Gaussian 09 GINC-KIMIK2030 CBGUSER 000295075 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 231.16100319999987 0 1 AuxInfo=1/0/N:10,13,18,12,17,8,16,7,15,6,14,5,9,11,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:31FO1NNC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s4;s6;s2s3s4;s7;s8s12;s1s9;s9;s14;s15;s16s17;s3;s7;s8;s10;s10;s10;s4;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23595.inp" -scrdir="/scratch/" chk=000295075.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000295075 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 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 12 12 13 14 15 15 16 16 17 17 18 14 11 5 11 19 9 11 25 6 7 8 10 12 20 13 21 14 15 22 23 24 13 26 27 16 17 28 18 29 18 30 31 1.3383 1.2166 1.436 1.4157 1.0205 1.4268 1.4244 1.02 1.4218 1.4035 1.3996 1.496 1.3962 1.0963 1.3981 1.0899 1.4183 1.406 1.0989 1.0989 1.1002 1.3956 1.0897 1.0877 1.393 1.3968 1.0981 1.3985 1.0902 1.3975 1.0909 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 9 9 11 3 3 6 5 5 8 5 5 12 6 6 13 4 4 14 6 6 6 22 22 23 2 2 3 7 7 13 8 8 12 1 1 9 9 9 17 14 14 18 15 15 18 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 19 19 11 25 25 6 7 7 8 10 10 12 20 20 13 21 21 14 15 15 22 23 24 23 24 24 3 4 4 13 26 26 12 27 27 9 16 16 17 28 28 18 29 29 18 30 30 17 31 31 124.9598 115.7202 119.32 124.3763 116.2015 119.4222 118.0904 121.736 120.1736 118.5095 122.1712 119.3192 119.9727 120.5737 119.4536 121.2205 119.4567 119.3228 119.4318 123.2119 117.3563 111.7519 111.7489 111.9436 108.8189 106.127 106.1283 124.367 123.2309 112.4021 120.3904 119.4039 120.2056 119.7332 119.9669 120.2999 119.8163 117.5941 122.5896 120.353 120.0405 119.6065 118.7222 120.6331 120.6447 121.1019 119.0726 119.8255 119.8771 119.8425 120.2805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 19 19 5 5 19 19 11 11 25 25 9 9 25 25 3 3 7 7 3 3 6 6 5 5 10 10 5 5 5 8 8 8 5 5 20 20 6 6 21 21 4 4 15 15 4 4 14 14 7 7 26 26 1 1 9 9 9 9 28 28 14 14 29 29 15 15 30 30 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 11 11 11 11 9 9 9 9 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 7 6 7 2 4 2 4 14 15 14 15 2 3 2 3 8 10 8 10 12 20 12 20 13 21 13 21 22 23 24 22 23 24 13 26 13 26 12 27 12 27 1 16 1 16 17 28 17 28 8 27 8 27 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 31 -179.9788 0.0227 0.0162 -179.9823 -0.011 -179.9827 179.9941 0.0224 -179.9315 0.0751 0.0349 -179.9585 0.0048 179.9769 -179.9607 0.0114 179.9997 0.0011 -0.0017 179.9997 -180.0 -0.0016 0.0015 179.9999 0.0008 -179.999 179.9995 -0.0003 -61.0845 61.1307 -179.9771 118.9169 -118.868 0.0242 -0.0004 179.9996 -179.9988 0.0011 0.0003 -179.9993 -179.9999 0.0005 0.0074 -179.9918 -179.9988 0.002 179.9926 -0.0096 -0.0009 179.9969 -0.0005 179.9991 179.9996 -0.0009 179.9991 0.0 -0.0018 179.9992 -0.0004 179.9997 -179.9982 0.0019 0.0004 -179.9992 179.9994 -0.0001 0.0007 -179.9998 -179.9995 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 7746 LenP2D= 25283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.79D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00819 0.01216 0.01337 0.01353 0.01355 0.01369 0.01483 0.01491 0.01725 0.01754 0.01914 0.01942 0.02023 0.02070 0.02088 0.02097 0.02104 0.02105 0.02115 0.02127 0.02129 0.02130 0.02131 0.02143 0.02149 0.05126 0.06964 0.07267 0.14243 0.14600 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16018 0.16027 0.16060 0.19392 0.20749 0.22026 0.22056 0.22514 0.22921 0.23357 0.23960 0.24695 0.24984 0.25034 0.25432 0.32924 0.33111 0.33683 0.33737 0.33801 0.33945 0.34628 0.34701 0.34750 0.34827 0.34851 0.35034 0.35375 0.36031 0.37617 0.39627 0.40706 0.41136 0.41609 0.42058 0.43368 0.44243 0.44299 0.44325 0.44997 0.45395 0.45657 0.45862 0.46232 0.47220 0.47548 0.50367 0.56478 0.86050 RFO step: Lambda=-7.70894359D-07. 1 2 3 0.00225612 0.00000404 0.00000000 0.00000107 0.00000024 0.00000024 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 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 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 2.69486 2.39012 2.69441 2.65123 1.93003 2.67043 2.66335 1.93366 2.70675 2.68266 2.67069 2.87441 2.66558 2.06157 2.67067 2.07234 2.68113 2.68431 2.09678 2.09678 2.08291 2.66814 2.07050 2.06943 2.63790 2.66991 2.06135 2.67554 2.06674 2.67187 2.06939 2.06773 2.23546 2.00042 2.04731 2.21394 1.98910 2.08014 2.04128 2.14075 2.10116 2.06585 2.11621 2.10112 2.08910 2.07974 2.11434 2.12294 2.07045 2.08980 2.04151 2.19814 2.04354 1.96049 1.96049 1.92930 1.88335 1.86241 1.86240 2.17855 2.15476 1.94987 2.10731 2.07822 2.09766 2.08000 2.09787 2.10532 2.03233 2.08488 2.16598 2.09007 2.07107 2.12205 2.05982 2.09079 2.13257 2.12125 2.07258 2.08935 2.08570 2.09065 2.10683 3.14133 -0.00027 0.00021 -3.14139 -0.00205 -3.13891 3.13905 0.00220 -3.14131 0.00031 -0.00022 3.14140 0.00196 3.13889 -3.13912 -0.00219 3.14156 -0.00003 -0.00002 3.14156 -3.14157 0.00000 0.00002 3.14159 0.00002 -3.14159 -3.14157 0.00000 -1.06345 1.06362 -3.14151 2.07814 -2.07797 0.00008 -0.00001 3.14158 -3.14158 0.00001 -0.00001 3.14158 -3.14158 0.00001 0.00003 -3.14157 -3.14159 0.00000 3.14157 -0.00001 0.00001 -3.14157 0.00000 -3.14159 -3.14159 0.00001 3.14158 0.00000 -0.00001 -3.14159 -0.00001 3.14159 3.14157 -0.00001 0.00001 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14158 -0.00001 0.00013 -0.00015 -0.00006 -0.00007 0.00000 0.00006 0.00008 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-0.00021 0.00023 0.00021 -0.00187 0.00248 -0.00231 0.00205 0.00002 0.00003 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00046 -0.00027 -0.00003 -0.00004 0.00000 -0.00007 0.00017 0.00000 -0.00026 -0.00003 0.00008 -0.00011 0.00002 0.00003 0.00005 0.00003 -0.00003 -0.00002 0.00006 0.00006 0.00008 0.00015 0.00002 0.00004 0.00002 0.00002 -0.00002 -0.00002 0.00002 0.00016 0.00001 0.00003 -0.00032 0.00006 0.00026 -0.00034 0.00011 0.00024 -0.00020 -0.00007 0.00027 -0.00010 -0.00011 0.00021 -0.00011 0.00004 0.00007 -0.00004 0.00001 0.00003 0.00013 0.00003 -0.00016 0.00003 0.00003 -0.00004 -0.00003 0.00001 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-0.00005 -0.00001 -0.00003 -0.00005 0.00001 0.00004 0.00000 0.00000 -0.00027 0.00013 0.00014 0.00000 -0.00004 0.00004 -0.00002 -0.00013 0.00016 -0.00006 -0.00005 0.00010 -0.00007 -0.00001 0.00008 -0.00003 0.00001 0.00003 0.00001 0.00017 -0.00018 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00003 -0.00011 0.00011 0.00001 -0.00004 0.00005 -0.00001 0.00005 -0.00001 -0.00004 -0.00014 -0.00015 0.00029 -0.00003 0.00002 0.00000 -0.00015 0.00010 0.00005 0.00011 -0.00006 -0.00005 -0.00004 0.00000 0.00004 0.00027 0.00027 -0.00022 -0.00021 0.00206 -0.00274 0.00255 -0.00225 -0.00025 -0.00027 0.00024 0.00021 -0.00201 0.00271 -0.00252 0.00220 0.00002 0.00003 0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00004 -0.00005 -0.00004 -0.00003 -0.00004 -0.00004 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 2.69521 2.39000 2.69436 2.65112 1.93004 2.67045 2.66344 1.93366 2.70659 2.68261 2.67070 2.87431 2.66554 2.06161 2.67066 2.07235 2.68109 2.68432 2.09680 2.09680 2.08295 2.66819 2.07050 2.06943 2.63785 2.66990 2.06133 2.67549 2.06675 2.67192 2.06939 2.06773 2.23519 2.00054 2.04746 2.21394 1.98906 2.08018 2.04125 2.14062 2.10132 2.06580 2.11616 2.10123 2.08903 2.07973 2.11443 2.12291 2.07045 2.08982 2.04152 2.19831 2.04336 1.96049 1.96049 1.92927 1.88334 1.86243 1.86243 2.17844 2.15486 1.94988 2.10727 2.07827 2.09765 2.08005 2.09786 2.10528 2.03219 2.08472 2.16627 2.09005 2.07109 2.12205 2.05967 2.09090 2.13262 2.12136 2.07252 2.08931 2.08566 2.09065 2.10687 -3.14159 0.00000 0.00000 3.14159 0.00001 3.14154 -3.14158 -0.00005 -3.14157 0.00003 0.00002 -3.14157 -0.00005 -3.14158 3.14155 0.00002 3.14159 0.00000 -0.00001 3.14159 -3.14159 0.00001 0.00001 -3.14159 0.00000 -3.14159 3.14159 0.00000 -1.06349 1.06357 -3.14155 2.07811 -2.07802 0.00005 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 -0.00001 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000043 0.009993 0.002256 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.375301e-06 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 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 12 12 13 14 15 15 16 16 17 17 18 14 11 5 11 19 9 11 25 6 7 8 10 12 20 13 21 14 15 22 23 24 13 26 27 16 17 28 18 29 18 30 31 1.4261 1.2648 1.4258 1.403 1.0213 1.4131 1.4094 1.0232 1.4324 1.4196 1.4133 1.5211 1.4106 1.0909 1.4133 1.0966 1.4188 1.4205 1.1096 1.1096 1.1022 1.4119 1.0957 1.0951 1.3959 1.4129 1.0908 1.4158 1.0937 1.4139 1.0951 1.0942 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 11 9 9 11 3 3 6 5 5 8 5 5 12 6 6 13 4 4 14 6 6 6 22 22 23 2 2 3 7 7 13 8 8 12 1 1 9 9 9 17 14 14 18 15 15 18 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 19 19 11 25 25 6 7 7 8 10 10 12 20 20 13 21 21 14 15 15 22 23 24 23 24 24 3 4 4 13 26 26 12 27 27 9 16 16 17 28 28 18 29 29 18 30 30 17 31 31 128.0823 114.6154 117.3022 126.8495 113.9672 119.1833 116.9565 122.6559 120.3876 118.3647 121.2498 120.3855 119.6967 119.1604 121.143 121.6356 118.6278 119.7365 116.9698 125.9442 117.0861 112.3278 112.3278 110.541 107.9081 106.708 106.7079 124.8217 123.4584 111.7193 120.7401 119.073 120.1869 119.1752 120.199 120.6258 116.4437 119.4546 124.1017 119.7523 118.6634 121.5843 118.0192 119.7937 122.1871 121.5388 118.75 119.7112 119.502 119.7854 120.7126 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 11 11 19 19 5 5 19 19 11 11 25 25 9 9 25 25 3 3 7 7 3 3 6 6 5 5 10 10 5 5 5 8 8 8 5 5 20 20 6 6 21 21 4 4 15 15 4 4 14 14 7 7 26 26 1 1 9 9 9 9 28 28 14 14 29 29 15 15 30 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 11 11 11 11 9 9 9 9 11 11 11 11 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 7 6 7 2 4 2 4 14 15 14 15 2 3 2 3 8 10 8 10 12 20 12 20 13 21 13 21 22 23 24 22 23 24 13 26 13 26 12 27 12 27 1 16 1 16 17 28 17 28 8 27 8 27 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 -180.0152 -0.0154 0.0121 180.0119 -0.1177 180.1537 -180.1456 0.1258 -179.984 0.0177 -0.0124 -180.0108 0.1121 -180.155 180.1419 -0.1252 179.9984 -0.0018 -0.0014 179.9984 -179.9987 0.0 0.0011 -180.0002 0.0011 -180.0 180.0013 0.0002 -60.9311 60.9412 -179.995 119.0687 -119.0591 0.0048 -0.0004 179.9995 180.0009 0.0008 -0.0004 -180.0007 -179.9993 0.0004 0.0015 -179.9986 180.0 -0.0001 179.9988 -0.0004 0.0005 180.0013 0.0 180.0003 180.0001 0.0004 -180.0005 0.0 -0.0004 180.0001 -0.0004 180.0 -180.0012 -0.0008 0.0005 -179.9997 -180.0 -0.0002 -0.0001 -179.9999 -180.