Gaussian 09 GINC-KIMIK2070 CBGUSER 000146064 EM64L-G09RevD.01 21-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 302.2437999999998 0 1 AuxInfo=1/0/N:19,20,22,17,16,13,12,15,14,18,9,8,11,10,21,7,6,5,2,3,4,1/E:(1,2)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1/rA:41SO1O1ONNN2C3C3C3C3C3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s8;s1s8;s5s9;s8;s9;s10;s11;s13s14;s12s15;s6;s5;s5;s4s7s18;s4;s12;s13;s14;s15;s16;s17;s6;s18;s18;s19;s19;s19;s20;s20;s20;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31594.inp" -scrdir="/scratch/" chk=000146064.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 000146064 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 20 22 22 22 2 3 6 10 21 22 11 19 20 18 29 21 38 9 10 12 11 13 14 15 17 23 16 24 16 25 17 26 27 28 21 30 31 32 33 34 35 36 37 39 40 41 1.4536 1.4533 1.7066 1.7575 1.3581 1.4337 1.4165 1.4463 1.4463 1.4699 1.0273 1.2917 1.02 1.4152 1.4044 1.4043 1.4044 1.4044 1.3952 1.3953 1.3951 1.0825 1.3952 1.084 1.3917 1.0856 1.3917 1.0869 1.0862 1.0863 1.4941 1.0932 1.0938 1.0948 1.0955 1.0956 1.0949 1.0959 1.0959 1.0937 1.0928 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 21 11 11 19 1 1 18 21 9 9 10 8 8 11 1 1 8 5 5 9 8 8 17 9 9 16 10 10 16 11 11 17 13 13 14 12 12 15 6 6 6 21 21 30 5 5 5 32 32 33 5 5 5 35 35 36 4 4 7 4 4 4 39 39 40 1 1 1 1 1 1 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 3 6 10 6 10 10 22 19 20 20 18 29 29 38 10 12 12 11 13 13 8 14 14 9 15 15 17 23 23 16 24 24 16 25 25 17 26 26 14 27 27 15 28 28 21 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 7 18 18 39 40 41 40 41 41 119.7814 108.9464 108.3441 108.9129 107.3325 102.071 117.215 120.21 120.2118 119.5751 120.055 119.5755 116.7815 112.9897 119.2777 119.2793 121.443 119.2737 119.2783 121.448 122.8213 116.5081 120.6706 121.5792 117.7395 120.6813 120.6775 123.9269 115.3582 120.678 122.9535 116.3179 120.0567 122.4173 117.5258 120.0363 121.0944 118.8662 120.0388 119.9536 120.0057 120.0518 119.989 119.956 106.8329 111.7062 109.594 110.8907 109.5303 108.269 110.86 111.029 111.0922 108.7117 107.6431 107.3635 111.0396 113.0038 109.5567 108.8878 107.3852 106.7286 124.234 112.2327 123.5242 107.5867 111.2282 110.3544 107.9632 108.1125 111.4362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 10 10 2 2 3 3 6 6 22 22 21 21 21 19 19 20 20 11 11 11 20 20 20 11 11 11 19 19 19 1 1 1 29 29 29 38 38 10 10 12 12 9 9 12 12 9 9 10 10 8 8 13 13 8 8 11 11 1 1 8 8 5 5 9 9 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 26 6 6 30 30 31 31 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 6 6 6 6 6 6 10 10 10 10 10 10 21 21 22 22 22 11 11 11 11 19 19 19 19 19 19 20 20 20 20 20 20 18 18 18 18 18 18 21 21 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 17 17 17 17 21 21 21 21 21 21 18 29 18 29 18 29 8 14 8 14 8 14 7 18 39 40 41 9 15 9 15 32 33 34 32 33 34 35 36 37 35 36 37 21 30 31 21 30 31 4 18 11 13 11 13 1 14 1 14 17 23 17 23 5 15 5 15 16 24 16 24 16 25 16 25 17 26 17 26 15 28 15 28 14 27 14 27 13 27 13 27 12 28 12 28 4 7 4 7 4 7 -174.4374 -16.472 53.2845 -148.7501 -60.0008 97.9646 44.8841 -135.1236 175.5505 -4.4571 -69.9952 109.9971 1.0679 -179.9985 177.0745 59.0272 -65.187 119.9911 -60.0013 -60.6542 119.3534 76.2291 -44.7219 -164.1264 -103.1297 135.9194 16.5149 117.8382 -4.853 -123.7127 -62.8031 174.5058 55.6461 90.357 -31.0703 -151.0598 -68.2053 170.3675 50.3779 -0.5455 -179.3613 -179.9793 0.0188 -0.0151 179.983 179.9765 -0.0156 0.0132 -179.9789 0.0117 -177.6607 179.9751 2.3026 -179.9854 0.0067 0.0166 -179.9913 -0.0174 177.2979 179.9806 -2.7041 -179.982 -0.155 0.0105 179.8375 179.9978 -0.6486 0.0053 179.359 0.0003 -179.3441 177.8632 -1.4812 0.0123 179.5096 -177.4745 2.0228 -0.0087 -179.5057 -179.8441 0.6589 -0.0089 179.3357 -179.3769 -0.0323 61.2306 -119.827 -176.8271 2.1153 -57.3941 121.5484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 76763 LenC2= 13742 LenP2D= 43764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.70D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00184 0.00400 0.00630 0.00697 0.00924 0.00940 0.01283 0.01481 0.01706 0.01872 0.01904 0.02001 0.02029 0.02082 0.02114 0.02118 0.02139 0.02154 0.02171 0.02178 0.02191 0.02199 0.02267 0.02622 0.03182 0.03310 0.03544 0.05167 0.06582 0.07228 0.07464 0.07532 0.07667 0.09110 0.10054 0.10630 0.10703 0.10776 0.10882 0.13241 0.14201 0.14751 0.15239 0.15498 0.15731 0.15797 0.15923 0.15968 0.15988 0.16000 0.16011 0.16028 0.16048 0.16100 0.16167 0.16186 0.16825 0.17881 0.18847 0.19622 0.21288 0.21914 0.22089 0.22181 0.22888 0.23083 0.23724 0.24706 0.24833 0.24940 0.25258 0.25674 0.28048 0.30300 0.31690 0.33323 0.33722 0.34024 0.34154 0.34216 0.34242 0.34259 0.34355 0.34427 0.34446 0.34540 0.34687 0.34891 0.35189 0.35248 0.35278 0.35321 0.35662 0.35901 0.37267 0.37614 0.38861 0.39612 0.40425 0.42131 0.42897 0.43576 0.43686 0.44354 0.44836 0.45376 0.45767 0.46228 0.46357 0.46478 0.47512 0.48827 0.54445 0.62721 0.70626 0.83413 RFO step: Lambda=-2.91411353D-08. 1 2 0.00063149 0.00000021 0.00000016 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 3.06765 3.07099 3.50976 3.63276 2.67844 2.77685 2.68585 2.78091 2.79810 2.78486 1.95628 2.44853 1.96181 2.75398 2.70999 2.70891 2.75274 2.70896 2.62494 2.66300 2.63833 2.06735 2.63988 2.06682 2.69582 2.06933 2.68953 2.06731 2.06802 2.07050 2.88875 2.08365 2.09236 2.10740 2.08322 2.08795 2.09055 2.07880 2.10492 2.07651 2.09121 2.09134 2.13089 1.82362 1.93057 1.82234 1.84900 1.89493 2.04996 2.06517 2.08534 1.96643 2.00733 1.88278 1.99258 2.03701 2.02301 2.09151 2.16818 2.07873 2.07717 2.12584 2.11899 1.98869 2.17547 2.09171 2.11913 2.07135 2.08439 2.09164 2.10464 2.12594 2.06706 2.08886 2.06309 2.09335 2.12646 2.11373 2.09334 2.07584 2.09531 2.10345 2.08437 2.12103 2.08632 2.07566 2.02709 1.90415 1.86316 1.90254 1.89652 1.86352 1.97873 1.92242 1.89830 1.89603 1.87798 1.88792 1.93006 1.93467 1.93810 1.89179 1.88442 1.88302 2.25149 1.90669 2.12453 1.83163 1.93364 1.93708 1.91471 1.92174 1.92315 3.05644 -0.98065 0.80030 3.04640 -1.16621 1.07989 0.74469 -2.40494 3.08771 -0.06191 -1.24671 1.88685 0.06405 -3.11083 3.07704 1.01171 -1.13072 2.72772 -0.36538 -1.04450 2.14559 1.35067 -0.77794 -2.84420 -1.20104 2.95354 0.88728 2.56164 0.46301 -1.62991 -1.17735 3.00720 0.91428 1.47568 -0.68217 -2.68986 -0.71457 -2.87242 1.40307 0.02276 -3.08189 -3.07871 0.11980 0.09478 -2.98989 3.05525 -0.07743 -0.11981 3.03070 -0.01457 3.05133 -3.12147 -0.05556 3.07682 -0.11194 -0.12334 2.97108 -0.08004 3.00622 3.12007 -0.07685 3.13830 0.02234 -0.01162 -3.12759 -3.13847 -0.02224 0.05106 -3.11589 -0.04915 3.11289 -3.11448 0.04756 -0.01243 3.11813 -3.09802 0.03253 0.05864 -3.07204 -3.10910 0.04341 0.03088 -3.13104 -3.08561 0.03566 0.54151 -2.63049 2.70019 -0.47181 -1.55828 1.55290 -0.00001 0.00008 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00007 0.00000 -0.00003 -0.00002 0.00011 0.00004 0.00000 -0.00004 -0.00005 -0.00005 -0.00011 -0.00012 0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00004 0.00000 -0.00004 -0.00004 0.00004 -0.00001 0.00000 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0.00000 -0.00007 -0.00001 0.00008 0.00000 -0.00008 -0.00001 0.00003 0.00001 0.00006 0.00001 -0.00019 0.00002 -0.00019 -0.00004 -0.00025 0.00003 0.00013 0.00003 0.00013 0.00010 0.00020 0.00038 0.00033 -0.00050 -0.00049 -0.00049 -0.00008 -0.00004 0.00006 0.00009 -0.00004 -0.00005 -0.00006 -0.00018 -0.00019 -0.00021 -0.00030 -0.00033 -0.00031 -0.00017 -0.00020 -0.00018 -0.00028 -0.00020 -0.00025 -0.00003 0.00004 0.00000 -0.00010 -0.00003 -0.00006 0.00000 -0.00016 -0.00010 0.00019 0.00007 0.00030 0.00019 0.00014 0.00004 0.00003 -0.00007 0.00012 0.00008 0.00006 0.00003 -0.00006 -0.00010 0.00000 -0.00004 -0.00019 -0.00008 -0.00009 0.00003 -0.00002 -0.00006 0.00001 -0.00003 -0.00005 -0.00002 0.00005 0.00008 0.00005 0.00005 0.00009 0.00009 0.00002 0.00002 -0.00009 -0.00009 -0.00003 -0.00006 0.00001 -0.00002 0.00116 0.00111 0.00110 0.00104 0.00121 0.00116 -0.00003 0.00013 0.00026 -0.00022 0.00004 0.00006 0.00000 0.00001 0.00004 0.00009 0.00004 0.00000 0.00001 0.00000 0.00006 0.00001 0.00003 0.00000 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00004 -0.00013 -0.00004 -0.00001 0.00000 0.00015 -0.00002 0.00002 0.00002 -0.00005 -0.00009 -0.00022 -0.00018 -0.00005 0.00005 -0.00001 -0.00004 0.00003 0.00000 -0.00003 0.00007 0.00002 -0.00009 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00006 -0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00013 0.00001 0.00011 0.00004 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00003 -0.00006 0.00009 -0.00002 -0.00004 -0.00003 0.00000 0.00003 0.00006 0.00046 -0.00004 0.00049 -0.00002 0.00042 -0.00008 -0.00018 0.00010 -0.00015 0.00012 -0.00009 0.00018 0.00046 0.00047 -0.00089 -0.00085 -0.00088 -0.00002 0.00002 -0.00005 -0.00001 0.00004 0.00002 0.00004 0.00005 0.00003 0.00004 -0.00020 -0.00019 -0.00018 -0.00020 -0.00020 -0.00019 -0.00048 -0.00047 -0.00046 0.00007 0.00008 0.00009 -0.00006 -0.00008 -0.00010 -0.00005 -0.00014 -0.00009 0.00039 0.00008 0.00043 0.00013 0.00011 0.00004 0.00007 0.00000 0.00012 0.00008 0.00007 0.00003 -0.00002 -0.00003 0.00003 0.00002 -0.00032 -0.00025 -0.00003 0.00003 -0.00003 -0.00005 0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00005 0.00007 0.00007 0.00009 0.00009 -0.00005 -0.00005 -0.00011 -0.00011 -0.00005 -0.00005 -0.00003 -0.00003 0.00112 0.00113 0.00111 0.00113 0.00123 0.00124 3.06762 3.07112 3.51002 3.63254 2.67849 2.77692 2.68585 2.78092 2.79814 2.78494 1.95632 2.44853 1.96182 2.75398 2.71004 2.70892 2.75277 2.70896 2.62497 2.66301 2.63833 2.06734 2.63989 2.06682 2.69580 2.06933 2.68954 2.06731 2.06802 2.07051 2.88872 2.08364 2.09236 2.10741 2.08322 2.08795 2.09055 2.07879 2.10492 2.07651 2.09119 2.09133 2.13093 1.82349 1.93053 1.82234 1.84900 1.89508 2.04995 2.06520 2.08536 1.96638 2.00724 1.88256 1.99240 2.03695 2.02306 2.09150 2.16814 2.07875 2.07717 2.12580 2.11906 1.98872 2.17537 2.09171 2.11916 2.07133 2.08439 2.09165 2.10462 2.12593 2.06709 2.08885 2.06314 2.09331 2.12644 2.11374 2.09336 2.07582 2.09532 2.10346 2.08436 2.12104 2.08633 2.07564 2.02706 1.90415 1.86303 1.90254 1.89663 1.86356 1.97873 1.92245 1.89828 1.89603 1.87799 1.88790 1.93007 1.93467 1.93808 1.89178 1.88444 1.88303 2.25146 1.90663 2.12462 1.83161 1.93360 1.93705 1.91471 1.92177 1.92321 3.05690 -0.98069 0.80079 3.04638 -1.16579 1.07981 0.74451 -2.40484 3.08756 -0.06179 -1.24680 1.88704 0.06451 -3.11035 3.07615 1.01086 -1.13160 2.72770 -0.36536 -1.04455 2.14558 1.35071 -0.77792 -2.84417 -1.20099 2.95356 0.88732 2.56144 0.46282 -1.63009 -1.17756 3.00700 0.91409 1.47520 -0.68264 -2.69032 -0.71450 -2.87234 1.40317 0.02269 -3.08197 -3.07881 0.11975 0.09464 -2.98999 3.05563 -0.07734 -0.11938 3.03083 -0.01446 3.05137 -3.12140 -0.05556 3.07694 -0.11186 -0.12327 2.97111 -0.08006 3.00619 3.12010 -0.07683 3.13798 0.02208 -0.01166 -3.12756 -3.13850 -0.02228 0.05107 -3.11590 -0.04917 3.11287 -3.11443 0.04761 -0.01236 3.11820 -3.09794 0.03262 0.05859 -3.07209 -3.10921 0.04330 0.03083 -3.13109 -3.08563 0.03563 0.54263 -2.62936 2.70131 -0.47069 -1.55705 1.55414 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000008 0.002883 0.000631 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.122813e-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 1 1 1 1 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 20 22 22 22 2 3 6 10 21 22 11 19 20 18 29 21 38 9 10 12 11 13 14 15 17 23 16 24 16 25 17 26 27 28 21 30 31 32 33 34 35 36 37 39 40 41 1.6233 1.6251 1.8573 1.9224 1.4174 1.4694 1.4213 1.4716 1.4807 1.4737 1.0352 1.2957 1.0381 1.4573 1.4341 1.4335 1.4567 1.4335 1.3891 1.4092 1.3961 1.094 1.397 1.0937 1.4266 1.095 1.4232 1.094 1.0943 1.0957 1.5287 1.1026 1.1072 1.1152 1.1024 1.1049 1.1063 1.1001 1.1139 1.0988 1.1066 1.1067 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 6 21 11 11 19 1 1 18 21 9 9 10 8 8 11 1 1 8 5 5 9 8 8 17 9 9 16 10 10 16 11 11 17 13 13 14 12 12 15 6 6 6 21 21 30 5 5 5 32 32 33 5 5 5 35 35 36 4 4 7 4 4 4 39 39 40 1 1 1 1 1 1 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 3 6 10 6 10 10 22 19 20 20 18 29 29 38 10 12 12 11 13 13 8 14 14 9 15 15 17 23 23 16 24 24 16 25 25 17 26 26 14 27 27 15 28 28 21 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 7 18 18 39 40 41 40 41 41 122.0911 104.4859 110.6133 104.4125 105.9397 108.5716 117.4541 118.3256 119.4811 112.6679 115.0116 107.8752 114.1663 116.7118 115.9102 119.8349 124.2273 119.1022 119.0129 121.8015 121.4093 113.9437 124.6452 119.8461 121.4174 118.6796 119.4269 119.8422 120.5868 121.8076 118.4339 119.683 118.2061 119.9401 121.8369 121.108 119.9395 118.9369 120.0526 120.5187 119.4257 121.5262 119.5373 