Gaussian 09 GINC-KIMIK2062 CBGUSER 000146049 EM64L-G09RevD.01 20-Jul-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 214.22149999999988 0 1 AuxInfo=1/0/N:16,14,15,12,13,5,10,6,7,8,9,11,3,4,2,1/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,12.3/rA:35SNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2s3;s2s4;s1s3;s1s4;s2;s10;s11;s11;s12;s13;s14s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1467.inp" -scrdir="/scratch/" chk=000146049.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146049 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 32 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 31.9720718 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 8 9 6 7 10 5 6 8 17 5 7 9 18 19 20 21 22 23 24 25 26 27 28 11 29 30 12 13 14 31 15 32 16 33 16 34 35 1.8223 1.8223 1.4686 1.4688 1.4608 1.5283 1.5445 1.5376 1.0982 1.5284 1.5446 1.5375 1.0981 1.0967 1.0976 1.0986 1.0938 1.0973 1.0988 1.0954 1.096 1.0961 1.0953 1.5056 1.099 1.0985 1.3878 1.388 1.395 1.0863 1.3948 1.0864 1.3949 1.086 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 7 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 19 2 2 2 3 3 21 2 2 2 4 4 23 1 1 1 3 3 25 1 1 1 4 4 27 2 2 2 11 11 29 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 7 10 10 6 8 17 8 17 17 7 9 18 9 18 18 4 19 20 19 20 20 3 21 22 21 22 22 4 23 24 23 24 24 3 25 26 25 26 26 4 27 28 27 28 28 11 29 30 29 30 30 12 13 13 14 31 31 15 32 32 16 33 33 16 34 34 15 35 35 99.9909 112.0425 111.0715 111.0661 109.5213 110.7787 108.0007 113.8784 107.4087 107.0088 109.5198 110.7796 108.0347 113.8839 107.3606 107.0186 109.5086 110.784 109.5851 110.7739 109.583 106.5569 113.2636 110.3576 111.4508 108.4642 105.1802 107.8539 113.2573 109.5652 109.9274 108.5324 108.4888 106.8581 115.9406 107.5514 107.1369 109.7974 109.4032 106.5862 115.9376 107.1522 107.5475 109.4185 109.7434 106.6216 111.8696 111.3638 109.8968 109.6304 108.3007 105.5426 119.4975 119.5017 121.0008 119.495 121.3934 119.1054 119.5043 121.1061 119.3894 120.0081 120.0053 119.9864 119.9998 120.0053 119.9949 119.9921 120.0074 120.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 6 6 6 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 5 6 6 6 17 17 17 7 7 7 9 9 9 18 18 18 5 5 5 9 9 9 18 18 18 5 5 5 7 7 7 18 18 18 2 2 29 29 30 30 10 10 13 13 10 10 12 12 11 11 31 31 11 11 32 32 12 12 33 33 13 13 34 34 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 15 15 15 15 8 8 8 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 25 26 4 27 28 3 21 22 3 21 22 4 23 24 4 23 24 11 29 30 11 29 30 4 19 20 4 19 20 4 19 20 2 21 22 2 21 22 2 21 22 1 25 26 1 25 26 1 25 26 3 19 20 3 19 20 3 19 20 2 23 24 2 23 24 2 23 24 1 27 28 1 27 28 1 27 28 12 13 12 13 12 13 14 31 14 31 15 32 15 32 16 33 16 33 16 34 16 34 15 35 15 35 14 35 14 35 -41.7725 -165.0635 80.6796 41.7754 -80.7063 164.9903 53.1555 -68.663 171.5255 178.0162 56.1976 -63.6139 -53.1542 -174.4795 68.3771 -178.0178 60.6569 -56.4866 59.999 -63.0749 -179.6626 -174.5923 62.3338 -54.2539 57.471 179.9467 -62.7591 -68.9623 53.5134 170.8075 174.1487 -63.3756 53.9186 -55.6954 67.1767 -177.6403 68.9557 -168.1723 -52.9893 -172.7462 -49.8741 65.3089 58.2417 -179.6499 -63.0058 -65.7333 56.3751 173.0191 175.7396 -62.1521 54.492 -57.4723 -179.954 62.7591 68.9678 -53.514 -170.8008 -174.1109 63.4073 -53.8795 55.6917 177.5964 -66.6437 -68.9634 52.9413 168.7012 172.7552 -65.3401 50.4198 -58.2466 63.0309 179.6955 65.7313 -172.9912 -56.3265 -175.7915 -54.514 62.1507 -90.0178 89.9991 34.0328 -145.9503 148.7167 -31.2663 -179.9906 -0.9076 -0.0078 179.0752 179.996 -0.1681 0.0132 179.8491 -0.0076 179.8072 -179.1117 0.7032 -0.0032 179.954 -179.842 0.1152 0.0175 179.9668 -179.7974 0.1519 -0.012 -179.9613 -179.9693 0.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 9591 NPrTT= 47363 LenC2= 8911 LenP2D= 29253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 9.77D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00426 0.00570 0.00894 0.01188 0.01229 0.01280 0.01726 0.01916 0.02155 0.02157 0.02159 0.02163 0.02181 0.02206 0.02258 0.02738 0.03073 0.03546 0.03762 0.04353 0.04584 0.04650 0.04761 0.04936 0.05005 0.05114 0.05435 0.05655 0.05734 0.06029 0.06132 0.06431 0.06766 0.06857 0.07863 0.08781 0.08998 0.09088 0.09465 0.09753 0.10270 0.11296 0.11496 0.11682 0.11893 0.13918 0.15088 0.15765 0.15930 0.15997 0.16001 0.16013 0.16227 0.17932 0.18717 0.20007 0.20829 0.22018 0.22047 0.23305 0.24041 0.25337 0.26490 0.27563 0.27950 0.27984 0.28108 0.29663 0.31289 0.32217 0.33612 0.33824 0.33873 0.33891 0.33906 0.33946 0.33986 0.34008 0.34066 0.34125 0.34154 0.34199 0.34219 0.34406 0.34880 0.35262 0.35269 0.35276 0.35296 0.35415 0.36293 0.42189 0.42573 0.44696 0.46519 0.46670 0.47612 0.49507 RFO step: Lambda=-2.84153513D-07. 