Gaussian 09 GINC-KIMIK2032 CBGUSER 000231627 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 284.22349999999983 0 1 AuxInfo=1/0/N:23,20,21,22,14,17,15,18,16,19,8,11,9,12,10,13,4,5,6,7,3,2,1/E:(2,3,4)(5,6,7,8,9,10)(11,12,13,14,15,16)(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:41OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;s6;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14s17;s15s18;s16s19;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29831.inp" -scrdir="/scratch/" chk=000231627.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231627 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 23 23 7 23 7 4 5 6 7 8 11 9 12 10 13 14 24 15 25 16 26 17 27 18 28 19 29 20 30 21 31 22 32 20 33 21 34 22 35 36 37 38 39 40 41 1.379 1.4536 1.2068 1.5313 1.5312 1.5303 1.5478 1.4035 1.4047 1.4007 1.4064 1.4066 1.4006 1.398 1.0912 1.3994 1.0915 1.3954 1.0897 1.3966 1.0948 1.3949 1.0944 1.3993 1.0908 1.3972 1.0887 1.3964 1.0891 1.3996 1.0889 1.3981 1.0891 1.3996 1.0889 1.3965 1.0889 1.088 1.0882 1.088 1.095 1.0941 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 5 5 6 3 3 8 3 3 9 3 3 10 1 1 2 4 4 14 5 5 15 6 6 16 4 4 17 5 5 18 6 6 19 8 8 20 9 9 21 10 10 22 11 11 20 12 12 21 13 13 22 14 14 17 15 15 18 16 16 19 1 1 1 39 39 40 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 5 6 7 6 7 7 8 11 11 9 12 12 10 13 13 2 3 3 14 24 24 15 25 25 16 26 26 17 27 27 18 28 28 19 29 29 20 30 30 21 31 31 22 32 32 20 33 33 21 34 34 22 35 35 17 36 36 18 37 37 19 38 38 39 40 41 40 41 41 116.4986 111.013 109.6828 109.5357 111.5582 106.0034 108.9541 120.5004 120.5546 118.8959 121.5489 119.2646 119.1763 119.0675 121.5628 119.3372 120.5998 109.7116 129.6685 120.4596 120.7132 118.8271 120.2229 120.7438 119.0333 120.2778 120.0596 119.6624 120.4991 120.2785 119.2181 120.4349 119.7832 119.7796 120.1576 120.6171 119.2253 120.3135 119.6455 120.041 120.3689 119.5767 120.0544 120.1952 119.8309 119.974 120.2875 119.6374 120.075 120.1575 119.8432 119.9992 120.3515 119.6031 120.0454 119.5322 120.2522 120.2156 119.6331 120.2402 120.1267 119.6749 120.0933 120.2318 102.4188 109.2018 109.997 112.1967 112.0173 110.6827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 7 7 7 5 5 6 6 7 7 4 4 6 6 7 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 11 11 3 3 8 8 3 3 12 12 3 3 9 9 3 3 13 13 3 3 10 10 4 4 24 24 5 5 25 25 6 6 26 26 4 4 27 27 5 5 28 28 6 6 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 35 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 23 23 23 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 22 22 22 22 2 3 39 40 41 8 11 8 11 8 11 9 12 9 12 9 12 10 13 10 13 10 13 1 2 1 2 1 2 14 24 14 24 17 27 17 27 15 25 15 25 18 28 18 28 16 26 16 26 19 29 19 29 20 30 20 30 21 31 21 31 22 32 22 32 20 33 20 33 21 34 21 34 22 35 22 35 17 36 17 36 18 37 18 37 19 38 19 38 14 36 14 36 15 37 15 37 16 38 16 38 0.3246 -178.199 -173.3775 67.5234 -54.1269 -103.1452 74.2775 20.5968 -161.9804 140.1323 -42.445 11.2231 -169.9489 -111.4407 67.3874 130.0933 -51.0786 71.2516 -106.6631 -165.3263 16.759 -48.6397 133.4456 -155.4257 26.2254 84.7338 -93.6152 -35.4434 146.2076 178.6338 -1.2851 1.1688 -178.7501 -178.7655 2.0007 -1.3019 179.4642 179.6789 -0.2728 0.8499 -179.1018 -179.7346 -0.2865 -0.8785 178.5696 -178.8365 1.3015 -0.8746 179.2633 178.7574 -1.2625 0.8482 -179.1717 -0.37 179.6207 179.5504 -0.4588 -0.264 179.7007 179.6885 -0.3468 0.3826 -179.6413 -179.7548 0.2213 0.6363 -179.3133 179.8782 -0.0714 0.3174 -179.7344 -179.1307 0.8175 -0.3327 179.6528 179.6869 -0.3276 -0.3141 179.7402 179.6951 -0.2506 -0.3055 179.7657 179.7299 -0.1988 0.1412 -179.886 -179.8349 0.1379 0.1815 -179.8728 -179.8691 0.0766 0.2781 -179.793 -179.67 0.2589 -0.1669 179.8603 179.8477 -0.1251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 246 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 13848 LenP2D= 44662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.79D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00250 0.00389 0.00918 0.00972 0.01497 0.01682 0.01731 0.01985 0.02013 0.02049 0.02053 0.02079 0.02082 0.02091 0.02097 0.02101 0.02105 0.02107 0.02110 0.02112 0.02115 0.02118 0.02119 0.02120 0.02123 0.02124 0.02126 0.02129 0.02132 0.02140 0.02163 0.02216 0.04747 0.08207 0.08580 0.09809 0.10181 0.10627 0.15505 0.15661 0.15974 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16005 0.16016 0.16029 0.16055 0.16081 0.16099 0.16306 0.19463 0.20297 0.21908 0.21981 0.22004 0.22021 0.22025 0.22066 0.23239 0.23530 0.24095 0.24223 0.25744 0.26931 0.27380 0.30067 0.31148 0.31646 0.32935 0.33997 0.34222 0.34276 0.34319 0.34518 0.34805 0.34872 0.34917 0.34920 0.34925 0.34937 0.34942 0.34956 0.35000 0.35010 0.35035 0.35049 0.35291 0.37268 0.40273 0.40439 0.41583 0.41915 0.41986 0.42712 0.43448 0.44074 0.45185 0.45545 0.45578 0.45695 0.45797 0.45915 0.46029 0.46161 0.46190 0.46835 0.47458 0.49990 0.53834 0.84776 RFO step: Lambda=-3.56471539D-07. 1 2 3 0.00204348 0.00000161 0.00000000 0.00000123 0.00000017 0.00000017 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 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 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 2.63977 2.80385 2.36066 2.94185 2.96329 2.93375 2.96066 2.67819 2.68754 2.67845 2.68618 2.68212 2.67316 2.67347 2.06646 2.67245 2.06632 2.66380 2.07246 2.66467 2.06462 2.66621 2.06722 2.67345 2.06795 2.66659 2.07108 2.66797 2.07098 2.67461 2.07094 2.67322 2.07087 2.67228 2.07122 2.66803 2.07101 2.07103 2.07077 2.07082 2.07659 2.08468 2.08380 2.01393 1.93810 1.92875 1.89916 1.92973 1.85229 1.91401 2.12043 2.10142 2.06019 2.12022 2.09794 2.06309 2.09046 2.12393 2.06588 2.11955 1.94506 2.21813 2.11266 2.09560 2.07493 2.10965 2.09308 2.08045 2.11269 2.08838 2.08211 2.11117 2.08998 2.08201 2.11041 2.08388 2.08875 2.10823 2.09169 2.08326 2.10103 2.08397 2.09818 2.10246 2.08370 2.09702 2.09725 2.08998 2.09595 2.10276 2.08392 2.09650 2.10171 2.08575 2.09570 2.10097 2.08618 2.09604 2.07839 2.10269 2.10209 2.07880 2.10202 2.10235 2.08120 2.10032 2.10165 1.82611 1.92368 1.92322 1.94400 1.94183 1.90418 0.02289 -3.08874 -3.11387 1.07759 -1.02494 -1.98308 1.10615 0.16503 -3.02892 2.26754 -0.92641 0.24879 -2.96067 -1.89876 1.17496 2.30997 -0.89949 1.29315 -1.76499 -2.83706 0.38799 -0.80045 2.42459 -2.76503 0.40860 1.43133 -1.67822 -0.65345 2.52018 3.10572 -0.03543 0.01529 -3.12586 -3.11082 0.03758 -0.01981 3.12859 3.09333 -0.04669 0.01829 -3.12172 -3.09942 0.02404 -0.02350 3.09995 -3.07952 0.05782 -0.01862 3.11873 3.07486 -0.06983 0.01559 -3.12910 -0.00151 3.14011 3.13965 -0.00191 -0.00125 -3.14062 3.13878 -0.00059 0.00956 -3.13498 -3.12780 0.01084 0.01060 -3.13277 -3.13777 0.00204 0.01169 -3.13707 -3.11171 0.02271 -0.00357 3.13891 3.14111 0.00040 -0.00813 3.13739 3.13343 -0.00424 -0.01100 3.13684 3.12836 -0.00699 0.00286 -3.14056 -3.13577 0.00399 0.00363 3.14130 -3.13617 0.00150 0.00582 3.14117 -3.12856 0.00678 -0.00583 3.13760 3.13487 -0.00489 -0.00010 0.00011 0.00006 -0.00007 0.00001 0.00007 -0.00009 0.00000 -0.00001 -0.00003 -0.00002 0.00009 -0.00008 -0.00001 -0.00002 -0.00003 0.00001 -0.00005 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00008 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00005 0.00007 -0.00012 0.00007 0.00001 0.00001 0.00007 -0.00004 0.00013 -0.00011 -0.00002 -0.00012 0.00011 0.00002 -0.00004 0.00006 -0.00003 -0.00006 0.00007 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00002 -0.00003 0.00002 0.00004 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 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0.00004 -0.00042 0.00038 0.00001 -0.00014 0.00022 0.00000 -0.00022 0.00015 0.00009 -0.00004 0.00002 0.00002 0.00002 -0.00008 0.00006 0.00000 -0.00008 0.00008 0.00002 0.00000 -0.00001 -0.00004 0.00015 -0.00011 0.00000 0.00001 -0.00001 -0.00001 0.00005 -0.00005 -0.00002 0.00003 -0.00001 -0.00004 0.00005 -0.00001 -0.00006 0.00007 0.00000 0.00002 -0.00006 0.00005 0.00001 0.00001 -0.00001 0.00005 -0.00003 -0.00002 0.00001 -0.00004 0.00004 0.00004 0.00002 -0.00006 -0.00011 -0.00002 -0.00016 0.00009 0.00016 0.00003 -0.00030 -0.00100 0.00044 0.00041 0.00048 -0.00004 0.00007 -0.00061 -0.00050 -0.00059 -0.00048 0.00225 0.00187 0.00251 0.00213 0.00232 0.00194 0.00050 -0.00063 -0.00024 -0.00137 0.00046 -0.00067 -0.00231 -0.00305 -0.00202 -0.00276 -0.00208 -0.00282 0.00017 0.00018 0.00007 0.00008 -0.00024 -0.00010 -0.00012 0.00001 -0.00024 -0.00023 0.00012 0.00013 0.00024 0.00025 -0.00014 -0.00014 -0.00081 -0.00093 0.00029 0.00017 0.00076 0.00078 -0.00035 -0.00032 -0.00004 0.00001 -0.00005 0.00000 -0.00003 -0.00007 -0.00004 -0.00007 -0.00004 -0.00008 0.00008 0.00004 0.00014 0.00017 0.00000 0.00003 0.00008 0.00010 0.00007 0.00010 0.00016 0.00009 0.00013 0.00007 0.00005 0.00008 0.00000 0.00003 -0.00004 -0.00003 0.00000 0.00001 -0.00016 0.00004 -0.00011 0.00008 -0.00010 -0.00013 -0.00013 -0.00016 0.00001 0.00001 -0.00001 -0.00002 0.00010 -0.00010 0.00016 -0.00003 -0.00001 0.00006 0.00008 -0.00023 -0.00012 0.00004 -0.00027 -0.00005 -0.00007 0.00003 -0.00011 0.00018 -0.00019 -0.00004 -0.00002 -0.00013 0.00001 -0.00012 0.00000 -0.00003 0.00000 0.00005 -0.00004 0.00005 -0.00003 -0.00004 -0.00003 0.00001 -0.00002 0.00003 -0.00004 -0.00008 -0.00002 -0.00012 -0.00002 -0.00015 -0.00002 -0.00003 -0.00004 -0.00003 -0.00003 -0.00005 -0.00008 0.00002 -0.00073 0.00031 -0.00005 0.00001 0.00066 -0.00019 0.00026 -0.00035 0.00007 -0.00048 0.00046 0.00002 -0.00040 0.00047 -0.00001 -0.00027 0.00022 0.00008 -0.00006 0.00002 0.00004 0.00001 -0.00011 0.00011 0.00003 -0.00012 0.00009 -0.00002 -0.00002 0.00004 -0.00005 0.00017 -0.00012 -0.00003 0.00005 -0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00002 -0.00001 -0.00007 0.00006 0.00000 -0.00004 0.00004 0.00000 0.00002 -0.00007 0.00005 0.00004 -0.00002 -0.00002 0.00005 -0.00002 -0.00003 0.00000 -0.00004 0.00004 0.00004 0.00003 -0.00006 -0.00017 -0.00005 -0.00010 0.00009 0.00020 0.00001 -0.00028 -0.00116 0.00090 0.00091 0.00099 0.00029 -0.00015 0.00001 -0.00043 -0.00007 -0.00051 0.00173 0.00181 0.00184 0.00192 0.00167 0.00176 -0.00019 -0.00100 -0.00089 -0.00170 -0.00019 -0.00101 -0.00247 -0.00340 -0.00196 -0.00289 -0.00224 -0.00318 -0.00026 -0.00032 0.00018 0.00013 0.00022 0.00025 -0.00020 -0.00017 -0.00003 -0.00009 -0.00013 -0.00019 0.00005 0.00003 0.00011 0.00009 -0.00076 -0.00089 0.00005 -0.00008 0.00069 0.00067 -0.00009 -0.00011 -0.00009 -0.00001 -0.00004 0.00004 0.00005 0.00001 0.00010 0.00006 0.00002 0.00003 0.00015 0.00016 0.00013 0.00012 0.00010 0.00009 -0.00001 0.00005 0.00001 0.00006 0.00007 0.00002 0.00008 0.00004 0.00002 0.00011 -0.00006 0.00003 0.00006 -0.00003 0.00010 0.00000 -0.00005 0.00001 -0.00006 0.00001 -0.00004 -0.00013 -0.00003 -0.00012 -0.00008 0.00001 -0.00013 -0.00004 0.00001 -0.00006 0.00005 -0.00001 2.63976 2.80391 2.36074 2.94161 2.96318 2.93379 2.96039 2.67815 2.68747 2.67848 2.68607 2.68230 2.67297 2.67342 2.06644 2.67232 2.06633 2.66368 2.07247 2.66464 2.06463 2.66626 2.06718 2.67350 2.06792 2.66655 2.07105 2.66798 2.07096 2.67464 2.07091 2.67314 2.07085 2.67216 2.07120 2.66788 2.07099 2.07100 2.07074 2.07079 2.07656 2.08463 2.08372 2.01395 1.93738 1.92906 1.89911 1.92974 1.85295 1.91381 2.12069 2.10107 2.06026 2.11975 2.09840 2.06312 2.09005 2.12440 2.06587 2.11928 1.94528 2.21821 2.11259 2.09562 2.07497 2.10966 2.09296 2.08056 2.11272 2.08825 2.08220 2.11115 2.08996 2.08205 2.11037 2.08405 2.08863 2.10820 2.09174 2.08324 2.10103 2.08402 2.09814 2.10245 2.08372 2.09701 2.09719 2.09004 2.09595 2.10272 2.08397 2.09650 2.10174 2.08568 2.09575 2.10101 2.08616 2.09601 2.07845 2.10267 2.10206 2.07880 2.10198 2.10239 2.08124 2.10035 2.10159 1.82595 1.92363 1.92312 1.94409 1.94204 1.90419 0.02261 -3.08991 -3.11298 1.07850 -1.02394 -1.98279 1.10600 0.16504 -3.02935 2.26747 -0.92692 0.25052 -2.95886 -1.89692 1.17688 2.31164 -0.89774 1.29297 -1.76599 -2.83795 0.38628 -0.80065 2.42359 -2.76750 0.40520 1.42937 -1.68111 -0.65570 2.51701 3.10546 -0.03575 0.01547 -3.12574 -3.11060 0.03783 -0.02001 3.12842 3.09329 -0.04678 0.01816 -3.12191 -3.09936 0.02407 -0.02339 3.10004 -3.08028 0.05693 -0.01857 3.11864 3.07555 -0.06915 0.01549 -3.12921 -0.00160 3.14010 3.13961 -0.00187 -0.00120 -3.14061 3.13888 -0.00053 0.00958 -3.13496 -3.12764 0.01100 0.01073 -3.13265 -3.13767 0.00213 0.01168 -3.13702 -3.11170 0.02278 -0.00350 3.13893 3.14119 0.00044 -0.00811 3.13750 3.13337 -0.00421 -0.01094 3.13681 3.12846 -0.00698 0.00281 -3.14055 -3.13582 0.00400 0.00359 3.14117 -3.13620 0.00138 0.00574 3.14118 -3.12870 0.00674 -0.00582 3.13754 3.13492 -0.00490 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000032 0.007815 0.002044 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.348190e-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 1 1 2 3 3 3 3 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 23 23 7 23 7 4 5 6 7 8 11 9 12 10 13 14 24 15 25 16 26 17 27 18 28 19 29 20 30 21 31 22 32 20 33 21 34 22 35 36 37 38 39 40 41 1.3969 1.4837 1.2492 1.5568 1.5681 1.5525 1.5667 1.4172 1.4222 1.4174 1.4215 1.4193 1.4146 1.4147 1.0935 1.4142 1.0934 1.4096 1.0967 1.4101 1.0926 1.4109 1.0939 1.4147 1.0943 1.4111 1.096 1.4118 1.0959 1.4153 1.0959 1.4146 1.0959 1.4141 1.096 1.4119 1.0959 1.0959 1.0958 1.0958 1.0989 1.1032 1.1027 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 4 4 4 5 5 6 3 3 8 3 3 9 3 3 10 1 1 2 4 4 14 5 5 15 6 6 16 4 4 17 5 5 18 6 6 19 8 8 20 9 9 21 10 10 22 11 11 20 12 12 21 13 13 22 14 14 17 15 15 18 16 16 19 1 1 1 39 39 40 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 5 6 7 6 7 7 8 11 11 9 12 