118.9264 116.1436 109.0996 106.7511 109.0073 108.6627 106.772 113.3729 110.1467 108.7644 108.6345 107.6004 108.1697 110.5845 110.8484 111.0451 108.3915 107.9691 107.8894 129.0009 109.2451 121.7266 104.9447 110.7894 110.9867 109.7049 110.1076 110.1884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 10 10 2 2 3 3 6 6 22 22 21 21 21 19 19 20 20 11 11 11 20 20 20 11 11 11 19 19 19 1 1 1 29 29 29 38 38 10 10 12 12 9 9 12 12 9 9 10 10 8 8 13 13 8 8 11 11 1 1 8 8 5 5 9 9 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 26 6 6 30 30 31 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 6 6 6 6 6 6 10 10 10 10 10 10 21 21 22 22 22 11 11 11 11 19 19 19 19 19 19 20 20 20 20 20 20 18 18 18 18 18 18 21 21 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 17 17 17 17 21 21 21 21 21 18 29 18 29 18 29 8 14 8 14 8 14 7 18 39 40 41 9 15 9 15 32 33 34 32 33 34 35 36 37 35 36 37 21 30 31 21 30 31 4 18 11 13 11 13 1 14 1 14 17 23 17 23 5 15 5 15 16 24 16 24 16 25 16 25 17 26 17 26 15 28 15 28 14 27 14 27 13 27 13 27 12 28 12 28 4 7 4 7 4 175.1209 -56.187 45.8539 174.5459 -66.819 61.873 42.6675 -137.7926 176.9127 -3.5474 -71.4313 108.1086 3.67 -178.2372 176.3013 57.9667 -64.7852 156.2868 -20.9348 -59.8452 122.9332 77.3876 -44.5729 -162.9609 -68.8143 169.2252 50.8372 146.7713 26.5285 -93.3872 -67.4573 172.2999 52.3842 84.5501 -39.0853 -154.1177 -40.9421 -164.5775 80.3901 1.3038 -176.5792 -176.3969 6.8643 5.4306 -171.3082 175.0527 -4.4362 -6.8647 173.6464 -0.835 174.8283 -178.8469 -3.1836 176.2888 -6.4138 -7.067 170.2304 -4.5861 172.2439 178.7668 -4.4032 179.8113 1.2798 -0.666 -179.1975 -179.8212 -1.274 2.9257 -178.5271 -2.8163 178.3553 -178.4466 2.725 -0.7124 178.6555 -177.5038 1.8641 3.3598 -176.015 -178.138 2.4872 1.7693 -179.3953 -176.7922 2.0432 31.0263 -150.7162 154.7095 -27.0329 -89.2828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2437999999998 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8.428410 8.166915 4.976249 3.789800 6.215979 2.484043 5.169668 4.311845 6.554899 2.891403 5.706298 4.302724 8.795767 0.000000 7.198135 7.889942 8.092647 5.624809 1.480691 7.508479 6.295345 4.491210 3.144352 5.397910 2.506773 5.184894 3.155373 5.408156 3.621308 4.408714 4.828322 7.480100 2.457140 0.000000 3.588437 4.928920 4.044478 1.417372 6.512127 2.548290 1.295706 4.027206 4.661734 3.516582 5.603420 4.601834 4.916157 3.818674 6.000916 4.563075 5.570850 1.528661 7.844225 6.282398 0.000000 5.001600 5.966309 5.947017 1.469447 4.962270 4.169580 2.926311 3.855485 3.956014 4.212122 4.281668 4.200244 4.525061 4.713604 4.588989 4.879588 4.564190 3.781344 6.113302 4.593534 2.467524 0.000000 2.828119 2.298650 4.435615 3.965618 5.396311 3.277192 5.793245 2.193733 3.491971 2.795176 3.975040 1.093992 4.673141 4.176005 3.452070 4.949690 2.168046 4.489043 6.229835 6.256900 4.688873 4.696418 0.000000 5.794031 6.599372 6.357294 5.582894 2.568854 6.644053 5.747791 3.472725 2.178127 3.875768 2.737193 4.663745 1.093712 3.436609 4.121489 2.158919 4.895618 6.674148 3.863988 2.620954 5.788671 5.129239 5.614547 0.000000 2.833569 4.192099 2.364354 4.680576 6.254454 4.010595 4.062390 3.478252 3.961622 2.155671 5.417748 4.687880 3.447701 1.095042 6.212416 2.209591 5.904609 3.937244 7.635883 6.404300 3.990488 5.367072 4.859127 4.355124 0.000000 6.638068 6.520137 8.063137 5.767320 2.709152 6.935355 7.607504 3.938751 3.463995 5.370757 2.172886 3.435737 4.684627 6.221552 1.093975 5.918953 2.174641 7.595850 2.563257 3.859435 6.907970 5.249953 4.335287 4.843455 7.292396 0.000000 4.972391 6.126692 4.887002 5.630211 4.963835 6.014298 4.945467 3.972752 3.464661 3.406351 4.692105 5.399403 2.168361 2.183272 5.907783 1.094349 6.190917 5.812690 6.317724 4.872244 5.225513 5.658674 6.022142 2.494505 2.542285 6.843315 0.000000 5.267911 4.716013 6.858635 5.133116 4.642570 5.465750 7.291988 3.437979 3.940063 4.685051 3.446519 2.158229 5.363783 5.921032 2.175909 6.196114 1.095662 6.487202 4.924812 5.724556 6.268786 5.238311 2.493399 5.968356 6.833110 2.482742 7.266227 0.000000 2.387786 2.894765 3.631731 2.359275 6.776852 1.035220 4.000294 3.454886 4.710195 3.219880 5.488728 3.209809 5.534325 4.311600 5.304702 5.387203 4.289846 2.119559 7.878205 7.115010 2.725329 3.709222 2.707076 6.562245 4.610244 6.195024 6.328029 4.643094 0.000000 2.838848 4.282464 2.521635 3.308465 7.922387 2.109711 2.618220 4.733311 5.676713 3.661482 6.882985 5.325014 5.767565 3.792759 7.261041 4.970359 6.583940 1.102618 9.288075 7.884397 2.156498 4.568892 5.077658 6.755535 3.414643 8.275014 5.493194 7.233841 2.995794 0.000000 3.716781 4.793465 3.942988 2.894681 8.383878 2.082850 2.974806 5.340462 6.342888 4.644280 7.300005 5.557739 6.730521 5.130739 7.428127 6.220241 6.648075 1.107230 9.650050 8.323591 2.155459 4.244114 5.206830 7.703594 4.997872 8.329028 6.876477 7.106886 2.568112 1.773785 0.000000 8.326463 8.500837 9.563201 6.957244 2.170559 8.626652 8.368387 5.423754 4.373371 6.737467 2.958650 5.414307 5.069810 7.205272 2.998510 6.459902 4.380477 8.988160 1.115188 2.842052 7.991422 6.019359 6.437845 4.719728 8.294100 2.362550 7.133378 4.836438 7.973230 9.590066 9.752789 0.000000 7.859173 7.873951 9.041034 7.362303 2.120934 8.529485 8.698077 4.970607 3.940485 6.243587 2.677796 5.010469 4.576671 6.676666 2.785522 5.926655 4.073174 9.062547 1.102392 3.403218 8.265694 6.703655 6.009457 4.234820 7.753303 2.402345 6.583925 4.591845 7.975293 9.538841 9.941925 1.801266 0.000000 8.745533 9.042274 9.777381 7.762625 2.105336 9.315545 8.757874 5.826265 4.521842 6.964077 3.379281 6.167759 4.745323 7.123193 3.972073 6.106773 5.377227 9.590424 1.104894 2.627666 8.569740 6.846928 7.239932 4.064163 8.172310 3.660260 6.554009 6.022572 8.821398 10.018536 10.467487 1.791532 1.787652 0.000000 7.980972 8.713563 8.748079 6.584210 2.137313 8.410131 6.985513 5.320090 3.897788 6.114565 3.368587 6.118058 3.571970 5.924177 4.538433 4.741606 5.786531 8.322757 2.788566 1.106270 7.113092 5.556341 7.194186 2.739099 6.865870 4.714493 4.983337 6.690703 8.088614 8.630530 9.197223 3.327384 3.718450 2.502226 0.000000 6.485816 7.354605 7.270823 4.821342 2.135873 6.733311 5.249314 4.012952 2.763342 4.710085 2.631555 4.897562 2.580697 4.608877 3.850486 3.653107 4.824798 6.569412 3.408503 1.100051 5.330086 3.838452 5.912622 2.250342 5.548066 4.335393 4.112708 5.801376 6.433124 6.921259 7.419864 