Gaussian 09 GINC-KIMIK2070 CBGUSER 000211576 EM64L-G09RevD.01 19-Nov-2017 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 339.6582063999998 0 1 AuxInfo=1/0/N:21,22,18,13,15,17,12,20,16,10,14,11,19,1,3,4,9,8,6,7,5,2/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:30ClSFFOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;s2;s2;;;s2;s5;s10;s10;s3s11s12;s11s13;s9;s16;s16;s5s8s9;s1s17;s18;s20s21;s12;s13;s15;s9;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16799.inp" -scrdir="/scratch/" chk=000211576.chk nprocshared=4 mem=3GB #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 000211576 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 35 32 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 3 5 5 8 9 9 9 10 10 11 11 12 12 13 13 15 16 16 17 17 18 18 20 21 21 22 20 4 6 7 10 14 11 19 19 16 19 26 12 13 14 15 14 23 15 24 25 17 18 20 27 21 28 22 22 29 30 1.7248 1.58 1.4301 1.4304 1.7225 1.3304 1.379 1.4207 1.2029 1.4351 1.3891 1.0289 1.4046 1.397 1.4191 1.3938 1.3879 1.0988 1.4002 1.0991 1.097 1.4094 1.4043 1.3939 1.0889 1.3972 1.0949 1.3969 1.3982 1.0923 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 7 11 16 16 19 2 2 12 5 5 14 10 10 14 10 10 15 3 3 11 11 11 13 9 9 17 16 16 20 16 16 21 5 5 8 1 1 17 18 18 22 20 20 21 2 2 2 2 2 2 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 7 10 7 10 10 19 19 26 26 12 13 13 14 15 15 14 23 23 15 24 24 11 12 12 13 25 25 17 18 18 20 27 27 21 28 28 8 9 9 17 22 22 22 29 29 21 30 30 103.6057 103.5537 101.6791 123.4294 110.9527 110.7015 122.371 124.1698 117.779 118.0512 119.1361 119.9014 120.9611 112.1021 127.57 120.3277 118.2168 120.9709 120.8103 120.8983 120.2117 118.8886 118.0429 120.9135 121.0435 118.5512 121.0064 120.4424 116.6735 122.2807 121.0458 117.7504 121.8445 120.4051 119.238 120.9276 119.8344 124.1508 104.325 131.5242 118.5178 118.9363 122.5459 120.9633 119.3824 119.6544 118.4567 120.7043 120.839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 6 7 7 19 19 11 11 19 19 26 26 16 16 26 26 2 2 13 13 2 2 12 12 5 5 15 15 5 5 14 14 10 10 23 23 10 10 24 24 9 9 18 18 9 9 17 17 16 16 27 27 16 16 28 28 1 1 17 17 18 18 29 29 2 2 2 2 2 2 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 10 10 10 10 10 10 11 11 19 19 16 16 16 16 19 19 19 19 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 12 13 12 13 12 13 14 15 8 9 17 18 17 18 5 8 5 8 14 23 14 23 15 24 15 24 3 12 3 12 13 25 13 25 3 11 3 11 11 25 11 25 20 27 20 27 21 28 21 28 1 22 1 22 22 29 22 29 21 30 21 30 20 30 20 30 -90.4149 90.0133 19.2412 -160.3307 160.0768 -19.495 179.7476 -0.4179 -0.1368 179.8846 -179.9479 0.0563 0.0336 -179.9622 179.9575 -0.0189 -0.024 179.9996 -179.968 -0.4889 -0.4008 179.0783 179.9565 0.3943 0.3926 -179.1696 0.1 -179.9698 -179.7481 0.1822 179.9814 -0.0562 -0.1962 179.7662 -179.9553 0.1165 0.5648 -179.3635 -0.0862 179.9511 179.4816 -0.481 -179.9948 0.0034 0.0011 179.9992 179.994 -0.0041 -0.0016 -179.9998 -179.9988 -0.0003 0.003 -179.9985 0.0014 -179.9978 179.9996 0.0004 179.9986 -0.0026 0.0002 179.9989 -0.0007 -179.9994 179.9985 -0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 180 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 30 30 30 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= 12246 NPrTT= 62612 LenC2= 9189 LenP2D= 28898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.36D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01224 0.01371 0.01423 0.01526 0.01772 0.01801 0.01834 0.01929 0.01968 0.02011 0.02037 0.02058 0.02065 0.02080 0.02104 0.02109 0.02119 0.02123 0.02124 0.02134 0.02136 0.02151 0.02159 0.02557 0.06680 0.09615 0.12717 0.14105 0.15939 0.16000 0.16000 0.16001 0.16009 0.16016 0.16041 0.16063 0.21611 0.21918 0.22265 0.23048 0.23540 0.23730 0.24285 0.24661 0.24986 0.25000 0.25000 0.25006 0.25018 0.25199 0.25249 0.25670 0.28094 0.31234 0.31950 0.33784 0.33829 0.34038 0.34539 0.34551 0.34873 0.34956 0.39287 0.40731 0.41117 0.41433 0.41897 0.42917 0.43272 0.44337 0.44830 0.45215 0.45474 0.45846 0.45982 0.46480 0.47114 0.48877 0.50778 0.57823 0.62013 0.73222 1.00651 1.05325 RFO step: Lambda=-7.48693195D-07. 