Gaussian 09 GINC-KIMIK2103 CBGUSER 000154967 EM64L-G09RevD.01 30-Aug-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 454.2119999999997 0 1 AuxInfo=1/0/N:29,28,25,27,24,16,15,26,21,23,19,22,18,11,10,20,13,14,17,9,12,1,7,6,8,4,5,3,2/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:47BrSOO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;s6;s9;s9;s7s10;s7s11;s6;s10;s11;s3s14;s8;s14;s1s12;s13;s17s18;s18s19;s15;s16;s20s24;s21s25;s2;s3;s6;s15;s16;s19;s21;s22;s23;s24;s25;s26;s27;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27255.inp" -scrdir="/scratch/" chk=000154967.chk nprocshared=8 mem=21GB #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 000154967 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 79 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 78.9183361 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 3 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 21 21 22 23 24 24 25 25 26 27 28 28 28 29 29 29 20 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 27 34 35 36 26 37 27 38 39 40 42 43 44 45 46 47 1.9046 1.451 1.4495 1.7222 1.7789 1.363 1.4258 1.4212 1.4012 1.0157 1.3471 1.3469 1.4276 1.029 1.3986 1.3985 1.405 1.4059 1.4052 1.4058 1.3923 1.3923 1.4004 1.4002 1.3917 1.0868 1.3916 1.087 1.3948 1.395 1.3949 1.3948 1.087 1.3971 1.397 1.0886 1.0876 1.0869 1.3889 1.0856 1.3891 1.0856 1.087 1.086 1.0916 1.0923 1.0912 1.0944 1.0947 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 1 1 12 13 13 27 17 17 18 18 18 19 15 15 26 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 12 26 26 27 34 34 18 35 35 19 36 36 26 37 37 27 38 38 24 39 39 25 40 40 42 43 44 43 44 44 45 46 47 46 47 47 120.5537 108.4304 106.8582 110.9458 107.8649 100.1745 116.9988 132.2959 112.7961 114.8744 120.097 118.1997 115.0892 113.9134 119.7185 119.716 120.5655 117.7809 121.7703 120.4489 117.7762 121.7774 120.4464 121.8886 120.0674 118.044 121.8919 120.0637 118.0444 121.0008 119.7569 119.2423 120.3735 122.0253 117.6006 120.3777 122.0281 117.5935 120.5022 119.1225 120.3753 119.9914 120.0124 119.9963 120.3824 121.3413 118.2761 120.9893 117.3471 121.6636 121.6626 119.7646 118.5727 120.0017 119.7783 120.22 120.0021 120.8597 119.1337 119.5105 120.22 120.2694 119.5102 120.249 120.2408 119.9595 121.0756 118.9649 119.9586 119.9397 120.1017 109.0414 107.8758 109.3518 109.7095 111.1923 109.6036 110.8904 110.4096 108.2479 109.9973 108.6076 108.6212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 12 12 13 13 34 34 15 15 37 37 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 1 26 1 26 27 34 27 34 3 22 3 22 23 33 23 33 26 37 26 37 27 38 27 38 18 35 18 35 17 35 17 35 19 36 19 36 18 36 18 36 24 39 24 39 25 40 25 40 20 39 20 39 21 40 21 40 -169.0302 51.6015 -34.4986 -173.8669 79.2312 -60.1371 -55.7991 63.291 -177.5711 173.2243 -67.6856 51.4523 57.156 176.2462 -64.6159 -90.0028 89.9357 59.2744 -62.9048 178.3171 -89.9624 90.0453 92.3024 -87.6899 179.937 -0.0339 -2.3644 177.6647 0.0018 179.9989 -0.0021 -179.9973 -109.3299 70.643 30.4946 -149.5325 -179.9938 0.0061 -0.0016 179.9983 179.9935 -0.0016 0.0013 -179.9937 0.0 -179.9971 -179.9999 0.003 -179.9963 -0.2797 0.0036 179.7203 0.0005 179.9958 179.9957 -0.009 179.999 0.3046 0.0041 -179.6903 0.0686 179.9938 -179.9341 -0.009 -179.9963 -0.0067 0.0083 179.9979 -0.0439 -179.9817 179.9272 -0.0106 179.9821 -0.1906 0.0106 179.8379 -0.0043 179.9258 -179.7332 0.1969 0.0019 -179.9319 179.7096 -0.2242 -179.9262 0.0066 0.0125 179.9453 179.9588 0.0262 -0.0142 -179.9467 -179.9588 0.8205 0.0142 -179.2066 -0.0125 179.2217 -179.845 -0.6108 179.9362 -0.0411 0.0084 -179.9688 -0.0025 179.9813 -179.9922 -0.0084 -0.0015 179.9762 -179.9317 0.046 -0.0027 -179.9865 179.9311 -0.0528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 18727 LenP2D= 56962. 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 23 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00451 0.00563 0.00961 0.01005 0.01398 0.01487 0.01870 0.01936 0.02009 0.02034 0.02051 0.02070 0.02078 0.02101 0.02105 0.02109 0.02120 0.02134 0.02144 0.02154 0.02155 0.02156 0.02164 0.02168 0.02175 0.02183 0.02184 0.02200 0.02210 0.02216 0.02219 0.02229 0.02237 0.02305 0.02359 0.02851 0.03906 0.06284 0.06547 0.06791 0.08603 0.09461 0.10237 0.10724 0.11673 0.13225 0.14840 0.15491 0.15645 0.15888 0.15965 0.15994 0.15997 0.15998 0.16000 0.16006 0.16021 0.16040 0.16059 0.16083 0.16221 0.16458 0.16583 0.18174 0.18383 0.21582 0.22001 0.22115 0.22346 0.22529 0.22723 0.23422 0.23696 0.24012 0.24484 0.24581 0.24641 0.24737 0.24898 0.24979 0.25009 0.25046 0.25232 0.25922 0.26674 0.30821 0.33775 0.34313 0.34338 0.34466 0.34577 0.34653 0.34727 0.34983 0.35156 0.35164 0.35178 0.35199 0.35246 0.35299 0.35324 0.35398 0.35958 0.38536 0.39891 0.41322 0.41794 0.41992 0.42181 0.42289 0.42488 0.42706 0.42968 0.44397 0.44784 0.44994 0.45199 0.45578 0.45696 0.45756 0.45985 0.46443 0.46541 0.46885 0.46963 0.47059 0.47226 0.49017 0.50337 0.51999 0.54363 0.54779 0.65361 0.95203 RFO step: Lambda=-1.26723549D-08. 1 2 0.00073957 0.00000033 0.00000024 0.00000011 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 3.68773 3.07930 3.07569 3.94810 3.66197 2.66197 2.76833 2.67627 2.64680 1.93812 2.57495 2.58806 2.66198 1.96766 2.70863 2.70674 2.77254 2.71536 2.75364 2.71850 2.73785 2.71789 2.71760 2.68505 2.62760 2.06468 2.63337 2.07047 2.64635 2.71035 2.69547 2.65220 2.06542 2.62559 2.62953 2.06748 2.07083 2.06582 2.71079 2.06859 2.71451 2.06999 2.06676 2.06973 2.07596 2.07676 2.07605 2.09121 2.09128 2.07762 2.12539 1.86846 1.87444 1.84836 1.84326 1.89529 2.05848 2.25313 2.03945 1.97829 2.06548 1.97783 1.74489 1.98067 2.13504 2.06038 2.08581 2.04903 2.14936 2.08353 2.05838 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0.00000 -0.00003 -0.00032 -0.00038 -0.00004 -0.00010 0.00000 0.00000 -0.00006 -0.00005 0.00043 0.00031 0.00031 0.00019 -0.00009 -0.00009 -0.00007 -0.00006 0.00004 0.00006 0.00001 0.00003 0.00007 0.00007 0.00006 0.00006 -0.00005 -0.00004 -0.00004 -0.00004 0.00006 0.00005 0.00004 0.00003 -0.00005 -0.00004 -0.00002 -0.00002 -0.00002 -0.00004 -0.00003 -0.00005 -0.00002 -0.00002 -0.00001 -0.00001 -0.00007 -0.00002 -0.00001 