Gaussian 09 GINC-KIMIK2072 CBGUSER 000154959 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 501.2124699999997 0 1 AuxInfo=1/0/N:29,28,25,27,16,21,26,23,20,19,15,22,24,18,11,10,13,12,14,17,9,1,7,6,8,4,5,3,2/E:(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1,27.1/rA:47ISOO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;s6;s9;s9;s7s10;s7s11;s6;s10;s11;s3s14;s8;s14;s12;s13;s17s18;s18s19;s1s15;s16;s20s24;s21s25;s2;s3;s6;s15;s16;s19;s20;s21;s22;s23;s25;s26;s27;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27274.inp" -scrdir="/scratch/" chk=000154959.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000154959 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 47 127 32 16 16 16 14 14 14 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 1 126.9004000 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 5 0 0 0 0 2 2 2 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 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 R50 1 2 2 2 2 3 3 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 24 25 25 26 27 28 28 28 29 29 29 24 4 5 8 28 17 29 9 14 30 12 13 18 41 10 11 12 15 13 16 20 21 17 19 24 31 25 32 22 22 23 23 33 26 34 27 35 36 37 26 27 38 39 40 42 43 44 45 46 47 2.076 1.4511 1.4494 1.7223 1.7788 1.3629 1.4259 1.4211 1.4012 1.0157 1.347 1.3471 1.4277 1.0288 1.3986 1.3985 1.4052 1.4057 1.4051 1.4058 1.3924 1.3922 1.4003 1.4003 1.3917 1.0875 1.3917 1.0869 1.3949 1.3949 1.3949 1.3948 1.087 1.3971 1.0885 1.3972 1.0885 1.0875 1.087 1.389 1.389 1.0856 1.0871 1.086 1.0916 1.0924 1.0911 1.0947 1.0945 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 8 17 9 9 14 12 2 2 18 6 6 10 9 9 12 9 9 13 7 7 10 7 7 11 6 6 17 10 10 24 11 11 25 3 3 14 8 8 22 14 14 23 12 12 26 13 13 27 17 17 18 18 18 19 1 1 15 16 16 27 20 20 24 21 21 25 2 2 2 42 42 43 3 3 3 45 45 46 2 2 2 2 2 2 3 6 6 6 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 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 5 8 28 8 28 28 29 14 30 30 13 18 41 41 10 11 11 12 15 15 13 16 16 10 20 20 11 21 21 17 19 19 24 31 31 25 32 32 14 22 22 22 23 23 23 33 33 26 34 34 27 35 35 18 36 36 19 37 37 15 26 26 27 38 38 24 39 39 25 40 40 42 43 44 43 44 44 45 46 47 46 47 47 120.5497 108.4234 106.8651 110.9453 107.8688 100.1771 117.0056 132.3077 112.7909 114.8699 120.0927 118.1946 115.0914 113.8969 119.7709 119.6587 120.5704 117.7706 121.779 120.4504 117.7802 121.7749 120.4449 121.8954 120.0639 118.0407 121.8906 120.0588 118.0506 121.0008 119.7486 119.2506 120.3778 120.851 118.7706 120.3755 122.0345 117.5893 120.5037 119.1252 120.371 119.9859 120.0115 120.0027 120.372 121.345 118.283 121.6615 119.7566 118.5818 121.6595 119.7772 118.5632 119.9983 119.5323 120.4641 120.0055 120.6203 119.3742 120.3423 120.1491 119.5086 119.512 120.2422 120.2457 119.9609 118.7327 121.3063 119.9574 119.936 120.1065 109.0441 107.8688 109.3466 109.7111 111.2055 109.5977 110.3974 110.8962 108.2497 109.9914 108.6277 108.6119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 28 28 4 4 4 5 5 5 8 8 8 29 29 17 17 17 14 14 30 30 9 9 30 30 13 13 12 12 2 2 41 41 6 6 11 11 6 6 10 10 9 9 15 15 9 9 12 12 9 9 16 16 9 9 13 13 7 7 10 10 7 7 11 11 6 6 19 19 6 6 17 17 10 10 31 31 11 11 32 32 3 3 14 14 8 8 23 23 8 8 22 22 14 14 33 33 12 12 34 34 13 13 35 35 1 1 15 15 16 16 38 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 8 8 8 8 8 8 28 28 28 28 28 28 28 28 28 17 17 29 29 29 9 9 9 9 14 14 14 14 12 12 13 13 18 18 18 18 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 20 20 20 20 21 21 21 21 17 17 17 17 19 19 19 19 24 24 24 24 25 25 25 25 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 18 41 18 41 18 41 42 43 44 42 43 44 42 43 44 14 22 45 46 47 10 11 10 11 17 19 17 19 10 20 11 21 22 23 22 23 12 15 12 15 13 16 13 16 7 20 7 20 24 31 24 31 7 21 7 21 25 32 25 32 26 34 26 34 27 35 27 35 3 22 3 22 23 33 23 33 1 26 1 26 27 38 27 38 18 36 18 36 17 36 17 36 19 37 19 37 18 37 18 37 24 39 24 39 25 40 25 40 20 39 20 39 21 40 21 40 -169.0252 51.6393 -34.5057 -173.8411 79.2296 -60.1058 -55.825 63.2646 -177.6116 173.196 -67.7145 51.4094 57.1258 176.2154 -64.6608 89.9931 -90.065 63.0103 -59.157 -178.2096 90.0849 -89.9556 -92.1047 87.8547 179.9323 -0.0457 2.1574 -177.8207 -0.0086 179.9959 0.0089 -179.9915 70.6763 -109.3582 -149.5245 30.441 179.9665 -0.0471 0.0074 179.9938 -179.9662 0.0412 -0.0071 -179.9997 0.0004 179.9961 -179.9862 0.0095 -179.9973 0.29 -0.0112 -179.7239 -0.0011 179.9992 179.9916 -0.008 -179.9998 -0.3074 0.0077 179.7002 179.9817 -0.0036 -0.014 -179.9994 -179.9982 0.0071 0.0015 -179.9933 -0.0444 -179.9856 179.9338 -0.0075 179.9805 -0.0555 0.002 179.9661 179.9524 0.017 -0.329 179.7355 -0.0007 179.9266 -179.7065 0.2208 -179.9305 -0.7721 0.0115 179.17 179.9554 0.8049 -0.0101 -179.1606 -179.9609 0.1146 0.0046 -179.9199 -0.0006 179.9249 -179.9658 -0.0403 0.0201 -179.9865 -179.9944 -0.0009 0.0055 -179.984 -179.9997 0.0108 -179.9568 0.05 -0.0212 179.9855 -0.0058 179.9836 -179.9331 0.0563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 282 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 47 47 47 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= 22791 NPrTT= 115607 LenC2= 18758 LenP2D= 57093. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 335 RedAO= T EigKep= 3.31D-04 NBF= 335 NBsUse= 335 1.00D-06 EigRej= -1.00D+00 NBFU= 335 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00494 0.00607 0.00942 0.01252 0.01377 0.01616 0.01872 0.01907 0.01939 0.01955 0.02042 0.02059 0.02073 0.02082 0.02103 0.02111 0.02117 0.02123 0.02133 0.02143 0.02151 0.02155 0.02156 0.02162 0.02170 0.02177 0.02183 0.02184 0.02194 0.02203 0.02207 0.02215 0.02218 0.02288 0.02339 0.02413 0.03838 0.04733 0.06378 0.06694 0.08362 0.08543 0.10235 0.10790 0.11359 0.12312 0.13276 0.14679 0.15374 0.15788 0.15903 0.15974 0.15988 0.15996 0.15998 0.15999 0.16000 0.16016 0.16023 0.16038 0.16072 0.16179 0.16276 0.16450 0.16946 0.18869 0.21788 0.21997 0.22335 0.22483 0.22592 0.23475 0.23539 0.23980 0.24205 0.24466 0.24563 0.24736 0.24940 0.24972 0.25013 0.25061 0.25326 0.25563 0.26169 0.33273 0.33834 0.34307 0.34429 0.34535 0.34622 0.34672 0.34686 0.34984 0.35001 0.35136 0.35151 0.35180 0.35206 0.35286 0.35340 0.35527 0.36359 0.38762 0.40258 0.40959 0.41213 0.41898 0.41989 0.42160 0.42373 0.42816 0.43022 0.44037 0.44867 0.44966 0.45112 0.45496 0.45610 0.45866 0.45975 0.46497 0.46566 0.46843 0.46980 0.47002 0.48124 0.48380 0.50294 0.52715 0.54507 0.54651 0.56849 0.93064 RFO step: Lambda=-3.70488703D-08. 