Gaussian 09 GINC-KIMIK2029 CBGUSER 000170490 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 391.6993999999997 0 1 AuxInfo=1/0/N:29,27,28,21,20,25,26,19,18,23,22,24,11,10,9,8,17,15,12,14,13,16,1,7,6,4,3,5,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:46ClOO1O1ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;s6s8;s3s8s10;s4s9s11;s7s9;s2s12;s1s15s16;s10;s11;s18;s19s20;s2;s5s22;s5;s24;s24;s25;s26;s27s28;s18;s19;s20;s21;s6;s6;s22;s22;s7;s7;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27996.inp" -scrdir="/scratch/" chk=000170490.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 000170490 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 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 15 16 18 18 19 19 20 20 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 17 16 22 13 14 23 24 12 34 35 15 38 39 9 12 13 14 15 11 13 18 14 19 16 17 17 20 30 21 31 21 32 33 23 36 37 40 41 25 26 27 42 28 43 29 44 29 45 46 1.736 1.3667 1.4242 1.2245 1.2245 1.4224 1.37 1.4161 1.0115 1.0097 1.4172 1.0094 1.0118 1.3965 1.4 1.4771 1.4773 1.3999 1.3966 1.4771 1.4002 1.477 1.4 1.3951 1.3952 1.3933 1.3951 1.0867 1.3952 1.0867 1.3934 1.0862 1.0863 1.5167 1.0958 1.096 1.0954 1.0978 1.3903 1.3902 1.3948 1.0857 1.3948 1.0864 1.3947 1.0862 1.395 1.086 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 16 23 12 12 34 15 15 38 9 9 12 8 8 14 11 11 13 10 10 14 6 6 8 3 3 8 4 4 9 7 7 9 2 2 12 1 1 15 10 10 20 11 11 21 18 18 21 19 19 20 2 2 2 23 23 36 5 5 5 22 22 40 5 5 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 22 24 34 35 35 38 39 39 12 13 13 14 15 15 13 18 18 14 19 19 8 16 16 8 10 10 9 11 11 9 17 17 12 17 17 15 16 16 20 30 30 21 31 31 21 32 32 20 33 33 23 36 37 36 37 37 22 40 41 40 41 41 25 26 26 27 42 42 28 43 43 29 44 44 29 45 45 28 46 46 116.8671 116.7668 119.6577 120.9982 119.2892 121.282 119.3501 119.3678 119.9122 120.4781 119.6097 120.4732 119.9139 119.6129 120.4789 119.9106 119.6105 120.4763 119.9116 119.6122 122.4305 117.5823 119.9872 122.4612 118.4919 119.0469 122.5981 118.3554 119.0465 121.7139 118.3039 119.9822 119.6289 120.2722 120.0989 120.7866 119.1077 120.1057 119.9803 121.4857 118.534 119.9879 121.4994 118.5127 120.1096 119.941 119.9494 120.1 119.946 119.954 109.0406 110.2366 109.5058 109.7721 109.5645 108.7083 109.0414 109.4084 111.3426 109.9954 107.1385 109.8825 119.6793 119.6618 120.6589 119.6688 122.6352 117.67 119.6723 120.5441 119.7836 120.0053 120.0264 119.9669 119.9978 120.0065 119.9957 119.9969 120.0068 119.9962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 22 22 16 16 16 24 24 24 23 23 34 34 35 35 38 38 39 39 12 12 13 13 9 9 13 13 9 9 12 12 8 8 15 15 8 8 14 14 13 13 18 18 11 11 18 18 11 11 13 13 10 10 19 19 10 10 14 14 6 6 8 8 7 7 9 9 2 2 12 12 10 10 30 30 11 11 31 31 18 18 32 32 2 2 2 36 36 36 37 37 37 5 5 26 26 5 5 25 25 24 24 42 42 24 24 43 43 25 25 44 44 26 26 45 45 2 2 2 2 2 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 16 16 22 22 22 23 23 23 24 24 12 12 12 12 15 15 15 15 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 18 18 18 18 14 14 14 14 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 12 17 23 36 37 22 40 41 25 26 8 16 8 16 9 17 9 17 14 15 14 15 6 16 6 16 3 10 3 10 4 11 4 11 7 17 7 17 14 19 14 19 3 8 3 8 20 30 20 30 4 9 4 9 21 31 21 31 2 17 2 17 1 16 1 16 1 15 1 15 21 32 21 32 20 33 20 33 19 33 19 33 5 40 41 5 40 41 5 40 41 27 42 27 42 28 43 28 43 29 44 29 44 29 45 29 45 28 46 28 46 27 46 27 46 90.0018 -90.0433 179.0369 -60.3904 59.1644 149.0385 -90.6214 31.0332 30.0017 -149.9755 -177.6523 2.3353 -0.3638 179.6238 0.0548 -179.9566 179.9663 -0.0452 179.9872 -0.0094 -0.0369 179.9666 179.9952 0.0079 0.0191 -179.9683 179.9613 0.0224 -0.0627 179.9984 -179.9725 0.05 0.024 -179.9535 179.9967 0.0084 0.0001 -179.9882 0.0362 -179.9731 -179.9994 -0.0087 -179.9633 -0.022 0.0721 -179.9866 -0.0054 -179.9906 179.9593 -0.0259 179.9719 -0.0496 -0.0188 179.9596 0.0065 -179.9883 179.9973 0.0025 -0.0382 -179.9933 179.9497 -0.0053 0.0286 -179.9946 -179.9827 -0.0058 0.0268 -179.9504 179.9816 0.0043 0.0219 -179.9948 -179.9925 -0.0091 0.0099 179.9973 -179.9951 -0.0078 -0.0241 179.9885 179.9925 0.0052 -60.8787 179.143 59.7408 178.264 58.2857 -61.1165 58.9576 -61.0208 179.577 -179.9803 1.9221 -0.0033 -178.1009 179.9803 0.0152 0.0033 -179.9618 -0.0011 -179.573 178.19 -1.3819 0.0011 179.9874 179.9665 -0.0471 0.0055 -179.8943 179.5777 -0.3222 -0.0055 179.8943 -179.9919 -0.