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.16100319999987 AuxInfo=1/0/N:10,13,18,12,17,8,16,7,15,6,14,5,9,11,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:31FO1NNC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s4;s6;s2s3s4;s7;s8s12;s1s9;s9;s14;s15;s16s17;s3;s7;s8;s10;s10;s10;s4;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.012621 0.000000 4.882850 2.330017 0.000000 2.786031 2.325591 2.360159 0.000000 6.318608 2.930393 1.435950 3.735635 0.000000 7.115731 4.336894 2.450737 4.793818 1.421795 0.000000 7.141872 2.784516 2.480328 4.389198 1.403520 2.448948 0.000000 8.495817 5.272779 3.726137 6.085932 2.424881 1.399611 2.795325 0.000000 2.385379 2.901156 3.722014 1.426824 5.023111 6.172294 5.454804 7.422456 0.000000 6.782037 5.156088 2.894460 4.928978 2.554289 1.495961 3.833655 2.499467 6.355740 0.000000 4.208909 1.216591 1.415747 1.424410 2.529042 3.786438 2.985622 4.950717 2.521872 4.303398 0.000000 8.517932 4.114795 3.750618 5.779093 2.424286 2.815731 1.396186 2.416127 6.846957 4.311312 4.380971 0.000000 9.121881 5.193815 4.239034 6.506017 2.803417 2.437613 2.422508 1.398057 7.719597 3.796177 5.198339 1.395609 0.000000 1.338260 4.309931 4.804581 2.456872 6.192488 7.207881 6.773896 8.527995 1.418304 7.150956 3.792846 8.170082 8.956865 0.000000 3.641288 2.775570 4.395986 2.492009 5.478315 6.784565 5.556343 7.898153 1.405954 7.230785 3.001176 6.888130 7.951710 2.412661 0.000000 2.336319 5.283406 6.111219 3.751537 7.461811 8.541540 7.915904 9.835666 2.465828 8.536768 4.984092 9.305118 10.182284 1.392997 2.815664 0.000000 4.102067 4.109951 5.785506 3.758544 6.871890 8.181169 6.892482 9.289048 2.431532 8.599115 4.396740 8.193563 9.303413 2.764052 1.396761 2.419855 0.000000 3.609543 5.194757 6.520565 4.255056 7.750500 8.968160 7.960992 10.172464 2.829151 9.182217 5.221925 9.309230 10.332175 2.401776 2.433192 1.398478 1.397464 0.000000 4.552643 3.218482 1.020470 2.495143 2.091688 2.570202 3.363623 3.962918 3.921347 2.435582 2.112020 4.515099 4.756908 4.756597 4.858849 6.130664 6.202333 6.746753 0.000000 6.867304 2.050890 2.730583 4.083460 2.176458 3.446992 1.096283 3.891542 4.920454 4.727272 2.671858 2.157878 3.411041 6.308058 4.783802 7.331011 6.056458 7.216127 3.735198 0.000000 9.209949 6.316043 4.603266 6.949443 3.415666 2.155680 3.885138 1.089858 8.325180 2.691661 5.906353 3.399971 2.152845 9.357386 8.887173 10.696164 10.282724 11.111890 4.661241 4.981314 0.000000 6.316306 5.162288 2.902040 4.663405 2.894687 2.159631 4.212182 3.230515 6.061771 1.098929 4.218225 4.835652 4.447892 6.758965 7.017269 8.140673 8.351843 8.851625 2.284066 4.996147 3.448724 0.000000 6.318256 5.162569 2.902627 4.664172 2.894942 2.159597 4.212335 3.230197 6.062582 1.098933 4.218655 4.835589 4.447633 6.760335 7.017538 8.141963 8.352221 8.852462 2.285028 4.996401 3.448235 1.787294 0.000000 7.764764 6.209057 3.981979 6.020386 3.470391 2.162953 4.611901 2.600137 7.446458 1.100180 5.395118 4.814777 3.997324 8.203628 8.330767 9.593766 9.699183 10.270118 3.525244 5.593806 2.322009 1.757753 1.757771 0.000000 2.394330 3.217563 2.500632 1.020021 3.935431 4.739277 4.854384 6.109579 2.088411 4.560678 2.120581 6.199995 6.736054 2.593948 3.373797 3.984813 4.519743 4.769608 2.202626 4.750609 6.858275 4.203008 4.204170 5.609681 0.000000 9.233185 4.520546 4.628897 6.454026 3.408387 3.905410 2.151894 3.406181 7.382155 5.400975 5.030283 1.089682 2.159941 8.757094 7.225456 9.801038 8.450861 9.657771 5.473536 2.470249 4.301678 5.905992 5.905927 5.882641 6.989318 0.000000 10.209504 6.193189 5.326658 7.587707 3.891097 3.418782 3.408890 2.157948 8.784401 4.657053 6.266118 2.159283 1.087683 10.035592 8.964820 11.249302 10.298960 11.363051 5.825516 4.307733 2.475103 5.331523 5.331163 4.660225 7.823103 2.492600 0.000000 4.549835 2.048553 4.095431 2.747967 4.949743 6.331584 4.789012 7.318630 2.174442 6.989766 2.692165 6.055086 7.210931 3.418158 1.098073 3.913576 2.161520 3.421935 4.760867 3.906515 8.354346 6.870193 6.869987 8.076035 3.751459 6.289347 8.180395 0.000000 2.580330 6.322154 6.965448 4.619114 8.354712 9.356589 8.897692 10.686351 3.450674 9.219285 5.931834 10.292250 11.113458 2.162547 3.905846 1.090204 3.412514 2.167608 6.868571 8.361152 11.500484 8.775604 8.777183 10.243758 4.671565 10.827843 12.189707 5.003778 0.000000 5.192938 4.517666 6.461372 4.637955 7.409124 8.775353 7.232720 9.787439 3.413187 9.333453 5.046439 8.452479 9.654225 3.854930 2.149825 3.407827 1.090881 2.158552 6.992914 6.294698 10.819374 9.133621 9.133704 10.430874 5.479633 8.572829 10.598540 2.469333 4.314322 0.000000 4.490025 6.192973 7.602422 5.343540 8.815190 10.047745 8.973368 11.239281 3.917624 10.270344 6.289450 10.303347 11.362207 3.391213 3.417560 2.157676 2.161425 1.088501 7.834811 8.184898 12.187985 9.931662 9.932502 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13090 0.86139 1.02136 0.90952 1.41885 1.13206 1.40005 0.49021 0.32120 0.49859 1.13240 0.85928 0.96691 0.84045 1.31144 1.05311 1.06639 0.43481 0.19822 0.39579 1.15910 0.83119 0.81541 0.76141 0.95635 0.97620 1.19097 0.15727 0.17165 0.50677 1.15909 0.83121 0.81428 0.75667 0.94828 0.98002 1.19805 0.15876 0.17044 0.50349 1.17437 0.81396 0.76219 0.34433 0.80994 0.94651 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1.17437 0.81416 0.75450 0.50632 0.94540 0.91108 0.77004 0.12834 -0.03632 0.24549 0.49846 0.18794 0.50357 0.18967 0.52014 0.24716 