Gaussian 09 GINC-KIMIK2069 CBGUSER 000259647 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.21279999999985 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,7,9,8,10,5,6,3,4,11,12,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:40OOC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s4s7;s3;s4s9;s1;s2;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2498.inp" -scrdir="/scratch/" chk=000259647.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 000259647 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 16 16 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 5 11 6 12 5 7 9 6 8 10 23 24 25 26 8 27 28 10 29 30 13 15 14 16 17 31 18 32 19 33 20 34 21 35 22 36 21 37 22 38 39 40 1.4607 1.3776 1.4606 1.3776 1.5039 1.4028 1.4017 1.5039 1.4016 1.4029 1.1068 1.1058 1.1068 1.1058 1.3959 1.0886 1.0927 1.3958 1.0927 1.0886 1.3994 1.4116 1.3994 1.4116 1.4009 1.0831 1.4009 1.0831 1.3901 1.0867 1.3901 1.0867 1.3949 1.0901 1.395 1.0901 1.4042 1.0902 1.4042 1.0902 1.0866 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 5 5 7 6 6 8 1 1 1 3 3 23 2 2 2 4 4 25 3 3 8 4 4 7 3 3 10 4 4 9 1 1 13 2 2 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 11 12 7 9 9 8 10 10 3 23 24 23 24 24 4 25 26 25 26 26 8 27 27 7 28 28 10 29 29 9 30 30 13 15 15 14 16 16 17 31 31 18 32 32 19 33 33 20 34 34 21 35 35 22 36 36 21 37 37 22 38 38 19 39 39 20 40 40 117.7684 117.7661 118.9794 121.0892 119.9251 121.1217 118.9468 119.9256 105.5558 108.4741 108.1887 111.3691 112.357 110.6479 105.5845 108.4798 108.1783 111.3696 112.3307 110.6516 119.9601 120.4787 119.5612 120.1132 119.4675 120.4164 120.1134 119.461 120.4226 119.9591 120.4751 119.5658 125.6397 112.381 121.9791 125.64 112.38 121.9799 118.1457 122.0068 119.8475 118.1453 122.007 119.8477 118.4489 119.5554 121.9955 118.4484 119.557 121.9944 120.886 119.1975 119.9166 120.8859 119.1978 119.9163 120.5928 119.7177 119.6895 120.5928 119.7172 119.69 119.9475 120.2343 119.8182 119.9477 120.2338 119.8185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 5 5 12 12 12 6 6 7 7 7 9 9 9 5 5 9 9 5 5 7 7 8 8 8 10 10 10 6 6 10 10 6 6 8 8 3 3 27 27 3 3 29 29 1 1 15 15 1 1 13 13 2 2 16 16 2 2 14 14 11 11 31 31 12 12 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 11 11 6 6 6 12 12 5 5 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 6 6 8 8 8 8 10 10 10 10 8 8 8 8 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 3 23 24 13 15 4 25 26 14 16 1 23 24 1 23 24 8 27 8 27 10 29 10 29 2 25 26 2 25 26 7 28 7 28 9 30 9 30 4 28 4 28 4 30 4 30 17 31 17 31 19 33 19 33 18 32 18 32 20 34 20 34 21 35 21 35 22 36 22 36 21 37 21 37 22 38 22 38 19 39 19 39 20 40 20 40 17 39 17 39 18 40 18 40 179.0129 59.5551 -60.5183 -0.8302 179.294 178.9439 59.4671 -60.6079 -0.811 179.3093 161.2309 -81.2446 43.5307 -19.6782 97.8463 -137.3784 178.6844 -1.3271 -0.4173 179.5712 -179.1881 1.4386 -0.1057 -179.479 -18.9916 98.5567 -136.6828 161.8948 -80.5569 44.2036 -179.2141 1.3991 -0.1092 -179.496 178.7106 -1.3003 -0.4138 179.5753 0.5239 179.9048 -179.4647 -0.0838 0.5204 -179.4688 179.8877 -0.1016 -179.8192 0.1952 0.0454 -179.9401 179.8338 -0.316 -0.0473 179.8029 -179.8201 0.1958 0.0488 -179.9354 179.8344 -0.3121 -0.0503 179.8032 -0.001 -179.9979 179.9849 -0.012 -0.0027 -179.9989 179.9817 -0.0145 0.0044 179.9764 -179.8419 0.1301 0.0056 179.9778 -179.8441 0.1281 -0.0404 179.9996 179.9564 -0.0036 -0.0405 179.9991 179.9557 -0.0047 0.0385 179.9987 -179.9335 0.0268 0.0389 179.9995 -179.9334 0.0272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 240 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 10683 LenP2D= 33683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.09D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00543 0.00714 0.00744 0.00890 0.01480 0.01537 0.01564 0.01988 0.02004 0.02009 0.02026 0.02027 0.02055 0.02072 0.02074 0.02079 0.02087 0.02088 0.02088 0.02088 0.02090 0.02103 0.02103 0.02106 0.02112 0.02114 0.02115 0.02116 0.02122 0.02127 0.02128 0.02156 0.02156 0.06364 0.06388 0.07004 0.07336 0.11278 0.11629 0.13846 0.13972 0.15525 0.15918 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16017 0.16021 0.16156 0.21748 0.22000 0.22000 0.22002 0.22031 0.22055 0.22868 0.22966 0.23488 0.23516 0.24496 0.24868 0.24997 0.25000 0.25000 0.26811 0.31726 0.31965 0.32085 0.32940 0.32984 0.33052 0.33743 0.34257 0.34498 0.34792 0.34794 0.34796 0.34800 0.34978 0.34980 0.35117 0.35200 0.35211 0.35219 0.35607 0.35617 0.36244 0.36884 0.40244 0.41092 0.41576 0.41660 0.41736 0.41897 0.43996 0.44674 0.45141 0.45370 0.45647 0.45667 0.45696 0.45986 0.46187 0.46789 0.46862 0.49542 0.49852 0.52619 RFO step: Lambda=-2.43064691D-08. 