Gaussian 09 GINC-KIMIK2019 CBGUSER 000052865 EM64L-G09RevD.01 18-May-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 274.2336999999998 0 1 AuxInfo=1/0/N:15,16,19,20,7,8,9,13,14,10,11,17,18,12,5,6,4,2,3,1/E:(1,2)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:41SOONNN2CCCC3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s1s7;s5;s6s10;s1s5s6;s10;s11;s4;s4;s2s13;s3s14s17;s2;s3;s7;s7;s8;s8;s9;s9;s5;s13;s14;s15;s15;s15;s16;s16;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26080.inp" -scrdir="/scratch/" chk=000052865.chk nprocshared=4 mem=7GB #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 000052865 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 11 13 13 14 14 15 15 15 16 16 16 17 19 19 19 20 20 20 9 12 17 19 18 20 8 15 16 10 12 27 11 12 8 9 21 22 23 24 25 26 11 13 14 17 28 18 29 30 31 32 33 34 35 18 36 37 38 39 40 41 1.8282 1.7225 1.3654 1.4248 1.3648 1.425 1.4582 1.4639 1.4639 1.3712 1.3672 1.0111 1.3759 1.3142 1.5291 1.5269 1.0978 1.0953 1.098 1.0975 1.0952 1.0954 1.392 1.3953 1.405 1.3988 1.0819 1.4006 1.0857 1.096 1.0971 1.0941 1.0958 1.0956 1.0961 1.3967 1.0954 1.0952 1.0954 1.0934 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 17 18 8 8 15 10 10 12 11 8 8 8 9 9 21 4 4 4 7 7 23 1 1 1 7 7 25 5 5 11 6 6 10 1 1 5 10 10 17 11 11 18 4 4 4 30 30 31 4 4 4 33 33 34 2 2 13 3 3 14 2 2 2 36 36 37 3 3 3 39 39 40 1 2 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 19 20 15 16 16 12 27 27 12 9 21 22 21 22 22 7 23 24 23 24 24 7 25 26 25 26 26 11 13 13 10 14 14 5 6 6 17 28 28 18 29 29 30 31 32 31 32 32 33 34 35 34 35 35 13 18 18 14 17 17 36 37 38 37 38 38 39 40 41 40 41 41 103.5666 116.9169 116.9407 110.6119 110.6216 110.2874 107.7715 126.1762 126.0524 105.0443 110.7751 109.6872 111.1697 110.0724 107.2932 107.772 110.3602 111.3394 109.5241 110.0686 108.3344 107.1121 110.7303 108.6185 108.5571 110.2848 110.4096 108.1699 104.3972 132.2817 123.3211 110.8291 130.0008 119.1701 120.5966 127.4455 111.9579 116.7446 118.1539 125.1015 118.5026 120.6399 120.8575 112.5263 110.2962 111.991 107.5509 109.3425 104.7571 110.5859 110.6221 112.1495 106.5156 108.3636 108.404 118.7096 120.0319 121.2585 118.8274 120.1695 121.0031 111.7041 107.0858 111.7036 106.7399 112.4486 106.7529 108.2789 110.5235 110.6836 108.6186 108.6206 110.0503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 19 19 17 17 17 20 20 18 18 18 15 15 15 16 16 16 8 8 8 16 16 16 8 8 8 15 15 15 12 12 27 27 10 10 27 27 12 12 11 11 9 9 9 21 21 21 22 22 22 8 8 8 21 21 21 22 22 22 5 5 13 13 5 5 11 11 6 6 10 10 10 10 28 28 11 11 29 29 2 2 13 13 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 9 9 9 12 12 17 17 19 19 19 18 18 20 20 20 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 12 12 12 12 11 11 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 7 25 26 5 6 13 18 36 37 38 14 17 39 40 41 7 23 24 7 23 24 30 31 32 30 31 32 33 34 35 33 34 35 11 13 11 13 1 6 1 6 10 14 1 5 4 23 24 4 23 24 4 23 24 1 25 26 1 25 26 1 25 26 6 14 6 14 17 28 17 28 18 29 18 29 2 18 2 18 3 17 3 17 3 14 3 14 -179.9978 -58.7552 58.6449 -120.0049 60.0013 0.0376 -179.9989 -63.4817 179.9887 63.4437 -90.0089 89.9849 -179.4617 61.6781 -60.5055 -61.4208 61.1223 179.3971 176.0765 -61.3803 56.8945 -51.1175 -171.2143 72.5382 71.58 -48.5168 -164.7643 -59.0614 -176.8234 62.0191 178.2467 60.4848 -60.6728 0.0 -179.9938 179.9866 -0.0072 -179.9952 -0.0006 0.0181 -179.9872 -0.0009 179.9989 179.9951 0.0009 -179.1189 57.5959 -59.217 -57.4101 179.3047 62.4918 61.6813 -61.6039 -178.4168 -179.7364 60.0102 -59.4783 58.7812 -61.4721 179.0393 -58.2268 -178.4802 62.0313 0.0006 -179.9992 179.9951 -0.0047 179.9904 -0.0038 -0.0024 -179.9966 -179.9972 0.0459 0.0026 -179.9544 179.9749 0.0119 -0.0313 -179.9944 -179.9995 0.0067 -0.0426 179.9636 0.0294 -179.9769 179.9919 -0.0143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 246 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 41 41 41 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= 13861 NPrTT= 69117 LenC2= 10670 LenP2D= 32795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.31D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00305 0.00347 0.00498 0.00745 0.00851 0.00901 0.01348 0.01362 0.01685 0.01936 0.02052 0.02081 0.02112 0.02129 0.02134 0.02148 0.02166 0.02194 0.02325 0.02331 0.02533 0.02923 0.03297 0.03922 0.04276 0.04928 0.04990 0.05078 0.05560 0.07057 0.07064 0.07498 0.07537 0.07980 0.09482 0.09988 0.10208 0.10709 0.10775 0.10944 0.12043 0.12986 0.13582 0.14573 0.15613 0.15921 0.15992 0.16000 0.16001 0.16004 0.16014 0.16017 0.16032 0.16062 0.16068 0.16119 0.16144 0.16226 0.17867 0.18107 0.19945 0.22039 0.22434 0.22834 0.23224 0.23813 0.24148 0.24776 0.24899 0.24962 0.25044 0.25258 0.28152 0.29040 0.29688 0.29857 0.33220 0.33837 0.33917 0.33953 0.33963 0.34013 0.34050 0.34135 0.34148 0.34166 0.34176 0.34190 0.34199 0.34236 0.34261 0.34328 0.34418 0.34440 0.34872 0.35319 0.35537 0.36344 0.36604 0.36874 0.38536 0.39024 0.40561 0.41803 0.42821 0.44413 0.45670 0.45809 0.46185 0.47400 0.48313 0.49762 0.50713 0.52120 0.56757 0.62618 RFO step: Lambda=-5.56559318D-08. 1 2 3 0.00177745 0.00000210 0.00000000 0.00000099 0.00000004 0.00000004 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 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 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 3.59553 3.40901 2.66026 2.76392 2.66651 2.79123 2.80143 2.79217 2.79342 2.65960 2.65322 1.92385 2.67890 2.53130 2.92243 2.90176 2.09005 2.09043 2.12277 2.09287 2.08176 2.08165 2.70533 2.66216 2.66769 2.67335 2.06583 2.65822 2.06499 2.11831 2.08723 2.08410 2.08740 2.08775 2.11732 2.72448 2.09304 2.07865 2.09412 2.08051 2.09382 2.08474 1.71419 2.04876 2.03192 1.97787 1.94978 1.94676 1.86729 2.21620 2.19968 1.82832 1.92651 1.88873 1.92633 1.93391 1.91064 1.87710 1.97040 1.94963 1.87406 1.90630 1.89540 1.86401 1.90231 1.86249 1.85850 1.96831 1.97201 1.89390 1.82954 2.31054 2.14308 1.92801 2.26933 2.08583 2.10691 2.20464 1.97163 2.04135 2.12374 2.11803 2.07613 2.12600 2.08100 1.97353 1.90789 1.92959 1.88500 1.88739 1.87752 1.91482 1.91243 1.98129 1.88459 1.88525 1.88282 2.15586 2.01392 2.11331 2.04688 2.12705 2.10651 1.93995 1.83581 1.94547 1.91443 1.91331 1.91343 1.83384 1.92735 1.93658 1.91623 1.92630 1.92189 3.07804 -1.07477 0.94559 3.10637 -0.03890 -0.06492 3.06155 -1.02334 -3.09400 1.11683 -2.11950 1.10113 3.09377 1.02858 -1.10752 -1.17279 0.98372 3.02186 2.89349 -1.23318 0.80496 -1.05816 3.12452 1.06088 1.16033 -0.94018 -3.00382 -0.99199 -3.05819 1.11893 3.05755 0.99136 -1.11472 0.00039 3.13508 -3.13462 0.00007 3.13759 -0.00078 -0.01051 3.13431 -0.00053 3.13449 -3.13735 0.00080 -3.02706 1.07586 -0.95087 -0.90805 -3.08832 1.16814 1.14167 -1.03860 -3.06533 -3.13463 1.08350 -1.07228 1.05658 -1.00847 3.11893 -1.01086 -3.07591 1.05149 0.00007 -3.13573 -3.13545 0.01192 -3.13286 -0.00335 0.00079 3.13030 3.13833 0.00818 -0.01034 -3.14049 3.11091 -0.01473 -0.01864 3.13890 -3.06685 -0.00331 0.06360 3.12714 -0.05056 -3.11046 3.07631 0.01642 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00005 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 -0.00003 -0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00004 -0.00009 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00005 0.00001 0.00001 0.00005 0.00002 -0.00007 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00005 0.00003 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0.00000 0.00002 0.00000 0.00003 0.00000 -0.00004 -0.00002 0.00001 -0.00001 0.00006 -0.00097 -0.00104 -0.00094 -0.00068 -0.00156 0.00003 -0.00003 -0.00014 -0.00014 -0.00015 -0.00047 -0.00036 -0.00005 -0.00004 -0.00008 0.00118 0.00101 0.00102 0.00123 0.00106 0.00107 0.00071 0.00077 0.00072 0.00057 0.00063 0.00058 -0.00015 -0.00016 -0.00023 -0.00004 -0.00005 -0.00012 -0.00014 -0.00007 0.00077 0.00085 -0.00020 0.00058 -0.00110 -0.00033 0.00063 0.00014 0.00009 -0.00074 0.00047 0.00059 0.00058 0.00059 0.00071 0.00070 0.00075 0.00088 0.00086 0.00079 0.00089 0.00070 0.00075 0.00085 0.00066 0.00067 0.00077 0.00059 -0.00030 0.00013 -0.00036 0.00007 -0.00014 -0.00017 -0.00005 -0.00008 0.00058 0.00031 0.00005 -0.00022 -0.00013 -0.00008 -0.00011 -0.00005 -0.00007 -0.00018 0.00019 0.00008 0.00013 0.00025 0.00008 0.00020 0.00013 0.00003 0.00000 0.00002 0.00003 0.00007 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00003 -0.00002 0.00002 0.00003 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00011 0.00002 -0.00013 -0.00001 -0.00020 0.00005 -0.00001 0.00004 -0.00004 0.00001 -0.00007 0.00004 0.00005 0.00008 -0.00021 0.00012 0.00010 -0.00002 -0.00006 -0.00013 0.00008 0.00004 0.00013 -0.00012 -0.00009 -0.00004 -0.00008 0.00020 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00005 -0.00003 -0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00004 -0.00004 0.00000 0.00003 -0.00005 0.00006 -0.00001 0.00002 -0.00004 0.00004 0.00005 -0.00006 0.00001 0.00004 -0.00006 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00004 -0.00110 -0.00115 -0.00103 0.00030 -0.00067 0.00016 0.00016 -0.00021 -0.00021 -0.00023 0.00009 0.00015 -0.00002 -0.00003 -0.00005 0.00155 0.00144 0.00143 0.00165 0.00154 0.00153 0.00100 0.00107 0.00103 0.00076 0.00083 0.00079 -0.00004 -0.00006 -0.00014 0.00009 0.00007 -0.00001 -0.00027 -0.00007 0.00090 0.00110 -0.00018 0.00067 -0.00134 -0.00048 0.00056 0.00016 0.00016 -0.00075 0.00083 0.00089 0.00087 0.00091 0.00097 0.00095 0.00111 0.00117 0.00115 0.00103 0.00112 0.00095 0.00097 0.00106 0.00090 0.00090 0.00100 0.00083 -0.00017 0.00018 -0.00035 0.00000 -0.00024 -0.00020 -0.00001 0.00003 0.00047 0.00029 0.00005 -0.00013 -0.00003 -0.00004 -0.00007 -0.00007 -0.00004 -0.00009 0.00014 0.00008 0.00003 0.00008 0.00003 0.00009 3.59566 3.40904 2.66026 2.76394 2.66654 2.79130 2.80141 2.79218 2.79343 2.65960 2.65324 1.92386 2.67889 2.53127 2.92240 2.90176 2.09008 2.09041 2.12280 2.09290 2.08179 2.08166 2.70535 2.66217 2.66770 2.67334 2.06583 2.65820 2.06498 2.11832 2.08722 2.08410 2.08741 2.08774 2.11733 2.72451 2.09304 2.07864 2.09412 2.08050 2.09383 2.08475 1.71408 2.04878 2.03179 1.97786 1.94958 1.94681 1.86728 2.21624 2.19964 1.82832 1.92644 1.88876 1.92638 1.93399 1.91043 1.87722 1.97050 1.94961 1.87400 1.90617 1.89548 1.86404 1.90244 1.86237 1.85840 1.96826 1.97194 1.89410 1.82954 2.31054 2.14308 1.92800 2.26933 2.08584 2.10692 2.20462 1.97164 2.04133 2.12379 2.11800 2.07611 2.12603 2.08099 1.97354 1.90786 1.92963 1.88496 1.88739 1.87755 1.91477 1.91248 1.98128 1.88461 1.88520 1.88285 2.15591 2.01385 2.11333 2.04692 2.12700 2.10652 1.93994 1.83578 1.94548 1.91444 1.91330 1.91346 1.83385 1.92733 1.93657 1.91624 1.92627 1.92192 3.07694 -1.07592 0.94456 3.10668 -0.03957 -0.06477 3.06171 -1.02356 -3.09421 1.11659 -2.11940 1.10128 3.09375 1.02855 -1.10757 -1.17124 0.98515 3.02329 2.89515 -1.23164 0.80649 -1.05716 3.12559 1.06191 1.16109 -0.93934 -3.00303 -0.99203 -3.05825 1.11878 3.05764 0.99142 -1.11473 0.00012 3.13501 -3.13372 0.00117 3.13740 -0.00011 -0.01184 3.13382 0.00003 3.13466 -3.13719 0.00005 -3.02623 1.07675 -0.94999 -0.90714 -3.08735 1.16909 1.14278 -1.03744 -3.06418 -3.13361 1.08462 -1.07133 1.05755 -1.00741 3.11983 -1.00996 -3.07492 1.05232 -0.00009 -3.13556 -3.13580 0.01192 -3.13310 -0.00356 0.00079 3.13033 3.13880 0.00847 -0.01029 -3.14062 3.11088 -0.01477 -0.01871 3.13883 -3.06689 -0.00340 0.06374 3.12722 -0.05054 -3.11038 3.07634 0.01650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.007578 0.001778 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.467068e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 11 13 13 14 14 15 15 15 16 16 16 17 19 19 19 20 20 20 9 12 17 19 18 20 8 15 16 10 12 27 11 12 8 9 21 22 23 24 25 26 11 13 14 17 28 18 29 30 31 32 33 34 35 18 36 37 38 39 40 41 1.9027 1.804 1.4077 1.4626 1.4111 1.4771 1.4825 1.4776 1.4782 1.4074 1.404 1.0181 1.4176 1.3395 1.5465 1.5355 1.106 1.1062 1.1233 1.1075 1.1016 1.1016 1.4316 1.4088 1.4117 1.4147 1.0932 1.4067 1.0927 1.121 1.1045 1.1029 1.1046 1.1048 1.1204 1.4417 1.1076 1.1 1.1082 1.101 1.108 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 17 18 8 8 15 10 10 12 11 8 8 8 9 9 21 4 4 4 7 7 23 1 1 1 7 7 25 5 5 11 6 6 10 1 1 5 10 10 17 11 11 18 4 4 4 30 30 31 4 4 4 33 33 34 2 2 13 3 3 14 2 2 2 36 36 37 3 3 3 39 39 40 1 2 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 12 19 20 15 16 16 12 27 27 12 9 21 22 21 22 22 7 23 24 23 24 24 7 25 26 25 26 26 11 13 13 10 14 14 5 6 6 17 28 28 18 29 29 30 31 32 31 32 32 33 34 35 34 35 35 13 18 18 14 17 17 36 37 38 37 38 38 39 40 41 40 41 41 98.2159 117.3855 116.4205 113.3238 111.7139 111.5409 106.9876 126.9788 126.0325 104.7548 110.3809 108.2161 110.3707 110.8047 109.4717 107.55 112.8953 111.7058 107.3756 109.2231 108.5986 106.7997 108.9943 106.7127 106.484 112.7757 112.988 108.5126 104.8249 132.3845 122.7895 110.4667 130.0232 119.5091 120.7171 126.3166 112.966 116.9608 121.6814 121.3541 118.9537 121.8108 119.2323 113.075 109.314 110.5572 108.0028 108.1395 107.5739 109.7112 109.5739 113.5195 107.9791 108.0167 107.8774 123.5214 115.389 121.0838 117.2776 121.8712 120.6941 111.1507 105.1839 111.467 109.6885 109.6247 109.6315 105.0711 110.429 110.958 109.7918 110.3689 110.1159 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 9 9 19 19 17 17 17 20 20 18 18 18 15 15 15 16 16 16 8 8 8 16 16 16 8 8 8 15 15 15 12 12 27 27 10 10 27 27 12 12 11 11 9 9 9 21 21 21 22 22 22 8 8 8 21 21 21 22 22 22 5 5 13 13 5 5 11 11 6 6 10 10 10 10 28 28 11 11 29 29 2 2 13 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 9 9 9 12 12 17 17 19 19 19 18 18 20 20 20 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 12 12 12 12 11 11 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 