Gaussian 09 GINC-KIMIK2024 CBGUSER 000285926 EM64L-G09RevD.01 28-Mar-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 248.19139999999987 0 1 AuxInfo=1/0/N:12,10,13,19,20,8,6,4,3,5,15,14,18,7,9,11,16,17,1,2/E:(4,5)(11,12)(17,18)(19,20)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:48OOCCCCC3CC3CC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s7;s9;s8;s9;s11;s11;s1s15;s2s14;s16s17;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15309.inp" -scrdir="/scratch/" chk=000285926.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 000285926 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 19 19 19 20 20 20 16 19 17 20 4 5 21 22 6 23 24 7 25 26 8 27 28 9 10 12 29 30 11 13 31 32 33 14 15 34 35 36 37 38 39 17 40 16 41 18 18 42 43 44 45 46 47 48 1.3753 1.4484 1.3752 1.4484 1.5338 1.5368 1.1071 1.1076 1.5346 1.1068 1.1073 1.5077 1.1106 1.1082 1.5357 1.1071 1.1075 1.3468 1.4972 1.5271 1.1077 1.1084 1.4874 1.4969 1.0998 1.0976 1.0989 1.4018 1.4021 1.0961 1.0958 1.0955 1.0993 1.0991 1.0986 1.4035 1.0821 1.4034 1.082 1.4024 1.4024 1.0852 1.0976 1.0937 1.0937 1.0937 1.0937 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 16 17 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 9 6 6 6 12 12 29 7 7 11 7 7 7 31 31 32 9 9 14 8 8 8 34 34 35 9 9 9 37 37 38 11 11 17 11 11 16 1 1 15 2 2 14 16 16 17 1 1 1 43 43 44 2 2 2 46 46 47 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 10 10 12 29 30 29 30 30 11 13 13 31 32 33 32 33 33 14 15 15 34 35 36 35 36 36 37 38 39 38 39 39 17 40 40 16 41 41 15 18 18 14 18 18 17 42 42 43 44 45 44 45 45 46 47 48 47 48 48 118.023 118.024 111.4825 110.0817 110.1935 109.7073 109.4925 105.7204 111.4285 110.0273 109.9924 109.818 109.6997 105.717 110.9068 109.8098 110.0541 110.3547 110.2821 105.2893 112.4669 109.8674 109.6103 109.7578 109.189 105.7243 122.6839 114.9836 122.3305 112.9168 109.8836 109.0459 109.7237 109.3521 105.6578 122.3096 124.4837 113.2052 112.8307 111.7022 110.6984 106.9661 106.8533 107.4977 119.4147 119.456 121.1242 111.5352 111.5517 111.2423 107.2533 107.502 107.5332 110.5401 111.3669 112.5224 107.258 107.4826 107.4306 118.4671 119.6869 121.8459 118.4653 119.6776 121.857 125.0434 112.5945 122.3619 125.0433 112.5938 122.3629 117.2185 121.3911 121.3904 101.7683 110.2831 110.2916 111.0776 111.0902 111.8945 110.2897 110.2832 101.7682 111.8934 111.0899 111.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 19 19 16 16 16 20 20 17 17 17 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 25 25 26 26 4 4 4 27 27 27 28 28 28 5 5 10 10 5 5 5 9 9 9 6 6 6 29 29 29 30 30 30 7 7 13 13 7 7 7 11 11 11 9 9 15 15 9 9 14 14 11 11 40 40 11 11 41 41 1 1 15 15 2 2 14 14 1 1 1 1 1 2 2 2 2 2 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 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 19 19 19 17 17 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 15 18 43 44 45 14 18 46 47 48 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 10 9 10 9 10 12 29 30 12 29 30 12 29 30 11 13 11 13 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 14 15 14 15 37 38 39 37 38 39 17 40 17 40 16 41 16 41 2 18 2 18 1 18 1 18 17 42 17 42 16 42 16 42 -0.4857 179.658 -179.832 -61.8864 62.2042 0.1993 -179.8764 -62.0694 62.0187 179.9681 -179.8889 -57.8354 58.2319 58.124 -179.8225 -63.7553 -58.0972 63.9563 -179.9765 -179.6093 58.1574 -57.3014 -57.4062 -179.6395 64.9017 58.1941 -64.0392 -179.498 179.2958 -58.1299 57.633 57.1215 179.6958 -64.5413 -58.6556 63.9187 179.6816 -88.841 91.6614 33.0743 -146.4232 148.9838 -30.5137 73.3315 -49.5247 -164.8958 -49.3045 -172.1607 72.4682 -164.7662 72.3776 -42.9935 -179.892 0.5902 -0.431 -179.9488 -161.139 -40.5872 79.169 19.3615 139.9133 -100.3305 -60.4651 59.4476 179.5167 62.4801 -177.6072 -57.5382 177.935 -62.1523 57.9167 92.9608 -87.8547 -87.4716 91.7128 103.1333 -137.7372 -17.0434 -76.4233 42.7062 163.4 179.0875 -1.0157 -0.0829 179.8139 -179.0181 0.8291 0.1521 179.9992 179.9454 0.0282 0.051 -179.8662 179.9854 -0.1716 0.1417 179.9847 179.9783 -0.1092 0.1176 -179.9699 -179.9709 0.1167 -0.0443 -179.9567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 288 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 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 77532 LenC2= 12850 LenP2D= 39529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.76D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00188 0.00264 0.00307 0.00329 0.00357 0.00418 0.00621 0.00879 0.00999 0.01051 0.01386 0.01573 0.01779 0.01866 0.02013 0.02046 0.02051 0.02056 0.02057 0.02064 0.02069 0.02106 0.02112 0.03073 0.03358 0.03454 0.03483 0.03640 0.04120 0.04753 0.04769 0.04789 0.04845 0.05482 0.05491 0.05558 0.06940 0.06991 0.07345 0.07375 0.08354 0.08410 0.08568 0.08611 0.09352 0.09895 0.09930 0.10587 0.10595 0.12187 0.12244 0.12352 0.12396 0.12953 0.15017 0.15941 0.15982 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16019 0.16024 0.16029 0.16055 0.16074 0.16191 0.16449 0.16941 0.21812 0.21912 0.22016 0.22055 0.22619 0.23496 0.23554 0.23688 0.24220 0.24919 0.25001 0.25016 0.25386 0.25729 0.26210 0.28079 0.28905 0.29062 0.29170 0.29607 0.30219 0.31382 0.32259 0.32564 0.32772 0.32793 0.32833 0.32859 0.32864 0.32905 0.32928 0.32949 0.32993 0.33038 0.33329 0.33738 0.33767 0.33820 0.33827 0.33944 0.33945 0.33969 0.33986 0.34167 0.34187 0.34240 0.34388 0.34389 0.34394 0.34575 0.35490 0.35752 0.35938 0.38232 0.38453 0.39474 0.41354 0.41659 0.44942 0.45200 0.45331 0.47255 0.49983 0.51391 0.59427 RFO step: Lambda=-3.59115453D-07. 1 2 3 0.00175224 0.00000124 0.00000000 0.00000069 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.65879 2.76470 2.65829 2.76528 2.92006 2.93871 2.09648 2.09545 2.92244 2.09923 2.09517 2.88866 2.09085 2.09677 2.92742 2.09855 2.09729 2.59604 2.87688 2.92122 2.09656 2.09492 2.84367 2.88241 2.08095 2.09433 2.09578 2.68151 2.68251 2.08844 2.09156 2.08941 2.09200 2.09289 2.08127 2.67972 2.06569 2.67883 2.06642 2.66634 2.66513 2.06439 2.07895 2.09350 2.09338 2.09351 2.09319 2.07897 2.05201 2.05117 1.97373 1.90898 1.91411 1.90711 1.90292 1.85309 1.96963 1.90860 1.90235 1.90551 1.91850 1.85576 1.97350 1.90066 1.88711 1.94784 1.89713 1.85275 1.99656 1.90507 1.89626 1.90421 1.90157 1.85492 2.14679 1.97917 2.15575 1.98945 1.90514 1.89885 1.90954 1.90074 1.85537 2.14146 2.15180 1.98982 1.97119 1.91717 1.94043 1.88891 1.88661 1.85513 2.09873 2.09753 2.08615 1.94922 1.93385 1.93976 1.88014 1.87679 1.88118 1.93453 1.93336 1.97047 1.85462 1.87522 1.89086 2.09112 2.07325 2.11866 2.09025 2.08268 2.10992 2.16728 2.00416 2.11175 2.16612 2.00606 2.11100 2.07602 2.10310 2.10405 1.83489 1.94514 1.94534 1.91333 1.91333 1.91041 1.94490 1.94574 1.83467 1.90971 1.91375 1.91370 -0.00552 3.13623 -3.13626 -1.06474 1.07530 0.00061 -3.13950 -1.06786 1.07140 -3.13963 3.14047 -1.01819 1.00381 1.01085 3.13538 -1.12580 -1.01476 1.10976 3.13177 -3.05724 1.05007 -0.95583 -0.92657 -3.10246 1.17483 1.09173 -1.08415 -3.09004 3.08912 -1.05531 0.96041 0.96285 3.10161 -1.16586 -1.06649 1.07227 3.08799 -1.55551 1.52970 0.59449 -2.60348 2.63199 -0.56599 1.13216 -1.00861 -3.02631 -1.00707 3.13535 1.11765 -3.02523 1.11719 -0.90051 -3.10820 0.01675 0.09547 -3.06277 -2.91176 -0.80130 1.24711 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0.00118 0.00122 0.00106 0.00012 0.00016 0.00000 -0.00067 -0.00063 -0.00069 -0.00075 -0.00070 -0.00076 -0.00072 -0.00068 -0.00074 -0.00098 -0.00162 -0.00152 -0.00216 0.00039 0.00022 0.00031 0.00094 0.00077 0.00085 -0.00007 -0.00018 0.00056 0.00045 0.00031 0.00017 -0.00033 -0.00046 0.00008 -0.00030 0.00019 -0.00019 -0.00016 -0.00018 -0.00001 -0.00003 0.00043 -0.00002 0.00044 0.00000 -0.00055 -0.00010 -0.00021 0.00024 -0.00028 0.00011 -0.00025 0.00010 -0.00003 -0.00015 0.00000 0.00000 -0.00005 -0.00001 0.00005 -0.00007 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00018 -0.00001 -0.00003 0.00002 0.00002 0.00009 0.00005 -0.00005 0.00004 0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00002 0.00003 -0.00002 0.00006 0.00006 0.00001 0.00010 0.00005 0.00000 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00003 -0.00009 0.00000 0.00013 0.00000 -0.00003 0.00001 0.00008 -0.00001 0.00004 -0.00008 -0.00001 -0.00002 0.00014 -0.00008 0.00006 -0.00011 -0.00005 