1 2 0.00121028 0.00000092 0.00000067 0.00000055 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 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 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 3.58773 3.58646 2.78861 2.78621 2.78512 2.92716 2.92657 2.91989 2.09942 2.92769 2.92748 2.92010 2.09951 2.09339 2.09378 2.12719 2.08933 2.09298 2.12773 2.08677 2.08879 2.08899 2.08706 2.88797 2.12153 2.09678 2.67657 2.68026 2.67287 2.07473 2.66941 2.07387 2.67198 2.07164 2.67518 2.07193 2.07148 1.74863 1.98355 1.98037 1.98476 1.90738 1.94418 1.89350 2.01032 1.85733 1.84498 1.90536 1.94354 1.89379 2.01179 1.85781 1.84552 1.91665 1.92975 1.90726 1.92822 1.90776 1.87354 1.96571 1.93815 1.89060 1.87969 1.92126 1.86603 1.96451 1.89055 1.95073 1.91687 1.87184 1.86691 2.02120 1.81689 1.87874 1.93894 1.90810 1.89458 2.02364 1.87764 1.81801 1.90625 1.94013 1.89258 1.97626 1.96150 1.86913 1.90330 1.89578 1.85241 2.10455 2.09910 2.07867 2.10578 2.08720 2.09021 2.09951 2.06507 2.11851 2.09484 2.09298 2.09535 2.10110 2.08959 2.09250 2.08644 2.09752 2.09922 -0.65808 -2.79177 1.48262 0.65714 -1.48197 2.79464 0.93254 -1.17728 3.06177 -3.04723 1.12613 -0.91799 -0.93606 -3.05895 1.17181 3.04584 0.92295 -1.12947 1.21251 -0.95383 -2.98145 -2.76785 1.34900 -0.67862 1.00417 3.13639 -1.08830 -1.23695 0.89527 2.95376 3.02248 -1.12848 0.93000 -0.95941 1.18353 -3.07122 1.24438 -2.89587 -0.86743 -3.00073 -0.85779 1.17065 0.98663 3.05417 -1.13849 -1.19819 0.86935 2.95988 3.03993 -1.17571 0.91482 -1.00704 -3.14017 1.08513 1.23396 -0.89917 -2.95705 -3.02500 1.12505 -0.93283 0.96622 3.07408 -1.18631 -1.23616 0.87170 2.89450 3.00712 -1.16820 0.85459 -0.98311 1.14085 -3.05474 1.19960 -2.95963 -0.87204 -3.03675 -0.91280 1.17480 -2.57267 0.61416 -0.37491 2.81191 1.63661 -1.45976 -3.08744 0.05535 0.00945 -3.13095 3.09166 -0.06472 -0.00537 3.12143 -0.00606 3.14100 3.13433 -0.00179 -0.00208 3.14090 -3.12842 0.01455 -0.00148 -3.13861 3.13464 -0.00249 0.00553 -3.14053 -3.13745 -0.00032 0.00006 0.00008 -0.00004 -0.00003 0.00011 -0.00001 -0.00004 0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00005 -0.00003 -0.00002 -0.00002 -0.00003 -0.00010 -0.00006 -0.00003 -0.00002 0.00003 -0.00005 0.00000 -0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00005 0.00004 -0.00006 0.00001 -0.00001 -0.00002 0.00000 0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00005 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00004 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00009 0.00004 -0.00001 0.00002 0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00002 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 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0.00004 -0.00277 -0.00198 -0.00255 -0.00177 -0.00242 -0.00163 0.00091 0.00069 0.00014 -0.00009 -0.00093 -0.00041 -0.00015 0.00036 0.00001 0.00009 0.00024 0.00032 0.00001 0.00057 -0.00052 0.00004 -0.00015 0.00002 -0.00023 -0.00006 0.00014 -0.00004 -0.00042 -0.00060 0.00039 0.00049 -0.00002 -0.00006 0.00041 -0.00008 -0.00028 0.00009 0.00005 -0.00003 -0.00015 0.00000 0.00000 -0.00005 -0.00002 -0.00001 0.00004 0.00001 -0.00010 -0.00008 -0.00006 -0.00006 -0.00010 -0.00037 -0.00014 -0.00009 0.00001 0.00008 -0.00014 0.00003 -0.00004 0.00009 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00031 0.00058 -0.00047 -0.00009 -0.00006 -0.00014 -0.00023 0.00033 0.00024 -0.00016 -0.00004 -0.00009 -0.00026 0.00043 0.00010 -0.00016 0.00011 -0.00007 -0.00001 -0.00003 -0.00009 0.00009 0.00005 0.00001 -0.00026 0.00008 0.00033 -0.00021 0.00001 -0.00014 0.00004 0.00024 -0.00006 -0.00009 0.00003 -0.00015 -0.00023 0.00019 -0.00002 0.00018 -0.00012 -0.00032 -0.00019 0.00013 0.00025 0.00024 -0.00044 0.00003 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0.00031 0.00007 0.00046 0.00012 0.00052 -0.00017 0.00004 -0.00024 -0.00002 0.00014 -0.00008 -0.00026 -0.00047 3.58812 3.58694 2.78859 2.78615 2.78553 2.92708 2.92628 2.91998 2.09947 2.92767 2.92733 2.92010 2.09951 2.09334 2.09376 2.12718 2.08937 2.09299 2.12763 2.08669 2.08872 2.08892 2.08696 2.88760 2.12139 2.09668 2.67658 2.68034 2.67273 2.07476 2.66937 2.07396 2.67199 2.07162 2.67515 2.07192 2.07146 1.74832 1.98413 1.97990 1.98467 1.90732 1.94404 1.89327 2.01065 1.85756 1.84483 1.90532 1.94345 1.89353 2.01221 1.85790 1.84536 1.91676 1.92967 1.90724 1.92819 1.90767 1.87363 1.96575 1.93816 1.89034 1.87977 1.92159 1.86582 1.96452 1.89041 1.95078 1.91711 1.87178 1.86682 2.02124 1.81674 1.87851 1.93914 1.90807 1.89476 2.02352 1.87732 1.81783 1.90638 1.94039 1.89282 1.97582 1.96152 1.86893 1.90347 1.89607 1.85260 2.10453 2.09916 2.07862 2.10582 2.08699 2.09037 2.09949 2.06501 2.11859 2.09486 2.09295 2.09536 2.10114 2.08952 2.09253 2.08640 2.09750 2.09927 -0.65860 -2.79244 1.48192 0.65773 -1.48121 2.79534 0.93174 -1.17822 3.06124 -3.04806 1.12517 -0.91856 -0.93520 -3.05831 1.17263 3.04691 0.92381 -1.12844 1.21181 -0.95443 -2.98217 -2.76825 1.34869 -0.67905 1.00447 3.13668 -1.08796 -1.23693 0.89528 2.95383 3.02290 -1.12807 0.93047 -0.95898 1.18405 -3.07072 1.24483 -2.89533 -0.86691 -3.00013 -0.85710 1.17131 0.98687 3.05438 -1.13795 -1.19802 0.86949 2.96034 3.03974 -1.17594 0.91491 -1.00731 -3.14041 1.08486 1.23414 -0.89895 -2.95687 -3.02522 1.12487 -0.93305 0.96572 3.07358 -1.18683 -1.23683 0.87103 2.89381 3.00634 -1.16898 0.85380 -0.98357 1.13997 -3.05507 1.19934 -2.96029 -0.87216 -3.03676 -0.91321 1.17493 -2.57447 0.61260 -0.37687 2.81020 1.63513 -1.46098 -3.08699 0.05556 0.00965 -3.13098 3.09118 -0.06526 -0.00561 3.12114 -0.00606 3.14106 3.13457 -0.00149 -0.00201 3.14136 -3.12830 0.01507 -0.00166 -3.13857 3.13440 -0.00252 0.00567 -3.14060 -3.13771 -0.00080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000023 0.006096 0.001210 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.940431e-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 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 8 9 6 7 10 5 6 8 17 5 