3.792513 4.240311 3.677684 1.789375 0.000000 7.785723 8.446198 8.768780 5.723750 2.148885 7.866219 6.565239 5.109381 3.905199 6.096067 3.069321 5.602361 4.132329 6.235431 3.865141 5.352792 5.084787 7.801585 2.682024 1.113876 6.526266 4.511751 6.650023 3.707380 7.226592 3.883663 5.856997 5.853461 7.370982 8.319421 8.542030 2.612524 3.738510 2.877290 1.795789 1.789866 0.000000 5.227324 6.660409 5.455711 2.660160 6.356983 4.509315 1.038145 4.957595 5.025235 4.580706 5.850467 5.807526 4.886227 4.402684 6.565638 4.597812 6.553382 3.397550 7.721913 5.689860 1.991452 2.569690 6.188709 5.464206 4.610631 7.377036 4.970432 7.379129 4.640006 3.641526 3.861753 7.874726 8.362132 8.241713 6.342026 4.643769 5.869891 0.000000 5.324779 6.020288 6.489733 2.049278 4.659773 4.523443 3.983768 3.851848 3.944035 4.531402 3.935442 3.865517 4.794331 5.249662 3.954560 5.382558 3.936406 4.445615 5.625303 4.477927 3.341311 1.098840 4.401717 5.354609 6.017287 4.476830 6.255388 4.477755 3.840193 5.332070 4.864910 5.383984 6.171639 6.449005 5.529730 3.953421 4.250778 3.668026 0.000000 5.001602 6.063877 5.840149 2.130307 4.214089 4.547860 2.912130 3.489523 3.265465 3.840759 3.687087 4.156421 3.601276 4.103807 4.314628 4.011248 4.529535 4.142445 5.483306 3.720909 2.756913 1.106619 4.827864 4.118181 4.833110 5.031524 4.725791 5.372440 4.223518 4.728058 4.803849 5.540659 6.125347 6.119627 4.613267 2.848558 3.807052 2.406342 1.803348 0.000000 5.869907 6.907283 6.672640 2.132816 5.770379 4.839149 2.964689 4.943895 4.979231 5.195417 5.253340 5.292702 5.407297 5.565526 5.581926 5.692073 5.613555 4.191982 6.875453 5.182586 2.808741 1.106691 5.739035 5.918864 6.112883 6.149773 6.353589 6.227737 4.443793 4.957811 4.440050 6.699046 7.560747 7.530940 6.071512 4.415913 4.954561 2.410049 1.807858 1.815122 0.000000 0.4109782 0.1894255 0.1726523 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= 261 261 261 261 261 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 76763 LenC2= 13574 LenP2D= 42640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.77D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 258 258 259 259 259 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1368.69670207397 -1368.90741264680 -0.210710572835 -1369.04649153693 -0.139078890129 -1368.21431534948 0.832176187456 -1369.28359453959 -1.069279190117 -1369.33887607497 -0.055281535382 -1369.35397435254 -0.015098277568 -1369.35554130568 -0.001566953134 -1369.35573532548 -0.000194019806 -1369.35574767484 -0.000012349360 -1369.35573838557 0.000009289273 -1369.35574060940 -0.000002223835 -1369.35573911182 0.000001497579 -1369.35574157182 -0.000002459998 -1369.35574165937 -0.000000087550 -1369.35574166224 -0.000000002869 -1369.35574166289 -0.000000000649 -1369.35574166301 -0.000000000121 -1369.35574166307 -0.000000000059 -1369.35574166307 0.000000000002 -1369.35574166 20 1.366160903341e+03 -7.489532989860e+03 2.614820204007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 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. 2.64920298e+00 -2.31920924e+00 -4.91390637e-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 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.060020763 -0.091814962 -0.031812997 0.011306012 0.057080319 0.164664480 -0.108434912 0.074989726 -0.109511619 -0.011594094 -0.015052449 0.038688783 -0.017165897 0.002964026 -0.007989264 -0.025415052 -0.036382521 0.009773721 -0.010693235 0.011604668 -0.017322027 -0.013409603 -0.001237617 0.014662537 0.001004166 0.000038942 -0.011989206 0.027955606 0.012043587 -0.046762656 0.034891900 -0.012720101 0.012019651 0.004638685 -0.016411415 0.026628923 -0.007111682 0.014277597 -0.023279163 -0.016409223 0.002495877 0.006738895 0.011363341 0.001332598 0.002043931 0.021348333 -0.002674402 -0.004233246 -0.015452137 0.003194798 0.005897285 0.003575428 0.003166045 0.011660408 0.001947018 -0.003019393 0.004311706 0.007930964 -0.000649552 -0.001939802 0.001857211 0.000812341 -0.034531067 0.009462283 -0.009782719 0.007161124 -0.007328387 0.006506047 -0.000803763 0.008142205 -0.002836441 0.002282320 -0.008597811 0.001134620 0.003014533 0.006607309 -0.001438338 -0.001054325 0.000009437 0.001783830 -0.005067309 -0.001229722 -0.002137947 0.005771854 -0.000105747 0.006519189 -0.002503278 0.000445058 0.003949342 -0.002396505 -0.006354270 -0.003228022 0.002136550 0.008789078 -0.001397694 0.009745320 -0.001411538 0.006329337 0.003120291 0.003175057 -0.000739104 -0.005475668 0.002367301 0.002510138 -0.012497979 -0.005144762 0.001029464 0.001050522 0.007604609 -0.008239992 -0.001163858 0.014376290 -0.004108285 -0.005800314 -0.002847713 -0.000687168 0.004791340 0.007553855 0.005289364 -0.002108706 0.002333876 -0.004493733 -0.007921422 0.164664480 0.026929941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1369.44940500853 -1369.44942709704 -0.000022088509 -1369.44942068169 0.000006415350 -1369.44961005034 -0.000189368651 -1369.44961065755 -0.000000607205 -1369.44960885682 0.000001800731 -1369.44961250096 -0.000003644141 -1369.44961269499 -0.000000194034 -1369.44961273472 -0.000000039730 -1369.44961273557 -0.000000000853 -1369.44961273588 -0.000000000308 -1369.44961273599 -0.000000000109 -1369.44961273587 0.000000000125 -1369.44961274 13 1.363704569490e+03 -7.310166060090e+03 2.526767307106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.297402 -18.817992 -18.759753 -18.759017 -14.033867 -14.028620 -13.998315 -10.009522 -9.971053 -9.962779 -9.957699 -9.949493 -9.945763 -9.943770 -9.939140 -9.938880 -9.930963 -9.927284 -9.926648 -9.920621 -9.916450 -9.910540 -7.888057 -5.907904 -5.906134 -5.905409 -0.993957 -0.972063 -0.879800 -0.877457 -0.840850 -0.826513 -0.812833 -0.763954 -0.725786 -0.695111 -0.690606 -0.681094 -0.666917 -0.649006 -0.616288 -0.611196 -0.576227 -0.568421 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0.384609 0.388191 0.396862 0.402260 0.407552 0.419183 0.422401 0.425525 0.440991 0.448443 0.453555 0.464327 0.466800 0.483732 0.492955 0.500663 0.512370 0.520814 0.531851 0.550041 0.553914 0.565901 0.573011 0.573263 0.589666 0.594500 0.597171 0.607036 0.619333 0.624560 0.639250 0.662348 0.677078 0.687015 0.700426 0.706253 0.734380 0.738434 0.744914 0.764833 0.771750 0.784665 0.804222 0.819917 0.826545 0.830246 0.842187 0.849450 0.856308 0.860059 0.878791 0.895933 0.916223 0.923783 