0.00004 -0.00001 0.00005 -0.00007 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00007 0.00002 0.00001 -0.00003 -0.00014 -0.00010 -0.00002 0.00002 0.00011 0.00016 -0.00001 0.00004 0.00006 0.00000 0.00000 -0.00006 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00002 0.00002 0.00003 0.00003 3.68773 3.07927 3.07565 3.94809 3.66197 2.66195 2.76833 2.67629 2.64679 1.93811 2.57494 2.58805 2.66196 1.96766 2.70861 2.70673 2.77255 2.71536 2.75363 2.71849 2.73784 2.71789 2.71762 2.68506 2.62759 2.06467 2.63336 2.07047 2.64637 2.71030 2.69551 2.65218 2.06541 2.62558 2.62952 2.06749 2.07083 2.06582 2.71078 2.06859 2.71451 2.06999 2.06676 2.06972 2.07596 2.07675 2.07604 2.09120 2.09128 2.07761 2.12543 1.86842 1.87446 1.84833 1.84318 1.89537 2.05853 2.25311 2.03948 1.97833 2.06548 1.97785 1.74477 1.98071 2.13505 2.06036 2.08581 2.04903 2.14938 2.08351 2.05838 2.15419 2.07046 2.15429 2.08272 2.04575 2.15076 2.05382 2.07844 2.03173 2.18414 2.06586 2.10616 2.08569 2.09130 2.10630 2.09170 2.08472 1.97802 2.18982 2.11531 2.15208 2.05427 2.07664 2.10801 2.08648 2.08837 2.07641 2.07803 2.12868 2.10696 2.04191 2.13429 2.09179 2.10741 2.08348 2.10761 2.06471 2.11078 2.10895 2.09937 2.07486 2.10466 2.09320 2.08521 2.09004 2.09890 2.09412 2.09840 2.09849 2.08614 1.86211 1.82913 1.86336 1.96072 1.97737 1.95910 1.93522 1.93703 1.83935 1.91813 1.91442 1.91829 2.87168 0.75823 -1.11968 3.05005 0.85283 -1.26062 -0.80744 1.27510 -2.92683 -3.09977 -1.01724 1.06402 1.20750 -2.99316 -0.91190 3.10383 -0.02907 1.09730 -1.03978 -3.11561 -0.96487 2.24428 2.35707 -0.71695 3.13170 -0.06899 -0.18510 2.89739 -0.01917 -3.12835 -0.04159 3.11960 -1.84917 1.31388 0.12536 -2.99477 -3.12837 -0.04130 -0.05529 3.03178 3.07708 -0.08369 0.00109 3.12350 0.06764 -3.10573 -3.02157 0.08825 3.13226 -0.01837 -0.06489 3.06767 0.05084 -3.11061 -3.07252 0.04922 3.11624 -0.05858 -0.04466 3.06371 -0.06937 3.05944 3.10264 -0.05173 3.10386 -0.03034 -0.01897 3.13001 -0.00367 3.12964 -3.09035 0.04296 -3.09224 0.02197 -0.01080 3.10341 0.00111 3.14117 -3.13141 0.00864 0.00923 3.13396 -3.09926 0.02547 3.07651 -0.03100 -0.05575 3.11993 -3.08385 0.02413 0.03603 -3.13918 3.11658 -0.01084 -0.00451 -3.13193 -0.00775 3.11930 -3.12193 0.00512 3.11842 -0.00673 -0.01038 -3.13552 -0.01700 -3.13964 3.11680 -0.00584 0.03742 -3.12057 -3.10266 0.02253 0.02241 -3.13799 -3.10239 0.02039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000005 0.004638 0.000739 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.208532e-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 21 21 22 23 24 24 25 25 26 27 28 28 28 29 29 29 20 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 27 34 35 36 26 37 27 38 39 40 42 43 44 45 46 47 1.9515 1.6295 1.6276 2.0892 1.9378 1.4087 1.4649 1.4162 1.4006 1.0256 1.3626 1.3695 1.4087 1.0412 1.4333 1.4323 1.4672 1.4369 1.4572 1.4386 1.4488 1.4382 1.4381 1.4209 1.3905 1.0926 1.3935 1.0956 1.4004 1.4343 1.4264 1.4035 1.093 1.3894 1.3915 1.0941 1.0958 1.0932 1.4345 1.0947 1.4365 1.0954 1.0937 1.0953 1.0986 1.099 1.0986 1.1066 1.1067 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 12 13 13 27 17 17 18 18 18 19 15 15 26 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 12 26 26 27 34 34 18 35 35 19 36 36 26 37 37 27 38 38 24 39 39 25 40 40 42 43 44 43 44 44 45 46 47 46 47 47 121.7757 107.0548 107.3972 105.903 105.611 108.5922 117.9422 129.0949 116.8521 113.3479 118.3435 113.3212 99.975 113.4841 122.3289 118.0508 119.5081 117.4008 123.1492 119.3773 117.9365 123.4255 118.6291 123.4317 119.3306 117.2131 123.2297 117.6753 119.0857 116.4093 125.1436 118.364 120.6731 119.5027 119.8222 120.6813 119.8465 119.4451 113.3323 125.4676 121.1982 123.2987 117.7074 118.9826 120.7822 119.5472 119.6521 118.9705 119.0621 121.9634 120.7194 116.9944 122.2848 119.8515 120.7476 119.3723 120.7558 118.3038 120.9354 120.8347 120.2851 118.8801 120.5885 119.9307 119.4739 119.7509 120.2585 119.984 120.2297 120.234 119.5274 106.6897 104.8047 106.7628 112.3393 113.2956 112.2472 110.8803 110.9837 105.3836 109.902 109.6884 109.9115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 12 12 13 13 34 34 15 15 37 37 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 1 26 1 26 27 34 27 34 3 22 3 22 23 33 23 33 26 37 26 37 27 38 27 38 18 35 18 35 17 35 17 35 19 36 19 36 18 36 18 36 24 39 24 39 25 40 25 40 20 39 20 39 21 40 21 164.6067 43.5135 -64.0825 174.8244 48.9381 -72.155 -46.2837 73.0354 -167.7165 -177.6235 -58.3044 60.9437 69.1628 -171.5181 -52.27 177.842 -1.6568 62.8543 -59.5931 -178.5294 -55.2999 128.5726 135.0505 -41.077 179.4515 -3.9311 -10.6033 166.0141 -1.0982 -179.2407 -2.3794 178.7429 -105.9743 75.262 7.1653 -171.5984 -179.2368 -2.3611 -3.1638 173.7119 176.3019 -4.7982 0.0617 178.9616 3.8716 -177.9493 -173.1267 5.0524 179.4677 -1.0502 -3.7155 175.7666 2.9096 -178.2277 -176.0444 2.8183 178.5499 -3.354 -2.5573 175.5387 -3.9733 175.2954 177.7697 -2.9616 177.8393 -1.737 -1.0865 179.3372 -0.2065 179.3163 -177.0634 2.4594 -177.1715 1.2561 -0.6145 177.8131 0.0642 179.976 -179.4162 0.4956 0.5289 179.5632 -177.5748 1.4596 176.267 -1.7775 -3.195 178.7605 -176.6832 1.3882 2.0656 -179.863 178.5607 -0.6302 -0.2581 -179.4489 -0.4471 178.7224 -178.8731 0.2964 178.6735 -0.3847 -0.5945 -179.6527 -0.9732 -179.8876 178.5802 -0.3342 2.1424 -178.7968 -177.7706 1.2902 1.2833 -179.7947 -177.7555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 454.2119999999997 AuxInfo=1/0/N:29,28,25,27,24,16,15,26,21,23,19,22,18,11,10,20,13,14,17,9,12,1,7,6,8,4,5,3,2/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:47BrSOO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;s6;s9;s9;s7s10;s7s11;s6;s10;s11;s3s14;s8;s14;s1s12;s13;s17s18;s18s19;s15;s16;s20s24;s21s25;s2;s3;s6;s15;s16;s19;s21;s22;s23;s24;s25;s26;s27;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.317009 0.000000 9.217704 5.952435 0.000000 12.609328 1.450995 7.190936 0.000000 10.235485 1.449526 6.178332 2.518904 0.000000 6.575118 6.617667 2.814047 7.957702 6.271536 0.000000 3.083379 9.706082 6.975732 10.978579 8.891243 4.191334 0.000000 10.993458 1.722233 4.822143 2.579064 2.617648 5.629175 8.984837 0.000000 5.278243 