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 276 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 46 46 46 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= 22578 NPrTT= 116099 LenC2= 17167 LenP2D= 52236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 6.53D-05 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00351 0.00377 0.01113 0.01329 0.01406 0.01468 0.01587 0.01640 0.01744 0.01754 0.01818 0.01843 0.01871 0.01890 0.01962 0.01977 0.02116 0.02120 0.02121 0.02147 0.02156 0.02157 0.02158 0.02158 0.02159 0.02161 0.02167 0.02172 0.02186 0.02191 0.02199 0.02209 0.02230 0.02381 0.03927 0.04178 0.05371 0.05502 0.05821 0.06048 0.06671 0.06971 0.11136 0.11181 0.12437 0.13247 0.13754 0.15109 0.15974 0.15992 0.16000 0.16000 0.16000 0.16000 0.16002 0.16011 0.16022 0.16082 0.16089 0.18829 0.21169 0.21927 0.21997 0.22011 0.22194 0.22496 0.22893 0.23547 0.23915 0.24503 0.24903 0.24994 0.24997 0.24999 0.25001 0.25024 0.25068 0.25097 0.25338 0.29816 0.30819 0.31177 0.31794 0.32252 0.33666 0.33977 0.34117 0.34256 0.34390 0.34535 0.35168 0.35196 0.35237 0.35250 0.35254 0.35261 0.35270 0.35327 0.35414 0.37821 0.38753 0.39783 0.40978 0.41906 0.42089 0.42368 0.42597 0.43061 0.43556 0.44186 0.44699 0.45271 0.45532 0.45659 0.45715 0.45902 0.46058 0.46061 0.46361 0.46465 0.46535 0.46740 0.47051 0.47844 0.48820 0.51101 0.55095 0.66176 0.80732 0.86335 0.93494 RFO step: Lambda=-1.69115808D-08. 1 2 0.00058643 0.00000017 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.44327 2.64990 2.82005 2.45249 2.45498 2.76710 2.66115 2.58967 1.92528 1.95736 2.58865 1.96428 1.92479 2.73278 2.70678 2.77457 2.77211 2.72094 2.69245 2.80510 2.68147 2.80667 2.68149 2.74119 2.72329 2.62912 2.65869 2.06768 2.65868 2.06755 2.68455 2.07003 2.07007 2.86800 2.09331 2.08478 2.09921 2.09603 2.67774 2.67752 2.67452 2.06783 2.66132 2.06790 2.66701 2.07097 2.67852 2.07043 2.06900 2.05463 2.05187 2.06924 2.02098 2.18792 2.01127 2.10045 2.17136 2.09574 2.11141 2.07603 2.10646 2.09879 2.07781 2.10835 2.08925 2.08559 2.11241 2.08813 2.08265 2.14510 2.05553 2.08254 2.13283 2.08686 2.06349 2.13797 2.08098 2.06423 2.12073 2.10483 2.05762 2.00690 2.18438 2.08964 2.05063 2.09118 2.14096 2.09913 2.05888 2.12517 2.09928 2.05924 2.12467 2.09488 2.09511 2.09319 2.09571 2.09458 2.09290 1.87579 1.89304 1.92299 1.92513 1.92506 1.92109 1.87951 1.92028 1.93166 1.90412 1.92724 1.90089 2.17106 2.00946 2.10266 2.07959 2.12005 2.08354 2.08783 2.07149 2.12386 2.10927 2.07952 2.09440 2.10422 2.08331 2.09565 2.08281 2.10028 2.10009 2.06426 -1.15030 -3.03945 -0.95817 1.14568 3.11032 -1.09943 1.00222 0.03858 -3.10820 -3.05147 0.09784 -0.01183 3.13747 -0.00269 -3.13962 3.12382 -0.01311 -3.13980 -0.01582 0.00072 3.12470 3.13488 -0.01454 -0.00566 3.12810 -3.13865 0.00345 0.00188 -3.13920 3.13269 -0.00573 0.00850 -3.12992 -3.12253 0.01452 0.00174 3.13879 -0.00260 -3.14116 3.13877 0.00021 3.13959 -0.00249 -0.00178 3.13932 -0.00007 -3.14028 3.14130 0.00109 -3.13183 0.00670 0.00674 -3.13792 -0.00041 3.14038 -3.13902 0.00176 -0.02952 -3.10243 3.11950 0.04659 0.04527 -3.12760 -3.09183 0.01849 -0.00507 -3.11468 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0.00002 0.00002 0.00002 0.00013 0.00000 0.00011 0.00000 -0.00001 0.00002 0.00001 0.00020 0.00011 0.00014 0.00005 -0.00003 -0.00012 0.00001 -0.00007 -0.00016 -0.00007 -0.00006 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00023 -0.00022 -0.00026 -0.00018 -0.00017 -0.00021 -0.00020 -0.00018 -0.00023 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 3.44331 2.64989 2.82005 2.45245 2.45491 2.76715 2.66117 2.58965 1.92528 1.95733 2.58864 1.96423 1.92478 2.73274 2.70675 2.77457 2.77210 2.72092 2.69242 2.80512 2.68148 2.80671 2.68150 2.74126 2.72332 2.62909 2.65867 2.06768 2.65866 2.06755 2.68454 2.07002 2.07007 2.86795 2.09331 2.08476 2.09921 2.09601 2.67776 2.67751 2.67449 2.06782 2.66132 2.06789 2.66701 2.07097 2.67849 2.07043 2.06899 2.05472 2.05188 2.06927 2.02101 2.18785 2.01135 2.10050 2.17123 2.09574 2.11143 2.07601 2.10647 2.09879 2.07779 2.10835 2.08925 2.08558 2.11243 2.08812 2.08264 2.14509 2.05552 2.08255 2.13285 2.08686 2.06347 2.13800 2.08099 2.06419 2.12074 2.10481 2.05763 2.00681 2.18451 2.08960 2.05055 2.09125 2.14096 2.09914 2.05885 2.12520 2.09929 2.05921 2.12469 2.09487 2.09510 2.09322 2.09571 2.09456 2.09292 1.87579 1.89299 1.92301 1.92515 1.92507 1.92108 1.87952 1.92024 1.93163 1.90416 1.92723 1.90091 2.17106 2.00945 2.10266 2.07959 2.11999 2.08361 2.08782 2.07150 2.12387 2.10927 2.07952 2.09440 2.10422 2.08330 2.09566 2.08282 2.10027 2.10010 2.06439 -1.15008 -3.04015 -0.95886 1.14495 3.11004 -1.09967 1.00196 0.03879 -3.10800 -3.05137 0.09788 -0.01184 3.13740 -0.00279 -3.13967 3.12390 -0.01298 -3.13977 -0.01580 0.00076 3.12473 3.13475 -0.01461 -0.00580 3.12803 -3.13852 0.00350 0.00202 -3.13914 3.13268 -0.00586 0.00850 -3.13004 -3.12243 0.01457 0.00183 3.13883 -0.00264 -3.14118 3.13873 0.00019 3.13946 -0.00255 -0.00191 3.13926 -0.00005 -3.14026 3.14133 0.00111 -3.13181 0.00683 0.00674 -3.13781 -0.00041 3.14037 -3.13900 0.00177 -0.02932 -3.10232 3.11964 0.04664 0.04523 -3.12772 -3.09181 0.01842 -0.00523 -3.11475 3.06029 -0.04923 0.00012 -3.14071 3.14028 -0.00055 0.00048 3.14141 -3.14026 0.00067 -0.00033 -3.14127 3.14050 -0.00044 -1.34535 2.85410 0.76550 2.87726 0.79352 -1.29508 0.75143 -1.33231 2.86227 3.13594 -0.00495 -0.00020 -3.14108 -3.13558 0.00915 0.00104 -3.13742 -0.00070 3.14066 3.14020 -0.00162 -0.00100 -3.14061 3.13736 -0.00224 0.00074 3.14135 -3.14062 -0.00001 0.00012 -3.14048 3.13971 -0.00089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.001990 0.000586 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.436630e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 15 16 18 18 19 19 20 20 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 17 16 22 13 14 23 24 12 34 35 15 38 39 9 12 13 14 15 11 13 18 14 19 16 17 17 20 30 21 31 21 32 33 23 36 37 40 41 25 26 27 42 28 43 29 44 29 45 46 1.8221 1.4023 1.4923 1.2978 1.2991 1.4643 1.4082 1.3704 1.0188 1.0358 1.3699 1.0395 1.0186 1.4461 1.4324 1.4682 1.4669 1.4399 1.4248 1.4844 1.419 1.4852 1.419 1.4506 1.4411 1.3913 1.4069 1.0942 1.4069 1.0941 1.4206 1.0954 1.0954 1.5177 1.1077 1.1032 1.1109 1.1092 1.417 1.4169 1.4153 1.0943 1.4083 1.0943 1.4113 1.0959 1.4174 1.0956 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 16 23 12 12 34 15 15 38 9 9 12 8 8 14 11 11 13 10 10 14 6 6 8 3 3 8 4 4 9 7 7 9 2 2 12 1 1 15 10 10 20 11 11 21 18 18 21 19 19 20 2 2 2 23 23 36 5 5 5 22 22 40 5 5 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 22 24 34 35 35 38 39 39 12 13 13 14 15 15 13 18 18 14 19 19 8 16 16 8 10 10 9 11 11 9 17 17 12 17 17 15 16 16 20 30 30 21 31 31 21 32 32 20 33 33 23 36 37 36 37 37 22 40 41 40 41 41 25 26 26 27 42 42 28 43 43 29 44 44 29 45 45 28 46 46 117.7215 117.5636 118.5589 115.7933 125.3587 115.2372 120.347 124.4096 120.0772 120.9748 118.9479 120.6911 120.2517 119.0496 120.7997 119.705 119.4953 121.032 119.6409 119.3269 122.905 117.7731 119.3205 122.2022 119.5684 118.2294 122.4966 119.2314 118.2717 121.5086 120.5979 117.8929 114.9867 125.1559 119.7273 117.4922 119.8158 122.6679 120.2714 117.9651 121.7635 120.2798 117.9857 121.7345 120.0278 120.0411 119.9311 120.0752 120.0106 119.9143 107.4747 108.4634 110.1792 110.3018 110.2978 110.0702 107.6881 110.0239 110.6757 109.0978 110.4228 108.9128 124.3925 115.1334 120.4735 119.1517 121.4702 119.3781 119.6237 118.6878 121.6882 120.852 119.1478 120.0002 120.5628 119.365 120.0721 119.3363 120.3371 120.3266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 22 22 16 16 16 24 24 24 23 23 34 34 35 35 38 38 39 39 12 12 13 13 9 9 13 13 9 9 12 12 8 8 15 15 8 8 14 14 13 13 18 18 11 11 18 18 11 11 13 13 10 10 19 19 10 10 14 14 6 6 8 8 7 7 9 9 2 2 12 12 10 10 30 30 11 11 31 31 18 18 32 32 2 2 2 36 36 36 37 37 37 5 5 26 26 5 5 25 25 24 24 42 42 24 24 43 43 25 25 44 44 26 26 45 2 2 2 2 2 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 16 16 22 22 22 23 23 23 24 24 12 12 12 12 15 15 15 15 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 18 18 18 18 14 14 14 14 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 12 17 23 36 37 22 40 41 25 26 8 16 8 16 9 17 9 17 14 15 14 15 6 16 6 16 3 10 3 10 4 11 4 11 7 17 7 17 14 19 14 19 3 8 3 8 20 30 20 30 4 9 4 9 21 31 21 31 2 17 2 17 1 16 1 16 1 15 1 15 21 32 21 32 20 33 20 33 19 33 19 33 5 40 41 5 40 41 5 40 41 27 42 27 42 28 43 28 43 29 44 29 44 29 45 29 45 28 46 28 46 27 46 27 118.2735 -65.9071 -174.1478 -54.8989 65.6425 178.2084 -62.9927 57.4228 2.2103 -178.0868 -174.8362 5.6057 -0.6781 179.7638 -0.1544 -179.8871 178.9815 -0.7513 -179.8973 -0.9064 0.0413 179.0323 179.6155 -0.833 -0.3244 179.2271 -179.8314 0.1974 0.1079 -179.8632 179.4902 -0.3282 0.4872 -179.3311 -178.9077 0.832 0.0998 179.8395 -0.1492 -179.9754 179.838 0.0118 179.8852 -0.1429 -0.102 179.8699 -0.004 -179.9247 179.9833 0.0626 -179.4408 0.3836 0.386 -179.7896 -0.0232 179.9303 -179.8525 0.1011 -1.6916 -177.756 178.7339 2.6695 2.5937 -179.1984 -177.1485 1.0594 -0.2905 -178.4582 175.3456 -2.8221 0.0074 -179.9485 179.9251 -0.0308 0.0268 179.9895 -179.925 0.0377 -0.0188 -179.9816 179.9372 -0.0256 -77.0694 163.5403 43.8748 164.8652 45.475 -74.1906 43.065 -76.3252 164.0092 179.6772 -0.2823 -0.0107 -179.9703 -179.6562 0.5222 0.0594 -179.7622 -0.0401 179.9463 179.9203 -0.0933 -0.0579 -179.9432 179.7581 -0.1272 0.0417 179.9848 -179.9447 -0.0015 0.0079 -179.9353 179.8923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391.6993999999997 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3.658102 7.796823 9.248568 9.111657 9.439247 11.557123 11.817205 7.868713 10.247929 10.845524 8.606393 