1 2 0.00125360 0.00000083 0.00000057 0.00000023 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 R50 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 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 4.07203 3.07545 3.08097 3.93359 3.65909 2.65486 2.77820 2.67061 2.64958 1.93831 2.58694 2.59193 2.66315 1.96690 2.70867 2.70958 2.75845 2.71998 2.75784 2.71832 2.72129 2.71844 2.71753 2.68287 2.62563 2.06251 2.63328 2.07016 2.64096 2.70282 2.69728 2.65592 2.06581 2.62751 2.06732 2.62955 2.06754 2.06358 2.07264 2.71343 2.71415 2.06986 2.06623 2.06978 2.07591 2.07674 2.07638 2.08997 2.08868 2.07749 2.12105 1.87217 1.87818 1.83577 1.84653 1.90280 2.04947 2.24761 2.05129 1.97830 2.05294 1.96568 1.76922 1.97673 2.13698 2.07039 2.07420 2.05750 2.15194 2.07227 2.06513 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0.00082 0.00082 -0.00050 -0.00055 -0.00017 -0.00022 0.00068 0.00077 0.00037 0.00046 0.00001 -0.00003 0.00002 -0.00001 0.00056 0.00051 0.00033 0.00027 -0.00001 0.00005 0.00004 0.00011 0.00003 0.00002 -0.00002 -0.00003 -0.00004 0.00000 -0.00010 -0.00006 -0.00005 -0.00007 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00001 0.00009 0.00010 0.00005 0.00006 0.00000 0.00001 -0.00003 -0.00002 -0.00011 0.00005 -0.00019 -0.00004 -0.00007 -0.00009 0.00002 0.00001 0.00009 0.00004 0.00011 0.00006 -0.00002 -0.00002 -0.00003 -0.00003 0.00018 0.00010 0.00000 -0.00007 0.00000 0.00007 0.00005 0.00012 -0.00001 0.00000 -0.00007 -0.00005 0.00003 0.00002 0.00005 0.00003 0.00000 0.00004 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00011 -0.00014 -0.00005 -0.00008 0.00002 0.00002 0.00002 0.00002 4.07203 3.07560 3.08110 3.93390 3.65890 2.65464 2.77809 2.67059 2.64963 1.93829 2.58688 2.59198 2.66322 1.96692 2.70866 2.70965 2.75855 2.71996 2.75786 2.71828 2.72131 2.71841 2.71754 2.68285 2.62564 2.06250 2.63331 2.07016 2.64103 2.70278 2.69726 2.65593 2.06581 2.62752 2.06732 2.62958 2.06754 2.06359 2.07263 2.71341 2.71410 2.06986 2.06624 2.06978 2.07591 2.07675 2.07636 2.08999 2.08871 2.07749 2.12097 1.87250 1.87827 1.83586 1.84657 1.90223 2.04955 2.24760 2.05125 1.97839 2.05294 1.96545 1.76912 1.97678 2.13699 2.07038 2.07420 2.05750 2.15194 2.07226 2.06512 2.14853 2.06933 2.16147 2.04951 2.07172 2.15271 2.05378 2.07655 2.03284 2.18180 2.06761 2.09444 2.08565 2.10300 2.10836 2.08984 2.08458 1.98121 2.18433 2.11746 2.04242 2.16034 2.08022 2.10350 2.08706 2.09255 2.12006 2.04420 2.11877 2.10905 2.04198 2.13215 2.09019 2.13381 2.05916 2.10573 2.08980 2.08714 2.08613 2.06859 2.12838 2.10404 2.09296 2.08609 2.07653 2.10733 2.09917 2.09793 2.09866 2.08646 1.86011 1.83072 1.86478 1.96216 1.97461 1.95962 1.93352 1.93080 1.83704 1.91624 1.92150 1.92357 2.97925 0.86152 -1.02310 -3.14083 0.95028 -1.16745 -0.79649 1.28753 -2.91234 -3.08806 -1.00404 1.07928 1.22879 -2.97038 -0.88706 3.12389 -0.03816 1.10829 -1.02093 -3.09844 0.91773 -2.28555 -2.34960 0.73030 -3.06040 0.12873 0.20262 -2.89143 0.01054 3.11815 0.04440 -3.11608 1.25100 -1.91278 -3.03745 0.08196 3.13749 0.05511 0.05772 -3.02466 -3.09066 0.07278 -0.00850 -3.12824 -0.06198 3.11400 3.02317 -0.08403 -3.13642 0.01956 0.06486 -3.06235 -0.04577 3.11495 3.07498 -0.04749 -3.11939 0.05283 0.04410 -3.06686 -3.06375 0.05970 0.04566 -3.11407 -3.10623 0.03051 0.01732 -3.12912 0.01098 -3.11104 3.10828 -0.01373 -3.13473 -0.00586 0.05527 -3.09905 -3.13263 -0.00563 -0.00557 3.12142 -0.00986 -3.13593 3.10120 -0.02487 -3.13911 0.01005 -0.01947 3.12968 3.13233 -0.01650 0.01186 -3.13697 -3.08938 0.01756 0.02957 3.13652 -0.06376 3.11243 3.09059 -0.01640 0.01327 3.13607 -3.10940 0.01339 0.01747 3.14139 -3.11901 0.00490 3.09262 -0.03026 -0.03451 3.12578 -0.02175 3.13740 3.10438 -0.01966 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000009 0.008917 0.001253 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.506409e-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 R50 1 2 2 2 2 3 3 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 24 25 25 26 27 28 28 28 29 29 29 24 4 5 8 28 17 29 9 14 30 12 13 18 41 10 11 12 15 13 16 20 21 17 19 24 31 25 32 22 22 23 23 33 26 34 27 35 36 37 26 27 38 39 40 42 43 44 45 46 47 2.1548 1.6275 1.6304 2.0816 1.9363 1.4049 1.4702 1.4132 1.4021 1.0257 1.3689 1.3716 1.4093 1.0408 1.4334 1.4338 1.4597 1.4394 1.4594 1.4385 1.44 1.4385 1.4381 1.4197 1.3894 1.0914 1.3935 1.0955 1.3975 1.4303 1.4273 1.4055 1.0932 1.3904 1.094 1.3915 1.0941 1.092 1.0968 1.4359 1.4363 1.0953 1.0934 1.0953 1.0985 1.099 1.0988 1.106 1.1053 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 8 17 9 9 14 12 2 2 18 6 6 10 9 9 12 9 9 13 7 7 10 7 7 11 6 6 17 10 10 24 11 11 25 3 3 14 8 8 22 14 14 23 12 12 26 13 13 27 17 17 18 18 18 19 1 1 15 16 16 27 20 20 24 21 21 25 2 2 2 42 42 43 3 3 3 45 45 46 2 2 2 2 2 2 3 6 6 6 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 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 5 8 28 8 28 28 29 14 30 30 13 18 41 41 10 11 11 12 15 15 13 16 16 10 20 20 11 21 21 17 19 19 24 31 31 25 32 32 14 22 22 22 23 23 23 33 33 26 34 34 27 35 35 18 36 36 19 37 37 15 26 26 27 38 38 24 39 39 25 40 40 42 43 44 43 44 44 45 46 47 46 47 47 121.5271 107.2673 107.6121 105.1818 105.7983 109.0227 117.4259 128.7786 117.5302 113.3484 117.625 112.6251 101.3686 113.2581 122.4401 118.6248 118.843 117.8864 123.2969 118.7323 118.3233 123.1001 118.5651 123.8426 117.4262 118.7034 123.3407 117.6736 118.9771 116.4743 125.0101 118.4618 120.0009 119.4993 120.4946 120.7991 119.7359 119.4421 113.511 125.1511 121.3276 117.0264 123.7754 119.1862 120.5209 119.5828 119.8923 121.4691 117.1226 121.3999 120.8394 116.9961 122.1639 119.7561 122.262 117.9805 120.6516 119.7349 119.5839 119.5276 118.5191 121.9482 120.5528 119.9206 119.5207 118.976 120.7434 120.2718 120.2032 120.2464 119.5428 106.5728 104.8887 106.8439 112.4269 113.1395 112.2786 110.781 110.6234 105.2526 109.7968 110.0942 110.2149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 28 28 4 4 4 5 5 5 8 8 8 29 29 17 17 17 14 14 30 30 9 9 30 30 13 13 12 12 2 2 41 41 6 6 11 11 6 6 10 10 9 9 15 15 9 9 12 12 9 9 16 16 9 9 13 13 7 7 10 10 7 7 11 11 6 6 19 19 6 6 17 17 10 10 31 31 11 11 32 32 3 3 14 14 8 8 23 23 8 8 22 22 14 14 33 33 12 12 34 34 13 13 35 35 1 1 15 15 16 16 38 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 8 8 8 8 8 8 28 28 28 28 28 28 28 28 28 17 17 29 29 29 9 9 9 9 14 14 14 14 12 12 13 13 18 18 18 18 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 20 20 20 20 21 21 21 21 17 17 17 17 19 19 19 19 24 24 24 24 25 25 25 25 