Gaussian 09 GINC-KIMIK2033 CBGUSER 000233555 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 324.2442999999998 0 1 AuxInfo=1/0/N:20,23,26,16,17,18,19,24,25,11,12,13,14,21,22,7,9,15,4,5,10,6,8,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,23.3,24.1,25.1/rA:44OO1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s1s2s5;s5;s3s6;s7;s7;s9;s9;s10;s11;s12;s13;s14;s16s17;s15;s15;s18s19;s21;s22;s24s25;s4;s5;s6;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10350.inp" -scrdir="/scratch/" chk=000233555.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 000233555 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 24 25 25 26 6 8 8 10 5 6 7 27 8 9 28 10 29 11 12 13 14 15 16 30 17 31 18 32 19 33 21 22 20 34 20 35 23 36 23 37 38 24 39 25 40 41 26 42 26 43 44 1.4463 1.4017 1.1957 1.2078 1.5519 1.554 1.5086 1.1206 1.5262 1.5076 1.1225 1.5416 1.1126 1.4022 1.4039 1.4026 1.4027 1.4918 1.3983 1.0894 1.3965 1.0904 1.3979 1.0884 1.3966 1.0965 1.4028 1.4036 1.3977 1.0895 1.3992 1.0898 1.3982 1.0888 1.399 1.0897 1.0888 1.3965 1.0913 1.3975 1.0934 1.0884 1.4001 1.0893 1.3981 1.0895 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 5 6 6 7 4 4 4 8 8 9 1 1 1 4 4 10 4 4 11 1 1 2 5 5 13 3 3 6 7 7 16 7 7 17 9 9 18 9 9 19 10 10 21 11 11 20 12 12 20 13 13 23 14 14 23 16 16 17 15 15 24 15 15 25 18 18 19 21 21 26 22 22 26 24 24 25 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 8 6 7 27 7 27 27 8 9 28 9 28 28 4 10 29 10 29 29 11 12 12 2 5 5 13 14 14 6 15 15 16 30 30 17 31 31 18 32 32 19 33 33 21 22 22 20 34 34 20 35 35 23 36 36 23 37 37 17 38 38 24 39 39 25 40 40 19 41 41 26 42 42 26 43 43 25 44 44 111.6069 104.7382 112.3657 108.9146 111.6181 109.6897 109.3945 105.3017 112.4136 110.2326 111.7333 107.3704 109.6084 107.6861 107.2825 103.9282 111.5941 113.9981 111.753 119.5513 120.8278 119.6207 118.0483 110.0317 131.8312 119.4014 120.7053 119.8912 121.6175 122.6985 115.6839 120.0636 120.3481 119.5861 120.0926 120.1353 119.7721 119.8954 120.4226 119.6818 119.9044 120.3797 119.7157 121.9809 118.0715 119.9397 120.2103 119.7868 120.0027 120.1912 119.8375 119.9713 120.2121 119.7859 120.0017 120.2447 119.6646 120.0905 119.8214 120.1285 120.05 119.83 120.6985 119.4691 120.0184 119.4942 120.487 119.8521 120.0889 120.0587 120.1512 119.904 119.9447 119.9433 119.9078 120.1485 120.1119 119.9037 119.9844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 8 8 8 6 6 6 6 6 7 7 7 27 27 27 5 5 5 7 7 7 27 27 27 5 5 6 6 27 27 4 4 9 9 28 28 4 4 8 8 28 28 1 1 4 4 29 29 4 4 12 12 4 4 11 11 5 5 14 14 5 5 13 13 3 3 6 6 7 7 30 30 7 7 31 31 9 9 32 32 9 9 33 33 10 10 22 22 10 10 21 21 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 37 15 15 39 39 15 15 40 40 21 21 42 42 22 22 43 43 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 6 6 6 8 8 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 4 10 29 2 5 8 9 28 8 9 28 8 9 28 1 10 29 1 10 29 1 10 29 11 12 11 12 11 12 1 2 1 2 1 2 13 14 13 14 13 14 3 15 3 15 3 15 16 30 16 30 17 31 17 31 18 32 18 32 19 33 19 33 21 22 21 22 20 34 20 34 20 35 20 35 23 36 23 36 23 37 23 37 24 39 24 39 25 40 25 40 17 38 17 38 16 38 16 38 19 41 19 41 18 41 18 41 26 42 26 42 26 43 26 43 25 44 25 44 24 44 24 44 7.1082 -113.141 128.3663 179.9776 -3.0455 6.181 -115.697 121.694 -115.1634 122.9585 0.3496 123.4657 1.5877 -121.0212 -8.0837 109.4048 -122.8243 113.7517 -128.7598 -0.9889 -124.8361 -7.3476 120.4233 -117.9654 61.8874 124.7137 -55.4335 3.1305 -177.0167 -2.2758 174.1429 120.0421 -63.5393 -119.7443 56.6744 -109.5302 69.9491 132.3237 -48.197 13.43 -167.0907 37.9576 -141.9014 -79.7741 100.367 151.2585 -28.6004 179.9974 0.5431 0.1429 -179.3115 179.9699 -0.045 -0.1775 179.8077 179.5002 -0.6955 0.0166 179.8209 -179.5983 0.5642 -0.1215 -179.9591 148.027 -30.9489 -32.1157 148.9083 0.0038 -179.8417 179.4624 -0.3831 0.0654 179.9909 -179.9198 0.0056 0.0599 179.8423 -179.7458 0.0366 0.1505 -179.681 179.9891 0.1577 -179.3764 0.0669 -0.4191 179.0242 179.8369 0.0555 0.8392 -178.9421 -0.1165 -179.9813 179.7286 -0.1362 0.0819 179.9468 -179.8435 0.0214 -0.0315 179.759 -179.8134 -0.0229 -0.0741 -179.8647 179.7566 -0.0339 -0.2232 179.8522 -179.6734 0.402 -0.6151 179.6158 179.1641 -0.6051 0.4487 -179.6724 -179.6268 0.2522 -0.0278 -179.9067 179.7407 -0.1382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 259 264 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 16091 LenP2D= 50574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 8.04D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00355 0.00426 0.00608 0.00660 0.00882 0.01497 0.01541 0.01713 0.02014 0.02049 0.02054 0.02070 0.02081 0.02086 0.02088 0.02089 0.02095 0.02100 0.02104 0.02107 0.02108 0.02109 0.02112 0.02113 0.02113 0.02114 0.02115 0.02118 0.02120 0.02121 0.02123 0.02209 0.02545 0.03299 0.03763 0.04765 0.04929 0.05085 0.05157 0.05423 0.06430 0.06756 0.08038 0.10928 0.14264 0.15279 0.15909 0.15982 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16003 0.16014 0.16045 0.16161 0.19497 0.21982 0.21992 0.22000 0.22001 0.22009 0.22012 0.22116 0.23401 0.23525 0.23625 0.24370 0.24881 0.25035 0.25369 0.25936 0.26273 0.27735 0.28055 0.28289 0.30562 0.31337 0.31507 0.32266 0.32659 0.32737 0.34217 0.34421 0.34501 0.34765 0.34802 0.34840 0.34850 0.34871 0.34879 0.34889 0.34902 0.34947 0.34963 0.34993 0.35029 0.35211 0.36952 0.41537 0.41623 0.41645 0.41710 0.41772 0.41969 0.44018 0.45184 0.45269 0.45413 0.45535 0.45665 0.45798 0.45852 0.45911 0.46038 0.46104 0.46267 0.48765 0.84978 1.04908 RFO step: Lambda=-2.17062994D-09. 