Gaussian 09 GINC-KIMIK2029 CBGUSER 000183962 EM64L-G09RevD.01 14-Oct-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 300.2228999999998 0 1 AuxInfo=1/0/N:12,24,8,6,4,5,7,10,11,14,15,18,19,21,22,9,13,17,20,16,23,1,3,2/E:(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:48O1OO1CCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s9;s9;s8;;s10s13;s11s13;s1s13;s16;s17;s17;;s18s20;s19s20;s2s3s20;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s12;s12;s14;s15;s18;s19;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2907.inp" -scrdir="/scratch/" chk=000183962.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 000183962 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R49 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 15 16 17 17 18 18 19 19 20 20 20 21 22 24 24 24 16 23 24 23 5 6 25 26 7 27 28 8 29 30 9 31 32 12 33 34 10 11 14 35 15 36 37 38 39 14 15 16 40 41 17 18 19 21 42 22 43 21 22 23 44 45 46 47 48 1.213 1.3804 1.4533 1.2101 1.5337 1.5345 1.1072 1.1073 1.5375 1.1079 1.1078 1.5352 1.1071 1.1071 1.5032 1.1095 1.1094 1.527 1.1076 1.1077 1.4054 1.4046 1.3943 1.0888 1.3939 1.0889 1.096 1.096 1.0958 1.4033 1.4058 1.4877 1.0918 1.0944 1.5069 1.4 1.4011 1.3972 1.0915 1.3956 1.0909 1.4019 1.4045 1.4847 1.0937 1.0941 1.0947 1.0949 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 5 5 5 6 6 25 4 4 4 7 7 27 4 4 4 8 8 29 5 5 5 9 9 31 6 6 6 12 12 33 7 7 10 9 9 14 9 9 15 8 8 8 37 37 38 14 14 15 10 10 13 11 11 13 1 1 13 16 16 18 17 17 21 17 17 22 21 21 22 18 18 20 19 19 20 2 2 3 2 2 2 46 46 47 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 24 24 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 12 33 34 33 34 34 10 11 11 14 35 35 15 36 36 37 38 39 38 39 39 15 16 16 13 40 40 13 41 41 13 17 17 18 19 19 21 42 42 22 43 43 22 23 23 20 44 44 20 45 45 3 20 20 46 47 48 47 48 48 116.2755 111.2831 109.9916 109.9802 109.8315 109.8238 105.7846 111.393 110.0781 110.086 109.6928 109.7076 105.7274 111.4663 110.0128 110.0049 109.7603 109.7557 105.6789 110.6127 109.9039 109.9206 110.5626 110.6157 105.0903 111.6735 109.8919 109.8863 109.6939 109.6894 105.8389 120.2379 120.2771 119.4828 120.3291 119.8635 119.8071 120.1504 119.9999 119.8487 111.6452 111.6514 111.1835 107.3558 107.3824 107.388 119.4759 122.2285 118.2847 120.1983 119.6014 120.1993 120.3572 120.4975 119.1452 122.3058 120.4488 117.2451 119.2473 120.1066 120.625 119.7706 120.0251 120.2003 119.7155 120.1895 120.0942 120.4781 121.5887 117.9329 119.6825 120.5361 119.7805 119.7238 120.6725 119.6037 121.2956 110.4298 128.2744 109.4718 102.4738 109.6877 112.0729 110.6833 112.1266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 23 23 23 6 6 6 25 25 25 26 26 26 5 5 5 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 31 31 32 32 6 6 6 33 33 33 34 34 34 7 7 11 11 7 7 10 10 9 9 35 35 9 9 36 36 15 15 16 16 14 14 16 16 14 14 15 15 1 1 13 13 16 16 19 19 16 16 18 18 17 17 42 42 17 17 43 43 22 22 23 23 21 21 23 23 21 21 22 22 2 2 2 2 2 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 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 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 23 23 24 24 24 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 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 21 21 21 21 22 22 22 22 23 23 23 23 3 20 46 47 48 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 12 33 34 12 33 34 12 33 34 10 11 10 11 10 11 37 38 39 37 38 39 37 38 39 14 35 14 35 15 36 15 36 13 40 13 40 13 41 13 41 10 40 10 40 11 41 11 41 1 17 1 17 18 19 18 19 21 42 21 42 22 43 22 43 20 44 20 44 20 45 20 45 18 44 18 44 19 45 19 45 2 3 2 3 -0.5038 179.6662 -62.3355 178.5581 59.2922 -179.9985 58.0957 -58.0687 -58.0504 -179.9562 63.8794 58.071 -63.8348 -179.9992 -179.9891 58.0151 -58.0048 57.97 -64.0258 179.9544 -57.9679 -179.9637 64.0165 -179.9992 -57.6363 57.5599 -57.8705 64.4924 179.6885 57.8521 -179.785 -64.5888 179.995 -58.0375 58.0371 -57.8634 64.1041 -179.8213 57.8668 179.8343 -64.0911 -90.0296 89.4426 147.9935 -32.5343 32.0043 -148.5234 -60.0997 60.0877 179.9996 177.8189 -61.9938 57.9182 61.9715 -177.8412 -57.9292 179.9782 0.1844 0.5017 -179.2921 -179.6906 -0.0581 -0.2144 179.4182 -0.0878 -179.7331 179.7062 0.0608 -0.4861 179.3403 179.8808 -0.2928 -0.6092 179.034 -179.3913 0.2519 0.8974 -178.9314 179.7274 -0.1013 162.1103 -18.0813 -16.6857 163.1227 -58.2969 120.0446 121.8909 -59.7676 179.0027 -0.2776 0.67 -178.6103 -178.6292 1.0501 -0.3109 179.3685 -0.4065 179.9253 178.8724 -0.7957 -0.3062 179.725 -179.9859 0.0453 -0.2091 179.4617 -179.9955 -0.3248 0.5675 -179.4633 -179.6384 0.3308 0.7396 -179.0753 -179.052 1.133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 288 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= 18528 NPrTT= 94104 LenC2= 13296 LenP2D= 40902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.95D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00248 0.00293 0.00305 0.00339 0.00403 0.00447 0.00967 0.00975 0.01471 0.01533 0.01728 0.01761 0.01887 0.01952 0.01998 0.02047 0.02062 0.02070 0.02084 0.02092 0.02100 0.02105 0.02106 0.02117 0.02119 0.02160 0.02262 0.02702 0.03425 0.03431 0.03484 0.03502 0.04128 0.04308 0.04759 0.04772 0.04792 0.04809 0.05391 0.05461 0.05488 0.05565 0.08316 0.08389 0.08397 0.08409 0.09298 0.10166 0.10637 0.12196 0.12238 0.12249 0.12303 0.12846 0.15737 0.15776 0.15870 0.15972 0.15997 0.15999 0.16000 0.16001 0.16005 0.16011 0.16020 0.16051 0.16094 0.16416 0.20332 0.21407 0.21895 0.21923 0.21996 0.22047 0.22445 0.22669 0.23012 0.23725 0.24031 0.24076 0.24474 0.24661 0.25033 0.25080 0.25237 0.25812 0.27084 0.27741 0.28907 0.28968 0.29050 0.29464 0.30225 0.32233 0.32633 0.32673 0.32786 0.32826 0.32846 0.32855 0.32866 0.32897 0.32907 0.32926 0.32978 0.34001 0.34126 0.34142 0.34154 0.34242 0.34275 0.34295 0.34331 0.34356 0.34409 0.34593 0.34647 0.34712 0.34938 0.34951 0.38602 0.39830 0.41438 0.41676 0.41737 0.42746 0.44902 0.44969 0.45238 0.45246 0.45542 0.46050 0.46411 0.47742 0.51218 0.80373 0.99839 RFO step: Lambda=-3.77196551D-09. 