7.546538 4.218626 8.876022 6.990226 1.421195 2.770139 6.661704 0.000000 4.177922 7.925723 5.054689 9.301456 7.164249 2.438612 2.405914 7.314315 1.398648 0.000000 5.398953 8.354876 5.056062 9.592573 7.847494 2.438455 2.405986 7.315959 1.398503 2.429276 0.000000 2.880363 9.041938 6.411858 10.377979 8.169923 3.707328 1.347061 8.475959 2.400472 1.405047 2.764972 0.000000 4.419410 9.405958 6.413019 10.629667 8.752400 3.707319 1.346928 8.477437 2.400433 2.764879 1.405215 2.334202 0.000000 7.532312 5.265054 2.399325 6.581169 5.036046 1.401158 5.237869 4.228078 2.581316 3.449080 3.449463 4.726747 4.727119 0.000000 4.675546 7.492905 4.896046 8.916971 6.685977 2.843674 3.681493 7.112436 2.450165 1.405878 3.725568 2.439819 4.170182 3.573280 0.000000 6.741323 8.380971 4.899149 9.519018 8.086667 2.843584 3.681427 7.116113 2.450055 3.725573 1.405799 4.170193 2.439867 3.574267 4.900017 0.000000 8.804396 4.873977 1.363038 6.145053 4.997847 2.438375 6.552053 3.721403 3.814321 4.656568 4.657400 5.998876 5.999615 1.400416 4.550814 4.552795 0.000000 9.757534 2.706977 3.653526 3.877200 3.017534 4.201595 7.663860 1.427586 5.257925 5.954412 5.955620 7.150601 7.151680 2.800492 5.815651 5.818413 2.416075 0.000000 7.441009 4.618196 3.667310 5.874997 4.180830 2.423062 5.265662 3.721508 3.056928 3.738861 3.739388 4.818060 4.818542 1.400190 3.928055 3.929288 2.416084 2.416003 0.000000 1.904562 9.663845 7.389289 11.009115 8.659262 4.836789 2.373270 9.311477 3.665361 2.398358 4.157232 1.392302 3.607908 5.770851 2.772144 5.562492 6.989661 8.042182 5.794253 0.000000 5.144996 10.346226 7.391359 11.487010 9.748068 4.836792 2.373124 9.314211 3.665327 4.157154 2.398519 3.607918 1.392316 5.771483 5.562495 2.772235 6.990964 8.044136 5.795070 4.746166 0.000000 9.833346 3.689679 2.377802 4.867434 4.110599 3.711489 7.650686 2.444378 5.001438 5.782073 5.783195 7.095073 7.096073 2.425313 5.586697 5.589313 1.394822 1.394998 2.789784 8.030982 8.032788 0.000000 8.634004 3.344535 4.152750 4.521717 3.065613 3.701460 6.582621 2.444559 4.450870 5.072271 5.073173 6.129221 6.130034 2.425203 5.092248 5.094299 2.789819 1.394909 1.394822 7.015325 7.016768 2.416084 0.000000 4.144417 8.258614 6.147478 9.667870 7.302407 4.235314 4.168473 8.113367 3.716254 2.427324 4.856362 2.821620 4.996143 4.896380 1.391693 6.133791 5.821394 6.906579 5.100499 2.412272 6.354942 6.761760 6.152070 0.000000 7.227027 9.442199 6.151092 10.486292 9.169380 4.235150 4.168347 8.118047 3.716074 4.856278 2.427243 4.996112 2.821627 4.897356 6.133722 1.391619 5.823612 6.909927 5.101795 6.354909 2.412370 6.764880 6.154474 7.282887 0.000000 2.832641 9.319266 7.288310 10.692852 8.275242 5.058555 3.659078 9.159900 4.185127 2.786723 5.026882 2.435671 4.769768 5.851855 2.402134 6.409025 6.926157 7.946159 5.923430 1.397082 6.012368 7.898086 7.035286 1.388934 7.375843 0.000000 6.534671 10.371917 7.291473 11.430524 9.945065 5.058523 3.658877 9.164084 4.185035 5.026791 2.786779 4.769723 2.435626 5.852764 6.408997 2.402219 6.928125 7.949126 5.924597 6.012311 1.397030 7.900844 7.037427 7.375848 1.389112 7.205071 0.000000 11.766533 1.778885 5.603623 2.601328 2.616794 6.819388 10.266187 2.685682 7.907909 8.211570 8.897443 9.449972 10.028940 5.548070 7.548827 8.981020 4.841356 3.342946 5.306836 9.999261 11.086763 3.699908 4.291061 8.256590 10.166412 9.470954 11.158390 0.000000 9.235617 6.343113 1.425816 7.639918 6.479497 3.431289 7.368435 5.533612 4.717493 5.216714 5.779561 6.594892 7.031444 3.236446 4.712789 5.890403 2.378099 4.452272 4.469365 7.362864 8.142942 3.213524 4.964545 5.771201 7.201719 7.023005 8.227069 5.653426 0.000000 7.018333 7.173516 2.406719 8.515236 6.951649 1.015720 4.679467 6.133001 2.042078 2.955374 2.924091 4.199182 4.178178 2.047487 3.230927 3.173159 2.565259 4.725610 3.306419 5.284112 5.250174 3.953465 4.470105 4.576662 4.516139 5.448537 5.398473 7.170007 2.904143 0.000000 5.761108 6.772957 4.042836 8.218010 6.091834 2.542131 4.584989 6.391746 2.731746 2.185859 4.123680 3.436122 4.853424 3.017896 1.086765 5.083710 3.750662 5.112712 3.566045 3.858462 6.227108 4.750364 4.606004 2.125868 6.416803 3.371934 6.901830 6.661875 3.734790 2.820970 0.000000 7.577599 7.769027 4.046580 8.884932 7.640044 2.542148 4.585173 6.396199 2.731854 4.123933 2.185984 4.853661 3.436400 3.019302 5.083895 1.086965 3.753191 5.116187 3.567815 6.227323 3.858748 4.753640 4.608694 6.417070 2.125886 6.902053 3.372174 8.288641 5.174305 2.752710 5.033405 0.000000 6.613497 5.322662 4.566544 6.530152 4.660033 2.676559 4.489513 4.579281 2.762577 3.287577 3.285651 4.131907 4.130497 2.173827 3.699528 3.696243 3.412478 3.389172 1.087035 5.096000 5.093673 3.876463 2.136283 4.770674 4.766767 5.375381 5.371981 6.153014 5.305115 3.678097 3.642846 3.639874 0.000000 4.844626 11.220791 8.425725 12.352301 10.540580 5.808284 2.616836 10.260166 4.547742 4.796824 3.391316 3.960770 2.151408 6.760537 6.174116 3.860634 8.016128 9.008743 6.711085 4.865369 1.088623 9.051504 7.918976 6.781438 3.388648 6.223236 2.142790 11.998802 9.116980 6.225979 6.950996 4.946896 5.924450 0.000000 10.816025 3.853414 2.610002 4.870954 4.572740 4.588349 8.644743 2.672512 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3.106794 10.009473 6.855981 11.601104 9.325307 4.296702 0.000000 10.723362 2.089243 4.992436 3.002851 2.979510 5.664626 9.177280 0.000000 5.415132 7.708349 4.009827 9.260556 7.374637 1.416222 2.881853 6.691659 0.000000 4.296852 7.692097 4.999910 9.304374 7.106034 2.496255 2.492411 7.023582 1.433344 0.000000 5.502239 8.955086 4.749312 10.466427 8.644011 2.442363 2.487204 7.753162 1.432345 2.475586 0.000000 2.940425 8.949342 6.369515 10.563277 8.203943 3.802562 1.362606 8.323326 2.478436 1.467163 2.815484 0.000000 4.465389 10.016657 6.171160 11.565064 9.521915 3.763606 1.369541 8.935643 2.476001 2.821289 1.457164 2.346118 0.000000 7.462406 5.453015 2.378463 6.920533 5.473115 1.400628 5.323540 4.267018 2.543460 3.248052 3.651303 4.641868 4.923453 0.000000 4.788325 6.792617 5.039718 8.421412 6.143419 2.976859 3.772373 6.475795 2.524209 1.436908 3.812561 2.507118 4.251154 3.255696 0.000000 6.851560 9.386064 4.546374 10.799718 9.277380 