0.51164 0.25947 0.51163 0.25940 0.51121 0.23895 0.49500 0.19799 0.51887 0.25067 0.51984 0.25047 0.50109 0.18482 0.51195 0.23450 0.51760 0.25074 0.51833 0.24733 -0.2813 -2.6947 0.0020 2.7094 -91.3831 -96.0386 -110.7321 7.1090 -0.0009 -0.0026 8.0015 3.3460 -11.3475 7.1090 -0.0009 -0.0026 37.0864 14.0044 -0.0253 -15.4914 10.8914 -0.0332 7.1252 -3.7514 0.0154 0.0334 -6785.5705 -1149.1997 -122.5875 5.3162 -0.0367 -9.0666 -0.0832 0.1526 -0.0828 -1354.5170 -1446.7765 -230.9774 -0.0217 0.1544 -25.4857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.16100319999987 AuxInfo=1/0/N:10,13,18,12,17,8,16,7,15,6,14,5,9,11,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:31FO1NNC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s4;s6;s2s3s4;s7;s8s12;s1s9;s9;s14;s15;s16s17;s3;s7;s8;s10;s10;s10;s4;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.999853 0.000000 4.653848 2.365284 0.000000 2.694785 2.356197 2.327688 0.000000 6.073349 3.005809 1.425822 3.711469 0.000000 6.746917 4.414262 2.436428 4.729061 1.432351 0.000000 7.026284 2.908798 2.496523 4.436381 1.419604 2.474683 0.000000 8.155370 5.384295 3.726374 6.052204 2.443847 1.413271 2.821939 0.000000 2.418395 2.955148 3.692098 1.413129 5.021523 6.118433 5.552755 7.413301 0.000000 6.253098 5.192762 2.867934 4.788237 2.574060 1.521070 3.875094 2.546699 6.194567 0.000000 4.089373 1.264798 1.402968 1.409383 2.543409 3.783609 3.058522 4.978682 2.524307 4.251233 0.000000 8.385842 4.263712 3.771395 5.832937 2.447246 2.842977 1.410562 2.436441 6.963222 4.363983 4.465889 0.000000 8.893340 5.341938 4.260480 6.529715 2.835607 2.467767 2.453402 1.413257 7.791292 3.857009 5.269755 1.411916 0.000000 1.426058 4.355171 4.713796 2.414224 6.118240 7.050038 6.819051 8.412913 1.418796 6.854100 3.760799 8.224762 8.942708 0.000000 3.708478 2.910868 4.463434 2.524137 5.607737 6.875014 5.799734 8.051534 1.420478 7.204808 3.092252 7.172045 8.196154 2.421992 0.000000 2.437205 5.386660 6.054853 3.729955 7.438646 8.422739 8.037877 9.772018 2.486438 8.249835 4.996008 9.448437 10.243068 1.395916 2.850296 0.000000 4.193645 4.279582 5.855874 3.785381 7.020239 8.277583 7.184578 9.463940 2.450673 8.548214 4.498669 8.541109 9.596170 2.767868 1.412855 2.444446 0.000000 3.719985 5.349543 6.539912 4.266052 7.831178 8.972052 8.194899 10.248490 2.857482 9.018822 5.292779 9.587182 10.537747 2.410405 2.466795 1.415834 1.413895 0.000000 4.223320 3.242452 1.021329 2.426487 2.071038 2.524665 3.370477 3.932072 3.835352 2.362228 2.079885 4.518209 4.752119 4.588081 4.863739 5.978492 6.190772 6.671892 0.000000 6.840474 2.175739 2.731791 4.155247 2.171321 3.456574 1.090935 3.912788 5.062012 4.743493 2.751197 2.184380 3.446963 6.417591 5.071273 7.530945 6.408028 7.522228 3.733295 0.000000 8.799798 6.423164 4.598422 6.891514 3.435347 2.164499 3.918572 1.096635 8.282915 2.730537 5.921895 3.431164 2.176550 9.191290 9.012549 10.571617 10.420538 11.136338 4.619158 5.009407 0.000000 5.752178 5.180830 2.881279 4.501958 2.923085 2.197079 4.260624 3.289035 5.865587 1.109569 4.152386 4.897634 4.520009 6.421956 6.945342 7.802546 8.243723 8.630151 2.220255 5.015517 3.499939 0.000000 5.755369 5.181898 2.881387 4.503560 2.923152 2.197079 4.260684 3.288980 5.868155 1.109569 4.152633 4.897651 4.519978 6.425216 6.947868 7.806249 8.246827 8.633775 2.220524 5.015596 3.499844 1.794274 0.000000 7.202509 6.251468 3.954703 5.879052 3.481350 2.169125 4.643727 2.629329 7.280789 1.102228 5.346056 4.854645 4.041466 7.888938 8.306433 9.282011 9.646378 10.092090 3.456516 5.605411 2.346510 1.774615 1.774614 0.000000 2.192255 3.253661 2.461890 1.023250 3.881399 4.626169 4.868736 6.019874 2.053955 4.361294 2.107084 6.208112 6.705283 2.494097 3.381833 3.889985 4.503036 4.718167 2.117686 4.793125 6.736800 3.984659 3.986407 5.405709 0.000000 9.170550 4.682507 4.657649 6.538888 3.435418 3.938617 2.166137 3.433490 7.547426 5.459639 5.135049 1.095661 2.179379 8.875155 7.566543 10.026039 8.879329 10.024293 5.486695 2.507288 4.342131 5.973136 5.973155 5.930342 7.027940 0.000000 9.984343 6.355783 5.355401 7.621926 3.930691 3.455490 3.447193 2.180246 8.872902 4.726474 6.349167 2.183592 1.095094 10.035522 9.236328 11.330876 10.628160 11.600768 5.825884 4.356276 2.508045 5.412587 5.412538 4.714694 7.797795 2.520715 0.000000 4.580928 2.205842 4.209252 2.779499 5.146959 6.508255 5.097694 7.564924 2.166590 7.061403 2.811204 6.414353 7.542197 3.411236 1.090820 3.941072 2.190988 3.460341 4.818476 4.252350 8.582074 6.894917 6.896819 8.157194 3.774268 6.700094 8.541811 0.000000 2.656743 6.406886 6.859379 4.572898 8.270980 9.155424 8.969666 10.535385 3.462697 8.831310 5.911658 10.377522 11.099153 2.159132 3.943428 1.093673 3.451146 2.202361 6.655713 8.524150 11.274826 8.335760 8.339728 9.817667 4.538038 11.003129 12.192594 5.034062 0.000000 5.288649 4.716828 6.576758 4.679726 7.625330 8.951494 7.603270 10.057504 3.435682 9.357852 5.181140 8.899557 10.051174 3.862933 2.164184 3.436588 1.095072 2.175560 7.025004 6.722038 11.057764 9.094470 9.097482 10.460041 5.481619 9.111521 11.042609 2.511081 4.362175 0.000000 4.609302 6.366673 7.632046 5.359909 8.914465 10.065148 9.239243 11.336626 3.951670 10.105793 6.373014 10.622384 11.602551 3.405850 3.457483 2.177382 2.185555 1.094196 7.762520 8.528299 12.229263 9.703819 9.707682 