1 2 0.00083297 0.00000051 0.00000041 0.00000000 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 R49 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 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 2.40491 2.64228 2.79929 2.37387 2.91893 2.92040 2.09824 2.09833 2.94077 2.09506 2.09499 2.92173 2.09777 2.09772 2.87026 2.09386 2.09280 2.91776 2.09615 2.09623 2.68175 2.68791 2.66483 2.07258 2.65625 2.07291 2.09087 2.09085 2.08916 2.68631 2.68739 2.83197 2.06940 2.06951 2.84969 2.68559 2.68681 2.65657 2.06854 2.66054 2.06813 2.68428 2.68011 2.82058 2.06574 2.06889 2.08426 2.07650 2.08440 2.01346 1.97441 1.90787 1.90832 1.90746 1.90769 1.85424 1.96620 1.91454 1.91530 1.90451 1.90465 1.85529 1.97599 1.90913 1.90893 1.90598 1.90585 1.85397 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0.00006 0.00007 0.00005 0.00006 -0.00017 -0.00020 -0.00015 -0.00018 -0.00017 -0.00021 0.00012 0.00012 0.00013 0.00012 0.00011 0.00013 0.00012 0.00011 0.00013 -0.00005 -0.00001 -0.00002 0.00002 0.00005 0.00006 0.00002 0.00003 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00005 0.00000 -0.00006 0.00002 -0.00001 0.00007 0.00004 -0.00003 0.00003 -0.00008 -0.00002 -0.00002 -0.00005 0.00003 0.00000 0.00017 0.00007 0.00019 0.00009 -0.00004 -0.00008 0.00006 0.00002 0.00007 0.00009 -0.00004 -0.00001 -0.00004 -0.00005 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00005 -0.00004 -0.00004 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 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0.00024 0.00020 0.00018 0.00022 0.00018 0.00017 0.00020 0.00020 0.00019 0.00021 0.00020 0.00019 0.00021 0.00076 0.00068 0.00080 0.00072 0.00075 0.00067 0.00030 0.00028 0.00031 0.00028 0.00027 0.00029 0.00027 0.00025 0.00028 -0.00009 -0.00008 -0.00001 0.00000 0.00010 0.00009 0.00002 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00004 0.00001 -0.00003 0.00003 0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00003 0.00001 -0.00004 -0.00007 -0.00004 -0.00007 0.00012 0.00004 0.00016 0.00007 -0.00005 -0.00007 0.00003 0.00001 0.00007 0.00009 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00005 0.00004 0.00000 0.00000 -0.00002 -0.00003 -0.00008 -0.00007 -0.00005 -0.00005 2.40493 2.64228 2.79930 2.37387 2.91894 2.92041 2.09823 2.09833 2.94077 2.09507 2.09499 2.92173 2.09777 2.09773 2.87026 2.09385 2.09280 2.91778 2.09615 2.09622 2.68175 2.68791 2.66484 2.07258 2.65625 2.07291 2.09086 2.09085 2.08916 2.68631 2.68739 2.83196 2.06940 2.06951 2.84968 2.68559 2.68680 2.65656 2.06854 2.66055 2.06813 2.68428 2.68011 2.82058 2.06574 2.06889 2.08426 2.07650 2.08440 2.01347 1.97433 1.90791 1.90834 1.90747 1.90770 1.85425 1.96627 1.91452 1.91529 1.90447 1.90464 1.85529 1.97604 1.90912 1.90890 1.90597 1.90585 1.85397 1.96284 1.89225 1.89659 1.92102 1.92153 1.86680 1.97099 1.90499 1.90540 1.91187 1.91227 1.85466 2.11231 2.10849 2.06161 2.11506 2.08122 2.08690 2.11270 2.08102 2.08947 1.93710 1.93681 1.94658 1.87789 1.88131 1.88138 2.07122 2.14699 2.06345 2.10057 2.08819 2.09394 2.10497 2.11484 2.06337 2.09901 2.07923 2.10493 2.06141 2.13949 2.07996 2.10640 2.06482 2.11193 2.09961 2.09272 2.09033 2.09088 2.13400 2.05828 2.09175 2.11067 2.08076 2.09749 2.11554 2.07015 2.14052 1.95613 2.18654 1.92424 1.82915 1.92373 1.94130 1.90381 1.94093 -0.00153 3.14076 -1.04063 -3.13120 1.06212 3.13605 1.01090 -1.02123 -1.01742 3.14062 1.10849 1.00573 -1.11941 3.13164 3.13483 1.00499 -1.01883 1.00487 -1.12497 3.13440 -1.01768 3.13567 1.11185 -3.14095 -1.01273 1.01034 -1.01012 1.11809 3.14117 1.01031 3.13853 -1.12158 3.13849 -1.01370 1.00669 -1.01310 1.11790 3.13829 1.00726 3.13826 -1.12454 -1.65386 1.44461 2.51752 -0.66719 0.46385 -2.72087 -1.04535 1.04187 3.13980 3.11071 -1.08526 1.01267 1.08259 -3.11338 -1.01545 3.11266 -0.02788 0.01306 -3.12748 -3.09727 0.04564 0.00243 -3.13784 -0.01097 -3.11880 3.12957 0.02174 -0.02009 3.12146 3.12018 -0.02146 -0.00660 3.10112 -3.08773 0.01999 0.02196 -3.11959 3.10601 -0.03553 2.65335 -0.49449 -0.42804 2.70731 -0.49506 2.57242 2.65271 -0.56300 3.09395 -0.03789 0.02387 -3.10797 -3.07569 0.03077 -0.00896 3.09750 -0.01847 3.12856 3.11310 -0.02305 -0.01116 3.12685 -3.11767 0.02034 -0.00190 3.13435 -3.13634 -0.00009 0.01668 -3.12142 -3.13176 0.01333 -0.00162 3.14069 -3.13619 0.00612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.003780 0.000833 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.726507e-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 R48 R49 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 15 16 17 17 18 18 19 19 20 20 20 21 22 24 24 24 16 23 24 23 5 6 25 26 7 27 28 8 29 30 9 31 32 12 33 34 10 11 14 35 15 36 37 38 39 14 15 16 40 41 17 18 19 21 42 22 43 21 22 23 44 45 46 47 48 1.2726 1.3982 1.4813 1.2562 1.5446 1.5454 1.1103 1.1104 1.5562 1.1087 1.1086 1.5461 1.1101 1.1101 1.5189 1.108 1.1075 1.544 1.1092 1.1093 1.4191 1.4224 1.4102 1.0968 1.4056 1.0969 1.1064 1.1064 1.1055 1.4215 1.4221 1.4986 1.0951 1.0951 1.508 1.4212 1.4218 1.4058 1.0946 1.4079 1.0944 1.4205 1.4183 1.4926 1.0931 1.0948 1.1029 1.0988 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 5 5 5 6 6 25 4 4 4 7 7 27 4 4 4 8 8 29 5 5 5 9 9 31 6 6 6 12 12 33 7 7 10 9 9 14 9 9 15 8 8 8 37 37 38 14 14 15 10 10 13 11 11 13 1 1 13 16 16 18 17 17 21 17 17 22 21 21 22 18 18 20 19 19 20 2 2 3 2 2 2 46 46 47 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 24 24 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 12 33 34 33 34 34 10 11 11 14 35 35 15 36 36 37 38 39 38 39 39 15 16 16 13 40 40 13 41 41 13 17 17 18 19 19 21 42 42 22 43 43 22 23 23 20 44 44 20 45 45 3 20 20 46 47 48 47 48 48 115.3627 113.1252 109.3128 109.3385 109.2892 109.3028 106.2401 112.6551 109.6952 109.7386 109.1201 109.1283 106.3004 113.2161 109.385 109.3739 109.2049 109.1973 106.2245 112.4668 108.4179 108.6647 110.0653 110.095 106.9585 112.9324 109.1458 109.1716 109.5424 109.5643 106.2641 121.0272 120.8071 118.1215 121.1839 119.2448 119.5713 121.0485 119.2344 119.7171 110.9901 110.9711 111.53 107.5945 107.7905 107.7941 118.672 123.0132 118.2273 120.3538 119.6445 119.9735 120.6057 121.1708 118.2234 120.2643 119.1323 120.6025 118.11 122.5839 119.1725 120.6877 118.3057 121.0041 120.2987 119.9037 119.7671 119.7985 122.2693 117.9309 119.8483 120.9322 119.2189 120.1773 121.2122 118.6102 122.6426 112.078 125.2795 110.2521 104.8018 110.22 111.2295 109.0807 111.2063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 23 23 23 6 6 6 25 25 25 26 26 26 5 5 5 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 31 31 32 32 6 6 6 33 33 33 34 34 34 7 7 11 11 7 7 10 10 9 9 35 35 9 9 36 36 15 15 16 16 14 14 16 16 14 14 15 15 1 1 13 13 16 16 19 19 16 16 18 18 17 17 42 42 17 17 43 43 22 22 23 23 21 21 23 23 21 21 22 2 2 2 2 2 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 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 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 23 23 24 24 24 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 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 21 21 21 21 22 22 22 22 23 23 23 3 20 46 47 48 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 12 33 34 12 33 34 12 33 34 10 11 10 11 10 11 37 38 39 37 38 39 37 38 39 14 35 14 35 15 36 15 36 13 40 13 40 13 41 13 41 10 40 10 40 11 41 11 