0.00004 -0.00021 0.00006 0.00007 -0.00003 0.00005 0.00008 -0.00014 -0.00026 0.00034 -0.00003 -0.00011 0.00007 -0.00001 0.00009 -0.00002 0.00027 0.00006 -0.00032 0.00001 0.00009 0.00005 -0.00002 -0.00002 -0.00012 -0.00002 0.00001 -0.00002 0.00007 0.00002 0.00001 -0.00005 -0.00002 -0.00005 0.00017 -0.00019 0.00013 -0.00006 -0.00009 0.00002 0.00007 0.00008 -0.00014 0.00004 0.00006 -0.00010 0.00008 0.00005 -0.00013 0.00004 0.00010 -0.00013 0.00017 -0.00008 -0.00009 -0.00006 -0.00018 0.00002 0.00010 0.00007 0.00006 -0.00004 -0.00009 -0.00007 0.00005 0.00011 0.00003 -0.00016 -0.00012 0.00024 0.00023 0.00018 -0.00214 -0.00187 0.00176 0.00174 0.00169 -0.00116 -0.00121 -0.00122 -0.00109 -0.00114 -0.00116 -0.00117 -0.00122 -0.00124 -0.00103 -0.00093 -0.00096 -0.00110 -0.00099 -0.00103 -0.00111 -0.00100 -0.00104 -0.00039 -0.00053 -0.00037 -0.00037 -0.00052 -0.00035 -0.00029 -0.00044 -0.00027 0.00051 -0.00042 0.00043 -0.00051 0.00038 -0.00055 0.00074 0.00086 0.00089 0.00084 0.00096 0.00099 0.00073 0.00085 0.00088 0.00026 0.00115 0.00130 0.00220 0.00151 0.00156 0.00149 0.00056 0.00060 0.00054 -0.00022 -0.00021 -0.00025 -0.00038 -0.00038 -0.00042 -0.00036 -0.00036 -0.00039 0.00075 -0.00009 -0.00007 -0.00092 -0.00028 -0.00037 -0.00038 0.00055 0.00046 0.00045 -0.00022 -0.00028 0.00062 0.00056 0.00035 0.00029 -0.00049 -0.00055 0.00003 -0.00025 0.00010 -0.00019 0.00003 -0.00001 0.00010 0.00006 0.00034 -0.00005 0.00037 -0.00002 -0.00050 -0.00011 -0.00024 0.00015 2.65851 2.76481 2.65804 2.76538 2.92003 2.93857 2.09648 2.09545 2.92239 2.09922 2.09522 2.88859 2.09084 2.09681 2.92739 2.09854 2.09729 2.59622 2.87687 2.92119 2.09659 2.09494 2.84377 2.88246 2.08090 2.09438 2.09580 2.68148 2.68249 2.08847 2.09157 2.08942 2.09203 2.09287 2.08133 2.67978 2.06569 2.67893 2.06646 2.66633 2.66510 2.06443 2.07894 2.09350 2.09337 2.09350 2.09319 2.07895 2.05205 2.05120 1.97364 1.90897 1.91423 1.90710 1.90289 1.85310 1.96971 1.90859 1.90239 1.90543 1.91849 1.85574 1.97365 1.90058 1.88717 1.94772 1.89707 1.85279 1.99635 1.90513 1.89633 1.90418 1.90162 1.85500 2.14665 1.97892 2.15610 1.98942 1.90503 1.89892 1.90953 1.90083 1.85535 2.14173 2.15186 1.98950 1.97121 1.91725 1.94049 1.88889 1.88658 1.85500 2.09871 2.09754 2.08613 1.94930 1.93387 1.93977 1.88010 1.87677 1.88113 1.93469 1.93317 1.97060 1.85456 1.87513 1.89089 2.09118 2.07333 2.11852 2.09029 2.08274 2.10982 2.16735 2.00421 2.11162 2.16616 2.00616 2.11087 2.07619 2.10303 2.10396 1.83483 1.94496 1.94536 1.91342 1.91340 1.91046 1.94486 1.94565 1.83461 1.90976 1.91386 1.91373 -0.00568 3.13611 -3.13602 -1.06452 1.07548 -0.00153 -3.14138 -1.06610 1.07314 -3.13794 3.13931 -1.01940 1.00259 1.00976 3.13423 -1.12696 -1.01593 1.10854 3.13053 -3.05827 1.04914 -0.95679 -0.92767 -3.10345 1.17380 1.09063 -1.08515 -3.09109 3.08873 -1.05584 0.96004 0.96248 3.10109 -1.16621 -1.06678 1.07183 3.08772 -1.55500 1.52928 0.59492 -2.60399 2.63237 -0.56654 1.13290 -1.00775 -3.02542 -1.00623 3.13630 1.11864 -3.02450 1.11804 -0.89963 -3.10795 0.01790 0.09677 -3.06057 -2.91025 -0.79975 1.24860 0.17367 2.28417 -1.95066 -1.10847 0.98767 3.07878 1.02972 3.12586 -1.06621 3.05090 -1.13615 0.95497 1.00348 -2.18144 -2.12371 0.97455 2.15380 -2.07520 0.04892 -1.00229 1.05190 -3.10717 3.10920 -0.01346 0.01065 -3.11201 -3.11451 0.05475 -0.01593 -3.12986 -3.14107 -0.00132 -0.01891 3.12083 -3.12930 0.01208 -0.01581 3.12557 3.13868 -0.00675 -0.00272 3.13503 3.13722 -0.00053 -0.00268 -3.14044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000027 0.007016 0.001752 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.711163e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 19 19 19 20 20 20 16 19 17 20 4 5 21 22 6 23 24 7 25 26 8 27 28 9 10 12 29 30 11 13 31 32 33 14 15 34 35 36 37 38 39 17 40 16 41 18 18 42 43 44 45 46 47 48 1.407 1.463 1.4067 1.4633 1.5452 1.5551 1.1094 1.1089 1.5465 1.1109 1.1087 1.5286 1.1064 1.1096 1.5491 1.1105 1.1098 1.3738 1.5224 1.5458 1.1095 1.1086 1.5048 1.5253 1.1012 1.1083 1.109 1.419 1.4195 1.1052 1.1068 1.1057 1.107 1.1075 1.1014 1.418 1.0931 1.4176 1.0935 1.411 1.4103 1.0924 1.1001 1.1078 1.1078 1.1078 1.1077 1.1001 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 16 17 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 9 6 6 6 12 12 29 7 7 11 7 7 7 31 31 32 9 9 14 8 8 8 34 34 35 9 9 9 37 37 38 11 11 17 11 11 16 1 1 15 2 2 14 16 16 17 1 1 1 43 43 44 2 2 2 46 46 47 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 10 10 12 29 30 29 30 30 11 13 13 31 32 33 32 33 33 14 15 15 34 35 36 35 36 36 37 38 39 38 39 39 17 40 40 16 41 41 15 18 18 14 18 18 17 42 42 43 44 45 44 45 45 46 47 48 47 48 48 117.5714 117.5233 113.0865 109.3763 109.6702 109.2692 109.0294 106.1741 112.8513 109.3548 108.9968 109.1778 109.9222 106.3272 113.0735 108.8996 108.1235 111.6028 108.6973 106.1548 114.3944 109.1526 108.6477 109.1034 108.952 106.2791 123.002 113.3983 123.5156 113.9868 109.1564 108.7959 109.4087 108.9042 106.3048 122.6965 123.2892 114.0082 112.9411 109.8455 111.1787 108.2263 108.0946 106.291 120.2484 120.1797 119.5275 111.6823 110.8014 111.1398 107.7244 107.5322 107.7839 110.8401 110.7733 112.8995 106.262 107.4422 108.3386 119.8121 118.7884 121.3902 119.7623 119.3286 120.8897 124.1759 114.8299 120.9942 124.1096 114.939 120.9514 118.9473 120.4989 120.5535 105.1315 111.448 111.4597 109.6255 109.6257 109.4583 111.4347 111.4827 105.119 109.4183 109.6499 109.6471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 19 19 16 16 16 20 20 17 17 17 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 25 25 26 26 4 4 4 27 27 27 28 28 28 5 5 10 10 5 5 5 9 9 9 6 6 6 29 29 29 30 30 30 7 7 13 13 7 7 7 11 11 11 9 9 15 15 9 9 14 14 11 11 40 40 11 11 41 41 1 1 15 15 2 2 14 1 1 1 1 1 2 2 2 2 2 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 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 16 16 19 19 19 17 17 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 15 18 43 44 45 14 18 46 47 48 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 10 9 10 9 10 12 29 30 12 29 30 12 29 30 11 13 11 13 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 14 15 14 15 37 38 39 37 38 39 17 40 17 40 16 41 16 41 2 18 2 18 1 18 1 18 17 42 17 42 16 42 16 -0.3164 179.6928 -179.6942 -61.0051 61.6104 0.0351 -179.8803 -61.184 61.3868 -179.8877 179.9357 -58.3381 57.5143 57.9176 179.6438 -64.5038 -58.1415 63.5847 179.4371 -175.1668 60.1643 -54.765 -53.0887 -177.7576 67.3131 62.5517 -62.1172 -177.0465 176.9933 -60.4647 55.0274 55.1672 177.7092 -66.7987 -61.1053 61.4367 176.9288 -89.1241 87.6454 34.0619 -149.1686 150.8018 -32.4288 64.8678 -57.789 -173.3948 -57.701 179.6423 64.0365 -173.3329 64.0103 -51.5955 -178.0868 0.9598 5.4697 -175.4836 -166.8314 -45.9113 71.4543 9.9189 130.8391 -111.7954 -63.498 56.6015 176.4157 59.0207 179.1202 -61.0656 174.8244 -65.0761 54.7382 57.4519 -124.9821 -121.6757 55.8903 123.4197 -118.8789 2.825 -57.4586 60.2428 -178.0533 178.1567 -0.7549 0.5748 -178.3367 -178.4685 3.1203 -0.885 -179.2962 -179.9718 -0.0612 -1.0892 178.8213 -179.2975 0.6928 -0.9116 179.0787 179.814 -0.3837 -0.1772 179.6252 179.7783 -0.0239 -0.14 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:12,10,13,19,20,8,6,4,3,5,15,14,18,7,9,11,16,17,1,2/E:(4,5)(11,12)(17,18)(19,20)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:48OOCCCCC3CC3CC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s7;s9;s8;s9;s11;s11;s1s15;s2s14;s16s17;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.618975 0.000000 7.297872 8.180045 0.000000 8.809864 9.559927 1.533822 0.000000 7.091856 7.122017 1.536794 2.537877 0.000000 9.326398 10.675668 2.535254 1.534607 3.902879 0.000000 5.708267 5.747725 2.507706 3.872010 1.507709 5.042955 0.000000 10.853050 12.047695 3.911139 2.552374 5.090164 1.535701 6.382600 0.000000 4.959184 4.958482 3.320751 4.688655 2.506018 5.757167 1.346806 7.117886 0.000000 5.588337 5.669609 3.353144 4.675678 2.534092 5.754319 1.497202 7.098199 2.492448 0.000000 3.708094 3.707853 4.637313 6.084649 3.888280 7.058107 2.483454 8.479558 1.487369 2.942530 0.000000 11.642254 12.654482 4.571896 3.197869 5.574677 2.552837 6.910297 1.527142 7.850799 7.382140 9.201526 0.000000 5.668748 5.627054 3.611900 4.716568 3.008682 5.713913 2.517384 6.954133 1.496852 