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 18 41 18 41 18 41 42 43 44 42 43 44 42 43 44 14 22 45 46 47 10 11 10 11 17 19 17 19 10 20 11 21 22 23 22 23 12 15 12 15 13 16 13 16 7 20 7 20 24 31 24 31 7 21 7 21 25 32 25 32 26 34 26 34 27 35 27 35 3 22 3 22 23 33 23 33 1 26 1 26 27 38 27 38 18 36 18 36 17 36 17 36 19 37 19 37 18 37 18 37 24 39 24 39 25 40 25 40 20 39 20 39 21 40 21 170.7782 49.4354 -58.5496 -179.8924 54.526 -66.8167 -45.6007 73.8049 -166.831 -176.8985 -57.4929 61.8711 70.4307 -170.1636 -50.7996 179.0115 -2.1511 63.4548 -58.542 -177.5743 52.6107 -130.9209 -134.6128 41.8556 -175.3872 7.3315 11.5885 -165.6929 0.6033 178.6585 2.5428 -178.5379 71.6445 -109.6235 -174.0517 4.6803 179.7655 3.1544 3.3045 -173.3066 -177.0836 4.1689 -0.4861 -179.2335 -3.5489 178.4192 173.221 -4.811 -179.7011 1.1246 3.7149 -175.4594 -2.6216 178.4725 176.1837 -2.7222 -178.7286 3.0256 2.5269 -175.7189 -175.5451 3.4146 2.6134 -178.4269 -177.9738 1.7475 0.9942 -179.2846 0.6352 -178.2519 178.1025 -0.7846 -179.6029 -0.331 3.1653 -177.5628 -179.4919 -0.3252 -0.3259 178.8408 -0.5636 -179.6741 177.6873 -1.4232 -179.8677 0.5698 -1.1158 179.3217 179.4696 -0.9494 0.6769 -179.7421 -177.008 1.0061 1.6982 179.7123 -3.6551 178.3278 177.0753 -0.9418 0.76 179.6814 -178.1552 0.7662 1.0007 179.9878 -178.7059 0.2812 177.2003 -1.7262 -1.9744 179.099 -1.2473 179.7585 177.8668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 501.2124699999997 AuxInfo=1/0/N:29,28,25,27,16,21,26,23,20,19,15,22,24,18,11,10,13,12,14,17,9,1,7,6,8,4,5,3,2/E:(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1,27.1/rA:47ISOO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;s6;s9;s9;s7s10;s7s11;s6;s10;s11;s3s14;s8;s14;s12;s13;s17s18;s18s19;s1s15;s16;s20s24;s21s25;s2;s3;s6;s15;s16;s19;s20;s21;s22;s23;s25;s26;s27;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.396553 0.000000 6.761046 5.533803 0.000000 9.794422 1.451150 6.728341 0.000000 7.708656 1.449444 4.827066 2.518916 0.000000 5.590505 6.621015 2.813971 7.960982 6.280558 0.000000 6.244341 10.029941 6.975470 11.359944 9.933123 4.191284 0.000000 8.475357 1.722254 4.822128 2.579089 2.617592 5.629184 8.985649 0.000000 5.470861 7.690236 4.218413 9.038780 7.455277 1.421083 2.770201 6.661773 0.000000 4.353887 8.130622 5.056858 9.534013 7.830402 2.439144 2.406108 7.317415 1.398629 0.000000 6.746082 8.543761 5.053319 9.811874 8.454803 2.437688 2.406021 7.313431 1.398548 2.429358 0.000000 4.897597 9.336846 6.413496 10.720208 9.125426 3.707689 1.347019 8.479023 2.400472 1.405218 2.764941 0.000000 7.035639 9.684774 6.410759 10.958408 9.645866 3.706742 1.347084 8.475671 2.400440 2.765061 1.405120 2.334250 0.000000 5.953517 5.265696 2.399186 6.581588 5.036943 1.401201 5.238249 4.228045 2.581370 3.450672 3.448158 4.728120 4.726320 0.000000 3.027474 7.646359 4.901134 9.088463 7.184303 2.844791 3.681450 7.118375 2.450068 1.405667 3.725502 2.439804 4.170151 3.576189 0.000000 7.919800 8.506560 4.893704 9.666565 8.492558 2.842303 3.681493 7.110135 2.450078 3.725625 1.405814 4.170178 2.439778 3.571323 4.899942 0.000000 6.532220 4.618690 1.362934 5.875195 4.181593 2.438345 6.552193 3.721465 3.814234 4.658511 4.655357 6.000502 5.998099 1.400338 4.554961 4.548434 0.000000 7.452525 2.707027 3.653407 3.877332 3.017502 4.201481 7.664449 1.427710 5.257861 5.956900 5.953394 7.153012 7.150159 2.800336 5.820501 5.813284 2.416034 0.000000 6.191773 4.874702 3.667350 6.145689 4.998637 2.423105 5.266376 3.721572 3.057026 3.740630 3.738244 4.819794 4.817988 1.400315 3.930897 3.926397 2.416227 2.415975 0.000000 4.338869 9.995814 7.392439 11.397058 9.736182 4.837463 2.373243 9.316752 3.665412 2.398514 4.157260 1.392360 3.608019 5.773006 2.772200 5.562535 6.992517 8.046313 5.796868 0.000000 8.408404 10.647712 7.387605 11.848787 10.707833 4.835947 2.373114 9.310596 3.665290 4.157238 2.398431 3.607831 1.392218 5.770002 5.562366 2.772201 6.988328 8.041192 5.793825 4.746129 0.000000 7.259021 3.344444 2.377821 4.521483 3.065610 3.711519 7.651086 2.444342 5.001443 5.784505 5.780964 7.097276 7.094450 2.425270 5.591661 5.584258 1.394910 1.394911 2.789897 8.034793 8.029740 0.000000 6.954265 3.690096 4.152657 4.867933 4.110877 3.701386 6.583441 2.444641 4.450896 5.074485 5.071531 6.131482 6.129098 2.425130 5.096129 5.090259 2.789831 1.394892 1.394759 7.018970 7.014768 2.416072 0.000000 2.075955 8.465646 6.153544 9.903115 7.976717 4.236483 4.168458 8.121306 3.716226 2.427240 4.856358 2.821648 4.996194 4.899649 1.391748 6.133785 5.826313 6.912871 5.103933 2.412318 6.354878 6.767981 6.157082 0.000000 9.160405 9.608268 6.144706 10.685806 9.701087 4.233923 4.168416 8.110537 3.716141 4.856393 2.427274 4.996111 2.821541 4.894307 6.133687 1.391671 5.818680 6.903798 5.098719 6.354960 2.412345 6.758851 6.149811 7.282914 0.000000 3.022466 9.613273 7.293324 11.033882 9.232743 5.059522 3.659026 9.167193 4.185124 2.786743 5.026874 2.435686 4.769832 5.854708 2.402197 6.409028 6.930334 7.951842 5.926613 1.397069 6.012297 7.903534 7.039954 1.388980 7.375863 0.000000 9.374890 10.623026 7.285937 11.734236 10.742576 5.057415 3.659002 9.157891 4.185067 5.026943 2.786764 4.769756 2.435610 5.850348 6.408952 2.402170 6.924027 7.944159 5.922295 6.012401 1.397152 7.895872 7.033809 7.375885 1.388977 7.205118 0.000000 7.722286 1.778836 6.388079 2.601518 2.616753 6.817070 9.654465 2.685709 7.640182 7.829733 8.540977 8.894359 9.502451 5.549446 7.269847 8.737052 5.307945 3.342977 4.842763 9.371499 10.515324 4.291242 3.700616 7.873970 9.844075 8.916468 10.678954 0.000000 6.015359 5.859104 1.425886 7.103479 4.861868 3.430474 7.369082 5.536158 4.717202 5.219330 5.777122 6.597452 7.029880 3.236389 4.718688 5.885301 2.378159 4.453986 4.470352 7.367329 8.139963 3.214772 4.966070 5.778732 7.195845 7.029597 8.222211 6.604624 0.000000 5.796060 7.046592 2.406462 8.372084 6.537690 1.015723 4.679097 6.132956 2.041923 2.954554 2.924325 4.198489 4.178071 2.047478 3.229967 3.173972 2.565118 4.725458 3.306505 5.283273 5.250210 3.953423 4.470039 4.575640 4.516954 5.447580 5.398873 7.412676 2.900921 0.000000 3.080168 6.817639 4.034031 8.266788 6.238480 2.521244 4.574444 6.388177 2.711997 2.174063 4.104405 3.429239 4.837837 3.001932 1.087548 5.062397 3.739514 5.105950 3.552819 3.859674 6.210787 4.742956 4.597145 2.139326 6.396050 3.381005 6.883021 6.586590 3.732749 2.799507 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5.232450 6.116844 1.397538 1.430269 2.841842 7.875070 8.505070 0.000000 5.541738 3.956245 4.219774 5.166906 4.586782 3.767823 