1 2 0.00112850 0.00000051 0.00000023 0.00000002 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 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 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 2.77451 2.65649 2.77419 2.65648 2.86820 2.67623 2.67358 2.86837 2.67341 2.67639 2.10138 2.09766 2.10135 2.09773 2.66684 2.07435 2.06571 2.66668 2.06577 2.07437 2.67870 2.67844 2.67868 2.67842 2.67409 2.06720 2.67409 2.06718 2.66120 2.06825 2.66120 2.06825 2.66739 2.07109 2.66738 2.07108 2.67840 2.07064 2.67840 2.07064 2.06908 2.06908 2.05273 2.05283 2.08317 2.12493 2.07485 2.12532 2.08275 2.07489 1.90039 1.90318 1.91871 1.92852 1.92802 1.88491 1.90060 1.90351 1.91854 1.92836 1.92789 1.88483 2.10983 2.09182 2.08154 2.09842 2.07782 2.10675 2.09846 2.07786 2.10666 2.10979 2.09184 2.08154 2.17294 2.01002 2.10023 2.17294 2.01001 2.10024 2.08039 2.11806 2.08473 2.08039 2.11809 2.08470 2.08974 2.07175 2.12169 2.08974 2.07177 2.12167 2.11009 2.07882 2.09428 2.11009 2.07882 2.09428 2.10390 2.08373 2.09555 2.10390 2.08374 2.09555 2.08202 2.10054 2.10062 2.08202 2.10055 2.10062 3.10560 1.00011 -1.06324 0.01747 -3.12704 3.10691 1.00131 -1.06206 0.01648 -3.12792 2.83250 -1.36086 0.72386 -0.33290 1.75692 -2.44154 3.10463 -0.04098 -0.01385 3.12373 -3.11478 0.04816 0.00312 -3.11713 -0.32196 1.76830 -2.43044 2.84257 -1.35035 0.73409 -3.11569 0.04701 0.00307 -3.11742 3.10552 -0.04003 -0.01380 3.12383 0.01079 3.13093 -3.12681 -0.00667 0.01075 -3.12690 3.13063 -0.00702 3.14079 0.00184 0.00226 -3.13669 -3.14074 -0.00100 -0.00194 3.13780 3.14083 0.00178 0.00219 -3.13687 -3.14077 -0.00100 -0.00186 3.13791 -0.00084 3.14154 3.13816 -0.00264 -0.00082 3.14155 3.13828 -0.00254 0.00016 3.14140 -3.13952 0.00171 0.00015 3.14139 -3.13957 0.00167 -0.00090 -3.14127 3.13989 -0.00048 -0.00087 -3.14127 3.13995 -0.00046 0.00124 -3.14157 -3.13998 0.00039 0.00121 -3.14157 -3.14004 0.00037 0.00002 -0.00005 0.00002 -0.00005 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00001 -0.00010 0.00005 0.00001 -0.00003 0.00005 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00003 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00006 -0.00001 0.00006 0.00003 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00001 -0.00003 0.00001 0.00004 0.00001 0.00004 0.00001 0.00001 0.00001 0.00005 0.00005 -0.00007 0.00005 0.00002 0.00005 -0.00007 0.00002 -0.00002 -0.00003 -0.00004 0.00001 -0.00005 0.00013 -0.00002 -0.00003 -0.00004 0.00001 -0.00005 0.00013 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 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0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00005 -0.00002 0.00005 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00004 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00005 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00004 -0.00005 0.00002 0.00003 -0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00005 -0.00007 0.00001 0.00005 -0.00007 0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00005 -0.00003 -0.00036 -0.00037 -0.00038 0.00036 0.00035 -0.00035 -0.00035 -0.00037 0.00034 0.00034 0.00019 0.00020 0.00019 0.00041 0.00041 0.00041 0.00003 0.00010 -0.00018 -0.00011 -0.00006 -0.00009 0.00015 0.00013 0.00022 0.00022 0.00022 0.00002 0.00001 0.00002 -0.00005 -0.00007 0.00015 0.00013 0.00002 0.00009 -0.00018 -0.00011 0.00003 0.00005 -0.00004 -0.00002 0.00003 -0.00004 0.00005 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00003 0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00005 -0.00012 0.00006 -0.00012 0.00004 0.00001 -0.00004 0.00003 -0.00004 0.00001 -0.00004 -0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00006 -0.00002 0.00006 0.00002 0.00001 0.00002 0.00001 -0.00006 0.00000 -0.00006 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00000 0.00001 0.00005 0.00005 -0.00008 0.00005 0.00003 0.00004 -0.00007 0.00003 -0.00006 -0.00002 -0.00001 0.00003 -0.00006 0.00012 -0.00007 -0.00002 -0.00001 0.00003 -0.00005 0.00012 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00004 0.00001 0.00002 -0.00004 0.00001 0.00001 -0.00008 0.00007 0.00001 -0.00009 0.00007 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00006 -0.00006 0.00000 0.00006 -0.00006 0.00001 0.00004 -0.00004 0.00001 0.00004 -0.00004 -0.00067 -0.00066 -0.00078 0.00081 0.00074 -0.00065 -0.00063 -0.00076 0.00076 0.00070 0.00036 0.00032 0.00045 0.00051 0.00047 0.00060 0.00007 0.00011 -0.00008 -0.00004 -0.00008 -0.00011 0.00007 0.00004 0.00023 0.00018 0.00032 0.00010 0.00005 0.00019 -0.00006 -0.00008 0.00007 0.00005 0.00005 0.00009 -0.00008 -0.00004 0.00001 0.00003 -0.00003 -0.00001 0.00001 -0.00003 0.00004 0.00000 -0.00007 -0.00005 0.00000 0.00002 0.00008 0.00009 0.00002 0.00002 -0.00007 -0.00004 0.00000 0.00002 0.00007 0.00008 0.00001 0.00002 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 0.00000 -0.00004 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 2.77456 2.65636 2.77425 2.65636 2.86824 2.67625 2.67353 2.86840 2.67337 2.67639 2.10134 2.09763 2.10132 2.09770 2.66685 2.07435 2.06571 2.66669 2.06577 2.07437 2.67867 2.67850 2.67866 2.67848 2.67411 2.06721 2.67411 2.06719 2.66114 2.06826 2.66114 2.06825 2.66736 2.07108 2.66735 2.07108 2.67843 2.07065 2.67842 2.07064 2.06909 2.06909 2.05278 2.05288 2.08309 2.12498 2.07488 2.12536 2.08268 2.07492 1.90033 1.90317 1.91869 1.92856 1.92796 1.88502 1.90052 1.90349 1.91853 1.92839 1.92784 1.88495 2.10981 2.09184 2.08153 2.09841 2.07785 2.10674 2.09844 2.07789 2.10665 2.10977 2.09186 2.08154 2.17296 2.01003 2.10020 2.17296 2.01002 2.10021 2.08042 2.11802 2.08474 2.08041 2.11806 2.08471 2.08975 2.07167 2.12176 