7 25 26 5 6 13 18 36 37 38 14 17 39 40 41 7 23 24 7 23 24 30 31 32 30 31 32 33 34 35 33 34 35 11 13 11 13 1 6 1 6 10 14 1 5 4 23 24 4 23 24 4 23 24 1 25 26 1 25 26 1 25 26 6 14 6 14 17 28 17 28 18 29 18 29 2 18 2 18 3 17 3 17 3 14 3 176.3588 -61.5799 54.1783 177.9821 -2.2289 -3.7197 175.4139 -58.6331 -177.2732 63.9894 -121.4383 63.0903 177.2599 58.9332 -63.4561 -67.196 56.3628 173.1398 165.785 -70.6562 46.1208 -60.6279 179.022 60.7841 66.4819 -53.8682 -172.1061 -56.8368 -175.2212 64.1097 175.1849 56.8005 -63.8686 0.0225 179.627 -179.6004 0.0041 179.7705 -0.0448 -0.602 179.5826 -0.0303 179.5931 -179.757 0.046 -173.4375 61.6423 -54.4806 -52.0275 -176.9477 66.9295 65.4127 -59.5075 -175.6304 -179.6013 62.08 -61.4372 60.5375 -57.7812 178.7016 -57.9182 -176.2368 60.246 0.0043 -179.6644 -179.6482 0.6832 -179.4998 -0.1921 0.0453 179.3531 179.8131 0.4687 -0.5922 -179.9367 178.2421 -0.844 -1.0681 179.8459 -175.7176 -0.1898 3.644 179.1718 -2.8971 -178.2161 176.2595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.2336999999998 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2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 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1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74098 1.22744 0.97673 1.00789 1.07546 0.80060 1.78946 1.80297 1.80613 0.21162 0.20987 0.20955 0.59513 0.76359 0.80095 0.22654 0.66714 0.78129 1.13221 0.85946 0.93965 0.88135 1.13053 1.09249 1.24951 0.30678 0.22276 0.40102 1.13215 0.85960 0.93087 0.88890 1.19921 1.14151 1.14811 0.35557 0.27318 0.33642 1.15939 0.83088 0.83677 0.72567 0.91514 0.89939 1.20688 0.06777 0.01676 0.38504 1.15910 0.83106 0.83338 0.70380 1.00584 1.02724 1.11985 0.07288 0.20274 0.39076 1.15969 0.83034 0.88257 0.72909 0.94936 1.06544 0.93825 -0.03346 0.13678 0.27669 1.17423 0.81420 0.72426 0.60901 0.84649 0.91200 0.92656 0.04164 0.14819 0.17268 1.17431 0.81416 0.73448 0.60548 0.80251 0.92262 0.92410 0.01929 0.16960 0.19282 1.17427 0.81416 0.71861 0.77842 0.86845 0.89490 0.91013 0.09264 0.20525 0.22388 1.17422 0.81384 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0.51277 0.21647 0.51767 0.29021 0.51634 0.25995 0.51885 0.23773 0.51709 0.25213 0.51685 0.25334 0.51837 0.29163 0.51653 0.25922 0.51624 0.22931 0.51708 0.26405 0.51755 0.24933 0.51927 0.26748 0.51848 0.25822 0.9090 -2.9858 5.5253 6.3459 -121.5034 -111.1865 -131.3597 9.4420 -1.9651 -0.4862 -0.1535 10.1634 -10.0098 9.4420 -1.9651 -0.4862 -24.3390 16.1781 13.2731 -81.7629 -28.6469 120.2812 -51.9794 4.0845 17.4555 1.5073 -13950.3843 -1274.2874 -648.4790 231.1098 107.4572 39.8703 -37.7193 15.2961 -36.6345 -2310.9952 -2504.8890 -338.4372 7.3487 -63.6307 28.8625 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2336999999998 AuxInfo=1/0/N:15,16,19,20,7,8,9,13,14,10,11,17,18,12,5,6,4,2,3,1/E:(1,2)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:41SOONNN2CCCC3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s1s7;s5;s6s10;s1s5s6;s10;s11;s4;s4;s2s13;s3s14s17;s2;s3;s7;s7;s8;s8;s9;s9;s5;s13;s14;s15;s15;s15;s16;s16;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.714584 0.000000 7.652604 2.792039 0.000000 5.327828 12.384037 11.401324 0.000000 2.795196 5.039115 5.575902 7.966702 0.000000 2.812620 5.632616 4.965408 6.755528 2.287622 0.000000 2.807116 10.061301 9.391989 2.524505 5.468122 4.509307 0.000000 4.220022 10.952617 9.921447 1.482452 6.693746 5.320594 1.546483 0.000000 1.902673 8.562120 7.864842 3.861043 4.165036 2.980176 1.535546 2.530520 0.000000 3.985127 3.730059 4.206891 8.851215 1.407401 2.340587 6.432501 7.481210 4.990247 0.000000 3.955299 4.229274 3.698401 8.169572 2.249735 1.417611 5.917592 6.727543 4.392430 1.431599 0.000000 1.803970 5.962587 5.876733 6.646756 1.404025 1.339508 4.188932 5.329545 2.802760 2.259803 2.184293 0.000000 5.322763 2.486498 3.783010 10.259812 2.576512 3.680944 7.835686 8.887368 6.398809 1.408752 2.493679 3.652100 0.000000 5.301947 3.713751 2.406065 9.078427 3.590097 2.564451 6.998475 7.603460 5.468844 2.456259 1.411679 3.571820 2.890228 0.000000 5.717076 12.961130 12.110923 1.477553 8.408990 7.389660 3.081614 2.472914 4.504896 9.373966 8.793168 7.155246 10.770657 9.762816 0.000000 6.596934 13.273173 12.037240 1.478214 9.114128 7.668217 3.825053 2.450364 4.955145 9.877814 9.051650 7.750120 11.278165 9.809903 2.443800 0.000000 6.367452 1.407747 2.493593 10.977207 3.779597 4.225721 8.660710 9.546178 7.157847 2.406865 2.826010 4.592720 1.414676 2.475431 11.558567 11.874112 0.000000 6.359440 2.408480 1.411055 10.445441 4.173272 3.793646 8.295645 8.976270 6.763049 2.797871 2.427793 4.562407 2.487157 1.406669 11.102080 11.205400 1.441734 0.000000 8.147692 1.462602 4.250472 13.114096 5.360995 6.460525 10.697623 11.730394 9.254670 4.270048 5.136042 6.513006 2.865373 4.923691 13.633733 14.100438 2.452573 3.746747 0.000000 8.634235 2.966351 1.477056 12.431182 6.462235 6.010484 10.414583 10.950276 8.904804 5.087724 4.733425 6.861436 4.466187 3.521105 13.030959 13.086527 3.128753 2.455104 4.328597 0.000000 2.994393 10.432616 9.919457 2.701669 5.707131 5.021576 1.106009 2.164307 2.188057 6.770109 6.390447 4.535345 8.146995 7.534990 3.369736 4.001468 9.052300 8.785063 10.976547 11.016333 0.000000 2.949509 10.339197 9.816198 2.837861 5.633345 4.920351 1.106207 2.192325 2.171185 6.679109 6.285934 4.454586 8.056933 7.419565 2.824594 4.250635 8.952070 8.672061 10.912177 10.730732 1.784600 0.000000 4.537573 10.814544 9.630997 2.165939 6.802340 5.242834 2.190297 1.123324 2.784696 7.467113 6.605857 5.423177 8.853791 7.368763 2.743392 2.828924 9.415903 8.753904 11.671466 10.560603 3.093750 2.525988 0.000000 4.491221 10.780364 9.607904 2.098769 6.760864 5.219228 2.170409 1.107502 2.710125 7.434145 6.583577 5.385439 8.819653 7.358396 3.399574 2.561436 9.388476 8.739300 11.612309 10.724957 2.526515 3.093235 1.790967 0.000000 2.457490 8.364946 7.516362 4.174020 4.282474 2.863706 2.209340 2.829709 1.101622 4.943094 4.218556 2.940197 6.321799 5.180718 5.102583 5.055155 6.974799 6.490724 9.116047 8.677815 2.554633 3.109011 3.200640 2.552514 0.000000 2.454186 8.282978 7.401379 4.240157 4.233522 2.721804 2.211909 2.827685 1.101564 4.861284 4.094341 2.865644 6.247131 5.037278 4.740103 5.223173 6.879727 6.365078 9.077583 8.333717 3.123557 2.552685 2.623404 3.089639 1.788189 0.000000 3.013535 5.449938 6.374683 8.336264 1.018059 3.256997 5.814187 7.166229 4.681536 2.177373 3.243631 2.165497 2.978110 4.539080 8.688378 9.568964 4.335690 4.966264 5.506531 7.190417 5.929703 5.874809 7.357520 7.308497 4.890279 4.874660 0.000000 5.720558 2.771403 4.680750 10.871102 2.933659 4.529747 8.389776 9.554225 7.030267 2.190270 3.487181 4.228763 1.093190 3.983403 11.318835 11.965705 2.192202 3.484612 2.553784 5.215015 8.618794 8.540720 9.581453 9.540058 7.016383 6.964853 2.959678 0.000000 5.714561 4.569873 2.605332 