6.790427 2.501985 4.504969 4.678766 5.636968 5.899995 6.675794 2.453071 4.237112 6.103655 2.820150 1.427340 1.405451 6.520573 7.904166 2.464553 0.000000 2.154827 7.620700 6.291137 8.983550 7.867098 4.369661 4.202696 7.219246 3.781323 2.449930 4.914604 2.837970 5.029438 4.531370 1.389424 6.251090 5.643502 6.106087 4.235413 2.435035 6.422419 6.341344 5.090285 0.000000 9.342025 10.739325 5.876668 12.164561 10.474290 4.289915 4.221167 9.293303 3.790045 4.929505 2.462450 5.042080 2.851572 5.417806 6.262033 1.393470 6.191987 7.975698 6.135430 6.438928 2.451523 7.422512 7.396942 7.371358 0.000000 3.107989 8.971848 7.427572 10.289675 9.278092 5.228977 3.684592 8.451401 4.301346 2.869069 5.115205 2.469317 4.810952 5.594619 2.470555 6.541499 6.830130 7.326063 5.250056 1.390420 6.071971 7.601172 6.188516 1.435885 7.469862 0.000000 9.533401 11.730152 7.059110 13.161889 11.549222 5.149533 3.685305 10.304867 4.293099 5.111798 2.860138 4.804905 2.461294 6.336402 6.533217 2.457514 7.286356 8.964103 6.896197 6.069286 1.391500 8.530559 8.218113 7.446786 1.436268 7.268736 0.000000 5.379962 1.936310 6.160042 2.881819 2.850682 6.662848 9.701085 3.272562 7.494554 7.260769 8.871746 8.500104 9.856901 5.465506 6.121201 9.487225 5.127115 3.587933 4.985889 8.666298 11.228785 4.254513 4.029415 6.412486 10.869851 7.747068 11.680457 0.000000 8.109649 5.622383 1.470162 7.038172 4.531208 4.092450 8.316422 5.144762 5.470534 6.406873 6.193847 7.789305 7.616645 3.733047 6.308467 5.879446 2.457188 4.321040 4.909852 8.845850 8.527596 2.891581 5.142661 7.562415 7.015485 8.765607 8.274021 6.412631 0.000000 6.566317 7.082038 2.123296 8.630966 6.617787 1.025710 4.844728 6.072217 2.095070 3.300248 2.707912 4.507461 4.108682 2.039090 3.819858 2.735890 2.483903 4.707668 3.352898 5.753318 5.100607 3.874998 4.484998 5.197579 4.063140 6.048937 5.085313 7.174613 3.512160 0.000000 3.147218 6.058063 4.178545 7.567798 6.067491 2.671580 4.671206 5.579306 2.774868 2.193187 4.190381 3.484145 4.923455 2.599582 1.091431 5.224823 3.535263 4.345306 2.699204 3.936189 6.345086 4.307225 3.614130 2.158888 6.541759 3.459306 7.025175 5.236745 5.420431 3.440653 0.000000 8.248310 8.704885 3.782480 10.139606 8.368378 2.579580 4.675295 7.314523 2.776711 4.196819 2.198296 4.924694 3.487102 3.537129 5.233493 1.095480 4.101065 6.007470 4.477195 6.350697 3.939325 5.324617 5.639893 6.543509 2.154654 7.044542 3.447382 8.979789 4.942261 2.195622 5.183153 0.000000 4.948615 5.985220 4.553384 7.264502 6.435609 2.770875 4.689960 4.663571 2.840405 2.823795 3.901546 3.856749 4.697697 2.177846 2.807639 4.687039 3.449392 3.449908 1.093180 4.564816 5.963296 3.934638 2.168351 3.727714 5.919388 4.523881 6.479170 5.654905 5.870424 3.751998 2.722339 4.583260 0.000000 5.277466 10.745033 8.430242 12.080256 11.022446 5.929918 2.581464 9.936876 4.644870 3.471090 4.845751 2.169550 3.949367 6.620561 3.938802 6.236849 7.977126 8.721568 6.375140 1.093979 4.850874 8.920397 7.503867 3.442211 6.799697 2.171418 6.205271 9.700217 9.854134 6.655556 5.029667 7.020705 5.488280 0.000000 8.926102 12.364970 8.221378 13.795485 12.336702 5.893752 2.583564 11.056451 4.648381 4.850932 3.471395 3.948052 2.166869 7.063626 6.236755 3.938372 8.250642 9.701609 7.363495 4.848030 1.094096 9.474715 8.722413 6.778488 3.459527 6.201752 2.180420 11.985428 9.568988 6.109764 7.013234 5.032858 6.689508 4.646391 0.000000 7.495240 3.271439 2.798385 4.601870 2.633131 4.598770 8.790877 2.599388 5.944881 6.603141 6.939153 8.038716 8.312501 3.474594 6.205938 6.885235 2.185138 2.168798 3.933246 8.900389 9.397883 1.092000 3.442185 7.297950 8.147559 8.596444 9.331547 4.438734 2.608882 4.582747 5.230096 6.005057 5.025837 9.954349 10.395672 0.000000 5.593273 4.177579 5.316091 5.135804 5.134426 4.664435 7.152959 2.763567 5.191344 5.166045 6.288564 6.230194 7.176726 3.443172 4.665287 6.846527 3.916943 2.189337 2.168021 6.678105 8.400872 3.459360 1.096795 5.283078 8.087503 6.274143 8.802659 4.075181 6.218958 5.463103 4.193416 6.477078 2.491803 7.601624 9.139505 4.345779 0.000000 10.279127 11.136163 6.125486 12.527284 10.800908 4.944784 5.315454 9.639945 4.681095 5.914584 3.454965 6.117854 3.946572 5.976177 7.196034 2.159656 6.559493 8.378855 6.763041 7.523899 3.436057 7.737204 7.936756 8.362353 1.095320 8.528124 2.193836 11.435310 7.102835 4.565921 7.375851 2.478407 6.659970 7.893932 4.360615 8.359220 8.664963 0.000000 3.161954 9.550429 8.425594 10.792032 9.933020 6.298462 4.562799 9.158459 5.394622 3.962222 6.181097 3.463554 5.778085 6.592535 3.452374 7.613148 7.792619 8.119477 6.157817 2.164053 6.965849 8.480911 6.973876 2.200042 8.500566 1.093404 8.217277 8.170513 9.728888 7.119235 4.351221 8.135107 5.423697 2.519371 6.978482 9.460584 6.946170 9.569458 0.000000 10.581577 12.770165 8.017581 14.187334 12.575396 6.217664 4.564578 11.303098 5.388299 6.179538 3.955265 5.773981 3.456019 7.392699 7.606091 3.441268 8.299022 9.980637 7.948084 6.965114 2.161326 9.532285 9.249144 8.478135 2.194045 8.217949 1.095281 12.760591 9.170881 6.099072 8.116497 4.339387 7.522801 6.984223 2.525731 10.303075 9.816645 2.516098 9.125656 0.000000 7.180249 2.504077 5.782667 3.010948 3.753995 6.195174 9.403666 1.040840 7.092249 7.273489 8.189273 8.487522 9.274569 4.799406 6.661457 8.484485 4.495180 2.056171 4.018909 8.986425 10.457332 3.326129 2.625350 7.323318 9.736529 8.478955 10.667205 3.381629 6.134868 6.726766 5.919165 7.860730 4.732983 9.958698 11.293018 3.625808 2.449372 10.127289 9.114368 11.660299 0.000000 5.489468 2.483846 6.937522 2.957750 3.758118 7.171507 9.910728 3.488128 7.884610 7.553815 9.245593 8.697049 10.147488 5.944431 6.417393 9.920024 5.782810 3.944744 5.217540 8.761253 11.520433 4.889308 4.151728 6.572615 11.282697 7.810320 12.029696 1.098527 7.295059 7.787406 5.655042 9.468031 5.745525 9.747590 12.229056 5.172427 3.900673 11.880269 8.150676 13.104453 3.256743 0.000000 5.700985 2.459782 6.709537 3.156775 2.981189 7.392842 10.440632 4.184814 8.242394 7.972544 9.639767 9.209122 10.622319 6.271995 6.760556 10.263708 5.832615 4.536109 5.933132 9.317187 12.007255 4.998502 5.063967 6.971827 11.655085 8.321883 12.469689 1.098963 6.810655 7.831417 5.853950 9.747298 6.611603 10.351681 12.757848 5.028961 5.163568 12.218348 8.681319 13.554799 4.368304 1.826367 0.000000 4.516168 2.487886 5.379982 3.772991 3.048558 5.681865 8.665954 3.311493 6.469745 6.206961 7.866097 7.460665 8.831533 4.561895 5.054534 8.535977 4.354527 3.170579 4.153556 7.657156 10.215006 3.718579 3.421617 5.401369 9.923988 6.768858 