7 9 18 19 20 21 22 23 24 25 26 27 28 11 29 30 12 13 14 31 15 32 16 33 16 34 35 1.8985 1.8979 1.4757 1.4744 1.4738 1.549 1.5487 1.5451 1.111 1.5493 1.5492 1.5453 1.111 1.1078 1.108 1.1257 1.1056 1.1076 1.1259 1.1043 1.1053 1.1054 1.1044 1.5282 1.1227 1.1096 1.4164 1.4183 1.4144 1.0979 1.4126 1.0974 1.414 1.0963 1.4156 1.0964 1.0962 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 8 6 6 7 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 19 2 2 2 3 3 21 2 2 2 4 4 23 1 1 1 3 3 25 1 1 1 4 4 27 2 2 2 11 11 29 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 7 10 10 6 8 17 8 17 17 7 9 18 9 18 18 4 19 20 19 20 20 3 21 22 21 22 22 4 23 24 23 24 24 3 25 26 25 26 26 4 27 28 27 28 28 11 29 30 29 30 30 12 13 13 14 31 31 15 32 32 16 33 33 16 34 34 15 35 35 100.1891 113.6491 113.467 113.7183 109.2848 111.3932 108.4893 115.183 106.4169 105.7098 109.1693 111.3568 108.5063 115.267 106.4444 105.7405 109.816 110.5663 109.2778 110.4787 109.3064 107.3462 112.6267 111.0476 108.3234 107.6985 110.0801 106.9155 112.5584 108.3204 111.7687 109.8287 107.2485 106.9663 115.8065 104.1001 107.6439 111.0933 109.3258 108.5517 115.9461 107.5809 104.1644 109.2203 111.1615 108.4366 113.2313 112.3856 107.0933 109.051 108.6201 106.135 120.5817 120.2694 119.0991 120.6521 119.5877 119.7601 120.293 118.3195 121.3819 120.0254 119.919 120.0548 120.3841 119.7246 119.8912 119.544 120.1793 120.2763 -DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 9 9 9 8 8 8 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 6 6 6 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 5 6 6 6 17 17 17 7 7 7 9 9 9 18 18 18 5 5 5 9 9 9 18 18 18 5 5 5 7 7 7 18 18 18 2 2 29 29 30 30 10 10 13 13 10 10 12 12 11 11 31 31 11 11 32 32 12 12 33 33 13 13 34 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 15 15 15 8 8 8 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 25 26 4 27 28 3 21 22 3 21 22 4 23 24 4 23 24 11 29 30 11 29 30 4 19 20 4 19 20 4 19 20 2 21 22 2 21 22 2 21 22 1 25 26 1 25 26 1 25 26 3 19 20 3 19 20 3 19 20 2 23 24 2 23 24 2 23 24 1 27 28 1 27 28 1 27 28 12 13 12 13 12 13 14 31 14 31 15 32 15 32 16 33 16 33 16 34 16 34 15 35 15 35 14 35 14 -37.7049 -159.9565 84.948 37.6513 -84.9106 160.1209 53.4304 -67.4535 175.4267 -174.5935 64.5227 -52.5972 -53.6322 -175.265 67.14 174.5139 52.8812 -64.7139 69.4715 -54.6504 -170.8243 -158.5861 77.292 -38.882 57.5348 179.7021 -62.3553 -70.872 51.2953 169.2379 173.1753 -64.6574 53.2852 -54.97 67.8111 -175.9677 71.2979 -165.921 -49.6999 -171.929 -49.1479 67.0733 56.5297 174.9909 -65.2305 -68.6514 49.8098 169.5884 174.1754 -67.3634 52.4152 -57.6994 -179.9188 62.1733 70.7007 -51.5187 -169.4267 -173.3198 64.4609 -53.4471 55.3603 176.1319 -67.9705 -70.8268 49.9448 165.8424 172.2955 -66.9329 48.9647 -56.3278 65.3656 -175.0239 68.7322 -169.5744 -49.964 -173.9928 -52.2994 67.311 -147.4029 35.1885 -21.4807 161.1106 93.7708 -83.6378 -176.8972 3.1712 0.5414 -179.3901 177.1389 -3.7083 -0.3079 178.8448 -0.3474 179.9658 179.5841 -0.1028 -0.1191 179.9601 -179.2455 0.8338 -0.0849 -179.8293 179.6016 -0.1429 0.3168 -179.939 -179.7626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.22149999999988 AuxInfo=1/0/N:16,14,15,12,13,5,10,6,7,8,9,11,3,4,2,1/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,12.3/rA:35SNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2s3;s2s4;s1s3;s1s4;s2;s10;s11;s11;s12;s13;s14s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.126440 0.000000 2.852457 2.516801 0.000000 2.852348 2.516878 2.496325 0.000000 3.246374 2.940958 1.528266 1.528391 0.000000 3.396944 1.468630 1.544535 2.909665 2.509725 0.000000 3.396926 1.468789 2.909718 1.544580 2.509840 2.435839 0.000000 1.822312 3.159261 1.537618 3.055006 2.523322 2.583131 3.670546 0.000000 1.822304 3.159415 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0.81397 0.75316 0.52092 0.87906 0.83719 0.92464 0.11280 0.23149 0.15477 1.17435 0.81399 0.75457 0.53140 0.87628 0.82503 0.93402 0.12833 0.15671 0.21497 1.17437 0.81410 0.75449 0.50860 0.87306 0.82494 0.92896 0.09764 0.13788 0.14330 1.17438 0.81410 0.75572 0.50909 0.87394 0.82856 0.92299 0.09379 0.19757 0.06986 1.17438 0.81413 0.75519 0.51765 0.88474 0.83134 0.91001 0.18036 0.18856 -0.01049 0.52067 0.27059 0.52067 0.26987 0.51920 0.26206 0.51944 0.26367 0.52141 0.30292 0.52077 0.23764 0.52070 0.26529 0.52135 0.29964 0.51431 0.22168 0.51638 0.22269 0.51622 0.22209 0.51485 0.22578 0.52032 0.28947 0.51954 0.26446 0.52180 0.23088 0.51991 0.23505 0.52154 0.24902 0.52099 0.24933 0.52083 0.24782 -0.9025 1.8619 1.6693 2.6586 -97.7301 -106.3605 -98.0940 -7.7655 -1.0907 -3.8071 2.9981 -5.6323 2.6342 -7.7655 -1.0907 -3.8071 57.2947 44.7858 12.2242 30.7406 -2.0142 11.9394 30.7476 16.0031 14.4202 14.9105 -4123.0151 -965.8482 -757.3902 -211.2339 -9.1931 -109.6751 -56.7139 -38.3715 -35.6899 -886.7488 -795.8202 -292.4177 -20.7195 -45.6437 -39.4892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.22149999999988 AuxInfo=1/0/N:16,14,15,12,13,5,10,6,7,8,9,11,3,4,2,1/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,12.3/rA:35SNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2s3;s2s4;s1s3;s1s4;s2;s10;s11;s11;s12;s13;s14s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.248838 0.000000 2.923359 2.516828 0.000000 2.925059 2.515193 2.535085 0.000000 3.302481 2.934782 1.548987 1.549269 0.000000 