2.893006 3.766323 7.934535 2.528078 3.818624 1.438567 4.249609 2.490294 4.008665 5.048278 0.000000 8.842444 5.089042 1.408656 6.389922 5.535444 2.412807 6.644737 3.762148 3.781907 4.576585 4.752073 5.999285 6.126247 1.438090 4.443062 4.793854 0.000000 9.585288 2.946091 3.782395 4.213124 3.452450 4.257182 7.879025 1.408657 5.312447 5.715756 6.388468 7.055124 7.598596 2.860090 5.260572 6.601454 2.453092 0.000000 7.197516 4.771663 3.687922 6.283987 4.478433 2.504345 5.455821 3.721836 3.113196 3.385193 4.246543 4.642682 5.292228 1.420867 3.197090 4.802356 2.455286 2.460039 0.000000 1.951461 9.251185 7.464961 10.865843 8.312019 4.983799 2.426894 8.923208 3.786419 2.489122 4.264000 1.448809 3.674906 5.629270 2.837034 5.698188 6.981228 7.752967 5.408428 0.000000 5.173600 11.302299 7.134625 12.817879 10.843436 4.936561 2.402899 10.092434 3.788731 4.259156 2.495887 3.649804 1.438246 6.119850 5.686979 2.846273 7.225954 8.769114 6.538852 4.829049 0.000000 9.792592 3.939970 2.496927 5.099845 4.663260 3.711879 7.794441 2.501956 5.000905 5.636870 6.013401 7.059014 7.352875 2.472969 5.293726 6.052704 1.400388 1.434255 2.839476 7.912920 8.469116 0.000000 8.339714 3.528009 4.225276 4.970745 3.348389 3.768207 6.804705 2.426384 4.512012 4.723432 5.612525 5.949552 6.665099 2.455555 4.313605 6.044724 2.822993 1.426383 1.403481 6.572104 7.879163 2.464592 0.000000 4.243315 7.251159 6.356015 8.861808 6.366511 4.366051 4.227516 7.271813 3.784931 2.456947 4.929907 2.868278 5.051586 4.556731 1.390466 6.263232 5.703093 6.197945 4.256628 2.442590 6.444985 6.406091 5.176088 0.000000 7.290746 10.715332 5.777145 12.102114 10.591880 4.284461 4.217041 9.193141 3.790172 4.935230 2.461136 5.044968 2.849484 5.384873 6.261989 1.393520 6.118465 7.895609 6.116848 6.457617 2.452003 7.349138 7.331144 7.386204 0.000000 2.893573 8.507052 7.471236 10.108098 7.496926 5.215471 3.704656 8.473655 4.291244 2.858759 5.121435 2.482082 4.826532 5.607025 2.456803 6.546415 6.871076 7.398074 5.262218 1.389401 6.089663 7.649001 6.255113 1.434488 7.478689 0.000000 6.557771 11.615942 6.973314 13.062923 11.323000 5.142502 3.682224 10.210342 4.289672 5.115907 2.858557 4.804503 2.459563 6.310728 6.533898 2.458159 7.226013 8.901511 6.886594 6.091827 1.391486 8.471527 8.168757 7.466197 1.436458 7.283213 0.000000 10.975456 1.937833 5.831652 2.880748 2.846356 6.599800 9.964352 3.271356 7.575540 7.501665 8.914874 8.830947 10.001041 5.407704 6.436383 9.401913 4.888595 3.547402 5.105230 9.098037 11.339933 3.945352 4.232911 6.865686 10.782392 8.244258 11.687653 0.000000 10.723234 6.569719 1.464938 7.541820 7.431277 4.081599 8.287025 5.276854 5.462374 6.447705 6.118900 7.819838 7.548776 3.732884 6.403012 5.740400 2.462575 4.342923 4.912939 8.897874 8.425017 2.911929 5.154429 7.671966 6.848695 8.846740 8.128826 5.993312 0.000000 7.432129 7.335361 2.111514 8.754576 7.454095 1.025607 4.817515 6.097952 2.090382 3.297600 2.685026 4.502331 4.081577 2.037703 3.818536 2.713026 2.479487 4.709086 3.354148 5.745552 5.072520 3.875203 4.482635 5.197443 4.038580 6.035709 5.057221 7.008382 3.487878 0.000000 5.880413 5.950365 4.252927 7.566991 5.488794 2.661640 4.668658 5.651919 2.770046 2.191966 4.186772 3.496426 4.921141 2.624523 1.092581 5.218539 3.602870 4.434595 2.710072 3.929301 6.342594 4.375251 3.691447 2.153637 6.535799 3.445956 7.020696 5.463255 5.537248 3.441572 0.000000 7.692658 8.784995 3.679416 10.128102 8.845742 2.579290 4.671674 7.225970 2.784370 4.205449 2.199718 4.933241 3.486522 3.497120 5.233578 1.095646 4.019151 5.919731 4.448140 6.363022 3.940932 5.244656 5.564169 6.551763 2.154869 7.045400 3.448053 8.801697 4.780807 2.184276 5.176595 0.000000 6.261548 5.467933 4.554246 7.000683 4.873952 2.773018 4.706655 4.589034 2.847080 2.825334 3.916026 3.874665 4.718281 2.178328 2.783068 4.699335 3.449034 3.446904 1.092971 4.558882 5.988444 3.932355 2.163828 3.701910 5.936888 4.498344 6.502247 5.873339 5.870799 3.755444 2.679791 4.588477 0.000000 4.791481 12.110716 8.165879 13.647461 11.546638 5.885270 2.582145 10.984129 4.640213 4.851164 3.470025 3.941425 2.166563 7.050920 6.237553 3.939803 8.216811 9.675399 7.367599 4.872851 1.094065 9.445200 8.705649 6.802174 3.460637 6.222092 2.181627 12.155355 9.475622 6.080807 7.010600 5.034353 6.715391 0.000000 10.829858 4.118249 2.785780 5.001190 5.159844 4.587329 8.781046 2.754216 5.941081 6.631772 6.895867 8.069536 8.278042 3.469405 6.264384 6.802945 2.175108 2.190830 3.935271 8.936139 9.345139 1.095837 3.455858 7.363585 8.052360 8.645627 9.251876 3.971716 2.609118 4.566917 5.295187 5.906342 5.028135 10.350098 0.000000 8.426587 3.385867 5.317777 4.754622 2.827142 4.673847 7.194155 2.615241 5.213065 5.234126 6.278345 6.308202 7.185641 3.450826 4.769147 6.794887 3.915727 2.169860 2.177672 6.764183 8.392669 3.447233 1.093185 5.406482 8.027438 6.381229 8.763826 4.461723 6.222637 5.465695 4.290023 6.404211 2.506218 9.142549 4.347704 0.000000 5.077001 6.848501 6.703429 8.416763 5.923517 5.033458 5.320419 7.175178 4.680064 3.451923 5.915921 3.962413 6.126290 5.006419 2.160284 7.197692 5.987498 6.233253 4.631335 3.423598 7.527748 6.512641 5.313707 1.094650 8.375437 2.184679 8.521870 6.330239 7.914113 5.839166 2.485867 7.387591 4.220472 7.893438 7.404833 5.473578 0.000000 8.378459 11.174002 6.010278 12.483100 11.174593 4.941515 5.311310 9.525274 4.683409 5.921143 3.454210 6.121269 3.944508 5.938678 7.196261 2.159868 6.473003 8.279040 6.738810 7.542173 3.436132 7.647648 7.855138 8.376129 1.095391 8.536069 2.193554 11.273571 6.902733 4.545905 7.369950 2.478799 6.676128 4.361459 8.244214 8.584111 9.336121 0.000000 2.987045 9.021827 8.476744 10.584970 7.897598 6.285578 4.582671 9.187382 5.384734 3.952235 6.187297 3.472165 5.793698 6.606549 3.441042 7.618325 7.839247 8.200548 6.169986 2.158241 6.984261 8.535809 7.046950 2.195909 8.509990 1.093684 8.232712 8.744833 9.824904 7.107456 4.340217 8.136041 5.395078 7.000073 9.519761 7.062581 2.509874 9.578031 0.000000 7.241163 12.655951 7.924116 14.081518 12.371164 6.210669 4.562256 11.198208 5.384848 6.183411 3.953656 5.772551 3.454590 7.365370 7.606951 3.441635 8.233130 9.909887 7.937417 6.989077 