41 1 17 1 17 18 19 18 19 21 42 21 42 22 43 22 43 20 44 20 44 20 45 20 45 18 44 18 44 19 45 19 45 2 3 2 -0.0867 179.9527 -59.5819 -179.3644 60.8971 179.676 57.9136 -58.5201 -58.2998 179.9378 63.504 57.6158 -64.1466 179.4196 179.579 57.5488 -58.4086 57.5417 -64.4885 179.5541 -58.3408 179.629 63.6716 -179.9763 -58.0368 57.8745 -57.8887 64.0508 179.9621 57.875 179.8144 -64.2742 179.8117 -58.0908 57.6677 -58.0575 64.04 179.7985 57.7006 179.7981 -64.4434 -94.8027 82.7313 144.1974 -38.2687 26.5332 -155.9328 -59.9111 59.6784 179.8794 178.2143 -62.1962 58.0049 62.0123 -178.3982 -58.1971 178.3477 -1.5931 0.7492 -179.1916 -177.466 2.6103 0.138 -179.7857 -0.6281 -178.6954 179.3125 1.2452 -1.1508 178.8486 178.7725 -1.2281 -0.3798 177.6811 -176.9158 1.1451 1.2597 -178.7397 177.9631 -2.0363 152.0277 -28.3281 -24.5228 155.1214 -28.3718 147.3866 151.98 -32.2616 177.2734 -2.1666 1.3663 -178.0737 -176.228 1.758 -0.5128 177.4732 -1.0565 179.2552 178.3683 -1.3201 -0.6392 179.1552 -178.628 1.1664 -0.1099 179.5838 -179.7014 -0.0077 0.9558 -178.844 -179.4351 0.7652 -0.0883 179.9524 -179.6871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2228999999998 AuxInfo=1/0/N:12,24,8,6,4,5,7,10,11,14,15,18,19,21,22,9,13,17,20,16,23,1,3,2/E:(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:48O1OO1CCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s9;s9;s8;;s10s13;s11s13;s1s13;s16;s17;s17;;s18s20;s19s20;s2s3s20;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s12;s12;s14;s15;s18;s19;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.989027 0.000000 7.324933 2.259420 0.000000 8.624173 12.848182 12.586570 0.000000 7.117072 11.479788 11.309274 1.533694 0.000000 9.438696 13.629009 13.564674 1.534497 2.532863 0.000000 6.504632 10.837625 10.424176 2.537021 1.537522 3.901062 0.000000 10.921606 15.017672 14.867089 2.536902 3.899453 1.535237 5.073922 0.000000 5.029339 9.544564 9.225262 3.864403 2.500150 5.033013 1.503165 6.361791 0.000000 4.780839 8.319960 8.012655 4.687770 3.334897 5.756325 2.522362 7.102815 1.405384 0.000000 4.216068 9.707043 9.483668 4.683980 3.329461 5.750189 2.522179 7.097792 1.404593 2.427146 0.000000 11.849517 15.894098 15.905504 3.896816 5.066646 2.533786 6.395725 1.526954 7.566795 8.246232 8.239754 0.000000 2.369269 7.342160 7.290636 6.551915 5.062298 7.505835 4.312981 8.950130 2.809818 2.425207 2.428897 9.995770 0.000000 3.618852 7.125430 6.953327 5.989529 4.554600 6.966491 3.804873 8.374199 2.428610 1.394295 2.800831 9.443626 1.403296 0.000000 2.829090 8.704481 8.608192 5.983694 4.547027 6.957676 3.802796 8.366721 2.425369 2.796428 1.393857 9.434179 1.405759 2.426265 0.000000 1.213012 6.416922 6.577340 8.005863 6.498742 8.891669 5.799940 10.363045 4.296847 3.803581 3.773478 11.347645 1.487676 2.531619 2.484208 0.000000 2.365325 4.948909 5.092399 8.889173 7.408206 9.794941 6.657664 11.249636 5.189807 4.342605 4.971025 12.242668 2.556653 2.956566 3.819383 1.506896 0.000000 3.019035 4.099853 4.842783 9.723428 8.227391 10.480914 7.664739 11.965630 6.217372 5.280692 6.046489 12.841605 3.632720 3.906270 4.890369 2.508417 1.399989 0.000000 3.436495 4.775051 4.300085 9.150561 7.754216 10.203943 6.789952 11.585130 5.411635 4.489188 5.355985 12.687956 3.156069 3.250519 4.371197 2.520345 1.401148 2.433459 0.000000 5.006541 2.353790 2.427771 10.923796 9.530912 11.828619 8.752382 13.224885 7.414556 6.273423 7.504367 14.208583 5.161262 5.029736 6.500581 4.293237 2.786537 2.420175 2.421588 0.000000 4.345703 2.702690 3.661846 10.710288 9.256323 11.482199 8.654759 12.936369 7.259137 6.175767 7.238472 13.816781 4.823859 4.852283 6.146989 3.794328 2.419621 1.397187 2.807545 1.401877 0.000000 4.642628 3.648335 2.906793 10.195837 8.841005 11.233273 7.892303 12.588663 6.583524 5.516664 6.672400 13.677871 4.475646 4.343737 5.741619 3.800465 2.418583 2.806137 1.395606 1.404503 2.436229 0.000000 6.467946 1.380370 1.210059 12.118837 10.776366 13.019064 9.992290 14.378094 8.719790 7.511880 8.905736 15.354309 6.603709 6.351476 7.951627 5.777405 4.270682 3.793188 3.763477 1.484654 2.519901 2.475963 0.000000 8.430649 1.453285 2.665930 14.099006 12.770256 14.871441 12.125889 16.228325 10.877940 9.615690 11.101212 17.092482 8.759680 8.474946 10.128847 7.861490 6.383743 5.550769 6.107180 3.704219 4.153965 4.874483 2.406987 0.000000 9.097760 12.803716 12.412675 1.107225 2.176992 2.175647 2.769776 2.767350 4.162846 4.772070 5.199683 4.189127 6.891105 6.143691 6.479139 8.360953 9.096559 9.945610 9.217365 10.922392 10.825498 10.163697 12.031863 13.993620 0.000000 8.892681 13.495265 13.143749 1.107273 2.176882 2.175584 2.769782 2.767232 4.162772 5.201955 4.769852 4.188952 6.892166 6.483815 6.140398 8.351149 9.327451 10.258562 9.546833 11.472642 11.294642 10.654458 12.704001 14.771667 1.766068 0.000000 6.771026 11.683621 11.654553 2.178638 1.107943 2.767784 2.177059 4.196780 2.731379 3.732037 3.096748 5.190441 4.966117 4.740557 4.254098 6.325483 7.398607 8.179621 7.904952 9.718697 9.315733 9.077625 11.036879 13.023778 3.096291 2.542806 0.000000 7.037986 10.877131 10.823103 2.178638 1.107811 2.767637 2.177149 4.196832 2.731409 3.104630 3.724916 5.190447 4.964431 4.263269 4.729820 6.338186 7.105042 7.783161 7.503555 9.062275 8.740645 8.496060 10.255761 12.133801 2.543294 3.096184 1.766402 0.000000 9.383240 13.129873 13.166657 2.177869 2.766004 1.107091 4.197074 2.175284 5.155168 5.629849 5.991138 2.764819 7.444213 6.783685 7.082154 8.779182 9.572089 10.140263 10.019285 11.458914 11.075108 10.968422 12.596079 14.333076 2.541154 3.094073 3.092028 2.538174 0.000000 9.184603 13.804463 13.857337 2.177810 2.765821 1.107148 4.196923 2.175266 5.154967 5.998155 5.622320 2.764796 7.445077 7.092822 6.773771 8.769745 9.791486 10.447051 10.322813 11.984025 11.533646 11.424170 13.238980 15.092937 3.094080 2.540914 2.538053 3.091520 1.764629 0.000000 6.860537 11.599319 11.091223 2.767080 2.180946 4.195371 1.109515 5.192210 2.159186 3.384619 2.681642 6.578005 4.817220 4.545493 4.048466 6.271246 7.235088 8.336245 7.316718 9.430211 9.370829 8.477600 10.695803 12.903465 3.089812 2.536714 2.544980 3.096896 4.738661 4.398170 0.000000 7.124296 10.789694 10.217164 2.766678 2.181055 4.195185 1.109374 5.191891 2.159748 2.679930 3.386439 6.577836 4.816299 4.047544 4.545144 6.284881 6.936300 7.949660 6.883005 8.754904 8.801892 7.854163 9.890835 12.007951 2.536354 3.089122 3.096903 2.545952 4.398450 4.738341 1.761427 0.000000 11.299882 14.979884 14.720430 2.769196 4.195260 2.177388 5.195054 1.107648 6.548093 7.159306 7.448964 2.167582 9.201923 8.485670 8.728616 10.640301 11.414681 12.147266 11.638431 13.224061 13.032251 12.563041 14.305142 16.137042 