1 2 0.00126889 0.00000069 0.00000059 0.00000050 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 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 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 3.44117 3.50728 3.03628 3.03520 3.52030 2.63576 2.64317 2.72823 2.35800 2.69333 2.59560 1.93374 2.65647 2.65086 2.68953 2.67737 2.64187 2.06720 2.66693 2.06699 2.05986 2.68315 2.68111 2.65397 2.07003 2.66636 2.06202 2.66099 2.67104 2.06889 2.06539 1.84879 1.84824 1.70353 2.14623 1.92896 1.93011 2.16440 2.22229 2.05266 2.00823 2.05181 2.06731 2.16406 1.98806 2.21319 2.08193 2.03158 2.14035 2.11118 2.06667 2.11087 2.10559 2.07275 2.07812 2.13231 2.08978 2.08924 2.10416 2.03528 2.14698 2.10092 2.07325 2.11279 2.09715 2.07638 2.09775 2.10905 2.18835 1.83389 2.26094 2.06761 2.08114 2.13444 2.12400 2.08002 2.07916 2.05737 2.10760 2.11821 -1.57934 1.56490 0.34433 -2.79461 2.78046 -0.35849 -3.13920 -0.00326 -0.00024 3.14129 3.13543 -0.00638 -0.00571 3.13566 -3.14131 0.00022 -0.00016 3.14137 -3.13250 -0.00394 0.00629 3.13485 3.13258 0.00286 -0.00618 -3.13590 0.00121 -3.13852 -3.13519 0.00826 3.13969 0.00224 -0.00782 3.13791 3.13623 -0.00723 0.00743 -3.13602 0.00675 -3.13901 3.13651 -0.00926 -3.14157 -0.00006 0.00024 -3.14144 -3.14098 0.00117 0.00039 -3.14065 3.14052 -0.00079 -0.00099 3.14089 -0.00050 3.14130 3.14053 -0.00086 -3.14062 0.00088 0.00068 -3.14099 -0.00002 -3.14153 3.14137 -0.00014 0.00001 0.00026 -0.00023 -0.00024 0.00007 0.00017 -0.00008 0.00000 0.00003 -0.00008 0.00005 0.00006 -0.00011 -0.00002 -0.00015 -0.00002 0.00001 0.00002 -0.00008 0.00002 0.00004 0.00001 -0.00005 -0.00016 -0.00005 -0.00011 0.00005 -0.00010 -0.00005 -0.00001 -0.00004 0.00001 0.00000 0.00003 -0.00006 0.00003 0.00001 -0.00003 -0.00021 0.00009 0.00012 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00002 0.00013 -0.00015 0.00002 -0.00010 0.00005 0.00006 0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00003 -0.00007 -0.00006 0.00013 -0.00001 0.00001 0.00000 -0.00005 0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 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 0.00000 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 -0.00009 0.00038 -0.00001 -0.00001 -0.00032 -0.00006 -0.00004 -0.00003 -0.00001 -0.00004 -0.00003 0.00001 0.00004 0.00002 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00007 0.00004 0.00002 0.00003 -0.00027 -0.00013 0.00004 0.00009 0.00003 0.00002 -0.00005 0.00006 -0.00010 0.00004 0.00005 -0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00002 0.00004 -0.00008 0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00002 -0.00005 -0.00007 -0.00009 -0.00011 0.00001 -0.00001 -0.00008 -0.00003 0.00025 -0.00036 -0.00006 -0.00008 -0.00002 -0.00005 0.00037 -0.00027 0.00034 -0.00031 -0.00001 0.00003 0.00001 0.00005 0.00005 -0.00003 0.00002 -0.00005 -0.00003 0.00008 -0.00009 0.00003 -0.00005 -0.00002 0.00001 0.00004 0.00008 -0.00004 0.00004 -0.00008 -0.00003 -0.00007 0.00004 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00003 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 0.00007 0.00093 -0.00022 -0.00023 -0.00006 0.00027 -0.00004 0.00011 0.00006 -0.00008 0.00011 0.00008 -0.00018 0.00002 -0.00025 0.00001 0.00000 0.00006 -0.00015 0.00005 0.00007 0.00005 -0.00005 -0.00026 -0.00010 -0.00016 0.00008 -0.00017 -0.00009 -0.00002 -0.00008 0.00018 0.00010 0.00013 -0.00036 0.00005 0.00003 0.00029 -0.00053 0.00024 0.00028 0.00000 0.00009 -0.00009 -0.00012 0.00018 -0.00007 -0.00004 0.00008 -0.00004 0.00011 0.00002 -0.00013 -0.00003 -0.00011 0.00014 -0.00005 0.00001 0.00003 0.00032 -0.00034 0.00002 -0.00029 0.00010 0.00019 0.00007 -0.00010 0.00003 -0.00012 0.00003 0.00009 -0.00022 -0.00017 0.00039 -0.00002 0.00002 -0.00001 -0.00018 0.00012 0.00006 -0.00035 -0.00078 -0.00007 -0.00051 -0.00052 -0.00096 -0.00033 -0.00082 0.00005 0.00033 -0.00012 -0.00005 -0.00001 0.00006 0.00006 0.00036 -0.00004 0.00025 -0.00018 -0.00056 0.00029 -0.00010 -0.00006 0.00056 -0.00053 0.00009 0.00005 -0.00067 0.00051 -0.00022 0.00049 0.00043 -0.00003 -0.00009 -0.00064 0.00009 -0.00026 0.00047 0.00039 0.00045 -0.00024 -0.00017 0.00005 0.00007 -0.00002 0.00000 -0.00006 -0.00008 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00131 -0.00023 -0.00025 -0.00038 0.00020 -0.00008 0.00009 0.00005 -0.00012 0.00008 0.00009 -0.00014 0.00003 -0.00024 -0.00002 -0.00002 0.00006 -0.00016 0.00005 0.00008 0.00003 -0.00007 -0.00024 -0.00010 -0.00016 0.00010 -0.00015 -0.00009 -0.00002 -0.00007 0.00017 0.00007 0.00006 -0.00032 0.00007 0.00005 0.00002 -0.00065 0.00028 0.00038 0.00003 0.00011 -0.00014 -0.00005 0.00008 -0.00003 0.00001 0.00003 -0.00004 0.00013 0.00000 -0.00014 -0.00002 -0.00007 0.00009 -0.00006 0.00000 0.00006 0.00036 -0.00042 0.00006 -0.00029 0.00011 0.00018 0.00005 -0.00009 0.00004 -0.00015 0.00006 0.00009 -0.00019 -0.00015 0.00035 -0.00003 0.00003 0.00000 -0.00015 0.00011 0.00004 -0.00039 -0.00085 -0.00016 -0.00062 -0.00051 -0.00097 -0.00041 -0.00085 0.00030 -0.00003 -0.00017 -0.00013 -0.00003 0.00001 0.00043 0.00009 0.00030 -0.00005 -0.00019 -0.00053 0.00030 -0.00004 -0.00002 0.00053 -0.00051 0.00004 0.00002 -0.00059 0.00042 -0.00019 0.00044 0.00041 -0.00002 -0.00005 -0.00056 0.00005 -0.00022 0.00039 0.00035 0.00038 -0.00020 -0.00017 0.00002 0.00004 -0.00002 0.00000 -0.00003 -0.00005 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 3.44115 3.50859 3.03605 3.03496 3.51992 2.63596 2.64309 2.72831 2.35805 2.69321 2.59568 1.93383 2.65633 2.65089 2.68928 2.67735 2.64185 2.06726 2.66677 2.06704 2.05993 2.68318 2.68103 2.65373 2.06993 2.66620 2.06212 2.66084 2.67095 2.06887 2.06531 1.84896 1.84831 1.70359 2.14591 1.92903 1.93016 2.16442 2.22164 2.05294 2.00861 2.05184 2.06742 2.16392 1.98800 2.21327 2.08189 2.03159 2.14038 2.11114 2.06680 2.11086 2.10545 2.07273 2.07805 2.13240 2.08972 2.08924 2.10422 2.03565 2.14656 2.10098 2.07297 2.11289 2.09732 2.07644 2.09766 2.10909 2.18821 1.83395 2.26103 2.06741 2.08098 2.13479 2.12398 2.08005 2.07916 2.05722 2.10771 2.11825 -1.57973 1.56405 0.34417 -2.79524 2.77995 -0.35946 -3.13962 -0.00411 0.00006 3.14126 3.13526 -0.00651 -0.00574 3.13567 -3.14087 0.00030 0.00014 3.14132 -3.13268 -0.00447 0.00659 3.13481 3.13256 0.00340 -0.00669 -3.13586 0.00123 -3.13911 -3.13477 0.00807 3.14013 0.00265 -0.00784 3.13786 3.13567 -0.00718 0.00721 -3.13563 0.00711 -3.13863 3.13632 -0.00942 -3.14155 -0.00002 0.00022 -3.14144 -3.14100 0.00112 0.00041 -3.14066 3.14052 -0.00078 -0.00100 3.14088 -0.00051 3.14127 3.14055 -0.00085 -3.14062 0.00089 0.00068 -3.14100 -0.00002 -3.14153 3.14138 -0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000260 0.000059 0.004475 0.001269 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.433865e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 2 3 5 5 8 9 9 9 10 10 11 11 12 12 13 13 15 16 16 17 17 18 18 20 21 21 22 20 4 6 7 10 14 11 19 19 16 19 26 12 13 14 15 14 23 15 24 25 17 18 20 27 21 28 22 22 29 30 1.821 1.856 1.6067 1.6062 1.8629 1.3948 1.3987 1.4437 1.2478 1.4252 1.3735 1.0233 1.4057 1.4028 1.4232 1.4168 1.398 1.0939 1.4113 1.0938 1.09 1.4199 1.4188 1.4044 1.0954 1.411 1.0912 1.4081 1.4135 1.0948 1.093 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 4 4 4 6 6 7 11 16 16 19 2 2 12 5 5 14 10 10 14 10 10 15 3 3 11 11 11 13 9 9 17 16 16 20 16 16 21 5 5 8 1 1 17 18 18 22 20 20 21 2 2 2 2 2 2 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 7 10 7 10 10 19 19 26 26 12 13 13 14 15 15 14 23 23 15 24 24 11 12 12 13 25 25 17 18 18 20 27 27 21 28 28 8 9 9 17 22 22 22 29 29 21 30 30 105.9278 105.8963 97.6049 122.9701 110.5211 110.5872 124.0111 127.328 117.6087 115.0633 117.56 118.4484 123.9914 113.9073 126.8064 119.2855 116.4012 122.6329 120.9616 118.4114 120.9437 120.6414 118.7599 119.0676 122.1724 119.7355 119.7046 120.5595 116.6132 123.013 120.3738 118.7886 121.0537 120.1577 118.968 120.1924 120.8396 125.3835 105.074 129.5425 118.4652 119.2403 122.2945 121.6965 119.1764 119.1272 117.8786 120.7569 121.3645 -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 = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 4 4 6 6 7 7 19 19 11 11 19 19 26 26 16 16 26 26 2 2 13 13 2 2 12 12 5 5 15 15 5 5 14 14 10 10 23 23 10 10 24 24 9 9 18 18 9 9 17 17 16 16 27 27 16 16 28 28 1 1 17 17 18 18 29 2 2 2 2 2 2 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 10 10 10 10 10 10 11 11 19 19 16 16 16 16 19 19 19 19 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 12 13 12 13 12 13 14 15 8 9 17 18 17 18 5 8 5 8 14 23 14 23 15 24 15 24 3 12 3 12 13 25 13 25 3 11 3 11 11 25 11 25 20 27 20 27 21 28 21 28 1 22 1 22 22 29 22 29 21 30 21 30 20 30 20 -90.4894 89.6622 19.7288 -160.1196 159.3087 -20.5397 -179.8632 -0.1869 -0.0135 179.9827 179.6469 -0.3656 -0.3272 179.6603 -179.9836 0.0124 -0.0089 179.9871 -179.4789 -0.2256 0.3604 179.6136 179.4837 0.1639 -0.3542 -179.674 0.0695 -179.8241 -179.6334 0.473 179.8912 0.1284 -0.4481 179.7892 179.6925 -0.4143 0.4258 -179.6809 0.387 -179.8523 179.7089 -0.5304 -179.9986 -0.0036 0.0136 -179.9914 -179.9647 0.0673 0.0224 -179.9457 179.9385 -0.0454 -0.0566 179.9595 -0.0287 179.983 179.9391 -0.0492 -179.9445 0.0506 0.0392 -179.9657 -0.0013 -179.9964 179.987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 339.6582063999998 AuxInfo=1/0/N:21,22,18,13,15,17,12,20,16,10,14,11,19,1,3,4,9,8,6,7,5,2/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:30ClSFFOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;s2;s2;;;s2;s5;s10;s10;s3s11s12;s11s13;s9;s16;s16;s5s8s9;s1s17;s18;s20s21;s12;s13;s15;s9;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.133048 0.000000 8.939523 5.065861 0.000000 13.542262 1.580048 5.575589 0.000000 7.262631 5.874174 2.565454 6.385355 0.000000 13.706696 1.430078 5.139871 2.367438 6.490439 0.000000 13.706751 1.430418 6.174960 2.366854 6.550870 2.518950 0.000000 6.984951 6.795298 4.829370 7.263306 2.320314 7.750354 7.039734 0.000000 5.103639 8.045852 4.417683 8.507690 2.219144 8.704150 8.611024 2.364763 0.000000 11.410590 1.722464 3.625251 2.562283 4.152728 2.602637 2.599021 5.181517 6.324932 0.000000 8.626960 4.506274 2.357681 5.069225 1.379003 5.197560 5.181591 2.839298 3.544976 2.783847 0.000000 10.793230 2.701053 2.364972 3.370321 3.623064 2.950938 3.855136 5.235317 5.837584 1.404597 2.443592 0.000000 10.785778 2.705094 4.109301 3.370802 3.718651 3.857796 2.958849 4.143322 5.694344 1.396985 2.401837 2.437907 0.000000 9.412559 3.980662 1.330354 4.560522 2.321201 4.328149 4.975819 4.231397 4.505497 2.396334 1.419061 1.387859 2.779601 0.000000 9.399741 4.013690 3.633811 4.588342 2.487646 5.016680 4.347468 2.781699 4.323317 2.433303 1.393841 2.838615 1.400177 2.440088 0.000000 3.986295 9.341187 5.844934 9.781502 3.613682 10.067602 9.805158 3.006282 1.435068 7.631200 4.881495 7.235460 6.869903 5.923244 5.471591 0.000000 2.685799 10.462979 6.494724 10.893591 4.606429 11.081819 11.022843 4.391102 2.421075 8.741036 5.957905 8.185607 8.100464 6.820005 6.716399 1.409369 0.000000 4.507562 9.655138 6.791433 10.081524 4.332898 10.532101 9.931841 2.896553 2.486758 7.999160 5.401190 7.839720 7.033008 6.630265 5.653746 1.404279 2.449429 0.000000 6.410314 6.853356 3.977308 7.334320 1.420671 7.632877 7.320349 1.202874 1.389142 5.151330 2.453114 4.879897 4.383673 3.670356 2.991021 2.495683 3.729984 2.965498 0.000000 1.724777 11.718106 7.883584 12.135584 5.909823 12.392994 12.202378 5.340575 3.692433 10.001661 7.230873 9.518450 9.269379 8.166124 7.871306 2.399743 1.393912 2.782788 4.890823 0.000000 3.987096 11.024599 8.133643 11.434010 5.714178 11.920872 11.253646 4.237228 3.749267 9.381231 6.798317 9.236702 8.380006 8.020245 7.014367 2.416747 2.813570 1.397155 4.360591 2.401595 0.000000 2.694032 11.999312 8.630363 12.407995 6.400305 12.801185 12.335301 5.310258 4.236690 10.314005 7.618650 10.011874 9.421267 8.717754 8.029017 2.802527 2.447349 2.432488 5.173851 1.396936 1.398173 0.000000 11.477350 2.864466 2.641567 3.458968 4.488170 2.578365 4.196095 6.273225 6.660923 2.183773 3.443738 1.098845 3.436453 2.166992 3.937412 8.084806 8.934090 