3.510851 1.475666 1.548672 2.942698 2.526315 0.000000 3.516122 1.474399 2.942455 1.549156 2.525132 2.469202 0.000000 1.898543 3.206780 1.545139 3.126974 2.555949 2.611946 3.746427 0.000000 1.897871 3.202169 3.124559 1.545251 2.555722 3.741601 2.613664 2.912246 0.000000 4.444704 1.473822 3.845254 3.846326 4.339521 2.466150 2.468632 4.506286 4.504228 0.000000 4.721957 2.506902 4.449620 4.979553 5.327479 3.093471 3.801467 4.764654 5.329904 1.528247 0.000000 6.098348 3.756810 5.565744 6.267317 6.504736 4.114939 5.003041 5.977904 6.725485 2.558163 1.416379 0.000000 4.008797 2.932745 4.454751 5.099884 5.467744 3.453601 4.237781 4.289291 5.044249 2.555857 1.418335 2.443715 0.000000 6.774235 4.921411 6.497087 7.407947 7.595691 5.162725 6.245936 6.672876 7.683166 3.860827 2.459561 1.414423 2.827365 0.000000 4.971803 4.320200 5.568674 6.445979 6.723694 4.646623 5.647583 5.207922 6.260230 3.855209 2.455267 2.819757 1.412591 2.444852 0.000000 6.299671 5.151944 6.502259 7.488309 7.694596 5.388095 6.519433 6.344934 7.487294 4.371344 2.844060 2.449758 2.454051 1.413952 1.415645 0.000000 3.852804 3.431040 1.110967 3.488849 2.173726 2.145963 3.905486 2.133376 4.136737 4.608050 5.104148 6.050014 5.163845 6.913690 6.146735 6.960071 0.000000 3.853847 3.430206 3.489102 1.111012 2.174228 3.907646 2.146785 4.138166 2.133920 4.611128 5.879690 7.124063 6.096191 8.329193 7.465184 8.481465 4.314906 0.000000 3.510985 3.960135 2.198204 2.197335 1.107774 3.499323 3.497952 2.745572 2.745412 5.399673 6.313605 7.519969 6.304771 8.548230 7.496186 8.541634 2.548832 2.546746 0.000000 4.365684 3.289763 2.181792 2.182410 1.107980 2.774639 2.771852 3.501776 3.502187 4.507131 5.633428 6.668080 6.021211 7.849672 7.303055 8.131853 2.454822 2.456841 1.785122 0.000000 4.561211 2.153566 2.173807 3.405440 2.806275 1.125659 2.819101 3.536693 4.515393 2.791920 3.595680 4.348775 4.274353 5.496224 5.431901 5.963517 2.377407 4.166582 3.806153 2.590630 0.000000 3.787580 2.103767 2.190099 3.927942 3.492529 1.105623 3.403287 2.800230 4.476162 2.648467 2.684541 3.556455 2.900590 4.398577 3.880361 4.537701 2.525769 4.948136 4.353401 3.800094 1.792693 0.000000 3.794274 2.104074 3.929364 2.188740 3.491651 3.405168 1.107557 4.482919 2.800652 2.654786 3.938834 5.140890 4.320521 6.353495 5.707077 6.595008 4.948121 2.523040 4.351503 3.798030 3.818987 4.197400 0.000000 4.564651 2.161698 3.404812 2.168421 2.799589 2.827047 1.125947 4.518511 3.533815 2.807667 4.288174 5.285379 4.998327 6.628215 6.397935 7.106471 4.163226 2.369883 3.797246 2.581672 2.714399 3.825959 1.795061 0.000000 2.417720 3.517036 2.198861 4.067870 3.519945 2.816023 4.399810 1.104271 3.829035 4.574829 4.478088 5.571049 3.840313 6.068468 4.524648 5.618899 2.527795 5.130275 3.795149 4.353272 3.774381 2.551640 5.092161 5.177067 0.000000 2.469486 4.219317 2.177074 3.623055 2.835116 3.540065 4.551444 1.105338 3.294465 5.570365 5.866552 7.059813 5.359514 7.723143 6.201037 7.347952 2.400580 4.475205 2.578498 3.771593 4.317652 3.770571 5.302650 5.252713 1.793843 0.000000 2.468062 4.215161 3.620651 2.175888 2.834337 4.547290 3.540565 3.293251 1.105444 5.568439 6.394788 7.786023 6.059867 8.724217 7.221559 8.481125 4.474271 2.398845 2.577537 3.771696 5.252318 5.297052 3.769258 4.311493 4.298055 3.305906 0.000000 2.418162 3.513457 4.066728 2.199939 3.520586 4.396403 2.820298 3.830379 1.104426 4.574935 5.397536 6.792246 5.094006 7.737299 6.295871 7.527571 5.129691 2.529073 3.794937 4.354775 5.173160 5.085934 2.554154 3.775052 4.617424 4.299781 1.792759 0.000000 5.366667 2.166288 4.213629 4.337618 4.635784 2.734798 2.916407 5.155297 5.269522 1.122665 2.171626 2.654162 3.449144 4.060520 4.615808 4.865171 4.792754 4.979421 5.738957 4.534836 2.589917 2.958689 3.243148 2.813676 5.237992 6.170299 6.278904 5.418313 0.000000 4.725857 2.089166 4.604964 4.002043 4.837395 3.389996 2.538623 5.166522 4.549830 1.109566 2.156275 3.088269 3.011228 4.331565 4.274357 4.813843 5.478202 4.603566 5.865340 5.030234 3.724538 3.689803 2.246513 2.899528 5.335751 6.209008 5.634674 4.359120 1.784338 0.000000 6.808424 4.080484 5.936667 6.535397 6.743603 4.405030 5.165194 6.585576 7.204747 2.760396 2.178793 1.097901 3.439024 2.178899 3.917637 3.442816 6.356524 7.289728 7.808795 6.730340 4.366533 3.998427 5.326915 5.214749 6.278740 7.651699 8.260913 7.280444 2.408375 3.235642 0.000000 2.958739 2.589927 3.908805 4.350341 4.814726 3.215612 3.731189 3.527389 4.074515 2.733266 2.166301 3.429423 1.097442 3.924550 2.194159 3.456558 4.747674 5.361852 5.557137 5.516370 4.208184 2.886295 3.796764 4.659033 3.224318 4.570746 5.060734 4.124752 3.775289 3.084537 4.333232 0.000000 7.857518 5.877552 7.425548 8.386236 8.527497 6.051600 7.171923 7.676486 8.736591 4.735760 3.450103 2.179259 3.923614 1.096264 3.440260 2.180295 7.761292 9.279859 9.499192 8.699644 6.251608 5.277529 7.283695 7.451837 7.047245 8.712164 9.780331 8.792058 4.746698 5.177104 2.506180 5.020740 0.000000 4.911147 4.969335 5.938191 6.831811 7.110932 5.258807 6.230371 5.292893 6.409613 4.729820 3.446209 3.916165 2.175642 3.439032 1.096416 2.180185 6.517236 7.867543 7.763724 7.811033 6.154221 4.500310 6.262483 7.087867 4.540115 6.185144 7.286214 6.431231 5.578885 5.093547 5.014039 2.527794 4.347587 0.000000 7.120462 6.218368 7.433699 8.511509 8.683497 6.391445 7.591578 7.165124 8.427966 5.467419 3.940239 3.444148 