8.866057 4.443103 2.903602 7.001034 7.386218 5.512114 3.461181 2.193898 4.131564 3.982713 1.092743 9.610937 9.453293 3.460171 2.161972 5.874855 3.704856 7.608969 7.488948 7.065712 7.065417 5.146852 4.984055 5.435835 5.075884 0.000000 6.060012 12.968935 11.997911 2.176702 8.610883 7.454009 3.540343 2.794415 4.761027 9.482916 8.822483 7.341125 10.864084 9.704147 1.120963 2.805759 11.574882 11.047091 13.705832 12.828192 4.103302 3.174074 2.591985 3.754798 5.424350 4.735543 8.957018 11.460625 9.488111 0.000000 6.673800 14.026171 13.189910 2.117227 9.410975 8.450874 4.052941 3.417768 5.527893 10.414400 9.859555 8.178600 11.810887 10.839424 1.104514 2.641597 12.623527 12.180176 14.675110 14.126259 4.141929 3.811022 3.758666 4.206445 6.067574 5.826188 9.642634 12.332496 10.682336 1.800506 0.000000 5.086981 12.526233 11.902078 2.131631 7.811505 7.061996 2.754373 2.749239 4.198423 8.874733 8.444782 6.648473 10.250405 9.520085 1.102858 3.400880 11.137034 10.807683 13.102505 12.799506 2.967726 2.195952 3.104251 3.766715 4.943294 4.512074 7.988116 10.715240 9.489543 1.800730 1.780964 0.000000 6.650307 13.033145 11.719795 2.122902 9.040715 7.512754 4.031450 2.677250 4.961771 9.732849 8.858154 7.677885 11.112787 9.552907 3.397974 1.104604 11.651172 10.940803 13.888045 12.843890 4.091544 4.698161 3.189240 2.307382 4.817694 5.311470 9.540091 11.830113 9.157979 3.821840 3.640189 4.230645 0.000000 7.410918 14.299614 13.120775 2.121304 10.018897 8.683181 4.621978 3.403297 5.884400 10.849295 10.078540 8.681124 12.253962 10.876788 2.668684 1.104787 12.898012 12.267057 15.088204 14.175830 4.640826 4.932716 3.833261 3.576802 6.017972 6.216027 10.409908 12.902219 10.543017 3.141222 2.385930 3.646323 1.787199 0.000000 7.007237 13.353770 11.958569 2.182288 9.404666 7.797381 4.291046 2.799348 5.264584 10.069738 9.146517 8.015532 11.457130 9.798202 2.791204 1.120436 11.962886 11.203514 14.257369 12.932422 4.708951 4.623873 2.720988 2.963649 5.411793 5.301207 9.931125 12.201776 9.354159 2.691093 3.073544 3.825975 1.800309 1.798866 0.000000 7.870905 2.129551 4.716389 12.895471 5.117079 6.383196 10.467232 11.548266 9.056540 4.164569 5.142574 6.315573 2.835198 5.106359 13.468971 13.897513 2.753956 4.077279 1.107587 5.081551 10.638777 10.733136 11.595011 11.389940 8.857071 9.010885 5.169460 2.361804 6.092653 13.630898 14.480674 12.919178 13.641798 14.856434 14.137406 0.000000 9.239371 2.047415 4.654041 14.163651 6.456588 7.471234 11.765398 12.766820 10.308470 5.335639 6.112894 7.587624 3.939409 5.742688 14.698932 15.121118 3.330439 4.453082 1.099974 4.508228 12.051555 11.991642 12.686716 12.622256 10.141087 10.107498 6.602358 3.646840 6.612877 14.753051 15.745739 14.182850 14.887287 16.120279 15.257200 1.804885 0.000000 7.956082 2.133901 4.819875 13.029306 5.179095 6.487967 10.572556 11.672594 9.178617 4.230288 5.238786 6.403447 2.864298 5.204323 13.433739 14.086919 2.797145 4.153244 1.108159 4.756789 10.880160 10.675732 11.585508 11.659422 9.171775 8.969481 5.209996 2.333054 6.202245 13.478674 14.472703 12.842656 13.959313 15.056385 14.234011 1.810861 1.804721 0.000000 9.540704 3.822828 2.058998 13.095038 7.454372 6.838219 11.183317 11.614626 9.679667 6.077120 5.612530 7.777873 5.482158 4.301074 13.749451 13.656673 4.108812 3.335942 5.141459 1.100958 11.794549 11.551644 11.199910 11.323823 9.383446 9.093754 8.211720 6.230882 4.273784 13.523227 14.838560 13.583427 13.365961 14.755219 13.461509 5.867886 5.154792 5.669934 0.000000 8.398389 3.567324 2.133507 12.049804 6.384072 5.819242 10.076139 10.580008 8.606386 5.092478 4.652674 6.687248 4.640204 3.516845 12.554838 12.713609 3.480825 2.743931 4.873124 1.108004 10.762867 10.309663 10.100143 10.440532 8.491659 7.929213 7.133428 5.421915 3.622567 12.273891 13.656711 12.327298 12.551558 13.801726 12.493711 5.684304 5.156867 5.077854 1.807176 0.000000 8.918466 2.308477 2.136451 13.051643 6.520722 6.452541 10.918284 11.577192 9.403444 5.140649 5.092542 7.131314 4.248871 4.062252 13.611929 13.791599 2.917574 2.782483 3.495033 1.103198 11.469786 11.188604 11.236678 11.391354 9.216429 8.889991 7.125159 4.799762 4.480721 13.447315 14.707494 13.303243 13.568016 14.867601 13.689533 4.364428 3.535460 3.915890 1.809600 1.812595 0.000000 0.8290155 0.0870492 0.0800332 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= 225 225 225 225 225 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 69117 LenC2= 10514 LenP2D= 32274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.91D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 226 227 227 227 227 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1257.22060176039 -1257.27091209533 -0.050310334938 -1257.48663672536 -0.215724630032 -1257.50661308012 -0.019976354759 -1257.56410871415 -0.057495634030 -1257.56617866302 -0.002069948872 -1257.56630622921 -0.000127566183 -1257.56634056169 -0.000034332485 -1257.56634436260 -0.000003800913 -1257.56630345102 0.000040911580 -1257.56630378750 -0.000000336471 -1257.56630373616 0.000000051331 -1257.56630389839 -0.000000162223 -1257.56630391135 -0.000000012967 -1257.56630391155 -0.000000000197 -1257.56630391159 -0.000000000033 -1257.56630391156 0.000000000024 -1257.56630391 17 1.254066629441e+03 -6.171049372338e+03 2.049041827017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.57614116e-01 -1.17470465e+00 2.17382777e+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 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028949426 -0.033268392 -0.024558318 -0.029105845 0.020592907 0.002794210 -0.029050657 0.008489069 -0.024408780 0.008477788 0.000489308 -0.003580112 -0.003832120 -0.032428586 0.012631442 0.013204233 0.030659213 -0.016016635 -0.011206995 -0.003187000 -0.000687390 -0.005320090 -0.001624909 -0.015349201 0.006269172 0.020460808 0.011328174 -0.016915945 -0.015916300 0.009213910 -0.017906824 0.031142617 -0.005015396 0.004943098 0.005836750 0.000999927 0.017046902 -0.004661449 -0.004603836 0.001526717 -0.000083035 0.000228246 0.012844989 -0.006418157 -0.008863245 0.005367444 0.004851875 -0.007709482 0.011591122 -0.034958921 0.008763018 0.022146842 0.015397908 -0.007892527 -0.016630810 -0.009815230 0.008342452 -0.003516481 0.008166882 0.012507860 0.002978569 0.000800456 -0.004243289 0.003588195 -0.005718167 0.001360895 -0.005252486 -0.001445197 0.015394081 0.000681586 0.006374466 -0.001742136 -0.003159442 0.004570880 -0.002140430 -0.001909818 -0.000179276 0.006010492 0.003876895 -0.005583668 0.001744687 -0.005912995 -0.004732389 0.003169178 -0.001369527 0.005092901 -0.001868975 -0.005586048 -0.003871717 0.013680539 0.005825581 0.002406521 0.000750131 -0.005034703 -0.002933588 -0.002526785 -0.003275835 0.005143356 -0.002014530 0.005412934 -0.002601107 -0.000552201 -0.001007642 0.001667950 0.015249745 0.005805647 -0.006420714 -0.003775827 -0.005528301 