5.103222 7.525886 4.876081 0.000000 6.712742 3.163904 4.100101 2.653518 2.516268 3.547739 4.002111 3.455134 2.488591 8.134613 6.303610 7.164115 2.181420 1.103430 2.152167 3.501605 2.764328 2.796066 5.481355 4.136418 4.565770 6.248411 8.634664 6.362224 5.846185 9.285124 6.612483 1.777684 0.000000 6.273673 4.962598 5.395907 4.692889 2.938576 2.469180 4.266839 3.571710 2.127642 7.356902 6.323443 6.974139 2.944525 2.200494 1.108135 2.161824 4.367596 2.904241 4.580596 3.453339 2.637091 4.868720 8.444978 6.624018 4.050768 9.322626 7.352889 3.087067 2.509719 0.000000 2.923729 4.258974 5.803733 5.642931 5.813103 5.234571 6.372084 3.787281 2.819163 4.331579 2.531905 3.908001 3.981356 3.064372 2.777768 2.203327 4.785422 5.238038 2.167990 1.096084 3.454712 3.456218 5.285124 3.699350 3.935168 5.796673 4.128724 2.419925 3.901496 3.839774 0.000000 5.764285 6.188119 6.243782 6.339766 4.537827 2.724454 4.906397 3.799162 3.902094 6.470843 6.409095 6.345366 4.043939 3.919195 2.776432 2.177835 5.601137 3.902901 3.868806 3.441621 1.095955 3.441810 7.688441 6.377068 2.177492 8.816699 7.515835 4.574857 4.632760 2.380106 4.364411 0.000000 3.732170 7.248433 7.982626 9.321615 10.139770 8.865729 9.330402 6.503634 8.670480 4.037251 4.711642 2.066852 7.722087 7.952430 8.064467 6.881795 7.975194 8.946019 4.853716 5.801988 7.114227 5.170667 1.107974 2.697809 6.364872 2.199099 3.398558 7.308344 8.979420 8.886873 5.942531 8.093014 0.000000 2.951476 7.995671 8.854500 9.964924 10.385555 8.951095 9.826618 6.921929 8.365622 2.584456 4.226203 2.095862 8.102680 8.102315 7.878627 6.532940 8.646486 9.255234 4.209300 5.416993 6.626068 4.341664 1.104087 3.451697 5.672111 2.172335 4.321865 7.514589 9.151201 8.666748 5.688076 7.646141 1.782408 0.000000 2.860716 3.838196 4.875833 5.807226 6.614400 5.694693 6.155528 3.192070 5.339256 4.328782 3.281023 2.101899 4.176697 4.305509 4.651270 3.809471 4.511613 5.552161 2.799361 2.887215 4.495364 3.695674 3.482157 1.107065 4.459274 4.359849 2.181326 3.664303 5.313212 5.538940 2.891403 5.414128 3.676416 4.173402 0.000000 3.721390 4.877688 5.502667 6.906191 7.915408 6.868986 7.029366 4.277239 7.092034 4.833734 4.401236 2.068089 5.453737 5.889896 6.317220 5.405151 5.547126 6.720620 4.099328 4.539346 5.833327 4.657284 2.825658 1.108429 5.516464 3.846134 2.190930 5.294144 6.880289 7.123110 4.620075 6.710302 2.486883 3.639966 1.763924 0.000000 2.950289 7.391390 7.956254 8.729780 8.133412 6.356482 7.892985 5.351814 6.150242 2.769749 4.441825 3.430317 6.396574 6.277013 5.481791 3.952519 7.529739 7.116007 2.175946 3.455683 3.457586 1.094373 4.207163 4.442380 2.198751 5.388485 5.794188 6.137383 7.320083 5.948035 4.339602 4.363049 4.794523 3.725329 4.187436 4.797460 0.000000 4.780128 3.617385 3.707351 4.409544 4.012998 2.651494 3.591388 0.995166 4.069170 6.016906 5.286424 4.670040 2.011122 2.604015 2.731292 2.214361 3.236656 2.826725 3.304403 2.721127 2.519585 3.564454 6.108977 4.110618 3.209071 7.219775 5.132849 2.880094 3.639092 3.133756 3.305601 2.959640 6.273070 6.444923 3.063930 4.292967 4.479977 0.000000 5.020367 7.500386 7.576871 8.203017 6.831365 4.779823 6.658086 4.918969 5.709419 5.177739 6.202894 5.465458 5.753814 5.785315 4.750506 3.455939 7.169970 5.911245 3.407468 3.934725 2.180021 2.175399 6.498062 6.005025 1.094398 7.765713 7.399797 