2.161159 9.466350 9.193993 8.498663 2.194024 8.234495 1.095252 12.756813 9.009176 6.070798 8.112173 4.339655 7.547322 2.527448 10.214352 9.770659 9.564377 2.515278 9.143618 0.000000 11.607720 2.490533 5.049027 2.951303 3.751466 6.169567 9.929148 1.041240 7.318060 7.762849 8.337857 9.111838 9.597002 4.807055 7.236079 8.387569 4.010973 2.058513 4.509696 9.775561 10.713911 2.625759 3.328207 8.092031 9.624877 9.338273 10.731343 3.407061 5.037097 6.453957 6.344091 7.582600 5.458193 11.650563 2.442157 3.638346 7.980231 9.864347 10.074959 11.697987 0.000000 11.834606 2.486916 5.802546 2.962114 3.755503 6.989134 10.632150 3.474078 8.094246 8.171410 9.382700 9.555846 10.557098 5.806129 7.183383 9.732680 5.028250 3.856869 5.698351 9.925628 11.852993 3.985172 4.822966 7.726206 11.096132 9.130029 12.094049 1.098551 5.691399 7.256547 6.154232 9.037635 6.576036 12.721161 3.707207 5.170243 7.236471 11.499772 9.681162 13.144494 3.271216 0.000000 11.213080 2.459937 6.803080 3.147113 2.982230 7.395832 10.486319 4.187344 8.264212 8.025139 9.645562 9.281677 10.645547 6.259000 6.840208 10.239367 5.867855 4.520870 5.862967 9.387510 12.021920 5.002516 5.021514 7.061577 11.627832 8.406981 12.461487 1.098973 7.002148 7.858264 5.931332 9.703935 6.511049 12.782996 5.066040 5.098717 6.379699 12.174791 8.780234 13.542968 4.379610 1.825460 0.000000 10.017754 2.487994 5.018735 3.773438 3.035217 5.615448 8.950045 3.318047 6.563441 6.471940 7.922999 7.816463 8.993546 4.500957 5.402997 8.461924 4.087920 3.137174 4.298364 8.115778 10.343544 3.382598 3.659508 5.893249 9.851231 7.295875 10.721219 1.098599 5.357585 6.040073 4.403570 7.909296 5.057307 11.151235 3.606640 4.056819 5.414146 10.384910 7.851888 11.797998 3.610901 1.835294 1.824516 0.000000 11.072685 6.091553 2.127498 6.995174 7.061939 4.629800 8.847682 5.089573 6.012942 6.815914 6.842270 8.237333 8.239735 4.122067 6.539378 6.630384 2.791248 4.301432 5.177300 9.189160 9.216175 2.910331 5.250620 7.704194 7.801971 8.973856 9.029123 5.272622 1.106620 4.166331 5.571361 5.727330 6.179980 10.237889 2.399079 6.281474 7.794290 7.926969 9.887937 9.946589 4.770992 4.867738 6.240730 4.701239 0.000000 11.320947 6.529792 2.128811 7.356198 7.490872 4.596267 8.806438 5.005973 5.978166 7.040132 6.541951 8.397207 7.997357 4.087671 7.062856 6.018241 2.769769 4.236080 5.114089 9.516808 8.804170 2.887799 5.173559 8.352470 7.056183 9.508350 8.404253 6.224486 1.106658 4.064697 6.216234 4.976515 6.105849 9.878805 2.413193 6.188291 8.614547 6.994498 10.498818 9.240864 4.649227 5.857260 7.288880 5.724187 1.811925 0.000000 10.984007 7.642042 2.051658 8.613727 8.476083 4.458624 8.440283 6.373516 5.740349 6.794168 6.225512 8.089380 7.619176 4.428212 6.869760 5.722415 3.339160 5.406001 5.725633 9.221443 8.377969 3.981835 6.125199 8.152471 6.702812 9.260087 7.986294 6.963965 1.099428 3.665937 6.078909 4.789016 6.603291 9.425851 3.703680 7.208041 8.453209 6.673570 10.255164 8.801189 6.127206 6.639651 7.936253 6.291912 1.803646 1.806147 0.000000 0.1840333 0.0629991 0.0500284 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= 321 321 322 322 322 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 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= 18473 LenP2D= 55892. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 335 RedAO= T EigKep= 3.54D-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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 318 318 318 318 318 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1609.79834441248 -1610.03634907232 -0.238004659844 -1610.26602598557 -0.229676913247 -1607.15602513369 3.110000851877 -1610.02863379941 -2.872608665716 -1610.42433250428 -0.395698704868 -1610.46761830221 -0.043285797936 -1610.49060133386 -0.022983031646 -1610.49708309593 -0.006481762069 -1610.49832954494 -0.001246449010 -1610.49840476739 -0.000075222451 -1610.49841431198 -0.000009544595 -1610.49841653980 -0.000002227819 -1610.49841669889 -0.000000159089 -1610.49841671713 -0.000000018237 -1610.49841672005 -0.000000002923 -1610.49841672019 -0.000000000142 -1610.49841672028 -0.000000000089 -1610.49841672026 0.000000000022 -1610.49841672 19 1.597860549324e+03 -9.319578153282e+03 3.334221227571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1603073709. IVT= 360009 IEndB= 360009 NGot= 2818572288 MDV= 1234464940 LenX= 1234464940 LenY= 1234352274 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= 56280 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.44779285e-01 3.31500336e-01 -2.99551959e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 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 -0.015449968 -0.001115186 0.008163561 -0.004209641 0.041685533 -0.110671235 -0.015087587 0.031523055 -0.027043606 0.146857951 0.045017320 0.087782033 -0.124878997 -0.102095130 0.073250736 0.004797410 0.003660379 -0.027509132 -0.024421097 -0.005292247 0.013100858 -0.023406582 0.040252320 -0.011063952 0.023523501 0.003204843 0.005149264 0.025906872 0.002633215 -0.012888380 0.026122602 0.002074643 -0.013896570 -0.018816346 0.020621723 0.011623423 -0.009598371 -0.014102376 0.002584623 -0.033606283 -0.006689111 0.012607124 0.013100777 -0.023475403 -0.010347133 0.006943168 0.028718298 -0.000797606 0.017068559 -0.002342210 0.015292901 0.013524886 0.003877293 0.008546335 0.004615119 -0.002051283 0.012988764 -0.004870265 -0.043657651 -0.002388940 -0.025996773 0.031425281 0.017513628 0.001093628 -0.000815965 -0.004767815 -0.008640844 -0.002608872 0.012149677 0.024445149 0.011172118 -0.012156109 0.026718825 0.002766755 -0.014241151 -0.025634387 -0.003638893 0.013532399 -0.027918529 -0.012872150 0.013731555 0.012430176 -0.022713216 -0.037327706 0.001109179 -0.012267313 -0.011771307 0.003643688 0.004683291 -0.008139057 0.004104411 0.006564498 -0.000483445 0.005262916 -0.004898698 -0.002645381 -0.005843024 -0.000631899 0.000451191 -0.002899915 -0.005045563 0.000943746 0.002840266 0.001543812 -0.006000258 0.003342204 -0.000279231 0.003457301 0.002877944 -0.004793536 -0.001939230 0.002888027 0.005756486 -0.000851015 -0.004634068 -0.003043273 0.002204890 -0.004306907 0.003742852 0.002773358 0.004207088 -0.002232638 0.007496303 0.003177045 0.003045792 -0.002609131 0.003014038 -0.005162810 -0.000065663 -0.004488219 0.000094651 -0.003326867 -0.004879648 -0.009451052 0.001868742 0.006998995 -0.006525569 -0.000138143 -0.001026975 0.003737122 -0.004143578 0.146857951 0.026843967 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1610.60665799418 -1610.60667037843 -0.000012384247 -1610.60666653703 0.000003841395 -1610.60667067630 -0.000004139271 -1610.60667076007 -0.000000083771 -1610.60667078290 -0.000000022825 -1610.60667078990 -0.000000006998 -1610.60667079021 -0.000000000311 -1610.60667079024 -0.000000000036 -1610.60667079031 -0.000000000065 -1610.60667079 10 1.594852025405e+03 -9.160318896827e+03 3.256829154665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1603073709. IVT= 360009 IEndB= 360009 NGot= 2818572288 MDV= 1234464940 LenX= 1234464940 LenY= 1234352274 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= 56280 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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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AuxInfo=1/0/N:29,28,25,27,24,16,15,26,21,23,19,22,18,11,10,20,13,14,17,9,12,1,7,6,8,4,5,3,2/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:47BrSOO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;s6;s9;s9;s7s10;s7s11;s6;s10;s11;s3s14;s8;s14;s1s12;s13;s17s18;s18s19;s15;s16;s20s24;s21s25;s2;s3;s6;s15;s16;s19;s21;s22;s23;s24;s25;s26;s27;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000154967 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H18BrN3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 454.2119999999997 0 1 AuxInfo=1/0/N:29,28,25,27,24,16,15,26,21,23,19,22,18,11,10,20,13,14,17,9,12,1,7,6,8,4,5,3,2/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:47BrSOO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;s6;s9;s9;s7s10;s7s11;s6;s10;s11;s3s14;s8;s14;s1s12;s13;s17s18;s18s19;s15;s16;s20s24;s21s25;s2;s3;s6;s15;s16;s19;s21;s22;s23;s24;s25;s26;s27;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9524.inp" -scrdir="/scratch/" chk=000154967-Freq.chk nprocshared=8 mem=21GB #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 000154967 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 79 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 78.9183361 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 3 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| 0.000122 0.000041 0.091016 0.023720 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.831881e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2698.0310395554 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 0 454.2119999999997 AuxInfo=1/0/N:29,28,25,27,24,16,15,26,21,23,19,22,18,11,10,20,13,14,17,9,12,1,7,6,8,4,5,3,2/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:47BrSOO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;s6;s9;s9;s7s10;s7s11;s6;s10;s11;s3s14;s8;s14;s1s12;s13;s17s18;s18s19;s15;s16;s20s24;s21s25;s2;s3;s6;s15;s16;s19;s21;s22;s23;s24;s25;s26;s27;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.046452 0.000000 9.280348 6.291937 0.000000 12.641042 1.629493 7.504207 0.000000 9.996131 1.627587 6.852531 2.845611 0.000000 6.733647 6.803530 2.619272 8.294230 6.737607 0.000000 3.106794 10.009473 6.855980 11.601104 9.325307 4.296702 0.000000 10.723362 2.089243 4.992436 3.002851 2.979509 5.664627 9.177280 0.000000 5.415132 7.708350 4.009827 9.260557 7.374637 1.416222 2.881852 6.691659 0.000000 4.296851 7.692097 4.999910 9.304374 7.106035 2.496255 2.492411 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5.715756 6.388468 7.055124 7.598597 2.860091 5.260573 6.601453 2.453093 0.000000 7.197515 4.771663 3.687921 6.283987 4.478433 2.504345 5.455820 3.721837 3.113196 3.385193 4.246543 4.642681 5.292228 1.420867 3.197090 4.802355 2.455287 2.460039 0.000000 1.951461 9.251185 7.464960 10.865842 8.312018 4.983798 2.426893 8.923208 3.786418 2.489121 4.264000 1.448809 3.674906 5.629269 2.837033 5.698187 6.981227 7.752967 5.408427 0.000000 5.173600 11.302300 7.134624 12.817879 10.843436 4.936561 2.402899 10.092434 3.788731 4.259156 2.495887 3.649804 1.438246 6.119850 5.686979 2.846273 7.225953 8.769114 6.538852 4.829049 0.000000 9.792592 3.939970 2.496927 5.099845 4.663259 3.711879 7.794441 2.501955 5.000905 5.636871 6.013402 7.059014 7.352876 2.472970 5.293727 6.052704 1.400389 1.434254 2.839476 7.912920 8.469116 0.000000 8.339715 3.528009 4.225275 4.970745 3.348389 3.768208 6.804705 2.426384 4.512013 4.723432 5.612525 5.949551 6.665099 2.455555 4.313605 6.044723 2.822993 1.426383 1.403481 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5.463256 5.537248 3.441572 0.000000 7.692658 8.784996 3.679416 10.128103 8.845742 2.579290 4.671674 7.225971 2.784369 4.205449 2.199717 4.933240 3.486522 3.497120 5.233578 1.095645 4.019151 5.919731 4.448141 6.363022 3.940931 5.244657 5.564170 6.551763 2.154869 7.045400 3.448053 8.801698 4.780807 2.184276 5.176595 0.000000 6.261548 5.467933 4.554245 7.000683 4.873952 2.773018 4.706655 4.589033 2.847080 2.825335 3.916026 3.874665 4.718281 2.178327 2.783068 4.699334 3.449034 3.446904 1.092971 4.558882 5.988444 3.932355 2.163828 3.701910 5.936889 4.498345 6.502247 5.873339 5.870800 3.755444 2.679791 4.588478 0.000000 4.791482 12.110716 8.165878 13.647461 11.546638 5.885270 2.582145 10.984129 4.640213 4.851164 3.470025 3.941425 2.166562 7.050920 6.237552 3.939803 8.216810 9.675399 7.367598 4.872852 1.094065 9.445200 8.705648 6.802174 3.460637 6.222092 2.181626 12.155355 9.475623 6.080806 7.010600 5.034352 6.715391 0.000000 10.829859 4.118249 2.785780 5.001190 5.159843 4.587330 8.781046 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5.921143 3.454210 6.121269 3.944508 5.938678 7.196261 2.159869 6.473003 8.279039 6.738810 7.542173 3.436132 7.647648 7.855138 8.376129 1.095391 8.536070 2.193555 11.273571 6.902733 4.545905 7.369950 2.478799 6.676128 4.361458 8.244215 8.584111 9.336121 0.000000 2.987045 9.021828 8.476744 10.584970 7.897598 6.285578 4.582671 9.187383 5.384734 3.952235 6.187297 3.472166 5.793698 6.606549 3.441041 7.618324 7.839247 8.200548 6.169986 2.158241 