2.537315 3.091685 4.739394 4.397876 2.539715 3.093299 5.372088 5.073668 0.000000 11.135112 15.575341 15.342173 2.769117 4.195059 2.177336 5.194884 1.107675 6.547859 7.452767 7.155135 2.167544 9.202520 8.735062 8.479830 10.632393 11.599453 12.404788 11.901045 13.682185 13.424583 12.963366 14.875122 16.816504 3.091719 2.537068 4.397406 4.739237 3.093263 2.539518 5.073782 5.371424 1.767360 0.000000 5.732563 8.420912 8.039184 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0.000000 5.781149 9.178607 8.374563 4.709634 3.558876 5.825498 2.759606 7.077150 2.176595 1.096763 3.432603 8.272710 3.447096 2.172094 3.913334 4.734865 5.161162 6.358807 4.901277 6.970664 7.162221 5.913175 8.134520 10.413833 4.537751 5.312866 4.219072 3.184517 5.611679 6.260679 3.710655 2.465934 6.958238 7.488998 0.000000 4.911912 10.999614 10.583119 4.568700 3.374501 5.594685 2.758427 6.892650 2.179555 3.432198 1.096939 8.030552 3.447403 3.917077 2.169736 4.676069 5.984107 7.180796 6.316295 8.662435 8.428501 7.704991 10.091454 12.416879 5.240165 4.445579 2.895259 4.005745 5.997546 5.324891 2.554297 3.770512 7.352255 6.812916 4.340391 0.000000 11.710710 17.205743 16.843667 4.282346 5.314781 2.843508 6.723964 2.198199 7.834500 8.688731 8.279347 1.106439 10.177382 9.817425 9.441945 11.461962 12.625084 13.597879 12.976136 15.070143 14.777135 14.214996 16.392286 18.549796 4.812237 4.470293 5.204862 5.507573 3.167805 2.614963 6.822232 7.059752 3.108223 2.547680 8.623689 7.883088 0.000000 11.852577 16.770545 16.357085 4.282760 5.310577 2.841397 6.724000 2.197954 7.831622 8.432334 8.532366 1.106433 10.170222 9.587659 9.662225 11.462037 12.474575 13.418153 12.740977 14.718623 14.497096 13.882233 15.958603 18.050427 4.473657 4.814869 5.493532 5.204408 2.615769 3.160187 7.054348 6.833998 2.548245 3.108321 8.162033 8.354287 1.785636 0.000000 12.930520 18.048892 17.505531 4.779268 6.094630 3.539409 7.358416 2.204328 8.639573 9.408179 9.288418 1.105536 11.184343 10.651085 10.532873 12.544789 13.607199 14.643191 13.802390 15.907755 15.747037 14.976613 17.162974 19.338849 4.934463 4.939956 6.269716 6.270295 3.818930 3.817778 7.443341 7.446257 2.529258 2.530826 9.164598 8.951474 1.787145 1.787181 0.000000 3.997225 6.818440 6.325696 6.880911 5.489527 7.865903 4.728147 9.258808 3.450806 2.171495 3.914954 10.334849 2.185270 1.095079 3.442318 2.802196 2.806556 3.907433 2.699104 4.608698 4.677818 3.735142 5.874934 8.131649 6.904079 7.439446 5.773141 5.062257 7.579731 8.078375 5.523793 4.773235 9.269398 9.679628 2.493158 5.011892 10.539368 10.159120 11.308085 0.000000 2.544326 9.107402 9.042523 6.793586 5.376127 7.699540 4.739573 9.124781 3.459640 3.911536 2.183720 10.144318 2.166731 3.430486 1.095136 2.672851 4.109193 5.112433 4.804414 6.892297 6.430614 6.185994 8.366077 10.561753 7.395209 6.859997 4.890388 5.613719 7.868543 7.377279 4.842056 5.574539 9.576754 9.176272 5.008133 2.516364 9.942848 10.313364 11.140358 4.337642 0.000000 2.556109 4.843888 5.859111 10.454878 8.916052 11.197841 8.380255 12.723070 6.883429 6.154957 6.408075 13.580973 4.085877 4.774727 5.098466 2.676251 2.166370 1.094625 3.434455 3.445771 2.181685 3.919098 4.728358 6.299069 10.791071 10.914410 8.707970 8.552407 10.913049 11.045781 8.956599 8.805831 12.993425 13.104558 6.837243 7.242901 13.500068 13.388726 14.649481 4.475805 5.041667 0.000000 3.966998 5.821480 4.956137 8.474822 7.131028 9.670568 5.987209 11.007330 4.660711 3.763994 4.709629 12.222840 2.829176 2.717931 3.939416 2.798296 2.184201 3.445045 1.094406 3.439812 3.926086 2.170220 4.663995 7.090977 8.494873 8.782623 7.349198 6.997948 9.580333 9.843417 6.436500 6.029374 11.017493 11.244477 4.239962 5.673103 12.400445 12.191462 13.155408 2.464712 4.503573 4.337397 0.000000 4.919703 2.415283 4.022849 12.307816 10.810405 13.132324 10.135519 14.619374 8.669793 7.684954 8.428137 15.529871 5.979741 6.296337 7.191295 4.691430 3.452066 2.179689 3.925035 2.174539 1.093141 3.441344 2.768153 3.814429 12.473345 12.817317 10.779711 10.367251 12.774496 13.120524 10.761516 10.347215 14.751412 15.051087 8.134270 9.354920 15.563744 15.269595 16.573947 5.643057 7.269519 2.531627 5.019097 0.000000 5.764923 4.038305 2.548621 10.681209 9.395507 11.862137 8.268303 13.159348 7.035054 5.949380 7.213903 14.364030 5.195617 4.925115 6.410958 4.750949 3.454296 3.919414 2.185931 2.167276 3.438924 1.094808 2.665774 5.023828 10.556877 11.059779 9.714910 9.133739 11.664582 12.128306 8.773457 8.121190 13.052889 13.466226 6.125612 8.190007 14.624749 14.240485 15.276461 4.238289 6.891810 5.013524 2.518694 4.331531 0.000000 8.843756 2.131173 2.698917 15.435620 14.057127 16.459324 13.105728 17.837891 11.759867 10.638279 11.740915 18.902892 9.396871 9.405988 10.649950 8.350328 6.875419 6.140306 6.429526 4.103855 4.761269 5.122215 2.721182 1.102943 15.367325 15.901534 14.251131 13.649544 16.120317 16.638512 13.670070 13.038554 17.771836 18.241193 10.834981 12.699020 19.101216 18.648263 19.873321 8.594728 10.839395 6.830008 7.264991 4.428300 5.077499 0.000000 8.821021 2.057534 3.791361 15.665253 14.244799 16.552398 13.461250 17.974415 12.079876 10.930626 12.036522 18.924267 9.603208 9.642213 10.889892 8.457167 7.037381 6.024710 6.904689 4.455321 4.647783 5.740810 3.314147 1.098834 15.652709 16.214383 14.376685 13.738432 16.125071 16.679872 14.112378 13.459046 17.955724 18.454170 11.139652 13.011835 19.078874 18.591574 19.928513 8.792177 11.051343 6.494677 7.876090 3.964046 5.970283 1.817038 0.000000 8.976750 2.130826 2.715214 14.966476 13.625611 15.906286 12.786307 17.260911 11.501942 10.260352 11.654532 18.260674 9.295627 9.088289 10.648741 8.366467 6.876534 6.142817 6.435870 4.109767 4.762002 5.134153 2.730282 1.103018 14.834371 15.538904 13.891853 13.096918 15.463340 16.148541 13.469161 12.644154 17.138944 17.757827 10.315065 12.679576 18.513971 17.915067 19.220983 8.149152 10.976665 6.837005 7.280172 4.425473 5.099428 1.796809 1.816848 0.000000 0.6598817 0.0549109 0.0530393 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 263 263 263 263 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= 18528 NPrTT= 94104 LenC2= 13058 LenP2D= 40110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.13D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 257 257 257 258 258 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1038.45619628402 -1038.62050409671 -0.164307812693 -1038.76375176686 -0.143247670150 -1037.80964896875 0.954102798111 -1038.85210811228 -1.042459143530 -1038.93162775047 -0.079519638195 -1038.93993447698 -0.008306726506 -1038.94084272594 -0.000908248966 -1038.94096852418 -0.000125798238 -1038.94098769666 -0.000019172480 -1038.94098582793 0.000001868734 -1038.94098559364 0.000000234286 -1038.94098622541 -0.000000631763 -1038.94098628795 -0.000000062545 -1038.94098632988 -0.000000041925 -1038.94098633120 -0.000000001323 -1038.94098633126 -0.000000000056 -1038.94098633128 -0.000000000029 -1038.94098633 18 1.034819908316e+03 -6.015639422028e+03 2.143954708415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00888855e+00 -1.02050440e+00 -2.13891872e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007684677 0.059046743 0.054116131 0.005544009 0.001143473 0.018388054 -0.017754890 -0.002450157 -0.067651073 -0.001257660 -0.001018614 0.004805183 0.002858608 -0.000320863 -0.001745212 0.002355041 0.000638334 -0.004547098 -0.000052884 0.002028176 -0.006811566 0.000875185 -0.000450420 0.000288057 0.007226828 -0.001271167 -0.010952672 0.000820774 -0.004197980 -0.000466434 0.000413026 0.004577051 0.003423142 0.005966471 -0.001959934 -0.000700595 -0.005315895 0.004815452 0.001992534 -0.007465677 -0.009241973 -0.002253430 0.002546695 0.010836047 0.005545762 0.004013840 -0.052127210 -0.045868551 0.011046541 0.005014948 0.003812782 -0.003307146 -0.000422181 0.008945411 0.002467431 0.001282092 -0.008603214 -0.007148903 -0.003628113 -0.008233448 -0.003360361 -0.004338923 0.012200333 -0.001588683 0.001685624 -0.010395221 0.019390676 0.005638722 0.051781434 -0.001351513 -0.001931177 0.005697864 -0.000827343 -0.001719692 -0.000606118 0.000568298 0.001840187 0.000492825 0.000382282 0.000956704 -0.000345563 -0.000364168 -0.000734649 -0.000839925 -0.000745770 -0.001869206 -0.000609262 0.000718735 0.001839746 0.000485273 0.000549961 -0.000138536 0.002978511 -0.000144781 -0.001845803 0.002441884 -0.001221038 -0.000722897 -0.000452148 -0.000380015 0.001411508 0.000195953 0.001456951 -0.004050858 -0.002840687 0.004098316 0.003080438 -0.000979362 0.000305821 0.004612620 0.004943917 -0.003504576 -0.005562263 0.001801376 0.006442083 -0.001879456 -0.001790551 -0.002156661 -0.000913167 0.000087793 -0.001940996 0.000268013 0.000435983 0.001286013 0.000621611 0.001921687 0.002080307 0.001120538 -0.001762763 0.000018466 -0.000039836 -0.001431024 -0.001426834 -0.000812946 -0.000174111 -0.006102345 0.000047504 -0.002926863 -0.005850967 -0.004022688 0.000018220 -0.002478574 -0.004834826 -0.003813220 0.067651073 0.012249632 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1038.95805556444 -1038.95827002367 -0.000214459229 -1038.95817890071 0.000091122960 -1038.95817269362 0.000006207084 -1038.95817964132 -0.000006947696 -1038.95817976856 -0.000000127247 -1038.95817981239 -0.000000043823 -1038.95817981476 -0.000000002375 -1038.95817981495 -0.000000000188 -1038.95817981503 -0.000000000082 -1038.95817981501 0.000000000025 -1038.95817982 11 1.033639353366e+03 -5.952941434129e+03 2.113344610175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 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 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 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0.18707 0.51349 0.29607 0.51340 0.29650 0.51385 0.27425 0.51347 0.27469 0.51336 0.29596 0.51335 0.29587 0.51216 0.27710 0.51332 0.27618 0.51415 0.29061 0.51412 0.29045 0.51571 0.24546 0.51545 0.24688 0.51085 0.27856 0.51088 0.27875 0.51130 0.27230 0.51546 0.22083 0.51116 0.21909 0.51059 0.21578 0.51445 0.21262 0.51128 0.21433 0.50989 0.21716 0.50949 0.24621 0.51294 0.25321 0.50965 0.24723 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 O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.222362 -0.284645 -0.249785 -0.352905 -0.386272 -0.356617 -0.572845 -0.355275 0.503484 -0.431315 -0.405779 -0.694829 0.293566 -0.367437 -0.369899 0.000267 0.309866 -0.358394 -0.368659 0.237260 -0.337683 -0.360918 0.171053 -0.499989 0.190437 0.190092 0.211901 0.211834 0.190683 0.190785 0.210735 0.210493 0.195238 0.195427 0.238827 0.237672 0.210591 0.210377 0.216397 0.263712 0.269748 0.273622 0.272933 0.274392 0.272954 0.244297 0.233852 0.243113 0.00000 6.62393106e-01 -7.46073145e-01 -4.09614020e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6836 -1.8963 -1.0411 2.7413 -112.8235 -142.7651 -151.5712 9.0581 -12.1363 -5.9860 22.8965 -7.0452 -15.8513 9.0581 -12.1363 -5.9860 -285.0256 80.7817 -31.4708 -24.1282 -24.2085 56.6139 -8.2116 21.5906 -18.2685 32.7353 -21204.0032 -1291.4412 -1048.1712 739.4363 -505.9452 73.9007 -181.5308 12.4057 -222.0913 -4055.4609 -4389.6718 -440.0538 -164.4827 29.0946 -42.1501 0 -1038.9581798 5.234E-9 2.864E-6 17.0229534,-5.2379203,-11.7850331,6.7344954,-9.0230324,-4.4504724 C01 [X(C21H24O3)] 0.6623931 -0.7460731 -0.409614 @ -0.000003550 0.000001034 0.000008958 -0.000001806 0.000006889 -0.000000366 0.000000259 0.000001302 0.000004548 -0.000003272 0.000003347 -0.000005801 -0.000000029 -0.000000162 0.000000755 0.000003031 -0.000001740 0.000001160 -0.000000540 -0.000000112 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AuxInfo=1/0/N:12,24,8,6,4,5,7,10,11,14,15,18,19,21,22,9,13,17,20,16,23,1,3,2/E:(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:48O1OO1CCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s9;s9;s8;;s10s13;s11s13;s1s13;s16;s17;s17;;s18s20;s19s20;s2s3s20;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s12;s12;s14;s15;s18;s19;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000183962 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.2228999999998 0 1 AuxInfo=1/0/N:12,24,8,6,4,5,7,10,11,14,15,18,19,21,22,9,13,17,20,16,23,1,3,2/E:(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:48O1OO1CCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s9;s9;s8;;s10s13;s11s13;s1s13;s16;s17;s17;;s18s20;s19s20;s2s3s20;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s12;s12;s14;s15;s18;s19;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3911.inp" -scrdir="/scratch/" chk=000183962-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 000183962 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000121 0.000038 0.065950 0.024815 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.006096e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1766.9992702485 288 672 288 87 87 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 0 300.2228999999998 AuxInfo=1/0/N:12,24,8,6,4,5,7,10,11,14,15,18,19,21,22,9,13,17,20,16,23,1,3,2/E:(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:48O1OO1CCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s9;s9;s8;;s10s13;s11s13;s1s13;s16;s17;s17;;s18s20;s19s20;s2s3s20;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s12;s12;s14;s15;s18;s19;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.996280 0.000000 7.422066 2.329798 0.000000 8.654532 13.696718 