6.102324 6.709832 4.730126 5.029238 2.503917 6.902659 6.141140 5.361270 6.219965 2.538634 3.970294 0.000000 5.589392 5.804568 7.002254 6.046459 5.033099 4.864419 6.517750 5.115195 0.991331 6.543057 5.217987 6.842389 4.613339 3.238113 2.031274 2.612615 5.761935 5.126580 4.289814 3.136610 3.531998 4.936230 8.206594 6.735589 4.598962 8.754879 7.207454 3.434303 3.433918 2.443028 3.123277 3.796662 8.903212 8.400182 5.799145 7.540190 5.943924 4.563420 5.450465 0.000000 3.763917 7.312278 8.662019 9.543079 10.747154 9.898918 10.346230 7.425443 8.591997 4.245980 3.832337 2.940016 8.322270 8.178910 8.390800 7.434870 8.378912 9.768458 5.442611 6.099855 8.070894 6.268897 2.219346 3.249721 7.571331 1.101354 2.792107 7.281011 9.057911 9.391804 5.797462 9.131963 2.577245 3.110727 4.241416 3.693626 6.095671 7.259303 8.339578 8.846806 0.000000 2.937859 8.006855 9.417428 10.119703 10.914730 9.905253 10.730228 7.730845 8.227999 2.856301 3.183704 2.909975 8.614953 8.265745 8.149367 7.047127 8.965801 9.986449 4.812224 5.673012 7.573666 5.537054 2.192519 3.854118 6.928523 1.103876 3.841605 7.434427 9.171636 9.117744 5.482402 8.666657 3.113887 2.521075 4.625601 4.508109 5.231445 7.341537 7.650242 8.283766 1.790127 0.000000 4.292398 8.810294 9.972824 10.991948 11.924739 10.806670 11.431633 8.482208 9.684813 4.097612 4.804325 3.523228 9.524016 9.421480 9.426305 8.271442 9.753822 10.869480 6.012064 6.970246 8.662654 6.520950 2.174663 4.364874 7.893253 1.105869 4.381172 8.616638 10.373203 10.357470 6.878889 9.727558 2.528759 2.476078 5.356343 4.618765 6.049819 8.182308 8.489874 9.802623 1.789079 1.782507 0.000000 3.223340 4.755194 6.465246 6.953864 8.331111 7.881488 8.218720 5.416742 6.253451 4.599932 2.569906 2.888492 5.985902 5.682027 6.136478 5.545777 5.929807 7.525908 4.276648 4.289440 6.533200 5.494464 3.577062 2.197245 6.519100 3.423252 1.103099 4.684238 6.444872 7.199391 3.666258 7.520185 3.987314 4.534039 2.590537 3.110363 5.830343 5.393865 7.496540 6.702007 2.809514 3.526890 4.457562 0.000000 4.156678 5.469025 6.768161 7.733477 9.280693 8.680262 8.749312 6.014510 7.789924 5.266910 4.044288 2.989655 6.822154 6.879420 7.442998 6.739618 6.594051 8.307496 5.293349 5.566967 7.522162 6.254051 3.132400 2.209757 7.320537 3.000434 1.103047 5.970543 7.696865 8.436142 5.166592 8.489909 3.063952 4.234562 3.106486 2.517486 6.381827 6.107319 8.171699 8.266688 2.165330 3.634495 3.782717 1.796211 0.000000 4.433617 3.715145 5.151868 5.983478 7.719473 7.389558 7.261223 4.709426 6.635891 5.884736 4.123362 3.525649 5.309180 5.419319 6.234904 5.816978 4.903267 6.826829 4.998874 4.847946 6.752560 6.065940 4.299408 2.172109 6.870129 4.504838 1.105958 4.512754 6.151896 7.208601 4.350467 7.612652 4.270134 5.329451 2.438986 2.547324 6.481424 4.992172 7.796076 7.267965 3.802541 4.938878 5.421133 1.791710 1.783185 0.000000 C15H19F6NO4S 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 0 404.2202191999998 AuxInfo=1/0/N:26,27,23,24,25,21,22,20,14,16,19,15,13,17,18,2,3,4,5,6,7,12,9,8,10,11,1/E:(1,2)(3,4)(14,15)(16,17,18,19,20,21)(25,26)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,25.1,26.1/rA:46SFFFFFFOOO1O1NCCCC3CCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s1;s1;s8;s13;s9s14;s15;s2s3s4s13;s5s6s7s13;s1;s16s19;s16;s19;s12;s12;s21s22;s23;s24;s14;s14;s15;s20;s21;s23;s23;s24;s24;s22;s8;s25;s9;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2863380 