10.697257 1.098772 5.806089 6.220379 4.149589 8.079782 4.804394 8.707727 10.963473 4.095965 3.629145 10.530848 7.253622 11.783873 3.548165 1.833770 1.824987 0.000000 8.859631 5.606966 2.130330 6.877619 4.602155 4.622373 8.874898 4.918158 6.014497 7.035658 6.644792 8.407441 8.099094 4.114177 7.007171 6.178829 2.787479 4.263236 5.149251 9.509460 8.939799 2.891964 5.216334 8.285052 7.246478 9.472543 8.578172 6.685517 1.105967 4.087603 6.136170 5.153800 6.142687 10.506027 10.008231 2.411805 6.249831 7.215719 10.450068 9.431727 5.907635 7.501470 7.148992 6.200117 0.000000 7.777017 4.952913 2.127843 6.370286 3.688120 4.611220 8.818671 4.874855 5.977461 6.719663 6.874312 8.144524 8.257722 4.079477 6.382940 6.734953 2.749829 4.211093 5.116756 9.069455 9.272345 2.849764 5.163303 7.526083 7.936372 8.820576 9.136109 5.701127 1.105283 4.177977 5.396034 5.859442 6.122698 10.116408 10.281236 2.381290 6.194683 8.101816 9.715256 10.072580 5.889342 6.660956 5.968584 5.165638 1.809098 0.000000 8.667769 6.655668 2.054352 8.071046 5.472201 4.473340 8.482670 6.243246 5.755153 6.753378 6.318655 8.063476 7.706931 4.430756 6.766158 5.891519 3.333751 5.385477 5.725838 9.166101 8.509529 3.962022 6.116242 8.028861 6.910066 9.168432 8.169387 7.369105 1.099363 3.697407 5.949495 4.980393 6.607469 10.135335 9.547290 3.702831 7.206061 6.922714 10.145776 9.005702 7.230076 8.285271 7.697067 6.722574 1.807544 1.808312 0.000000 0.1265550 0.0808293 0.0532506 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 22791 NPrTT= 115607 LenC2= 18537 LenP2D= 56151. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 335 RedAO= T EigKep= 3.80D-04 NBF= 335 NBsUse= 335 1.00D-06 EigRej= -1.00D+00 NBFU= 335 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 316 316 316 316 316 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1607.86793812189 -1608.10216765155 -0.234229529660 -1608.32839474389 -0.226227092339 -1607.15802561567 1.170369128223 -1608.44313834665 -1.285112730979 -1608.54276625159 -0.099627904940 -1608.54787772513 -0.005111473544 -1608.54931583588 -0.001438110742 -1608.54960858907 -0.000292753190 -1608.54964450840 -0.000035919333 -1608.54964776342 -0.000003255022 -1608.54964796163 -0.000000198211 -1608.54964800729 -0.000000045658 -1608.54964801411 -0.000000006820 -1608.54964801462 -0.000000000511 -1608.54964801458 0.000000000036 -1608.54964801466 -0.000000000073 -1608.54964801 17 1.596813258279e+03 -9.314737882801e+03 3.332619817063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 359339 IEndB= 359339 NGot= 402653184 MDV= 402423046 LenX= 402423046 LenY= 402310380 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. 1.79593788e+00 8.26278504e-02 -8.00808873e-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 53 16 8 8 8 7 7 7 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 -0.012368960 0.018469272 0.004972474 0.080478555 -0.011673541 -0.088048935 0.016493476 -0.026486342 0.029360093 -0.158316885 -0.067549661 -0.040298855 0.030178631 0.080887885 0.155890620 -0.005162390 0.001263312 0.027227336 0.029381998 0.006037084 -0.015968723 0.031483717 -0.035514694 0.000865324 -0.025933766 -0.004205516 -0.003691660 -0.022568290 -0.003912327 0.011097286 -0.025698614 -0.000161382 0.012906199 0.013497565 -0.014227019 -0.004791945 0.009478843 0.013429946 -0.004770680 0.033835872 0.005429613 -0.013714879 -0.014956147 0.022122562 0.006137611 -0.006184145 -0.028355940 0.005571355 -0.019434899 0.002016331 -0.016091980 -0.014954644 -0.006286054 -0.003278821 -0.001201388 -0.002830152 -0.014289991 0.013383803 0.037424779 -0.009715176 0.027299648 -0.033069482 -0.011230127 -0.003111788 -0.001081590 0.007439130 0.008130396 0.002670354 -0.007866423 -0.017950031 -0.020488663 0.010484959 -0.026922164 -0.001321051 0.013763509 0.034156886 -0.000189720 -0.017369746 0.028027355 0.011232207 -0.015192027 0.010052825 0.031537058 -0.030650846 -0.003599834 0.015481487 0.010229030 -0.004204679 -0.003164085 0.008965050 -0.002994220 -0.004967194 0.001123331 -0.005496817 0.005153617 0.001798613 0.006365128 0.000508012 -0.000358352 0.003647064 -0.002778999 -0.001543936 0.002893521 0.004856608 -0.001751945 -0.002346728 -0.000680745 0.002731626 -0.001604823 -0.000079374 -0.006696059 -0.002730480 -0.005630100 0.001821935 0.001000426 0.004544130 -0.000870922 0.004513331 -0.004051730 -0.001928375 -0.007975925 0.000363398 0.003067182 -0.000176267 -0.002275136 -0.004447012 -0.003124447 0.004945676 -0.001057665 0.005621347 0.000810243 0.000375000 -0.006720750 0.005653938 -0.001436822 0.004719491 0.009228754 -0.003389578 0.001099200 -0.003085767 0.004623815 0.158316885 0.026945533 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1608.66030457424 -1608.66031223548 -0.000007661234 -1608.66031148352 0.000000751957 -1608.66031232046 -0.000000836942 -1608.66031236517 -0.000000044712 -1608.66031237622 -0.000000011044 -1608.66031237809 -0.000000001876 -1608.66031237812 -0.000000000023 -1608.66031237815 -0.000000000038 -1608.66031237816 -0.000000000009 -1608.66031238 10 1.593811544557e+03 -9.176993978850e+03 3.266004992064e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 359339 IEndB= 359339 NGot= 402653184 MDV= 402423046 LenX= 402423046 LenY= 402310380 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 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5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.03644 0.96153 0.90727 0.86422 1.05923 0.60860 0.54087 0.84829 0.02687 0.02211 0.03226 0.74112 1.22724 0.97892 1.00492 1.16220 0.58233 1.79668 1.79677 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-0.408170 -0.386292 -0.416967 -0.256012 -0.176862 -0.231602 -0.763253 -0.530437 0.348663 0.289295 0.234914 0.272303 0.273457 0.268743 0.301345 0.231800 0.232745 0.255013 0.236438 0.267670 0.265092 0.296160 0.280180 0.232464 0.250419 0.242811 0.00000 1.92263036e+00 -4.83047660e-01 2.62275894e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8868 -1.2278 0.6666 5.0826 -247.1773 -178.2687 -177.1048 -10.0972 2.3537 -15.0435 -46.3270 22.5816 23.7455 -10.0972 2.3537 -15.0435 703.6512 -255.3995 155.9896 61.6258 -108.9489 56.2406 19.3557 -99.8067 55.3110 0.6767 -18880.8035 -5651.2395 -2004.2626 752.6306 -295.0206 562.8716 927.8678 -120.5758 1054.2177 -3026.6641 -2837.3417 -1293.6328 145.6697 4.4550 396.9640 0 -1608.6603124 3.852E-9 1.668E-5 -34.4430261,16.788851,17.6541752,-7.5070405,1.7499199,-11.1844961 C01 [X(C21H18I1N3O3S1)] 1.9226304 -0.4830477 0.2622759 @ 0.000001471 0.000000393 0.000003607 0.000017181 