13.027429 0.000000 7.126838 12.275759 11.719766 1.544634 0.000000 9.451982 14.633917 14.123805 1.545406 2.578602 0.000000 6.565833 11.444239 10.693219 2.580577 1.556188 3.966400 0.000000 10.961653 16.052563 15.442351 2.581189 3.962284 1.546115 5.161743 0.000000 5.086012 10.058590 9.435920 3.932566 2.556410 5.134936 1.518874 6.478841 0.000000 4.825179 8.930060 8.270451 4.808957 3.454569 5.934556 2.557916 7.284662 1.419121 0.000000 4.248008 10.019661 9.589571 4.729742 3.345622 5.804391 2.557941 7.181420 1.422382 2.437194 0.000000 11.878045 17.050542 16.575613 3.959675 5.154403 2.575809 6.505162 1.544014 7.710738 8.469802 8.333541 0.000000 2.405784 7.604451 7.378162 6.660426 5.156589 7.646660 4.381828 9.106482 2.863384 2.456692 2.456342 10.177045 0.000000 3.665755 7.638689 7.161218 6.115729 4.674979 7.148113 3.858278 8.561617 2.464725 1.410168 2.820171 9.672211 1.421535 0.000000 2.860582 8.898639 8.665409 6.044042 4.584162 7.027814 3.853319 8.462529 2.461979 2.816645 1.405629 9.539776 1.422104 2.446021 0.000000 1.272623 6.513705 6.624658 8.110481 6.587608 9.020603 5.877956 10.509292 4.360297 3.849692 3.808250 11.512915 1.498613 2.566700 2.506829 0.000000 2.400447 5.053563 5.136430 9.126931 7.632852 10.088606 6.821826 11.553990 5.328599 4.499880 5.040009 12.589027 2.611666 3.102940 3.852618 1.507990 0.000000 2.859869 4.183889 4.887752 10.302021 8.785734 11.157138 8.101608 12.652798 6.606831 5.751936 6.270847 13.599076 3.838800 4.342090 5.014824 2.512607 1.421151 0.000000 3.644896 4.847952 4.298522 9.200613 7.793582 10.302044 6.781154 11.692269 5.381802 4.419243 5.335495 12.834155 3.115516 3.166246 4.367636 2.569989 1.421800 2.451740 0.000000 5.048515 2.398277 2.443704 11.438396 10.018153 12.446024 9.114465 13.857251 7.720227 6.640862 7.679309 14.919617 5.308549 5.347126 6.604105 4.344097 2.838168 2.445746 2.449710 0.000000 4.240189 2.778133 3.717141 11.386661 9.900855 12.277819 9.151275 13.748780 7.689289 6.700913 7.482355 14.717570 5.033877 5.315361 6.279868 3.815835 2.456656 1.405793 2.831990 1.420461 0.000000 4.802651 3.700227 2.891418 10.406685 9.037817 11.513652 8.009504 12.877621 6.669222 5.603783 6.718451 14.022170 4.507454 4.411746 5.775533 3.852655 2.454281 2.824959 1.407899 1.418256 2.455901 0.000000 6.514686 1.398236 1.256199 12.717455 11.337101 13.740472 10.404273 15.120712 9.060930 7.921830 9.100159 16.192781 6.763335 6.692829 8.065468 5.836229 4.330013 3.829638 3.796238 1.492584 2.551356 2.494467 0.000000 8.472096 1.481323 2.724848 15.006687 13.616484 15.956947 12.760276 17.350188 11.410450 10.242728 11.428722 18.355773 9.033990 8.995427 10.337058 7.979574 6.506071 5.664978 6.183366 3.759680 4.259194 4.924708 2.433885 0.000000 9.142166 13.695432 12.880895 1.110339 2.180178 2.180550 2.808092 2.806735 4.220558 4.872617 5.252312 4.247793 6.993625 6.251808 6.545448 8.464832 9.338645 10.540828 9.262587 11.461689 11.530719 10.381568 12.664812 14.947993 0.000000 8.944972 14.211522 13.482077 1.110390 2.180549 2.180765 2.803089 2.813234 4.217174 5.293075 4.822434 4.250211 6.992430 6.586692 6.205930 8.452360 9.526199 10.754902 9.572408 11.897181 11.867146 10.811347 13.194680 15.533954 1.776349 0.000000 6.754733 12.415409 12.023879 2.183869 1.108661 2.812487 2.186569 4.258129 2.784434 3.855406 3.089266 5.278396 5.056702 4.868352 4.272109 6.405776 7.605312 8.699674 7.942420 10.162638 9.908483 9.255836 11.545314 13.804289 3.098143 2.541487 0.000000 7.012470 11.819054 11.342048 2.184400 1.108623 2.817893 2.186648 4.257641 2.784440 3.250211 3.720724 5.282256 5.055557 4.401748 4.748673 6.420118 7.366573 8.432170 7.562334 9.646384 9.501255 8.746182 10.932899 13.139199 2.537369 3.098764 1.774294 0.000000 9.367682 14.259517 13.820531 2.181608 2.805534 1.110093 4.257883 2.179895 5.256430 5.823672 6.030730 2.803264 7.582560 6.977644 7.138533 8.902315 9.893473 10.884920 10.134977 12.155452 11.962954 11.293708 13.416320 15.558764 2.539865 3.097111 3.129913 2.588679 0.000000 9.185949 14.764699 14.389713 2.181444 2.812086 1.110065 4.258702 2.179776 5.260420 6.186621 5.668292 2.800326 7.590565 7.287322 6.837647 8.900248 10.079951 11.102324 10.426808 12.575394 12.297087 11.697624 13.925704 16.131050 3.096812 2.534368 2.589903 3.148558 1.775712 0.000000 6.952601 12.072077 11.262837 2.794040 2.176923 4.234751 1.108021 5.262566 2.165524 3.396259 2.735492 6.664885 4.884151 4.582476 4.112642 6.353047 7.361911 8.682695 7.296245 9.701280 9.756849 8.548137 11.000715 13.393582 3.122970 2.558250 2.527627 3.091158 4.773831 4.427569 0.000000 7.204989 11.455299 10.527913 2.796431 2.179745 4.241285 1.107462 5.264406 2.165481 2.686781 3.435120 6.670754 4.883289 4.081622 4.607766 6.368002 7.114133 8.414118 6.878156 9.156538 9.341641 7.990379 10.353032 12.704017 2.566498 3.115092 3.092923 2.532678 4.440100 4.780271 1.780454 0.000000 11.344503 16.044080 15.312447 2.808526 4.246522 2.178492 5.276317 1.109235 6.653367 7.321373 7.532028 2.181784 9.347269 8.653295 8.822956 10.778983 11.715487 12.840906 11.735136 13.869673 13.861091 12.851164 15.069573 17.292014 2.576803 3.138489 4.787915 4.442875 2.532046 3.093446 5.443510 5.143296 0.000000 11.194236 16.493119 15.825682 2.805633 4.249151 2.178857 5.273962 1.109276 6.654212 7.611040 7.243289 2.182096 9.352287 8.903078 8.579914 10.776114 11.871936 13.024677 11.985959 14.237340 14.149232 13.205290 15.522840 17.806984 3.123301 2.580690 4.453043 4.789806 3.093812 2.535075 5.138932 5.435952 1.774855 0.000000 5.781149 9.178607 8.374563 4.709634 3.558876 5.825498 2.759606 7.077150 2.176594 1.096763 3.432603 8.272709 3.447096 2.172095 3.913334 4.734865 5.161163 6.358808 4.901277 6.970664 7.162222 5.913175 8.134520 10.413834 4.537751 5.312865 4.219072 3.184517 5.611678 6.260679 3.710654 2.465933 6.958237 7.488998 0.000000 4.911912 10.999614 10.583119 4.568700 3.374500 5.594685 2.758427 6.892650 2.179555 3.432197 1.096939 8.030552 3.447403 3.917077 2.169736 4.676068 5.984107 7.180796 6.316295 8.662435 8.428500 7.704991 10.091454 12.416879 5.240165 4.445578 2.895259 4.005745 5.997546 5.324891 2.554297 3.770511 7.352254 6.812915 4.340390 0.000000 11.710709 17.205743 16.843667 4.282345 5.314781 2.843508 6.723964 2.198199 7.834500 8.688731 8.279346 1.106440 10.177382 9.817425 9.441945 11.461962 12.625084 13.597879 12.976136 15.070144 14.777135 14.214996 16.392285 18.549796 4.812237 4.470293 5.204862 5.507573 3.167806 2.614963 6.822232 7.059752 3.108223 2.547680 8.623688 7.883088 0.000000 11.852577 16.770545 16.357085 4.282759 5.310577 2.841397 6.723999 2.197953 7.831622 8.432334 8.532366 1.106433 10.170221 9.587659 9.662225 11.462036 12.474574 13.418152 12.740976 14.718623 14.497095 