3.900595 2.491449 7.896728 0.000000 4.166143 2.465284 5.742564 7.116292 4.726274 8.226897 3.363804 9.590665 2.495024 3.615338 1.401763 10.240723 3.299101 0.000000 2.465242 4.166025 5.075057 6.584477 4.701924 7.308397 3.327607 8.804339 2.495811 3.546724 1.402071 9.584627 3.337339 2.441827 0.000000 1.375256 3.598606 6.456634 7.974478 6.035590 8.674975 4.600238 10.181784 3.774669 4.574746 2.410627 10.943177 4.555413 2.795750 1.403426 0.000000 3.598655 1.375210 6.983273 8.410395 6.054004 9.446947 4.625676 10.855882 3.774214 4.626355 2.410467 11.510947 4.528533 1.403522 2.795682 2.394227 0.000000 2.310833 2.310788 7.323718 8.821222 6.644219 9.679931 5.165554 11.155853 4.310019 5.065431 2.822742 11.862909 5.078833 2.458386 2.458290 1.402371 1.402373 0.000000 1.448425 5.955073 6.959242 8.414613 7.063596 8.703618 5.838647 10.222949 5.209924 5.780604 4.264345 11.057767 5.836924 5.083757 2.864559 2.420952 4.812039 3.654286 0.000000 5.955118 1.448446 8.353172 9.609610 7.110191 10.860533 5.898014 12.136138 5.208940 5.901104 4.264064 12.677347 5.774694 2.864577 5.083700 4.812035 2.420944 3.654284 7.223508 0.000000 7.045676 8.300104 1.107097 2.178161 2.175975 2.770693 2.735311 4.208765 3.690095 3.098859 4.787075 4.675660 4.297314 5.944580 5.015586 6.327828 7.072494 7.271765 6.613357 8.592101 0.000000 6.802819 8.024816 1.107593 2.179961 2.173581 2.772416 2.738410 4.203381 3.105752 3.797437 4.359594 5.152329 3.101102 5.578884 4.641711 6.033949 6.767632 6.996312 6.377233 8.306939 1.765473 0.000000 9.210710 9.643402 2.177227 1.106779 2.769825 2.175237 4.171344 2.779814 4.795557 5.205527 6.261916 3.590400 4.520429 7.202271 6.896411 8.297044 8.548092 9.064559 8.894642 9.584983 3.095595 2.545700 0.000000 9.389197 9.872642 2.177157 1.107282 2.772635 2.174094 4.168959 2.790206 5.192325 4.719675 6.565471 2.868041 5.410865 7.488193 7.151578 8.511190 8.790210 9.277126 9.062866 9.832631 2.542186 3.097169 1.764931 0.000000 7.579403 7.229405 2.179874 2.771321 1.110552 4.198057 2.161325 5.210451 2.694828 3.415086 4.155000 5.813222 2.681908 4.849980 5.124665 6.450961 6.239274 6.959336 7.624645 7.073027 3.095790 2.537253 2.540298 3.099743 0.000000 7.805893 7.535342 2.181212 2.767385 1.108153 4.197955 2.158590 5.213676 3.353327 2.619774 4.605021 5.393091 4.005259 5.268025 5.471791 6.733076 6.571410 7.241109 7.832175 7.404945 2.548359 3.094345 3.085621 2.539936 1.763622 0.000000 9.135272 10.772971 2.767623 2.176106 4.198143 1.107094 5.163436 2.175661 5.981805 5.613547 7.161925 2.725065 6.173663 8.373822 7.271884 8.584443 9.518046 9.645752 8.434122 11.050180 2.541197 3.096366 3.092355 2.536447 4.740736 4.401548 0.000000 8.940884 10.554605 2.759816 2.173094 4.190162 1.107480 5.157385 2.168620 5.632102 6.019994 6.875338 3.483321 5.402105 8.110496 7.010683 8.361725 9.285795 9.431577 8.241943 10.822679 3.086398 2.534185 2.538513 3.089750 4.390464 4.733093 1.765426 0.000000 11.183995 12.075742 4.167764 2.724471 5.148044 2.177695 6.520040 1.107657 7.158014 7.399714 8.582103 2.168135 6.807439 9.618328 9.030396 10.428050 10.931421 11.330346 10.638000 12.066654 4.713705 4.399079 2.490629 3.014552 5.030146 5.304288 3.090266 2.588724 0.000000 11.263613 12.785589 4.687530 3.485256 5.990140 2.167419 7.190947 1.108356 7.838967 7.912121 9.147960 2.163883 7.610472 10.327740 9.344090 10.697638 11.550432 11.751734 10.514643 12.953562 4.900003 4.796257 3.707647 3.842063 6.123996 6.205927 2.585709 2.387996 1.765796 0.000000 4.629126 5.037753 4.135864 5.561798 3.474780 6.510734 2.174604 7.928179 2.671656 1.099776 2.542317 8.278350 4.160333 3.198727 2.852328 3.681786 3.950148 4.188023 4.908083 5.499433 3.781343 4.371383 6.110228 5.701980 4.297884 3.701461 6.295561 6.658853 8.274774 8.665715 0.000000 6.124928 6.691708 3.104106 4.311917 2.691073 5.236668 2.159114 6.559082 3.315570 1.097627 3.873884 6.712714 4.614748 4.672957 4.241053 5.279793 5.625150 5.919071 6.102514 6.969318 2.539670 3.713272 5.037401 4.246500 3.747414 2.594505 4.926142 5.614796 6.997663 7.346126 1.766012 0.000000 6.265862 5.567702 4.062362 5.206817 2.959566 6.425117 2.147635 7.656051 3.092270 1.098930 3.468159 7.799764 4.444032 3.746006 4.288462 5.170112 4.737964 5.394469 6.635160 5.574700 3.909360 4.638147 5.649651 5.068569 3.685271 2.711031 6.332915 6.800240 7.890526 8.551855 1.765769 1.771376 0.000000 11.460742 12.112560 4.276531 2.913041 5.023017 2.829581 6.408832 2.182279 7.433515 6.826568 8.801015 1.096056 7.561905 9.738782 9.312032 10.666915 11.033967 11.487576 11.001693 12.043369 4.432208 5.033979 3.278264 2.252545 5.248699 4.670363 3.052600 3.876941 2.539568 3.088536 7.793074 6.193442 7.115408 0.000000 11.538555 12.820737 4.785318 3.635340 5.884077 2.821895 7.091297 2.182322 8.091276 7.381261 9.353733 1.095843 8.290900 10.440233 9.616591 10.930747 11.647813 11.903644 10.882433 12.932279 4.631976 5.384006 4.276008 3.281314 6.304770 5.675915 2.543143 3.744256 3.091234 2.532330 8.209171 6.587864 7.845142 1.764851 0.000000 12.710343 13.658484 5.600667 4.163579 6.548324 3.506038 7.928066 2.178172 8.845871 8.430707 10.224349 1.095458 8.809376 11.240832 10.636442 12.003882 12.532087 12.914026 12.115381 13.633090 5.761015 6.142936 4.374983 3.823490 6.689203 6.337300 3.748431 4.317023 2.503397 2.500392 9.347517 7.776036 8.804480 1.767357 1.767538 0.000000 5.413193 6.157845 3.730236 4.829145 3.570431 5.558500 3.131782 6.836883 2.145651 4.450963 2.891705 7.921237 1.099334 3.916006 3.284260 4.497885 4.969618 5.245721 5.363293 6.500652 4.347745 2.930084 4.684935 5.679187 3.364300 4.653629 5.993927 5.052728 6.742619 7.351981 4.590865 5.026790 5.172781 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:12,10,13,19,20,8,6,4,3,5,15,14,18,7,9,11,16,17,1,2/E:(4,5)(11,12)(17,18)(19,20)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:48OOCCCCC3CC3CC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s7;s9;s8;s9;s11;s11;s1s15;s2s14;s16s17;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.746587 0.000000 7.787913 8.100612 0.000000 9.293283 9.506334 1.545230 0.000000 7.438483 6.991959 1.555101 2.586618 0.000000 9.910800 10.658072 2.575925 1.546490 3.968387 0.000000 6.079924 5.559260 2.572597 3.949735 1.528612 5.147103 0.000000 11.419928 12.063054 3.974209 2.601988 5.187986 1.549124 6.510917 0.000000 5.030637 5.030362 3.413898 4.818524 2.551753 5.912763 1.373765 7.299195 0.000000 6.289339 5.212562 3.369995 4.676231 2.550019 5.772215 1.522380 7.138594 2.552343 0.000000 3.771615 3.771236 4.765081 6.237199 3.950690 7.250622 2.526873 8.691872 1.504806 3.029666 0.000000 12.323744 12.480230 4.628527 3.196895 5.626694 2.595464 6.999395 1.545843 7.988063 7.397175 9.372223 0.000000 5.420063 6.042028 3.679308 4.852395 3.043622 5.868015 2.552249 7.139629 1.525303 3.971812 2.541406 8.028024 0.000000 4.226693 2.495383 5.691851 7.109818 4.625327 8.252164 3.175850 9.655117 2.535607 3.228876 1.418993 10.172620 3.647542 0.000000 2.495964 4.227554 5.464278 6.964665 4.973467 7.758784 3.637808 9.244329 2.535191 4.107359 1.419524 10.076354 3.096707 2.452355 0.000000 1.406970 3.676663 6.821110 8.339216 6.284018 9.117199 4.863981 10.619448 3.834008 5.062982 2.454053 11.425028 4.422770 2.822618 1.417576 0.000000 3.675763 1.406707 7.005220 8.461606 6.016354 9.539058 4.534046 10.977702 3.834960 4.391083 2.454620 11.511632 4.819992 1.418048 2.823617 2.430246 0.000000 2.374373 2.375055 7.502891 9.015112 6.736322 9.934996 5.239747 11.423946 4.353352 5.193954 2.848939 12.093666 5.146924 2.461102 2.461768 1.410964 1.410325 0.000000 1.463015 6.079057 7.583621 9.021336 7.496723 9.447694 6.310013 10.927426 5.247453 6.703883 4.302056 11.963127 5.369698 5.127926 2.883112 2.454683 4.883511 3.715817 0.000000 6.078344 1.463322 8.069526 9.353801 6.796413 10.625990 5.514173 11.943160 5.244509 5.073573 4.299288 12.206268 6.311833 2.880785 5.126869 4.883080 2.454101 3.715910 7.333641 0.000000 7.683780 8.041769 1.109408 2.180832 2.188106 2.803821 2.767191 4.271186 3.735137 3.076511 4.871464 4.783206 4.319206 5.747243 5.493146 6.761274 6.970527 7.421392 7.501969 8.055507 0.000000 7.238944 8.141930 1.108864 2.184223 2.184584 2.809974 2.836627 4.246351 3.235434 3.867332 4.545934 5.200560 3.174931 5.677452 5.007475 6.397412 6.931347 7.249331 6.872117 8.284000 