0.948454 0.968510 0.973265 0.979248 0.983354 0.991678 1.013006 1.017988 1.025460 1.035886 1.041895 1.069773 1.076102 1.103458 1.107266 1.116913 1.122000 1.134254 1.141734 1.170468 1.204696 1.216047 1.245664 1.270794 1.281518 1.294976 1.319541 1.335911 1.361937 1.422553 1.459726 1.471806 1.496676 1.545206 1.591922 1.698397 5.083008 5.105749 5.172327 7.429537 22.261173 22.389106 22.476869 22.495246 22.528470 22.559729 22.564643 22.601308 22.604098 22.619761 22.652593 22.703699 22.720515 22.763983 22.781556 31.437026 31.509731 31.547327 41.444302 41.463176 41.509003 191.675635 121.098279 29.116549 29.118534 29.118674 22.048225 22.047376 22.046866 15.958151 15.958297 15.955753 15.952330 15.956613 15.953435 15.957497 15.957528 15.953290 15.953857 15.953660 15.955330 15.955140 15.954083 15.953597 18.407971 17.469487 17.476509 17.477659 2.485395 2.566644 1.786938 2.841063 2.029457 2.063793 1.529210 1.540379 1.701516 1.613447 1.785543 1.667684 1.504473 1.861442 1.862537 1.776226 1.523044 1.660499 1.597020 1.688459 1.537589 1.413666 1.495091 1.310304 1.503493 1.427063 1.379321 1.427924 1.257392 1.380150 1.397092 1.521554 1.346442 1.454988 1.356702 2.215922 1.354099 1.116174 1.144826 1.201841 1.468551 1.230033 1.369400 1.767818 1.667638 1.542005 1.504309 1.180688 1.199189 2.089016 1.892430 1.590277 1.881241 1.896274 2.035336 2.064493 1.950606 1.887349 1.554543 1.596057 3.161826 1.488337 2.142125 2.042045 2.321999 2.759247 2.443648 2.006015 1.879518 1.169462 1.312049 1.427588 1.230800 1.345367 1.294127 1.318679 1.278412 1.257515 1.604900 1.705798 1.259949 1.220956 1.388838 1.207907 1.426674 1.232026 1.449112 1.496238 1.622993 1.470952 1.575382 1.266695 1.455079 1.600686 1.431361 1.522342 1.220925 1.533864 1.165790 1.554725 1.343257 1.808968 1.485253 1.459418 1.745490 1.532100 1.705285 1.516890 1.533352 1.567848 1.679749 1.808518 1.912899 1.707010 1.763113 1.670743 1.807359 1.939328 2.209888 1.944161 1.992721 1.879375 1.711930 2.036429 1.911907 1.891552 1.860750 2.203307 1.856553 1.940183 1.850188 1.771099 1.791935 1.916313 2.059990 2.024059 2.346537 1.899747 2.409853 2.024469 2.000142 2.157979 2.047934 2.065383 2.589103 2.247161 2.219574 2.575186 2.388490 2.584278 2.379757 2.380435 2.491958 2.621558 2.597270 2.585384 2.406552 2.439836 2.667183 2.440126 2.361895 2.428089 2.246105 2.430494 2.596468 2.664226 2.239641 2.714568 2.727730 2.626384 2.829252 2.832323 2.645124 2.744523 2.835636 2.933889 2.848564 2.895546 2.859551 2.897505 2.924996 2.998228 2.845571 2.977685 2.722938 2.813882 2.844020 2.707779 2.665381 2.695300 2.675070 2.697475 2.728623 2.924108 2.788697 2.827194 2.636084 2.888907 2.667505 2.889992 3.042508 2.982596 3.139720 3.040060 3.544220 3.025506 3.248055 3.895921 3.121223 3.116235 4.201097 4.239008 4.573991 5.362646 13.860673 13.821346 13.877606 29.767271 57.409959 57.409287 57.403179 57.394049 57.389064 57.397348 57.404325 57.399776 57.390986 57.406594 57.404306 57.404622 57.404139 57.392519 57.377560 80.073484 80.067412 80.069627 105.854660 105.851594 105.844333 495.446918 1.363704569490D+03 PT25968.100S 2017-07-21T08:51:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1.149033 -0.552286 -0.544515 -0.229946 -0.236690 -0.593754 -0.340741 0.522392 0.214209 -0.396192 0.367202 -0.433275 -0.363647 -0.232299 -0.423960 -0.244368 -0.294784 -0.465908 -0.652956 -0.682113 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1.11691 1.12200 1.13425 1.14173 1.17047 1.20470 1.21605 1.24566 1.27079 1.28152 1.29498 1.31954 1.33591 1.36194 1.42255 1.45973 1.47181 1.49668 1.54521 1.59192 1.69840 5.08301 5.10575 5.17233 7.42954 22.26117 22.38911 22.47687 22.49525 22.52847 22.55973 22.56464 22.60131 22.60410 22.61976 22.65259 22.70370 22.72052 22.76398 22.78156 31.43703 31.50973 31.54733 41.44430 41.46318 41.50900 191.67563 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 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74104 1.22735 0.97821 1.00475 1.13335 0.61865 1.79728 1.79634 1.79675 0.20916 0.21007 0.20786 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0.51117 0.23447 0.51048 0.25666 0.51060 0.25976 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.964536 -0.522513 -0.537004 -0.281103 -0.194737 -0.469216 -0.335099 0.501220 0.180023 -0.307580 0.300898 -0.464696 -0.378787 -0.274723 -0.379478 -0.262724 -0.266907 -0.457377 -0.651659 -0.661637 0.187419 -0.534667 0.290648 0.275315 0.304665 0.244821 0.242431 0.230250 0.330928 0.298742 0.270336 0.205555 0.251697 0.231261 0.235267 0.252460 0.217478 0.247104 0.254355 0.232857 0.229642 0.00000 3.90655779e+00 -2.22182658e+00 -7.14043821e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.9295 -5.6473 -1.8149 11.5664 -144.2941 -138.4111 -138.0068 7.5801 0.8569 -6.8674 -4.0567 1.8262 2.2305 7.5801 0.8569 -6.8674 238.7073 -55.8337 -0.7188 39.6692 -54.8697 -6.0478 72.9436 -1.3970 -23.8081 21.9405 -5707.4354 -1747.3074 -1626.6488 146.0943 -28.7370 -28.0534 -138.6370 -80.5852 -247.7709 -1359.0975 -1320.8550 -596.5250 -105.6210 -31.7847 -29.6914 0 -1369.4496127 5.239E-9 1.611E-5 -3.0160842,1.3577527,1.6583314,5.6356392,0.6370671,-5.1057394 C01 [X(C15H19N3O3S1)] 3.9065578 -2.2218266 -0.7140438 @ 0.000091491 0.000006377 0.000033045 -0.000001246 -0.000012192 -0.000009639 -0.000051649 0.000018624 -0.000064204 -0.000016359 -0.000026168 0.000017750 -0.000005048 0.000003351 0.000003066 -0.000037730 -0.000006130 0.000025400 0.000006187 -0.000000845 0.000008565 0.000017906 0.000012107 -0.000007552 -0.000000411 -0.000003633 0.000007568 -0.000066658 -0.000004531 0.000030465 0.000000592 0.000004958 -0.000007612 -0.000009683 -0.000006483 -0.000003242 0.000011240 -0.000005029 0.000006802 0.000017403 -0.000005950 -0.000013232 0.000001232 0.000001185 0.000005836 -0.000010901 0.000005478 -0.000003089 -0.000002993 0.000002189 0.000002466 0.000015892 -0.000014253 -0.000023111 -0.000004050 0.000003293 -0.000000049 0.000008152 0.000006443 0.000005078 -0.000002290 0.000024711 -0.000031839 0.000021604 -0.000007528 -0.000015330 -0.000000934 0.000000188 -0.000000735 0.000001655 0.000003367 -0.000002512 0.000000362 -0.000000637 -0.000002409 -0.000004636 0.000002118 0.000003244 0.000000260 -0.000003805 -0.000002777 -0.000003461 0.000001071 0.000002540 0.000006158 -0.000003251 -0.000003561 -0.000003223 -0.000006488 -0.000001145 0.000000474 0.000000644 0.000010545 0.000001943 -0.000001403 0.000007764 0.000002940 0.000004305 0.000004439 0.000000727 0.000006346 0.000003156 -0.000000498 0.000001322 -0.000001686 0.000002052 -0.000001067 0.000001538 0.000004111 -0.000002889 0.000003407 0.000008778 -0.000003587 -0.000001211 0.000004429 0.000008655 0.000005803 -0.000002522 -0.000000807 0.000000701 -0.000001293 -0.000000053 0.000005759 302.2437999999998 AuxInfo=1/0/N:19,20,22,17,16,13,12,15,14,18,9,8,11,10,21,7,6,5,2,3,4,1/E:(1,2)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1/rA:41SO1O1ONNN2C3C3C3C3C3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s8;s1s8;s5s9;s8;s9;s10;s11;s13s14;s12s15;s6;s5;s5;s4s7s18;s4;s12;s13;s14;s15;s16;s17;s6;s18;s18;s19;s19;s19;s20;s20;s20;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000146064 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H19N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2437999999998 0 1 AuxInfo=1/0/N:19,20,22,17,16,13,12,15,14,18,9,8,11,10,21,7,6,5,2,3,4,1/E:(1,2)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1/rA:41SO1O1ONNN2C3C3C3C3C3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s8;s1s8;s5s9;s8;s9;s10;s11;s13s14;s12s15;s6;s5;s5;s4s7s18;s4;s12;s13;s14;s15;s16;s17;s6;s18;s18;s19;s19;s19;s20;s20;s20;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24309.inp" -scrdir="/scratch/" chk=000146064-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 000146064 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000058 0.094114 0.026962 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.703238e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2050.2445474652 266 616 266 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2437999999998 AuxInfo=1/0/N:19,20,22,17,16,13,12,15,14,18,9,8,11,10,21,7,6,5,2,3,4,1/E:(1,2)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1/rA:41SO1O1ONNN2C3C3C3C3C3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s8;s1s8;s5s9;s8;s9;s10;s11;s13s14;s12s15;s6;s5;s5;s4s7s18;s4;s12;s13;s14;s15;s16;s17;s6;s18;s18;s19;s19;s19;s20;s20;s20;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.623332 0.000000 1.625100 2.842395 0.000000 3.822189 4.828828 4.760871 0.000000 6.713766 7.134969 7.760059 5.741480 0.000000 1.857287 2.755553 2.755535 2.739298 7.231114 0.000000 4.475178 5.958852 4.580588 2.449353 6.773768 3.699184 0.000000 2.936914 3.402564 4.179578 3.518732 3.811473 3.723044 4.756617 0.000000 4.258763 4.825098 5.278514 4.130017 2.490533 4.986012 5.098560 1.457346 0.000000 1.922372 2.920278 2.837666 3.530900 4.938763 3.069088 4.147191 1.434063 2.450883 0.000000 5.444706 5.764053 6.622949 4.775172 1.421291 5.975252 6.083234 2.512135 1.456690 3.789299 0.000000 3.278302 3.135592 4.806952 3.781315 4.302794 3.782255 5.574341 1.433492 2.501483 2.534567 2.881615 0.000000 4.702048 5.544745 5.315676 4.746490 2.923402 5.581161 5.013585 2.491048 1.433519 2.783646 2.525428 3.796384 0.000000 2.791489 4.015824 2.948300 4.199182 5.181255 3.946206 4.019602 2.500177 2.867036 1.389058 4.323440 3.818906 2.445944 0.000000 5.585991 5.561442 6.982853 4.951976 2.468602 5.972943 6.714315 2.845494 2.465377 4.277151 1.409200 2.460249 3.784769 5.149306 0.000000 4.143703 5.230773 4.359886 4.790718 4.318036 5.173329 4.524450 2.879645 2.473354 2.416143 3.809133 4.308424 1.396965 1.426568 4.935263 0.000000 4.672232 4.395816 6.199744 4.518342 3.773276 5.013810 6.497809 2.443503 2.844935 3.785436 2.466550 1.396144 4.270523 4.941173 1.423237 5.126521 0.000000 2.817041 4.094888 3.107281 2.402929 7.490888 1.473683 2.469578 4.359342 5.350869 3.571072 6.403472 4.744857 5.680126 4.025325 6.635609 5.133464 5.911831 0.000000 7.913090 8.126933 9.051726 6.948086 1.471592 8.428410 8.166915 4.976248 3.789799 6.215979 2.484043 5.169668 4.311844 6.554898 2.891403 5.706297 4.302724 8.795767 0.000000 7.198135 7.889942 8.092647 5.624809 1.480690 7.508479 6.295345 4.491210 3.144352 5.397911 2.506773 5.184894 3.155374 5.408156 3.621308 4.408714 4.828322 7.480101 2.457140 0.000000 3.588437 4.928921 4.044478 1.417372 6.512128 2.548290 1.295705 4.027206 4.661734 3.516582 5.603420 4.601834 4.916157 3.818674 6.000917 4.563075 5.570851 1.528661 7.844225 6.282399 0.000000 5.001600 5.966310 5.947017 1.469447 4.962271 4.169580 2.926312 3.855485 3.956014 4.212122 4.281668 4.200244 4.525061 4.713604 4.588989 4.879589 4.564190 3.781344 6.113302 4.593535 2.467525 0.000000 2.828119 2.298650 4.435615 3.965618 5.396312 3.277192 5.793245 2.193733 3.491971 2.795176 3.975041 1.093992 4.673141 4.176006 3.452071 4.949690 2.168046 4.489044 6.229835 6.256900 4.688874 4.696419 0.000000 5.794031 6.599373 6.357294 5.582895 2.568854 6.644053 5.747792 3.472726 2.178127 3.875769 2.737194 4.663745 1.093712 3.436609 4.121490 2.158919 4.895618 6.674149 3.863988 2.620954 5.788671 5.129240 5.614547 0.000000 2.833569 4.192100 2.364354 4.680576 6.254454 4.010595 4.062389 3.478252 3.961622 2.155672 5.417749 4.687881 3.447700 1.095042 6.212417 2.209591 5.904609 3.937245 7.635882 6.404300 3.990488 5.367073 4.859128 4.355124 0.000000 6.638067 6.520136 8.063136 5.767320 2.709152 6.935355 7.607504 3.938751 3.463995 5.370757 2.172885 3.435737 4.684627 6.221552 1.093974 5.918952 2.174640 7.595850 2.563257 3.859435 6.907970 5.249953 4.335287 4.843455 7.292396 0.000000 4.972392 6.126692 4.887002 5.630212 4.963835 6.014298 4.945467 3.972752 3.464661 3.406352 4.692105 5.399404 2.168361 2.183273 5.907784 1.094350 6.190918 5.812691 6.317723 4.872245 5.225514 5.658675 6.022143 2.494506 2.542285 6.843315 0.000000 5.267910 4.716013 6.858635 5.133116 4.642570 5.465750 7.291987 3.437979 3.940063 4.685051 3.446519 2.158228 5.363783 5.921031 2.175909 6.196114 1.095662 6.487203 4.924812 5.724555 6.268786 5.238310 2.493399 5.968356 6.833110 2.482742 7.266227 0.000000 2.387787 2.894766 3.631731 2.359275 6.776852 1.035220 4.000294 3.454886 4.710195 3.219879 5.488728 3.209809 5.534325 4.311600 5.304702 5.387203 4.289846 2.119560 7.878205 7.115010 2.725329 3.709222 2.707076 6.562245 4.610245 6.195024 6.328030 4.643093 0.000000 2.838847 4.282464 2.521634 3.308466 7.922388 2.109711 2.618220 4.733311 5.676714 3.661482 6.882986 5.325014 5.767565 3.792759 7.261042 4.970359 6.583940 1.102618 9.288075 7.884398 2.156499 4.568893 5.077659 6.755535 3.414643 8.275014 5.493195 7.233841 2.995794 0.000000 3.716780 4.793465 3.942988 2.894680 8.383877 2.082850 2.974805 