11.175482 5.788334 11.019662 12.659282 4.366221 2.542078 2.515507 0.000000 1.1241738 0.1744719 0.1511785 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= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 7744 LenP2D= 25220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.37D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -824.469514573882 -824.357471170304 0.112043403578 -824.730175038679 -0.372703868375 -824.775158311425 -0.044983272747 -824.835224300641 -0.060065989216 -824.841635068158 -0.006410767516 -824.842181663518 -0.000546595360 -824.842214459407 -0.000032795889 -824.842220316890 -0.000005857483 -824.842307044353 -0.000086727463 -824.842307147339 -0.000000102986 -824.842307283249 -0.000000135910 -824.842307381049 -0.000000097800 -824.842307396732 -0.000000015683 -824.842307397958 -0.000000001225 -824.842307398016 -0.000000000058 -824.842307398005 0.000000000011 -824.842307398 17 8.215170208786e+02 -4.322293709458e+03 1.477681078753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10684733e-01 -1.06018145e+00 7.71569265e-04 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 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017672036 -0.060160247 -0.000049613 -0.000079248 0.062777897 0.000014641 -0.000971337 0.005062235 0.000015135 0.000761712 0.003161807 0.000002843 0.013068746 -0.008837129 0.000008443 -0.000599319 -0.000409101 -0.000003070 0.009111255 0.015961648 -0.000007149 -0.004807389 -0.001304351 -0.000001745 -0.011204649 -0.008180809 0.000005632 0.000483852 -0.008834928 0.000008397 0.001032009 -0.070259170 -0.000053677 -0.002033662 0.007171159 -0.000003760 -0.012153874 0.004204834 -0.000001227 0.008991080 0.048416391 0.000045617 -0.008617230 0.015798966 0.000028226 0.003718390 -0.000999199 -0.000002594 0.002707956 0.008849742 0.000005519 0.011644285 0.004496120 -0.000002227 0.001352750 -0.000015830 0.000003475 -0.003002644 -0.005062756 0.000002581 -0.002430333 -0.003779629 0.000000760 0.004829700 -0.003328659 -0.004222479 0.004825761 -0.003324162 0.004224935 -0.002144501 0.001070069 -0.000001099 0.000637515 -0.001637268 -0.000001509 -0.000351481 0.003862493 -0.000001926 -0.005162396 0.001701054 -0.000001409 0.003806174 -0.006187399 -0.000010524 -0.000140256 -0.004033599 -0.000004160 0.000204780 0.002753976 0.000003045 0.004194389 0.001065845 -0.000001079 0.070259170 0.013625557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -824.856111486789 -824.856141268087 -0.000029781298 -824.856140505012 0.000000763075 -824.856141445497 -0.000000940484 -824.856141447768 -0.000000002271 -824.856141457291 -0.000000009523 -824.856141457500 -0.000000000209 -824.856141457540 -0.000000000041 -824.856141457517 0.000000000023 -824.856141458 9 8.207910414858e+02 -4.304992964993e+03 1.469419775188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.289161 -18.745493 -14.054282 -14.050255 -10.046587 -9.994113 -9.971735 -9.955516 -9.923514 -9.921038 -9.916389 -9.914001 -9.911367 -9.911045 -9.905245 -9.902029 -9.900243 -9.896390 -1.113504 -0.976899 -0.885324 -0.866366 -0.788557 -0.771712 -0.707950 -0.698732 -0.687702 -0.668468 -0.631156 -0.606607 -0.577857 -0.560284 -0.541707 -0.532588 -0.512823 -0.502831 -0.480091 -0.463778 -0.430799 -0.427831 -0.417643 -0.415981 -0.407492 -0.399518 -0.396287 -0.387077 -0.383652 -0.372370 -0.363904 -0.357284 -0.355490 -0.339142 -0.332621 -0.320834 -0.318278 -0.312382 -0.302728 -0.288953 -0.269895 -0.232587 -0.224117 -0.220495 -0.209278 -0.189713 -0.056642 -0.043868 -0.033709 -0.027636 0.011250 0.012484 0.031640 0.081158 0.097529 0.098926 0.104615 0.113355 0.122207 0.126072 0.131585 0.135653 0.138696 0.142355 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80.071315 80.071977 105.845836 135.434468 8.207910414858D+02 PT1473.400S 2018-04-16T20:14:31.000+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 F O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.184134 -0.258801 -0.526308 -0.520274 0.294967 0.295719 -0.314278 -0.403771 0.267654 -0.856395 0.294250 -0.255142 -0.249814 0.139699 -0.275765 -0.345370 -0.250412 -0.213381 0.313596 0.306758 0.232698 0.228886 0.228963 0.249840 0.307011 0.230461 0.229698 0.314092 0.253555 0.231657 0.234340 0.00000 -9.99411 -9.97173 -9.95552 -9.92351 -9.92104 -9.91639 -9.91400 -9.91137 -9.91104 -9.90524 -9.90203 -9.90024 -9.89639 -1.11350 -0.97690 -0.88532 -0.86637 -0.78856 -0.77171 -0.70795 -0.69873 -0.68770 -0.66847 -0.63116 -0.60661 -0.57786 -0.56028 -0.54171 -0.53259 -0.51282 -0.50283 -0.48009 -0.46378 -0.43080 -0.42783 -0.41764 -0.41598 -0.40749 -0.39952 -0.39629 -0.38708 -0.38365 -0.37237 -0.36390 -0.35728 -0.35549 -0.33914 -0.33262 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13098 0.86135 1.02303 0.92240 1.38601 1.12784 1.40248 0.49167 0.36916 0.51380 1.13249 0.85922 0.97011 0.86152 1.30925 1.01418 1.06703 0.44311 0.21867 0.40797 1.15909 0.83118 0.81691 0.75401 0.96401 0.98033 1.18742 0.14680 0.16715 0.49956 1.15907 0.83121 0.81606 0.74674 0.95527 0.98777 1.19389 0.14851 0.17015 0.49429 1.17439 0.81399 0.76213 0.35589 0.80328 0.94863 0.81807 -0.07235 -0.11840 0.20270 1.17435 0.81400 0.74996 0.39302 0.91584 0.87844 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0.49939 0.18324 0.50618 0.18886 0.51699 0.25570 0.50755 0.26493 0.50755 0.26492 0.50999 