0.003608178 0.000204155 0.008178427 -0.004043788 0.003657645 -0.004537106 0.001889923 -0.003233727 0.008011856 0.005530308 0.003689839 -0.000667754 -0.003280688 0.009062196 0.034958921 0.011527734 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1257.59870114739 -1257.59873197292 -0.000030825528 -1257.59873199404 -0.000000021124 -1257.59873207683 -0.000000082790 -1257.59873209377 -0.000000016945 -1257.59873209711 -0.000000003336 -1257.59873209737 -0.000000000261 -1257.59873209743 -0.000000000053 -1257.59873209746 -0.000000000038 -1257.59873210 9 1.252402890489e+03 -6.107273432281e+03 2.018438395657e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.097311 -18.795518 -18.765122 -14.053805 -13.988543 -13.985517 -9.983716 -9.965313 -9.955353 -9.951005 -9.945716 -9.927664 -9.926150 -9.924182 -9.920871 -9.913679 -9.908536 -9.908062 -9.900520 -9.898106 -7.698765 -5.722225 -5.716802 -5.707893 -0.972645 -0.936856 -0.935522 -0.834077 -0.806587 -0.770757 -0.740377 -0.697327 -0.679393 -0.670762 -0.636174 -0.634184 -0.619609 -0.599992 -0.567293 -0.554172 -0.535933 -0.529251 -0.515336 -0.496191 -0.463252 -0.453742 -0.432736 -0.431403 -0.421915 -0.417945 -0.408159 -0.400980 -0.400168 -0.393824 -0.392162 -0.385011 -0.381330 -0.375639 -0.363553 -0.350793 -0.345460 -0.340209 -0.334971 -0.324786 -0.322585 -0.315256 -0.308412 -0.295255 -0.293341 -0.287638 -0.280286 -0.268323 -0.265065 -0.222449 -0.220066 -0.214033 -0.189821 -0.169086 -0.159452 -0.040047 -0.012131 -0.010093 0.015761 0.025192 0.033354 0.059346 0.067299 0.073688 0.082617 0.098578 0.101563 0.104420 0.112142 0.119862 0.123331 0.135005 0.138402 0.147629 0.147976 0.151729 0.152175 0.162533 0.163265 0.168348 0.171685 0.177196 0.182831 0.186765 0.188313 0.190751 0.192476 0.195751 0.203087 0.211760 0.214775 0.222096 0.226722 0.234907 0.240773 0.245334 0.248055 0.253924 0.255076 0.265306 0.270109 0.277242 0.291223 0.295330 0.298503 0.304491 0.308348 0.318805 0.321023 0.323102 0.328307 0.337414 0.341656 0.348572 0.350820 0.358582 0.369113 0.373672 0.376268 0.391297 0.396445 0.401426 0.404082 0.414261 0.417161 0.426359 0.430306 0.442709 0.443726 0.450977 0.453228 0.462895 0.475469 0.485925 0.499002 0.521887 0.527260 0.551696 0.589568 0.591598 0.597591 0.605270 0.609021 0.613508 0.647176 0.653519 0.659564 0.666010 0.673108 0.698129 0.740534 0.772590 0.785360 0.790073 0.803812 0.809577 0.828319 0.834975 0.845768 0.859914 0.866831 0.871732 0.906149 0.912400 0.918684 0.934633 0.947456 0.984219 0.987524 0.995457 1.009511 1.017059 1.018359 1.030809 1.032553 1.041245 1.055429 1.066524 1.072816 1.079243 1.100047 1.106789 1.120126 1.131700 1.137424 1.151322 1.156716 1.169959 1.179367 1.202326 1.214547 1.238814 1.256574 1.274159 1.315751 1.383362 1.395836 1.435697 1.511599 1.538350 1.750187 1.812791 5.123896 5.137350 5.265469 7.474670 22.308015 22.463825 22.498825 22.511299 22.534163 22.547310 22.555573 22.595282 22.603655 22.615715 22.657667 22.665544 22.713184 22.787764 31.489791 31.530566 31.579184 41.560191 41.574377 191.740502 121.095995 29.116410 29.117497 22.044665 22.050186 22.046566 15.955516 15.956560 15.958287 15.956568 15.953708 15.957160 15.958650 15.952962 15.958815 15.954164 15.957747 15.957739 15.957106 15.953782 18.392224 17.451576 17.460329 17.472881 2.504408 2.256791 2.105011 1.743120 2.077867 1.649398 1.699144 1.678617 1.709263 1.751435 1.685430 1.422624 1.591547 1.805935 1.540770 1.594321 1.755415 1.709505 1.339691 1.488382 1.823039 1.654661 0.920574 1.493149 1.215572 1.154860 1.296914 1.253811 1.105044 1.331823 1.347966 1.266934 1.418540 1.367657 1.397878 1.121035 1.193403 1.122223 1.480943 1.268966 1.156136 1.384021 1.610317 2.032821 1.197214 1.671911 1.810002 1.537953 1.724195 2.066032 1.938271 1.856645 1.735523 1.842437 1.657205 1.667460 1.865661 1.822259 1.962837 2.456813 2.089152 1.446984 1.942726 1.132454 1.158452 1.053233 1.663026 1.276811 1.230224 1.838681 1.236792 1.340663 1.580826 1.391552 1.329262 1.498032 1.139246 1.212698 1.290290 1.070550 1.608375 1.566786 1.557509 1.304043 1.096579 1.202397 1.195108 1.269993 1.897095 1.588144 1.681216 1.215040 1.408661 1.735002 1.918069 1.265908 1.669944 1.476546 1.350310 1.462709 1.233176 1.285582 1.285254 1.416728 1.747333 1.701744 1.637269 2.013898 1.564825 1.520353 1.656190 1.612240 1.892791 2.042214 1.724734 1.981797 1.903248 2.376232 1.906521 2.132981 1.943644 1.756000 2.047692 1.998547 2.090508 1.864239 1.689002 2.250457 1.819770 2.224712 2.041638 1.937043 2.558498 2.502843 2.617333 1.622094 2.383007 2.303573 1.931539 1.958105 2.667695 2.666238 2.748887 2.186751 2.301716 2.266052 2.373981 2.483176 2.395671 2.468040 2.415943 2.646549 2.632076 2.350879 2.509647 2.660574 2.951675 2.582182 2.838076 2.813606 2.839357 2.787363 2.940684 2.935530 2.902694 2.696714 2.815466 3.008773 2.840643 3.044847 2.841556 2.750446 2.598056 2.607184 2.619725 2.717660 2.690492 2.606486 2.662972 2.664343 2.601422 2.627140 2.734540 2.611726 2.814097 2.708684 2.646597 2.777322 2.723735 2.857761 2.645634 2.971220 2.666825 2.629300 2.895015 3.286786 2.962791 3.813022 3.722096 4.103946 5.427184 5.387436 13.840488 13.881229 13.882045 29.806233 57.407525 57.403797 57.400590 57.390399 57.393076 57.406459 57.396747 57.397382 57.408276 57.400573 57.393429 57.378428 57.399716 57.384118 80.071836 80.072111 80.069095 105.841493 105.841154 495.304721 1.252402890489D+03 PT5134.700S 2017-05-18T05:42:58.000+02:00 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 S O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.306664 -0.215750 -0.265523 -0.043690 -0.346638 0.065249 -0.369269 -0.359370 -0.680716 0.298147 -0.001877 -0.389320 -0.522783 -0.488894 -0.657210 -0.636800 0.210271 0.268385 -0.561673 -0.530123 0.240686 0.226180 0.173611 0.225540 0.283718 0.254761 0.313984 0.254594 0.270762 0.192119 0.223714 0.243421 0.230780 0.229816 0.189994 0.224241 0.254456 0.218864 0.233124 0.213256 0.223297 0.00000 -13.98552 -9.98372 -9.96531 -9.95535 -9.95101 -9.94572 -9.92766 -9.92615 -9.92418 -9.92087 -9.91368 -9.90854 -9.90806 -9.90052 -9.89811 -7.69876 -5.72223 -5.71680 -5.70789 -0.97265 -0.93686 -0.93552 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6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74104 1.22735 0.97793 1.00725 1.08277 0.83676 1.78821 1.79613 1.81121 0.21204 0.21127 0.20919 0.57429 0.67019 0.85968 0.29405 0.55153 0.93664 1.13232 0.85937 0.94339 0.90547 1.01997 1.10305 1.30804 0.24279 0.28105 0.47654 1.13233 0.85941 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0.84509 0.20762 0.18354 0.14283 1.17431 0.81432 0.73459 0.68219 0.90452 0.83455 0.93185 0.19544 0.12996 0.21293 1.17442 0.81395 0.76911 0.33466 0.75108 0.94318 0.84064 -0.02186 -0.05830 0.21305 1.17439 0.81401 0.76213 0.34512 0.88689 0.80454 0.85317 -0.05487 -0.03436 0.22366 1.17435 0.81431 0.74817 0.68747 0.92101 0.75702 