5.340461 6.342887 4.644279 7.300005 5.557739 6.730520 5.130738 7.428126 6.220241 6.648075 1.107229 9.650049 8.323591 2.155458 4.244113 5.206830 7.703594 4.997871 8.329027 6.876477 7.106885 2.568112 1.773785 0.000000 8.326463 8.500836 9.563200 6.957243 2.170559 8.626652 8.368387 5.423753 4.373371 6.737467 2.958649 5.414306 5.069810 7.205271 2.998509 6.459901 4.380477 8.988160 1.115188 2.842051 7.991422 6.019358 6.437845 4.719728 8.294099 2.362550 7.133377 4.836438 7.973229 9.590066 9.752788 0.000000 7.859173 7.873951 9.041034 7.362303 2.120933 8.529485 8.698077 4.970607 3.940485 6.243587 2.677796 5.010469 4.576671 6.676666 2.785522 5.926654 4.073174 9.062547 1.102392 3.403218 8.265695 6.703655 6.009457 4.234820 7.753303 2.402345 6.583924 4.591845 7.975293 9.538841 9.941924 1.801266 0.000000 8.745533 9.042274 9.777381 7.762625 2.105336 9.315545 8.757874 5.826265 4.521842 6.964077 3.379281 6.167759 4.745323 7.123193 3.972073 6.106773 5.377227 9.590424 1.104893 2.627666 8.569740 6.846928 7.239932 4.064163 8.172310 3.660260 6.554009 6.022571 8.821397 10.018536 10.467486 1.791532 1.787651 0.000000 7.980972 8.713564 8.748079 6.584210 2.137313 8.410131 6.985514 5.320090 3.897788 6.114565 3.368587 6.118058 3.571970 5.924177 4.538433 4.741606 5.786531 8.322758 2.788565 1.106270 7.113093 5.556342 7.194186 2.739099 6.865870 4.714493 4.983337 6.690702 8.088614 8.630531 9.197223 3.327383 3.718450 2.502226 0.000000 6.485816 7.354605 7.270823 4.821342 2.135873 6.733311 5.249314 4.012952 2.763342 4.710086 2.631555 4.897562 2.580697 4.608877 3.850486 3.653107 4.824798 6.569413 3.408503 1.100052 5.330086 3.838453 5.912623 2.250342 5.548066 4.335393 4.112709 5.801376 6.433124 6.921259 7.419863 3.792513 4.240311 3.677684 1.789375 0.000000 7.785723 8.446198 8.768780 5.723750 2.148885 7.866219 6.565240 5.109381 3.905199 6.096068 3.069321 5.602361 4.132329 6.235432 3.865141 5.352792 5.084787 7.801586 2.682023 1.113875 6.526267 4.511752 6.650023 3.707381 7.226592 3.883663 5.856998 5.853461 7.370982 8.319421 8.542029 2.612523 3.738510 2.877291 1.795789 1.789866 0.000000 5.227324 6.660409 5.455711 2.660159 6.356983 4.509315 1.038145 4.957594 5.025235 4.580705 5.850467 5.807526 4.886226 4.402684 6.565638 4.597812 6.553381 3.397549 7.721912 5.689860 1.991451 2.569689 6.188708 5.464206 4.610630 7.377035 4.970432 7.379128 4.640006 3.641526 3.861752 7.874725 8.362131 8.241713 6.342025 4.643769 5.869891 0.000000 5.324779 6.020288 6.489733 2.049278 4.659774 4.523443 3.983769 3.851848 3.944035 4.531402 3.935442 3.865517 4.794330 5.249662 3.954560 5.382558 3.936407 4.445615 5.625303 4.477926 3.341312 1.098840 4.401718 5.354609 6.017287 4.476830 6.255388 4.477755 3.840193 5.332070 4.864910 5.383983 6.171639 6.449005 5.529730 3.953420 4.250778 3.668026 0.000000 5.001602 6.063877 5.840149 2.130308 4.214089 4.547861 2.912130 3.489523 3.265465 3.840759 3.687087 4.156421 3.601275 4.103807 4.314628 4.011247 4.529535 4.142445 5.483305 3.720909 2.756914 1.106620 4.827864 4.118181 4.833110 5.031524 4.725791 5.372439 4.223518 4.728059 4.803849 5.540658 6.125347 6.119627 4.613267 2.848558 3.807052 2.406341 1.803348 0.000000 5.869907 6.907284 6.672640 2.132817 5.770379 4.839149 2.964690 4.943895 4.979231 5.195416 5.253340 5.292702 5.407297 5.565527 5.581926 5.692073 5.613555 4.191982 6.875453 5.182586 2.808742 1.106691 5.739035 5.918864 6.112883 6.149773 6.353590 6.227737 4.443793 4.957812 4.440050 6.699045 7.560747 7.530940 6.071512 4.415913 4.954561 2.410050 1.807857 1.815123 0.000000 C15H19N3O3S 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 0 302.2437999999998 AuxInfo=1/0/N:19,20,22,17,16,13,12,15,14,18,9,8,11,10,21,7,6,5,2,3,4,1/E:(1,2)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1,20.1/rA:41SO1O1ONNN2C3C3C3C3C3C3C3C3C3C3CCCC3CHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s8;s1s8;s5s9;s8;s9;s10;s11;s13s14;s12s15;s6;s5;s5;s4s7s18;s4;s12;s13;s14;s15;s16;s17;s6;s18;s18;s19;s19;s19;s20;s20;s20;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4109782 0.1894255 0.1726523 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= 15225 NPrTT= 76763 LenC2= 13574 LenP2D= 42640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.77D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 258 258 259 259 259 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1368.75531970678 -1368.89968545398 -0.144365747203 -1368.39597820088 0.503707253104 -1368.74968568901 -0.353707488136 -1369.40196557247 -0.652279883456 -1369.40975552314 -0.007789950668 -1369.43941666574 -0.029661142602 -1369.44781656405 -0.008399898312 -1369.44914049732 -0.001323933269 -1369.44928244123 -0.000141943912 -1369.44928995135 -0.000007510113 -1369.44929506913 -0.000005117786 -1369.44959756091 -0.000302491774 -1369.44959822801 -0.000000667105 -1369.44959777317 0.000000454839 -1369.44959893311 -0.000001159934 -1369.44959900637 -0.000000073259 -1369.44959901592 -0.000000009556 -1369.44959901800 -0.000000002078 -1369.44959901815 -0.000000000150 -1369.44959901820 -0.000000000044 -1369.44959901819 0.000000000010 -1369.44959902 22 1.363704643841e+03 -7.310165848475e+03 2.526767058151e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284796. IVT= 234532 IEndB= 234532 NGot= 939524096 MDV= 308756249 LenX= 308756249 LenY= 308685052 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062400. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 7.27D+02 1.65D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 2.08D+02 2.23D+00. 123 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 8.18D-01 9.34D-02. 123 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 4.47D-04 1.34D-03. 91 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 7.80D-08 2.10D-05. 