1.773618 0.000000 9.568585 9.744888 2.181634 1.110862 2.817330 2.180443 4.263678 2.812295 4.952636 5.233573 6.440987 3.516956 4.692547 7.317188 7.196113 8.599465 8.701175 9.279039 9.283342 9.559189 3.097189 2.538453 0.000000 9.899809 9.644576 2.175397 1.108718 2.804356 2.188465 4.202725 2.868856 5.279382 4.663910 6.661281 2.881599 5.520749 7.355658 7.531285 8.862132 8.716939 9.400538 9.751861 9.343563 2.534123 3.094189 1.776443 0.000000 7.743914 7.290491 2.181095 2.825446 1.106431 4.261294 2.192309 5.309383 2.761686 3.454430 4.232399 5.834820 2.742984 4.911782 5.256975 6.591020 6.322080 7.054701 7.772861 7.060245 3.095139 2.518739 2.602518 3.149179 0.000000 8.233910 7.244678 2.173235 2.771977 1.109564 4.220646 2.157595 5.276649 3.387673 2.602367 4.646023 5.402476 4.046808 5.057914 5.789350 7.016810 6.434213 7.304315 8.403408 6.848020 2.548188 3.087797 3.089190 2.530195 1.771574 0.000000 9.865133 10.632571 2.821351 2.179850 4.265719 1.110505 5.263550 2.181520 6.127342 5.617655 7.346742 2.822880 6.315351 8.311188 7.811202 9.104742 9.536263 9.901529 9.422088 10.628670 2.593102 3.161951 3.095145 2.525695 4.802527 4.423657 0.000000 9.444407 10.652687 2.770210 2.172781 4.229131 1.109840 5.250052 2.179058 5.778920 6.036839 7.072093 3.533119 5.541981 8.206775 7.405180 8.764440 9.447348 9.705109 8.846484 10.756074 3.081731 2.544801 2.544275 3.094507 4.428914 4.734354 1.776496 0.000000 11.615495 12.236193 4.252201 2.832080 5.300652 2.181429 6.694126 1.109454 7.370293 7.507215 8.818968 2.181823 7.010190 9.792318 9.394420 10.798868 11.145002 11.610482 11.111961 12.093894 4.794691 4.419310 2.587759 3.203420 5.188089 5.452408 3.095472 2.530902 0.000000 11.854143 12.831343 4.745722 3.535364 6.087150 2.176095 7.317512 1.108584 8.037942 7.920772 9.379189 2.174631 7.839860 10.416662 9.802658 11.157221 11.697698 12.044095 11.249606 12.794960 4.923475 4.861522 3.788972 3.887673 6.247226 6.251038 2.527846 2.443920 1.774948 0.000000 5.466621 4.435511 4.221343 5.625673 3.509100 6.613142 2.199355 8.042947 2.719719 1.101192 2.615703 8.368775 4.235194 2.669473 3.528831 4.265839 3.599217 4.309007 6.011272 4.505279 3.838518 4.528975 6.193845 5.693810 4.343759 3.688719 6.391800 6.771043 8.438250 8.757656 0.000000 6.884134 6.175864 3.050903 4.252036 2.701508 5.167537 2.165982 6.528912 3.319739 1.108274 3.910931 6.713271 4.611202 4.260717 4.795655 5.774510 5.347061 6.023912 7.153833 6.066423 2.440075 3.678586 5.006329 4.168066 3.770473 2.630766 4.841753 5.518918 7.036948 7.251534 1.790062 0.000000 7.051410 5.183907 3.992592 5.087903 2.918232 6.316619 2.183473 7.558570 3.232921 1.109039 3.668354 7.630562 4.595880 3.487331 4.900146 5.750521 4.621610 5.647468 7.603141 4.736991 3.793509 4.650731 5.575115 4.864941 3.698222 2.587455 6.197234 6.717477 7.891685 8.424003 1.789193 1.774208 0.000000 12.155465 11.933164 4.371869 2.930060 5.098809 2.904696 6.529609 2.207571 7.578424 6.918888 8.982555 1.105157 7.667010 9.672537 9.816866 11.161885 11.038502 11.728788 11.911108 11.553778 4.628295 5.093834 3.145352 2.329986 5.250509 4.725733 3.238657 3.923252 2.537495 3.106673 7.949758 6.322367 7.017855 0.000000 12.294267 12.451164 4.770820 3.546671 5.833452 2.838934 7.080612 2.197693 8.146835 7.269613 9.445987 1.106804 8.362166 10.215442 10.120768 11.418869 11.505077 12.066085 11.954310 12.197023 4.665486 5.406525 4.145064 3.133933 6.233958 5.549148 2.614377 3.816695 3.107329 2.556757 8.189636 6.459383 7.519101 1.786381 0.000000 13.377643 13.543262 5.685403 4.210536 6.649766 3.550696 8.056937 2.201124 9.021945 8.481290 10.428014 1.105667 8.983483 11.230082 11.129505 12.489772 12.580901 13.170066 12.982281 13.240154 5.881466 6.205946 4.366175 3.908191 6.771256 6.408137 3.819334 4.361214 2.542739 2.494386 9.464037 7.807875 8.679223 1.783274 1.787471 0.000000 4.870824 6.389644 4.120212 5.317303 3.839440 6.093141 3.292965 7.403140 2.180262 4.597628 2.799637 8.438590 1.107038 4.093951 2.809428 4.110832 5.067150 5.087437 4.575815 6.881519 4.658525 3.364945 5.208390 6.116370 3.648441 4.906604 6.501714 5.584001 7.298345 7.973206 4.698880 5.132984 5.373817 8.208972 8.744328 9.386489 0.000000 5.571006 5.821054 4.636566 5.703941 3.782533 6.806284 3.267993 7.992728 2.179771 4.617782 2.819860 8.843553 1.107508 3.634591 3.418418 4.550437 4.711081 5.105446 5.665542 6.042258 5.328071 4.209362 5.407369 6.305561 3.284566 4.662644 7.318914 6.503926 7.763365 8.735233 4.824129 5.403587 5.065526 8.403941 9.243304 9.762404 1.771657 0.000000 6.448365 6.991294 3.080526 4.013307 2.596560 5.048713 2.711699 6.214496 2.201569 4.229667 3.505929 7.126809 1.101361 4.555834 4.117305 5.481401 5.814294 6.212740 6.284047 7.123771 3.932040 2.580946 3.704912 4.736989 2.051502 3.620979 5.632599 4.743171 5.999993 6.945931 4.731711 4.703426 4.798959 6.764623 7.553226 8.038153 1.780296 1.790845 0.000000 5.319618 2.785974 5.576898 6.879906 4.309374 8.149282 3.009545 9.473118 2.725032 2.973257 2.168503 9.855572 3.873579 1.093114 3.435849 3.915515 2.195571 3.456793 6.195762 2.576691 5.687455 5.745934 7.051557 6.986495 4.558314 4.542319 8.240558 8.233570 9.586517 10.315136 2.678429 4.073213 2.895161 9.255873 9.922209 10.892155 4.563061 3.795731 4.609903 0.000000 2.778535 5.320792 5.157088 6.612540 4.949631 7.239577 3.822557 8.718192 2.734474 4.484616 2.175185 9.675686 2.932733 3.439995 1.093500 2.190180 3.917017 3.454439 2.570426 6.196908 5.214596 4.514767 6.834498 7.307331 5.205046 5.885688 7.316642 6.758081 8.859204 9.188291 4.054585 4.997447 5.404448 9.518483 9.741177 10.705763 2.304430 3.455836 3.835301 4.332347 0.000000 2.578169 2.580603 8.571974 10.090856 7.816700 10.986313 6.312021 12.485415 5.445735 6.173443 3.941366 13.151619 6.202870 3.451805 3.451855 2.179170 2.179174 1.092428 4.037968 4.040551 8.450075 8.311706 10.368874 10.466579 8.141891 8.357241 10.919868 10.743904 12.687618 13.086490 5.231924 6.974723 6.578348 12.793877 13.096255 14.232723 6.091217 6.108573 7.279344 4.363154 4.358569 0.000000 2.047190 6.791175 8.617279 10.038198 8.583059 10.387974 7.400291 11.857356 6.347297 7.743662 5.370031 12.924959 6.434689 6.108223 3.956355 3.331522 5.706375 4.421190 1.100134 8.123367 8.502251 7.879289 10.309709 10.787022 8.861905 9.489474 10.333742 9.744267 12.053874 12.121110 7.006979 8.161379 8.640741 12.916463 12.894313 13.934294 5.601187 6.693493 7.335401 7.191142 3.664333 4.503743 0.000000 2.133777 6.366076 7.349000 8.721583 7.246362 9.172689 6.174451 10.600340 4.993173 6.810621 4.225260 11.706556 4.811699 5.179744 2.868036 2.778298 5.113306 4.086275 1.107834 7.537468 7.424886 6.552990 8.860225 9.516578 7.374601 8.221947 9.273774 8.512446 10.681104 10.936048 6.255547 7.312425 7.700148 11.643028 11.797560 12.693316 3.925486 5.021287 5.695860 6.198141 2.371087 4.533647 1.804519 0.000000 2.133872 6.374036 6.946227 8.374125 7.029150 8.691788 5.902090 10.185695 5.005362 6.214911 4.224785 11.206285 5.249227 5.183207 2.872392 2.782731 5.119127 4.092232 1.107770 7.545715 6.755203 6.245478 8.735456 9.101123 7.419748 7.921912 8.580394 8.099454 10.452344 10.459049 5.551795 6.515290 7.192324 11.213715 11.132873 12.229156 4.454738 5.751685 6.066718 6.207292 2.360889 4.541420 1.804469 1.808888 0.000000 6.368344 2.133884 7.490996 8.743405 6.247942 10.001549 5.007681 11.304913 5.000706 4.327078 4.219414 11.474587 6.240276 2.865323 5.180165 5.114938 2.778665 4.088419 7.541793 1.107837 7.384659 7.819942 9.038334 8.646042 6.641211 6.179608 9.932798 10.215291 11.526073 12.159880 3.794451 5.247994 3.884599 10.819832 11.401985 12.512337 6.869189 6.135406 6.961197 2.374932 6.202378 4.539812 8.383862 7.797258 7.592546 0.000000 6.368562 2.134346 7.863931 9.074300 6.491444 10.418511 5.327407 11.675989 4.989522 5.149440 4.222821 11.960598 5.876121 2.869106 5.178312 5.114468 2.780751 4.088878 7.539762 1.107668 7.999961 8.064699 9.156480 9.080823 6.590697 6.561127 10.534005 10.541351 11.729954 12.567929 4.769318 6.211634 4.765373 11.261980 12.048920 12.963089 6.536162 5.456927 6.638871 2.366156 6.204696 4.538993 8.381561 7.581992 7.802450 1.808360 0.000000 6.791461 2.047293 9.133132 10.397917 7.849069 11.678710 6.589960 12.983381 6.344396 6.069080 5.367596 13.195466 7.393425 3.954196 6.107817 5.706922 3.331006 4.422042 8.124084 1.100141 9.091537 