1 2 0.00163940 0.00000072 0.00000042 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.77869 2.67604 2.33576 2.38863 2.97332 2.99302 2.87792 2.08490 2.91574 2.88444 2.09034 2.91754 2.08001 2.67835 2.68593 2.67697 2.68244 2.82896 2.67202 2.07322 2.66664 2.07510 2.67045 2.07317 2.66699 2.07365 2.68866 2.68899 2.67046 2.07053 2.67490 2.07044 2.67057 2.07066 2.67384 2.07061 2.07022 2.66676 2.06987 2.65938 2.06921 2.07074 2.67250 2.06950 2.67753 2.06965 2.07056 1.94602 1.81439 1.98284 1.89538 1.96704 1.90771 1.89387 1.84972 2.00251 1.90001 1.97784 1.84175 1.88445 1.87465 1.90615 1.85257 1.93517 1.94848 1.94325 2.10121 2.10976 2.07211 2.12177 1.91642 2.24321 2.08719 2.11575 2.07999 2.08776 2.12659 2.06806 2.10726 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-0.00004 0.00002 0.00002 -0.00008 0.00005 -0.00006 0.00004 0.00004 0.00004 -0.00009 -0.00003 -0.00007 0.00004 0.00010 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00007 -0.00008 0.00001 -0.00008 0.00001 0.00007 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00080 -0.00069 -0.00075 0.00030 0.00033 -0.00071 -0.00060 -0.00063 -0.00079 -0.00068 -0.00071 -0.00078 -0.00067 -0.00070 0.00092 0.00080 0.00091 0.00103 0.00092 0.00102 0.00103 0.00091 0.00102 -0.00018 -0.00007 -0.00029 -0.00018 -0.00025 -0.00014 0.00028 0.00032 0.00016 0.00020 0.00020 0.00024 -0.00069 -0.00065 -0.00061 -0.00057 -0.00066 -0.00062 0.00097 0.00092 0.00102 0.00096 0.00094 0.00089 0.00008 0.00008 -0.00003 -0.00002 -0.00009 -0.00008 0.00002 0.00002 0.00005 0.00004 0.00002 0.00001 -0.00005 -0.00006 -0.00001 -0.00002 -0.00009 -0.00009 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00004 -0.00001 -0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 2.77875 2.67598 2.33578 2.38863 2.97332 2.99302 2.87790 2.08489 2.91572 2.88443 2.09034 2.91753 2.08000 2.67835 2.68593 2.67695 2.68245 2.82894 2.67201 2.07322 2.66664 2.07511 2.67046 2.07317 2.66698 2.07365 2.68866 2.68899 2.67046 2.07053 2.67489 2.07044 2.67056 2.07066 2.67384 2.07061 2.07022 2.66676 2.06987 2.65937 2.06921 2.07074 2.67250 2.06950 2.67753 2.06964 2.07056 1.94606 1.81444 1.98290 1.89528 1.96704 1.90767 1.89389 1.84975 2.00244 1.90005 1.97778 1.84179 1.88449 1.87470 1.90606 1.85254 1.93510 1.94852 1.94336 2.10120 2.10978 2.07210 2.12177 1.91646 2.24317 2.08726 2.11567 2.08000 2.08767 2.12659 2.06814 2.10727 2.08396 2.09194 2.10548 2.09288 2.08483 2.10509 2.08786 2.09022 2.09718 2.09385 2.09213 2.14424 2.05756 2.08132 2.09631 2.09150 2.09538 2.09778 2.09136 2.09404 2.09440 2.09224 2.09652 2.10191 2.08722 2.09404 2.08743 2.09825 2.09750 2.09690 2.11196 2.07417 2.10247 2.06194 2.11877 2.08779 2.09757 2.09780 2.09751 2.09095 2.09473 2.09396 2.09459 2.09463 2.09415 2.09405 2.09499 0.20961 -1.89020 2.29612 3.05850 -0.14221 0.10469 -2.09132 2.07843 -2.03976 2.04742 -0.06602 2.13438 -0.06162 -2.17506 -0.18690 1.89442 -2.21097 1.96794 -2.23394 -0.05614 -2.20789 -0.12658 2.05122 -2.01875 1.10736 2.20630 -0.95078 0.09108 -3.06600 0.01447 3.09168 2.22547 -0.98052 -1.99933 1.07788 -1.87431 1.24313 2.28106 -0.88469 0.24765 -2.91810 0.54709 -2.63614 -1.51527 1.58469 2.58720 -0.59603 3.12273 -0.01328 -0.00371 -3.13972 -3.12371 0.01556 0.00265 -3.14127 3.11425 -0.03404 -0.00367 3.13122 -3.11632 0.03446 0.00121 -3.13120 2.98423 -0.14439 -0.11475 3.03981 0.00255 -3.13819 3.13854 -0.00221 -0.00043 3.13969 -3.13971 0.00040 0.00244 3.13781 -3.13244 0.00293 0.00250 -3.13243 3.13491 -0.00001 -3.12895 -0.00635 -0.00049 3.12211 3.13742 -0.00636 0.00831 -3.13547 -0.00027 -3.14105 3.14047 -0.00031 -0.00078 3.14000 -3.14089 -0.00012 0.00128 3.13580 -3.13407 0.00045 -0.00375 -3.13826 3.13115 -0.00336 -0.00809 3.13529 -3.13110 0.01228 -0.00752 3.13308 3.13633 -0.00626 0.00893 -3.13335 -3.13446 0.00645 -0.00112 3.14116 3.14147 0.00056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.005942 0.001639 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.082072e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 24 25 25 26 6 8 8 10 5 6 7 27 8 9 28 10 29 11 12 13 14 15 16 30 17 31 18 32 19 33 21 22 20 34 20 35 23 36 23 37 38 24 39 25 40 41 26 42 26 43 44 1.4704 1.4161 1.236 1.264 1.5734 1.5838 1.5229 1.1033 1.5429 1.5264 1.1062 1.5439 1.1007 1.4173 1.4213 1.4166 1.4195 1.497 1.414 1.0971 1.4111 1.0981 1.4131 1.0971 1.4113 1.0973 1.4228 1.4229 1.4131 1.0957 1.4155 1.0956 1.4132 1.0957 1.4149 1.0957 1.0955 1.4112 1.0953 1.4073 1.095 1.0958 1.4142 1.0951 1.4169 1.0952 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 5 5 6 6 7 4 4 4 8 8 9 1 1 1 4 4 10 4 4 11 1 1 2 5 5 13 3 3 6 7 7 16 7 7 17 9 9 18 9 9 19 10 10 21 11 11 20 12 12 20 13 13 23 14 14 23 16 16 17 15 15 24 15 15 25 18 18 19 21 21 26 22 22 26 24 24 25 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 8 6 7 27 7 27 27 8 9 28 9 28 28 4 10 29 10 29 29 11 12 12 2 5 5 13 14 14 6 15 15 16 30 30 17 31 31 18 32 32 19 33 33 21 22 22 20 34 34 20 35 35 23 36 36 23 37 37 17 38 38 24 39 39 25 40 40 19 41 41 26 42 42 26 43 43 25 44 44 111.4989 103.9568 113.6082 108.5975 112.703 109.3038 108.5106 105.9814 114.7356 108.8624 113.3218 105.5243 107.971 107.4097 109.2141 106.1446 110.8769 111.6396 111.3402 120.3903 120.8805 118.7233 121.5684 109.8026 128.5263 119.5874 121.2238 119.1745 119.6196 121.8445 118.4914 120.7372 119.4028 119.8593 120.6347 119.9124 119.4527 120.6132 119.6258 119.7599 120.1596 119.9692 119.8691 122.8539 117.8907 119.2513 120.1094 119.8342 120.0564 120.1941 119.8262 119.9796 120.0005 119.8763 120.1222 120.4308 119.5883 119.9799 119.6011 120.2209 120.178 120.1438 121.0055 118.842 120.4623 118.1409 121.3967 119.621 120.1822 120.1955 120.178 119.8029 120.019 119.9754 120.011 120.0135 119.9859 119.9799 120.0342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 8 8 8 6 6 6 6 6 7 7 7 27 27 27 5 5 5 7 7 7 27 27 27 5 5 6 6 27 27 4 4 9 9 28 28 4 4 8 8 28 28 1 1 4 4 29 29 4 4 12 12 4 4 11 11 5 5 14 14 5 5 13 13 3 3 6 6 7 7 30 30 7 7 31 31 9 9 32 32 9 9 33 33 10 10 22 22 10 10 21 21 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 37 15 15 39 39 15 15 40 40 21 21 42 42 22 22 43 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 6 6 6 8 8 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 4 10 29 2 5 8 9 28 8 9 28 8 9 28 1 10 29 1 10 29 1 10 29 11 12 11 12 11 12 1 2 1 2 1 2 13 14 13 14 13 14 3 15 3 15 3 15 16 30 16 30 17 31 17 31 18 32 18 32 19 33 19 33 21 22 21 22 20 34 20 34 20 35 20 35 23 36 23 36 23 37 23 37 24 39 24 39 25 40 25 40 17 38 17 38 16 38 16 38 19 41 19 41 18 41 18 41 26 42 26 42 26 43 26 43 25 44 25 44 24 44 24 12.056 -108.261 131.6012 175.2224 -8.1669 6.0389 -119.7892 119.1212 -116.8247 117.3472 -3.7424 122.336 -3.4921 -124.5817 -10.7609 108.4961 -126.7314 112.6952 -128.0478 -3.2753 -126.5619 -7.3048 117.4677 -115.6556 63.4509 126.4282 -54.4653 5.2325 -175.661 0.8134 177.1217 127.5009 -56.1908 -114.5643 61.7441 -107.3503 71.2632 130.7301 -50.6563 14.2269 -167.1596 31.29 -151.0921 -86.8768 90.7412 148.1815 -34.2005 178.9146 -0.7655 -0.2109 -179.8911 -178.9706 0.8961 0.1505 -179.9828 178.4306 -1.9528 -0.2116 179.4051 -178.5495 1.9777 0.0697 -179.4031 170.989 -8.2677 -6.5733 174.17 0.1456 -179.8055 179.8243 -0.1268 -0.0246 179.8908 -179.8919 0.0235 0.141 179.7829 -179.4752 0.1667 0.1429 -179.4747 179.6162 -0.0014 -179.2748 -0.3617 -0.0278 178.8854 179.7594 -0.3652 0.4751 -179.6495 -0.016 -179.9679 179.935 -0.017 -0.0439 179.9081 -179.9592 -0.0073 0.0726 179.6673 -179.5683 0.0263 -0.2143 -179.8089 179.4018 -0.1928 -0.4629 179.6391 -179.3994 0.7026 -0.4301 179.5127 179.6986 -0.3586 0.5107 -179.529 -179.5915 0.3688 -0.064 179.9757 179.9931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.2442999999998 AuxInfo=1/0/N:20,23,26,16,17,18,19,24,25,11,12,13,14,21,22,7,9,15,4,5,10,6,8,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,23.3,24.1,25.1/rA:44OO1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s1s2s5;s5;s3s6;s7;s7;s9;s9;s10;s11;s12;s13;s14;s16s17;s15;s15;s18s19;s21;s22;s24s25;s4;s5;s6;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.229451 0.000000 2.740080 4.232611 0.000000 2.423223 3.627425 3.187772 0.000000 2.399894 2.488569 3.676066 1.551950 0.000000 1.446267 3.462919 2.405678 1.553954 2.459753 0.000000 3.452558 4.588358 4.555057 1.508560 2.542841 2.533346 0.000000 1.401678 1.195673 3.419206 2.447026 1.526189 2.355709 3.500612 0.000000 3.481237 3.154095 3.841762 2.542771 1.507613 3.518301 3.646739 2.511202 0.000000 2.406835 4.349232 1.207761 2.560173 3.473848 1.541576 3.702059 3.351274 4.026418 0.000000 4.745727 5.877005 5.325682 2.515650 3.602429 3.642730 1.402207 4.775237 4.340603 4.475700 0.000000 3.619596 4.592255 5.395283 2.533251 3.134774 3.067082 1.403906 3.698972 4.493765 4.488372 2.425509 0.000000 4.770057 4.125665 5.187892 3.534966 2.513204 4.760304 4.254140 3.668849 1.402555 5.339746 4.673352 5.061494 0.000000 3.678861 3.536553 3.147447 3.202211 2.529863 3.752406 4.567130 2.993917 1.402720 3.726566 5.220367 5.515716 2.428107 0.000000 3.672824 5.765930 2.372962 3.494595 4.727149 2.568167 4.228984 4.739991 5.310118 1.491831 4.693983 5.010920 6.528930 5.032325 0.000000 5.848632 6.925034 6.648481 3.803553 4.773278 4.798930 2.426104 5.889651 5.585433 5.717482 1.398319 2.796620 5.748250 6.564699 5.771085 0.000000 4.979227 5.875544 6.702656 3.814019 4.430722 4.377571 2.426365 5.057197 5.704006 5.725843 2.797187 1.396510 6.066654 6.800173 6.029648 2.420071 0.000000 5.892522 5.156528 5.843651 4.717715 3.799963 5.879279 5.513095 4.817584 2.424019 6.197690 5.761790 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2.160758 4.457459 3.558366 2.785732 2.591796 3.438323 5.610500 4.490720 3.907760 3.984277 4.577353 4.636961 5.728932 6.884586 4.796836 7.070627 8.035238 8.115217 2.947818 0.000000 2.025881 4.104221 3.268383 2.249214 3.271966 1.112594 2.591233 3.096012 4.503738 2.210342 3.682304 2.744314 5.658948 4.852795 2.682964 4.599428 3.889627 6.851004 6.203103 4.686359 2.776754 3.887707 7.085309 4.007439 4.841494 4.889306 2.985932 3.800310 0.000000 5.096383 6.233855 5.125606 2.722244 3.828888 3.911260 2.167171 5.102135 4.215793 4.406142 1.089412 3.416429 4.499080 4.914241 4.562354 2.155542 3.886536 5.389384 5.740055 3.407657 3.874009 5.855226 5.951443 4.761786 6.477732 6.012934 2.309533 3.987055 4.156455 0.000000 3.023980 3.857280 5.246611 2.747114 3.006599 2.892957 2.167271 3.124040 4.492235 4.421151 3.415706 1.090417 5.195612 5.456685 5.119504 3.887024 2.156739 6.581796 6.788002 3.409708 4.911009 6.406336 7.272629 6.063143 7.323563 7.175603 3.824176 2.678612 2.546660 4.321415 0.000000 5.097073 4.395997 5.916015 3.723327 2.719821 5.066671 4.067880 3.961792 2.167455 5.886544 4.430062 4.691488 1.088424 3.417568 7.015248 5.303820 5.523200 2.155408 3.886359 5.796596 7.122088 8.228450 3.407508 8.406163 9.363464 9.441792 3.799786 2.333542 5.817319 4.426704 4.886800 0.000000 3.089438 3.360795 2.165132 3.141212 2.749516 3.220162 4.632438 2.773125 2.173882 2.928390 5.409369 5.527813 3.424855 1.096535 4.284149 6.784522 6.877716 3.894882 2.161248 7.421947 5.193616 4.987392 3.415288 6.483355 6.323659 6.968342 2.904313 3.815293 4.326277 5.153310 5.368606 4.328962 0.000000 6.830836 7.914507 7.369904 4.672293 5.661209 5.707270 3.412024 6.862377 6.300148 6.466478 2.157753 3.886101 6.335104 7.227796 6.383357 1.089486 3.408155 7.285269 8.071713 2.159542 5.326120 7.662335 8.099690 5.828954 8.018450 7.206328 4.642590 5.405010 5.541258 2.477433 4.976504 5.891801 7.501584 0.000000 5.468922 6.224091 7.457411 4.688401 5.143040 5.068966 3.413094 5.557201 6.488107 6.480050 3.886977 2.156921 6.845102 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7.125093 4.686431 5.472415 5.619188 2.505280 5.016977 5.842784 7.577764 0.000000 5.529656 6.431112 7.563743 4.734869 5.230346 5.144020 3.450805 5.687054 6.546213 6.550363 3.917299 2.174769 6.831095 7.723104 6.907071 3.438539 1.095631 8.183407 8.938750 2.180352 6.152123 8.318302 9.147013 7.025613 8.979930 8.410193 5.576895 4.594879 4.543572 5.014394 2.496006 6.170697 7.825179 4.346609 0.000000 7.003865 6.022888 7.188617 5.661613 4.720331 6.970012 6.194024 5.823705 3.448193 7.400794 6.267861 7.033297 2.177218 3.924005 8.373377 7.146731 7.826347 1.095745 3.439672 7.881119 8.815948 9.134076 2.179917 9.914610 10.201448 10.562461 5.378954 4.673563 7.842925 5.918018 7.296051 2.503518 5.021291 7.478677 8.604935 0.000000 5.812437 5.360526 4.532527 5.336606 4.737790 5.831862 6.662327 5.120352 3.443533 5.381481 7.068919 7.749386 3.914826 2.172445 6.346937 8.414604 8.992100 3.438406 1.095721 9.291420 7.386747 6.532742 2.179924 8.422039 7.687815 8.560787 4.764896 5.562366 6.923145 6.501192 7.767180 5.011849 2.498830 8.898815 9.853674 4.346960 0.000000 7.076355 8.100509 8.479634 5.465579 6.252804 6.264069 3.942795 7.174966 7.243938 7.397389 3.443504 3.443116 7.274282 8.395240 7.412516 2.180731 2.182386 8.429785 9.412246 1.095515 6.408549 8.722376 9.432525 6.950245 9.126474 8.330819 5.907039 5.699543 5.765721 4.348277 4.344603 6.589114 8.643840 2.513331 2.513676 8.692081 10.333566 0.000000 4.048352 6.171421 4.066419 3.080776 4.605926 2.660869 