8 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 8.85D-12 1.84D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 2.34D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 594 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.105 13.201 175.554 -14.532 31.780 209.017 546.066 33.702 347.790 -48.462 132.379 519.211 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4834.300S 2017-07-21T09:12:07.000+02:00 -88.29740 -18.81798 -18.75974 -18.75902 -14.03387 -14.02863 -13.99832 -10.00952 -9.97105 -9.96277 -9.95771 -9.94950 -9.94577 -9.94376 -9.93914 -9.93888 -9.93096 -9.92729 -9.92666 -9.92063 -9.91646 -9.91054 -7.88806 -5.90790 -5.90613 -5.90541 -0.99396 -0.97206 -0.87980 -0.87746 -0.84086 -0.82652 -0.81284 -0.76396 -0.72579 -0.69511 -0.69061 -0.68109 -0.66692 -0.64901 -0.61629 -0.61120 -0.57623 -0.56842 -0.53503 -0.53052 -0.50016 -0.49051 -0.48170 -0.46628 -0.46472 -0.44441 -0.44313 -0.44062 -0.43587 -0.43055 -0.42175 -0.41451 -0.40701 -0.39339 -0.39085 -0.38480 -0.37648 -0.37493 -0.36918 -0.36326 -0.36292 -0.35378 -0.35063 -0.32941 -0.32631 -0.32300 -0.31899 -0.31027 -0.28132 -0.25601 -0.24881 -0.24194 -0.24106 -0.23759 -0.23427 -0.23404 -0.22818 -0.21461 -0.18269 -0.09534 -0.08054 -0.06163 -0.04470 -0.03574 -0.00937 0.00177 0.01669 0.02042 0.03384 0.04527 0.05886 0.07025 0.07710 0.08209 0.09010 0.09883 0.09988 0.11454 0.12006 0.12579 0.13073 0.13565 0.13728 0.14261 0.14960 0.15484 0.15611 0.15934 0.16393 0.17175 0.17669 0.17778 0.18423 0.19301 0.19397 0.19855 0.20857 0.21372 0.22114 0.22659 0.23423 0.24867 0.25268 0.25630 0.26385 0.26984 0.28152 0.29079 0.29589 0.30090 0.30446 0.31448 0.32328 0.32438 0.32904 0.33255 0.34065 0.34715 0.35646 0.35964 0.36914 0.36984 0.37227 0.37826 0.38465 0.38820 0.39685 0.40226 0.40757 0.41918 0.42237 0.42558 0.44099 0.44844 0.45359 0.46433 0.46681 0.48372 0.49293 0.50067 0.51240 0.52082 0.53184 0.55005 0.55390 0.56591 0.57301 0.57326 0.58968 0.59450 0.59717 0.60704 0.61933 0.62455 0.63924 0.66235 0.67711 0.68704 0.70043 0.70626 0.73440 0.73844 0.74491 0.76484 0.77174 0.78467 0.80421 0.81991 0.82656 0.83026 0.84220 0.84943 0.85631 0.86004 0.87880 0.89593 0.91623 0.92378 0.94845 0.96851 0.97326 0.97925 0.98335 0.99168 1.01301 1.01799 1.02546 1.03589 1.04189 1.06977 1.07611 1.10346 1.10724 1.11691 1.12200 1.13425 1.14173 1.17045 1.20469 1.21604 1.24565 1.27082 1.28150 1.29498 1.31955 1.33591 1.36193 1.42255 1.45973 1.47182 1.49666 1.54520 1.59193 1.69842 5.08300 5.10576 5.17234 7.42954 22.26117 22.38910 22.47686 22.49525 22.52848 22.55974 22.56464 22.60131 22.60409 22.61976 22.65259 22.70369 22.72051 22.76398 22.78155 31.43702 31.50972 31.54733 41.44430 41.46319 41.50901 191.67564 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.964706 -0.522526 -0.537087 -0.281130 -0.194840 -0.469208 -0.335167 0.501406 0.179973 -0.307539 0.300956 -0.464650 -0.378817 -0.274693 -0.379584 -0.262781 -0.267030 -0.457326 -0.651674 -0.661491 0.187572 -0.534757 0.290616 0.275321 0.304630 0.244831 0.242455 0.230277 0.330912 0.298712 0.270333 0.205553 0.251711 0.231257 0.235240 0.252430 0.217430 0.247118 0.254378 0.232842 0.229640 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 S O O O N N N C C C C C C C C C C C C C C C 0.964706 -0.522526 -0.537087 -0.281130 -0.194840 -0.138296 -0.088048 0.501406 0.179973 -0.307539 0.300956 -0.174034 -0.103497 0.029937 -0.134753 -0.020326 -0.036754 0.111719 0.036847 0.043610 0.187572 0.182104 0.00000 3.84145611e+00 2.32391195e+00 -7.42212560e-01 2.89105036e+02 1.32005220e+01 1.75554308e+02 -1.45319829e+01 3.17798121e+01 2.09016998e+02 -10.0430 -8.6244 -3.0750 -0.0001 0.0012 0.0014 5.4966 30.4290 32.8830 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.0555 30.3733 32.7903 45.3592 52.5463 73.3758 87.0275 117.4092 141.6384 147.7728 162.3227 168.0623 176.3804 182.9142 204.1064 228.9807 236.7698 248.0019 262.0695 266.4091 288.6599 310.8918 315.8140 339.0357 353.9172 366.1554 394.3669 451.1575 462.9810 467.9743 484.8316 498.8888 513.0226 532.7882 539.9633 575.6656 584.9275 600.5636 663.4226 714.0684 727.5403 741.5752 762.9074 779.0205 803.2999 808.6736 817.3437 823.4672 826.3236 890.8456 925.0007 937.4292 942.8308 954.4313 980.8487 988.6722 992.4207 1025.9331 1034.1688 1051.7256 1065.0352 1079.9640 1088.7906 1097.7995 1116.1107 1130.1195 1148.5272 1157.5207 1175.6846 1186.8901 1191.0087 1201.6511 1213.0183 1225.2014 1255.0007 1287.8221 1331.8258 1364.3033 1367.0288 1382.4535 1398.6615 1424.7816 1426.4019 1428.2233 1433.1014 1439.5218 1459.0542 1465.5113 1466.9449 1468.0520 1475.4158 1481.8228 1498.6898 1507.2998 1576.4494 1584.3916 1617.9330 1652.6693 2902.1766 2915.9115 2969.8913 3001.0292 3019.8925 3031.6664 3061.4718 3088.1731 3095.8105 3109.5772 3133.3421 3137.5518 3144.3126 3152.6158 3156.4111 3165.0924 3173.0397 3370.0089 3409.6447 4.5376 4.5317 4.9070 4.7597 4.7199 2.3679 4.0586 2.8984 4.1241 3.8263 3.6081 3.8543 3.5208 1.1289 2.4454 8.3244 2.5779 3.3286 1.7203 3.2277 3.6298 3.5272 3.2933 3.0838 3.1282 3.1671 7.6219 8.2918 4.1781 3.3895 4.1572 5.3893 4.6486 4.3401 3.8499 5.6384 3.3035 2.6163 4.6235 6.7573 3.2724 1.7137 3.0749 5.0847 1.3189 1.7340 2.7032 3.4036 3.7967 1.4605 4.2299 3.6578 1.3503 3.4082 1.3326 2.1408 1.4450 2.9454 3.4040 1.4741 2.1864 3.9723 1.4659 1.6148 1.2672 1.4242 1.4286 1.6165 1.3968 1.5024 1.6078 1.8208 2.1874 1.8937 1.8780 1.2057 2.0241 3.4070 1.2329 4.4558 2.6727 1.7039 1.1626 1.5609 1.0832 1.5402 1.5252 1.0670 1.0631 1.0553 1.0631 1.0715 1.5044 2.2072 6.6106 5.3536 7.0727 6.8457 1.0526 1.0510 1.0326 1.0669 1.0856 1.0794 1.1044 1.0949 1.1002 1.0965 1.0867 1.0998 1.0868 1.0927 1.0916 1.0978 1.0984 1.0769 1.0750 0.0002 0.0025 0.0031 0.0058 0.0077 0.0075 0.0181 0.0235 0.0487 0.0492 0.0560 0.0641 0.0645 0.0223 0.0600 0.2572 0.0851 0.1206 0.0696 0.1350 0.1782 0.2009 0.1935 0.2088 0.2309 0.2502 0.6984 0.9944 0.5277 0.4373 0.5758 0.7903 0.7209 0.7259 0.6614 1.1009 0.6659 0.5560 1.1989 2.0300 1.0205 0.5552 1.0544 1.8181 0.5014 0.6681 1.0640 1.3598 1.5274 0.6829 2.1324 1.8939 0.7072 1.8292 0.7554 1.2329 0.8385 1.8266 2.1450 0.9607 1.4612 2.7297 1.0238 1.1466 0.9301 1.0717 1.1103 1.2761 1.1376 1.2470 1.3437 1.5490 1.8964 1.6748 1.7427 1.1782 2.1153 3.7363 1.3575 5.0174 3.0805 2.0379 1.3937 1.8759 1.3108 1.8805 1.9130 1.3502 1.3479 1.3400 1.3635 1.3862 1.9908 2.9546 9.6795 7.9181 10.9082 11.0164 5.2234 5.2649 5.3661 5.6611 5.8334 5.8451 6.0987 6.1519 6.2127 6.2471 6.2860 6.3791 6.3306 6.3987 6.4076 6.4793 6.5155 7.2061 7.3633 0.2607 0.1619 1.3056 0.6387 0.0349 4.7706 1.5577 2.2299 5.7807 1.2704 1.9963 4.3078 6.9982 0.1050 2.2249 2.7032 6.2692 3.9029 3.6122 5.2893 4.6563 0.6421 6.8378 2.9201 19.5491 23.0536 31.9132 143.5205 18.0355 1.9521 4.3896 5.9968 19.8270 7.6523 35.1071 10.9307 1.1863 7.7523 8.1405 1.9222 73.9302 1.9136 14.6526 0.2517 143.8850 100.9662 104.5457 11.6137 39.6346 1.4968 24.4804 57.6386 0.6688 0.7874 1.6072 46.6805 15.2969 51.5435 63.9659 14.1987 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