9.373098 10.608663 10.342139 8.111552 7.840331 11.658421 11.833555 13.142788 13.844409 5.479017 7.020548 5.661845 12.518900 13.164764 14.223056 7.949574 7.079366 8.207868 3.670479 7.192283 4.507454 8.833894 8.379703 8.388548 1.804797 1.804627 0.000000 0.5466486 0.1123772 0.0981293 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= 239 241 241 241 241 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 77532 LenC2= 12701 LenP2D= 39062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.36D-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= 241 241 241 241 241 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -851.505433061768 -851.663297073954 -0.157864012185 -851.951965683046 -0.288668609093 -851.951877553560 0.000088129486 -851.960502321632 -0.008624768072 -851.961364208066 -0.000861886434 -851.961410655799 -0.000046447733 -851.961417036621 -0.000006380822 -851.961337488279 0.000079548342 -851.961337898287 -0.000000410008 -851.961337850298 0.000000047990 -851.961337976904 -0.000000126606 -851.961337983562 -0.000000006658 -851.961337984086 -0.000000000525 -851.961337984118 -0.000000000032 -851.961337984127 -0.000000000009 -851.961337984 16 8.484432731247e+02 -5.004732316541e+03 1.793223023351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795350. IVT= 218326 IEndB= 218326 NGot= 939524096 MDV= 398215915 LenX= 398215915 LenY= 398149938 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.76155246e-01 2.22459212e-01 1.34911276e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008257464 -0.012106980 -0.002181755 0.013312852 0.006158152 -0.001549266 -0.002948636 0.003151030 0.000384161 -0.000199258 -0.004568257 -0.002310994 0.001612532 0.006638288 0.004213704 -0.001503258 -0.000487042 0.004693528 -0.007087619 0.007030423 -0.009173625 -0.003792545 -0.007257436 0.005327935 0.008869086 -0.001059921 0.008844539 0.007339871 -0.004973031 -0.008614067 -0.007149326 0.000039386 -0.002942523 -0.003205565 0.003037807 -0.001388163 -0.005978397 0.004398644 0.009342487 0.000938771 0.000047051 0.001023215 0.000965099 -0.000430102 0.001025092 0.011747913 0.003168597 -0.001441777 0.007837278 -0.008594099 -0.001543769 -0.012141417 0.003204182 0.002013671 0.012924214 -0.003028315 -0.002051051 0.012658495 -0.004038463 -0.002118757 -0.000487866 -0.000098337 -0.001698681 -0.000305649 0.000681409 0.001260058 0.000498490 -0.000090830 0.002457138 0.001297348 0.000255857 -0.001584655 -0.002513831 -0.002275125 -0.001187082 -0.000469491 -0.001799216 -0.001795116 -0.000397256 -0.000260890 -0.001982507 0.001833363 0.000454103 0.001486752 0.001190477 0.000752618 0.000690655 -0.001252223 -0.000200244 -0.000621271 0.002377289 -0.000365857 0.000511456 -0.005650764 -0.001068880 -0.003081948 -0.000666710 0.005661299 -0.003677988 0.002249892 0.005427158 -0.001869940 0.000503557 -0.005310023 -0.004497694 -0.006523319 0.001886395 0.000813083 0.000390077 -0.004858692 0.004101327 0.003831514 0.000711289 0.002178414 -0.003099476 0.000426986 0.001775996 -0.002281126 0.007412705 0.000546758 -0.005858856 -0.005140128 0.000130852 0.003511041 -0.000976894 -0.000550448 -0.005469798 -0.006336572 0.000282451 -0.006458307 -0.003165780 0.006009873 -0.007978944 -0.002453450 -0.004408704 -0.005426051 0.006498357 -0.004064515 -0.003955998 0.005681217 0.006374218 -0.001344937 0.008221615 0.000848935 0.013312852 0.004699245 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -851.972807918031 -851.973293835848 -0.000485917817 -851.973293467189 0.000000368659 -851.973240834578 0.000052632611 -851.973240600058 0.000000234520 -851.973241240337 -0.000000640279 -851.973241282757 -0.000000042421 -851.973241311141 -0.000000028384 -851.973241311421 -0.000000000280 -851.973241311428 -0.000000000007 -851.973241311506 -0.000000000078 -851.973241312 11 8.474670298338e+02 -4.961309470628e+03 1.772038411374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795350. IVT= 218326 IEndB= 218326 NGot= 939524096 MDV= 398215915 LenX= 398215915 LenY= 398149938 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= 32896 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 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 -18.784344 -18.784238 -9.957615 -9.957215 -9.945431 -9.945087 -9.911115 -9.900351 -9.899326 -9.892643 -9.891819 -9.889561 -9.888729 -9.888200 -9.887920 -9.885743 -9.885449 -9.884716 -9.880435 -9.878210 -0.960344 -0.958689 -0.773629 -0.740806 -0.719919 -0.695067 -0.677558 -0.671141 -0.654189 -0.632340 -0.626306 -0.617504 -0.581514 -0.574027 -0.539616 -0.523787 -0.519764 -0.501561 -0.482574 -0.439559 -0.434485 -0.430693 -0.430055 -0.423091 -0.408182 -0.404421 -0.402227 -0.393859 -0.384019 -0.382589 -0.375898 -0.367109 -0.357664 -0.353031 -0.349056 -0.339465 -0.336629 -0.333030 -0.330401 -0.325022 -0.322894 -0.316740 -0.308897 -0.297245 -0.292092 -0.289411 -0.281644 -0.279294 -0.273886 -0.273158 -0.268914 -0.258845 -0.251533 -0.199184 -0.184086 -0.180105 -0.037184 -0.010741 0.007962 0.045606 0.055547 0.076274 0.085408 0.090641 0.091046 0.098855 0.101628 0.104247 0.109278 0.111113 0.121730 0.129911 0.138263 0.139748 0.141563 0.146306 0.151360 0.154187 0.164004 0.167443 0.168127 0.169563 0.172609 0.173506 0.176395 0.179218 0.181653 0.183618 0.192161 0.192878 0.196113 0.201558 0.208156 0.213896 0.222212 0.222692 0.225757 0.230910 0.232109 0.237129 0.238454 0.247432 0.249099 0.254274 0.260468 0.269074 0.272432 0.279941 0.283048 0.292388 0.295371 0.299631 0.305433 0.309176 0.314509 0.317440 0.318472 0.321544 0.334759 0.342718 0.347326 0.352763 0.355821 0.362261 0.368322 0.374354 0.387476 0.394015 0.401982 0.413818 0.416775 0.419188 0.422447 0.431765 0.441836 0.446728 0.447601 0.454193 0.455909 0.466325 0.470996 0.487355 0.493686 0.503296 0.510801 0.525524 0.528804 0.544696 0.552932 0.558604 0.582198 0.589572 0.607310 0.608674 0.634086 0.644015 0.664297 0.688557 0.689699 0.711963 0.743065 0.765009 0.776018 0.805151 0.807965 0.818759 0.841700 0.857021 0.865539 0.876794 0.896137 0.908692 0.917753 0.949744 0.952441 0.956589 0.975224 0.980691 0.992306 1.007548 1.026961 1.037925 1.048467 1.053414 1.053978 1.058977 1.070285 1.075678 1.085286 1.092852 1.094082 1.102179 1.108818 1.121736 1.139262 1.146553 1.149509 1.162692 1.166296 1.178756 1.180159 1.230214 1.235421 1.241460 1.260395 1.276816 1.288931 1.308395 1.334438 1.343230 1.364984 1.414537 1.483273 1.508663 1.763873 1.829488 22.322966 22.495322 22.516157 22.520046 22.528159 22.555250 22.575605 22.608882 22.629599 22.643592 22.655735 22.665896 22.684840 22.695754 22.711138 22.720282 22.788563 22.809674 41.553744 41.580278 29.116522 29.116558 15.956768 15.956769 15.958384 15.958385 15.954394 15.956298 15.955755 15.953056 15.953026 15.956954 15.953037 15.958111 15.959166 15.958640 15.957957 15.955781 15.955786 15.957949 2.525977 2.549190 1.540545 1.438006 1.371584 1.461715 1.729463 1.490453 1.410064 1.587198 1.450014 1.637999 1.421107 1.449897 1.493493 1.636256 1.438926 1.226140 1.460028 1.395876 1.365010 1.438159 1.406107 0.974605 1.133325 1.152664 1.028519 0.996947 1.225561 1.147058 1.013552 1.019279 1.267666 1.207503 1.044143 1.253640 1.086533 1.107484 1.118683 1.400248 1.291555 1.218453 1.272150 1.152891 1.420187 1.592918 1.169206 2.189792 1.559682 1.097328 1.367525 1.612433 1.539677 1.588357 1.657897 1.453549 1.458474 1.741861 1.548509 2.001447 1.778964 1.049274 1.014036 1.071712 1.106966 1.135001 1.029744 1.148056 1.212461 1.621150 1.191647 1.113611 1.289213 1.068955 1.043176 0.907722 1.097248 1.235914 1.252670 1.150153 1.197074 1.272919 1.318493 1.257517 1.224138 1.130764 1.327314 1.149780 1.094412 1.306373 1.790068 1.563680 1.652420 1.115312 1.284939 1.216216 1.452907 1.199891 1.349811 1.243591 1.326608 1.411029 1.459156 1.507909 1.322719 1.268535 1.259335 1.312623 1.487711 1.842002 1.403493 1.492781 1.798732 1.879712 1.592919 1.356392 1.454746 1.337981 1.591870 1.676938 1.601822 1.711533 1.606677 1.564529 1.696382 1.892794 1.844944 1.918145 1.581509 2.106160 1.673437 1.989135 2.598330 2.406451 2.375936 1.922608 2.143144 2.113033 1.798641 1.815522 1.643454 1.686925 1.799560 2.252487 2.417208 1.997084 1.731808 2.366411 2.032117 1.848215 2.706383 1.793776 2.547601 2.624074 2.587217 2.268453 2.014160 2.069924 2.025627 