2.08975 2.07169 2.12174 2.11007 2.07883 2.09428 2.11007 2.07882 2.09429 2.10390 2.08380 2.09548 2.10390 2.08380 2.09549 2.08203 2.10058 2.10058 2.08202 2.10058 2.10058 3.10493 0.99945 -1.06403 0.01828 -3.12630 3.10626 1.00067 -1.06282 0.01724 -3.12722 2.83285 -1.36054 0.72430 -0.33239 1.75739 -2.44094 3.10470 -0.04087 -0.01393 3.12370 -3.11486 0.04805 0.00319 -3.11709 -0.32172 1.76848 -2.43012 2.84267 -1.35030 0.73428 -3.11575 0.04693 0.00314 -3.11737 3.10557 -0.03994 -0.01388 3.12379 0.01080 3.13096 -3.12684 -0.00669 0.01076 -3.12694 3.13067 -0.00702 3.14072 0.00179 0.00226 -3.13667 -3.14066 -0.00092 -0.00192 3.13782 3.14077 0.00174 0.00219 -3.13684 -3.14070 -0.00092 -0.00185 3.13793 -0.00085 3.14154 3.13812 -0.00266 -0.00083 3.14155 3.13824 -0.00256 0.00015 3.14140 -3.13953 0.00171 0.00014 3.14140 -3.13959 0.00167 -0.00088 -3.14127 3.13990 -0.00049 -0.00085 -3.14127 3.13995 -0.00048 0.00124 -3.14156 -3.14001 0.00038 0.00120 -3.14156 -3.14006 0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.005520 0.001129 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.354138e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 5 11 6 12 5 7 9 6 8 10 23 24 25 26 8 27 28 10 29 30 13 15 14 16 17 31 18 32 19 33 20 34 21 35 22 36 21 37 22 38 39 40 1.4682 1.4058 1.468 1.4057 1.5178 1.4162 1.4148 1.5179 1.4147 1.4163 1.112 1.11 1.112 1.1101 1.4112 1.0977 1.0931 1.4111 1.0932 1.0977 1.4175 1.4174 1.4175 1.4174 1.4151 1.0939 1.4151 1.0939 1.4082 1.0945 1.4082 1.0945 1.4115 1.096 1.4115 1.096 1.4173 1.0957 1.4173 1.0957 1.0949 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 5 5 7 6 6 8 1 1 1 3 3 23 2 2 2 4 4 25 3 3 8 4 4 7 3 3 10 4 4 9 1 1 13 2 2 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 11 12 7 9 9 8 10 10 3 23 24 23 24 24 4 25 26 25 26 26 8 27 27 7 28 28 10 29 29 9 30 30 13 15 15 14 16 16 17 31 31 18 32 32 19 33 33 20 34 34 21 35 35 22 36 36 21 37 37 22 38 38 19 39 39 20 40 40 117.6127 117.6183 119.3568 121.7494 118.8801 121.7719 119.333 118.8823 108.8844 109.0443 109.9338 110.4963 110.4675 107.9972 108.8962 109.0634 109.9242 110.4866 110.46 107.993 120.8841 119.8523 119.2632 120.2308 119.0504 120.7076 120.2329 119.0529 120.7028 120.8821 119.8538 119.2637 124.5001 115.1655 120.3342 124.5001 115.165 120.3348 119.1978 121.3558 119.4463 119.1975 121.3577 119.4447 119.7333 118.7027 121.5639 119.7332 118.7039 121.5628 120.899 119.1078 119.9932 120.899 119.1075 119.9935 120.5447 119.3892 120.0661 120.5445 119.3893 120.0662 119.2909 120.3523 120.3567 119.2908 120.3524 120.3567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 5 5 12 12 12 6 6 7 7 7 9 9 9 5 5 9 9 5 5 7 7 8 8 8 10 10 10 6 6 10 10 6 6 8 8 3 3 27 27 3 3 29 29 1 1 15 15 1 1 13 13 2 2 16 16 2 2 14 14 11 11 31 31 12 12 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 5 5 11 11 6 6 6 12 12 5 5 5 5 5 5 7 7 7 7 9 9 9 9 6 6 6 6 6 6 8 8 8 8 10 10 10 10 8 8 8 8 10 10 10 10 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 3 23 24 13 15 4 25 26 14 16 1 23 24 1 23 24 8 27 8 27 10 29 10 29 2 25 26 2 25 26 7 28 7 28 9 30 9 30 4 28 4 28 4 30 4 30 17 31 17 31 19 33 19 33 18 32 18 32 20 34 20 34 21 35 21 35 22 36 22 36 21 37 21 37 22 38 22 38 19 39 19 39 20 40 20 40 17 39 17 39 18 40 18 177.9377 57.3022 -60.9192 1.0011 -179.1661 178.0129 57.3706 -60.8516 0.9441 -179.2169 162.2901 -77.9716 41.4741 -19.074 100.6643 -139.89 177.882 -2.348 -0.7933 178.9767 -178.4637 2.7596 0.1785 -178.5982 -18.4468 101.3164 -139.254 162.8674 -77.3694 42.0602 -178.5156 2.6936 0.1759 -178.6148 177.9333 -2.2938 -0.7907 178.9822 0.6185 179.389 -179.1529 -0.3824 0.6158 -179.1584 179.3721 -0.4021 179.9543 0.1057 0.1296 -179.719 -179.9512 -0.0575 -0.1109 179.7829 179.9565 0.102 0.1253 -179.7292 -179.9529 -0.0571 -0.1066 179.7892 -0.048 179.9971 179.8035 -0.1513 -0.0469 179.9973 179.8105 -0.1453 0.0094 179.9887 -179.8812 0.0981 0.0084 179.9886 -179.8843 0.0958 -0.0517 -179.9817 179.9027 -0.0272 -0.0497 -179.9817 179.9057 -0.0263 0.0713 -179.9988 -179.9079 0.0221 0.0692 -179.9988 -179.9108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 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10.783007 5.860464 8.278546 6.982041 9.399660 8.276524 13.092409 3.434108 13.610461 3.927426 14.053235 2.167552 15.010334 3.436366 15.404518 1.095736 15.860223 2.183037 11.186372 10.834734 6.066349 6.110902 8.522573 6.132474 10.391712 8.538878 13.032442 5.021217 13.794103 2.518947 15.499263 4.346451 16.174080 0.000000 5.328617 12.661898 7.627770 10.380284 6.215916 11.858348 8.731170 10.040666 8.064787 9.464058 3.926448 14.052707 3.450447 14.747220 3.445573 14.867577 2.180170 16.160088 2.185471 16.263479 1.094912 16.879512 6.144512 6.200129 12.251730 12.111949 8.687906 10.909767 7.440958 9.943458 4.343850 14.286777 4.362712 14.458974 2.512674 16.758097 2.519663 16.936108 0.000000 12.661545 5.328603 10.380623 7.627943 11.858749 6.215894 9.464299 8.064834 10.041025 8.731568 14.052515 3.926436 14.747670 3.450446 14.866850 3.445570 16.160549 2.180168 16.262872 2.185468 16.879469 1.094911 12.252854 12.112568 6.145630 6.199194 9.943660 7.440841 10.910204 8.688398 14.287661 4.343828 14.457726 4.362698 