8.787149 5.822400 10.297026 10.180036 10.882282 0.000000 11.473530 2.860811 5.208359 3.449578 4.631390 4.192864 2.580270 4.601576 6.443868 2.169089 3.395258 3.432774 1.099132 3.878691 2.157677 7.503362 8.803045 7.480787 5.077838 9.892515 8.768882 9.906952 4.343409 0.000000 9.051526 4.877767 4.527628 5.392489 2.803946 5.983738 4.971870 2.117084 4.138224 3.427245 2.172941 3.935634 2.172681 3.441832 1.097040 5.066301 6.407897 4.994698 2.749488 7.437157 6.295812 7.419881 5.034419 2.487084 0.000000 5.104932 8.108396 3.924825 8.570187 2.273297 8.614676 8.819296 3.225260 1.028923 6.394721 3.647349 5.691503 5.979474 4.308397 4.687217 2.120013 2.571087 3.391146 2.081515 3.958774 4.536076 4.779866 6.384627 6.844748 4.725470 0.000000 2.827850 10.462518 6.114158 10.893760 4.606950 10.955181 11.144325 4.919863 2.652299 8.746922 5.985910 8.030010 8.270556 6.642931 6.931025 2.188969 1.088937 3.444272 4.041432 2.159908 3.902378 3.428113 8.670942 9.072849 6.790069 2.355290 0.000000 5.602413 8.958686 6.647727 9.384540 4.091914 9.927265 9.123454 2.179693 2.747131 7.360037 4.941187 7.373946 6.281540 6.275582 4.948533 2.179734 3.444583 1.094894 2.672116 3.877651 2.161691 3.420376 8.383140 6.618615 4.159640 3.764143 4.356880 0.000000 4.852205 11.421733 8.928002 11.817323 6.429645 12.402728 11.526828 4.657308 4.636416 9.836000 7.390822 9.831781 8.732161 8.688047 7.418373 3.405735 3.905859 2.154682 5.024802 3.394559 1.092290 2.158520 10.821963 8.994205 6.582460 5.500519 4.994663 2.477777 0.000000 2.845987 13.051058 9.715261 13.450354 7.487397 13.872745 13.351129 6.318532 5.326033 11.374372 8.695208 11.095622 10.450469 9.805839 9.064836 3.892059 3.430289 3.422064 6.245901 2.166307 2.168841 1.089554 11.970856 10.896191 8.412623 5.848659 4.320172 4.321456 2.497174 0.000000 0.9165121 0.0666315 0.0628925 -18.80485 -18.78644 -18.78583 -14.08451 -10.10017 -10.03572 -10.02570 -9.98917 -9.98167 -9.97763 -9.96675 -9.96244 -9.95375 -9.94027 -9.93353 -9.93029 -9.92649 -9.20347 -7.98291 -7.02880 -7.01535 -7.01473 -6.00197 -6.00084 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0.81408 0.76835 0.28361 0.81697 0.93046 0.82962 -0.11078 -0.19346 0.15209 1.17427 0.81406 0.74398 0.54282 0.90276 0.92423 0.82886 0.06702 0.21235 0.23764 1.17430 0.81411 0.74930 0.54584 0.95571 0.89683 0.79720 0.07878 0.11842 0.22448 1.17443 0.81424 0.79897 0.13285 0.83749 0.85121 0.81405 0.11289 0.08009 0.13121 1.17438 0.81396 0.75721 0.58854 0.86482 0.89464 0.83775 -0.05325 -0.00144 0.21658 1.17439 0.81408 0.75729 0.52649 0.92007 0.92789 0.76834 -0.06374 0.14661 0.22383 1.17434 0.81410 0.75212 0.51205 0.95316 0.88533 0.79713 0.16950 -0.01231 0.19634 0.49945 0.19144 0.50505 0.21217 0.49911 0.18104 0.48241 0.16556 0.51339 0.22557 0.50588 0.19618 0.51558 0.24436 0.51293 0.22537 -6.4129 -0.0576 -0.0475 6.4133 -185.5949 -136.6193 -142.9459 -7.1829 -2.1608 2.4331 -30.5415 18.4340 12.1075 -7.1829 -2.1608 2.4331 -328.5154 41.5428 -6.7369 -32.5674 47.5627 15.9938 4.0658 13.9600 6.4186 -13.3168 -20474.5547 -1129.4577 -371.3799 -539.2379 -399.3220 -88.1102 -142.9482 -286.7543 -166.6068 -3161.9022 -3178.5455 -252.0305 -9.2066 -95.3220 15.4659 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.6582063999998 AuxInfo=1/0/N:21,22,18,13,15,17,12,20,16,10,14,11,19,1,3,4,9,8,6,7,5,2/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:30ClSFFOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;s2;s2;;;s2;s5;s10;s10;s3s11s12;s11s13;s9;s16;s16;s5s8s9;s1s17;s18;s20s21;s12;s13;s15;s9;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.364901 0.000000 8.973148 5.210786 0.000000 13.746241 1.855970 5.745200 0.000000 7.330289 6.034695 2.661748 6.550627 0.000000 13.963818 1.606729 5.295952 2.768195 6.729566 0.000000 14.048583 1.606161 6.460640 2.767192 6.802193 2.823143 0.000000 7.136897 7.021205 5.004339 7.487504 2.393237 8.088307 7.308477 0.000000 5.194013 8.221697 4.524028 8.671629 2.236586 8.960143 8.862124 2.371897 0.000000 11.503125 1.862862 3.665455 2.798212 4.172936 2.854878 2.855558 5.276466 6.360606 