12 10 13 13 2 3 3 14 24 24 15 25 25 16 26 26 17 27 27 18 28 28 19 29 29 20 30 30 21 31 31 22 32 32 20 33 33 21 34 34 22 35 35 17 36 36 18 37 37 19 38 38 39 40 41 40 41 41 115.3895 111.045 110.5094 108.8137 110.5653 106.1283 109.6644 121.4917 120.4027 118.0401 121.4799 120.2033 118.2065 119.7743 121.692 118.3662 121.4413 111.4438 127.0894 121.0462 120.0692 118.8846 120.8742 119.9246 119.2011 121.0482 119.6552 119.2961 120.9614 119.7472 119.2903 120.9178 119.3976 119.6765 120.7928 119.8451 119.3619 120.3804 119.4026 120.217 120.462 119.3872 120.1506 120.1638 119.7469 120.0891 120.4794 119.4 120.1206 120.4192 119.5046 120.075 120.3766 119.5293 120.0941 119.0832 120.4753 120.4411 119.1064 120.4369 120.4557 119.2442 120.3398 120.4159 104.6286 110.2187 110.1925 111.3827 111.2589 109.1016 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 7 7 7 5 5 6 6 7 7 4 4 6 6 7 7 4 4 5 5 7 7 4 4 5 5 6 6 3 3 11 11 3 3 8 8 3 3 12 12 3 3 9 9 3 3 13 13 3 3 10 10 4 4 24 24 5 5 25 25 6 6 26 26 4 4 27 27 5 5 28 28 6 6 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 23 23 23 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 21 21 21 21 22 22 22 2 3 39 40 41 8 11 8 11 8 11 9 12 9 12 9 12 10 13 10 13 10 13 1 2 1 2 1 2 14 24 14 24 17 27 17 27 15 25 15 25 18 28 18 28 16 26 16 26 19 29 19 29 20 30 20 30 21 31 21 31 22 32 22 32 20 33 20 33 21 34 21 34 22 35 22 35 17 36 17 36 18 37 18 37 19 38 19 38 14 36 14 36 15 37 15 37 16 38 16 1.3115 -176.972 -178.4118 61.7412 -58.7246 -113.6223 63.3778 9.4558 -173.5441 129.9204 -53.0795 14.2548 -169.6338 -108.7911 67.3203 132.3514 -51.5372 74.0922 -101.1263 -162.5514 22.2301 -45.8625 138.919 -158.4246 23.4113 82.009 -96.1552 -37.44 144.3958 177.9448 -2.0303 0.8762 -179.0988 -178.2369 2.1531 -1.1351 179.2549 177.2347 -2.6749 1.0482 -178.8615 -177.5837 1.3771 -1.3467 177.6141 -176.4434 3.3131 -1.0667 178.6898 176.1766 -4.0007 0.8931 -179.2842 -0.0866 179.9153 179.8888 -0.1094 -0.0713 -179.9443 179.839 -0.034 0.5478 -179.6214 -179.2095 0.6213 0.6073 -179.4947 -179.781 0.1171 0.6699 -179.7406 -178.288 1.3014 -0.2044 179.8465 179.9721 0.023 -0.4656 179.7592 179.5325 -0.2427 -0.6303 179.7277 179.2417 -0.4003 0.164 -179.941 -179.6662 0.2288 0.2079 179.9831 -179.6894 0.0858 0.3336 179.9755 -179.2535 0.3884 -0.334 179.771 179.6148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.22349999999983 AuxInfo=1/0/N:23,20,21,22,14,17,15,18,16,19,8,11,9,12,10,13,4,5,6,7,3,2,1/E:(2,3,4)(5,6,7,8,9,10)(11,12,13,14,15,16)(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:41OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;s6;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14s17;s15s18;s16s19;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.247705 0.000000 2.395242 2.497381 0.000000 3.681190 2.924163 1.531314 0.000000 3.070914 3.272786 1.531201 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0.51421 0.24611 0.51274 0.24272 1.2868 0.9814 -0.3892 1.6644 -123.3769 -123.1460 -128.8592 0.8200 4.2632 5.1709 1.7505 1.9813 -3.7318 0.8200 4.2632 5.1709 -0.9177 16.0348 -2.0787 -9.4737 -25.2364 -0.9399 16.5939 28.1369 -8.1559 13.8029 -3019.3086 -3031.9924 -1831.8108 -0.6458 61.8305 -94.9000 67.5780 55.6312 102.0114 -1021.3541 -820.2062 -760.7151 51.0565 -59.7204 37.4172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:23,20,21,22,14,17,15,18,16,19,8,11,9,12,10,13,4,5,6,7,3,2,1/E:(2,3,4)(5,6,7,8,9,10)(11,12,13,14,15,16)(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:41OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;s6;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14s17;s15s18;s16s19;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309189 0.000000 2.450744 2.525006 0.000000 3.752195 2.904072 1.556758 0.000000 3.119358 3.343317 1.568108 2.575987 0.000000 2.751080 3.684952 1.552475 2.554838 2.565046 0.000000 1.396906 1.249206 1.566712 2.539919 2.505689 2.549852 0.000000 4.757950 4.143792 2.595592 1.417239 3.633251 2.859970 3.716599 0.000000 4.504468 4.292478 2.605608 2.896400 1.417376 3.584535 3.701911 3.761101 0.000000 2.971773 3.956142 2.571584 3.242563 3.874246 1.419317 2.986029 3.267770 4.930763 0.000000 4.423664 2.842652 2.585922 1.422183 3.178196 3.888215 3.042451 2.434372 3.177095 4.536103 0.000000 2.994483 3.880059 2.592726 3.900007 1.421468 3.200882 2.977259 4.953851 2.435995 4.419538 4.463964 0.000000 3.794836 4.956721 2.592038 3.510512 2.904314 1.414578 3.777689 3.570592 3.653917 2.433775 4.840123 3.314365 0.000000 6.029906 5.041318 3.899908 2.465390 4.810012 4.270951 4.877796 1.414738 4.651717 4.546287 2.815808 6.194756 4.907827 0.000000 5.470643 5.410380 3.908653 4.305713 2.462948 4.764856 4.850136 5.122063 1.414202 6.160423 4.437397 2.815297 4.567330 5.926321 0.000000 4.092179 5.333620 3.877281 4.498168 5.013719 2.462776 4.348835 4.220136 6.009661 1.409624 5.845964 5.417379 2.818753 5.387777 7.150958 0.000000 5.763977 4.033561 3.889383 2.464617 4.473580 5.014440 4.379994 2.814258 4.193143 5.524426 1.410085 5.807380 5.893994 2.435752 5.345987 6.733803 0.000000 4.310071 5.084474 3.898127 5.033692 2.464168 4.483226 4.318651 6.051170 2.816733 5.758668 5.430209 1.410895 4.302680 7.199882 2.436240 6.661241 6.684347 0.000000 4.728239 6.117325 3.892827 4.696395 4.309621 2.459979 4.930152 4.458347 5.015453 2.813417 6.087141 4.562379 1.414728 5.695659 5.834441 2.439057 7.041971 5.452741 0.000000 6.462465 5.004012 4.415523 2.859299 5.163153 5.179047 5.154598 2.451923 4.844441 5.538421 2.452143 6.565781 5.932859 1.411099 6.035452 6.548636 1.414607 7.485560 6.886084 0.000000 5.400878 5.750304 4.424451 5.206905 2.857287 5.143222 5.107606 6.131324 2.453091 6.521221 5.428001 2.451676 4.854467 7.095457 1.411828 7.445910 6.496678 1.414108 6.039923 7.267158 0.000000 4.857276 6.281955 4.403467 5.109641 5.196601 2.852857 5.168252 4.743266 6.052325 2.448512 6.522902 5.483143 2.452531 5.917728 7.019433 1.415344 7.418172 6.536860 1.411862 7.168852 7.245697 0.000000 1.483733 2.698850 3.823305 4.953122 4.401780 4.196663 2.435195 6.010889 5.739253 4.162199 5.368025 4.086604 5.243274 7.183079 6.602750 5.161579 6.647935 5.226271 6.072351 7.466006 6.393510 6.042826 0.000000 4.797650 4.687010 2.804655 2.181144 3.867935 2.443147 4.021160 1.093525 4.144357 2.711278 3.432657 5.043603 2.928150 2.166074 5.450331 3.388605 3.907607 6.161649 3.562405 3.433280 6.343554 3.770779 6.127401 0.000000 5.038454 4.470248 2.809366 2.484811 2.179650 3.795080 4.024934 3.127252 1.093448 5.029079 2.633206 3.432598 3.958647 3.777371 2.168976 6.109634 3.380558 3.910057 5.263369 3.896766 3.436410 6.215662 6.292723 3.668571 0.000000 2.819818 3.397628 2.761978 3.212959 4.243430 2.181176 2.699977 3.369033 5.325875 1.096701 4.298618 4.843542 3.430402 4.506097 6.625109 2.168575 5.232369 6.242051 3.910006 5.328132 7.024379 