16.758971 2.512676 16.935148 2.519660 17.972986 0.000000 1.6162003 0.0676596 0.0654632 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= 234 234 234 234 234 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 10527 LenP2D= 33153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.75D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 232 232 232 233 233 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -921.799227817929 -921.910874042451 -0.111646224522 -922.084225783206 -0.173351740755 -922.095334652141 -0.011108868935 -922.117028325067 -0.021693672926 -922.117837309966 -0.000808984899 -922.117854766157 -0.000017456191 -922.117872975152 -0.000018208995 -922.117885699794 -0.000012724642 -922.117892078579 -0.000006378785 -922.117891143758 0.000000934821 -922.117892332219 -0.000001188461 -922.117892355012 -0.000000022792 -922.117892355215 -0.000000000203 -922.117892355233 -0.000000000018 -922.117892355228 0.000000000005 -922.117892355 16 9.183526163106e+02 -5.158590056109e+03 1.812006374232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 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. 2.26746986e-03 3.81577172e-01 1.44892995e-03 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 8 8 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 0.010088098 0.001421498 -0.001333760 -0.010115931 0.001443907 0.001395259 -0.005693650 0.000714721 -0.008801643 0.005678232 0.000706692 0.008756651 -0.002770862 -0.003131857 0.008381854 0.002838523 -0.003138959 -0.008439860 -0.000944675 0.000411391 -0.001671685 0.007907127 0.001101626 -0.009188357 -0.007872263 0.001203855 0.009144136 0.000914713 0.000406036 0.001662496 0.002038867 -0.003926775 0.012573657 -0.002037980 -0.003891265 -0.012588689 0.000932710 0.001121407 -0.003230224 -0.000937815 0.001108295 0.003233785 -0.001617506 0.000624159 -0.002192024 0.001624437 0.000618027 0.002202442 -0.005912923 0.002728985 -0.008675738 0.005910255 0.002689012 0.008688924 -0.006758149 -0.003754080 0.009425445 0.006756498 -0.003708864 -0.009445638 -0.010444053 -0.001073865 0.001303282 0.010447509 -0.001060398 -0.001298397 -0.000505448 0.001598529 -0.004278017 0.002050939 0.002162066 -0.004772990 0.000465435 0.001567255 0.004291242 -0.002011235 0.002149649 0.004786296 -0.002099989 -0.000230613 -0.005322120 0.000212617 -0.000562447 0.001076457 -0.000232221 -0.000571723 -0.001026535 0.002094409 -0.000201731 0.005341130 0.003673815 0.002204008 -0.005762881 -0.003678076 0.002169791 0.005772286 0.003724849 -0.000816996 0.002789180 -0.003722877 -0.000803968 -0.002798498 -0.002319015 0.001000565 -0.003147393 0.002315374 0.000984786 0.003152935 -0.001783155 -0.001314381 0.003333960 0.001785652 -0.001295918 -0.003338009 -0.005862518 -0.000326997 -0.000079205 0.005860282 -0.000325425 0.000080250 0.012588689 0.004582221 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -922.127378998923 -922.127388421197 -0.000009422273 -922.127388439321 -0.000000018124 -922.127388443684 -0.000000004363 -922.127388449326 -0.000000005643 -922.127388449387 -0.000000000061 -922.127388449400 -0.000000000013 -922.127388449 7 9.173655277631e+02 -5.110641536917e+03 1.788576393902e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 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 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 -18.793972 -18.793898 -9.965927 -9.965867 -9.963172 -9.963105 -9.919770 -9.919717 -9.909620 -9.909582 -9.908674 -9.908655 -9.908204 -9.908167 -9.907977 -9.907934 -9.904426 -9.904395 -9.903550 -9.903505 -9.901728 -9.901690 -0.971258 -0.971126 -0.787470 -0.774902 -0.771604 -0.725336 -0.689252 -0.678694 -0.677583 -0.677261 -0.665406 -0.642590 -0.605223 -0.560663 -0.555293 -0.549118 -0.534732 -0.534382 -0.513965 -0.488208 -0.480082 -0.459960 -0.441050 -0.434307 -0.427517 -0.424610 -0.422924 -0.409808 -0.407420 -0.395926 -0.391571 -0.388093 -0.377314 -0.376338 -0.371700 -0.366843 -0.343989 -0.339446 -0.327990 -0.323126 -0.319002 -0.315067 -0.313363 -0.307334 -0.303821 -0.282525 -0.280718 -0.280307 -0.276250 -0.228201 -0.227821 -0.227793 -0.216752 -0.195179 -0.194577 -0.044894 -0.039650 -0.038978 -0.034698 -0.026722 -0.025927 0.047293 0.052236 0.083953 0.084149 0.090098 0.094301 0.098939 0.102598 0.102634 0.105980 0.132301 0.132635 0.136946 0.141076 0.142673 0.145239 0.151061 0.154157 0.157522 0.164990 0.165539 0.178701 0.179636 0.190640 0.198788 0.199860 0.203269 0.208924 0.211057 0.222170 0.228299 0.241968 0.245993 0.247558 0.250593 0.253349 0.269123 0.274893 0.276272 0.284509 0.285200 0.286626 0.292169 0.313041 0.313936 0.330188 0.333884 0.334271 0.335291 0.338570 0.344820 0.348760 0.355305 0.357330 0.359420 0.362913 0.368586 0.370034 0.370982 0.383252 0.384284 0.392036 0.395319 0.396352 0.399792 0.401381 0.404130 0.406378 0.412814 0.416383 0.420181 0.422824 0.425443 0.425753 0.437517 0.440189 0.442864 0.450276 0.458225 0.462375 0.469188 0.478422 0.482994 0.488733 0.501960 0.508509 0.528991 0.535675 0.582282 0.593674 0.598277 0.606596 0.619232 0.620583 0.627167 0.633384 0.639242 0.649330 0.652348 0.659969 0.666532 0.708560 0.710581 0.720358 0.753611 0.764692 0.817133 0.834844 