0.000025050 -0.000065615 -0.000050111 -0.000024967 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AuxInfo=1/0/N:29,28,25,27,16,21,26,23,20,19,15,22,24,18,11,10,13,12,14,17,9,1,7,6,8,4,5,3,2/E:(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1,27.1/rA:47ISOO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;s6;s9;s9;s7s10;s7s11;s6;s10;s11;s3s14;s8;s14;s12;s13;s17s18;s18s19;s1s15;s16;s20s24;s21s25;s2;s3;s6;s15;s16;s19;s20;s21;s22;s23;s25;s26;s27;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000154959 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H18IN3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 501.2124699999997 0 1 AuxInfo=1/0/N:29,28,25,27,16,21,26,23,20,19,15,22,24,18,11,10,13,12,14,17,9,1,7,6,8,4,5,3,2/E:(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1,27.1/rA:47ISOO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;s6;s9;s9;s7s10;s7s11;s6;s10;s11;s3s14;s8;s14;s12;s13;s17s18;s18s19;s1s15;s16;s20s24;s21s25;s2;s3;s6;s15;s16;s19;s20;s21;s22;s23;s25;s26;s27;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28543.inp" -scrdir="/scratch/" chk=000154959-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000154959 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 47 127 32 16 16 16 14 14 14 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 1 126.9004000 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 5 0 0 0 0 2 2 2 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 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| 0.000172 0.000053 0.098668 0.025057 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.032155e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2708.5171318157 335 775 335 106 106 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 47 47 47 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 0 501.2124699999997 AuxInfo=1/0/N:29,28,25,27,16,21,26,23,20,19,15,22,24,18,11,10,13,12,14,17,9,1,7,6,8,4,5,3,2/E:(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1,27.1/rA:47ISOO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;s6;s9;s9;s7s10;s7s11;s6;s10;s11;s3s14;s8;s14;s12;s13;s17s18;s18s19;s1s15;s16;s20s24;s21s25;s2;s3;s6;s15;s16;s19;s20;s21;s22;s23;s25;s26;s27;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.978486 0.000000 7.086837 5.671323 0.000000 8.192389 1.627461 7.192196 0.000000 7.311844 1.630380 4.903467 2.842830 0.000000 5.805195 6.734214 2.623796 8.263482 6.490161 0.000000 6.353862 10.316942 6.875733 11.749177 10.390446 4.308700 0.000000 7.137119 2.081563 4.908519 2.998775 2.961178 5.659866 9.213770 0.000000 5.607508 7.804659 4.010884 9.305342 7.704283 1.413228 2.896381 6.704538 0.000000 4.449636 7.916674 4.970250 9.389043 7.966844 2.494990 2.496098 7.012066 1.433368 0.000000 6.886761 9.061004 4.796825 10.537304 8.924143 2.448404 2.492265 7.807097 1.433850 2.468484 0.000000 4.991765 9.263417 6.346037 10.690511 9.390145 3.798120 1.368948 8.319735 2.478411 1.459712 2.808978 0.000000 7.150621 10.225199 6.213445 11.680906 10.180798 3.772372 1.371592 8.990501 2.484216 2.817896 1.459386 2.344471 0.000000 5.582872 5.414722 2.377735 6.906940 5.317241 1.402095 5.325848 4.263067 2.538727 3.227613 3.667593 4.619179 4.934164 0.000000 3.086243 7.023094 4.979396 8.483928 7.127707 2.982368 3.771910 6.424241 2.528139 1.439351 3.811157 2.494494 4.249119 3.228829 0.000000 8.129729 9.395238 4.633976 10.845994 9.138855 2.898024 3.770154 8.017902 2.525444 3.811487 1.438474 4.243279 2.491304 4.041084 5.048328 0.000000 6.347793 4.692573 1.404892 6.205088 4.283052 2.414866 6.650993 3.706103 3.777947 4.544030 4.785469 5.968253 6.151873 1.438054 4.385206 4.860424 0.000000 6.321115 2.928481 3.770718 4.213139 3.367305 4.254138 7.868677 1.409277 5.303361 5.668562 6.417641 7.004889 7.615385 2.855213 5.177853 6.670681 2.445992 0.000000 5.175211 5.099053 3.686138 6.447720 5.433491 2.503103 5.444315 3.772567 3.105712 3.363165 4.251224 4.612411 5.288633 1.419713 3.174917 4.821756 2.455514 2.461309 0.000000 4.417438 9.689137 7.433553 11.051309 9.935369 4.987737 2.400789 8.923031 3.789721 2.494719 4.249023 1.440047 3.651815 5.614054 2.845227 5.682754 6.948551 7.698382 5.390664 0.000000 8.556251 11.498736 7.195994 12.940746 11.416628 4.943928 2.404869 10.166566 3.794571 4.256085 2.496666 3.651882 1.438539 6.135515 5.685245 2.844755 7.265573 8.803756 6.538317 4.804682 0.000000 6.693184 3.457250 2.487492 4.891553 3.182406 3.711880 7.794378 2.421478 4.995025 5.601780 6.043084 7.022063 7.373880 2.472035 5.232449 6.116844 1.397538 1.430268 2.841842 7.875070 8.505070 0.000000 5.541737 3.956244 4.219773 5.166906 4.586781 3.767823 6.790427 2.501984 4.504969 4.678766 5.636968 5.899996 6.675794 2.453071 4.237111 6.103655 2.820150 1.427340 1.405452 6.520573 7.904167 2.464553 0.000000 2.154827 7.620700 6.291137 8.983550 7.867098 4.369661 4.202696 7.219245 3.781322 2.449930 4.914605 2.837969 5.029439 4.531370 1.389424 6.251090 5.643501 6.106087 4.235412 2.435035 6.422419 6.341344 5.090285 0.000000 9.342025 10.739324 5.876667 12.164560 10.474290 4.289914 4.221166 9.293302 3.790045 4.929505 2.462449 5.042080 2.851571 5.417806 6.262033 1.393469 6.191987 7.975697 6.135430 6.438928 2.451524 7.422511 7.396941 7.371357 0.000000 3.107989 8.971848 7.427573 10.289675 9.278092 5.228978 3.684592 8.451401 4.301346 2.869069 5.115206 2.469317 4.810953 5.594619 2.470556 6.541500 6.830130 7.326063 5.250056 1.390419 6.071972 7.601172 6.188517 1.435886 7.469862 0.000000 9.533401 11.730152 7.059110 13.161890 11.549222 5.149533 3.685304 10.304867 4.293099 5.111798 2.860137 4.804905 2.461294 6.336402 6.533217 2.457514 7.286356 8.964104 6.896197 6.069287 1.391500 8.530559 8.218113 7.446786 1.436269 7.268736 0.000000 5.379962 1.936310 6.160041 2.881819 2.850682 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5.420432 3.440654 0.000000 8.248310 8.704885 3.782480 10.139606 8.368378 2.579579 4.675295 7.314522 2.776712 4.196820 2.198296 4.924694 3.487102 3.537128 5.233492 1.095480 4.101065 6.007470 4.477194 6.350697 3.939325 5.324617 5.639893 6.543509 2.154654 7.044542 3.447382 8.979789 4.942261 2.195622 5.183153 0.000000 4.948615 5.985219 4.553385 7.264502 6.435609 2.770876 4.689961 4.663570 2.840405 2.823795 3.901547 3.856750 4.697697 2.177847 2.807638 4.687039 3.449393 3.449908 1.093180 4.564816 5.963297 3.934637 2.168351 3.727714 5.919388 4.523881 6.479171 5.654905 5.870424 3.751999 2.722339 4.583260 0.000000 5.277465 10.745033 8.430242 12.080255 11.022445 5.929918 2.581464 9.936875 4.644870 3.471090 4.845751 