3.437256 3.758276 3.084354 5.357270 0.000000 4.178696 2.385979 2.780513 2.181327 3.063366 4.277522 2.824817 3.428847 3.149160 4.995340 1.092551 4.140189 5.251091 3.908269 4.242444 6.373384 2.165509 5.017899 6.578818 3.435764 5.068192 7.066093 4.939480 4.344177 2.892446 4.708790 0.000000 2.273427 3.740561 2.776720 4.273640 2.178031 3.103881 2.747744 5.308619 3.428643 4.075558 4.944367 1.093925 3.360771 6.630996 3.908883 5.004196 6.339143 2.171542 4.443921 7.079361 3.439221 5.165231 3.264622 5.293044 4.340387 4.451780 4.612402 0.000000 4.227157 5.242497 2.800657 3.689460 2.510475 2.176989 4.105694 3.887847 2.976683 3.430254 4.862836 2.865058 1.094312 5.148272 3.667617 3.912999 5.917842 3.581043 2.171904 6.048582 3.941703 3.438047 5.677337 3.427683 3.407254 4.341837 5.188895 3.211298 0.000000 6.861864 6.035057 4.768287 3.450641 5.692061 4.861459 5.803006 2.173717 5.507530 4.988939 3.911691 7.050713 5.337118 1.095966 6.731140 5.584032 3.433762 8.042085 5.895598 2.179219 7.913437 6.017440 8.041332 2.481021 4.620490 5.022836 5.004177 7.464321 5.634873 0.000000 6.506761 6.249555 4.777381 4.901424 3.448739 5.633579 5.785346 5.571244 2.173028 7.019694 4.879425 3.911123 5.374420 6.162360 1.095917 7.983880 5.546467 3.433563 6.583129 6.161718 2.179123 7.801951 7.638186 5.957648 2.485447 7.483536 4.751574 5.004631 4.437685 6.904972 0.000000 4.679306 5.843551 4.743486 5.246269 5.989301 3.450973 4.993543 4.899166 7.014337 2.172785 6.522249 6.382930 3.914610 5.929243 8.194380 1.095896 7.323559 7.660734 3.435021 7.074642 8.490502 2.181613 5.525961 4.106169 7.069047 2.490042 7.061818 5.886188 5.008875 6.036969 9.029413 0.000000 6.442834 4.484783 4.754761 3.450820 5.182141 5.997560 5.046492 3.910055 4.808791 6.517476 2.169421 6.438464 6.893380 3.432468 5.802951 7.765717 1.095859 7.207643 8.086052 2.181256 6.938876 8.481354 7.174700 5.003443 4.037666 6.152576 2.482562 6.999897 6.854163 4.345787 5.903401 8.332050 0.000000 4.701971 5.742265 4.763498 6.013856 3.451321 5.206613 4.979436 7.040858 3.912710 6.384241 6.426234 2.171432 4.971046 8.234793 3.432814 7.190555 7.713415 1.096042 5.972432 8.541473 2.180468 7.016063 5.414689 7.088456 5.006050 6.872997 5.949564 2.492390 4.310775 9.068877 4.345062 8.152923 8.213500 0.000000 5.646986 7.079992 4.765214 5.546042 4.915776 3.446835 5.876945 5.260599 5.445762 3.909297 6.902977 5.052777 2.175050 6.420381 6.055744 3.435636 7.821681 5.709012 1.095929 7.622941 6.188008 2.178558 6.983096 4.359478 5.727703 5.005883 7.388703 5.020996 2.491444 6.542460 6.719759 4.346131 8.857059 6.155773 0.000000 7.529618 5.976799 5.511440 3.955234 6.219279 6.239918 6.213245 3.447113 5.797018 6.536436 3.446128 7.625682 6.950746 2.181959 6.902942 7.475978 2.184756 8.494566 7.841259 1.095943 8.187232 8.088166 8.486031 4.338130 4.795302 6.295118 4.340215 8.164977 7.053074 2.518504 6.905537 7.937244 2.519797 9.561249 8.540926 0.000000 6.399450 6.765394 5.520205 6.268356 3.953083 6.198504 6.164980 7.161334 3.447502 7.578158 6.418939 3.445942 5.807523 8.069258 2.182091 8.451397 7.418085 2.184347 6.908004 8.195148 1.095804 8.164064 7.310425 7.367706 4.341058 8.105540 6.020415 4.345150 4.841056 8.863011 2.517412 9.504850 7.785448 2.518814 6.934690 9.067477 0.000000 5.835554 7.329805 5.499177 6.162297 6.258771 3.948679 6.228288 5.688105 7.077913 3.442723 7.578380 6.479549 3.447161 6.770132 7.987713 2.184245 8.418445 7.464905 2.181920 8.074870 8.174106 1.095832 6.933380 4.662758 7.230853 4.342172 8.149765 6.125892 4.343454 6.739385 8.740374 2.518306 9.492690 7.874639 2.516181 8.942884 9.044449 0.000000 2.057319 3.764546 4.506393 5.774298 4.991278 4.576094 3.313055 6.739863 6.379185 4.454555 6.332570 4.444494 5.439892 7.984327 7.149948 5.210123 7.637331 5.490373 6.079149 8.386264 6.778497 5.981883 1.098885 6.707602 7.019332 4.195772 5.948381 3.454448 5.910996 8.781994 8.222685 5.517013 8.214391 5.496862 6.922308 9.424178 7.638139 6.765334 0.000000 2.133028 2.711176 4.164185 5.236950 4.449921 4.839737 2.738283 6.449962 5.677178 5.031574 5.404156 4.033368 5.838994 7.560867 6.396521 6.124396 6.684595 4.990331 6.808712 7.669776 6.109103 6.938675 1.103164 6.706153 6.288214 4.644183 4.770571 3.338159 6.099271 8.500562 7.403924 6.560992 7.071704 5.125791 7.668794 8.670213 6.953462 7.869723 1.818924 0.000000 2.132344 2.653741 4.183606 5.050938 5.042442 4.547890 2.715781 6.013963 6.329886 4.232717 5.391299 4.968384 5.751227 7.069798 7.323246 5.223154 6.541348 6.179993 6.520253 7.306544 7.266256 6.299971 1.102698 6.174930 6.730926 3.567336 5.036584 4.228903 6.304643 7.896089 8.315899 5.407372 7.037448 6.453081 7.508475 8.268639 8.222619 7.161719 1.817196 1.796961 0.000000 0.2719474 0.2636256 0.2130335 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= 261 261 261 261 261 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 13794 LenP2D= 44316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.71D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 263 264 264 264 264 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -959.817672834123 -959.854718532337 -0.037045698214 -960.044859550636 -0.190141018299 -959.467358510485 0.577501040151 -960.138932302326 -0.671573791841 -960.182708325792 -0.043776023466 -960.183572836238 -0.000864510446 -960.183618545199 -0.000045708961 -960.183625957875 -0.000007412676 -960.183651068481 -0.000025110606 -960.183650874601 0.000000193879 -960.183651460304 -0.000000585703 -960.183651769655 -0.000000309351 -960.183651796668 -0.000000027013 -960.183651799572 -0.000000002904 -960.183651799725 -0.000000000154 -960.183651799690 0.000000000035 -960.183651800 17 9.564349377506e+02 -5.997212333873e+03 2.199753554767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.06250706e-01 3.86119219e-01 -1.53105661e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005648508 0.008217249 -0.013833532 -0.026330699 -0.031213300 0.052478197 -0.007494354 0.001905298 0.002310715 0.003964391 0.004426522 0.002575053 -0.001210584 0.001030258 0.004135589 0.003790586 -0.003433428 0.003204009 0.019848976 0.024619431 -0.042089713 0.001389260 0.005195702 -0.006605372 -0.008113597 -0.004062670 -0.003178258 -0.002069681 0.000079058 0.001693407 0.005144719 -0.008000581 0.009515032 0.005406397 0.007700323 0.004334503 0.002436936 -0.005513891 -0.002820975 -0.005810576 0.001883024 -0.007449030 -0.002355438 -0.007723526 -0.005070629 -0.005982056 0.006300103 0.005037508 -0.002670144 -0.006238137 0.005528248 0.008723238 0.001489806 0.001340686 0.004502303 0.001082800 -0.008911485 -0.010153955 -0.004038035 -0.001121167 0.008248747 -0.006819531 -0.002905811 0.000815665 0.008969408 -0.005791726 0.004105434 0.005243989 -0.000093641 0.001185785 0.001398029 -0.000202162 -0.001355203 0.000512924 0.000678505 -0.002530277 -0.000677793 0.003769008 -0.001794666 0.000310809 -0.003063231 -0.000410504 -0.000501713 -0.000996970 0.001029710 -0.001952909 0.000280051 -0.002782942 0.001295556 -0.003866395 -0.001094092 -0.003783412 -0.002379247 -0.002398634 0.003915117 0.001686894 -0.001269852 -0.003300195 0.002932888 0.004596639 0.001151185 0.000853733 0.002259799 0.000410427 -0.004249605 -0.005083019 -0.002158824 -0.000671548 0.003717552 -0.003491121 -0.001581178 0.000231130 0.004719732 -0.002736085 0.002908454 0.002584392 0.005620894 0.003161958 -0.002615372 0.006233448 -0.002205917 0.001083296 0.005409391 0.052478197 0.008791573 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -960.194574267126 -960.194700853090 -0.000126585965 -960.194700954947 -0.000000101857 -960.194875008467 -0.000174053520 -960.194874624514 0.000000383953 -960.194875510414 -0.000000885900 -960.194875581072 -0.000000070657 -960.194875675625 -0.000000094554 -960.194875676920 -0.000000001295 -960.194875677229 -0.000000000309 -960.194875677332 -0.000000000103 -960.194875677 11 9.552491452236e+02 -5.941238906977e+03 2.172504368096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 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= 35511 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811281 -18.764386 -10.032378 -9.953210 -9.951071 -9.923378 -9.918557 -9.915204 -9.907639 -9.906935 -9.906828 -9.905811 -9.905503 -9.904915 -9.903549 -9.903502 -9.902143 -9.901578 -9.901333 -9.900436 -9.899428 -9.898249 -9.895765 -1.014608 -0.934515 -0.797152 -0.773508 -0.769091 -0.734100 -0.678457 -0.677430 -0.672549 -0.668376 -0.666384 -0.663423 -0.619628 -0.551712 -0.550851 -0.547623 -0.533736 -0.532399 -0.524933 -0.499370 -0.469990 -0.467395 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22.780276 22.787230 22.788888 22.791440 41.515580 41.566608 29.115491 29.116307 15.956201 15.958379 15.956429 15.954744 15.954281 15.954588 15.955669 15.955374 15.955894 15.955549 15.955780 15.955766 15.953902 15.953947 15.953709 15.955793 15.953945 15.955617 15.955445 15.954049 15.953759 2.484932 2.827360 1.446152 1.490916 1.493745 1.515088 1.585161 1.586746 1.616329 1.645960 1.642936 1.680570 1.626542 1.441570 1.439000 1.460684 1.511579 1.510553 1.678790 1.587614 1.009456 1.096406 1.165858 1.317352 1.315463 1.703228 1.371798 1.695984 1.411399 1.367656 1.412262 1.299843 1.280646 1.261015 1.189757 1.286320 1.326457 1.378043 1.554271 1.302654 1.320516 1.065051 1.036916 1.617035 1.390747 1.490802 1.571402 1.501911 1.481593 2.267131 1.890445 1.141188 1.298471 1.197188 1.196357 1.249956 1.599148 1.994682 1.350146 1.468528 1.525833 1.580895 1.525046 1.459837 1.989588 1.439486 1.570912 1.402583 1.410765 1.342551 1.430356 1.277308 1.145540 1.225489 1.316411 1.288852 1.188629 1.253578 1.214419 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2.937998 2.892459 2.721341 3.032459 2.652540 2.843793 3.049424 2.732044 2.820330 2.752018 2.809273 2.632394 2.785192 2.830837 2.581947 2.664316 2.649129 3.010810 2.807368 2.814852 3.119720 2.938792 2.869992 2.881760 3.480026 3.009053 2.955132 2.968759 5.051337 5.449108 57.406813 57.405701 57.405512 57.397706 57.391525 57.406933 57.407804 57.407849 57.407064 57.404566 57.404499 57.397752 57.399586 57.400531 57.398567 57.399342 57.398894 57.388072 57.383577 57.391348 57.387362 105.848134 105.839144 9.552491452236D+02 PT7864.900S 2017-12-21T07:26:29.000+01:00 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 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.273199 -0.182075 -0.063177 0.306819 0.292924 0.390190 0.147006 -0.370602 -0.368003 -0.343010 -0.339085 -0.356899 -0.391137 -0.265629 -0.256793 -0.262665 -0.277423 -0.262009 -0.259200 -0.244377 -0.246831 -0.250833 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85924 0.94994 0.91204 1.15349 1.16745 1.09154 0.35538 0.36286 0.29215 1.13253 0.85913 0.97685 0.85454 1.11955 1.11114 1.14889 0.36261 0.36435 0.27703 1.17432 0.81359 0.71160 0.74146 0.87901 0.88013 0.83776 -0.00897 0.02126 0.01030 1.17439 0.81382 0.74673 0.45668 0.86026 0.86073 0.85781 -0.10654 0.02020 0.00937 1.17441 0.81380 0.74802 0.46336 0.89358 0.86869 0.80753 -0.14395 -0.08103 0.16617 1.17439 0.81381 0.75053 0.44387 0.81882 0.87652 0.88300 0.11806 -0.13810 -0.11079 1.17467 0.81379 0.79945 0.31790 0.75133 0.74922 0.91897 0.12719 0.12087 0.06186 1.17438 0.81396 0.75305 0.56417 0.89284 0.87651 0.84526 0.03447 0.20559 0.20305 1.17438 0.81396 0.75272 0.56617 0.95207 0.86957 0.79385 0.17056 0.08988 0.18507 1.17437 0.81397 0.75201 0.54462 0.80862 0.90582 0.90406 0.22613 0.02147 0.19383 1.17438 0.81395 0.75432 0.54581 0.91540 0.85240 0.84689 0.07822 0.14171 0.20034 1.17437 0.81396 0.75155 0.55799 0.91028 0.90767 0.80178 0.02408 0.18046 0.23297 1.17437 0.81397 0.75157 0.56479 0.80583 0.92810 0.88462 0.21407 0.13890 0.09886 1.17440 0.81411 0.75299 0.53622 0.90118 0.85676 0.84948 0.11054 0.08908 0.17339 1.17441 0.81411 0.75411 0.53722 0.91434 0.88913 0.80221 -0.04189 0.18265 0.22421 1.17440 0.81412 0.75327 0.54031 0.80480 0.91933 0.88404 0.20135 0.13828 0.02820 1.17440 0.81411 0.75254 0.54261 0.89523 0.87066 0.84308 0.02772 0.19547 0.15588 1.17441 0.81411 0.75319 0.54033 0.93731 0.87531 0.79392 0.15351 0.02853 0.17739 1.17441 0.81411 0.75377 0.53738 0.80192 0.90115 0.90283 0.21265 -0.01966 0.17162 1.17442 0.81415 0.75476 0.54400 0.91059 0.85631 0.83546 0.14472 0.10630 0.10213 1.17442 0.81415 0.75486 0.54502 0.92577 0.88185 0.79488 0.05953 0.10529 0.18978 1.17442 0.81415 0.75436 0.54422 0.79704 0.91869 0.88710 0.17447 0.11001 0.07220 1.17437 0.81431 0.75155 0.67672 0.95596 0.96165 0.71140 0.19607 0.19661 0.07150 0.51501 0.22782 0.51412 0.22217 0.51726 0.24668 0.51435 0.21810 0.51300 0.20884 0.51487 0.22631 0.51635 0.25916 0.51603 0.25610 0.51632 0.25750 0.51643 0.25644 0.51627 0.25814 0.51619 0.25794 0.51609 0.25737 0.51585 0.25575 0.51593 0.25689 0.51295 0.25218 0.50965 0.24717 0.50951 0.24439 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 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.276516 -0.206614 -0.060464 0.306536 0.289413 0.369893 0.164728 -0.363295 -0.368224 -0.344891 -0.323420 -0.355110 -0.375084 -0.258157 -0.250499 -0.258105 -0.271713 -0.248010 -0.250180 -0.242836 -0.245551 -0.246645 -0.510143 0.257174 0.263707 0.236060 0.267550 0.278156 0.258826 0.224493 0.227877 0.226174 0.227129 0.225586 0.225878 0.226539 0.228398 0.227178 0.234875 0.243184 0.246102 0.00000 5.52827292e-01 3.76007288e-01 -1.92561417e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4051 0.9557 -0.4894 1.7684 -123.7251 -121.9161 -128.7581 0.2271 5.6492 5.1460 1.0747 2.8837 -3.9583 0.2271 5.6492 5.1460 -2.4794 11.4461 1.2170 -13.0028 -27.1538 -2.4958 25.9005 32.4644 -8.2053 16.2993 -3078.7335 -3075.9920 -1898.1071 -0.1860 74.8861 -80.8163 81.1876 71.3875 132.1858 -1043.0066 -864.8291 -774.5181 65.1441 -59.2381 36.6895 0 -960.1948757 9.409E-9 5.282E-5 0.7989961,2.1439383,-2.9429343,0.1688302,4.2000243,3.8259323 C01 [X(C21H18O2)] 0.5528273 0.3760073 -0.1925614 @ -0.000097134 -0.000135680 -0.000030697 -0.000023850 -0.000008315 0.000062843 -0.000096446 -0.000014315 0.000243775 0.000083905 0.000031524 -0.000061449 0.000041319 -0.000013562 -0.000073924 0.000112403 -0.000076657 -0.000154346 0.000073735 0.000104648 -0.000219903 -0.000015250 -0.000028916 -0.000002839 -0.000006685 -0.000002602 0.000022763 -0.000033627 0.000130877 0.000014157 0.000024836 0.000006466 -0.000013742 -0.000039103 0.000011641 0.000026530 -0.000031483 0.000001621 0.000082349 0.000002338 -0.000002468 0.000001999 -0.000020468 0.000015043 0.000008673 -0.000017201 -0.000027733 0.000048132 -0.000018730 -0.000011332 -0.000007764 0.000016916 -0.000050648 -0.000026641 -0.000022990 0.000084288 -0.000004431 0.000025870 0.000012344 0.000014471 0.000013006 0.000031777 0.000017522 0.000033191 -0.000057839 -0.000032289 0.000036707 0.000077933 0.000202833 -0.000015006 -0.000020115 0.000004178 -0.000012391 0.000006294 0.000006878 -0.000000405 -0.000015872 -0.000019733 -0.000004043 0.000000107 -0.000004716 0.000011816 -0.000025424 -0.000011409 -0.000011200 0.000010311 0.000002665 0.000000488 -0.000011334 0.000011003 0.000008533 0.000003526 0.000010013 0.000012851 -0.000005710 -0.000015825 -0.000007701 0.000012474 -0.000007565 -0.000013355 0.000001963 0.000002339 -0.000003704 0.000002263 0.000007605 0.000013607 0.000002215 -0.000004914 -0.000015640 0.000002891 0.000005041 0.000007499 -0.000013197 0.000002324 -0.000012756 -0.000017001 -0.000033508 -0.000016978 0.000020591 -0.000032559 0.000017124 -0.000032077 -0.000039835 284.22349999999983 AuxInfo=1/0/N:23,20,21,22,14,17,15,18,16,19,8,11,9,12,10,13,4,5,6,7,3,2,1/E:(2,3,4)(5,6,7,8,9,10)(11,12,13,14,15,16)(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:41OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;s6;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14s17;s15s18;s16s19;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000231627 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C21H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:23,20,21,22,14,17,15,18,16,19,8,11,9,12,10,13,4,5,6,7,3,2,1/E:(2,3,4)(5,6,7,8,9,10)(11,12,13,14,15,16)(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:41OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;s6;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14s17;s15s18;s16s19;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30727.inp" -scrdir="/scratch/" chk=000231627-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 000231627 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000273 0.000072 0.067205 0.027039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.664965e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1853.2904942364 266 624 266 80 80 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 41 41 41 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 0 284.22349999999983 AuxInfo=1/0/N:23,20,21,22,14,17,15,18,16,19,8,11,9,12,10,13,4,5,6,7,3,2,1/E:(2,3,4)(5,6,7,8,9,10)(11,12,13,14,15,16)(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:41OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;s6;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14s17;s15s18;s16s19;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309189 0.000000 2.450744 2.525007 0.000000 3.752195 2.904072 1.556757 0.000000 3.119357 3.343317 1.568107 2.575987 0.000000 2.751080 3.684953 1.552476 2.554839 2.565046 0.000000 1.396905 1.249207 1.566713 2.539920 2.505689 2.549852 0.000000 4.757950 4.143793 2.595592 1.417240 3.633251 2.859970 3.716600 0.000000 4.504468 4.292479 2.605608 2.896400 1.417377 3.584536 3.701912 3.761101 0.000000 2.971773 3.956142 2.571585 3.242564 3.874247 1.419317 2.986029 3.267770 4.930764 0.000000 4.423663 2.842652 2.585921 1.422183 3.178196 3.888215 3.042451 2.434373 3.177095 4.536103 0.000000 2.994482 3.880060 2.592726 3.900007 1.421468 3.200882 2.977259 4.953852 2.435996 4.419538 4.463964 0.000000 3.794836 4.956722 2.592039 3.510512 2.904314 1.414578 3.777689 3.570592 3.653918 2.433776 4.840123 3.314365 0.000000 6.029907 5.041319 3.899908 2.465390 4.810012 4.270952 4.877797 1.414738 4.651717 4.546287 2.815808 6.194757 4.907828 0.000000 5.470642 5.410380 3.908652 4.305713 2.462948 4.764856 4.850136 5.122063 1.414201 6.160423 4.437397 2.815297 4.567330 5.926321 0.000000 4.092179 5.333620 3.877281 4.498168 5.013719 2.462776 4.348834 4.220136 6.009661 1.409624 5.845963 5.417378 2.818754 5.387777 7.150958 0.000000 5.763977 4.033561 3.889384 2.464618 4.473581 5.014441 4.379995 2.814259 4.193144 5.524426 1.410086 5.807381 5.893995 2.435752 5.345987 6.733803 0.000000 4.310071 5.084473 3.898126 5.033691 2.464167 4.483226 4.318650 6.051170 2.816733 5.758669 5.430208 1.410895 4.302680 7.199882 2.436240 6.661241 6.684347 0.000000 4.728239 6.117325 3.892827 4.696395 4.309621 2.459979 4.930152 4.458347 5.015453 2.813417 6.087141 4.562379 1.414728 5.695659 5.834441 2.439057 7.041972 5.452741 0.000000 6.462465 5.004013 4.415523 2.859299 5.163154 5.179047 5.154598 2.451923 4.844441 5.538422 2.452143 6.565781 5.932859 1.411099 6.035451 6.548636 1.414608 7.485560 6.886084 0.000000 5.400877 5.750304 4.424451 5.206904 2.857287 5.143222 5.107605 6.131324 2.453091 6.521221 5.428001 2.451676 4.854466 7.095457 1.411828 7.445910 6.496678 1.414107 6.039922 7.267158 0.000000 4.857276 6.281956 4.403468 5.109642 5.196601 2.852857 5.168253 4.743266 6.052326 2.448512 6.522902 5.483142 2.452531 5.917729 7.019433 1.415345 7.418173 6.536860 1.411862 7.168852 7.245697 0.000000 1.483733 2.698850 3.823305 4.953122 4.401779 4.196663 2.435194 6.010889 5.739253 4.162198 5.368024 4.086603 5.243274 7.183079 6.602750 5.161579 6.647936 5.226271 6.072351 7.466006 6.393509 6.042826 0.000000 4.797650 4.687010 2.804655 2.181143 3.867935 2.443146 4.021160 1.093524 4.144357 2.711278 3.432656 5.043602 2.928150 2.166074 5.450330 3.388605 3.907607 6.161648 3.562405 3.433280 6.343553 3.770779 6.127400 0.000000 5.038453 4.470248 2.809365 2.484810 2.179650 3.795079 4.024934 3.127252 1.093448 5.029079 2.633206 3.432598 3.958646 3.777371 2.168976 6.109633 3.380559 3.910057 5.263368 3.896766 3.436410 6.215662 6.292722 3.668570 0.000000 2.819819 3.397629 2.761979 3.212960 4.243430 2.181176 2.699978 3.369033 5.325875 1.096701 4.298617 4.843542 3.430403 4.506098 6.625109 2.168575 5.232369 6.242051 3.910006 5.328132 7.024379 3.437256 3.758276 3.084354 5.357270 0.000000 4.178696 2.385979 2.780512 2.181327 3.063366 4.277522 2.824817 3.428847 3.149160 4.995340 1.092551 4.140189 5.251091 3.908268 4.242443 6.373384 2.165509 5.017898 6.578818 