6.984261 8.535810 7.046950 2.195909 8.509991 1.093684 8.232712 8.744833 9.824904 7.107455 4.340217 8.136041 5.395078 7.000074 9.519761 7.062582 2.509875 9.578031 0.000000 7.241163 12.655951 7.924116 14.081518 12.371164 6.210669 4.562255 11.198208 5.384847 6.183410 3.953656 5.772551 3.454590 7.365370 7.606951 3.441636 8.233130 9.909887 7.937417 6.989077 2.161159 9.466350 9.193993 8.498663 2.194024 8.234495 1.095252 12.756813 9.009176 6.070798 8.112173 4.339654 7.547323 2.527447 10.214352 9.770658 9.564377 2.515278 9.143618 0.000000 11.607720 2.490533 5.049027 2.951303 3.751465 6.169567 9.929147 1.041239 7.318060 7.762849 8.337857 9.111837 9.597002 4.807055 7.236080 8.387569 4.010973 2.058512 4.509695 9.775560 10.713910 2.625758 3.328207 8.092031 9.624877 9.338274 10.731343 3.407062 5.037098 6.453956 6.344091 7.582600 5.458192 11.650563 2.442157 3.638346 7.980231 9.864347 10.074959 11.697987 0.000000 11.834606 2.486916 5.802546 2.962113 3.755502 6.989134 10.632150 3.474078 8.094247 8.171411 9.382701 9.555846 10.557099 5.806130 7.183383 9.732680 5.028250 3.856869 5.698352 9.925628 11.852993 3.985172 4.822966 7.726207 11.096132 9.130030 12.094049 1.098551 5.691399 7.256547 6.154233 9.037636 6.576036 12.721161 3.707207 5.170244 7.236472 11.499773 9.681162 13.144494 3.271216 0.000000 11.213080 2.459936 6.803080 3.147113 2.982230 7.395833 10.486319 4.187345 8.264212 8.025139 9.645562 9.281677 10.645548 6.259000 6.840208 10.239366 5.867856 4.520870 5.862967 9.387510 12.021921 5.002516 5.021514 7.061578 11.627833 8.406982 12.461487 1.098972 7.002148 7.858264 5.931332 9.703936 6.511049 12.782996 5.066040 5.098717 6.379699 12.174791 8.780234 13.542969 4.379610 1.825460 0.000000 10.017754 2.487994 5.018734 3.773438 3.035217 5.615448 8.950044 3.318048 6.563441 6.471941 7.922999 7.816462 8.993546 4.500957 5.402998 8.461923 4.087920 3.137174 4.298364 8.115777 10.343544 3.382598 3.659508 5.893249 9.851231 7.295876 10.721219 1.098599 5.357585 6.040073 4.403570 7.909296 5.057307 11.151235 3.606639 4.056819 5.414146 10.384910 7.851888 11.797998 3.610901 1.835295 1.824516 0.000000 11.072686 6.091553 2.127499 6.995174 7.061939 4.629800 8.847682 5.089574 6.012942 6.815915 6.842270 8.237332 8.239735 4.122068 6.539379 6.630384 2.791248 4.301432 5.177301 9.189159 9.216175 2.910332 5.250620 7.704195 7.801971 8.973857 9.029124 5.272623 1.106620 4.166331 5.571361 5.727330 6.179980 10.237889 2.399078 6.281475 7.794291 7.926969 9.887937 9.946589 4.770992 4.867738 6.240730 4.701239 0.000000 11.320947 6.529792 2.128811 7.356199 7.490872 4.596267 8.806437 5.005974 5.978166 7.040132 6.541950 8.397206 7.997357 4.087672 7.062857 6.018240 2.769769 4.236080 5.114090 9.516807 8.804169 2.887800 5.173559 8.352471 7.056183 9.508351 8.404253 6.224487 1.106658 4.064697 6.216234 4.976515 6.105849 9.878804 2.413194 6.188291 8.614547 6.994498 10.498818 9.240863 4.649228 5.857261 7.288880 5.724187 1.811925 0.000000 10.984007 7.642042 2.051659 8.613727 8.476082 4.458624 8.440283 6.373516 5.740350 6.794168 6.225511 8.089380 7.619176 4.428212 6.869761 5.722414 3.339160 5.406001 5.725634 9.221443 8.377969 3.981835 6.125199 8.152472 6.702812 9.260087 7.986295 6.963965 1.099428 3.665937 6.078910 4.789016 6.603291 9.425851 3.703680 7.208040 8.453209 6.673569 10.255164 8.801189 6.127206 6.639651 7.936253 6.291911 1.803646 1.806146 0.000000 C21H18BrN3O3S 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 0 454.2119999999997 AuxInfo=1/0/N:29,28,25,27,24,16,15,26,21,23,19,22,18,11,10,20,13,14,17,9,12,1,7,6,8,4,5,3,2/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:47BrSOO1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;;s2;s6;s9;s9;s7s10;s7s11;s6;s10;s11;s3s14;s8;s14;s1s12;s13;s17s18;s18s19;s15;s16;s20s24;s21s25;s2;s3;s6;s15;s16;s19;s21;s22;s23;s24;s25;s26;s27;s8;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1840333 0.0629991 0.0500284 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= 18473 LenP2D= 55892. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 335 RedAO= T EigKep= 3.54D-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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 318 318 318 318 318 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1609.87219477947 -1610.05468862555 -0.182493846077 -1609.47777397570 0.576914649854 -1609.66506882330 -0.187294847606 -1610.40656592102 -0.741497097723 -1609.78923058168 0.617335339349 -1610.44325623637 -0.654025654697 -1610.22981619234 0.213440044037 -1610.58985364574 -0.360037453409 -1610.60105098531 -0.011197339566 -1610.60631862034 -0.005267635031 -1610.60659204102 -0.000273420676 -1610.60662975089 -0.000037709873 -1610.60665075588 -0.000021004995 -1610.60665166230 -0.000000906419 -1610.60665183412 -0.000000171814 -1610.60665187729 -0.000000043171 -1610.60665190095 -0.000000023663 -1610.60665190363 -0.000000002684 -1610.60665190408 -0.000000000450 -1610.60665190412 -0.000000000031 -1610.60665190399 0.000000000127 -1610.60665190 22 1.594852046492e+03 -9.160319101311e+03 3.256829363359e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1603074257. IVT= 360557 IEndB= 360557 NGot= 2818572288 MDV= 1234464392 LenX= 1234464392 LenY= 1234351726 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= 56280 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 2818571479 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1602727995. 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= 56280 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 143 vectors produced by pass 0 Test12= 2.43D-14 1.00D-09 XBig12= 4.26D+03 5.81D+01. AX will form 143 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 1.28D+03 8.14D+00. 141 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 6.21D+00 2.98D-01. 141 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 7.00D-03 1.02D-02. 122 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 3.02D-06 1.51D-04. 20 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 1.57D-10 8.38D-07. 3 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 1.64D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 1.36D-14 Solved reduced A of dimension 711 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 409.