3.447552 2.181560 2.184124 1.096179 7.835102 9.521120 9.488450 9.148735 6.971848 5.483368 7.654746 8.197420 6.350286 8.114836 9.391686 8.461007 5.941038 5.884861 4.349041 4.365786 2.514051 2.514712 0.000000 0.9368221 0.2953877 0.2646907 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= 204 204 204 204 204 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9591 NPrTT= 47363 LenC2= 8876 LenP2D= 29105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.01D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 204 204 204 204 204 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -996.469643705980 -996.548154233847 -0.078510527867 -996.745282466766 -0.197128232919 -996.751807894471 -0.006525427705 -996.757804906272 -0.005997011801 -996.758223752799 -0.000418846527 -996.758258873043 -0.000035120244 -996.758264676388 -0.000005803345 -996.758362857427 -0.000098181039 -996.758363264474 -0.000000407047 -996.758363229528 0.000000034946 -996.758363335184 -0.000000105657 -996.758363342002 -0.000000006818 -996.758363342212 -0.000000000210 -996.758363342246 -0.000000000034 -996.758363342226 0.000000000020 -996.758363342 16 9.935035077041e+02 -4.829297755944e+03 1.592937267908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.55056102e-01 7.32539578e-01 6.56771442e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 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 0.017905531 -0.019911967 -0.025092135 -0.003836880 -0.005796014 -0.000383618 -0.000618087 0.002916965 -0.004071114 0.003972218 -0.000300683 -0.001856084 -0.002257823 0.002105085 0.003203963 -0.011152193 -0.016284970 0.000017468 -0.006082768 -0.008177979 -0.004190300 -0.000869422 -0.000937858 0.019571528 -0.014388974 0.013249780 -0.001217777 0.006304499 -0.001851566 -0.009496024 -0.020098457 0.017711271 -0.005393679 0.009192606 0.001233624 0.012550459 0.004382290 -0.007334039 -0.011093965 0.005607219 -0.000330640 0.011780283 0.004768313 -0.007196639 -0.009443232 0.010819260 -0.007448341 0.002577540 0.002471553 -0.002289559 0.006982135 -0.004681798 0.005117209 -0.003660569 -0.006314638 -0.003806858 0.000863637 0.000591812 0.005970905 0.003779169 0.001091130 0.011739248 0.011454150 0.009370494 0.000423077 -0.002846804 0.003094267 0.000885540 -0.006638003 -0.002742008 0.014547818 0.007854282 0.005749420 -0.003444863 -0.002725739 -0.005960935 -0.001755008 0.006021558 -0.008216391 0.000876404 0.002250911 0.003261718 -0.001029866 -0.006418852 0.000154829 0.012502880 0.010591178 -0.004437560 0.000146264 -0.006067834 -0.004159117 0.004777803 0.003087907 -0.004844775 0.001236404 -0.004496591 0.003160457 -0.000187565 0.006261579 0.003022193 -0.003659704 -0.004897261 0.005742020 -0.003696157 0.001141836 0.025092135 0.007757054 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -996.777328863631 -996.777346370423 -0.000017506793 -996.777346488851 -0.000000118428 -996.777346757504 -0.000000268653 -996.777346792384 -0.000000034880 -996.777346796443 -0.000000004059 -996.777346796753 -0.000000000310 -996.777346796773 -0.000000000019 -996.777346796794 -0.000000000022 -996.777346797 9 9.924507541693e+02 -4.800399641082e+03 1.579139161471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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= 21321 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 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 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57.381667 80.073355 495.218790 9.924507541693D+02 PT3101.400S 2017-07-20T00:50:03.000+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 S 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 0.269048 -0.017041 -0.099337 -0.075548 -0.458378 -0.371559 -0.386359 -0.778945 -0.780514 -0.528973 0.483667 -0.402358 -0.409655 -0.257337 -0.239994 -0.245870 0.208744 0.209457 0.218738 0.216889 0.175676 0.241597 0.214015 0.179007 0.264016 0.260928 0.261683 0.259379 0.190209 0.215996 0.247318 0.245036 0.229444 0.229676 0.231347 0.00000 -9.91572 -9.91423 -9.91174 -9.91035 -9.90301 -9.89780 -9.89750 -9.89617 -9.89564 -9.89486 -9.88606 -7.65769 -5.68125 -5.67673 -5.66608 -0.84326 -0.76703 -0.75251 -0.70742 -0.68830 -0.67215 -0.66166 -0.62500 -0.61450 -0.56730 -0.54043 -0.53962 -0.53166 -0.50828 -0.46470 -0.44820 -0.43412 -0.41410 -0.41179 -0.40548 -0.39482 -0.39360 -0.38778 -0.36564 -0.36322 -0.36076 -0.35734 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 0.74104 1.22736 0.97769 1.00828 1.07528 0.84255 1.80423 1.80007 1.79085 0.21042 0.21109 0.21253 0.76869 0.71559 0.59740 0.74776 0.66313 0.42481 1.15932 0.83095 0.82469 0.74097 0.89951 1.09854 1.03576 0.06401 0.26102 0.16421 1.17433 0.81412 0.72141 0.57163 0.86250 0.85516 0.89427 0.01582 0.02273 0.12849 1.17433 0.81410 0.72084 0.57611 0.88538 0.86506 0.86073 0.07749 0.05043 0.03622 1.17430 0.81420 0.72068 0.64095 0.88388 0.90125 0.87195 0.15924 0.17204 0.09703 1.17433 0.81418 0.72851 0.65214 0.91682 0.89862 0.81578 0.12430 0.16362 0.08999 1.17434 0.81418 0.72998 0.64251 0.83200 0.87466 0.91996 0.05207 0.14567 0.19306 1.17436 0.81418 0.71457 0.80051 0.94433 0.89982 0.78392 0.28567 0.18036 0.12737 1.17436 0.81418 0.71457 0.80063 0.88365 0.83408 0.91024 0.22800 0.16094 0.20282 1.17431 0.81413 0.72966 0.67644 0.82048 0.87897 0.94532 0.04474 0.15322 0.23557 1.17442 0.81396 0.75696 0.40170 0.89268 0.88666 0.79668 -0.12164 -0.13171 