0.000000 8.724139 4.644312 2.425129 5.229355 1.398705 5.419782 5.419943 2.952041 3.584982 2.781463 0.000000 10.877133 2.805281 2.407196 3.547959 3.679542 3.122807 4.098065 5.370813 5.911887 1.405744 2.469610 0.000000 10.952076 2.815616 4.207728 3.548090 3.772443 4.105025 3.145352 4.254819 5.758630 1.402775 2.445923 2.479677 0.000000 9.481661 4.096239 1.394784 4.714360 2.365473 4.506043 5.214489 4.351112 4.568990 2.382916 1.423236 1.398018 2.813049 0.000000 9.559062 4.130515 3.716635 4.738864 2.517584 5.249808 4.539985 2.890825 4.371116 2.417307 1.416806 2.861182 1.411279 2.450649 0.000000 4.102919 9.537447 5.930781 9.959972 3.635455 10.338609 10.076549 3.037005 1.425248 7.686163 4.937811 7.314712 6.964417 5.986027 5.554541 0.000000 2.779620 10.627813 6.522955 11.037472 4.603219 11.301958 11.277617 4.428251 2.420825 8.765089 5.983880 8.225401 8.174875 6.844911 6.779831 1.419862 0.000000 4.634556 9.932565 6.945797 10.339635 4.414568 10.897576 10.268744 2.966317 2.499538 8.135230 5.532078 7.994925 7.205484 6.762067 5.816013 1.418781 2.462953 0.000000 6.514200 7.041554 4.094178 7.518849 1.443715 7.911819 7.579014 1.247800 1.373531 5.200207 2.509926 4.964237 4.461871 3.739595 3.055717 2.508393 3.735437 3.032697 0.000000 1.820991 11.925390 7.926884 12.317985 5.935433 12.652142 12.499934 5.412118 3.708616 10.066192 7.293438 9.588775 9.390813 8.217875 7.982320 2.430850 1.404422 2.813601 4.929616 0.000000 4.099938 11.328902 8.278785 11.715397 5.800399 12.306061 11.622113 4.329769 3.766908 9.540250 6.941831 9.402609 8.583455 8.157404 7.204615 2.437803 2.820099 1.410977 4.438589 2.417037 0.000000 2.793556 12.275208 8.734336 12.658158 6.469510 13.142158 12.689083 5.407760 4.264747 10.444040 7.737571 10.145008 9.604128 8.825764 8.199364 2.841041 2.463418 2.466668 5.246627 1.408137 1.413455 0.000000 11.527418 2.949381 2.653382 3.632260 4.539064 2.697405 4.435717 6.402616 6.731177 2.198012 3.461537 1.093915 3.474486 2.173627 3.955065 8.152391 8.957539 8.928809 5.899565 10.344985 10.327593 10.993294 0.000000 11.674993 2.937192 5.301383 3.606136 4.687422 4.425481 2.703652 4.716449 6.513215 2.177638 3.442593 3.463230 1.093805 3.906649 2.182112 7.614434 8.897847 7.675721 5.163191 10.042899 9.005789 10.124202 4.370200 0.000000 9.230691 4.993653 4.595338 5.531246 2.800284 6.222017 5.144746 2.193649 4.156672 3.413471 2.173947 3.951162 2.178107 3.439045 1.090028 5.139237 6.469714 5.154019 2.783220 7.556391 6.494767 7.601335 5.045033 2.522973 0.000000 5.168787 8.228878 3.973440 8.679643 2.231903 8.802547 9.028546 3.215035 1.023292 6.375008 3.624453 5.710209 5.991036 4.317239 4.678135 2.104813 2.561333 3.396660 2.030893 3.960840 4.542423 4.794130 6.403394 6.859994 4.689949 0.000000 2.897374 10.564671 6.077288 10.976480 4.559851 11.098718 11.348371 4.936734 2.644789 8.711747 5.956875 8.009367 8.290393 6.611473 6.940716 2.195575 1.095413 3.461035 4.016699 2.172115 3.915421 3.449195 8.633803 9.110682 6.799327 2.336822 0.000000 5.725724 9.274205 6.843596 9.683787 4.199720 10.342983 9.486500 2.260392 2.755603 7.536679 5.108390 7.569603 6.488888 6.443480 5.146568 2.181912 3.451457 1.091176 2.756070 3.904776 2.181755 3.455135 8.566521 6.848593 4.356282 3.766009 4.364842 0.000000 4.961866 11.773383 9.105893 12.146232 6.539777 12.842687 11.934368 4.764520 4.659471 10.040735 7.568730 10.037735 8.979137 8.858749 7.648713 3.428436 3.914906 2.166930 5.120616 3.410230 1.094807 2.168619 11.009434 9.281484 6.826275 5.512215 5.010219 2.504143 0.000000 2.929536 13.341759 9.817569 13.713360 7.561530 14.225714 13.721063 6.425150 5.357389 11.517341 8.822665 11.235813 10.649661 9.918576 9.250127 3.933971 3.450495 3.459962 6.325506 2.179796 2.191010 1.092955 12.086248 11.135326 8.613941 5.865432 4.345272 4.362993 2.515319 0.000000 0.8234960 0.0641438 0.0605106 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= 221 221 222 222 222 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 12246 NPrTT= 62612 LenC2= 9074 LenP2D= 28374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.09D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 