2.967941 4.976411 5.591099 2.817233 3.261000 3.560153 6.568256 5.907405 2.197629 4.040778 4.283363 7.647709 7.086798 4.496184 1.095330 3.456617 7.878839 2.163906 3.926880 3.433091 3.167630 5.096921 2.137622 3.457990 3.950904 6.691247 5.491665 4.693346 5.062009 8.480862 7.568386 5.379064 0.000000 4.932129 6.656733 2.482199 5.051203 5.928754 4.196330 6.130163 5.794205 6.149739 2.663792 6.577852 7.050802 7.420367 5.415788 2.166449 7.798517 8.198766 7.988063 6.170159 8.535867 3.436791 1.094980 7.438460 3.921511 2.187457 3.447749 4.598954 6.959518 4.619206 6.188232 7.059791 8.126737 4.506306 8.328706 8.987500 9.027470 5.979989 9.527290 4.350570 0.000000 7.273267 6.421449 6.603524 6.271699 5.462912 7.251970 7.243925 6.260525 3.936926 7.179183 7.393410 8.295764 3.441804 3.445290 8.114464 8.533142 9.324993 2.180597 2.182295 9.435799 8.880719 8.511070 1.095788 9.906295 9.580559 10.232354 5.729651 5.891578 8.284566 6.811343 8.468133 4.346175 4.348660 8.864152 10.185591 2.514012 2.513592 10.363793 8.848740 8.148906 0.000000 6.424747 8.605364 5.835467 5.432595 6.993341 5.055821 5.176137 7.414981 7.797424 4.734801 4.939661 5.745259 8.696342 7.945297 3.447312 5.316983 6.071385 9.621568 8.948155 5.875897 2.174164 3.921946 9.738749 1.095134 3.444249 2.179224 5.231549 7.494047 4.527120 4.887249 6.262153 8.850407 7.493601 5.542386 6.781956 10.406963 9.280944 6.468360 2.483915 5.016608 10.598533 0.000000 7.045461 8.994531 4.899690 6.776516 7.959928 6.034925 7.477313 8.020187 8.242390 4.674174 7.571822 8.391088 9.391291 7.623832 3.448706 8.545450 9.277110 9.929791 8.278523 9.351630 3.926989 2.172949 9.422604 3.443868 1.095209 2.181624 6.232497 8.898075 6.126412 7.106868 8.593422 10.013230 6.841744 8.847910 10.074193 10.891977 8.075846 10.194644 5.022063 2.525555 10.058004 4.348977 0.000000 7.617325 9.780457 6.158070 6.915890 8.374542 6.349660 7.099619 8.655846 8.907009 5.428228 6.913109 7.868897 9.918143 8.657827 3.932296 7.524879 8.409976 10.624813 9.459496 8.254245 3.440854 3.437880 10.415082 2.179266 2.182247 1.095693 6.471590 9.105415 6.084866 6.573828 8.269928 10.309028 8.042560 7.670547 9.160872 11.486082 9.506753 8.904906 4.333406 4.356335 11.138549 2.509631 2.513132 0.000000 0.2325474 0.1654122 0.1260844 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= 285 286 287 287 287 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 95866 LenC2= 16048 LenP2D= 50287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 9.17D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 284 284 286 286 287 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1111.03342668673 -1110.98131408691 0.052112599818 -1111.29941593267 -0.318101845760 -1111.31683424994 -0.017418317270 -1111.43864520664 -0.121810956698 -1111.44800554637 -0.009360339724 -1111.44935615254 -0.001350606176 -1111.44965462835 -0.000298475807 -1111.44967467944 -0.000020051094 -1111.44943126701 0.000243412430 -1111.44944368486 -0.000012417847 -1111.44943799569 0.000005689174 -1111.44944498742 -0.000006991732 -1111.44944520112 -0.000000213705 -1111.44944520643 -0.000000005308 -1111.44944520665 -0.000000000214 -1111.44944520669 -0.000000000044 -1111.44944520671 -0.000000000024 -1111.44944521 18 1.107219088143e+03 -6.979212434557e+03 2.565163216657e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.96812464e+00 -3.01066447e-01 -1.95423003e+00 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002472550 -0.005309830 0.005747437 -0.044620671 0.034103391 0.043328762 -0.074266495 -0.019479107 0.009743688 0.002043381 -0.001606658 -0.013362954 0.002084397 0.009389202 0.000456097 0.010335286 -0.008950584 0.008195254 -0.007909952 -0.007499333 -0.003778525 0.030455846 -0.018597993 -0.026317153 0.003073127 0.007653127 0.003766060 0.075852518 0.014588691 -0.007993028 -0.000972301 -0.001528881 -0.004592580 -0.000976896 0.000676253 0.006199242 0.001908817 0.003752800 -0.000769490 0.000544486 -0.009669972 0.005955805 -0.008556568 0.003050306 0.002710281 0.003678081 0.000506436 -0.010902632 0.004532096 0.005308437 0.008680367 -0.002852659 0.008224033 -0.006471935 -0.004643408 -0.008277819 0.000404143 0.009071038 0.005441449 -0.003191683 0.004276714 0.009861354 -0.000409345 -0.008239400 -0.007647173 0.003329326 -0.008872070 -0.000560200 -0.005762522 0.008078091 0.003282445 -0.005938409 -0.004379656 -0.009285880 0.003623853 0.008878084 -0.006516991 -0.004462902 0.004141844 0.005635997 0.008120022 -0.003959506 -0.010340110 0.000064348 -0.004148159 -0.001883992 -0.009261182 -0.003358760 -0.002924105 -0.002509065 -0.001190440 -0.000099907 0.004803466 0.003511931 0.004306341 0.000746167 -0.000396224 0.000752123 -0.000163881 0.001559842 0.000202114 -0.004054692 0.002109126 0.002006483 0.002732854 -0.001580052 0.003654896 -0.002790414 -0.002315695 -0.003271252 0.000241260 0.003779141 0.002263252 -0.001196663 0.000970773 0.003082574 -0.000309840 -0.001300323 0.000832269 0.000674215 -0.004365972 -0.000081743 -0.002717581 0.003133708 0.001279460 -0.002363033 -0.000250999 -0.003850966 0.000937081 0.002665331 -0.002470938 -0.001140218 0.075852518 0.012929484 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1111.46787876733 -1111.46790363690 -0.000024869572 -1111.46790350871 0.000000128191 -1111.46790372944 -0.000000220731 -1111.46790377868 -0.000000049234 -1111.46790378509 -0.000000006412 -1111.46790378576 -0.000000000673 -1111.46790378574 0.000000000029 -1111.46790378576 -0.000000000021 -1111.46790379 9 1.105875112671e+03 -6.921274560699e+03 2.537047256165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809883 -18.772617 -18.761830 -10.029882 -10.005968 -9.982858 -9.944168 -9.939565 -9.939167 -9.935168 -9.934962 -9.934047 -9.930646 -9.929151 -9.928120 -9.923213 -9.923021 -9.922510 -9.922332 -9.922049 -9.922004 -9.908149 -9.907728 -9.906867 -9.905517 -9.901488 -1.012858 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5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13244 0.85919 0.95513 0.90773 1.11706 1.14335 1.14433 0.29036 0.31897 0.33209 1.13255 0.85910 0.98258 0.84336 1.06458 1.11823 1.19054 0.30141 0.36145 0.31884 1.13254 0.85911 0.97629 0.87346 1.05839 1.28863 1.01574 0.22379 0.42000 0.35370 1.17432 0.81385 