3.435764 5.068191 7.066093 4.939480 4.344176 2.892445 4.708790 0.000000 2.273426 3.740562 2.776721 4.273640 2.178031 3.103882 2.747744 5.308620 3.428644 4.075558 4.944367 1.093925 3.360771 6.630996 3.908883 5.004196 6.339144 2.171542 4.443920 7.079361 3.439221 5.165231 3.264621 5.293043 4.340386 4.451781 4.612402 0.000000 4.227157 5.242498 2.800657 3.689460 2.510475 2.176990 4.105695 3.887848 2.976684 3.430255 4.862836 2.865058 1.094312 5.148272 3.667617 3.913000 5.917843 3.581043 2.171904 6.048582 3.941702 3.438048 5.677337 3.427683 3.407254 4.341838 5.188895 3.211298 0.000000 6.861865 6.035057 4.768287 3.450641 5.692061 4.861459 5.803007 2.173717 5.507530 4.988939 3.911692 7.050713 5.337119 1.095966 6.731140 5.584032 3.433762 8.042085 5.895598 2.179219 7.913437 6.017441 8.041332 2.481022 4.620490 5.022837 5.004177 7.464322 5.634873 0.000000 6.506760 6.249555 4.777380 4.901424 3.448739 5.633579 5.785346 5.571244 2.173027 7.019695 4.879426 3.911123 5.374420 6.162360 1.095917 7.983880 5.546468 3.433563 6.583129 6.161719 2.179123 7.801951 7.638185 5.957647 2.485447 7.483537 4.751574 5.004632 4.437685 6.904972 0.000000 4.679306 5.843551 4.743487 5.246269 5.989301 3.450973 4.993543 4.899166 7.014338 2.172785 6.522249 6.382930 3.914611 5.929244 8.194380 1.095896 7.323559 7.660734 3.435021 7.074642 8.490502 2.181614 5.525961 4.106169 7.069047 2.490041 7.061818 5.886188 5.008875 6.036969 9.029413 0.000000 6.442833 4.484782 4.754760 3.450820 5.182141 5.997560 5.046492 3.910055 4.808791 6.517476 2.169421 6.438463 6.893379 3.432468 5.802950 7.765716 1.095858 7.207642 8.086052 2.181256 6.938875 8.481355 7.174699 5.003442 4.037666 6.152575 2.482561 6.999897 6.854163 4.345788 5.903402 8.332050 0.000000 4.701971 5.742265 4.763498 6.013855 3.451321 5.206613 4.979436 7.040858 3.912710 6.384241 6.426233 2.171432 4.971046 8.234793 3.432814 7.190555 7.713415 1.096042 5.972431 8.541473 2.180468 7.016063 5.414688 7.088455 5.006049 6.872997 5.949564 2.492390 4.310775 9.068877 4.345061 8.152923 8.213499 0.000000 5.646986 7.079993 4.765215 5.546042 4.915776 3.446835 5.876945 5.260599 5.445762 3.909298 6.902977 5.052777 2.175050 6.420381 6.055744 3.435637 7.821681 5.709013 1.095929 7.622941 6.188008 2.178558 6.983096 4.359478 5.727703 5.005883 7.388703 5.020997 2.491444 6.542461 6.719759 4.346131 8.857058 6.155773 0.000000 7.529618 5.976799 5.511439 3.955234 6.219279 6.239919 6.213246 3.447113 5.797018 6.536436 3.446128 7.625682 6.950747 2.181958 6.902941 7.475978 2.184756 8.494566 7.841259 1.095943 8.187232 8.088166 8.486031 4.338130 4.795302 6.295118 4.340214 8.164978 7.053074 2.518504 6.905537 7.937244 2.519797 9.561248 8.540926 0.000000 6.399450 6.765394 5.520205 6.268355 3.953083 6.198504 6.164980 7.161334 3.447501 7.578158 6.418939 3.445942 5.807522 8.069258 2.182091 8.451397 7.418085 2.184347 6.908004 8.195147 1.095805 8.164064 7.310424 7.367706 4.341058 8.105541 6.020414 4.345151 4.841056 8.863011 2.517411 9.504850 7.785448 2.518814 6.934691 9.067476 0.000000 5.835553 7.329805 5.499177 6.162296 6.258770 3.948678 6.228287 5.688104 7.077913 3.442723 7.578379 6.479548 3.447160 6.770132 7.987712 2.184245 8.418445 7.464905 2.181920 8.074870 8.174105 1.095831 6.933379 4.662758 7.230852 4.342171 8.149764 6.125892 4.343454 6.739385 8.740373 2.518306 9.492689 7.874639 2.516181 8.942884 9.044449 0.000000 2.057319 3.764546 4.506393 5.774297 4.991277 4.576094 3.313054 6.739863 6.379185 4.454555 6.332569 4.444493 5.439892 7.984327 7.149948 5.210123 7.637331 5.490372 6.079148 8.386264 6.778496 5.981883 1.098885 6.707601 7.019331 4.195772 5.948381 3.454448 5.910996 8.781994 8.222684 5.517013 8.214390 5.496862 6.922308 9.424177 7.638138 6.765334 0.000000 2.133028 2.711176 4.164186 5.236951 4.449921 4.839738 2.738283 6.449963 5.677179 5.031574 5.404156 4.033368 5.838994 7.560868 6.396521 6.124396 6.684596 4.990331 6.808712 7.669776 6.109103 6.938675 1.103164 6.706153 6.288214 4.644184 4.770572 3.338159 6.099272 8.500563 7.403925 6.560992 7.071704 5.125790 7.668795 8.670214 6.953462 7.869723 1.818923 0.000000 2.132344 2.653741 4.183606 5.050938 5.042442 4.547890 2.715780 6.013963 6.329886 4.232717 5.391298 4.968383 5.751227 7.069799 7.323245 5.223154 6.541349 6.179992 6.520252 7.306544 7.266255 6.299971 1.102697 6.174930 6.730926 3.567336 5.036584 4.228902 6.304643 7.896090 8.315898 5.407372 7.037448 6.453080 7.508475 8.268640 8.222619 7.161719 1.817195 1.796961 0.000000 C21H18O2 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 0 284.22349999999983 AuxInfo=1/0/N:23,20,21,22,14,17,15,18,16,19,8,11,9,12,10,13,4,5,6,7,3,2,1/E:(2,3,4)(5,6,7,8,9,10)(11,12,13,14,15,16)(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:41OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s2s3;s4;s5;s6;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14s17;s15s18;s16s19;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2719474 0.2636256 0.2130335 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= 15225 NPrTT= 78352 LenC2= 13794 LenP2D= 44316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 7.71D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 264 264 264 264 264 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -959.840212013457 -959.812625249121 0.027586764335 -960.030319490498 -0.217694241377 -960.082612295087 -0.052292804588 -960.186486193780 -0.103873898693 -960.193724395955 -0.007238202175 -960.194305349755 -0.000580953800 -960.194620490497 -0.000315140742 -960.194637073550 -0.000016583053 -960.194782211268 -0.000145137719 -960.194781675170 0.000000536098 -960.194782774319 -0.000001099149 -960.194782876618 -0.000000102299 -960.194782960945 -0.000000084327 -960.194782964504 -0.000000003559 -960.194782964587 -0.000000000083 -960.194782964629 -0.000000000041 -960.194782964651 -0.000000000022 -960.194782965 18 9.552496720691e+02 -5.941239680699e+03 2.172504731429e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284796. IVT= 234532 IEndB= 234532 NGot= 939524096 MDV= 308756249 LenX= 308756249 LenY= 308685052 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= 35511 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062344. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 4.26D+02 7.15D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.31D+02 3.22D+00. 123 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 4.58D-01 6.48D-02. 123 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 2.19D-04 8.74D-04. 92 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 5.31D-08 1.79D-05. 13 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 4.55D-12 1.13D-07. 