13.882232 15.958602 18.050427 4.473656 4.814869 5.493532 5.204408 2.615768 3.160187 7.054347 6.833998 2.548245 3.108321 8.162032 8.354286 1.785637 0.000000 12.930520 18.048892 17.505532 4.779268 6.094629 3.539409 7.358416 2.204328 8.639573 9.408179 9.288417 1.105536 11.184342 10.651085 10.532873 12.544789 13.607199 14.643191 13.802390 15.907756 15.747037 14.976612 17.162974 19.338849 4.934463 4.939956 6.269716 6.270294 3.818931 3.817777 7.443341 7.446257 2.529258 2.530826 9.164598 8.951473 1.787145 1.787181 0.000000 3.997225 6.818440 6.325697 6.880911 5.489527 7.865903 4.728147 9.258809 3.450806 2.171495 3.914954 10.334848 2.185270 1.095079 3.442318 2.802196 2.806555 3.907433 2.699103 4.608698 4.677818 3.735142 5.874934 8.131649 6.904080 7.439446 5.773141 5.062258 7.579731 8.078375 5.523793 4.773235 9.269397 9.679628 2.493159 5.011892 10.539368 10.159120 11.308085 0.000000 2.544326 9.107402 9.042523 6.793587 5.376127 7.699540 4.739573 9.124781 3.459640 3.911535 2.183720 10.144318 2.166731 3.430486 1.095136 2.672851 4.109193 5.112432 4.804413 6.892297 6.430613 6.185994 8.366076 10.561753 7.395210 6.859997 4.890388 5.613719 7.868543 7.377280 4.842056 5.574539 9.576754 9.176272 5.008133 2.516365 9.942848 10.313364 11.140359 4.337641 0.000000 2.556109 4.843888 5.859112 10.454877 8.916052 11.197841 8.380255 12.723070 6.883429 6.154957 6.408075 13.580973 4.085877 4.774727 5.098465 2.676251 2.166370 1.094625 3.434455 3.445772 2.181685 3.919098 4.728358 6.299069 10.791071 10.914410 8.707969 8.552407 10.913048 11.045781 8.956599 8.805831 12.993425 13.104558 6.837243 7.242901 13.500067 13.388725 14.649481 4.475805 5.041667 0.000000 3.966999 5.821480 4.956138 8.474823 7.131029 9.670567 5.987209 11.007330 4.660711 3.763994 4.709629 12.222839 2.829176 2.717931 3.939415 2.798296 2.184201 3.445045 1.094406 3.439812 3.926085 2.170220 4.663995 7.090977 8.494873 8.782623 7.349198 6.997948 9.580333 9.843417 6.436500 6.029374 11.017492 11.244476 4.239963 5.673103 12.400445 12.191462 13.155408 2.464712 4.503572 4.337397 0.000000 4.919704 2.415283 4.022849 12.307816 10.810405 13.132323 10.135519 14.619374 8.669793 7.684954 8.428137 15.529871 5.979741 6.296336 7.191295 4.691430 3.452066 2.179688 3.925035 2.174539 1.093141 3.441344 2.768152 3.814429 12.473345 12.817317 10.779711 10.367251 12.774496 13.120523 10.761516 10.347215 14.751411 15.051086 8.134270 9.354919 15.563744 15.269594 16.573947 5.643057 7.269518 2.531627 5.019096 0.000000 5.764924 4.038305 2.548622 10.681210 9.395507 11.862136 8.268303 13.159349 7.035054 5.949380 7.213903 14.364029 5.195617 4.925114 6.410958 4.750949 3.454296 3.919414 2.185931 2.167275 3.438923 1.094807 2.665774 5.023828 10.556877 11.059779 9.714910 9.133739 11.664582 12.128306 8.773457 8.121190 13.052889 13.466225 6.125612 8.190007 14.624749 14.240484 15.276461 4.238289 6.891809 5.013524 2.518694 4.331531 0.000000 8.843757 2.131173 2.698917 15.435621 14.057127 16.459324 13.105728 17.837891 11.759868 10.638279 11.740915 18.902892 9.396872 9.405988 10.649950 8.350329 6.875419 6.140306 6.429527 4.103855 4.761270 5.122216 2.721182 1.102944 15.367325 15.901534 14.251132 13.649545 16.120317 16.638512 13.670070 13.038554 17.771835 18.241193 10.834982 12.699020 19.101216 18.648263 19.873321 8.594728 10.839395 6.830008 7.264991 4.428300 5.077499 0.000000 8.821022 2.057534 3.791361 15.665254 14.244799 16.552398 13.461251 17.974415 12.079877 10.930626 12.036522 18.924267 9.603209 9.642213 10.889892 8.457167 7.037382 6.024710 6.904689 4.455321 4.647783 5.740811 3.314147 1.098835 15.652709 16.214383 14.376686 13.738433 16.125071 16.679872 14.112378 13.459046 17.955723 18.454170 11.139653 13.011835 19.078874 18.591573 19.928513 8.792177 11.051343 6.494677 7.876090 3.964046 5.970283 1.817039 0.000000 8.976751 2.130826 2.715214 14.966476 13.625611 15.906287 12.786307 17.260911 11.501942 10.260353 11.654532 18.260674 9.295628 9.088289 10.648741 8.366468 6.876535 6.142817 6.435870 4.109767 4.762002 5.134154 2.730283 1.103018 14.834371 15.538904 13.891854 13.096918 15.463340 16.148541 13.469161 12.644154 17.138944 17.757827 10.315066 12.679576 18.513971 17.915067 19.220984 8.149152 10.976665 6.837005 7.280173 4.425473 5.099429 1.796809 1.816848 0.000000 C21H24O3 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 0 300.2228999999998 AuxInfo=1/0/N:12,24,8,6,4,5,7,10,11,14,15,18,19,21,22,9,13,17,20,16,23,1,3,2/E:(8,9)(10,11)(12,13)(14,15)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:48O1OO1CCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s9;s9;s8;;s10s13;s11s13;s1s13;s16;s17;s17;;s18s20;s19s20;s2s3s20;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s12;s12;s14;s15;s18;s19;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6598816 0.0549109 0.0530393 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= 94104 LenC2= 13058 LenP2D= 40110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.13D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 257 257 258 258 258 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1038.48675844480 -1038.63405686801 -0.147298423212 -1038.71177633590 -0.077719467891 -1038.02581468109 0.685961654810 -1038.90691337321 -0.881098692118 -1038.94904259726 -0.042129224048 -1038.95718013345 -0.008137536192 -1038.95806398956 -0.000883856113 -1038.95816183576 -0.000097846193 -1038.95817818141 -0.000016345657 -1038.95814267164 0.000035509774 -1038.95814263308 0.000000038557 -1038.95814297076 -0.000000337675 -1038.95814314476 -0.000000173999 -1038.95814319044 -0.000000045683 -1038.95814319224 -0.000000001805 -1038.95814319234 -0.000000000095 -1038.95814319241 -0.000000000074 -1038.95814319237 0.000000000041 -1038.95814319 19 1.033639371024e+03 -5.952941141092e+03 2.113344356627e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306590. IVT= 271414 IEndB= 271414 NGot= 939524096 MDV= 73286147 LenX= 73286147 LenY= 73202762 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= 41616 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049505. 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= 41616 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= 1.75D-14 1.00D-09 XBig12= 6.64D+02 1.18D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 2.04D+02 1.97D+00. 144 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 7.44D-01 6.45D-02. 144 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 4.44D-04 1.79D-03. 87 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 4.58D-08 1.67D-05. 