0.08872 1.17439 0.81406 0.75019 0.55640 0.90480 0.90149 0.80689 0.08205 0.22147 0.23924 1.17439 0.81396 0.75184 0.57416 0.93869 0.88524 0.78849 0.14847 0.08907 0.22321 1.17442 0.81415 0.75492 0.51941 0.91630 0.88728 0.79897 0.13214 0.01837 0.20798 1.17442 0.81413 0.75462 0.52723 0.90175 0.90654 0.79423 -0.02821 0.18077 0.21103 1.17442 0.81417 0.75464 0.53367 0.91568 0.89110 0.79521 0.11076 0.07839 0.18040 0.51494 0.28120 0.51506 0.28272 0.51429 0.27471 0.51447 0.27551 0.51072 0.31192 0.51537 0.25336 0.51646 0.27428 0.51103 0.31775 0.51070 0.23160 0.51233 0.23406 0.51205 0.23538 0.51101 0.23681 0.51126 0.29948 0.51231 0.26940 0.51663 0.25399 0.50683 0.19568 0.51664 0.26162 0.51642 0.25820 0.51630 0.25916 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 S 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 0.181234 -0.078975 -0.060450 -0.060701 -0.435517 -0.378287 -0.378428 -0.725081 -0.723476 -0.472841 0.441571 -0.450983 -0.387528 -0.223945 -0.236502 -0.248442 0.203858 0.202220 0.211002 0.210023 0.177359 0.231275 0.209253 0.171222 0.257705 0.253613 0.252569 0.252190 0.189263 0.218286 0.229378 0.297484 0.221747 0.225372 0.224533 0.00000 -6.81707419e-01 6.94138335e-01 6.48527475e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7327 1.7643 1.6484 2.9719 -95.7586 -102.0793 -104.5014 -3.9145 0.1881 -2.9770 5.0212 -1.2996 -3.7216 -3.9145 0.1881 -2.9770 57.9211 38.6392 18.0873 33.6103 9.1368 18.5877 8.1880 18.1692 15.3561 18.9610 -4044.4015 -1097.9594 -682.8553 -140.1236 -24.6008 -126.8662 -105.6787 -101.8901 -105.4414 -881.3345 -851.9031 -302.1492 -19.2687 -61.7765 -39.2968 0 -996.7773468 3.182E-9 4.861E-5 3.7331227,-0.9661912,-2.7669315,-2.9103124,0.1398176,-2.2133461 C01 [X(C14H19N1S1)] -0.6817074 0.6941383 0.6485275 @ 0.000046364 -0.000097930 -0.000094513 -0.000187572 -0.000062584 -0.000004828 0.000090743 0.000052096 -0.000002373 0.000079988 0.000017536 -0.000013737 -0.000014704 -0.000012960 0.000009753 -0.000021569 -0.000012148 0.000007243 -0.000003891 0.000024911 0.000031515 -0.000015674 -0.000023629 0.000100986 -0.000129508 0.000138541 -0.000023652 0.000230846 0.000135268 0.000046612 -0.000086237 0.000052891 0.000046285 0.000050339 -0.000047518 0.000009838 0.000025983 -0.000030576 -0.000034153 -0.000039408 0.000022412 -0.000020638 0.000005787 0.000020177 0.000029128 0.000000634 -0.000009106 -0.000029642 -0.000033215 -0.000018604 -0.000005879 -0.000008256 -0.000014225 0.000026333 0.000017465 0.000002961 -0.000000256 0.000011264 -0.000006959 -0.000003748 0.000021435 -0.000025582 -0.000010504 0.000021058 0.000001883 -0.000012028 0.000010231 0.000010868 0.000016346 0.000008269 -0.000035315 -0.000022743 -0.000018299 0.000005960 -0.000036812 0.000007792 0.000013828 -0.000039143 0.000030434 -0.000016172 0.000009016 0.000002831 -0.000016643 0.000028255 -0.000011086 -0.000045304 -0.000028846 -0.000017005 -0.000019835 0.000031193 -0.000011828 0.000000378 0.000002931 -0.000042981 -0.000015206 0.000017539 -0.000009467 -0.000010032 0.000002844 -0.000002208 0.000016162 -0.000029858 -0.000008554 0.000004456 -0.000002464 214.22149999999988 AuxInfo=1/0/N:16,14,15,12,13,5,10,6,7,8,9,11,3,4,2,1/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,12.3/rA:35SNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2s3;s2s4;s1s3;s1s4;s2;s10;s11;s11;s12;s13;s14s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000146049 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H19NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.22149999999988 0 1 AuxInfo=1/0/N:16,14,15,12,13,5,10,6,7,8,9,11,3,4,2,1/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,12.3/rA:35SNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2s3;s2s4;s1s3;s1s4;s2;s10;s11;s11;s12;s13;s14s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26662.inp" -scrdir="/scratch/" chk=000146049-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 000146049 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 32 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 31.9720718 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000289 0.000080 0.065901 0.020120 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.110394e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1232.0323686969 206 472 206 63 63 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 35 35 35 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 0 214.22149999999988 AuxInfo=1/0/N:16,14,15,12,13,5,10,6,7,8,9,11,3,4,2,1/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,12.3/rA:35SNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2s3;s2s4;s1s3;s1s4;s2;s10;s11;s11;s12;s13;s14s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.248838 0.000000 2.923359 2.516828 0.000000 2.925059 2.515192 2.535085 0.000000 3.302481 2.934783 1.548987 1.549269 0.000000 3.510851 1.475666 1.548672 2.942698 2.526314 0.000000 3.516123 1.474399 2.942455 1.549156 2.525132 2.469201 0.000000 1.898543 3.206780 1.545139 3.126973 2.555949 2.611946 3.746426 0.000000 1.897872 3.202169 3.124559 1.545251 2.555722 3.741601 2.613664 2.912246 0.000000 4.444705 1.473822 3.845254 3.846326 4.339521 2.466150 2.468632 4.506286 4.504228 0.000000 4.721957 2.506901 4.449620 4.979552 5.327479 3.093471 3.801467 4.764654 5.329905 1.528247 0.000000 6.098349 3.756809 5.565743 6.267316 6.504736 4.114939 5.003040 5.977904 6.725486 2.558162 