0.95669 0.20272 0.09086 0.18242 1.17438 0.81432 0.74765 0.68793 0.85465 0.97763 0.79382 0.14534 0.20991 0.11745 0.50957 0.26000 0.51387 0.26810 0.50987 0.31408 0.51567 0.27422 0.50876 0.21087 0.50744 0.20689 0.48957 0.20097 0.51365 0.24012 0.50880 0.22190 0.50806 0.30609 0.51313 0.26569 0.51550 0.25214 0.51371 0.25983 0.51319 0.26475 0.50878 0.30386 0.51135 0.26416 0.51296 0.24139 0.51209 0.27111 0.51451 0.25745 0.51286 0.27806 0.50982 0.23977 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 S O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.212478 -0.271982 -0.289189 -0.083104 -0.418842 -0.018700 -0.370534 -0.330319 -0.635638 0.319929 -0.001778 -0.190098 -0.487041 -0.480235 -0.622970 -0.614650 0.240055 0.225318 -0.535013 -0.523074 0.230428 0.218031 0.176052 0.210119 0.280374 0.285671 0.309459 0.246227 0.269303 0.185843 0.221184 0.232356 0.226455 0.222060 0.187364 0.224489 0.245646 0.216796 0.228046 0.209077 0.250408 0.00000 -2.63906298e-01 -1.32628668e+00 5.99146861e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6708 -3.3711 1.5229 3.7594 -100.8275 -117.7878 -128.8957 20.3776 -0.1759 3.3046 15.0095 -1.9508 -13.0587 20.3776 -0.1759 3.3046 -170.3911 20.1355 -92.4429 -74.8555 -9.1743 37.9325 -52.3178 27.0547 -25.2059 -29.7031 -13706.2360 -1481.5129 -381.7077 599.3325 228.7632 142.8731 -67.8625 82.9396 -85.6823 -2653.0591 -2624.1409 -320.9455 16.5726 -17.9535 8.8732 0 -1257.5987321 4.699E-9 1.569E-5 11.1591791,-1.4503668,-9.7088123,15.1502838,-0.1307677,2.4569177 C01 [X(C14H21N3O2S1)] -0.2639063 -1.3262867 0.5991469 @ 0.000004060 -0.000032667 0.000009006 -0.000008115 0.000008119 -0.000003354 0.000003229 0.000013595 -0.000006207 0.000003051 0.000006961 -0.000008626 -0.000032939 0.000010090 0.000057192 0.000006232 -0.000042532 0.000046186 0.000027726 0.000011776 -0.000001011 0.000003110 -0.000002252 0.000002542 -0.000008148 0.000037010 0.000038375 0.000028236 -0.000005107 -0.000011648 0.000002337 -0.000003698 -0.000033255 -0.000035782 0.000051870 -0.000055579 -0.000001851 -0.000004483 0.000011738 -0.000005866 0.000009347 -0.000014778 -0.000004848 -0.000011084 -0.000008776 0.000008497 -0.000000616 -0.000002369 0.000015374 -0.000030397 0.000000217 0.000012479 0.000010493 0.000019089 -0.000014127 0.000002466 0.000006563 0.000004278 -0.000010247 -0.000009022 0.000008859 0.000003538 -0.000003398 -0.000026929 0.000006142 0.000000162 -0.000003957 -0.000004910 -0.000002215 0.000002921 0.000002153 -0.000004266 0.000006409 -0.000027124 -0.000030297 0.000012975 -0.000014849 0.000009042 0.000013734 -0.000000469 -0.000002007 -0.000005533 0.000008523 0.000004231 -0.000003864 -0.000002050 -0.000004505 -0.000002441 0.000000249 -0.000000634 -0.000002617 0.000007997 0.000007525 0.000004921 0.000002114 0.000005837 -0.000003519 -0.000004934 -0.000003677 -0.000004778 0.000000961 -0.000000548 -0.000004611 -0.000001926 -0.000006530 0.000001394 -0.000003783 0.000003647 0.000005750 -0.000000063 0.000004112 0.000000490 -0.000002397 0.000003452 -0.000004354 -0.000002869 -0.000003954 0.000002321 0.000007798 -0.000006914 -0.000004104 0.000007254 -0.000005347 274.2336999999998 AuxInfo=1/0/N:15,16,19,20,7,8,9,13,14,10,11,17,18,12,5,6,4,2,3,1/E:(1,2)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:41SOONNN2CCCC3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s1s7;s5;s6s10;s1s5s6;s10;s11;s4;s4;s2s13;s3s14s17;s2;s3;s7;s7;s8;s8;s9;s9;s5;s13;s14;s15;s15;s15;s16;s16;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000052865 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H21N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2336999999998 0 1 AuxInfo=1/0/N:15,16,19,20,7,8,9,13,14,10,11,17,18,12,5,6,4,2,3,1/E:(1,2)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:41SOONNN2CCCC3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s1s7;s5;s6s10;s1s5s6;s10;s11;s4;s4;s2s13;s3s14s17;s2;s3;s7;s7;s8;s8;s9;s9;s5;s13;s14;s15;s15;s15;s16;s16;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26988.inp" -scrdir="/scratch/" chk=000052865-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000052865 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000224 0.000057 0.051657 0.013414 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.134626e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1578.8334168426 250 576 250 79 79 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 41 41 41 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 0 274.2336999999998 AuxInfo=1/0/N:15,16,19,20,7,8,9,13,14,10,11,17,18,12,5,6,4,2,3,1/E:(1,2)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:41SOONNN2CCCC3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s1s7;s5;s6s10;s1s5s6;s10;s11;s4;s4;s2s13;s3s14s17;s2;s3;s7;s7;s8;s8;s9;s9;s5;s13;s14;s15;s15;s15;s16;s16;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.714584 0.000000 7.652604 2.792039 0.000000 5.327828 12.384038 11.401325 0.000000 2.795196 5.039115 5.575902 7.966703 0.000000 2.812620 5.632617 4.965409 6.755529 2.287622 0.000000 2.807117 10.061301 9.391990 2.524506 5.468123 4.509307 0.000000 4.220022 10.952618 9.921448 1.482452 6.693746 5.320594 1.546482 0.000000 1.902674 8.562121 7.864843 3.861043 4.165036 2.980176 1.535546 2.530520 0.000000 3.985127 3.730059 4.206892 8.851216 1.407400 2.340587 6.432501 7.481210 4.990247 0.000000 3.955299 4.229274 3.698402 8.169573 2.249735 1.417611 5.917592 6.727543 4.392430 1.431599 0.000000 1.803970 5.962587 5.876734 6.646757 1.404025 1.339508 4.188933 5.329546 2.802761 2.259803 2.184293 0.000000 5.322763 2.486498 3.783010 10.259812 2.576512 3.680945 7.835687 8.887368 6.398809 1.408753 2.493679 3.652100 0.000000 5.301947 3.713751 2.406066 9.078427 3.590096 2.564450 6.998475 7.603460 5.468844 2.456259 1.411679 3.571820 2.890227 0.000000 5.717076 12.961131 12.110924 1.477552 8.408991 7.389660 3.081614 2.472914 4.504895 9.373966 8.793169 7.155247 10.770657 9.762816 0.000000 6.596934 13.273173 12.037240 1.478213 9.114128 7.668216 3.825052 2.450364 4.955144 9.877814 9.051650 7.750120 11.278165 9.809903 2.443800 0.000000 6.367452 1.407747 2.493594 10.977207 3.779597 4.225722 8.660711 9.546178 7.157847 2.406866 2.826011 4.592720 1.414675 2.475431 11.558568 11.874112 0.000000 6.359439 2.408480 1.411055 10.445441 4.173272 3.793646 8.295645 8.976270 6.763049 2.797871 2.427793 4.562407 2.487157 1.406668 11.102079 11.205399 1.441735 0.000000 8.147692 1.462602 4.250472 13.114097 5.360995 6.460525 10.697623 11.730394 9.254671 4.270048 5.136041 6.513006 2.865373 4.923690 13.633733 14.100437 2.452572 3.746747 0.000000 8.634234 2.966350 1.477055 12.431181 6.462235 6.010484 10.414583 10.950276 8.904804 5.087724 4.733425 6.861436 4.466186 3.521105 13.030958 13.086526 3.128753 2.455103 4.328597 0.000000 2.994394 10.432616 9.919457 2.701670 5.707131 5.021576 1.106009 2.164307 2.188057 6.770109 6.390447 