0.24078 0.49193 0.19104 0.51585 0.25736 0.51589 0.25708 0.50456 0.18215 0.50943 0.23643 0.51495 0.25491 0.51470 0.25047 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 F O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.228732 -0.283541 -0.506474 -0.502953 0.311670 0.269646 -0.329510 -0.383403 0.311785 -0.848990 0.268479 -0.234555 -0.251809 0.120823 -0.297890 -0.325768 -0.224091 -0.221864 0.317371 0.304963 0.227310 0.227514 0.227528 0.249238 0.317033 0.226798 0.227030 0.313287 0.254136 0.230142 0.234826 0.00000 3.04191861e-02 -1.05417153e+00 -1.67023261e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0773 -2.6794 -0.0004 2.6806 -87.8256 -98.3296 -111.2323 7.2951 -0.0045 -0.0088 11.3036 0.7996 -12.1031 7.2951 -0.0045 -0.0088 57.7273 7.9820 -0.1506 -12.6569 10.0328 -0.2934 9.9064 -5.5625 -0.0638 0.0036 -6714.9202 -1179.5772 -123.6943 -6.8067 -0.0439 4.4283 -0.0957 0.0901 -0.0700 -1342.2004 -1466.6902 -235.0801 -0.0021 0.0219 -21.0584 0 -824.8561415 3.822E-9 8.282E-5 8.403928,0.5944558,-8.9983837,5.423749,-0.0033626,-0.0065231 C01 [X(C14H13F1N2O1)] 0.0304192 -1.0541715 -0.000167 @ -0.000047713 -0.000121199 0.000001132 -0.000075792 -0.000152769 0.000248421 -0.000005442 0.000025584 0.000133252 0.000028341 -0.000055013 0.000132235 -0.000042659 -0.000004228 0.000029359 0.000016100 -0.000008216 0.000001161 0.000019952 -0.000032985 0.000005962 0.000009452 0.000022066 -0.000005409 -0.000009305 -0.000003222 0.000031707 0.000004370 0.000037262 0.000003340 -0.000066558 0.000156708 -0.000617459 0.000029930 0.000005449 -0.000001101 0.000008070 -0.000038757 0.000000697 0.000106235 0.000224061 -0.000001712 0.000024629 0.000011340 0.000002943 -0.000015276 0.000023653 -0.000002765 -0.000029613 -0.000016980 -0.000000250 0.000003931 -0.000050873 0.000000313 0.000011800 0.000000051 0.000021248 0.000019434 0.000010619 -0.000002345 -0.000001313 -0.000011229 0.000000150 0.000009098 -0.000003077 -0.000008045 0.000012160 0.000000013 0.000007289 -0.000019265 -0.000002021 -0.000001031 -0.000006432 0.000008616 0.000022166 -0.000003085 -0.000002269 0.000000054 0.000001455 -0.000004093 0.000001021 0.000014994 -0.000008455 -0.000002893 0.000009769 -0.000007694 -0.000000004 -0.000005036 0.000002356 0.000000234 -0.000002229 -0.000004701 0.000000329 231.16100319999987 AuxInfo=1/0/N:10,13,18,12,17,8,16,7,15,6,14,5,9,11,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:31FO1NNC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s4;s6;s2s3s4;s7;s8s12;s1s9;s9;s14;s15;s16s17;s3;s7;s8;s10;s10;s10;s4;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000295075 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H13FN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.16100319999987 0 1 AuxInfo=1/0/N:10,13,18,12,17,8,16,7,15,6,14,5,9,11,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:31FO1NNC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s4;s6;s2s3s4;s7;s8s12;s1s9;s9;s14;s15;s16s17;s3;s7;s8;s10;s10;s10;s4;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24116.inp" -scrdir="/scratch/" chk=000295075-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 000295075 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 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000617 0.000083 0.009823 0.002871 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.430666e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1189.9260390235 206 484 206 64 64 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 31 31 31 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 0 231.16100319999987 AuxInfo=1/0/N:10,13,18,12,17,8,16,7,15,6,14,5,9,11,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:31FO1NNC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s4;s6;s2s3s4;s7;s8s12;s1s9;s9;s14;s15;s16s17;s3;s7;s8;s10;s10;s10;s4;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.999852 0.000000 4.653848 2.365283 0.000000 2.694784 2.356197 2.327688 0.000000 6.073350 3.005809 1.425822 3.711470 0.000000 6.746918 4.414263 2.436429 4.729062 1.432352 0.000000 7.026285 2.908798 2.496523 4.436382 1.419604 2.474683 0.000000 8.155371 5.384295 3.726375 6.052204 2.443847 1.413271 2.821938 0.000000 2.418394 2.955148 3.692097 1.413129 5.021523 6.118434 5.552755 7.413302 0.000000 6.253099 5.192762 2.867934 4.788237 2.574060 1.521070 3.875094 2.546699 6.194567 0.000000 4.089372 1.264799 1.402968 1.409383 2.543409 3.783610 3.058522 4.978682 2.524306 4.251233 0.000000 8.385842 4.263713 3.771395 5.832938 2.447245 2.842976 1.410562 2.436441 6.963222 4.363982 4.465889 0.000000 8.893340 5.341938 4.260480 6.529716 2.835607 2.467767 2.453402 1.413257 7.791292 3.857009 5.269755 1.411916 0.000000 1.426057 4.355170 4.713796 2.414223 6.118240 7.050038 6.819051 8.412913 1.418795 6.854100 3.760798 8.224762 8.942708 0.000000 3.708478 2.910868 4.463434 2.524137 5.607737 6.875014 5.799734 8.051533 1.420478 7.204807 3.092251 7.172045 8.196154 2.421992 0.000000 2.437204 5.386659 6.054852 3.729954 7.438646 8.422739 8.037877 9.772018 2.486437 8.249835 4.996007 9.448437 10.243067 1.395916 2.850296 0.000000 4.193645 4.279581 5.855874 3.785380 7.020239 8.277583 7.184577 9.463940 2.450673 8.548214 4.498668 8.541108 9.596170 2.767868 1.412855 2.444446 0.000000 3.719985 5.349543 6.539911 4.266052 7.831177 8.972052 8.194900 10.248490 