222 222 222 222 222 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1911.29369905215 -1911.11384112438 0.179857927769 -1911.74869093039 -0.634849806010 -1911.81205176483 -0.063360834442 -1911.96190063946 -0.149848874633 -1911.98064463515 -0.018743995683 -1911.98500058356 -0.004355948417 -1911.98527637146 -0.000275787891 -1911.98535083406 -0.000074462605 -1911.98535680625 -0.000005972186 -1911.98542177119 -0.000064964946 -1911.98542753252 -0.000005761329 -1911.98542416415 0.000003368372 -1911.98542862055 -0.000004456397 -1911.98542874534 -0.000000124789 -1911.98542874888 -0.000000003548 -1911.98542874902 -0.000000000135 -1911.98542874903 -0.000000000014 -1911.98542874909 -0.000000000055 -1911.98542875 19 1.907514476960e+03 -8.381580401945e+03 2.625584497004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212146 IEndB= 212146 NGot= 402653184 MDV= 402521435 LenX= 402521435 LenY= 402457490 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. -2.52302581e+00 -2.26806109e-02 -1.86843171e-02 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 17 16 9 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.034958589 -0.027323772 -0.010435112 -0.100470839 -0.008126597 -0.010599672 -0.018157638 -0.044455150 -0.015977080 0.020540826 -0.043739771 0.136783175 -0.004220922 -0.008367536 -0.003170439 0.092902957 -0.134972705 -0.117178485 0.049251397 0.194380265 -0.005515415 0.001698139 0.062920435 0.022252522 -0.004838666 0.011212444 0.003843499 -0.056167039 -0.007433887 -0.004322209 0.001901063 -0.010564896 -0.002912376 0.008398555 -0.009402621 -0.001978715 0.005832156 0.014898791 0.006254296 0.018262246 0.038860736 0.013406779 -0.000383348 0.015106528 0.004453575 0.015576818 -0.011776223 -0.003772416 0.004235118 0.002608530 0.001014268 0.010248345 0.011518731 0.004312906 -0.018891464 -0.066846606 -0.024014673 0.017125157 0.012984890 0.004943366 -0.001983479 0.007514150 0.002588830 -0.006995406 0.006056593 0.001961434 -0.002407457 0.001289675 0.000237707 0.000123781 -0.002786746 -0.001096439 0.003993716 -0.005004091 -0.001581804 0.003271493 0.006527666 0.002395849 0.001134374 -0.003614919 -0.001241873 -0.001817287 -0.002839402 -0.001070887 -0.000406164 0.001419064 0.000486675 -0.002797843 -0.000043576 -0.000067285 0.194380265 0.038651803 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1912.09235674945 -1912.09237567793 -0.000018928488 -1912.09236199713 0.000013680806 -1912.09237845717 -0.000016460044 -1912.09237982501 -0.000001367837 -1912.09237985223 -0.000000027221 -1912.09237986124 -0.000000009007 -1912.09237986192 -0.000000000679 -1912.09237986226 -0.000000000347 -1912.09237986228 -0.000000000016 -1912.09237986230 -0.000000000019 -1912.09237986 11 1.905030514505e+03 -8.257892410651e+03 2.565774474376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212146 IEndB= 212146 NGot= 402653184 MDV= 402521435 LenX= 402521435 LenY= 402457490 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 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 -100.721582 -88.350254 -24.318569 -24.265541 -18.866404 -18.819425 -18.819333 -18.804794 -14.092924 -10.104472 -10.044363 -10.037296 -10.003974 -9.997685 -9.992419 -9.977780 -9.973171 -9.964831 -9.948963 -9.941865 -9.939853 -9.935586 -9.200591 -7.940886 -7.026454 -7.012575 -7.012204 -5.960748 -5.959249 -5.958058 -1.151178 -1.069170 -1.068648 -1.005088 -0.997394 -0.938256 -0.922139 -0.852399 -0.831744 -0.785562 -0.764784 -0.744758 -0.726174 -0.698559 -0.683826 -0.640852 -0.624098 -0.600834 -0.591713 -0.563706 -0.548146 -0.527386 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4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 0.74384 1.22401 0.97468 1.01025 1.08943 0.92990 1.79167 1.79445 1.80134 0.22809 0.22794 0.22785 0.78319 0.81781 0.90067 0.74679 0.80292 0.95309 0.74108 1.22731 0.97819 1.00473 1.17557 0.52392 1.79805 1.79646 1.79525 0.20866 0.20761 0.20964 0.71797 0.70974 0.66718 0.45218 0.24112 0.45084 1.13100 0.86129 1.02895 