2.394595 2.049548 2.430644 2.453037 2.498190 2.467555 2.722476 2.697648 2.964047 2.836759 2.872693 3.022970 2.853437 2.904682 2.801701 2.810571 2.940336 2.974921 3.029804 2.974988 2.855237 2.560830 2.864487 2.794684 2.665982 2.699277 2.513358 2.644976 2.560929 2.590122 2.597357 2.731044 2.814267 2.646741 2.937372 2.672768 2.737991 2.985722 2.595083 2.651809 2.813754 2.835098 2.725098 2.850652 2.806807 2.746373 2.750519 2.654549 2.727151 2.703975 2.977075 2.801172 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 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 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13233 0.85936 0.94515 0.90349 1.17043 0.96253 1.29567 0.37708 0.15981 0.46507 1.13233 0.85936 0.94530 0.90269 1.16515 0.96854 1.29491 0.38209 0.15268 0.46705 1.17432 0.81419 0.72507 0.62056 0.85567 0.87588 0.91361 0.05375 0.13775 0.20501 1.17430 0.81424 0.72402 0.61521 0.86019 0.88450 0.90851 0.05232 0.13786 0.19688 1.17428 0.81413 0.72026 0.69159 0.86449 0.88174 0.92094 0.08787 0.16706 0.22379 1.17432 0.81423 0.72420 0.61955 0.85938 0.87958 0.90846 0.05134 0.14800 0.18821 1.17446 0.81393 0.74854 0.42882 0.88079 0.78982 0.87341 -0.06484 0.16335 -0.09374 1.17432 0.81428 0.72423 0.61947 0.86517 0.88531 0.89530 0.09927 0.12716 0.16502 1.17438 0.81388 0.74266 0.48352 0.88194 0.82156 0.87358 -0.05105 0.19072 -0.01800 1.17421 0.81425 0.72231 0.73961 0.93470 0.91330 0.87629 0.24975 0.23687 0.17402 1.17439 0.81380 0.75135 0.47157 0.90284 0.91102 0.77092 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0.27480 0.51075 0.26313 0.50828 0.25325 0.51370 0.25411 0.51531 0.22792 0.51624 0.23840 0.50727 0.21936 0.51322 0.24276 0.51213 0.26931 0.51206 0.26799 0.51198 0.26928 0.51210 0.26779 0.51327 0.24287 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270920 -0.270107 -0.375812 -0.368034 -0.546160 -0.367279 0.285459 -0.369509 0.086816 -0.835302 0.439742 -0.693047 -0.830286 -0.566174 -0.610961 0.360562 0.360347 -0.515757 -0.536925 -0.537397 0.198398 0.205213 0.187024 0.203488 0.214053 0.195939 0.188224 0.196940 0.193575 0.200717 0.256927 0.222939 0.218984 0.219088 0.207854 0.213873 0.226125 0.238468 0.232189 0.256767 0.245358 0.273368 0.244020 0.218559 0.219946 0.218740 0.220106 0.243862 0.00000 -1.11601091e+00 1.61164137e-01 2.03604259e-01 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0.000013329 -0.000001575 0.000006906 -0.000028539 -0.000050332 -0.000018604 0.000021042 -0.000031671 0.000075864 -0.000014736 0.000048455 -0.000001025 0.000094049 -0.000118497 0.000008419 0.000083917 0.000068358 -0.000080891 -0.000129674 0.000014937 -0.000011349 -0.000010100 -0.000045918 -0.000007177 -0.000009957 0.000027736 -0.000052828 0.000005039 0.000009816 0.000004428 0.000006636 0.000005674 -0.000008954 -0.000005446 -0.000009940 -0.000000964 -0.000001124 0.000012668 -0.000003797 0.000010434 -0.000017486 -0.000000513 0.000000978 0.000004833 -0.000017813 -0.000012791 0.000009962 0.000005581 0.000002310 0.000002118 0.000001432 0.000015349 0.000009314 0.000003490 -0.000001766 -0.000002366 0.000002662 -0.000045812 0.000008414 0.000019064 -0.000030077 0.000028505 -0.000012593 -0.000016850 0.000014985 -0.000008902 0.000000047 0.000008564 -0.000006113 -0.000002342 0.000000109 -0.000002769 -0.000003765 -0.000002447 -0.000000824 -0.000003493 -0.000003938 0.000040221 0.000023963 0.000001439 -0.000024310 -0.000019876 -0.000016772 0.000004902 0.000015859 0.000004290 0.000001999 0.000003626 -0.000019429 0.000009301 0.000021907 -0.000002467 -0.000001325 0.000001766 0.000010336 -0.000004717 -0.000003209 0.000020961 0.000002270 -0.000009021 -0.000002600 0.000003815 -0.000013912 -0.000005079 0.000008297 0.000001299 -0.000002387 0.000010283 -0.000000090 -0.000011386 -0.000001143 248.19139999999987 AuxInfo=1/0/N:12,10,13,19,20,8,6,4,3,5,15,14,18,7,9,11,16,17,1,2/E:(4,5)(11,12)(17,18)(19,20)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:48OOCCCCC3CC3CC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s7;s9;s8;s9;s11;s11;s1s15;s2s14;s16s17;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000285926 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:12,10,13,19,20,8,6,4,3,5,15,14,18,7,9,11,16,17,1,2/E:(4,5)(11,12)(17,18)(19,20)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:48OOCCCCC3CC3CC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s7;s9;s8;s9;s11;s11;s1s15;s2s14;s16s17;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16308.inp" -scrdir="/scratch/" chk=000285926-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 000285926 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000250 0.000068 0.103137 0.024909 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.548493e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1489.8307895235 256 592 256 76 76 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:12,10,13,19,20,8,6,4,3,5,15,14,18,7,9,11,16,17,1,2/E:(4,5)(11,12)(17,18)(19,20)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:48OOCCCCC3CC3CC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s7;s9;s8;s9;s11;s11;s1s15;s2s14;s16s17;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.746587 0.000000 7.787913 8.100612 0.000000 9.293283 9.506334 1.545230 0.000000 7.438483 6.991959 1.555101 2.586618 0.000000 9.910800 10.658073 2.575925 1.546490 3.968387 0.000000 6.079924 5.559260 2.572597 3.949736 1.528612 5.147103 0.000000 11.419928 12.063054 3.974209 2.601988 5.187986 1.549123 6.510917 0.000000 5.030637 5.030362 3.413899 4.818525 2.551753 5.912764 1.373765 7.299195 0.000000 6.289340 5.212563 3.369995 4.676231 2.550019 5.772215 1.522380 7.138594 2.552342 0.000000 3.771616 3.771236 4.765081 6.237199 3.950690 7.250622 2.526872 8.691872 1.504806 3.029666 0.000000 12.323744 12.480230 4.628527 3.196895 5.626695 2.595464 6.999395 1.545843 7.988063 7.397175 9.372223 0.000000 5.420063 6.042028 3.679309 4.852395 3.043622 5.868016 2.552249 7.139629 1.525304 3.971813 2.541405 8.028024 0.000000 4.226693 2.495383 5.691851 7.109819 4.625327 8.252164 3.175850 9.655117 2.535607 3.228877 1.418992 10.172621 3.647541 0.000000 2.495964 4.227553 5.464278 6.964665 4.973467 7.758785 3.637808 9.244329 2.535191 4.107360 1.419524 10.076354 3.096707 2.452354 0.000000 1.406970 3.676664 6.821110 8.339216 6.284018 9.117199 4.863980 10.619448 3.834008 5.062982 2.454053 11.425028 4.422769 2.822618 1.417576 0.000000 3.675763 1.406707 7.005220 8.461607 6.016354 9.539059 4.534046 10.977702 3.834960 4.391084 2.454620 11.511632 4.819991 1.418048 2.823617 2.430246 0.000000 2.374373 2.375055 7.502891 9.015113 6.736323 9.934997 5.239748 11.423946 4.353352 5.193955 2.848939 12.093666 5.146924 2.461103 2.461768 1.410965 1.410325 0.000000 1.463014 6.079057 7.583621 9.021336 7.496722 9.447694 6.310012 10.927426 5.247453 6.703883 4.302057 11.963127 5.369698 5.127926 2.883113 2.454682 4.883511 3.715817 0.000000 6.078345 1.463322 8.069527 9.353802 6.796413 10.625991 5.514173 11.943160 5.244509 5.073573 4.299288 12.206268 6.311833 2.880785 5.126869 4.883081 2.454101 3.715910 7.333642 0.000000 7.683780 8.041769 1.109408 2.180832 2.188106 2.803821 2.767190 4.271186 3.735137 3.076511 4.871464 4.783206 4.319206 5.747244 5.493147 6.761274 6.970528 7.421393 7.501969 8.055507 0.000000 7.238944 8.141930 1.108864 2.184223 2.184584 2.809974 2.836627 4.246351 3.235434 3.867332 4.545934 5.200559 3.174932 5.677452 5.007476 6.397412 6.931347 7.249332 6.872117 8.284000 1.773618 0.000000 9.568584 9.744887 2.181634 1.110862 2.817330 2.180443 4.263678 2.812295 4.952636 5.233573 6.440986 3.516956 4.692547 7.317188 7.196113 8.599465 8.701174 9.279039 9.283342 9.559188 3.097188 2.538452 0.000000 9.899809 9.644576 2.175397 1.108718 2.804356 2.188465 4.202724 2.868856 5.279381 4.663909 6.661280 2.881600 5.520749 7.355657 7.531285 8.862131 8.716938 9.400538 9.751860 9.343562 2.534122 3.094188 1.776443 0.000000 7.743913 7.290490 2.181094 2.825447 1.106430 4.261295 2.192309 5.309383 2.761685 3.454429 4.232398 5.834820 2.742984 4.911782 5.256974 6.591020 6.322080 7.054701 7.772861 7.060244 3.095138 2.518739 2.602518 3.149179 0.000000 8.233911 7.244678 2.173235 2.771978 1.109565 4.220647 2.157596 5.276650 3.387674 2.602367 4.646023 5.402477 4.046809 5.057915 5.789350 7.016810 6.434213 