6.855102 7.283934 12.674591 13.145323 13.915492 14.131820 5.846867 4.741851 2.407892 2.789662 1.394810 2.415911 0.000000 7.507567 6.265536 10.674838 12.287228 4.150454 8.150015 10.276847 9.759449 10.242408 12.170870 12.561547 8.440116 10.793141 11.684355 9.516007 7.549705 8.163097 13.211049 13.923056 14.506265 14.834886 6.263790 4.956465 2.780450 2.415871 2.415997 1.394723 1.394974 0.000000 8.711681 7.471280 2.481244 5.715721 10.202971 5.075792 7.315828 4.188660 4.947715 2.175035 3.415482 5.119570 2.721158 4.666821 6.330689 6.461689 6.976520 1.086695 3.879302 2.139044 3.390349 8.084666 9.317293 11.077365 11.562652 11.668690 12.586056 12.683545 13.114852 0.000000 7.784174 8.341814 5.717120 2.478460 10.954764 7.326903 5.058595 4.947839 4.188913 3.415483 2.175058 6.330912 4.666916 2.721249 5.119830 6.976854 6.462008 3.879331 1.086731 3.390206 2.138906 9.075053 10.541402 12.029335 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2.604599 8.531360 7.438133 0.000000 5.212781 2.551336 6.557545 9.000531 2.126335 3.998004 7.397158 5.894785 6.679160 8.221920 8.791996 4.474823 6.779765 8.130336 6.304232 3.885428 4.971757 9.215048 10.207405 10.562418 11.010624 2.169889 1.109171 2.743728 2.828783 4.058882 4.177209 5.082541 5.140282 9.009474 10.740598 11.365607 12.094935 3.074126 4.855982 2.609828 3.074288 8.300535 7.412941 1.806376 0.000000 6.973136 4.786425 8.780131 11.266255 2.793092 6.266526 9.491832 8.237915 8.988445 10.545624 11.132390 6.818119 9.093329 10.444762 8.504520 6.160103 7.115032 11.495047 12.546429 12.857538 13.341578 4.093825 2.589926 2.196412 1.094251 3.459562 2.172540 3.925749 3.442104 11.222041 13.067930 13.627101 14.427000 5.297229 7.041774 4.498696 4.664253 10.445517 9.365518 2.374335 2.343528 0.000000 5.406193 4.997875 9.870337 10.558070 2.559756 7.386660 8.304480 8.507556 8.716575 10.992020 11.151678 7.289014 9.726935 10.098744 7.759810 6.116089 6.398463 12.197726 12.482808 13.412628 13.543376 4.771051 4.020504 2.166469 3.440575 1.094285 3.919037 2.190856 3.455490 12.229403 12.730199 14.343145 14.559106 6.627218 8.356010 5.817041 4.545368 9.320414 7.837864 4.517322 4.490555 4.352041 0.000000 9.039402 7.044521 10.947099 13.569834 4.661823 8.470350 11.716370 10.531152 11.295671 12.814461 13.440062 9.099388 11.344819 12.758751 10.774975 8.444388 9.360307 13.716704 14.858857 15.097754 15.630680 6.473859 4.957299 3.432569 2.171404 3.920923 1.095912 3.437335 2.177051 13.377955 15.390304 15.831259 16.721465 7.461410 9.182342 6.968725 6.917909 12.694257 11.516904 4.747720 4.698769 2.485885 5.014880 0.000000 7.926666 7.218882 11.867001 13.021569 4.551054 9.356377 10.810695 10.774116 11.112951 13.214898 13.488174 9.486946 11.888385 12.509980 10.230509 8.443025 8.860349 14.340460 14.837752 15.603715 15.835143 6.949130 5.856735 3.432483 3.927246 2.167255 3.436580 1.095626 2.183070 14.261854 15.137903 16.481551 16.867780 8.483048 10.251158 7.910153 6.866824 11.819747 10.346707 6.127733 6.083285 5.021375 2.520509 4.346451 0.000000 9.447962 8.034805 12.335160 14.357611 5.328987 9.810239 12.298692 11.640691 12.226909 14.017920 14.500886 10.245701 12.590905 13.679071 11.524231 9.401166 10.100553 15.016579 15.901930 16.361160 16.775597 7.614195 6.212080 3.924295 3.449960 3.445593 2.179794 2.185171 1.094869 14.773249 16.334376 17.154482 17.848834 8.827841 10.603483 8.368830 7.802742 13.307568 11.953914 6.219872 6.166845 4.343202 4.363532 2.512289 2.519251 0.000000 0.3928353 0.0588987 0.0524528 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= 302 303 303 303 303 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 22578 NPrTT= 116099 LenC2= 16668 LenP2D= 50660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 8.15D-05 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 299 299 299 301 301 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1716.85712388288 -1716.08026959266 0.776854290223 -1716.39262757997 -0.312357987310 -1717.02739726417 -0.634769684203 -1717.28094690850 -0.253549644324 -1717.28583698301 -0.004890074511 -1717.30183051163 -0.015993528617 -1717.30595487949 -0.004124367862 -1717.30614359676 -0.000188717276 -1717.30617858631 -0.000034989541 -1717.30618010109 -0.000001514790 -1717.30618534048 -0.000005239387 -1717.30619272513 -0.000007384650 -1717.30619843844 -0.000005713304 -1717.30618045769 0.000017980743 -1717.30616182961 0.000018628079 -1717.30611630843 0.000045521183 -1717.30614760376 -0.000031295325 -1717.30614754551 0.000000058249 -1717.30614760951 -0.000000064008 -1717.30614761626 -0.000000006745 -1717.30614761867 -0.000000002414 -1717.30614761884 -0.000000000167 -1717.30614761883 0.000000000013 -1717.30614761883 -0.000000000004 -1717.30614762 25 1.712012482507e+03 -9.488583239290e+03 3.328651512574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 939524096 MDV= 939297995 LenX= 939297995 LenY= 939187330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.60197703e-01 5.88879932e-01 6.89142593e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023757323 -0.023421423 0.001849489 0.016100918 0.010985129 -0.029590931 0.022418097 0.084578252 0.001672497 -0.024159165 -0.083670522 -0.001575397 -0.014244138 -0.027991441 -0.003526808 0.004529313 -0.025108669 0.002885954 0.017336300 0.021783393 0.001425428 -0.014722203 0.021105951 -0.001702003 -0.023630822 -0.007970253 -0.001422134 0.006019740 0.003956366 0.000278199 0.003586300 -0.005881734 0.000360729 0.006714484 0.062151228 -0.001623712 -0.013003208 -0.065048396 -0.000869210 0.022102470 0.061860858 0.001513201 -0.021737352 -0.066092668 -0.002587630 0.001181536 -0.025514395 0.004744860 0.002515558 0.027513060 -0.000339103 -0.005457035 0.011529780 -0.000493708 -0.010668148 -0.007337487 -0.000756755 -0.003060238 0.012509545 -0.000230785 -0.008739204 -0.009159654 -0.000651846 0.011255042 -0.006996871 0.025048824 -0.015744033 0.009987195 0.004456997 0.002072549 0.005483174 0.003577455 0.012367775 0.017117786 0.006071148 -0.004064359 -0.016875920 -0.009293209 0.005511258 0.005969029 0.000758436 0.001400214 -0.005552025 -0.004547501 0.013269312 0.005618467 -0.008236985 0.007023875 0.003094724 0.000528006 0.004589173 -0.006204362 0.000401105 -0.004163053 0.004751582 -0.000375114 -0.005953363 -0.001996547 -0.000485637 0.006736919 -0.004219814 -0.002633845 -0.014297694 0.002102050 -0.001299161 -0.003271370 0.006922475 0.006752772 -0.001201887 -0.006550716 0.005204861 -0.013584712 0.005494639 -0.001122514 0.006700875 -0.001386547 0.000388375 -0.000208053 0.004881746 0.009400030 0.004705125 0.006432661 -0.003425324 -0.003936652 0.001455398 0.005124863 -0.005357944 -0.003456668 0.000904005 0.003299102 0.005170885 0.002031808 0.000877727 -0.003828198 -0.004964920 0.005133648 0.001808937 -0.003624811 0.084578252 0.018020400 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1717.35016512510 -1717.35018616659 -0.000021041493 -1717.35018368416 0.000002482433 -1717.35018630106 -0.000002616895 -1717.35018637429 -0.000000073234 -1717.35018638850 -0.000000014215 -1717.35018639192 -0.000000003411 -1717.35018639195 -0.000000000031 -1717.35018639196 -0.000000000015 -1717.35018639197 -0.000000000005 -1717.35018639 10 1.709996061947e+03 -9.342363436769e+03 3.256649885473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 939524096 MDV= 939297995 LenX= 939297995 LenY= 939187330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74384 1.22401 0.97494 1.00960 1.09052 0.93175 1.79348 1.79130 1.80250 0.22778 0.22809 0.22763 0.80766 0.77875 0.91679 0.76479 0.72732 0.96746 1.13231 0.85942 0.93885 0.91978 1.00644 1.31147 1.11472 0.21122 0.45185 0.34690 1.13249 0.85924 0.96386 0.88491 1.30311 1.05501 1.01804 0.44035 0.24776 0.39996 1.13248 0.85924 0.96312 0.88650 1.29834 1.05656 1.02267 0.44198 0.24502 0.40315 1.13233 0.85934 0.94496 0.90957 1.03989 1.18832 1.20239 0.23911 0.38619 0.36037 1.15910 0.83124 0.82244 0.77251 1.01920 0.97933 1.14012 0.21256 0.19898 0.50393 1.15910 0.83124 0.82160 0.77326 1.04503 0.95088 1.14298 0.28131 0.16141 0.50532 1.17421 0.81379 0.73754 0.49392 0.89283 0.90732 0.84337 -0.09159 -0.26876 0.25251 1.17421 0.81380 0.73655 0.51037 0.89602 0.89680 0.84919 -0.07188 -0.25870 0.25335 1.17434 0.81370 0.75135 0.49081 0.91159 0.92343 0.77702 -0.07822 -0.26832 0.22400 1.17434 0.81371 0.75154 0.49062 0.92359 0.91133 0.77631 -0.05909 -0.28810 0.22335 1.17437 0.81382 0.76143 0.39240 0.93401 0.85373 0.78694 0.01598 0.04718 0.18469 1.17451 0.81365 0.77814 0.38142 0.93367 0.85398 0.71499 0.22239 0.11012 0.19112 1.17451 0.81365 0.77774 0.38163 0.92754 0.85859 0.71707 0.25740 0.06556 0.19156 1.17437 0.81385 0.76159 0.34066 0.91204 0.87289 0.78808 -0.23669 -0.05891 0.16995 1.17434 0.81389 0.76258 0.28159 0.77818 0.92940 0.85066 -0.04363 -0.05968 0.19215 1.17438 0.81383 0.72744 0.80079 0.84234 0.83818 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0.51030 0.19801 0.51018 0.19751 0.51550 0.24889 0.51549 0.24887 0.48757 0.18532 0.45697 0.15586 0.51165 0.27801 0.50744 0.24572 0.45429 0.15278 0.48882 0.19475 0.51038 0.28081 0.50971 0.27277 0.51744 0.23945 0.51144 0.23567 0.51603 0.25962 0.51575 0.25500 0.51556 0.25497 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.008211 -0.292946 -0.304728 -0.309063 -0.262470 -0.639405 -0.672122 0.244862 0.200286 0.280296 0.282405 0.035448 -0.174000 -0.165251 0.462163 0.320520 -0.700431 -0.389430 -0.387594 -0.230306 -0.229651 -0.297456 -0.273669 0.366408 -0.348363 -0.373767 -0.224462 -0.195517 -0.254998 0.291684 0.292308 0.235615 0.235641 0.327108 0.387168 0.210344 0.246842 0.392925 0.316434 0.208805 0.217523 0.243105 0.252894 0.224346 0.229248 0.229464 0.00000 1.06339641e+00 2.91684189e-01 8.99622733e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7029 0.7414 2.2866 3.6172 -156.4775 -167.2145 -173.6862 2.6204 5.0465 3.4380 9.3152 -1.4217 -7.8935 2.6204 5.0465 3.4380 -85.2560 12.8269 1.8842 27.4157 117.1448 -37.8868 24.3091 10.7827 1.1545 29.2799 -19735.9754 -2783.6265 -517.1508 -116.2212 -215.3089 -23.5058 62.1821 143.6285 83.7946 -4104.1355 -3909.0578 -608.5734 179.5749 69.2666 -37.4613 0 -1717.3501864 5.41E-9 1.274E-5 6.9256492,-1.0570205,-5.8686286,1.9482026,3.751929,2.5560764 C01 [X(C22H17Cl1N2O4)] 1.0633964 0.2916842 0.8996227 @ 0.000006014 -0.000019403 -0.000009408 -0.000002077 0.000028266 0.000022431 -0.000009859 -0.000018471 0.000005023 0.000009828 0.000038252 -0.000004480 -0.000002875 -0.000008396 -0.000004572 -0.000009436 -0.000005805 0.000005654 0.000001934 0.000014362 -0.000017072 0.000007744 -0.000010815 -0.000002882 0.000014622 0.000006963 -0.000000678 -0.000001484 -0.000012293 -0.000001963 0.000006349 0.000012650 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-0.000009887 -0.000008864 -0.000005346 -0.000007060 -0.000009261 0.000000933 -0.000006070 -0.000002474 0.000001353 -0.000004771 0.000002610 -0.000005070 -0.000005136 0.000001551 0.000001366 0.000010199 -0.000003567 -0.000001174 0.000002212 0.000004743 -0.000000267 0.000011469 -0.000001631 -0.000002745 0.000009088 0.000004527 391.6993999999997 AuxInfo=1/0/N:29,27,28,21,20,25,26,19,18,23,22,24,11,10,9,8,17,15,12,14,13,16,1,7,6,4,3,5,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:46ClOO1O1ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;s6s8;s3s8s10;s4s9s11;s7s9;s2s12;s1s15s16;s10;s11;s18;s19s20;s2;s5s22;s5;s24;s24;s25;s26;s27s28;s18;s19;s20;s21;s6;s6;s22;s22;s7;s7;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000170490 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C22H17ClN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 391.6993999999997 0 1 AuxInfo=1/0/N:29,27,28,21,20,25,26,19,18,23,22,24,11,10,9,8,17,15,12,14,13,16,1,7,6,4,3,5,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:46ClOO1O1ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;s6s8;s3s8s10;s4s9s11;s7s9;s2s12;s1s15s16;s10;s11;s18;s19s20;s2;s5s22;s5;s24;s24;s25;s26;s27s28;s18;s19;s20;s21;s6;s6;s22;s22;s7;s7;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29109.inp" -scrdir="/scratch/" chk=000170490-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 000170490 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 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000070 0.000020 0.058937 0.019562 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.302416e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2658.3672556072 332 776 332 106 106 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391.6993999999997 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4.771051 4.020504 2.166470 3.440575 1.094285 3.919037 2.190856 3.455490 12.229403 12.730198 14.343144 14.559106 6.627218 8.356009 5.817041 4.545367 9.320414 7.837864 4.517323 4.490555 4.352041 0.000000 9.039403 7.044521 10.947099 13.569835 4.661823 8.470349 11.716370 10.531152 11.295671 12.814461 13.440062 9.099388 11.344819 12.758752 10.774975 8.444388 9.360307 13.716703 14.858857 15.097755 15.630681 6.473859 4.957299 3.432569 2.171405 3.920923 1.095912 3.437335 2.177051 13.377956 15.390303 15.831259 16.721465 7.461409 9.182341 6.968725 6.917909 12.694258 11.516904 4.747721 4.698769 2.485885 5.014880 0.000000 7.926666 7.218882 11.867001 13.021569 4.551054 9.356377 10.810694 10.774115 11.112950 13.214898 13.488174 9.486946 11.888385 12.509980 10.230509 8.443025 8.860348 14.340459 14.837751 15.603715 15.835143 6.949130 5.856735 3.432483 3.927246 2.167255 3.436580 1.095626 2.183070 14.261854 15.137902 16.481551 16.867780 8.483048 10.251157 7.910153 6.866823 11.819748 10.346707 6.127733 6.083284 5.021375 2.520509 4.346451 0.000000 9.447962 8.034805 12.335160 14.357611 5.328987 9.810239 12.298691 11.640691 12.226909 14.017920 14.500887 10.245701 12.590905 13.679071 11.524231 9.401166 10.100553 15.016579 15.901929 16.361160 16.775597 7.614194 6.212080 3.924294 3.449960 3.445593 2.179794 2.185171 1.094869 14.773250 16.334376 17.154481 17.848834 8.827841 10.603482 8.368830 7.802742 13.307568 11.953914 6.219872 6.166845 4.343202 4.363532 2.512289 2.519252 0.000000 C22H17ClN2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391.6993999999997 