0.856312 0.863779 0.871248 0.897905 0.898723 0.906713 0.917183 0.917973 0.935532 0.937774 0.943665 0.962166 0.977851 0.986476 0.989470 1.011118 1.037905 1.040593 1.049713 1.056868 1.057154 1.085585 1.104380 1.120734 1.127905 1.154152 1.160641 1.176143 1.176580 1.201715 1.231004 1.285921 1.292181 1.299683 1.301844 1.324557 1.368343 1.429273 1.469981 1.491014 1.497039 1.807306 1.812402 22.274454 22.282647 22.364128 22.518104 22.528145 22.528944 22.552430 22.552624 22.571046 22.579551 22.625805 22.629377 22.640546 22.666194 22.673435 22.674514 22.728668 22.769318 22.769860 22.792134 41.564625 41.565841 29.115993 29.115993 15.957167 15.957168 15.957704 15.957792 15.954264 15.954964 15.956034 15.956036 15.954028 15.955285 15.956149 15.956154 15.955148 15.955145 15.954282 15.954487 15.954720 15.954722 15.956240 15.956240 2.522875 2.523597 1.500277 1.534620 1.545036 1.606165 1.646751 1.604816 1.607487 1.629414 1.757889 1.677263 1.700577 1.470225 1.446652 1.502714 1.588893 1.595992 1.470547 1.293658 1.299188 1.201793 1.307135 1.399911 1.177237 1.152652 1.447408 1.388675 1.331289 1.311939 1.346523 1.425954 1.258716 1.192808 1.237995 1.495327 1.111960 1.097186 1.615516 1.456391 1.493577 1.051863 1.526877 1.490456 1.411954 1.958696 1.912149 1.554339 1.497841 1.129284 1.132365 1.136580 1.227391 1.664983 1.667645 1.374594 1.367740 1.373357 1.453692 1.581461 1.594425 2.025333 2.078348 1.260294 1.442166 1.349377 1.257594 1.462484 1.742034 1.744207 1.281785 1.164305 1.160725 1.185632 1.165445 1.204163 1.244335 1.225311 1.349046 1.309023 1.515737 1.847050 1.942082 1.716432 1.496131 1.551863 1.625526 1.778852 1.290709 1.023478 1.061254 1.357437 1.200566 1.060222 1.315972 1.144352 1.104924 1.558356 1.542620 1.290878 1.282418 1.437091 1.360984 1.297226 1.290328 1.693571 2.118951 1.337971 1.426810 1.432276 1.405426 1.744439 1.404681 1.719223 2.067229 1.359122 1.719864 1.774256 1.748048 1.310620 1.423533 1.421724 1.559781 1.775729 1.856874 1.817021 1.766979 1.706409 2.087885 2.132462 1.675311 1.578008 2.034214 1.834645 1.768309 2.381097 2.363715 2.170735 1.534393 1.919831 1.714578 1.800238 1.831462 1.530036 1.990207 1.606793 2.237933 2.457026 1.491965 2.203517 2.210140 2.290612 2.442151 3.348449 3.024024 2.562261 2.495050 2.799089 2.092698 1.886370 2.107651 1.866791 2.972891 3.008100 2.203267 2.405889 2.268562 2.627484 2.759968 2.510834 2.636767 2.855428 2.893519 2.868197 2.921352 2.884064 2.933292 2.943345 2.919752 2.899594 2.847489 2.946137 3.024335 2.978425 2.922154 2.967358 3.054488 2.909222 2.970941 3.040087 2.570014 2.757293 2.670208 2.601521 2.902853 2.849507 2.544326 2.536750 2.601833 2.759426 2.714810 2.734691 2.846486 2.731680 2.726555 2.765910 3.108006 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2S 40 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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0.51208 0.23961 0.51616 0.26030 0.51616 0.26029 0.51592 0.25688 0.51592 0.25687 0.51570 0.25613 0.51570 0.25612 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 O O 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 -0.293578 -0.293807 0.399571 0.398229 -0.413731 -0.413054 -0.389739 -0.400523 -0.400002 -0.388522 0.389610 0.389960 -0.346494 -0.346562 -0.384443 -0.384531 -0.226511 -0.226493 -0.197289 -0.197264 -0.255916 -0.255907 0.223278 0.223068 0.223302 0.223082 0.226974 0.269027 0.268721 0.226881 0.249072 0.249060 0.248345 0.248314 0.223542 0.223555 0.227202 0.227212 0.228175 0.228188 0.00000 2.50783372e-03 3.81269531e-01 1.41328929e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0064 0.9691 0.0036 0.9691 -114.0698 -136.7769 -113.6395 -0.0407 7.5102 -0.0091 7.4256 -15.2815 7.8559 -0.0407 7.5102 -0.0091 0.2297 -22.9322 0.0038 -0.1689 -5.4377 0.0508 0.1707 -12.7369 0.0578 36.5877 -17760.6507 -251.6371 -901.2305 -1.4622 469.1513 -0.2287 0.1904 454.2017 0.2577 -3691.8065 -3127.4090 -213.3934 -1.4226 188.4545 0.0886 0 -922.1273884 8.428E-9 1.865E-5 5.5207828,-11.3614275,5.8406447,-0.030263,5.5836411,-0.0067463 C01 [X(C20H18O2)] 0.0025078 0.3812695 0.0014133 @ -0.000051346 -0.000021717 0.000012512 0.000052164 -0.000022438 -0.000015610 0.000014012 0.000002984 0.000038851 -0.000013260 0.000001729 -0.000035445 0.000000271 0.000028320 -0.000054645 -0.000002824 0.000028073 0.000057697 -0.000006070 -0.000000625 -0.000007457 0.000009241 -0.000003041 0.000016429 -0.000010635 -0.000005258 -0.000017388 0.000007869 -0.000002152 0.000006385 0.000065107 0.000016785 -0.000017466 -0.000065487 0.000016389 0.000017929 -0.000004741 -0.000008850 0.000013947 0.000004938 -0.000008483 -0.000013998 -0.000057041 -0.000000830 0.000007440 0.000057275 -0.000000974 -0.000007484 -0.000010432 -0.000002018 0.000003363 0.000010417 -0.000002057 -0.000003352 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AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,7,9,8,10,5,6,3,4,11,12,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:40OOC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s4s7;s3;s4s9;s1;s2;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000259647 