1.416378 0.000000 4.008797 2.932745 4.454752 5.099884 5.467745 3.453601 4.237781 4.289291 5.044250 2.555858 1.418336 2.443715 0.000000 6.774236 4.921411 6.497087 7.407948 7.595691 5.162725 6.245936 6.672876 7.683167 3.860827 2.459561 1.414423 2.827365 0.000000 4.971803 4.320199 5.568673 6.445978 6.723694 4.646623 5.647582 5.207922 6.260230 3.855209 2.455267 2.819758 1.412591 2.444853 0.000000 6.299671 5.151944 6.502258 7.488308 7.694595 5.388094 6.519432 6.344934 7.487295 4.371344 2.844060 2.449758 2.454051 1.413951 1.415645 0.000000 3.852805 3.431040 1.110968 3.488849 2.173726 2.145963 3.905486 2.133376 4.136738 4.608051 5.104149 6.050014 5.163846 6.913691 6.146735 6.960071 0.000000 3.853847 3.430207 3.489102 1.111013 2.174228 3.907646 2.146786 4.138166 2.133920 4.611129 5.879690 7.124064 6.096192 8.329194 7.465184 8.481465 4.314906 0.000000 3.510985 3.960135 2.198204 2.197335 1.107774 3.499323 3.497952 2.745571 2.745411 5.399673 6.313605 7.519969 6.304771 8.548230 7.496185 8.541633 2.548832 2.546746 0.000000 4.365684 3.289764 2.181792 2.182410 1.107980 2.774638 2.771852 3.501775 3.502187 4.507131 5.633428 6.668080 6.021211 7.849672 7.303055 8.131853 2.454822 2.456841 1.785123 0.000000 4.561211 2.153566 2.173806 3.405440 2.806275 1.125659 2.819101 3.536692 4.515393 2.791920 3.595680 4.348775 4.274354 5.496224 5.431900 5.963516 2.377407 4.166582 3.806153 2.590630 0.000000 3.787580 2.103767 2.190099 3.927941 3.492529 1.105624 3.403287 2.800229 4.476162 2.648467 2.684540 3.556455 2.900590 4.398577 3.880360 4.537700 2.525770 4.948136 4.353401 3.800094 1.792693 0.000000 3.794273 2.104074 3.929363 2.188740 3.491651 3.405168 1.107557 4.482918 2.800651 2.654786 3.938835 5.140890 4.320521 6.353496 5.707077 6.595008 4.948121 2.523040 4.351502 3.798030 3.818987 4.197400 0.000000 4.564651 2.161699 3.404812 2.168421 2.799589 2.827048 1.125947 4.518511 3.533814 2.807668 4.288174 5.285379 4.998327 6.628216 6.397935 7.106471 4.163227 2.369883 3.797246 2.581673 2.714400 3.825959 1.795060 0.000000 2.417720 3.517036 2.198861 4.067869 3.519945 2.816022 4.399810 1.104271 3.829035 4.574830 4.478088 5.571049 3.840313 6.068469 4.524648 5.618898 2.527795 5.130275 3.795148 4.353271 3.774380 2.551640 5.092161 5.177067 0.000000 2.469486 4.219317 2.177074 3.623054 2.835116 3.540065 4.551444 1.105338 3.294465 5.570365 5.866552 7.059813 5.359514 7.723143 6.201037 7.347951 2.400580 4.475204 2.578497 3.771592 4.317651 3.770571 5.302649 5.252713 1.793843 0.000000 2.468062 4.215161 3.620651 2.175887 2.834337 4.547290 3.540565 3.293251 1.105444 5.568439 6.394789 7.786023 6.059868 8.724217 7.221558 8.481125 4.474271 2.398844 2.577537 3.771696 5.252318 5.297052 3.769257 4.311493 4.298055 3.305906 0.000000 2.418161 3.513456 4.066728 2.199939 3.520586 4.396402 2.820298 3.830380 1.104426 4.574935 5.397536 6.792246 5.094006 7.737299 6.295870 7.527571 5.129691 2.529073 3.794937 4.354776 5.173160 5.085934 2.554154 3.775052 4.617424 4.299781 1.792759 0.000000 5.366668 2.166289 4.213629 4.337618 4.635785 2.734799 2.916408 5.155298 5.269523 1.122664 2.171626 2.654162 3.449145 4.060521 4.615808 4.865171 4.792755 4.979422 5.738957 4.534836 2.589917 2.958689 3.243149 2.813677 5.237993 6.170299 6.278904 5.418314 0.000000 4.725857 2.089165 4.604964 4.002043 4.837395 3.389996 2.538623 5.166522 4.549830 1.109566 2.156274 3.088268 3.011228 4.331565 4.274357 4.813842 5.478202 4.603567 5.865340 5.030234 3.724538 3.689803 2.246514 2.899529 5.335751 6.209007 5.634674 4.359120 1.784338 0.000000 6.808424 4.080484 5.936667 6.535397 6.743604 4.405030 5.165194 6.585575 7.204748 2.760396 2.178792 1.097900 3.439024 2.178898 3.917637 3.442815 6.356525 7.289729 7.808795 6.730340 4.366533 3.998427 5.326915 5.214750 6.278740 7.651699 8.260913 7.280444 2.408375 3.235641 0.000000 2.958739 2.589927 3.908804 4.350340 4.814725 3.215612 3.731188 3.527389 4.074516 2.733266 2.166301 3.429423 1.097442 3.924550 2.194159 3.456558 4.747674 5.361852 5.557137 5.516370 4.208183 2.886294 3.796764 4.659033 3.224318 4.570746 5.060733 4.124752 3.775289 3.084537 4.333232 0.000000 7.857519 5.877552 7.425548 8.386236 8.527497 6.051600 7.171922 7.676485 8.736591 4.735760 3.450103 2.179259 3.923614 1.096264 3.440261 2.180295 7.761293 9.279859 9.499191 8.699644 6.251608 5.277528 7.283695 7.451837 7.047245 8.712164 9.780331 8.792058 4.746697 5.177103 2.506179 5.020740 0.000000 4.911147 4.969334 5.938191 6.831810 7.110932 5.258807 6.230370 5.292893 6.409613 4.729820 3.446209 3.916165 2.175641 3.439032 1.096416 2.180185 6.517236 7.867543 7.763724 7.811033 6.154221 4.500310 6.262482 7.087867 4.540115 6.185144 7.286214 6.431231 5.578885 5.093547 5.014038 2.527794 4.347588 0.000000 7.120462 6.218368 7.433699 8.511508 8.683498 6.391445 7.591578 7.165124 8.427967 5.467419 3.940240 3.444149 3.447552 2.181560 2.184125 1.096180 7.835103 9.521121 9.488449 9.148735 6.971848 5.483368 7.654746 8.197421 6.350286 8.114836 9.391686 8.461007 5.941038 5.884861 4.349041 4.365786 2.514051 2.514712 0.000000 C14H19NS 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 0 214.22149999999988 AuxInfo=1/0/N:16,14,15,12,13,5,10,6,7,8,9,11,3,4,2,1/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,12.3/rA:35SNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s2s3;s2s4;s1s3;s1s4;s2;s10;s11;s11;s12;s13;s14s15;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9368220 