2.169550 3.949368 6.620560 3.938802 6.236849 7.977126 8.721567 6.375139 1.093979 4.850874 8.920396 7.503867 3.442211 6.799697 2.171417 6.205271 9.700217 9.854134 6.655556 5.029667 7.020705 5.488280 0.000000 8.926101 12.364969 8.221378 13.795485 12.336702 5.893752 2.583563 11.056451 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3.454965 6.117854 3.946571 5.976176 7.196034 2.159655 6.559493 8.378856 6.763041 7.523898 3.436056 7.737204 7.936756 8.362352 1.095320 8.528123 2.193836 11.435310 7.102836 4.565921 7.375851 2.478407 6.659971 7.893932 4.360615 8.359220 8.664963 0.000000 3.161954 9.550429 8.425595 10.792033 9.933021 6.298463 4.562799 9.158459 5.394623 3.962222 6.181098 3.463554 5.778086 6.592535 3.452375 7.613148 7.792620 8.119477 6.157817 2.164053 6.965850 8.480911 6.973876 2.200043 8.500566 1.093405 8.217277 8.170514 9.728889 7.119236 4.351221 8.135107 5.423697 2.519370 6.978482 9.460585 6.946170 9.569458 0.000000 10.581577 12.770165 8.017582 14.187335 12.575396 6.217664 4.564578 11.303098 5.388299 6.179539 3.955264 5.773982 3.456019 7.392699 7.606091 3.441269 8.299022 9.980637 7.948084 6.965114 2.161326 9.532285 9.249145 8.478135 2.194046 8.217949 1.095281 12.760591 9.170882 6.099072 8.116498 4.339387 7.522801 6.984223 2.525731 10.303075 9.816645 2.516098 9.125656 0.000000 7.180249 2.504077 5.782667 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7.831417 5.853951 9.747299 6.611603 10.351681 12.757849 5.028962 5.163569 12.218348 8.681320 13.554799 4.368304 1.826368 0.000000 4.516168 2.487886 5.379982 3.772991 3.048557 5.681865 8.665955 3.311493 6.469745 6.206960 7.866098 7.460665 8.831534 4.561895 5.054534 8.535977 4.354527 3.170579 4.153556 7.657156 10.215006 3.718579 3.421617 5.401369 9.923987 6.768858 10.697257 1.098771 5.806088 6.220379 4.149589 8.079782 4.804394 8.707727 10.963473 4.095966 3.629145 10.530848 7.253623 11.783873 3.548165 1.833770 1.824987 0.000000 8.859631 5.606965 2.130329 6.877619 4.602155 4.622373 8.874898 4.918157 6.014497 7.035658 6.644793 8.407441 8.099094 4.114177 7.007171 6.178829 2.787479 4.263235 5.149251 9.509460 8.939799 2.891964 5.216333 8.285051 7.246477 9.472543 8.578172 6.685517 1.105967 4.087603 6.136170 5.153800 6.142687 10.506027 10.008231 2.411804 6.249831 7.215720 10.450068 9.431727 5.907635 7.501469 7.148991 6.200116 0.000000 7.777018 4.952913 2.127842 6.370286 3.688121 4.611219 8.818671 4.874854 5.977461 6.719663 6.874312 8.144524 8.257721 4.079477 6.382939 6.734953 2.749828 4.211093 5.116756 9.069454 9.272345 2.849764 5.163302 7.526082 7.936371 8.820576 9.136109 5.701128 1.105282 4.177976 5.396033 5.859441 6.122698 10.116408 10.281235 2.381290 6.194683 8.101815 9.715256 10.072580 5.889342 6.660956 5.968584 5.165638 1.809097 0.000000 8.667769 6.655668 2.054351 8.071046 5.472201 4.473339 8.482669 6.243245 5.755152 6.753378 6.318655 8.063475 7.706930 4.430756 6.766157 5.891518 3.333751 5.385477 5.725838 9.166100 8.509529 3.962022 6.116242 8.028861 6.910065 9.168432 8.169387 7.369105 1.099363 3.697406 5.949495 4.980393 6.607468 10.135335 9.547289 3.702831 7.206061 6.922714 10.145776 9.005702 7.230076 8.285271 7.697067 6.722574 1.807544 1.808312 0.000000 C21H18IN3O3S 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 0 501.2124699999997 AuxInfo=1/0/N:29,28,25,27,16,21,26,23,20,19,15,22,24,18,11,10,13,12,14,17,9,1,7,6,8,4,5,3,2/E:(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,26.1,27.1/rA:47ISOO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;s6;s9;s9;s7s10;s7s11;s6;s10;s11;s3s14;s8;s14;s12;s13;s17s18;s18s19;s1s15;s16;s20s24;s21s25;s2;s3;s6;s15;s16;s19;s20;s21;s22;s23;s25;s26;s27;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1265550 0.0808293 0.0532506 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= 22791 NPrTT= 115607 LenC2= 18537 LenP2D= 56151. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 335 RedAO= T EigKep= 3.80D-04 NBF= 335 NBsUse= 335 1.00D-06 EigRej= -1.00D+00 NBFU= 335 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 316 316 316 316 316 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1607.94629098395 -1607.62279015721 0.323500826745 -1608.05488411431 -0.432093957101 -1608.31203789711 -0.257153782796 -1608.55177011934 -0.239732222229 -1608.56424094307 -0.012470823738 -1608.64676875173 -0.082527808652 -1608.65755975894 -0.010791007209 -1608.65910080888 -0.001541049945 -1608.66009235721 -0.000991548333 -1608.66020076770 -0.000108410491 -1608.66020981268 -0.000009044978 -1608.66021279225 -0.000002979563 -1608.66021308587 -0.000000293626 -1608.66021317628 -0.000000090411 -1608.66021319074 -0.000000014459 -1608.66021319346 -0.000000002720 -1608.66021319406 -0.000000000601 -1608.66021319410 -0.000000000036 -1608.66021319405 0.000000000051 -1608.66021319 20 1.593811577987e+03 -9.176994024749e+03 3.266005101753e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 359887 IEndB= 359887 NGot= 402653184 MDV= 402422498 LenX= 402422498 LenY= 402309832 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. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652375 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. 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= 700000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.43D-14 1.00D-09 XBig12= 4.89D+03 6.29D+01. AX will form 144 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 1.38D+03 6.89D+00. 141 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 7.60D+00 2.89D-01. 141 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 6.19D-03 6.70D-03. 122 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 2.56D-06 2.00D-04. 20 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 2.89D-10 1.49D-06. 3 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 3.30D-14 3.44D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 712 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 412.