4.535346 8.146995 7.534990 3.369736 4.001467 9.052300 8.785063 10.976547 11.016332 0.000000 2.949509 10.339197 9.816199 2.837861 5.633346 4.920351 1.106207 2.192325 2.171185 6.679109 6.285934 4.454586 8.056934 7.419565 2.824594 4.250634 8.952070 8.672061 10.912177 10.730732 1.784600 0.000000 4.537572 10.814545 9.630998 2.165939 6.802341 5.242834 2.190297 1.123323 2.784696 7.467113 6.605857 5.423178 8.853792 7.368763 2.743392 2.828923 9.415904 8.753904 11.671466 10.560603 3.093749 2.525987 0.000000 4.491222 10.780364 9.607904 2.098769 6.760865 5.219227 2.170408 1.107502 2.710125 7.434145 6.583577 5.385439 8.819653 7.358396 3.399573 2.561435 9.388477 8.739300 11.612309 10.724956 2.526515 3.093235 1.790967 0.000000 2.457490 8.364946 7.516362 4.174021 4.282475 2.863706 2.209341 2.829709 1.101622 4.943094 4.218556 2.940198 6.321799 5.180718 5.102583 5.055155 6.974799 6.490723 9.116047 8.677814 2.554634 3.109012 3.200640 2.552515 0.000000 2.454185 8.282978 7.401379 4.240157 4.233522 2.721803 2.211909 2.827686 1.101564 4.861284 4.094341 2.865645 6.247131 5.037277 4.740103 5.223173 6.879727 6.365077 9.077582 8.333716 3.123557 2.552685 2.623405 3.089639 1.788189 0.000000 3.013536 5.449938 6.374684 8.336264 1.018059 3.256997 5.814187 7.166229 4.681536 2.177373 3.243631 2.165497 2.978111 4.539079 8.688378 9.568964 4.335690 4.966264 5.506531 7.190416 5.929703 5.874809 7.357520 7.308497 4.890279 4.874660 0.000000 5.720558 2.771404 4.680750 10.871102 2.933659 4.529747 8.389776 9.554225 7.030268 2.190270 3.487180 4.228762 1.093190 3.983403 11.318834 11.965705 2.192202 3.484613 2.553785 5.215015 8.618793 8.540720 9.581453 9.540058 7.016383 6.964853 2.959677 0.000000 5.714561 4.569873 2.605332 8.866057 4.443103 2.903602 7.001035 7.386218 5.512114 3.461181 2.193897 4.131564 3.982713 1.092743 9.610937 9.453293 3.460171 2.161971 5.874854 3.704855 7.608969 7.488948 7.065713 7.065417 5.146852 4.984055 5.435834 5.075884 0.000000 6.060012 12.968935 11.997911 2.176702 8.610883 7.454008 3.540343 2.794415 4.761027 9.482916 8.822483 7.341125 10.864085 9.704147 1.120964 2.805759 11.574882 11.047090 13.705832 12.828191 4.103303 3.174074 2.591984 3.754798 5.424350 4.735544 8.957019 11.460625 9.488111 0.000000 6.673800 14.026171 13.189911 2.117226 9.410976 8.450874 4.052941 3.417767 5.527893 10.414400 9.859554 8.178600 11.810887 10.839423 1.104513 2.641596 12.623528 12.180175 14.675110 14.126259 4.141928 3.811022 3.758665 4.206445 6.067574 5.826188 9.642634 12.332495 10.682336 1.800507 0.000000 5.086981 12.526233 11.902078 2.131631 7.811505 7.061995 2.754373 2.749238 4.198423 8.874732 8.444781 6.648473 10.250405 9.520084 1.102858 3.400879 11.137033 10.807682 13.102504 12.799505 2.967726 2.195952 3.104251 3.766714 4.943294 4.512074 7.988115 10.715240 9.489542 1.800730 1.780965 0.000000 6.650307 13.033145 11.719796 2.122902 9.040716 7.512754 4.031450 2.677251 4.961771 9.732849 8.858154 7.677886 11.112788 9.552907 3.397974 1.104604 11.651173 10.940802 13.888045 12.843889 4.091544 4.698161 3.189240 2.307382 4.817695 5.311470 9.540092 11.830113 9.157979 3.821840 3.640188 4.230645 0.000000 7.410918 14.299613 13.120775 2.121303 10.018897 8.683180 4.621978 3.403297 5.884399 10.849295 10.078540 8.681125 12.253962 10.876788 2.668684 1.104787 12.898012 12.267057 15.088203 14.175829 4.640826 4.932715 3.833260 3.576802 6.017972 6.216027 10.409908 12.902218 10.543017 3.141222 2.385929 3.646322 1.787199 0.000000 7.007237 13.353770 11.958570 2.182287 9.404666 7.797381 4.291046 2.799348 5.264583 10.069738 9.146517 8.015533 11.457130 9.798202 2.791204 1.120436 11.962887 11.203514 14.257369 12.932422 4.708951 4.623873 2.720988 2.963649 5.411794 5.301207 9.931126 12.201776 9.354159 2.691093 3.073544 3.825975 1.800310 1.798866 0.000000 7.870905 2.129551 4.716390 12.895472 5.117079 6.383197 10.467233 11.548266 9.056540 4.164570 5.142574 6.315573 2.835198 5.106360 13.468971 13.897513 2.753956 4.077280 1.107587 5.081551 10.638777 10.733137 11.595012 11.389941 8.857071 9.010885 5.169460 2.361805 6.092654 13.630898 14.480674 12.919178 13.641799 14.856434 14.137406 0.000000 9.239371 2.047415 4.654041 14.163651 6.456588 7.471234 11.765399 12.766820 10.308470 5.335639 6.112894 7.587623 3.939408 5.742688 14.698932 15.121117 3.330438 4.453083 1.099974 4.508228 12.051555 11.991642 12.686716 12.622256 10.141086 10.107497 6.602358 3.646840 6.612877 14.753051 15.745739 14.182849 14.887288 16.120279 15.257200 1.804884 0.000000 7.956082 2.133901 4.819876 13.029306 5.179095 6.487967 10.572557 11.672594 9.178617 4.230288 5.238786 6.403447 2.864298 5.204323 13.433739 14.086919 2.797145 4.153244 1.108159 4.756789 10.880160 10.675732 11.585508 11.659422 9.171775 8.969481 5.209996 2.333055 6.202245 13.478675 14.472703 12.842655 13.959314 15.056385 14.234011 1.810861 1.804721 0.000000 9.540704 3.822828 2.058997 13.095039 7.454372 6.838219 11.183317 11.614626 9.679667 6.077120 5.612530 7.777873 5.482157 4.301074 13.749451 13.656673 4.108812 3.335941 5.141458 1.100958 11.794549 11.551644 11.199910 11.323823 9.383445 9.093754 8.211719 6.230882 4.273784 13.523227 14.838560 13.583427 13.365961 14.755219 13.461509 5.867886 5.154792 5.669934 0.000000 8.398388 3.567324 2.133507 12.049804 6.384071 5.819242 10.076139 10.580008 8.606386 5.092478 4.652674 6.687248 4.640203 3.516845 12.554838 12.713609 3.480825 2.743930 4.873124 1.108004 10.762867 10.309662 10.100143 10.440532 8.491658 7.929212 7.133428 5.421916 3.622567 12.273890 13.656710 12.327297 12.551557 13.801726 12.493711 5.684304 5.156867 5.077854 1.807176 0.000000 8.918466 2.308476 2.136451 13.051643 6.520722 6.452541 10.918285 11.577192 9.403445 5.140649 5.092543 7.131313 4.248870 4.062252 13.611929 13.791599 2.917574 2.782483 3.495033 1.103199 11.469786 11.188604 11.236679 11.391355 9.216429 8.889991 7.125159 4.799762 4.480721 13.447315 14.707494 13.303243 13.568017 14.867601 13.689534 4.364427 3.535460 3.915890 1.809601 1.812595 0.000000 C14H21N3O2S 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 0 274.2336999999998 AuxInfo=1/0/N:15,16,19,20,7,8,9,13,14,10,11,17,18,12,5,6,4,2,3,1/E:(1,2)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:41SOONNN2CCCC3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s1s7;s5;s6s10;s1s5s6;s10;s11;s4;s4;s2s13;s3s14s17;s2;s3;s7;s7;s8;s8;s9;s9;s5;s13;s14;s15;s15;s15;s16;s16;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8290156 0.0870492 0.0800332 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= 13861 NPrTT= 69117 LenC2= 10514 LenP2D= 32274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.91D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 226 226 227 227 227 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1257.25770788896 -1257.24436457150 0.013343317457 -1257.49034952942 -0.245984957915 -1257.53199959053 -0.041650061108 -1257.59529183116 -0.063292240630 -1257.59824887608 -0.002957044922 -1257.59848840660 -0.000239530517 -1257.59853754997 -0.000049143369 -1257.59854444026 -0.000006890295 -1257.59869123324 -0.000146792976 -1257.59869115803 0.000000075208 -1257.59869144727 -0.000000289238 -1257.59869162359 -0.000000176324 -1257.59869164597 -0.000000022379 -1257.59869164680 -0.000000000834 -1257.59869164689 -0.000000000084 -1257.59869164692 -0.000000000032 -1257.59869165 17 1.252403088829e+03 -6.107273822830e+03 2.018438625511e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129737. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 5.73D+02 1.71D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 2.02D+02 2.54D+00. 123 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 8.03D-01 7.25D-02. 123 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 4.02D-04 1.52D-03. 79 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 5.29D-08 2.68D-05. 10 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 6.45D-12 2.74D-07. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.49D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 583 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.556 -12.656 194.111 -1.622 -2.577 115.693 507.245 -40.504 387.024 0.059 -12.370 186.859 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2750.400S 2017-05-18T05:54:38.000+02:00 -88.09731 -18.79552 -18.76511 -14.05381 -13.98852 -13.98551 -9.98371 -9.96531 -9.95536 -9.95100 -9.94572 -9.92766 -9.92615 -9.92418 -9.92087 -9.91368 -9.90853 -9.90805 -9.90052 -9.89810 -7.69877 -5.72223 -5.71680 -5.70790 -0.97265 -0.93685 -0.93552 -0.83407 -0.80659 -0.77075 -0.74037 -0.69732 -0.67939 -0.67076 -0.63617 -0.63418 -0.61961 -0.59999 -0.56729 -0.55417 -0.53593 -0.52925 -0.51533 -0.49619 -0.46325 -0.45374 -0.43273 -0.43140 -0.42191 -0.41795 -0.40816 -0.40098 -0.40017 -0.39382 -0.39216 -0.38501 -0.38133 -0.37564 -0.36355 -0.35079 -0.34546 -0.34021 -0.33497 -0.32479 -0.32259 -0.31525 -0.30841 -0.29526 -0.29334 -0.28764 -0.28029 -0.26832 -0.26506 -0.22245 -0.22006 -0.21403 -0.18982 -0.16909 -0.15944 -0.04005 -0.01213 -0.01009 0.01576 0.02519 0.03336 0.05935 0.06731 0.07369 0.08262 0.09858 0.10156 0.10442 0.11214 0.11986 0.12334 0.13501 0.13840 0.14763 0.14798 0.15173 0.15219 0.16254 0.16327 0.16837 0.17168 0.17720 0.18283 0.18677 0.18832 0.19075 0.19246 0.19575 0.20309 0.21176 0.21478 0.22208 0.22673 0.23491 0.24078 0.24533 0.24807 0.25392 0.25507 0.26531 0.27010 0.27722 0.29124 0.29533 0.29851 0.30448 0.30835 0.31881 0.32104 0.32310 0.32831 0.33742 0.34166 0.34857 0.35082 0.35859 0.36912 0.37367 0.37628 0.39130 0.39644 0.40143 0.40408 0.41425 0.41717 0.42637 0.43032 0.44272 0.44371 0.45098 0.45323 0.46292 0.47547 0.48593 0.49900 0.52186 0.52726 0.55170 0.58958 0.59160 0.59759 0.60527 0.60902 0.61352 0.64717 0.65352 0.65956 0.66601 0.67310 0.69811 0.74053 0.77261 0.78534 0.79009 0.80381 0.80957 0.82832 0.83498 0.84578 0.85991 0.86683 0.87173 0.90617 0.91240 0.91868 0.93464 0.94744 0.98422 0.98753 0.99547 1.00950 1.01706 1.01837 1.03081 1.03255 1.04124 1.05543 1.06653 1.07282 1.07923 1.10005 1.10680 1.12014 1.13170 1.13743 1.15132 1.15672 1.16994 1.17937 1.20234 1.21454 1.23882 1.25658 1.27416 1.31575 1.38337 1.39584 1.43569 1.51164 1.53835 1.75018 1.81280 5.12391 5.13735 5.26548 7.47467 22.30802 22.46383 22.49883 22.51129 22.53416 22.54731 22.55558 22.59529 22.60366 22.61572 22.65767 22.66555 22.71319 22.78777 31.48979 31.53059 31.57919 41.56019 41.57438 191.74050 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 S O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.212482 -0.271973 -0.289214 -0.083109 -0.418763 -0.018717 -0.370529 -0.330298 -0.635690 0.319806 -0.001766 -0.190106 -0.486915 -0.480275 -0.622749 -0.614776 0.240039 0.225367 -0.535055 -0.523057 0.230421 0.218035 0.176028 0.210118 0.280379 0.285671 0.309461 0.246212 0.269295 0.185799 0.221126 0.232328 0.226490 0.222069 0.187386 0.224506 0.245653 0.216814 0.228045 0.209064 0.250394 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 S O O N N N C C C C C C C C C C C C C C 0.212482 -0.271973 -0.289214 -0.083109 -0.109301 -0.018717 0.077927 0.055849 -0.069640 0.319806 -0.001766 -0.190106 -0.240702 -0.210979 0.016504 0.021170 0.240039 0.225367 0.151917 0.164447 0.00000 -2.59994692e-01 -1.21496936e+00 8.02371185e-01 3.37556121e+02 -1.26560021e+01 1.94110857e+02 -1.62204433e+00 -2.57712008e+00 1.15692935e+02 -1.4548 -0.0019 0.0007 0.0010 4.1150 4.9397 14.6764 18.8823 32.9653 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5209 18.8017 32.9539 53.3249 65.5851 79.6246 81.3390 101.4920 114.7475 120.7739 125.6639 145.5577 164.4693 199.1774 216.3989 226.6423 230.4708 250.1064 258.9636 271.4336 309.1413 330.7456 333.3016 350.5051 356.1844 404.1760 431.8802 439.3803 449.9175 483.5009 488.8111 539.7775 551.0511 621.0712 645.3147 687.9779 702.9696 719.3870 749.1858 755.2655 756.5087 816.5876 821.5939 843.8438 849.4055 888.8145 929.8794 942.3993 984.4409 1018.5643 1032.6709 1048.9993 1050.5598 1070.1929 1092.3955 1102.5179 1109.9408 1112.4971 1120.5605 1149.5608 1150.8061 1153.2944 1159.5712 1162.8395 1199.8501 1213.1397 1226.4107 1248.0647 1264.6211 1269.6094 1301.7779 1304.5655 1321.6555 1328.7607 1374.2753 1383.1724 1410.6970 1420.0752 1424.4547 1437.1830 1443.0478 1449.2076 1455.5814 1461.6964 1463.9620 1465.5480 1470.1707 1474.5393 1475.4181 1477.2476 1482.0892 1482.2005 1483.8100 1488.4924 1585.2806 1642.6149 2823.6637 2843.2319 2860.4795 2955.4310 2966.8834 2997.0772 3010.5137 3019.5030 3031.5109 3042.4343 3042.5273 3059.8856 3071.5468 3078.4238 3088.6295 3118.7664 3119.9360 3122.8184 3162.5768 3182.2966 3599.8203 5.0353 2.5080 5.1131 3.1957 3.2270 2.3215 3.0148 3.4161 3.4137 3.8529 2.3138 3.6351 1.3763 3.6832 2.6354 1.2217 1.8301 1.5178 1.8973 2.8497 4.6634 3.4058 3.4682 3.7380 5.3053 5.1555 2.5539 4.1673 3.8061 3.9970 3.8236 9.1200 1.2653 4.9628 6.1441 6.6708 6.6296 5.9633 2.3220 1.2598 4.0060 1.9662 4.4606 1.2433 4.1713 1.5534 10.2862 6.2745 5.3214 2.5681 1.5180 1.4521 3.5082 2.2511 1.3196 4.2255 1.2698 1.2581 1.2573 1.5575 1.5842 1.7780 1.7526 2.0544 5.9742 1.8359 1.3570 1.4054 2.2408 1.2303 1.1656 7.8355 1.4884 3.3816 1.3802 3.7195 3.9893 1.1426 1.3931 1.3410 1.1580 1.0926 1.0820 1.0544 1.0655 1.0520 2.2404 1.6640 1.0700 1.0560 1.0914 1.0922 1.7738 1.0703 9.0204 7.7468 1.0700 1.0575 1.0577 1.0331 1.0342 1.0616 1.0841 1.0721 1.0719 1.0572 1.1037 1.1036 1.0983 1.1010 1.1000 1.1034 1.1087 1.0992 1.0913 1.0929 1.0813 0.0006 0.0005 0.0033 0.0054 0.0082 0.0087 0.0118 0.0207 0.0265 0.0331 0.0215 0.0454 0.0219 0.0861 0.0727 0.0370 0.0573 0.0559 0.0750 0.1237 0.2626 0.2195 0.2270 0.2706 0.3966 0.4962 0.2807 0.4740 0.4539 0.5505 0.5383 1.5656 0.2264 1.1279 1.5075 1.8603 1.9302 1.8183 0.7679 0.4234 1.3508 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