AuxInfo=1/0/N:29,27,28,21,20,25,26,19,18,23,22,24,11,10,9,8,17,15,12,14,13,16,1,7,6,4,3,5,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:46ClOO1O1ONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;s10;s6s8;s3s8s10;s4s9s11;s7s9;s2s12;s1s15s16;s10;s11;s18;s19s20;s2;s5s22;s5;s24;s24;s25;s26;s27s28;s18;s19;s20;s21;s6;s6;s22;s22;s7;s7;s23;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3928353 0.0588987 0.0524528 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= 22578 NPrTT= 116099 LenC2= 16668 LenP2D= 50660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 8.15D-05 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 299 299 299 300 301 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1716.91530206544 -1716.73405826510 0.181243800338 -1716.44664859893 0.287409666178 -1716.93554524044 -0.488896641518 -1717.24706480557 -0.311519565126 -1717.30142093080 -0.054356125233 -1717.33951094400 -0.038090013200 -1717.34887078954 -0.009359845534 -1717.34970151319 -0.000830723657 -1717.35028178853 -0.000580275340 -1717.35030873565 -0.000026947114 -1717.35033314731 -0.000024411661 -1717.35033207945 0.000001067861 -1717.35033025618 0.000001823267 -1717.35032491305 0.000005343133 -1717.35018007152 0.000144841530 -1717.35019564038 -0.000015568863 -1717.35018520069 0.000010439686 -1717.35019558855 -0.000010387859 -1717.35019622459 -0.000000636036 -1717.35019623198 -0.000000007391 -1717.35019623252 -0.000000000537 -1717.35019623254 -0.000000000022 -1717.35019623254 -0.000000000002 -1717.35019623 24 1.709995980849e+03 -9.342363178084e+03 3.256649745396e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353842 IEndB= 353842 NGot= 939524096 MDV= 939297451 LenX= 939297451 LenY= 939186786 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.40D-14 1.00D-09 XBig12= 3.01D+03 4.78D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.40D-14 1.00D-09 XBig12= 9.52D+02 3.40D+00. 138 vectors produced by pass 2 Test12= 2.40D-14 1.00D-09 XBig12= 2.64D+00 1.53D-01. 138 vectors produced by pass 3 Test12= 2.40D-14 1.00D-09 XBig12= 2.27D-03 3.74D-03. 115 vectors produced by pass 4 Test12= 2.40D-14 1.00D-09 XBig12= 7.28D-07 4.87D-05. 28 vectors produced by pass 5 Test12= 2.40D-14 1.00D-09 XBig12= 8.34D-11 4.63D-07. 3 vectors produced by pass 6 Test12= 2.40D-14 1.00D-09 XBig12= 1.13D-14 7.88D-09. InvSVY: IOpt=1 It= 1 EMax= 8.53D-14 Solved reduced A of dimension 698 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 320.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 515.304 -22.274 306.517 1.420 -13.717 138.487 1088.738 -43.927 776.269 -6.025 -36.298 234.260 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7650.600S Wed Sep 6 13:03:21 2017 -100.73394 -18.81382 -18.80009 -18.74861 -18.74846 -14.01814 -14.01748 -9.99694 -9.98865 -9.98450 -9.98429 -9.98426 -9.97931 -9.97807 -9.97726 -9.97059 -9.93040 -9.92960 -9.92458 -9.92418 -9.91809 -9.91780 -9.91397 -9.91322 -9.91273 -9.91249 -9.91198 -9.90739 -9.90575 -9.21282 -7.03851 -7.02487 -7.02456 -0.99286 -0.97661 -0.93948 -0.93715 -0.87058 -0.85689 -0.80938 -0.79440 -0.77992 -0.77088 -0.73877 -0.71681 -0.69134 -0.68658 -0.68220 -0.67523 -0.66582 -0.62124 -0.60142 -0.59256 -0.57885 -0.55770 -0.55243 -0.54111 -0.52681 -0.52312 -0.51438 -0.49905 -0.49603 -0.47493 -0.46745 -0.45048 -0.44937 -0.43713 -0.43532 -0.43059 -0.42026 -0.41692 -0.41361 -0.40971 -0.40188 -0.39670 -0.38873 -0.38661 -0.38411 -0.37933 -0.37424 -0.36604 -0.36574 -0.35489 -0.34998 -0.34256 -0.33406 -0.32865 -0.32680 -0.32232 -0.31781 -0.31068 -0.30553 -0.30149 -0.29869 -0.28919 -0.28378 -0.26766 -0.24805 -0.23481 -0.23361 -0.23204 -0.23133 -0.21415 -0.20703 -0.20014 -0.17559 -0.12635 -0.07854 -0.05669 -0.04511 -0.04322 -0.03128 -0.03000 0.00670 0.01888 0.02630 0.04442 0.05789 0.07866 0.08811 0.09157 0.09825 0.10015 0.10445 0.11000 0.12437 0.12636 0.12799 0.13281 0.13718 0.13865 0.14604 0.15205 0.15554 0.15791 0.15881 0.16079 0.16669 0.17184 0.17387 0.18349 0.19327 0.19748 0.20616 0.20772 0.21136 0.21172 0.21580 0.22831 0.23188 0.24087 0.24793 0.25435 0.25907 0.26276 0.26806 0.27146 0.27551 0.27666 0.28324 0.28546 0.28769 0.29125 0.29414 0.30190 0.30306 0.30337 0.30663 0.32218 0.32892 0.33103 0.33438 0.34451 0.34767 0.34957 0.35473 0.35661 0.36008 0.36554 0.36670 0.36825 0.37323 0.37473 0.37887 0.37931 0.38084 0.38511 0.39073 0.39223 0.39630 0.39874 0.40114 0.40862 0.41527 0.42086 0.42306 0.42931 0.43121 0.43332 0.44416 0.44933 0.46223 0.46700 0.47373 0.47740 0.48194 0.48347 0.48579 0.49165 0.49914 0.50630 0.52422 0.52770 0.53438 0.53934 0.54842 0.55964 0.58393 0.58540 0.59631 0.59902 0.61377 0.61957 0.62723 0.63118 0.63578 0.64362 0.64786 0.65129 0.65965 0.67726 0.68431 0.69053 0.70259 0.71930 0.72796 0.73525 0.76082 0.76490 0.79646 0.81169 0.82054 