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 654.152 -65.160 394.510 -10.160 -21.243 187.971 1607.848 -159.513 834.661 -25.218 -79.247 418.187 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12499S Fri Sep 1 02:36:05 2017 -88.27738 -18.81987 -18.76585 -18.76455 -14.05633 -14.03650 -14.00629 -9.98738 -9.98388 -9.97869 -9.97215 -9.96651 -9.96097 -9.96081 -9.95828 -9.94961 -9.94663 -9.94255 -9.93571 -9.93432 -9.92950 -9.92888 -9.92878 -9.92769 -9.92675 -9.92612 -9.92283 -9.91965 -7.86951 -5.88983 -5.88753 -5.88603 -0.99446 -0.96276 -0.90355 -0.87792 -0.87628 -0.84960 -0.80246 -0.79064 -0.77688 -0.74297 -0.71256 -0.70747 -0.70718 -0.70317 -0.68536 -0.67702 -0.65244 -0.64343 -0.61562 -0.59480 -0.58519 -0.58202 -0.56635 -0.55531 -0.54529 -0.51956 -0.51731 -0.50174 -0.49248 -0.48612 -0.45603 -0.44632 -0.44316 -0.43747 -0.43290 -0.42968 -0.42456 -0.42320 -0.42176 -0.42059 -0.41525 -0.40800 -0.40331 -0.39949 -0.39372 -0.39028 -0.38947 -0.38082 -0.37580 -0.37250 -0.35323 -0.34946 -0.34230 -0.33481 -0.32918 -0.32705 -0.32016 -0.31245 -0.31179 -0.30902 -0.28897 -0.26396 -0.25799 -0.25111 -0.24910 -0.24495 -0.24249 -0.23951 -0.23745 -0.23181 -0.22371 -0.21907 -0.20699 -0.18361 -0.12898 -0.11662 -0.08013 -0.06914 -0.05610 -0.04797 -0.04614 -0.03115 -0.02112 -0.01805 -0.00552 0.01278 0.02107 0.02381 0.03443 0.03970 0.05668 0.06988 0.07333 0.08172 0.08931 0.09083 0.09695 0.09920 0.10502 0.11678 0.12326 0.12499 0.12901 0.13582 0.13688 0.14325 0.14431 0.14563 0.14846 0.15494 0.15637 0.15858 0.16152 0.16442 0.18113 0.18406 0.18993 0.20087 0.20482 0.21158 0.21539 0.21756 0.22029 0.22351 0.23149 0.23586 0.24375 0.24437 0.24844 0.25742 0.26076 0.26401 0.26980 0.27010 0.27825 0.28354 0.28692 0.29192 0.30131 0.30266 0.31046 0.31490 0.32124 0.32528 0.32960 0.33645 0.33901 0.34437 0.34955 0.35364 0.35886 0.36045 0.36374 0.36469 0.36938 0.37262 0.37446 0.37985 0.38371 0.38773 0.39223 0.39783 0.40108 0.40559 0.40971 0.41196 0.41721 0.42602 0.43238 0.43622 0.44045 0.44477 0.44841 0.45344 0.46287 0.46977 0.47275 0.47725 0.48753 0.50425 0.50600 0.52049 0.52308 0.54053 0.55001 0.55788 0.56084 0.57119 0.57972 0.58727 0.58960 0.59625 0.60590 0.61196 0.61573 0.62224 0.62865 0.63433 0.64296 0.64752 0.65251 0.67123 0.67652 0.68777 0.69058 0.69810 0.71026 0.72588 0.73474 0.74211 0.75580 0.77041 0.77223 0.77307 0.78767 0.79346 0.80487 0.81258 0.82785 0.84296 0.85697 0.86760 0.88316 0.90367 0.90958 0.91779 0.92452 0.93251 0.94292 0.95466 0.95681 0.96432 0.96957 0.97750 0.98706 0.99557 1.00307 1.02498 1.03942 1.04559 1.04832 1.05381 1.07217 1.07662 1.09352 1.10371 1.11597 1.12356 1.12892 1.15098 1.16189 1.18147 1.19386 1.19924 1.22288 1.24218 1.25520 1.29056 1.30601 1.34818 1.36047 1.37036 1.43269 1.44056 1.46331 1.47262 1.50449 1.53393 1.57668 1.78154 5.07304 5.08206 5.10691 7.27930 13.09150 22.24324 22.30852 22.42661 22.48760 22.50175 22.50469 22.53830 22.54969 22.55283 22.57962 22.58771 22.61918 22.65302 22.66647 22.67642 22.68562 22.69801 22.74106 22.75963 22.76551 22.78209 31.49578 31.53705 31.56652 41.40700 41.43329 41.53805 191.49810 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 I S O O O N N N 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 0.092401 0.972571 -0.318524 -0.540955 -0.548277 -0.482743 -0.027992 -0.484708 0.225754 0.232977 0.242419 -0.104072 -0.091137 0.267822 -0.221623 -0.384678 0.164301 0.276817 -0.276641 -0.296739 -0.306483 -0.408435 -0.386212 -0.417190 -0.256014 -0.176810 -0.231623 -0.763223 -0.530321 0.348675 0.289181 0.234986 0.272339 0.273429 0.268743 0.301312 0.231790 0.232741 0.255026 0.236461 0.267663 0.265089 0.296148 0.280176 0.232420 0.250382 0.242773 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 27 28 29 I S O O O N N N C C C C C C C C C C C C C C C C C C C C C 0.092401 0.972571 -0.318524 -0.540955 -0.548277 -0.134068 -0.027992 -0.217044 0.225754 0.232977 0.242419 -0.104072 -0.091137 0.267822 0.067558 -0.149692 0.164301 0.276817 -0.004302 -0.023310 -0.037739 -0.107123 -0.154421 -0.417190 -0.023272 0.078217 0.004838 0.078190 0.195255 0.00000 1.98903683e+00 -1.57332226e-01 1.30872077e-01 6.54151810e+02 -6.51603560e+01 3.94509558e+02 -1.01598655e+01 -2.12433577e+01 1.87971189e+02 -8.6779 -5.1934 -2.8388 -0.0009 -0.0008 0.0002 8.6600 14.1297 16.7621 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.3373 13.8212 16.5845 35.2390 37.5080 45.6961 50.5185 87.8360 97.5511 106.7537 113.1686 117.2274 136.0616 142.9945 148.8121 161.7915 167.9620 182.3731 201.2260 210.3114 239.0084 250.7328 259.5392 277.0647 291.1498 312.4038 316.0933 345.2791 367.8439 388.3937 397.5441 403.7775 424.1008 450.1736 455.7528 467.2614 478.3709 520.1095 527.1889 537.0300 540.2590 552.4480 576.3426 597.2580 610.1245 618.3340 633.1479 648.7220 674.3494 706.9705 717.3024 720.9245 739.1636 769.9215 785.4630 800.3955 802.5987 808.8717 831.9963 836.9647 853.5754 862.1461 868.7669 877.0205 886.5342 887.8828 926.5046 932.1827 936.5048 945.1311 967.3274 978.4912 996.9437 997.1072 1003.1447 1021.8252 1050.0487 1077.2816 1117.0094 1117.0547 1122.3860 1154.3906 1155.3230 1169.0209 1176.0117 1181.4274 1213.3645 1226.7824 1250.8545 1273.1609 1280.0872 1281.9386 1290.3146 1312.7594 1336.9542 1352.7893 1386.1304 1392.8901 1408.7021 1414.2557 1418.4110 1432.4395 1433.8933 1444.7574 1452.9289 1465.1590 1466.4955 1473.0871 1480.3436 1511.5708 1512.6418 1539.5170 1546.6146 1574.8802 1594.8661 1605.0627 1624.5519 2978.3467 3028.0727 3074.0861 3129.2778 3129.4386 3135.9198 3142.0149 3156.3728 3158.6185 3170.3446 3173.5526 3175.3603 3177.7317 3178.7927 3182.7319 3191.4772 3340.3746 3481.1393 8.2859 5.6208 8.2310 5.9105 6.1052 5.0169 5.8406 5.6413 4.4072 4.0048 4.0126 7.5970 1.3466 4.0840 5.2694 5.5702 3.7694 3.1663 3.2256 2.7982 3.9265 4.3400 3.5875 4.2524 5.3158 5.1967 7.5762 6.6109 7.4102 4.0154 3.7641 4.4518 5.9695 4.5170 3.8421 5.2121 3.1046 3.9159 7.2247 7.0626 5.3703 4.5216 2.5737 2.4241 6.5405 4.7393 3.1860 4.3313 5.9164 5.8007 4.8694 4.0425 3.4509 1.5276 3.0627 1.5551 4.1543 4.3784 1.7280 1.5890 4.4358 1.6528 4.3136 1.6995 1.6958 2.1744 2.1673 1.9919 6.0189 1.3217 1.3590 1.3319 2.3075 1.5510 2.7413 2.1288 2.2612 4.8990 1.2980 1.8767 1.9006 1.3700 1.3670 1.2081 1.7882 1.2816 1.6646 1.7657 2.7357 1.7405 1.4523 1.5523 2.8360 2.5595 2.1196 2.6153 3.4765 3.8383 1.0586 1.0613 4.2274 2.5807 1.8477 3.3206 2.4793 1.1114 1.6320 2.4595 1.3677 6.2029 4.3395 6.3753 6.7851 4.1473 6.2395 6.5535 6.4379 1.0319 1.0239 1.1048 1.0857 1.0897 1.1017 1.0894 1.0878 1.0952 1.0945 1.0997 1.0945 1.1053 1.0983 1.1078 1.0922 1.0752 1.0744 0.0003 0.0006 0.0013 0.0043 0.0051 0.0062 0.0088 0.0256 0.0247 0.0269 0.0303 0.0615 0.0147 0.0492 0.0688 0.0859 0.0627 0.0620 0.0770 0.0729 0.1322 0.1608 0.1424 0.1923 0.2655 0.2988 0.4460 0.4644 0.5908 0.3569 0.3505 0.4276 0.6326 0.5393 0.4702 0.6705 0.4186 0.6241 1.1831 1.2001 0.9235 0.8131 0.5037 0.5095 1.4345 1.0676 0.7525 1.0740 1.5852 1.7082 1.4761 1.2379 1.1109 0.5335 1.1133 0.5870 1.5767 1.6878 0.7048 0.6558 1.9042 0.7238 1.9182 0.7702 0.7853 1.0099 1.0961 1.0198 3.1102 0.6956 0.7492 0.7514 1.3512 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