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,7,9,8,10,5,6,3,4,11,12,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:40OOC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s4s7;s3;s4s9;s1;s2;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3096.inp" -scrdir="/scratch/" chk=000259647-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 000259647 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 16 16 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000127 0.000030 0.098325 0.027414 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.990518e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1482.5722283062 256 600 256 77 77 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 40 40 40 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 0 272.21279999999985 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,7,9,8,10,5,6,3,4,11,12,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:40OOC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s4s7;s3;s4s9;s1;s2;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.374784 0.000000 2.429365 5.062958 0.000000 5.062751 2.429477 2.850497 0.000000 1.468207 6.534273 1.517789 4.367624 0.000000 6.534059 1.468035 4.367721 1.517875 5.884617 0.000000 3.733867 4.178026 1.416201 2.450180 2.533155 3.853596 0.000000 4.872765 2.775626 2.459466 1.414710 3.839325 2.562553 1.411233 0.000000 2.777020 4.873774 1.414796 2.459436 2.562272 3.839174 2.437765 2.824093 0.000000 4.178776 3.735208 2.450205 1.416282 3.853324 2.532993 2.809404 2.437788 1.411146 0.000000 1.405753 8.751531 3.742556 6.456145 2.458660 7.934583 4.950853 6.184473 4.166955 5.572132 0.000000 8.751386 1.405750 6.456409 3.742708 7.934867 2.458582 5.571891 4.166385 6.185154 4.951710 10.136080 0.000000 2.498557 9.420628 4.390192 7.231262 2.892272 8.743810 5.358740 6.714609 5.138565 6.537021 1.417506 10.823037 0.000000 9.420281 2.498545 7.231497 4.390353 8.743999 2.892292 6.537582 5.139096 6.714452 5.358561 10.822677 1.417497 11.619343 0.000000 2.383191 9.642605 4.804551 7.299536 3.729114 8.708525 6.111755 7.235618 4.892058 6.234642 1.417368 10.992936 2.459196 11.566246 0.000000 9.642549 2.383175 7.299841 4.804679 8.708934 3.728989 6.233805 4.890701 7.236885 6.113247 10.993188 1.417359 11.566984 2.459187 11.931427 0.000000 3.763465 10.832844 5.798071 8.631866 4.306279 10.141088 6.767988 8.128733 6.478908 7.886941 2.443105 12.235322 1.415067 13.021874 2.823670 12.975099 0.000000 10.832440 3.763452 8.632142 5.798243 10.141346 4.306299 7.887571 6.479479 8.128585 6.767816 12.234931 2.443094 13.021958 1.415067 12.974224 2.823662 14.426826 0.000000 3.686373 11.019842 6.111775 8.683936 4.900858 10.105814 7.370247 8.556487 6.282554 7.635476 2.443762 12.379397 2.831708 12.969399 1.408245 13.293273 2.441075 14.378476 0.000000 11.019693 3.686360 8.684270 6.111923 10.106260 4.900771 7.634970 6.281663 8.557534 7.371448 12.379546 2.443753 12.970136 2.831703 13.293058 1.408245 14.379335 2.441070 14.663625 0.000000 4.234031 11.570389 6.539434 9.285827 5.142880 10.763988 7.662292 8.959247 6.974617 8.375517 2.831536 12.959947 2.458908 13.652727 2.453728 13.784243 1.411520 15.065467 1.417349 15.178243 0.000000 11.570079 4.234018 9.286149 6.539602 10.764363 5.142850 8.375667 6.974559 8.959666 7.662774 12.959796 2.831526 13.653155 2.458907 13.783620 2.453724 15.065910 1.411517 15.177739 1.417346 15.786149 0.000000 2.111312 6.985599 2.173056 4.850261 1.112000 6.331751 2.973240 4.260752 3.166586 4.396263 2.721252 8.363592 2.803169 9.154378 4.040999 9.131447 4.152492 10.540320 5.062749 10.515501 5.117854 11.165700 0.000000 2.121103 6.810059 2.171201 4.867840 1.110032 6.366920 2.728133 4.106489 3.386353 4.563970 2.760080 8.212869 2.851050 9.151369 4.080005 8.838002 4.205549 10.520703 5.110603 10.246144 5.171716 11.023182 1.797630 0.000000 6.985301 2.111397 4.850471 2.172998 6.331785 1.111988 4.399715 3.171141 4.257455 2.968435 8.362982 2.721970 9.153872 2.804015 9.130527 4.041787 10.539577 4.153495 10.514402 5.063731 11.164685 5.118928 6.617177 6.929649 0.000000 6.809442 2.120862 4.867583 2.171211 6.366581 1.110069 4.561995 3.383833 4.108123 2.730918 8.212257 2.759401 9.150880 2.850401 8.837287 4.079202 10.520188 4.204771 10.245437 5.109689 11.022565 5.170808 6.929283 6.861576 1.797603 0.000000 4.113277 4.798563 2.181327 3.439179 2.732362 4.730987 1.097699 2.170483 3.435182 3.906987 5.131959 6.145760 5.257243 7.238703 6.414822 6.601748 6.620048 8.530840 7.561880 7.996894 7.660082 8.873310 3.020316 2.556038 5.267117 5.499618 0.000000 5.852590 2.393094 3.451879 2.167530 4.714420 2.765568 2.182211 1.093127 3.917111 3.425673 7.117001 3.672758 7.527903 4.836700 8.225463 4.137168 8.931491 6.070765 9.517973 5.530073 9.841644 6.370849 5.065675 4.823035 3.347446 3.682575 2.506097 0.000000 2.396066 5.854027 2.167659 3.451865 2.765215 4.714175 3.425688 3.917140 1.093158 2.182107 3.674076 7.117955 4.835899 7.527549 4.140138 8.227344 6.069899 8.931124 5.532027 9.519522 6.371162 9.842186 3.340021 3.686560 5.060757 4.825548 4.335110 5.010094 0.000000 4.799853 4.115338 3.439227 2.181425 4.730656 2.732006 3.907001 3.435206 2.170422 1.097712 6.146312 5.133266 7.237949 5.256725 6.603342 6.417200 8.529976 6.619519 