0.2953877 0.2646907 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= 9591 NPrTT= 47363 LenC2= 8876 LenP2D= 29105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.01D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 203 204 204 204 204 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -996.509813072362 -996.575652784378 -0.065839712016 -996.763796074196 -0.188143289818 -996.770531710729 -0.006735636533 -996.776901247369 -0.006369536640 -996.777303745715 -0.000402498346 -996.777350294143 -0.000046548427 -996.777354270766 -0.000003976623 -996.777349700855 0.000004569910 -996.777349948409 -0.000000247554 -996.777349980351 -0.000000031942 -996.777350188634 -0.000000208282 -996.777350200948 -0.000000012314 -996.777350201131 -0.000000000184 -996.777350201179 -0.000000000047 -996.777350201162 0.000000000016 -996.777350201 16 9.924507271525e+02 -4.800399268885e+03 1.579138822834e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231887105. IVT= 149156 IEndB= 149156 NGot= 2818572288 MDV= 2591119952 LenX= 2591119952 LenY= 2591077075 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 2818571728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748219. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.01D-15 1.00D-09 XBig12= 2.46D+02 8.09D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.01D-15 1.00D-09 XBig12= 4.66D+01 1.68D+00. 105 vectors produced by pass 2 Test12= 9.01D-15 1.00D-09 XBig12= 2.45D-01 5.40D-02. 105 vectors produced by pass 3 Test12= 9.01D-15 1.00D-09 XBig12= 5.39D-05 6.94D-04. 59 vectors produced by pass 4 Test12= 9.01D-15 1.00D-09 XBig12= 9.49D-09 1.14D-05. 3 vectors produced by pass 5 Test12= 9.01D-15 1.00D-09 XBig12= 6.94D-13 7.51D-08. 2 vectors produced by pass 6 Test12= 9.01D-15 1.00D-09 XBig12= 5.00D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 484 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.002 -10.440 162.053 -13.060 0.098 127.647 311.617 -21.241 312.084 -35.204 -4.675 228.266 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1792.400S 2017-07-21T07:40:08.000+02:00 -88.05683 -13.98198 -9.91971 -9.91908 -9.91678 -9.91572 -9.91422 -9.91174 -9.91035 -9.90301 -9.89780 -9.89750 -9.89616 -9.89564 -9.89486 -9.88607 -7.65771 -5.68126 -5.67674 -5.66610 -0.84326 -0.76703 -0.75251 -0.70743 -0.68830 -0.67215 -0.66166 -0.62500 -0.61450 -0.56730 -0.54043 -0.53962 -0.53166 -0.50828 -0.46470 -0.44820 -0.43412 -0.41411 -0.41178 -0.40548 -0.39483 -0.39360 -0.38778 -0.36564 -0.36322 -0.36076 -0.35734 -0.35387 -0.33642 -0.32499 -0.31065 -0.30756 -0.30419 -0.30077 -0.29119 -0.28701 -0.27463 -0.26222 -0.24711 -0.21532 -0.20921 -0.18115 -0.14486 -0.02829 -0.02778 0.02027 0.02994 0.07208 0.08703 0.09652 0.10126 0.10616 0.10822 0.12085 0.12726 0.12995 0.13245 0.13968 0.14319 0.14993 0.15426 0.15655 0.15755 0.16627 0.16777 0.17541 0.17920 0.18438 0.19284 0.19998 0.20420 0.20966 0.21451 0.22429 0.22577 0.23959 0.24812 0.25746 0.26950 0.27867 0.28240 0.29031 0.30256 0.30590 0.31020 0.31631 0.32083 0.32549 0.33192 0.34247 0.34837 0.35712 0.36510 0.37033 0.37752 0.37929 0.38786 0.39359 0.40600 0.40853 0.41826 0.42314 0.43043 0.44329 0.44475 0.44868 0.45392 0.46265 0.48115 0.48943 0.50251 0.50987 0.52847 0.53013 0.54286 0.56652 0.58089 0.60058 0.60705 0.62148 0.62783 0.63763 0.64713 0.67983 0.68863 0.72219 0.73247 0.75992 0.79368 0.80115 0.83432 0.86216 0.89653 0.91538 0.92457 0.94001 0.94811 0.96506 0.97180 0.99506 1.01235 1.02054 1.02445 1.03854 1.05636 1.07192 1.07747 1.08663 1.11271 1.12415 1.15347 1.16198 1.16413 1.18278 1.18885 1.20546 1.22641 1.28169 1.30259 1.30775 1.36579 1.38930 1.41459 1.49303 1.51322 1.59346 5.18489 5.22334 5.25366 7.46218 22.33921 22.47489 22.54392 22.54802 22.56892 22.58824 22.63375 22.64294 22.64652 22.67162 22.67988 22.68532 22.70688 22.79339 31.55917 191.70392 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 S 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 0.181088 -0.079031 -0.060633 -0.060825 -0.435538 -0.378146 -0.378362 -0.725015 -0.723211 -0.472948 0.441579 -0.451002 -0.387509 -0.223918 -0.236454 -0.248415 0.203904 0.202254 0.211044 0.210029 0.177352 0.231255 0.209256 0.171217 0.257711 0.253594 0.252524 0.252147 0.189289 0.218298 0.229379 0.297469 0.221734 0.225351 0.224531 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 S N C C C C C C C C C C C C C C 0.181088 -0.079031 0.143271 0.141429 -0.014465 0.030461 0.002111 -0.213711 -0.218540 -0.065360 0.441579 -0.221622 -0.090040 -0.002183 -0.011103 -0.023884 0.00000 5.99420910e-01 -9.22394600e-01 3.96583621e-01 1.96002053e+02 -1.04398007e+01 1.62053415e+02 -1.30604113e+01 9.79541299e-02 1.27647079e+02 -10.5852 -8.8461 0.0009 0.0019 0.0020 16.9497 41.7514 46.0700 50.2127 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.5528 45.9739 50.0927 122.1483 124.4100 140.6460 209.9219 269.8926 280.2964 298.3086 333.8190 338.5856 365.0846 377.7134 408.6409 441.3593 463.9829 522.7363 585.3172 587.1394 605.0976 616.6345 684.6430 707.2413 737.5149 756.0183 790.0563 810.1023 834.7833 855.5926 858.4798 864.2510 899.9394 920.5676 952.0814 955.6224 974.1364 979.6264 985.4672 988.6835 1015.1161 1024.6757 1036.0920 1048.6061 1080.1384 1086.0410 1104.4009 1111.5035 1139.7968 1156.6708 1169.6075 1181.3948 1183.1254 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