0.1026190 0.0894010 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 106653 LenC2= 17272 LenP2D= 52259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 7.78D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 300 300 300 300 300 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1932.92241964272 -1931.54204451282 1.380375129893 -1931.77689258429 -0.234848071470 -1932.44363149267 -0.666738908374 -1933.61865400490 -1.175022512229 -1933.53372365021 0.084930354684 -1933.62817986302 -0.094456212808 -1933.80175227138 -0.173572408359 -1933.80298148580 -0.001229214422 -1933.80367925414 -0.000697768335 -1933.80379853324 -0.000119279104 -1933.80381029006 -0.000011756822 -1933.80387468492 -0.000064394857 -1933.80387308157 0.000001603352 -1933.80387499582 -0.000001914255 -1933.80387707163 -0.000002075809 -1933.80387823770 -0.000001166068 -1933.80387831418 -0.000000076480 -1933.80387831691 -0.000000002734 -1933.80387831731 -0.000000000399 -1933.80387831729 0.000000000024 -1933.80387831733 -0.000000000041 -1933.80387832 22 1.925901184764e+03 -1.069446500548e+04 3.766343781143e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322522 IEndB= 322522 NGot= 402653184 MDV= 402447475 LenX= 402447475 LenY= 402347178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652404 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.26D-14 1.00D-09 XBig12= 3.68D+02 5.48D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.26D-14 1.00D-09 XBig12= 2.37D+02 3.58D+00. 138 vectors produced by pass 2 Test12= 2.26D-14 1.00D-09 XBig12= 7.08D-01 8.89D-02. 138 vectors produced by pass 3 Test12= 2.26D-14 1.00D-09 XBig12= 4.33D-04 1.72D-03. 104 vectors produced by pass 4 Test12= 2.26D-14 1.00D-09 XBig12= 6.68D-08 1.54D-05. 13 vectors produced by pass 5 Test12= 2.26D-14 1.00D-09 XBig12= 8.06D-12 3.39D-07. 3 vectors produced by pass 6 Test12= 2.26D-14 1.00D-09 XBig12= 3.46D-15 6.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 672 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.115 13.596 202.964 -14.714 8.954 181.440 427.005 -3.777 358.497 -44.450 34.644 419.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9810.300S 2018-04-23T09:57:32.000+02:00 -88.30497 -24.33767 -24.33607 -24.33470 -24.33041 -24.32981 -24.32837 -18.82043 -18.79471 -18.77087 -18.76965 -14.04499 -10.18456 -10.18216 -10.05786 -10.00267 -9.97982 -9.96530 -9.95835 -9.95781 -9.95661 -9.95527 -9.95167 -9.94918 -9.94434 -9.89153 -9.89111 -7.89586 -5.91558 -5.91423 -5.91301 -1.22576 -1.21833 -1.14772 -1.14592 -1.14068 -1.13971 -1.00240 -0.97883 -0.96444 -0.88352 -0.84886 -0.83437 -0.79378 -0.75414 -0.73492 -0.70553 -0.70498 -0.67834 -0.67695 -0.63929 -0.63321 -0.60852 -0.58655 -0.58383 -0.57550 -0.56954 -0.55926 -0.54788 -0.54186 -0.53413 -0.53161 -0.51133 -0.50780 -0.49583 -0.47528 -0.46708 -0.45134 -0.44443 -0.44153 -0.43225 -0.42723 -0.42568 -0.42208 -0.41729 -0.41415 -0.41343 -0.40334 -0.40057 -0.39668 -0.39332 -0.39279 -0.39026 -0.38502 -0.38253 -0.37965 -0.37728 -0.37579 -0.37280 -0.36775 -0.36478 -0.35975 -0.35633 -0.35477 -0.35062 -0.33670 -0.33078 -0.32352 -0.31574 -0.30579 -0.28899 -0.28179 -0.27829 -0.26199 -0.25515 -0.24921 -0.24722 -0.24384 -0.20926 -0.10135 -0.09450 -0.09229 -0.04208 -0.02938 -0.01897 -0.01070 0.00673 0.01117 0.01444 0.01718 0.02472 0.03070 0.04651 0.05485 0.07334 0.07735 0.08059 0.08793 0.09151 0.09616 0.09662 0.10591 0.11191 0.11333 0.11955 0.12545 0.13244 0.13572 0.13996 0.14313 0.14951 0.15354 0.16666 0.16678 0.17107 0.17554 0.18323 0.18604 0.19084 0.19855 0.20172 0.20859 0.21279 0.22136 0.22904 0.23437 0.23758 0.24827 0.25672 0.26063 0.26441 0.27724 0.28480 0.28930 0.29097 0.29522 0.29873 0.30248 0.30742 0.31100 0.31601 0.32462 0.32861 0.33707 0.33809 0.34426 0.34577 0.35811 0.36322 0.36943 0.37489 0.37975 0.38513 0.39383 0.40627 0.41612 0.42970 0.43626 0.44148 0.45916 0.46634 0.47685 0.48249 0.49315 0.50042 0.50960 0.53438 0.54666 0.56213 0.57610 0.58439 0.58692 0.59564 0.61536 0.62890 0.63833 0.64580 0.65578 0.66261 0.67633 0.69428 0.70029 0.70771 0.73892 0.74329 0.75033 0.75575 0.76524 0.77274 0.78348 0.79003 0.79860 0.80208 0.81632 0.82617 0.83621 0.84487 0.85230 0.87325 0.87428 0.88420 0.89671 0.90725 0.91336 0.92172 0.93341 0.93702 0.94842 0.95259 0.97712 0.98483 0.99297 1.00765 1.01452 1.02515 1.02867 1.04424 1.04982 1.06162 1.06874 1.07175 1.08048 1.08906 1.10231 1.11198 1.11558 1.13206 1.14539 1.15774 1.16222 1.17589 1.18103 1.19028 1.19322 1.20173 1.23012 1.23805 1.25133 1.26874 1.28295 1.32893 1.36398 1.38927 1.42440 1.45483 1.47568 1.57015 1.67618 1.76530 1.84084 1.84390 1.90416 1.92245 2.12270 2.16024 5.07892 5.13151 5.18646 7.42364 22.22171 22.28905 22.34497 22.47384 22.49492 22.51150 22.52089 22.53764 22.58258 22.60777 22.62569 22.63062 22.64902 22.67559 22.74464 31.44783 41.43627 41.44615 41.47929 41.52475 52.89724 52.90852 52.93805 52.94570 53.00618 53.03781 191.67069 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 F F F F F F O O O O N 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 0.925382 -0.146919 -0.121374 -0.149603 -0.143121 -0.167787 -0.122011 -0.403354 -0.423965 -0.532976 -0.523935 -0.321925 0.018392 -0.507467 -0.250788 0.342281 0.390943 0.376496 -0.047948 -0.368381 -0.414632 -0.249873 -0.341750 -0.343262 -0.203752 -0.651812 -0.655120 0.282462 0.292261 0.248182 0.327351 0.265277 0.223522 0.258912 0.237590 0.242023 0.288584 0.375257 0.250288 0.356065 0.225645 0.254067 0.217390 0.259408 0.210416 0.223562 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S F F F F F F O O O O N C C C C C C C C C C C C C C C 0.925382 -0.146919 -0.121374 -0.149603 -0.143121 -0.167787 -0.122011 -0.028096 -0.067901 -0.532976 -0.523935 -0.321925 0.018392 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.6185 18.4724 25.1153 37.5457 45.7398 53.1791 59.7020 64.5257 80.1067 89.8224 105.1016 116.7168 141.7768 145.7025 155.5494 162.5391 175.6122 207.3538 209.9418 215.6449 230.3317 245.0994 247.0909 256.9833 260.2823 274.1424 274.9440 279.8120 296.7963 317.3845 320.3642 327.4719 342.2021 351.1887 363.4676 374.8764 395.7547 403.7369 410.0879 451.5583 460.0213 461.8791 466.1733 479.2785 494.1345 556.8954 571.2793 582.9158 601.4206 617.6647 640.0858 653.9564 699.0968 705.8447 738.6262 757.3263 787.1243 801.7244 812.9914 819.0801 845.6729 895.9342 901.7206 926.3035 932.9894 941.9816 966.3458 979.0406 983.5910 997.3770 1005.2473 1006.0754 1017.3865 1047.8647 1055.2660 1060.0162 1065.0787 1072.2977 1083.3302 1083.9645 1092.0352 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