0.83031 0.83497 0.83744 0.85544 0.86711 0.87550 0.88083 0.89352 0.90437 0.92108 0.92406 0.93110 0.93346 0.94709 0.95296 0.97526 0.97775 0.99170 1.00375 1.00963 1.03493 1.03836 1.04393 1.04884 1.05315 1.06852 1.07995 1.09034 1.09642 1.11755 1.12513 1.12793 1.13989 1.15696 1.16071 1.17019 1.17456 1.18435 1.20630 1.22785 1.23647 1.24452 1.26448 1.27442 1.28056 1.32112 1.32344 1.35383 1.38590 1.41121 1.48241 1.48428 1.51042 1.66247 1.73805 1.76323 1.80508 5.86439 5.89041 5.94698 8.84149 22.22319 22.27259 22.43299 22.47675 22.50030 22.52334 22.54848 22.56826 22.57417 22.58001 22.59570 22.62240 22.62516 22.65089 22.66562 22.70071 22.71653 22.72900 22.73619 22.76456 22.78746 22.80226 31.48428 31.51024 41.53798 41.54732 41.55640 41.57782 217.74957 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.008188 -0.292977 -0.304725 -0.309070 -0.262504 -0.639368 -0.672120 0.244904 0.200300 0.280317 0.282482 0.035280 -0.174031 -0.165211 0.462157 0.320646 -0.700514 -0.389503 -0.387641 -0.230298 -0.229644 -0.297472 -0.273548 0.366441 -0.348443 -0.373730 -0.224459 -0.195519 -0.254999 0.291711 0.292322 0.235607 0.235636 0.327111 0.387167 0.210338 0.246852 0.392923 0.316435 0.208764 0.217503 0.243112 0.252890 0.224349 0.229253 0.229468 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl O O O O N N C C C C C C C C C C C C C C C C C C C C C C -0.008188 -0.292977 -0.304725 -0.309070 -0.262504 0.074910 0.037238 0.244904 0.200300 0.280317 0.282482 0.035280 -0.174031 -0.165211 0.462157 0.320646 -0.700514 -0.097792 -0.095320 0.005310 0.005992 0.159718 0.152718 0.366441 -0.105331 -0.120840 -0.000110 0.033734 -0.025531 0.00000 -1.05538744e+00 -2.39919357e-01 9.23978694e-01 5.15303892e+02 -2.22742833e+01 3.06516767e+02 1.41992606e+00 -1.37169061e+01 1.38487474e+02 -0.0006 0.0001 0.0009 1.2732 4.5956 8.4765 12.1564 17.3269 27.4757 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9922 17.2360 27.4395 37.8730 51.8193 73.8835 90.0092 108.0771 114.6973 134.0856 155.6886 160.7507 177.1331 203.2790 227.7472 232.8890 240.5261 244.0610 278.5518 305.7841 340.7478 342.8430 354.3220 368.5732 394.5321 408.6771 411.5243 424.4858 427.2499 430.8943 449.0856 454.8053 487.0816 502.4570 520.0357 531.1588 540.6175 559.8243 591.4547 592.5030 610.1697 623.4705 659.4933 665.4764 680.8435 691.9835 695.9371 724.2094 736.9031 757.7289 762.3069 775.1164 807.7495 819.5623 829.8536 834.7747 855.8522 860.5881 864.9502 890.0637 894.7818 905.0797 932.9138 960.7159 975.7455 982.9991 983.6440 997.1008 1007.1627 1013.2949 1018.9348 1023.5111 1032.1101 1045.0628 1085.4021 1087.9317 1105.4090 1122.7853 1140.8085 1161.5053 1168.1321 1170.8787 1182.4719 1194.1520 1203.9002 1218.8517 1257.2666 1259.3578 1296.9905 1316.5880 1340.9758 1349.6561 1364.6444 1377.4981 1382.4120 1391.2664 1397.8297 1406.5984 1434.7589 1443.9979 1450.3912 1455.5961 1459.7618 1466.6132 1481.8417 1488.4893 1518.5348 1533.7426 1545.7998 1567.8316 1592.8381 1593.0409 1609.5964 1612.6909 1624.2472 2953.4406 2996.9882 3016.4792 3083.9442 3129.2521 3133.2260 3138.1716 3150.7287 3154.8478 3163.6066 3164.6108 3172.1174 3173.8669 3196.9968 3258.6632 3604.9122 3610.6627 6.1448 6.2218 4.4005 6.0985 9.8516 5.4504 6.2149 4.9804 7.2647 5.0977 5.2890 6.9516 8.0813 4.6777 6.5127 5.4516 2.9807 3.8324 12.4187 5.8442 5.3308 6.5681 4.8658 4.7558 6.6493 4.0426 3.0379 5.4848 3.7172 6.1238 9.3266 4.7953 7.9614 2.8723 5.5308 6.1006 1.2424 6.5446 1.7552 2.0949 6.4188 5.3589 6.6203 6.1184 5.0679 2.2303 4.3605 5.7327 2.5648 1.7387 3.6619 7.4532 1.8784 1.4125 1.1523 2.8043 1.1080 2.9429 6.7451 1.4859 6.4402 3.2468 1.9085 1.3666 4.3658 4.6715 1.3862 1.3870 3.5198 1.3563 2.7842 2.2005 2.0932 2.4497 1.5377 2.3424 2.2489 2.9475 2.1282 2.0289 1.0813 1.1209 1.1670 2.5986 1.1117 3.6212 1.6082 1.1875 4.1908 1.3272 3.0646 3.5465 1.5630 5.6982 2.9377 3.1190 2.4427 6.4651 3.2577 2.2769 2.9345 1.1403 1.1407 2.6586 2.0559 5.9861 6.0974 4.7383 2.4312 1.8028 3.7964 6.2032 6.5079 6.2926 8.1882 1.0563 1.0635 1.1030 1.1026 1.0848 1.0862 1.0888 1.0907 1.0924 1.0959 1.0943 1.0994 1.1006 1.0655 1.0618 1.0873 1.0894 0.0004 0.0011 0.0020 0.0052 0.0156 0.0175 0.0297 0.0343 0.0563 0.0540 0.0755 0.1058 0.1494 0.1139 0.1990 0.1742 0.1016 0.1345 0.5677 0.3220 0.3647 0.4549 0.3599 0.3806 0.6098 0.3978 0.3031 0.5823 0.3998 0.6699 1.1082 0.5844 1.1129 0.4273 0.8813 1.0141 0.2139 1.2085 0.3618 0.4333 1.4080 1.2273 1.6965 1.5964 1.3841 0.6292 1.2443 1.7715 0.8206 0.5882 1.2537 2.6383 0.7221 0.5590 0.4676 1.1514 0.4782 1.2841 2.9732 0.6936 3.0380 1.5670 0.9787 0.7431 2.4490 2.6596 0.7902 0.8125 2.1036 0.8205 1.7031 1.3582 1.3137 1.5764 1.0674 1.6335 1.6191 2.1893 1.6319 1.6127 0.8693 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