7.304315 8.403408 6.848020 2.548188 3.087796 3.089190 2.530195 1.771574 0.000000 9.865133 10.632571 2.821351 2.179850 4.265719 1.110505 5.263550 2.181520 6.127343 5.617654 7.346742 2.822880 6.315351 8.311188 7.811202 9.104742 9.536263 9.901530 9.422088 10.628670 2.593102 3.161951 3.095145 2.525694 4.802526 4.423656 0.000000 9.444407 10.652687 2.770211 2.172781 4.229131 1.109840 5.250052 2.179058 5.778920 6.036838 7.072093 3.533119 5.541982 8.206775 7.405180 8.764439 9.447348 9.705109 8.846484 10.756075 3.081731 2.544801 2.544275 3.094507 4.428914 4.734354 1.776496 0.000000 11.615494 12.236193 4.252201 2.832079 5.300652 2.181429 6.694126 1.109453 7.370293 7.507214 8.818968 2.181823 7.010190 9.792318 9.394420 10.798868 11.145002 11.610483 11.111961 12.093895 4.794691 4.419310 2.587759 3.203420 5.188089 5.452408 3.095471 2.530901 0.000000 11.854143 12.831342 4.745721 3.535363 6.087150 2.176094 7.317511 1.108584 8.037942 7.920771 9.379189 2.174631 7.839860 10.416661 9.802658 11.157220 11.697698 12.044095 11.249606 12.794960 4.923474 4.861521 3.788972 3.887673 6.247226 6.251038 2.527846 2.443920 1.774948 0.000000 5.466621 4.435510 4.221343 5.625674 3.509100 6.613143 2.199355 8.042947 2.719719 1.101193 2.615703 8.368776 4.235195 2.669473 3.528831 4.265840 3.599217 4.309007 6.011273 4.505279 3.838518 4.528975 6.193845 5.693810 4.343759 3.688720 6.391800 6.771043 8.438251 8.757656 0.000000 6.884134 6.175863 3.050903 4.252036 2.701508 5.167538 2.165982 6.528912 3.319738 1.108274 3.910931 6.713272 4.611202 4.260717 4.795655 5.774510 5.347061 6.023912 7.153833 6.066422 2.440076 3.678586 5.006329 4.168066 3.770473 2.630766 4.841754 5.518919 7.036948 7.251534 1.790062 0.000000 7.051410 5.183907 3.992591 5.087903 2.918232 6.316619 2.183473 7.558569 3.232920 1.109039 3.668353 7.630562 4.595880 3.487331 4.900146 5.750521 4.621610 5.647468 7.603140 4.736991 3.793508 4.650731 5.575114 4.864941 3.698221 2.587455 6.197234 6.717477 7.891684 8.424002 1.789193 1.774208 0.000000 12.155464 11.933163 4.371869 2.930059 5.098808 2.904696 6.529609 2.207571 7.578424 6.918887 8.982554 1.105157 7.667010 9.672537 9.816866 11.161884 11.038501 11.728788 11.911107 11.553777 4.628294 5.093833 3.145352 2.329986 5.250509 4.725732 3.238657 3.923252 2.537495 3.106673 7.949758 6.322367 7.017855 0.000000 12.294266 12.451163 4.770820 3.546671 5.833452 2.838934 7.080612 2.197694 8.146835 7.269613 9.445987 1.106803 8.362167 10.215442 10.120768 11.418869 11.505076 12.066086 11.954310 12.197023 4.665486 5.406525 4.145064 3.133933 6.233957 5.549147 2.614377 3.816695 3.107328 2.556757 8.189636 6.459383 7.519100 1.786380 0.000000 13.377642 13.543261 5.685403 4.210535 6.649766 3.550696 8.056937 2.201124 9.021945 8.481290 10.428014 1.105666 8.983483 11.230082 11.129505 12.489771 12.580901 13.170066 12.982281 13.240154 5.881465 6.205946 4.366176 3.908191 6.771256 6.408137 3.819333 4.361213 2.542739 2.494386 9.464037 7.807875 8.679222 1.783274 1.787470 0.000000 4.870824 6.389644 4.120212 5.317303 3.839440 6.093142 3.292964 7.403140 2.180262 4.597628 2.799637 8.438590 1.107038 4.093951 2.809429 4.110831 5.067150 5.087438 4.575816 6.881519 4.658525 3.364946 5.208389 6.116370 3.648440 4.906604 6.501714 5.584001 7.298345 7.973205 4.698881 5.132984 5.373816 8.208971 8.744328 9.386489 0.000000 5.571006 5.821054 4.636565 5.703941 3.782533 6.806284 3.267993 7.992727 2.179772 4.617782 2.819860 8.843553 1.107508 3.634591 3.418418 4.550437 4.711081 5.105447 5.665542 6.042258 5.328071 4.209362 5.407369 6.305560 3.284566 4.662645 7.318914 6.503926 7.763365 8.735233 4.824129 5.403587 5.065526 8.403940 9.243304 9.762403 1.771657 0.000000 6.448365 6.991294 3.080526 4.013307 2.596560 5.048713 2.711699 6.214495 2.201570 4.229667 3.505929 7.126809 1.101362 4.555834 4.117305 5.481401 5.814294 6.212741 6.284047 7.123771 3.932040 2.580947 3.704912 4.736989 2.051501 3.620980 5.632599 4.743172 5.999993 6.945931 4.731712 4.703427 4.798958 6.764622 7.553226 8.038153 1.780296 1.790844 0.000000 5.319619 2.785974 5.576898 6.879906 4.309374 8.149283 3.009545 9.473118 2.725032 2.973257 2.168503 9.855573 3.873579 1.093115 3.435849 3.915515 2.195571 3.456794 6.195762 2.576691 5.687455 5.745934 7.051557 6.986495 4.558314 4.542319 8.240558 8.233571 9.586517 10.315136 2.678429 4.073213 2.895161 9.255872 9.922209 10.892155 4.563061 3.795732 4.609903 0.000000 2.778535 5.320792 5.157088 6.612540 4.949631 7.239577 3.822557 8.718192 2.734474 4.484617 2.175185 9.675687 2.932732 3.439995 1.093501 2.190180 3.917018 3.454439 2.570426 6.196908 5.214596 4.514767 6.834498 7.307330 5.205046 5.885689 7.316642 6.758081 8.859204 9.188291 4.054585 4.997447 5.404448 9.518483 9.741177 10.705762 2.304430 3.455836 3.835302 4.332348 0.000000 2.578170 2.580603 8.571975 10.090856 7.816700 10.986314 6.312021 12.485415 5.445734 6.173444 3.941367 13.151619 6.202869 3.451805 3.451854 2.179171 2.179174 1.092427 4.037968 4.040552 8.450075 8.311706 10.368874 10.466579 8.141890 8.357242 10.919868 10.743904 12.687618 13.086489 5.231924 6.974723 6.578348 12.793877 13.096255 14.232723 6.091217 6.108573 7.279345 4.363154 4.358569 0.000000 2.047190 6.791175 8.617279 10.038198 8.583059 10.387974 7.400291 11.857356 6.347297 7.743663 5.370031 12.924959 6.434689 6.108223 3.956355 3.331522 5.706375 4.421190 1.100135 8.123367 8.502251 7.879289 10.309708 10.787021 8.861904 9.489474 10.333742 9.744267 12.053874 12.121110 7.006979 8.161379 8.640741 12.916462 12.894313 13.934293 5.601187 6.693493 7.335401 7.191142 3.664333 4.503743 0.000000 2.133777 6.366076 7.349000 8.721583 7.246362 9.172689 6.174451 10.600339 4.993173 6.810621 4.225261 11.706556 4.811698 5.179744 2.868036 2.778297 5.113306 4.086275 1.107833 7.537468 7.424886 6.552990 8.860225 9.516577 7.374601 8.221947 9.273773 8.512445 10.681103 10.936047 6.255547 7.312424 7.700147 11.643027 11.797559 12.693315 3.925486 5.021287 5.695860 6.198141 2.371087 4.533647 1.804519 0.000000 2.133872 6.374037 6.946227 8.374125 7.029151 8.691789 5.902090 10.185695 5.005363 6.214912 4.224786 11.206286 5.249227 5.183208 2.872392 2.782731 5.119128 4.092232 1.107770 7.545716 6.755204 6.245479 8.735456 9.101123 7.419748 7.921913 8.580394 8.099455 10.452344 10.459049 5.551795 6.515290 7.192324 11.213715 11.132873 12.229156 4.454739 5.751686 6.066719 6.207293 2.360890 4.541420 1.804469 1.808888 0.000000 6.368344 2.133883 7.490996 8.743405 6.247941 10.001549 5.007681 11.304912 5.000704 4.327078 4.219413 11.474587 6.240275 2.865322 5.180163 5.114938 2.778665 4.088418 7.541793 1.107836 7.384659 7.819941 9.038333 8.646042 6.641210 6.179608 9.932798 10.215291 11.526073 12.159879 3.794451 5.247993 3.884598 10.819831 11.401984 12.512336 6.869188 6.135406 6.961197 2.374931 6.202377 4.539812 8.383861 7.797257 7.592545 0.000000 6.368562 2.134346 7.863932 9.074301 6.491444 10.418512 5.327408 11.675990 4.989521 5.149441 4.222821 11.960599 5.876121 2.869107 5.178312 5.114469 2.780751 4.088879 7.539762 1.107668 7.999961 8.064700 9.156480 9.080823 6.590697 6.561127 10.534006 10.541351 11.729955 12.567929 4.769318 6.211634 4.765374 11.261980 12.048920 12.963089 6.536163 5.456928 6.638871 2.366156 6.204696 4.538993 8.381561 7.581992 7.802451 1.808360 0.000000 6.791462 2.047293 9.133132 10.397918 7.849069 11.678710 6.589960 12.983381 6.344395 6.069080 5.367596 13.195467 7.393425 3.954196 6.107817 5.706922 3.331005 4.422042 8.124084 1.100141 9.091537 9.373098 10.608662 10.342138 8.111551 7.840331 11.658421 11.833556 13.142788 13.844409 5.479017 7.020548 5.661845 12.518899 13.164764 14.223056 7.949574 7.079366 8.207869 3.670479 7.192283 4.507454 8.833894 8.379703 8.388548 1.804797 1.804627 0.000000 C18H28O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.19139999999987 AuxInfo=1/0/N:12,10,13,19,20,8,6,4,3,5,15,14,18,7,9,11,16,17,1,2/E:(4,5)(11,12)(17,18)(19,20)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:48OOCCCCC3CC3CC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s7;s9;s8;s9;s11;s11;s1s15;s2s14;s16s17;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s10;s10;s10;s12;s12;s12;s13;s13;s13;s14;s15;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5466486 0.1123772 0.0981293 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 77532 LenC2= 12701 LenP2D= 39062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.36D-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= 240 240 241 241 242 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -851.546060584873 -851.691662636873 -0.145602051999 -851.963515943487 -0.271853306615 -851.963266307643 0.000249635844 -851.972333765717 -0.009067458074 -851.973166741134 -0.000832975417 -851.973213910740 -0.000047169606 -851.973220853982 -0.000006943243 -851.973285938440 -0.000065084458 -851.973286189097 -0.000000250656 -851.973286148512 0.000000040585 -851.973286262016 -0.000000113504 -851.973286269756 -0.000000007740 -851.973286270015 -0.000000000259 -851.973286270066 -0.000000000051 -851.973286270049 0.000000000017 -851.973286270 16 8.474669439914e+02 -4.961309324523e+03 1.772038304738e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795782. IVT= 218758 IEndB= 218758 NGot= 939524096 MDV= 398215483 LenX= 398215483 LenY= 398149506 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= 32896 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549591023. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 3.72D+02 1.13D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.22D+02 2.65D+00. 144 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 4.73D-01 8.43D-02. 144 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 2.74D-04 1.33D-03. 65 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 2.74D-08 1.06D-05. 5 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 2.13D-12 1.36D-07. 1 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 8.70D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.62D-15 Solved reduced A of dimension 647 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.439 -6.165 223.222 4.544 3.913 146.173 405.111 -20.393 398.605 12.729 9.403 248.916 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4054.200S 2018-03-28T11:08:47.000+02:00 -18.78434 -18.78424 -9.95763 -9.95723 -9.94543 -9.94509 -9.91112 -9.90034 -9.89931 -9.89265 -9.89183 -9.88956 -9.88873 -9.88820 -9.88792 -9.88575 -9.88545 -9.88471 -9.88043 -9.87821 -0.96034 -0.95869 -0.77364 -0.74081 -0.71992 -0.69507 -0.67756 -0.67114 -0.65419 -0.63234 -0.62631 -0.61750 -0.58152 -0.57403 -0.53962 -0.52379 -0.51977 -0.50156 -0.48258 -0.43956 -0.43448 -0.43069 -0.43006 -0.42309 -0.40818 -0.40442 -0.40222 -0.39386 -0.38402 -0.38259 -0.37590 -0.36711 -0.35766 -0.35303 -0.34906 -0.33946 -0.33663 -0.33303 -0.33040 -0.32502 -0.32289 -0.31674 -0.30890 -0.29725 -0.29209 -0.28942 -0.28164 -0.27929 -0.27389 -0.27316 -0.26892 -0.25885 -0.25153 -0.19918 -0.18409 -0.18010 -0.03718 -0.01074 0.00797 0.04560 0.05554 0.07627 0.08541 0.09064 0.09105 0.09886 0.10163 0.10424 0.10928 0.11111 0.12173 0.12991 0.13826 0.13976 0.14157 0.14631 0.15138 0.15419 0.16400 0.16744 0.16812 0.16956 0.17261 0.17351 0.17640 0.17923 0.18166 0.18362 0.19216 0.19289 0.19611 0.20155 0.20816 0.21390 0.22221 0.22269 0.22575 0.23089 0.23211 0.23712 0.23844 0.24743 0.24910 0.25428 0.26048 0.26909 0.27244 0.27995 0.28305 0.29238 0.29538 0.29961 0.30543 0.30916 0.31451 0.31747 0.31850 0.32155 0.33475 0.34271 0.34732 0.35277 0.35581 0.36224 0.36829 0.37434 0.38747 0.39399 0.40190 0.41381 0.41676 0.41917 0.42245 0.43176 0.44185 0.44673 0.44759 0.45420 0.45589 0.46632 0.47100 0.48734 0.49369 0.50328 0.51081 0.52550 0.52881 0.54471 0.55294 0.55865 0.58221 0.58958 0.60731 0.60867 0.63412 0.64397 0.66429 0.68853 0.68970 0.71196 0.74309 0.76501 0.77603 0.80511 0.80796 0.81874 0.84171 0.85703 0.86552 0.87682 0.89614 0.90869 0.91776 0.94976 0.95244 0.95660 0.97522 0.98069 0.99230 1.00755 1.02696 1.03792 1.04850 1.05341 1.05398 1.05898 1.07028 1.07568 1.08529 1.09285 1.09409 1.10219 1.10882 1.12175 1.13926 1.14657 1.14949 1.16269 1.16630 1.17875 1.18017 1.23021 1.23542 1.24146 1.26040 1.27682 1.28893 1.30843 1.33446 1.34324 1.36499 1.41455 1.48327 1.50869 1.76385 1.82946 22.32296 22.49532 22.51617 22.52005 22.52816 22.55524 22.57560 22.60888 22.62960 22.64359 22.65574 22.66589 22.68484 22.69575 22.71113 22.72027 22.78858 22.80967 41.55374 41.58028 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.270877 -0.270063 -0.375798 -0.368082 -0.546206 -0.367189 0.285666 -0.369602 0.086683 -0.835333 0.440181 -0.692985 -0.830216 -0.566493 -0.610982 0.360397 0.360335 -0.515784 -0.536924 -0.537382 0.198393 0.205221 0.187016 0.203497 0.214070 0.195942 0.188201 0.196942 0.193586 0.200728 0.256877 0.222922 0.218950 0.219079 0.207842 0.213872 0.226120 0.238441 0.232192 0.256806 0.245355 0.273359 0.244026 0.218553 0.219952 0.218743 0.220112 0.243858 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 O O C C C C C C C C C C C C C C C C C C -0.270877 -0.270063 0.027815 0.022431 -0.136194 0.017955 0.285666 0.024712 0.086683 -0.136585 0.440181 -0.052193 -0.133463 -0.309687 -0.365627 0.360397 0.360335 -0.242424 0.145606 0.145332 0.00000 1.12052198e+00 -6.26803215e-02 2.31393142e-01 2.68439352e+02 -6.16519112e+00 2.23221584e+02 4.54386655e+00 3.91301418e+00 1.46173200e+02 -6.2742 -2.0524 -0.0009 -0.0006 -0.0004 3.8271 14.6536 20.2501 28.2232 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2653 20.0421 28.2046 36.1362 69.6012 74.7255 87.9940 96.3947 101.0195 106.8149 117.4313 139.0491 147.4568 162.5575 176.4540 185.1751 191.9114 211.7485 243.3433 252.3001 260.8618 277.7205 291.1990 301.5138 315.8908 335.2455 354.6590 390.2731 424.8188 450.8997 472.8715 478.4927 540.3794 559.7716 571.1063 605.4917 625.2539 630.6215 699.6065 722.3713 749.7930 767.2554 789.3681 840.5808 849.0977 861.9289 864.5202 868.9361 877.8369 915.1509 960.0219 974.9756 979.8440 986.6890 996.1960 1004.4370 1029.2150 1039.7971 1044.9590 1050.0719 1059.5177 1095.2785 1096.5660 1111.8627 1113.1023 1113.5831 1130.4347 1144.6766 1159.7389 1161.5553 1178.6758 1184.8986 1225.7903 1239.1453 1252.2508 1267.4213 1274.8641 1286.3444 1290.4353 1304.5889 1323.3468 1334.6358 1339.3623 1354.6631 1385.8434 1387.8111 1393.0307 1394.4957 1413.6971 1442.0297 1445.7970 1456.5575 1458.7865 1459.5996 1462.5360 1464.3885 1465.5603 1466.7850 1468.2513 1470.2480 1472.2643 1472.5189 1478.2310 1479.9545 1481.5946 1487.9415 1501.4261 1589.2850 1608.5435 1665.8316 2950.2896 2955.4125 2955.6194 2955.7015 2956.0562 2964.2911 2966.6263 2970.3610 2974.0412 2975.1171 2992.9996 3007.4921 3017.5211 3021.0465 3028.1339 3037.5663 3042.0841 3042.2639 3045.7759 3068.5382 3075.3588 3099.0959 3099.8013 3120.5338 3120.7068 3161.3070 3167.3438 3185.0938 2.5748 4.0974 3.7188 2.9432 2.9550 2.8257 3.1844 3.0502 1.6222 3.3977 1.3121 2.2567 1.9167 2.7069 1.3499 1.8305 1.6736 1.5374 1.4905 2.2309 2.0585 2.1028 3.0654 2.8793 2.5728 3.3435 4.3574 2.3224 2.8459 2.9948 5.9863 3.1989 4.3354 4.0016 3.6304 4.7920 3.3472 3.7231 1.9349 1.1043 1.1940 2.6173 1.4558 1.5068 1.4329 2.2290 1.8195 6.4022 1.5452 2.4358 1.7693 5.8689 1.7749 1.4800 2.8118 3.1235 1.9955 1.8978 1.5882 1.7225 2.2325 1.9768 2.3213 1.2591 1.2599 2.0536 1.9857 2.1768 1.6029 1.3950 1.6534 2.1649 1.3366 1.8862 1.6211 1.2698 1.3595 1.1183 1.1307 1.3678 4.5720 1.4466 1.4876 1.5066 8.9793 1.2183 1.2249 1.2252 1.9311 1.2140 1.4942 1.0952 1.1220 1.5319 1.1402 1.0530 1.0517 1.0636 1.0685 1.0654 1.0619 1.0548 1.0585 1.1114 1.3806 1.0590 1.0881 6.5207 6.7006 6.9962 1.0598 1.0375 1.0353 1.0583 1.0353 1.0592 1.0619 1.0396 1.0604 1.0385 1.0950 1.0985 1.1002 1.0960 1.1017 1.0967 1.1038 1.1038 1.1036 1.0994 1.0997 1.0956 1.0958 1.0992 1.0991 1.0898 1.0910 1.0926 0.0003 0.0010 0.0017 0.0023 0.0084 0.0093 0.0145 0.0167 0.0098 0.0228 0.0107 0.0257 0.0246 0.0421 0.0248 0.0370 0.0363 0.0406 0.0520 0.0837 0.0825 0.0956 0.1532 0.1542 0.1513 0.2214 0.3229 0.2084 0.3026 0.3587 0.7887 0.4315 0.7459 0.7388 0.6977 1.0351 0.7710 0.8724 0.5580 0.3395 0.3955 0.9078 0.5344 0.6273 0.6087 0.9757 0.8012 2.8481 0.7016 1.2019 0.9608 3.2870 1.0040 0.8490 1.6441 1.8567 1.2454 1.2089 1.0218 1.1191 1.4766 1.3972 1.6446 0.9171 0.9197 1.5004 1.4951 1.6805 1.2702 1.1090 1.3534 1.7908 1.1833 1.7064 1.4978 1.2018 1.3018 1.0903 1.1093 1.3716 4.7174 1.5181 1.5723 1.6290 10.1606 1.3825 1.4004 1.4037 2.2739 1.4874 1.8402 1.3689 1.4068 1.9229 1.4370 1.3305 1.3309 1.3482 1.3572 1.3569 1.3561 1.3476 1.3627 1.4342 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