2.857482 9.018822 5.292779 9.587182 10.537747 2.410405 2.466796 1.415835 1.413895 0.000000 4.223320 3.242452 1.021329 2.426487 2.071038 2.524666 3.370477 3.932073 3.835351 2.362228 2.079885 4.518209 4.752120 4.588080 4.863738 5.978491 6.190772 6.671892 0.000000 6.840474 2.175739 2.731791 4.155247 2.171321 3.456574 1.090935 3.912789 5.062012 4.743493 2.751197 2.184380 3.446963 6.417591 5.071272 7.530945 6.408027 7.522228 3.733295 0.000000 8.799799 6.423164 4.598422 6.891514 3.435348 2.164499 3.918572 1.096635 8.282916 2.730537 5.921896 3.431164 2.176550 9.191290 9.012549 10.571617 10.420538 11.136338 4.619158 5.009407 0.000000 5.752178 5.180830 2.881280 4.501959 2.923086 2.197079 4.260625 3.289036 5.865587 1.109569 4.152386 4.897634 4.520009 6.421956 6.945342 7.802545 8.243722 8.630151 2.220255 5.015517 3.499940 0.000000 5.755369 5.181898 2.881388 4.503560 2.923152 2.197079 4.260684 3.288980 5.868155 1.109570 4.152633 4.897651 4.519978 6.425215 6.947868 7.806248 8.246826 8.633775 2.220524 5.015596 3.499844 1.794273 0.000000 7.202509 6.251468 3.954704 5.879052 3.481350 2.169125 4.643728 2.629330 7.280789 1.102229 5.346056 4.854645 4.041467 7.888937 8.306433 9.282010 9.646377 10.092090 3.456516 5.605412 2.346511 1.774615 1.774615 0.000000 2.192255 3.253661 2.461890 1.023250 3.881399 4.626170 4.868736 6.019874 2.053955 4.361294 2.107083 6.208112 6.705283 2.494097 3.381832 3.889984 4.503036 4.718167 2.117686 4.793124 6.736800 3.984659 3.986407 5.405709 0.000000 9.170550 4.682508 4.657649 6.538888 3.435418 3.938617 2.166136 3.433489 7.547426 5.459639 5.135049 1.095661 2.179379 8.875154 7.566543 10.026039 8.879329 10.024293 5.486695 2.507289 4.342131 5.973136 5.973155 5.930343 7.027940 0.000000 9.984343 6.355783 5.355402 7.621926 3.930691 3.455489 3.447193 2.180246 8.872903 4.726474 6.349167 2.183592 1.095094 10.035522 9.236328 11.330875 10.628159 11.600768 5.825884 4.356276 2.508045 5.412587 5.412538 4.714694 7.797795 2.520715 0.000000 4.580928 2.205841 4.209251 2.779498 5.146958 6.508255 5.097694 7.564924 2.166590 7.061402 2.811203 6.414353 7.542197 3.411236 1.090821 3.941072 2.190988 3.460341 4.818476 4.252349 8.582074 6.894917 6.896819 8.157194 3.774267 6.700094 8.541811 0.000000 2.656743 6.406886 6.859379 4.572897 8.270980 9.155424 8.969667 10.535385 3.462697 8.831310 5.911658 10.377522 11.099153 2.159132 3.943429 1.093674 3.451146 2.202362 6.655713 8.524150 11.274826 8.335759 8.339727 9.817666 4.538038 11.003129 12.192594 5.034062 0.000000 5.288648 4.716828 6.576758 4.679726 7.625330 8.951494 7.603270 10.057504 3.435682 9.357852 5.181140 8.899557 10.051174 3.862934 2.164185 3.436588 1.095072 2.175560 7.025004 6.722038 11.057765 9.094470 9.097482 10.460041 5.481619 9.111522 11.042609 2.511081 4.362175 0.000000 4.609303 6.366672 7.632046 5.359909 8.914465 10.065149 9.239244 11.336626 3.951670 10.105793 6.373014 10.622384 11.602551 3.405851 3.457484 2.177382 2.185555 1.094196 7.762520 8.528299 12.229264 9.703819 9.707682 11.175482 5.788334 11.019662 12.659282 4.366222 2.542079 2.515507 0.000000 C14H13FN2O 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 0 231.16100319999987 AuxInfo=1/0/N:10,13,18,12,17,8,16,7,15,6,14,5,9,11,1,3,4,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:31FO1NNC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s5;s5;s6;s4;s6;s2s3s4;s7;s8s12;s1s9;s9;s14;s15;s16s17;s3;s7;s8;s10;s10;s10;s4;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1241740 0.1744719 0.1511785 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= 9045 NPrTT= 46777 LenC2= 7744 LenP2D= 25220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.37D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -824.500731826782 -824.332865273343 0.167866553439 -824.738771536004 -0.405906262662 -824.796288368893 -0.057516832889 -824.846965598925 -0.050677230032 -824.855455822296 -0.008490223371 -824.856069166270 -0.000613343974 -824.856099423083 -0.000030256814 -824.856106998712 -0.000007575628 -824.856138257376 -0.000031258664 -824.856138185557 0.000000071819 -824.856138492263 -0.000000306705 -824.856138586892 -0.000000094629 -824.856138612714 -0.000000025822 -824.856138614580 -0.000000001866 -824.856138614651 -0.000000000071 -824.856138614648 0.000000000003 -824.856138615 17 8.207910605884e+02 -4.304993049505e+03 1.469419811279e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747286. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.47D-15 1.04D-09 XBig12= 6.15D+02 1.81D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.47D-15 1.04D-09 XBig12= 1.19D+02 3.02D+00. 93 vectors produced by pass 2 Test12= 9.47D-15 1.04D-09 XBig12= 5.35D-01 7.40D-02. 93 vectors produced by pass 3 Test12= 9.47D-15 1.04D-09 XBig12= 4.55D-04 2.47D-03. 76 vectors produced by pass 4 Test12= 9.47D-15 1.04D-09 XBig12= 9.58D-08 2.90D-05. 15 vectors produced by pass 5 Test12= 9.47D-15 1.04D-09 XBig12= 5.36D-12 1.80D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.04D-09 XBig12= 1.35D-15 4.