7.997960 7.563782 8.873256 7.660729 5.262042 5.502487 3.011714 2.561523 5.004538 4.335090 2.505963 0.000000 2.791984 8.985233 4.091385 6.922105 2.590716 8.434976 4.825570 6.223630 5.084268 6.423641 2.195383 10.385153 1.093913 11.264844 3.458101 11.039877 2.172795 12.647979 3.925494 12.444117 3.442674 13.197982 2.317519 2.355148 8.836645 8.953931 4.544744 6.934460 5.008149 7.245095 0.000000 8.984829 2.792001 6.922307 4.091567 8.435065 2.590839 6.424682 5.085454 6.222870 4.824621 10.384593 2.195389 11.264539 1.093907 11.038939 3.458097 12.647505 2.172772 12.443085 3.925483 13.197172 3.442655 8.836876 8.954340 2.318089 2.354894 7.246607 5.010063 6.933139 4.542732 10.991322 0.000000 2.559903 9.345278 4.799567 6.998586 4.025085 8.320949 6.167695 7.137459 4.581455 5.815771 2.167219 10.648881 3.440511 11.119489 1.094471 11.660232 3.917907 12.513027 2.189654 12.987211 3.454593 13.388811 4.479912 4.508350 8.745272 8.327881 6.637959 8.174069 3.689305 6.026036 4.351456 10.529732 0.000000 9.345397 2.559905 6.998904 4.799677 8.321429 4.024931 5.814201 4.579140 7.139320 6.169834 10.649431 2.167224 11.120523 3.440508 11.660630 1.094470 12.514292 3.917899 12.987904 2.189643 13.389906 3.454582 8.746252 8.328692 4.480530 4.507657 6.023140 3.684130 8.176865 6.641370 10.530877 4.351465 11.473966 0.000000 4.660694 11.444980 6.476206 9.325012 4.959140 10.840520 7.300940 8.695203 7.295123 8.688267 3.433055 12.847853 2.170812 13.697598 3.919629 13.512597 1.095972 15.090715 3.437031 14.918608 2.177203 15.667550 4.674177 4.726111 11.226443 11.292310 7.005532 9.416147 6.981665 9.397139 2.485989 13.376202 5.013811 12.990988 0.000000 11.444461 4.660677 9.325265 6.476374 10.840718 4.959192 8.689284 7.296171 8.694594 7.300226 12.847245 3.433040 13.697456 2.170807 13.511425 3.919619 15.090414 1.095970 14.917379 3.437026 15.666738 2.177202 11.227109 11.292751 4.675133 4.725418 9.398652 6.983384 9.415018 7.003987 13.376512 2.485952 12.989433 5.013800 15.792308 0.000000 4.550140 11.759345 6.971539 9.411446 5.860571 10.782492 8.274993 9.398293 6.983314 8.279374 3.434118 13.092100 3.927431 13.609490 2.167551 14.053280 3.436372 15.009168 1.095737 15.404276 2.183040 15.859412 6.065371 6.111840 11.185107 10.833971 8.536411 10.389640 6.135177 8.524221 5.021229 13.031182 2.518963 13.794681 4.346455 15.497676 0.000000 11.759257 4.550125 9.411800 6.971677 10.783007 5.860464 8.278546 6.982040 9.399660 8.276524 13.092409 3.434109 13.610461 3.927426 14.053235 2.167552 15.010334 3.436367 15.404517 1.095736 15.860223 2.183037 11.186372 10.834735 6.066349 6.110902 8.522573 6.132473 10.391712 8.538877 13.032442 5.021217 13.794102 2.518947 15.499263 4.346451 16.174080 0.000000 5.328617 12.661897 7.627771 10.380284 6.215916 11.858349 8.731170 10.040666 8.064787 9.464057 3.926448 14.052707 3.450447 14.747220 3.445574 14.867577 2.180170 16.160089 2.185471 16.263479 1.094911 16.879512 6.144512 6.200129 12.251730 12.111950 8.687906 10.909767 7.440958 9.943459 4.343851 14.286777 4.362711 14.458974 2.512674 16.758096 2.519663 16.936108 0.000000 12.661544 5.328602 10.380622 7.627943 11.858749 6.215894 9.464299 8.064833 10.041024 8.731568 14.052515 3.926436 14.747669 3.450445 14.866849 3.445569 16.160549 2.180167 16.262871 2.185468 16.879469 1.094910 12.252854 12.112568 6.145630 6.199193 9.943659 7.440840 10.910204 8.688398 14.287660 4.343827 14.457726 4.362697 16.758971 2.512676 16.935147 2.519660 17.972986 0.000000 C20H18O2 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 0 272.21279999999985 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,7,9,8,10,5,6,3,4,11,12,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:40OOC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1s3;s2s4;s3;s4s7;s3;s4s9;s1;s2;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6162003 0.0676596 0.0654632 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= 14196 NPrTT= 72906 LenC2= 10527 LenP2D= 33153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.75D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 232 232 233 233 233 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -921.831656486151 -921.931072605790 -0.099416119639 -922.091391839810 -0.160319234020 -922.103893131265 -0.012501291455 -922.126418713695 -0.022525582431 -922.127359739733 -0.000941026038 -922.127375700938 -0.000015961205 -922.127395441287 -0.000019740349 -922.127414552107 -0.000019110820 -922.127420725073 -0.000006172966 -922.127419777253 0.000000947820 -922.127420995692 -0.000001218439 -922.127421019807 -0.000000024114 -922.127421019967 -0.000000000160 -922.127421020011 -0.000000000045 -922.127421020020 -0.000000000008 -922.127421020 16 9.173653670028e+02 -5.110641240983e+03 1.788576224654e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218734 IEndB= 218734 NGot= 402653184 MDV= 402516883 LenX= 402516883 LenY= 402450906 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652524 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= 620000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 5.98D+02 1.03D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.59D+02 1.82D+00. 