7 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 4.47D-12 1.49D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.45D-15 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 673 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.098 18.565 211.954 -29.273 19.322 165.913 558.708 36.692 468.854 -73.356 78.632 314.552 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4193.200S 2017-10-14T18:12:11.000+02:00 -18.81301 -18.76420 -18.75428 -10.03414 -9.99165 -9.95475 -9.93863 -9.93307 -9.92835 -9.92579 -9.92436 -9.92370 -9.92357 -9.92096 -9.92092 -9.91536 -9.91509 -9.91373 -9.90587 -9.89859 -9.89329 -9.89063 -9.88978 -9.88099 -1.01255 -0.94790 -0.93406 -0.79947 -0.79164 -0.73847 -0.72417 -0.71298 -0.69377 -0.68594 -0.68388 -0.66423 -0.64125 -0.60612 -0.58564 -0.56486 -0.55773 -0.54928 -0.52604 -0.51917 -0.51505 -0.50884 -0.48300 -0.46662 -0.43706 -0.42958 -0.42840 -0.42385 -0.41791 -0.41191 -0.39935 -0.39830 -0.39182 -0.38938 -0.38605 -0.38257 -0.38139 -0.37260 -0.37104 -0.36242 -0.35331 -0.35099 -0.34672 -0.33863 -0.33012 -0.32353 -0.31853 -0.31606 -0.31088 -0.30503 -0.30281 -0.30133 -0.28664 -0.28496 -0.27693 -0.27420 -0.26301 -0.24516 -0.24373 -0.23764 -0.23424 -0.22861 -0.20485 -0.11436 -0.07698 -0.05498 -0.04592 -0.02536 0.01730 0.03807 0.07787 0.07967 0.08396 0.08737 0.09018 0.09250 0.09927 0.10478 0.10803 0.12903 0.13095 0.13856 0.14167 0.14508 0.14654 0.14944 0.15026 0.15171 0.15238 0.15700 0.16218 0.16637 0.16923 0.17280 0.17553 0.17825 0.18003 0.18603 0.18995 0.19162 0.19768 0.20099 0.21102 0.21691 0.21780 0.22107 0.22294 0.22976 0.23638 0.23702 0.24325 0.24954 0.25172 0.25639 0.26807 0.26831 0.27632 0.27738 0.27920 0.28722 0.29406 0.29924 0.30287 0.30567 0.31007 0.31391 0.31711 0.32332 0.32959 0.33169 0.33802 0.34476 0.34634 0.35101 0.35553 0.35832 0.36348 0.36385 0.36849 0.37247 0.38000 0.38404 0.39292 0.39799 0.40022 0.40473 0.40840 0.41173 0.41935 0.42811 0.42890 0.44058 0.44736 0.44951 0.45446 0.45852 0.47265 0.47828 0.48378 0.48906 0.49837 0.50174 0.50887 0.52340 0.52574 0.54045 0.54898 0.55439 0.57531 0.60134 0.61455 0.61623 0.62083 0.64370 0.65028 0.65986 0.66255 0.67274 0.67871 0.69713 0.70259 0.71829 0.72556 0.74979 0.76797 0.79388 0.80741 0.82162 0.82541 0.83495 0.84580 0.85465 0.86969 0.88107 0.89984 0.90812 0.91426 0.92886 0.94713 0.95003 0.96737 0.97286 0.98505 0.98927 1.00197 1.00891 1.01540 1.03721 1.03789 1.03974 1.04384 1.05449 1.06178 1.07728 1.08013 1.08310 1.09432 1.10160 1.11781 1.12378 1.14300 1.15605 1.17071 1.19126 1.19670 1.20552 1.21675 1.23717 1.26176 1.27430 1.28062 1.38339 1.38675 1.39656 1.46044 1.47149 1.51306 1.65266 1.66386 1.73674 22.27347 22.39746 22.47880 22.49701 22.50324 22.52720 22.56039 22.56733 22.56889 22.58936 22.61866 22.63517 22.64910 22.66379 22.67160 22.67834 22.68247 22.72148 22.72805 22.77164 22.78117 41.50280 41.54484 41.54923 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 O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.222388 -0.284626 -0.249788 -0.352876 -0.386112 -0.356539 -0.572819 -0.355317 0.503429 -0.431289 -0.405796 -0.694757 0.293597 -0.367440 -0.369977 0.000381 0.309868 -0.358352 -0.368692 0.237159 -0.337620 -0.360844 0.171089 -0.500038 0.190406 0.190068 0.211853 0.211799 0.190652 0.190753 0.210716 0.210478 0.195240 0.195430 0.238801 0.237673 0.210568 0.210360 0.216392 0.263721 0.269766 0.273578 0.272943 0.274357 0.272916 0.244306 0.233861 0.243114 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 O O O C C C C C C C C C C C C C C C C C C C C C -0.222388 -0.284626 -0.249788 0.027598 0.037540 0.024865 -0.151625 0.035353 0.503429 -0.192488 -0.168123 -0.057437 0.293597 -0.103718 -0.100211 0.000381 0.309868 -0.084774 -0.095749 0.237159 -0.063263 -0.087928 0.171089 0.221242 0.00000 6.59687893e-01 -8.47001474e-01 1.03108354e-01 3.99097663e+02 1.85651326e+01 2.11954498e+02 -2.92726958e+01 1.93223765e+01 1.65913167e+02 -20.5117 -6.4935 -0.0017 -0.0008 0.0011 2.0143 3.1396 18.0526 21.8140 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 -16.9376 15.9286 21.7337 30.6674 45.9168 52.1802 63.1349 71.2800 86.5476 97.5909 108.1292 111.2681 118.5159 134.2633 141.2579 174.1481 206.2338 210.3297 234.3929 251.3791 254.1960 286.9466 305.8860 341.3133 347.2414 390.8755 403.4712 413.5880 431.7373 444.4443 462.0489 477.6950 527.9317 560.3155 627.0092 631.1317 641.6396 669.0356 697.6553 703.9003 720.6552 737.6579 751.1911 773.6636 784.8295 789.7111 812.4582 853.8683 861.5868 872.3421 876.3904 882.4104 890.1336 917.7201 922.5687 975.3712 976.6778 989.7818 998.5831 1003.5721 1008.5082 1011.4759 1013.8159 1015.5100 1063.0367 1070.2875 1073.3810 1076.9876 1113.8182 1114.1352 1116.2757 1130.1580 1148.8515 1150.3612 1185.3499 1190.7166 1193.6491 1220.1371 1229.6356 1239.8536 1251.2906 1275.8102 1283.0130 1285.6615 1286.4689 1293.3697 1304.3727 1313.5013 1322.7100 1346.4135 1354.0960 1376.1218 1379.0420 1390.2805 1406.9430 1410.8603 1423.8890 1451.6027 1461.7800 1462.4093 1463.3430 1468.4218 1476.1287 1477.9576 1484.4466 1488.4430 1489.8654 1499.3389 1530.2365 1566.3625 1577.2109 1614.9894 1617.8229 1622.9275 2951.0834 2956.2748 2966.9804 2970.6096 2972.5344 2980.3608 2987.7822 3002.4289 3004.9014 3018.6680 3032.3208 3050.2793 3069.1973 3071.6252 3106.6528 3122.5054 3124.7106 3146.4634 3149.9816 3152.3800 3155.5444 3158.6018 3166.7305 3181.0004 1.9908 2.9914 4.8360 4.1032 4.8118 4.3858 3.1632 3.6540 3.3749 1.3856 1.8461 3.2465 4.5297 2.2039 4.3746 4.5759 4.8865 4.6610 1.1100 5.4315 5.3819 4.6716 4.9442 3.3157 4.1950 3.7657 2.8481 2.9442 3.4637 4.7870 4.1064 7.0912 3.3790 4.9062 6.9902 6.2790 5.4857 5.0424 3.5929 4.6644 1.0652 1.1013 3.9358 5.5345 3.1618 1.3032 4.5114 1.4369 1.4925 1.2512 1.2972 1.8455 1.8953 5.6121 7.3604 1.2884 1.2972 1.3989 1.3690 1.4192 3.9452 3.2756 3.0476 2.6861 2.8231 4.0529 1.3819 2.2986 2.3932 1.2644 1.3772 1.2866 1.6280 2.8361 1.1281 1.6644 1.1545 2.2280 1.3745 1.3548 3.5579 1.1603 1.3536 3.8516 1.0886 1.1098 1.3521 1.2988 1.4001 1.4718 1.6342 5.6086 4.6256 1.2165 3.9180 3.3724 1.1879 1.0497 1.0728 1.0750 1.0514 1.0810 1.0807 1.0440 1.0853 1.0924 2.5253 2.6366 10.0025 7.1956 7.6975 6.3695 6.4321 9.6543 1.0589 1.0588 1.0590 1.0588 1.0364 1.0591 1.0975 1.1005 1.0296 1.1023 1.1043 1.1048 1.1006 1.0993 1.1045 1.0886 1.0889 1.0889 1.1047 1.0941 1.0893 1.0957 1.0965 1.0962 0.0003 0.0004 0.0013 0.0023 0.0060 0.0070 0.0074 0.0109 0.0149 0.0078 0.0127 0.0237 0.0375 0.0234 0.0514 0.0818 0.1225 0.1215 0.0359 0.2022 0.2049 0.2266 0.2726 0.2276 0.2980 0.3390 0.2732 0.2967 0.3804 0.5571 0.5165 0.9534 0.5549 0.9075 1.6192 1.4736 1.3307 1.3298 1.0303 1.3617 0.3259 0.3531 1.3085 1.9518 1.1474 0.4788 1.7546 0.6173 0.6528 0.5610 0.5870 0.8466 0.8848 2.7848 3.6910 0.7222 0.7291 0.8074 0.8043 0.8421 2.3641 1.9745 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