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 465 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.132 2.063 177.270 0.007 -0.008 70.749 483.760 3.752 386.337 0.008 -0.003 105.447 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1785.500S 2018-04-16T20:22:10.000+02:00 -24.28916 -18.74549 -14.05428 -14.05026 -10.04659 -9.99411 -9.97173 -9.95552 -9.92351 -9.92104 -9.91639 -9.91400 -9.91137 -9.91104 -9.90524 -9.90203 -9.90024 -9.89639 -1.11350 -0.97690 -0.88532 -0.86637 -0.78856 -0.77171 -0.70795 -0.69873 -0.68770 -0.66847 -0.63116 -0.60661 -0.57786 -0.56028 -0.54171 -0.53259 -0.51282 -0.50283 -0.48009 -0.46378 -0.43080 -0.42783 -0.41764 -0.41598 -0.40749 -0.39952 -0.39629 -0.38708 -0.38365 -0.37237 -0.36390 -0.35728 -0.35549 -0.33914 -0.33262 -0.32083 -0.31828 -0.31238 -0.30273 -0.28895 -0.26990 -0.23259 -0.22412 -0.22049 -0.20928 -0.18971 -0.05664 -0.04387 -0.03371 -0.02764 0.01125 0.01248 0.03164 0.08116 0.09753 0.09893 0.10462 0.11336 0.12221 0.12607 0.13158 0.13565 0.13870 0.14235 0.15005 0.15499 0.16072 0.16582 0.17444 0.19448 0.20025 0.20755 0.21874 0.23144 0.23479 0.24597 0.25021 0.25353 0.26921 0.27484 0.27630 0.28403 0.29442 0.29551 0.30265 0.31603 0.32608 0.32742 0.33368 0.34067 0.34746 0.35158 0.36181 0.36210 0.36832 0.37332 0.37466 0.37784 0.38431 0.38635 0.38891 0.39298 0.40655 0.41176 0.41213 0.41251 0.41919 0.43060 0.44737 0.45056 0.47168 0.48340 0.50203 0.50946 0.51093 0.53377 0.54270 0.55114 0.55441 0.58572 0.60281 0.60869 0.61228 0.61880 0.62253 0.62824 0.65207 0.67474 0.69123 0.70537 0.74138 0.77607 0.78408 0.80586 0.81028 0.86407 0.88211 0.89222 0.89832 0.89998 0.91863 0.92983 0.93994 0.95034 0.98115 0.99702 1.01135 1.02298 1.03383 1.05169 1.05709 1.07070 1.08228 1.08702 1.13583 1.14280 1.15667 1.18598 1.21052 1.22048 1.25011 1.28383 1.34458 1.38116 1.39328 1.44958 1.48623 1.51244 1.72925 1.92095 22.25459 22.31834 22.40222 22.52088 22.54852 22.56714 22.58325 22.61962 22.62065 22.65004 22.66005 22.69489 22.75741 22.78470 31.46383 31.52102 41.54830 52.97502 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 F O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.228733 -0.283541 -0.506478 -0.502945 0.311667 0.269652 -0.329507 -0.383400 0.311778 -0.848993 0.268482 -0.234556 -0.251810 0.120824 -0.297890 -0.325763 -0.224093 -0.221866 0.317373 0.304961 0.227309 0.227514 0.227528 0.249238 0.317029 0.226799 0.227029 0.313288 0.254135 0.230142 0.234827 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 F O N N C C C C C C C C C C C C C C -0.228733 -0.283541 -0.189105 -0.185916 0.311667 0.269652 -0.024546 -0.156091 0.311778 -0.144712 0.268482 -0.007758 -0.024781 0.120824 0.015398 -0.071628 0.006049 0.012961 0.00000 -2.58816568e-02 1.05429587e+00 -1.66479449e-04 2.97132053e+02 2.06263208e+00 1.77269918e+02 6.84699181e-03 -7.81023515e-03 7.07486373e+01 -0.0008 -0.0005 -0.0001 5.7444 9.7298 17.6531 26.5111 37.7314 69.9219 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2074 37.5977 69.9151 77.8163 88.2087 170.2059 170.3766 190.3190 194.7707 199.1421 279.4067 283.2905 298.2433 311.4559 409.2330 432.3444 443.8149 445.3353 477.2672 495.9446 527.0516 545.5705 559.7577 560.7760 622.5742 654.2896 701.5911 713.9490 725.8211 727.6183 757.9105 766.8031 780.2785 782.6603 820.2651 860.6869 880.2612 880.7911 939.2635 952.8023 978.0424 988.5451 995.8282 1000.2025 1029.1908 1042.1653 1048.4290 1077.0144 1115.4371 1156.5838 1169.9370 1174.2724 1187.8381 1197.3319 1250.9376 1273.1202 1298.7576 1313.6441 1374.6039 1385.0846 1395.4198 1440.9720 1442.3534 1458.4149 1471.6979 1483.5083 1488.5741 1517.6204 1528.1771 1590.8755 1598.8314 1620.7396 1629.8343 1656.7456 2949.8697 3017.3631 3087.4172 3122.1581 3137.3145 3143.8228 3161.2988 3161.7529 3180.4260 3196.1416 3200.4221 3516.5323 3538.5532 4.6987 5.9275 5.4553 5.7515 4.8686 3.1485 5.7578 4.7749 5.9774 1.0762 2.7906 4.4879 6.8764 6.6987 4.2731 2.5407 3.0582 4.8334 1.6623 7.1724 7.1335 3.5046 3.1295 6.6222 6.5884 1.2015 9.3477 4.6565 6.1462 2.9854 1.2364 1.3296 6.2245 5.9414 5.1556 1.3435 5.5268 1.3022 1.3417 1.3661 1.5545 1.2913 1.3029 7.2930 2.0174 1.5212 2.1228 2.7798 1.8523 1.6421 1.1392 1.1008 2.8547 1.9310 1.7160 2.0612 1.6217 2.1199 5.2811 5.9269 1.2798 2.3744 2.6824 1.7624 2.3282 1.0445 1.5294 2.2186 2.2995 5.3072 5.7248 5.8482 7.2758 3.6612 1.0402 1.0979 1.0941 1.0872 1.0901 1.0868 1.0985 1.0922 1.0983 1.0946 1.0951 1.0764 1.0754 0.0019 0.0049 0.0157 0.0205 0.0223 0.0537 0.0985 0.1019 0.1336 0.0251 0.1284 0.2122 0.3604 0.3829 0.4216 0.2798 0.3549 0.5648 0.2231 1.0394 1.1675 0.6146 0.5777 1.2270 1.5046 0.3030 2.7110 1.3984 1.9077 0.9312 0.4185 0.4606 2.2328 2.1443 2.0438 0.5864 2.5232 0.5952 0.6974 0.7307 0.8761 0.7435 0.7613 4.2987 1.2590 0.9735 1.3748 1.8998 1.3578 1.2942 0.9187 0.8943 2.3731 1.6310 1.5821 1.9683 1.6117 2.1554 5.8793 6.6993 1.4682 2.9048 3.2878 2.2086 2.9711 1.3543 1.9967 3.0107 3.1640 7.9139 8.6221 9.0510 11.3873 5.9208 5.3332 5.8894 6.1446 6.2442 6.3214 6.3289 6.4684 6.4330 6.5452 6.5882 6.6085 7.8422 7.9337 0.4019 0.6795 0.4720 8.5648 1.1542 0.2707 9.7074 1.9355 0.0920 0.7512 3.1675 4.1718 0.2642 6.1457 4.9758 0.4971 15.4232 9.2420 5.9154 8.2583 1.5789 5.6274 0.9669 2.9917 0.0465 122.7174 20.7231 9.4330 4.6621 1.7343 108.4375 110.8633 13.4218 2.1065 5.2710 2.0293 0.2885 3.6035 7.4075 4.2165 5.1719 2.8034 2.7583 1.3153 19.0868 6.7142 16.5326 32.6713 2.9882 15.6064 3.5846 0.0288 264.2450 19.0579 58.5877 97.3517 133.1104 19.2726 52.7515 210.3945 33.5411 66.5295 113.4143 137.7357 33.0910 14.7862 180.3166 1029.2419 19.0090 16.5417 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