120 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 6.30D-01 9.90D-02. 120 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 2.16D-04 1.16D-03. 82 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 3.73D-08 1.47D-05. 9 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 3.10D-12 1.32D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.65D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 574 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.229 -0.274 208.990 0.084 0.000 101.183 560.319 -8.286 455.221 0.225 0.025 161.782 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3561.600S 2018-02-20T20:45:00.000+01:00 -18.79397 -18.79389 -9.96593 -9.96587 -9.96317 -9.96310 -9.91978 -9.91972 -9.90962 -9.90958 -9.90868 -9.90866 -9.90821 -9.90817 -9.90798 -9.90794 -9.90443 -9.90440 -9.90355 -9.90351 -9.90173 -9.90169 -0.97126 -0.97112 -0.78748 -0.77490 -0.77161 -0.72534 -0.68925 -0.67869 -0.67758 -0.67726 -0.66541 -0.64259 -0.60522 -0.56067 -0.55529 -0.54912 -0.53473 -0.53438 -0.51397 -0.48821 -0.48008 -0.45997 -0.44105 -0.43431 -0.42752 -0.42461 -0.42292 -0.40981 -0.40742 -0.39593 -0.39157 -0.38810 -0.37731 -0.37634 -0.37170 -0.36684 -0.34399 -0.33945 -0.32799 -0.32313 -0.31900 -0.31507 -0.31336 -0.30734 -0.30382 -0.28252 -0.28072 -0.28031 -0.27625 -0.22820 -0.22782 -0.22779 -0.21675 -0.19518 -0.19458 -0.04490 -0.03965 -0.03898 -0.03470 -0.02672 -0.02593 0.04730 0.05224 0.08394 0.08415 0.09010 0.09430 0.09894 0.10260 0.10263 0.10597 0.13230 0.13263 0.13695 0.14108 0.14267 0.14524 0.15106 0.15416 0.15752 0.16499 0.16554 0.17870 0.17964 0.19064 0.19879 0.19986 0.20326 0.20893 0.21106 0.22217 0.22830 0.24197 0.24600 0.24756 0.25059 0.25336 0.26913 0.27489 0.27626 0.28451 0.28520 0.28663 0.29217 0.31301 0.31394 0.33018 0.33388 0.33427 0.33528 0.33857 0.34481 0.34876 0.35530 0.35733 0.35941 0.36290 0.36858 0.37003 0.37098 0.38323 0.38427 0.39202 0.39532 0.39633 0.39977 0.40138 0.40414 0.40634 0.41281 0.41638 0.42018 0.42282 0.42542 0.42572 0.43751 0.44019 0.44287 0.45025 0.45819 0.46237 0.46919 0.47842 0.48299 0.48873 0.50196 0.50850 0.52899 0.53568 0.58228 0.59367 0.59828 0.60659 0.61923 0.62058 0.62717 0.63338 0.63924 0.64934 0.65236 0.65996 0.66655 0.70856 0.71058 0.72036 0.75361 0.76471 0.81715 0.83485 0.85632 0.86378 0.87125 0.89791 0.89872 0.90672 0.91718 0.91797 0.93553 0.93777 0.94367 0.96217 0.97786 0.98648 0.98948 1.01113 1.03791 1.04059 1.04972 1.05687 1.05717 1.08559 1.10439 1.12074 1.12790 1.15415 1.16065 1.17615 1.17658 1.20171 1.23098 1.28592 1.29218 1.29969 1.30184 1.32455 1.36834 1.42926 1.46998 1.49101 1.49703 1.80730 1.81240 22.27445 22.28265 22.36412 22.51810 22.52815 22.52894 22.55243 22.55262 22.57105 22.57954 22.62580 22.62937 22.64055 22.66619 22.67343 22.67451 22.72866 22.76932 22.76986 22.79213 41.56463 41.56585 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 O O 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 -0.293577 -0.293805 0.399522 0.398180 -0.413607 -0.412932 -0.389718 -0.400545 -0.400017 -0.388499 0.389577 0.389926 -0.346494 -0.346561 -0.384462 -0.384549 -0.226537 -0.226521 -0.197279 -0.197254 -0.255897 -0.255888 0.223246 0.223062 0.223270 0.223078 0.226979 0.269013 0.268705 0.226887 0.249077 0.249063 0.248352 0.248321 0.223556 0.223569 0.227197 0.227207 0.228169 0.228182 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 O O C C C C C C C C C C C C C C C C C C C C -0.293577 -0.293805 0.399522 0.398180 0.032702 0.033416 -0.162738 -0.131532 -0.131311 -0.161612 0.389577 0.389926 -0.097417 -0.097498 -0.136109 -0.136227 -0.002981 -0.002951 0.029918 0.029953 -0.027728 -0.027706 0.00000 -2.42952852e-03 1.29025164e-03 3.81363584e-01 3.62228742e+02 -2.74304082e-01 2.08990205e+02 8.43180315e-02 1.61025802e-05 1.01183349e+02 -4.9552 -0.0006 -0.0004 0.0008 5.2232 5.7423 10.3669 16.0752 18.7296 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3039 13.7382 18.7136 32.2800 48.5416 68.1579 94.7592 105.9822 139.1637 162.1725 194.9828 224.9347 231.9553 283.3243 306.4368 319.5667 402.4946 411.5573 411.9353 450.3630 465.8378 495.3926 502.4537 502.5964 505.2997 572.2099 609.4771 610.5654 626.2207 636.4956 691.4315 691.7252 711.9604 757.9938 758.1346 768.0954 796.9364 810.0558 810.4485 822.3892 823.8001 850.0514 856.9845 888.7387 889.1652 953.9224 960.4501 961.0237 978.0143 980.0424 982.3486 982.4425 984.6507 988.9150 994.1267 1015.8718 1018.5522 1019.0356 1023.4655 1023.7540 1083.6441 1083.6884 1120.3672 1167.2791 1167.3527 1178.4708 1178.6922 1186.6934 1207.3843 1210.6015 1212.6976 1216.3225 1227.0707 1229.5323 1302.0917 1313.5728 1315.0733 1331.4113 1363.0345 1387.4368 1390.4543 1398.0018 1412.1319 1443.4616 1443.5424 1466.1015 1466.1809 1482.9532 1483.6213 1515.1114 1588.6000 1591.7424 1592.9091 1612.1157 1612.9178 1633.4598 2932.4123 2932.5514 2988.0529 2988.3615 3115.1394 3116.8552 3128.4852 3128.5113 3137.4617 3137.4779 3155.9415 3155.9877 3164.4146 3164.4469 3173.2661 3173.3240 3173.3661 3176.1200 4.1074 3.7446 5.1403 5.4328 5.8037 5.6495 4.8177 3.2525 6.3241 2.5613 5.0002 4.5710 5.2083 5.5578 4.1563 3.5772 2.8797 2.9300 2.9325 5.1628 3.7226 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