0.71917 0.68897 0.86992 0.85864 0.89692 0.05121 0.10085 0.17842 1.17427 0.81388 0.72072 0.69589 0.87646 0.92249 0.84874 0.07160 0.22856 0.07310 1.17442 0.81382 0.73828 0.65364 0.90935 0.87975 0.76760 0.18728 0.05237 0.04831 1.17440 0.81391 0.75403 0.40240 0.84778 0.81900 0.91538 -0.02506 0.05170 -0.24103 1.17468 0.81382 0.80447 0.27477 0.77065 0.75395 0.90021 0.10737 0.11687 0.12520 1.17439 0.81392 0.75396 0.39928 0.85299 0.90298 0.82655 -0.07636 -0.21018 0.05173 1.17462 0.81364 0.78922 0.39027 0.85119 0.89839 0.71206 0.04290 0.04749 0.15867 1.17439 0.81401 0.75173 0.56360 0.86809 0.83012 0.91344 0.16496 0.21861 0.14174 1.17437 0.81402 0.74945 0.55917 0.86588 0.82308 0.93029 0.10101 0.14321 0.20545 1.17439 0.81402 0.75226 0.55690 0.88142 0.90057 0.83007 0.15974 0.19526 0.16995 1.17437 0.81396 0.75170 0.58089 0.87131 0.90633 0.84020 0.07038 0.17134 0.19145 1.17436 0.81385 0.75310 0.46364 0.89049 0.90731 0.80919 -0.15579 -0.12331 0.16099 1.17442 0.81413 0.75541 0.53004 0.85696 0.81339 0.93298 0.08177 0.12564 0.13901 1.17442 0.81410 0.75443 0.54035 0.86248 0.82226 0.91851 0.12766 0.19816 0.03649 1.17441 0.81414 0.75516 0.52485 0.86841 0.90278 0.83366 0.05953 0.10152 0.19143 1.17441 0.81412 0.75534 0.53395 0.87831 0.90426 0.82178 0.11604 0.12760 0.12351 1.17442 0.81416 0.75544 0.54018 0.87337 0.82277 0.90550 0.17417 0.18296 0.00015 1.17439 0.81394 0.75406 0.58332 0.88724 0.94163 0.77828 0.06064 0.15520 0.19542 1.17441 0.81400 0.75645 0.55784 0.92852 0.90665 0.76673 0.18882 0.05767 0.19169 1.17442 0.81416 0.75552 0.53692 0.88486 0.88469 0.83176 0.16626 0.01476 0.17842 1.17441 0.81411 0.75504 0.52974 0.91288 0.90688 0.78771 0.17126 -0.01716 0.21546 1.17441 0.81413 0.75535 0.53693 0.88810 0.93775 0.78037 0.00385 0.15064 0.18785 1.17445 0.81412 0.75994 0.53745 0.89859 0.92046 0.77135 0.07005 0.06341 0.21371 0.51498 0.21469 0.50924 0.21588 0.51544 0.21817 0.51507 0.24810 0.51521 0.23294 0.51632 0.25550 0.50980 0.20929 0.51560 0.25276 0.51541 0.25266 0.51612 0.25709 0.51570 0.25515 0.51526 0.25049 0.51569 0.23867 0.50973 0.21065 0.51582 0.25492 0.51495 0.24794 0.51481 0.24739 0.51489 0.24788 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 O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.200643 -0.172639 -0.201661 -0.352274 -0.425714 -0.224830 0.487485 0.158016 0.510733 0.121550 -0.440681 -0.365921 -0.434596 -0.371937 0.306167 -0.223771 -0.248859 -0.225892 -0.249316 -0.243122 -0.344118 -0.342783 -0.241767 -0.250323 -0.229375 -0.223536 0.270335 0.274886 0.266387 0.236828 0.251850 0.228179 0.280917 0.231647 0.231924 0.226790 0.229155 0.234251 0.245639 0.279624 0.229262 0.237107 0.237800 0.237227 0.00000 2.11527916e+00 -4.69285746e-01 -2.27672606e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3765 -1.1928 -5.7869 7.9886 -139.9805 -132.3025 -162.9218 1.8478 10.2160 -1.6351 5.0878 12.7658 -17.8535 1.8478 10.2160 -1.6351 26.5780 -64.3419 -38.8028 51.5726 -0.8459 -60.8354 38.0172 9.9679 -25.9282 33.3245 -5236.9161 -4713.4542 -1864.6242 698.4501 185.8760 481.1801 261.3090 126.8110 82.8485 -1636.6033 -1174.2034 -1211.3017 8.2321 13.9663 241.4515 0 -1111.4679038 4.761E-9 6.011E-6 3.7826467,9.4910295,-13.2736763,1.3737831,7.5953807,-1.2156909 C01 [X(C23H18O3)] 2.1152792 -0.4692857 -2.2767261 @ -0.000019331 0.000011381 0.000006381 -0.000014515 0.000005111 0.000003429 0.000009168 0.000003442 -0.000006944 0.000006245 -0.000002435 -0.000009017 -0.000016931 0.000005168 0.000008651 0.000010265 -0.000001620 -0.000006638 -0.000007581 0.000002668 0.000008420 0.000021548 -0.000024992 -0.000012036 0.000003456 0.000003616 -0.000007853 -0.000017033 -0.000008596 -0.000000690 0.000008239 0.000000297 0.000003678 -0.000001392 -0.000001001 0.000002174 0.000002840 -0.000002758 -0.000001344 -0.000001673 -0.000002758 -0.000006214 0.000002315 0.000002019 -0.000000719 0.000001770 -0.000000033 0.000007460 0.000000380 -0.000001923 0.000006986 -0.000000562 -0.000000571 -0.000004756 0.000002911 0.000001658 -0.000005565 -0.000000338 0.000002138 0.000009245 -0.000001594 0.000000648 0.000003452 -0.000000438 -0.000001526 -0.000002447 0.000004462 0.000002631 -0.000008970 -0.000000252 -0.000003386 0.000001258 0.000000034 0.000001423 -0.000000456 0.000001166 0.000002618 0.000001450 -0.000003592 0.000001012 0.000001467 -0.000000151 -0.000000225 -0.000000397 -0.000005592 0.000000216 0.000004548 0.000002701 0.000001509 0.000002356 -0.000002709 -0.000002324 0.000004632 0.000001508 0.000000703 -0.000000671 -0.000001402 0.000001507 -0.000005789 0.000005212 0.000002200 0.000007268 -0.000002263 -0.000000790 0.000008762 0.000003733 0.000001201 -0.000005006 0.000000717 0.000000607 -0.000009833 0.000002631 0.000000487 0.000010172 0.000000159 -0.000001557 0.000003286 -0.000001451 -0.000000619 -0.000004614 0.000003631 0.000001365 -0.000009298 0.000001272 0.000000839 0.000004941 0.000000830 0.000000080 -0.000002923 0.000001609 0.000000569 0.000002160 324.2442999999998 AuxInfo=1/0/N:20,23,26,16,17,18,19,24,25,11,12,13,14,21,22,7,9,15,4,5,10,6,8,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,23.3,24.1,25.1/rA:44OO1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s1s2s5;s5;s3s6;s7;s7;s9;s9;s10;s11;s12;s13;s14;s16s17;s15;s15;s18s19;s21;s22;s24s25;s4;s5;s6;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000233555 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C23H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 324.2442999999998 0 1 AuxInfo=1/0/N:20,23,26,16,17,18,19,24,25,11,12,13,14,21,22,7,9,15,4,5,10,6,8,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,23.3,24.1,25.1/rA:44OO1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s1s2s5;s5;s3s6;s7;s7;s9;s9;s10;s11;s12;s13;s14;s16s17;s15;s15;s18s19;s21;s22;s24s25;s4;s5;s6;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11284.inp" -scrdir="/scratch/" chk=000233555-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 000233555 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000231 0.000054 0.078116 0.026091 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.232868e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2166.8843474483 296 696 296 90 90 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 