3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 1.90D-15 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 600 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.275 2.537 235.370 4.026 -2.252 188.706 447.729 12.495 428.905 18.572 -2.988 363.889 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5195.900S 2017-12-21T07:48:22.000+01:00 -18.81128 -18.76440 -10.03239 -9.95321 -9.95106 -9.92335 -9.91856 -9.91519 -9.90762 -9.90692 -9.90681 -9.90582 -9.90551 -9.90492 -9.90356 -9.90348 -9.90211 -9.90157 -9.90134 -9.90043 -9.89943 -9.89824 -9.89576 -1.01461 -0.93452 -0.79715 -0.77351 -0.76908 -0.73410 -0.67845 -0.67742 -0.67255 -0.66837 -0.66638 -0.66342 -0.61963 -0.55171 -0.55084 -0.54762 -0.53373 -0.53240 -0.52493 -0.49937 -0.46999 -0.46739 -0.45676 -0.43546 -0.42679 -0.41981 -0.41265 -0.40362 -0.39756 -0.39618 -0.39376 -0.38868 -0.37596 -0.37324 -0.37184 -0.36887 -0.36640 -0.35918 -0.34342 -0.32450 -0.32074 -0.31980 -0.31490 -0.30912 -0.30469 -0.30111 -0.29288 -0.28874 -0.28746 -0.26082 -0.24082 -0.23099 -0.22571 -0.22432 -0.21834 -0.21490 -0.21020 -0.05910 -0.04897 -0.03962 -0.03541 -0.03339 -0.02891 -0.02434 0.03939 0.07986 0.09082 0.09330 0.09586 0.09861 0.10032 0.10469 0.13002 0.13179 0.13257 0.13631 0.13846 0.14036 0.14368 0.14982 0.15190 0.15866 0.16183 0.16358 0.16464 0.17416 0.17993 0.18795 0.19022 0.19940 0.21476 0.22098 0.22546 0.23309 0.23834 0.24276 0.24533 0.24678 0.25075 0.25559 0.26094 0.26706 0.27003 0.27436 0.28138 0.28634 0.29134 0.29614 0.30238 0.30877 0.31323 0.32459 0.32913 0.33555 0.33982 0.35016 0.35117 0.35294 0.36368 0.36717 0.36785 0.36955 0.37433 0.37931 0.38059 0.38754 0.39536 0.40165 0.40626 0.41163 0.41716 0.42328 0.42820 0.43209 0.43654 0.43667 0.44413 0.45646 0.46118 0.46619 0.47423 0.47538 0.49049 0.49957 0.50456 0.51775 0.52467 0.52701 0.53653 0.55064 0.55445 0.57366 0.57582 0.59817 0.59980 0.60850 0.61730 0.62513 0.63307 0.63852 0.65187 0.65829 0.66508 0.68125 0.68546 0.69501 0.69865 0.71240 0.72325 0.73012 0.74685 0.75626 0.75901 0.80145 0.81333 0.83336 0.84425 0.85682 0.87113 0.88798 0.91129 0.92120 0.92839 0.94081 0.95617 0.96178 0.96656 0.97623 0.99585 1.00070 1.01442 1.03565 1.04217 1.05288 1.05567 1.06227 1.08343 1.09234 1.11834 1.12025 1.12539 1.14683 1.17511 1.19637 1.20460 1.22126 1.22541 1.28179 1.30313 1.31142 1.35016 1.38306 1.39970 1.41127 1.46005 1.52250 1.52791 1.53995 1.70414 1.76649 22.28660 22.39342 22.40284 22.47609 22.50552 22.55954 22.56083 22.56350 22.57864 22.58579 22.59453 22.65932 22.67798 22.68370 22.69095 22.69413 22.69883 22.78029 22.78723 22.78890 22.79145 41.51558 41.56660 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 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.276576 -0.206562 -0.060807 0.306731 0.289973 0.370088 0.164618 -0.363225 -0.368232 -0.344811 -0.323507 -0.355224 -0.375336 -0.258134 -0.250521 -0.258181 -0.271745 -0.248134 -0.250149 -0.242792 -0.245589 -0.246628 -0.509964 0.257142 0.263708 0.236016 0.267542 0.278041 0.258900 0.224476 0.227886 0.226215 0.227130 0.225615 0.225862 0.226528 0.228403 0.227178 0.234831 0.243162 0.246070 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 O O C C C C C C C C C C C C C C C C C C C C C -0.276576 -0.206562 -0.060807 0.306731 0.289973 0.370088 0.164618 -0.106083 -0.104525 -0.108795 -0.055966 -0.077183 -0.116436 -0.033658 -0.022635 -0.031966 -0.044615 -0.022518 -0.024286 -0.016263 -0.017186 -0.019450 0.214099 0.00000 -6.75877118e-01 1.56557460e-02 -1.64296983e-01 2.40274906e+02 2.53654487e+00 2.35370061e+02 4.02559088e+00 -2.25188404e+00 1.88705531e+02 -10.5795 -7.8289 -0.0003 -0.0002 0.0002 3.0419 20.5543 32.5938 41.3831 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0620 32.2489 41.3811 59.8715 67.4211 75.2383 88.1815 98.2612 121.3384 122.1511 203.8701 228.3628 237.8101 258.1499 267.6400 287.0467 300.4174 305.9633 311.1720 376.4236 402.6810 403.7072 410.8824 493.5006 504.5792 515.4465 594.8891 616.0789 616.9175 618.4445 635.0971 663.3778 693.3747 703.4206 703.9662 708.2596 729.9702 762.1708 767.0837 770.7780 849.9613 853.6601 856.3914 862.9451 895.7393 910.4078 923.1746 938.9077 948.1737 975.2268 977.0152 979.3581 988.2377 991.0673 991.2717 991.7025 994.4351 995.4476 1000.6496 1029.6442 1032.0645 1034.4349 1086.7479 1090.0364 1090.9799 1110.9382 1124.3813 1145.9107 1148.1243 1172.6034 1173.2117 1173.4531 1177.3707 1195.3403 1198.0244 1201.0788 1203.8353 1320.8402 1324.5762 1328.8134 1371.6426 1376.6417 1377.7232 1418.2099 1430.8333 1434.6087 1435.8875 1452.3742 1463.0960 1478.7032 1482.1695 1483.2079 1585.0451 1588.4292 1590.3927 1605.8042 1608.8608 1610.5407 1630.2813 3004.2395 3106.4778 3118.1372 3122.7656 3123.5332 3126.8731 3134.4397 3134.8404 3139.7817 3149.5659 3152.0825 3152.4031 3152.6962 3163.2186 3164.5381 3166.3237 3170.1007 3179.6632 3.8911 4.3217 6.5793 4.2759 4.6279 4.5362 3.2724 4.1214 1.1408 3.8329 4.9978 4.4695 4.3781 4.8475 5.5357 5.3438 5.0041 5.0469 4.2915 7.6884 2.8137 2.8602 2.9093 3.7777 3.9163 3.5593 6.0097 6.2910 6.3534 6.4365 6.2091 5.7446 7.6407 1.7743 1.7560 1.7596 3.0858 2.2905 2.1300 1.9952 1.3429 1.2559 2.7734 1.4093 3.2196 2.6204 1.5903 1.8066 2.1442 4.7906 1.4169 1.4022 1.5725 4.2365 4.8675 6.1930 1.3669 1.3264 1.3411 2.4119 2.2608 2.2175 1.7473 1.6764 1.6333 1.2984 4.7632 1.9833 2.0241 1.1390 1.0861 1.0802 2.6296 2.5641 1.2974 1.1377 1.1293 1.4018 1.3257 1.3311 5.9902 7.9820 8.1757 1.1752 2.2246 2.2470 2.2483 1.0508 1.0549 2.0799 2.1839 2.1262 5.8877 6.0620 6.1906 6.0181 5.9637 6.2279 9.5089 1.0294 1.1045 1.0860 1.0848 1.0849 1.0872 1.0895 1.0898 1.0926 1.1049 1.0946 1.0950 1.0948 1.0940 1.1006 1.0959 1.0987 1.0958 0.0009 0.0026 0.0066 0.0090 0.0124 0.0151 0.0150 0.0234 0.0099 0.0337 0.1224 0.1373 0.1459 0.1903 0.2336 0.2594 0.2661 0.2784 0.2448 0.6419 0.2688 0.2747 0.2894 0.5421 0.5875 0.5572 1.2531 1.4068 1.4247 1.4505 1.4756 1.4895 2.1643 0.5173 0.5127 0.5200 0.9688 0.7840 0.7385 0.6984 0.5716 0.5393 1.1984 0.6183 1.5220 1.2797 0.7986 0.9383 1.1358 2.6844 0.7969 0.7924 0.9048 2.4517 2.8180 3.5885 0.7964 0.7744 0.7912 1.5065 1.4188 1.3980 1.2158 1.1736 1.1453 0.9441 3.5480 1.5344 1.5721 0.9227 0.8808 0.8764 2.1477 2.1586 1.0971 0.9670 0.9642 1.4409 1.3704 1.3848 6.6400 8.9126 9.1432 1.3927 2.6833 2.7248 2.7311 1.3060 1.3304 2.6795 2.8267 2.7559 8.7152 9.0116 9.2256 9.1432 9.0951 9.5178 14.8904 5.4740 6.2798 6.2213 6.2329 6.2362 6.2627 6.3064 6.3102 6.3463 6.4574 6.4075 6.4115 6.4112 6.4492 6.4935 6.4734 6.5052 6.5273 0.0082 0.1137 0.5229 0.2180 0.3847 0.0744 2.1138 0.4879 0.0178 0.9277 3.5733 2.0023 0.3558 1.7331 0.7713 3.9091 0.4043 3.3396 6.1061 7.9436 0.0803 0.1287 0.8474 7.0032 3.0991 2.8404 16.0219 0.0924 0.4192 1.7197 15.9710 11.2132 0.9361 55.4502 44.1251 40.0738 50.8852 22.3781 33.5158 31.1991 0.5245 0.2805 7.5681 1.1647 1.1584 1.4219 1.8652 0.7663 1.6001 37.9414 0.6450 0.6998 0.3331 1.4982 1.0630 1.6272 1.7536 0.6931 1.3613 2.3723 15.9354 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