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 629.041 75.527 414.443 -26.387 -19.723 185.387 1465.593 265.769 992.241 -47.372 -31.939 366.758 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6330.700S Fri Sep 1 00:10:50 2017 -88.27635 -18.83010 -18.76561 -18.76454 -14.05782 -14.03688 -14.00525 -9.99532 -9.98337 -9.98228 -9.98199 -9.96735 -9.96565 -9.96277 -9.95781 -9.95129 -9.94533 -9.94179 -9.93727 -9.92966 -9.92884 -9.92848 -9.92764 -9.92740 -9.92532 -9.92513 -9.92256 -9.91855 -7.86857 -5.88888 -5.88662 -5.88502 -1.00474 -0.96227 -0.90501 -0.87985 -0.87604 -0.85068 -0.80257 -0.79166 -0.77682 -0.75722 -0.73365 -0.71281 -0.70782 -0.69867 -0.69414 -0.68658 -0.66641 -0.65642 -0.61981 -0.59523 -0.59098 -0.58599 -0.56171 -0.55016 -0.54482 -0.52481 -0.52150 -0.50087 -0.49078 -0.48458 -0.46774 -0.44829 -0.44589 -0.44338 -0.44147 -0.43810 -0.42771 -0.42649 -0.42508 -0.42297 -0.41718 -0.40312 -0.40210 -0.39632 -0.39514 -0.39240 -0.38878 -0.38084 -0.37620 -0.37292 -0.35786 -0.34820 -0.34004 -0.33392 -0.33202 -0.32797 -0.32670 -0.32041 -0.31312 -0.30292 -0.29560 -0.26968 -0.25808 -0.24931 -0.24701 -0.24396 -0.24128 -0.23863 -0.23661 -0.23301 -0.23164 -0.21266 -0.20382 -0.18493 -0.12978 -0.11593 -0.06748 -0.05667 -0.04920 -0.04550 -0.04172 -0.03081 -0.01928 -0.01795 -0.00378 0.00276 0.02311 0.04854 0.05013 0.05645 0.05908 0.06019 0.06937 0.07608 0.08034 0.08229 0.09438 0.09721 0.10144 0.11924 0.12121 0.12385 0.12671 0.13008 0.13329 0.13795 0.13931 0.14263 0.14455 0.14560 0.15289 0.15810 0.16367 0.17442 0.17693 0.18840 0.19421 0.19772 0.20505 0.20630 0.21301 0.21640 0.21942 0.22385 0.22833 0.22913 0.23563 0.23956 0.24553 0.24641 0.25513 0.26048 0.26432 0.27122 0.27958 0.28195 0.28797 0.29225 0.29923 0.30105 0.30891 0.31509 0.32227 0.32609 0.33082 0.33767 0.34431 0.34652 0.34972 0.35139 0.35803 0.35988 0.36167 0.36742 0.36960 0.37142 0.37409 0.38005 0.38199 0.38798 0.38972 0.39309 0.39699 0.40212 0.40945 0.41095 0.41291 0.41666 0.42104 0.43084 0.43253 0.44444 0.44756 0.44894 0.45598 0.46060 0.47070 0.47707 0.47887 0.48791 0.49568 0.50675 0.51027 0.51583 0.52573 0.53982 0.54695 0.55674 0.56148 0.57445 0.58156 0.58640 0.59654 0.60132 0.60608 0.61144 0.61836 0.62448 0.62761 0.64090 0.64517 0.65496 0.65741 0.67564 0.68290 0.68896 0.70028 0.70342 0.71300 0.71898 0.72327 0.73227 0.75242 0.77067 0.78198 0.79172 0.79865 0.80647 0.81408 0.81576 0.82188 0.83486 0.86756 0.87150 0.89173 0.89603 0.91560 0.91646 0.92604 0.93380 0.94695 0.95711 0.96050 0.97358 0.97645 0.99307 1.00428 1.01389 1.01899 1.02231 1.03760 1.04812 1.05691 1.07330 1.08011 1.08802 1.11811 1.12172 1.13429 1.14680 1.15236 1.16476 1.18263 1.19146 1.21429 1.23773 1.24944 1.28405 1.30284 1.33380 1.34982 1.35784 1.42128 1.44693 1.46751 1.48429 1.51322 1.52664 1.56952 1.76001 5.07281 5.08174 5.10441 7.27544 7.94664 22.24379 22.30524 22.43280 22.48339 22.49934 22.50377 22.53593 22.54873 22.55449 22.58021 22.59304 22.62467 22.64765 22.66647 22.67556 22.68189 22.69492 22.74249 22.76093 22.76233 22.78516 31.49440 31.53339 31.57390 41.40489 41.43075 41.52483 191.49339 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 Br 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 0.034905 0.973553 -0.313773 -0.544879 -0.533760 -0.485627 -0.010130 -0.471745 0.235661 0.249504 0.242557 0.032940 -0.088669 0.269978 -0.349556 -0.383516 0.176755 0.281095 -0.292175 -0.329911 -0.300929 -0.480762 -0.334340 -0.259206 -0.256147 -0.223670 -0.232937 -0.768526 -0.525543 0.347064 0.269389 0.232394 0.276925 0.272251 0.243755 0.287977 0.239651 0.231573 0.254000 0.236648 0.262105 0.258643 0.297183 0.272923 0.225608 0.230859 0.249902 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 Br 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 0.034905 0.973553 -0.313773 -0.544879 -0.533760 -0.138563 -0.010130 -0.209640 0.235661 0.249504 0.242557 0.032940 -0.088669 0.269978 -0.080167 -0.151122 0.176755 0.281095 -0.015250 -0.329911 -0.028677 -0.237007 -0.046363 -0.019555 -0.024574 0.030330 0.003711 0.060223 0.180827 0.00000 -2.29593712e-01 3.15052004e+00 2.43329809e+00 6.29040564e+02 7.55274235e+01 4.14442521e+02 -2.63873015e+01 -1.97230331e+01 1.85387364e+02 -2.1443 -0.0010 0.0004 0.0008 3.0673 4.1852 14.2767 18.9916 20.4082 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 14.1846 18.9652 20.3988 27.1282 39.9316 48.1270 73.7888 85.2809 100.5671 105.9811 113.0718 118.0027 133.8559 137.5727 150.2726 163.2479 184.3737 197.1666 217.5859 236.3619 247.7626 250.7072 274.6152 277.4356 291.2491 314.1486 317.1519 329.9161 366.4535 384.9323 397.8836 411.5757 416.0971 451.8461 456.1798 467.6606 497.1107 521.5870 529.8627 535.8308 541.3759 560.9098 579.4978 595.9208 608.1204 624.0727 645.1009 653.4822 673.4943 713.3877 719.7070 742.6897 753.9561 769.8261 775.5158 798.1228 807.7341 814.9420 824.1077 839.6156 852.4081 856.0832 875.8034 879.8242 887.9900 906.8714 920.3151 934.3871 944.9011 961.2148 967.2076 977.6369 997.6996 1000.5355 1003.7394 1021.1582 1065.1269 1078.5775 1113.9231 1117.0457 1123.4998 1152.2269 1161.6882 1169.3145 1182.9368 1184.3766 1196.4999 1225.1948 1248.6132 1261.9893 1278.6462 1285.1435 1297.1546 1312.1739 1333.8556 1360.3357 1380.6444 1396.6525 1408.9085 1416.7821 1418.5800 1425.3781 1433.4103 1446.3152 1451.3506 1466.0896 1467.0070 1472.7743 1479.6382 1513.0652 1516.5832 1542.6552 1550.9465 1574.2969 1600.4061 1606.0581 1625.0245 2968.7757 3028.9295 3060.6275 3127.2270 3132.2625 3141.4696 3141.7737 3147.4922 3158.4570 3165.9373 3167.6976 3174.2677 3178.5056 3180.0478 3183.5465 3187.6848 3333.8119 3480.7265 6.3243 8.7868 6.0965 6.8298 4.4273 5.8513 5.4374 5.0883 5.3744 3.9857 9.7668 7.0221 5.5775 4.8868 4.4825 1.1468 2.9374 4.9154 1.6524 4.1654 4.1973 5.0597 6.0033 3.1952 6.3547 5.8675 6.4029 5.9379 7.4167 3.7505 5.2948 5.8325 4.5444 3.2087 4.7848 6.2915 3.7041 6.3835 4.6470 7.6749 5.1582 4.1090 3.2843 2.2671 6.4987 4.5291 2.4422 5.8521 5.4910 5.7762 3.5521 3.8497 3.5266 1.5610 1.7763 4.1356 9.0805 1.4161 3.4510 1.6672 4.4094 1.4322 2.6364 2.8378 2.1758 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