44 44 44 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 0 324.2442999999998 AuxInfo=1/0/N:20,23,26,16,17,18,19,24,25,11,12,13,14,21,22,7,9,15,4,5,10,6,8,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,23.3,24.1,25.1/rA:44OO1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s1s2s5;s5;s3s6;s7;s7;s9;s9;s10;s11;s12;s13;s14;s16s17;s15;s15;s18s19;s21;s22;s24s25;s4;s5;s6;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316416 0.000000 2.750215 4.195778 0.000000 2.462577 3.699370 3.269513 0.000000 2.422076 2.506840 3.703727 1.573415 0.000000 1.470418 3.552901 2.431121 1.583836 2.487222 0.000000 3.504822 4.709317 4.656977 1.522930 2.591180 2.586455 0.000000 1.416100 1.236033 3.381360 2.488596 1.542942 2.386146 3.580227 0.000000 3.593695 3.146579 3.997103 2.610612 1.526378 3.623699 3.689224 2.564225 0.000000 2.457635 4.406945 1.264011 2.575841 3.482505 1.543895 3.736453 3.361950 4.135359 0.000000 4.823563 5.988637 5.478539 2.551864 3.651959 3.725659 1.417320 4.859009 4.367152 4.542722 0.000000 3.670597 4.769403 5.486287 2.561534 3.209916 3.122818 1.421334 3.811750 4.555402 4.533426 2.442382 0.000000 4.864357 4.109661 5.379008 3.595581 2.543974 4.857480 4.264949 3.721489 1.416594 5.459819 4.663981 5.071841 0.000000 3.886053 3.562917 3.381627 3.306212 2.567315 3.926142 4.646017 3.091075 1.419486 3.911410 5.268826 5.629718 2.445839 0.000000 3.791532 5.870614 2.415687 3.455077 4.699622 2.613373 4.220832 4.779823 5.321893 1.497018 4.680134 5.065409 6.536788 5.093697 0.000000 5.941590 7.065750 6.819006 3.855644 4.839778 4.902257 2.461029 5.996235 5.610427 5.807785 1.413973 2.823242 5.715670 6.615222 5.804686 0.000000 5.046739 6.063570 6.822195 3.859314 4.512865 4.457781 2.460793 5.180590 5.756242 5.797431 2.821674 1.411125 6.051929 6.904054 6.116910 2.444736 0.000000 6.041516 5.160207 6.110581 4.802799 3.849634 6.019541 5.531312 4.903238 2.458159 6.375861 5.742175 6.436889 1.413142 2.828278 7.394079 6.778033 7.375025 0.000000 5.281941 4.731072 4.451837 4.586969 3.860379 5.293653 5.827515 4.438925 2.453514 5.110626 6.241541 6.882092 2.819141 1.411312 6.154180 7.550419 8.086345 2.444551 0.000000 6.037826 7.101743 7.404613 4.370085 5.194639 5.203203 2.847280 6.133680 6.209835 6.346022 2.449706 2.450316 6.336822 7.333425 6.442143 1.413146 1.415494 7.530451 8.384332 0.000000 4.379689 6.550088 3.706126 3.614944 5.097909 3.013238 3.841070 5.377752 5.902545 2.564433 4.067905 4.574002 6.968825 5.960499 1.422776 4.945747 5.367405 7.926695 7.055573 5.534357 0.000000 4.892919 6.841618 2.840482 4.723190 5.842173 3.901707 5.582502 5.849377 6.230750 2.501758 5.922709 6.483586 7.455709 5.714251 1.422950 7.046965 7.522039 8.132226 6.572006 7.776245 2.455122 0.000000 6.218087 5.423711 5.727645 5.211714 4.367138 6.204213 6.207193 5.197167 2.841145 6.232084 6.451309 7.232932 2.447695 2.452895 7.230304 7.626622 8.297194 1.413206 1.414933 8.476161 7.967562 7.743286 0.000000 5.772538 7.958110 4.867953 4.940297 6.456387 4.423627 4.991822 6.787849 7.181792 3.847657 4.929267 5.694179 8.182556 7.178844 2.456067 5.581999 6.265985 9.062292 8.167013 6.218982 1.411188 2.826825 9.057519 0.000000 6.167230 8.196608 4.245911 5.800104 7.057930 5.068136 6.427883 7.164620 7.454761 3.805104 6.545277 7.314354 8.602497 6.977559 2.456753 7.507722 8.184790 9.245317 7.756294 8.276255 2.831787 1.407281 8.864391 2.451645 0.000000 6.539048 8.689098 5.086353 5.891980 7.323304 5.280262 6.181578 7.570033 7.873904 4.332629 6.120481 6.979267 8.929610 7.627386 2.836609 6.864267 7.638146 9.671106 8.483537 7.589590 2.449073 2.445506 9.469848 1.414227 1.416890 0.000000 3.240104 4.403045 3.105833 1.103280 2.190910 2.209314 2.145556 3.236629 2.587526 2.535569 2.598255 3.449882 3.520442 2.982680 3.196072 4.010191 4.605865 4.498651 4.088908 4.832899 3.460037 4.289938 4.736071 4.666863 5.313019 5.471713 0.000000 3.077071 2.810962 4.769787 2.196493 1.106158 3.220940 2.565967 2.125527 2.143663 4.434193 3.602778 2.832578 2.588795 3.442296 5.565211 4.554389 3.970657 3.997382 4.591823 4.708992 5.759056 6.792839 4.818094 7.089858 7.951127 8.082259 2.939932 0.000000 2.067302 4.253124 3.282329 2.237370 3.295498 1.100696 2.606543 3.157973 4.582711 2.198171 3.722812 2.781395 5.716610 5.005262 2.760226 4.671901 3.958851 6.946237 6.371000 4.771963 2.715587 4.125595 7.228966 4.051273 5.100914 5.072523 2.942311 3.780817 0.000000 5.170113 6.310561 5.283497 2.749801 3.861019 3.983760 2.176972 5.163911 4.231285 4.462937 1.097099 3.437165 4.501019 4.932165 4.494693 2.178902 3.918769 5.378658 5.742885 3.442388 4.013520 5.572703 5.943511 4.776107 6.147525 5.803476 2.331469 4.024262 4.180430 0.000000 3.057432 4.067142 5.304658 2.773470 3.092290 2.926518 2.186925 3.249720 4.578739 4.452341 3.440890 1.098097 5.234372 5.604871 5.189709 3.921301 2.172771 6.639092 6.931591 3.441242 4.891037 6.595441 7.380173 6.107157 7.537718 7.330652 3.828104 2.723399 2.570146 4.349117 0.000000 5.130548 4.361246 6.067350 3.756125 2.738452 5.119411 4.050089 3.982930 2.178716 5.965975 4.407791 4.652400 1.097074 3.440426 6.999572 5.251669 5.457756 2.177061 3.916184 5.727173 7.244560 8.049566 3.440130 8.454107 9.154230 9.337463 3.880405 2.325397 5.826488 4.436874 4.867219 0.000000 3.337373 3.404554 2.391133 3.254131 2.781858 3.420423 4.741635 2.873710 2.185236 3.133613 5.490974 5.684546 3.442521 1.097327 4.379586 6.881280 7.034227 3.925571 2.176802 7.555488 5.416826 4.902800 3.445062 6.640591 6.229663 6.991733 2.977143 3.820121 4.520247 5.191167 5.557540 4.350205 0.000000 6.931211 8.045541 7.557049 4.728215 5.725057 5.817501 3.450235 6.966457 6.315496 6.565256 2.177458 3.918911 6.293592 7.257965 6.408929 1.095679 3.439475 7.205743 8.060538 2.179102 5.487061 7.541175 8.040809 5.911379 7.856980 7.125093 4.686431 5.472415 5.619188 2.505280 5.016977 5.842784 7.577765 0.000000 5.529656 6.431112 7.563742 4.734869 5.230346 5.144020 3.450805 5.687054 6.546212 6.550363 3.917299 2.174770 6.831094 7.723104 6.907070 3.438538 1.095631 8.183407 8.938750 2.180352 6.152123 8.318302 9.147013 7.025613 8.979930 8.410193 5.576895 4.594879 4.543572 5.014394 2.496006 6.170696 7.825179 4.346609 0.000000 7.003865 6.022888 7.188617 5.661613 4.720331 6.970012 6.194024 5.823705 3.448193 7.400795 6.267862 7.033296 2.177218 3.924005 8.373376 7.146732 7.826347 1.095745 3.439672 7.881119 8.815948 9.134077 2.179917 9.914611 10.201447 10.562461 5.378954 4.673563 7.842924 5.918018 7.296052 2.503519 5.021291 7.478678 8.604935 0.000000 5.812437 5.360527 4.532527 5.336607 4.737791 5.831862 6.662327 5.120352 3.443534 5.381481 7.068920 7.749386 3.914827 2.172446 6.346937 8.414604 8.992100 3.438406 1.095721 9.291421 7.386747 6.532742 2.179925 8.422039 7.687815 8.560787 4.764896 5.562366 6.923145 6.501192 7.767181 5.011850 2.498830 8.898815 9.853674 4.346960 0.000000 7.076355 8.100510 8.479634 5.465579 6.252803 6.264069 3.942795 7.174966 7.243938 7.397389 3.443504 3.443116 7.274282 8.395240 7.412516 2.180731 2.182387 8.429784 9.412246 1.095516 6.408549 8.722376 9.432525 6.950245 9.126473 8.330818 5.907039 5.699544 5.765721 4.348277 4.344603 6.589113 8.643840 2.513331 2.513676 8.692081 10.333567 0.000000 4.048352 6.171421 4.066419 3.080776 4.605926 2.660869 2.967941 4.976411 5.591099 2.817233 3.261000 3.560153 6.568256 5.907404 2.197629 4.040778 4.283363 7.647709 7.086798 4.496184 1.095329 3.456617 7.878839 2.163906 3.926880 3.433091 3.167630 5.096922 2.137622 3.457990 3.950905 6.691248 5.491666 4.693347 5.062009 8.480862 7.568386 5.379063 0.000000 4.932129 6.656733 2.482199 5.051202 5.928754 4.196329 6.130162 5.794204 6.149738 2.663791 6.577852 7.050801 7.420367 5.415787 2.166448 7.798516 8.198765 7.988062 6.170159 8.535866 3.436790 1.094980 7.438460 3.921510 2.187457 3.447749 4.598953 6.959518 4.619205 6.188231 7.059791 8.126736 4.506306 8.328706 8.987500 9.027470 5.979989 9.527289 4.350569 0.000000 7.273267 6.421449 6.603523 6.271699 5.462912 7.251970 7.243924 6.260525 3.936927 7.179183 7.393410 8.295763 3.441804 3.445291 8.114464 8.533142 9.324992 2.180596 2.182295 9.435799 8.880718 8.511070 1.095788 9.906295 9.580559 10.232354 5.729651 5.891577 8.284566 6.811343 8.468133 4.346175 4.348660 8.864152 10.185590 2.514011 2.513593 10.363793 8.848740 8.148905 0.000000 6.424747 8.605364 5.835467 5.432595 6.993341 5.055821 5.176137 7.414981 7.797424 4.734801 4.939661 5.745259 8.696343 7.945297 3.447313 5.316983 6.071385 9.621568 8.948155 5.875897 2.174164 3.921946 9.738749 1.095134 3.444249 2.179224 5.231550 7.494048 4.527120 4.887249 6.262154 8.850407 7.493601 5.542386 6.781956 10.406964 9.280944 6.468360 2.483915 5.016608 10.598533 0.000000 7.045460 8.994530 4.899690 6.776516 7.959928 6.034924 7.477313 8.020187 8.242389 4.674173 7.571822 8.391087 9.391291 7.623831 3.448706 8.545450 9.277109 9.929791 8.278522 9.351629 3.926989 2.172948 9.422604 3.443867 1.095209 2.181624 6.232497 8.898075 6.126411 7.106868 8.593422 10.013230 6.841744 8.847910 10.074193 10.891977 8.075845 10.194644 5.022062 2.525555 10.058004 4.348977 0.000000 7.617325 9.780457 6.158070 6.915890 8.374542 6.349659 7.099619 8.655846 8.907009 5.428228 6.913109 7.868896 9.918143 8.657826 3.932297 7.524879 8.409975 10.624813 9.459496 8.254245 3.440855 3.437880 10.415082 2.179266 2.182247 1.095693 6.471591 9.105415 6.084866 6.573827 8.269929 10.309028 8.042560 7.670547 9.160872 11.486083 9.506753 8.904905 4.333406 4.356336 11.138549 2.509630 2.513132 0.000000 C23H18O3 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 0 324.2442999999998 AuxInfo=1/0/N:20,23,26,16,17,18,19,24,25,11,12,13,14,21,22,7,9,15,4,5,10,6,8,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.3,23.3,24.1,25.1/rA:44OO1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s1s2s5;s5;s3s6;s7;s7;s9;s9;s10;s11;s12;s13;s14;s16s17;s15;s15;s18s19;s21;s22;s24s25;s4;s5;s6;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2325474 0.1654122 0.1260844 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= 18528 NPrTT= 95866 LenC2= 16048 LenP2D= 50287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 9.17D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 286 287 287 287 287 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1111.06360054257 -1111.17275901561 -0.109158473042 -1111.24792297825 -0.075163962636 -1110.76087404360 0.487048934651 -1111.43620069390 -0.675326650301 -1111.46427220768 -0.028071513784 -1111.46762185208 -0.003349644394 -1111.46789057067 -0.000268718597 -1111.46791975558 -0.000029184907 -1111.46793536206 -0.000015606478 -1111.46791878925 0.000016572808 -1111.46792975393 -0.000010964680 -1111.46792645323 0.000003300706 -1111.46793023391 -0.000003780682 -1111.46793035368 -0.000000119770 -1111.46793035542 -0.000000001737 -1111.46793035566 -0.000000000240 -1111.46793035569 -0.000000000035 -1111.46793035577 -0.000000000078 -1111.46793036 19 1.105874901630e+03 -6.921274443142e+03 2.537047263708e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 939524096 MDV= 939343123 LenX= 939343123 LenY= 939255066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 5.48D+02 9.15D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.58D+02 2.54D+00. 132 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 5.49D-01 5.99D-02. 132 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 3.14D-04 1.07D-03. 108 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 7.02D-08 2.07D-05. 13 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 7.66D-12 2.37D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 3.02D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.09D-14 Solved reduced A of dimension 652 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.530 12.218 277.864 -12.866 4.676 194.403 460.832 40.843 550.903 -44.608 -0.023 390.813 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8152.900S 2017-12-19T13:39:24.000+01:00 -18.80988 -18.77261 -18.76183 -10.02989 -10.00596 -9.98286 -9.94417 -9.93956 -9.93918 -9.93518 -9.93495 -9.93406 -9.93066 -9.92916 -9.92813 -9.92321 -9.92302 -9.92251 -9.92233 -9.92204 -9.92200 -9.90815 -9.90773 -9.90687 -9.90552 -9.90149 -1.01286 -0.96876 -0.94398 -0.80287 -0.80028 -0.78339 -0.75402 -0.72240 -0.70523 -0.69926 -0.69149 -0.68124 -0.67493 -0.65808 -0.60365 -0.58718 -0.56916 -0.56433 -0.55442 -0.54393 -0.53374 -0.52849 -0.50019 -0.49288 -0.47659 -0.46619 -0.45498 -0.44442 -0.43025 -0.42415 -0.42366 -0.41652 -0.40774 -0.40193 -0.39646 -0.39527 -0.39268 -0.38816 -0.38532 -0.37591 -0.37541 -0.37068 -0.36316 -0.34908 -0.34289 -0.33875 -0.33474 -0.33038 -0.32297 -0.31952 -0.31753 -0.31474 -0.30679 -0.29881 -0.29654 -0.26258 -0.25286 -0.24923 -0.24377 -0.24200 -0.23316 -0.22645 -0.22023 -0.21561 -0.11457 -0.06265 -0.06004 -0.05501 -0.04822 -0.04091 -0.03670 -0.02435 0.03912 0.06588 0.07128 0.07238 0.08130 0.08678 0.09286 0.09792 0.10515 0.11123 0.11512 0.11788 0.12134 0.12439 0.12527 0.13062 0.13299 0.13407 0.14043 0.14226 0.15191 0.15585 0.16296 0.16883 0.17728 0.18181 0.19210 0.19663 0.20404 0.20919 0.21492 0.22395 0.22530 0.22885 0.23270 0.23960 0.24929 0.25611 0.25777 0.25965 0.26314 0.26771 0.27496 0.27871 0.28274 0.28845 0.29258 0.29722 0.29877 0.30540 0.31651 0.32219 0.32766 0.33018 0.33242 0.33938 0.34295 0.34528 0.34674 0.35170 0.35708 0.35915 0.36062 0.36511 0.36788 0.37009 0.37181 0.37859 0.38256 0.38468 0.39010 0.39394 0.39725 0.40094 0.40891 0.40925 0.41469 0.41959 0.42618 0.42753 0.43367 0.43529 0.44817 0.44995 0.45223 0.45562 0.46733 0.47300 0.48601 0.48947 0.49487 0.49872 0.51409 0.52804 0.52924 0.53973 0.55388 0.56025 0.56576 0.57683 0.58980 0.59718 0.60628 0.60815 0.61432 0.61929 0.62374 0.62900 0.63716 0.64796 0.65653 0.66115 0.68275 0.68673 0.69332 0.70433 0.72064 0.73310 0.74961 0.76077 0.76634 0.78607 0.80338 0.81235 0.81755 0.86351 0.86911 0.88435 0.88630 0.89433 0.90605 0.90802 0.91949 0.92197 0.92818 0.95634 0.96233 0.96612 0.97778 0.98441 0.99757 1.01334 1.02840 1.04047 1.05246 1.06856 1.08742 1.09799 1.10966 1.11414 1.12593 1.15184 1.15759 1.16245 1.18606 1.18746 1.20849 1.25494 1.26845 1.29609 1.31579 1.35096 1.37810 1.40774 1.42253 1.43070 1.47618 1.48489 1.54226 1.69632 1.72904 1.81041 22.26614 22.32638 22.34995 22.46503 22.48936 22.51977 22.53264 22.54264 22.55220 22.55870 22.57687 22.60290 22.62824 22.64017 22.65907 22.66726 22.66884 22.69027 22.70454 22.72773 22.75634 22.76655 22.79071 41.52256 41.54726 41.56619 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 O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.200616 -0.172554 -0.201697 -0.352462 -0.425990 -0.224728 0.487584 0.157944 0.510831 0.121580 -0.440587 -0.365858 -0.434494 -0.371857 0.306091 -0.223822 -0.248938 -0.225914 -0.249362 -0.243041 -0.343928 -0.342954 -0.241711 -0.250341 -0.229403 -0.223461 0.270402 0.274937 0.266360 0.236778 0.251839 0.228132 0.280863 0.231644 0.231940 0.226776 0.229165 0.234205 0.245642 0.279654 0.229220 0.237118 0.237812 0.237202 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O C C C C C C C C C C C C C C C C C C C C C C C -0.200616 -0.172554 -0.201697 -0.082061 -0.151053 0.041632 0.487584 0.157944 0.510831 0.121580 -0.203809 -0.114020 -0.206363 -0.090994 0.306091 0.007822 -0.016998 0.000862 -0.020196 -0.008836 -0.098287 -0.063300 -0.012491 -0.013222 0.008408 0.013741 0.00000 1.83103396e+00 1.39182325e+00 -2.14198240e+00 2.69530242e+02 1.22184895e+01 2.77863886e+02 -1.28662526e+01 4.67630417e+00 1.94402779e+02 -7.2436 -0.0002 0.0003 0.0006 2.4552 3.4190 12.4303 25.1281 31.5563 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3906 25.0542 31.5087 32.9857 37.9521 38.4179 73.0857 74.6674 112.6125 142.1469 145.8684 172.7123 186.6928 227.1252 250.2132 259.8093 308.0699 317.6888 333.9586 400.2948 402.3220 403.3856 422.3561 456.5186 469.0171 479.9723 520.4865 548.9108 593.7947 610.7393 613.1453 614.6511 629.0278 654.8739 666.2469 687.4612 698.2615 706.9524 707.6948 721.1272 761.3268 765.2543 789.4766 811.8065 832.0998 854.1645 856.9247 859.2059 859.9732 880.4435 917.8899 924.1189 941.8624 954.8978 974.3439 978.9258 982.6649 988.6015 989.8733 989.9930 992.6707 997.9631 1001.1941 1010.3654 1012.5011 1022.9351 1027.3083 1030.6823 1036.6096 1079.0655 1087.3815 1088.4340 1091.0890 1173.2280 1174.0218 1175.3108 1191.6290 1192.2448 1196.5532 1198.8519 1206.9599 1210.8401 1221.3267 1236.8736 1251.2852 1282.7773 1300.6558 1318.1733 1340.9286 1345.5084 1357.8505 1382.9883 1385.3129 1388.3692 1436.8220 1443.4392 1445.6905 1481.0270 1483.3368 1486.2517 1570.0920 1591.5811 1593.5206 1596.6768 1612.1637 1612.2726 1613.5274 1709.1703 3016.2715 3040.9410 3075.7075 3112.9306 3118.4866 3120.3889 3120.6422 3131.3644 3133.3150 3135.3279 3139.6549 3146.3105 3147.1955 3149.9208 3160.4500 3163.4629 3165.5927 3171.0479 5.7608 4.4737 4.7689 5.1019 4.5325 3.9762 8.0181 5.8332 6.5488 5.5180 7.5006 5.1644 5.5098 4.5143 5.4421 6.7877 7.1138 6.9397 5.3900 2.7898 2.8241 2.8362 4.4554 5.6227 5.5317 4.9936 4.3373 3.8259 5.8031 6.2830 6.4379 6.4634 6.4049 6.5140 6.1172 4.4147 1.6924 1.7000 1.7704 7.1650 1.9224 1.9668 2.3127 5.0236 5.1433 1.2627 1.6394 1.7597 1.5652 4.2828 1.7041 1.5221 1.6631 2.4626 4.6164 1.3931 1.3904 4.9091 5.8969 6.1908 1.4838 1.3844 1.3929 2.0814 2.0676 3.0776 2.2266 2.1976 2.6881 2.3525 1.6493 1.7193 2.4315 1.0569 1.0561 1.0664 1.1319 1.1366 1.1744 1.8313 1.8855 1.5310 1.2276 1.3452 2.4806 1.6279 1.6336 1.3501 1.2672 1.3085 1.4149 7.2661 5.3255 8.8453 2.2695 2.1584 2.1362 2.1984 2.2686 2.2468 7.1429 5.9513 6.0043 6.7234 6.0512 6.4748 5.9246 12.9481 1.0831 1.0856 1.0862 1.0886 1.0868 1.0875 1.0893 1.0853 1.0911 1.0901 1.0883 1.0957 1.0954 1.0924 1.0962 1.1014 1.1013 1.1014 0.0004 0.0017 0.0028 0.0033 0.0038 0.0035 0.0252 0.0192 0.0489 0.0657 0.0940 0.0908 0.1131 0.1372 0.2007 0.2699 0.3978 0.4127 0.3542 0.2634 0.2693 0.2719 0.4683 0.6904 0.7169 0.6778 0.6923 0.6792 1.2055 1.3808 1.4260 1.4387 1.4931 1.6459 1.5998 1.2293 0.4862 0.5006 0.5224 2.1953 0.6565 0.6786 0.8493 1.9506 2.0982 0.5428 0.7093 0.7654 0.6820 1.9561 0.8459 0.7659 0.8692 1.3230 2.5821 0.7866 0.7910 2.8268 3.4043 3.5749 0.8615 0.8123 0.8226 1.2519 1.2488 1.8974 1.3845 1.3755 1.7019 1.6139 1.1489 1.2000 1.7055 0.8572 0.8576 0.8679 0.9470 0.9519 0.9907 1.5507 1.6183 1.3225 1.0789 1.2125 2.2883 1.5782 1.6282 1.3822 1.3425 1.3958 1.5370 8.1883 6.0215 10.0455 2.7605 2.6495 2.6305 2.8410 2.9409 2.9242 10.3747 8.8822 8.9831 10.0989 9.2664 9.9164 9.0879 22.2857 5.8056 5.9146 6.0539 6.2154 6.2272 6.2386 6.2501 6.2702 6.3116 6.3134 6.3208 6.3905 6.3926 6.3861 6.4513 6.4941 6.5021 6.5251 0.6271 0.0262 0.4584 0.3148 0.3337 0.2746 0.3452 0.4635 4.7474 0.1728 2.7791 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