0.91605 1.37648 1.17056 1.36677 0.46408 0.37011 0.48239 1.13116 0.86131 1.02672 0.95732 1.39295 1.36046 1.09313 0.54920 0.53226 0.43609 1.13229 0.85940 0.94364 0.89110 0.98230 1.20362 1.26152 0.19118 0.38383 0.46717 1.13291 0.85879 0.99037 1.01116 1.18664 1.02440 1.03824 0.45449 0.38129 0.39439 1.13291 0.85879 0.99045 1.01129 1.23646 0.83215 1.18050 0.48047 0.28198 0.46657 1.13252 0.85916 0.97571 0.85626 1.28552 1.03589 1.06390 0.42025 0.23440 0.37812 1.15908 0.83117 0.82247 0.74000 0.96359 1.01801 1.15657 0.10699 0.22216 0.43550 1.17441 0.81391 0.75006 0.60764 0.76818 0.94086 0.87881 -0.06853 -0.00165 0.23539 1.17440 0.81404 0.77456 0.29860 0.75273 0.94477 0.84824 -0.05137 0.01602 0.18467 1.17431 0.81408 0.75114 0.56387 0.91651 0.92816 0.79725 0.05660 0.12277 0.20039 1.17437 0.81404 0.75307 0.56983 0.91298 0.93080 0.77380 -0.02380 0.11332 0.19380 1.17445 0.81390 0.77420 0.33397 0.91992 0.74053 0.84553 -0.03410 0.04926 0.17673 1.17434 0.81408 0.75429 0.54203 0.92815 0.91574 0.78457 -0.01730 0.12380 0.21922 1.17439 0.81412 0.76744 0.29281 0.80965 0.93028 0.83078 -0.10226 -0.18916 0.15491 1.17430 0.81408 0.74495 0.55363 0.89727 0.92113 0.82317 0.05888 0.20507 0.23890 1.17433 0.81412 0.75084 0.55261 0.94781 0.89394 0.79026 0.08163 0.12384 0.22446 1.17450 0.81427 0.79910 0.15434 0.82376 0.83824 0.80627 0.12308 0.07642 0.13899 1.17451 0.81398 0.75277 0.62822 0.84553 0.86213 0.82487 -0.05343 -0.01247 0.21410 1.17442 0.81411 0.75773 0.53280 0.91143 0.92353 0.76643 -0.06097 0.14195 0.22646 1.17437 0.81412 0.75335 0.52871 0.95171 0.87771 0.78965 0.16578 -0.00962 0.19933 0.49872 0.18311 0.50477 0.20497 0.50141 0.17490 0.48547 0.16009 0.51021 0.23150 0.50696 0.19421 0.51372 0.24711 0.51039 0.22646 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 Cl S F F O O O O N C C C C C C C C C C C C C H H H H H H H H -0.047911 1.094494 -0.167670 -0.340603 -0.316065 -0.472676 -0.471574 -0.241740 -0.455537 -0.099077 0.243340 -0.325073 -0.212216 0.205614 -0.238915 0.517017 -0.431376 -0.353843 0.251016 -0.050206 -0.187875 -0.245119 0.318170 0.290263 0.323689 0.354441 0.258291 0.298826 0.239167 0.263148 0.00000 -2.62143487e+00 2.44068451e-01 -2.56434634e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6630 0.6204 -0.6518 6.7235 -189.0069 -137.9774 -145.6457 -6.6638 -7.2612 2.7512 -31.4636 19.5659 11.8976 -6.6638 -7.2612 2.7512 -367.4856 51.0313 -7.0135 -32.0157 76.1483 -4.7306 -8.3621 17.4175 8.1613 -8.5092 -21485.8289 -1222.6259 -418.8316 -582.4289 -594.9439 -91.3548 -152.1960 -311.3182 -173.7815 -3297.7811 -3382.4371 -275.6757 10.9152 -98.0048 19.2756 0 -1912.0923799 4.836E-9 9.235E-5 -23.3923912,14.5468033,8.8455879,-4.9543489,-5.3985505,2.0454293 C01 [X(C13H8Cl1F2N1O4S1)] -2.6214349 0.2440685 -0.2564346 @ -0.000006680 -0.000009802 -0.000005955 0.000163236 0.000100661 -0.000300517 -0.000064662 -0.000143996 -0.000058322 0.000035885 -0.000071250 0.000249969 0.000088742 0.000018709 -0.000038616 -0.000084050 0.000187400 0.000113067 -0.000042460 -0.000234293 -0.000029880 0.000036237 0.000032223 -0.000007261 -0.000043105 -0.000052491 -0.000026097 -0.000144304 -0.000054943 -0.000081610 0.000011975 -0.000106279 -0.000021991 0.000069353 0.000080669 0.000039737 -0.000067516 -0.000083257 0.000009763 -0.000023982 0.000287102 0.000129690 0.000098951 -0.000008110 -0.000018489 0.000014805 0.000038432 0.000006166 -0.000181541 -0.000129031 -0.000054279 -0.000088620 -0.000039564 -0.000020951 -0.000077683 0.000079007 0.000089291 0.000270712 0.000197891 0.000076317 0.000075493 -0.000055363 -0.000019344 -0.000080768 -0.000064593 -0.000026181 0.000004231 -0.000021907 -0.000017454 -0.000004276 0.000025334 -0.000001239 -0.000031000 0.000025939 0.000013822 -0.000007577 -0.000056698 -0.000019338 -0.000003693 0.000044195 0.000015473 0.000044479 0.000020907 0.000009502 0.000000790 -0.000007051 -0.000003350 0.000037028 0.000000157 -0.000001924 339.6582063999998 AuxInfo=1/0/N:21,22,18,13,15,17,12,20,16,10,14,11,19,1,3,4,9,8,6,7,5,2/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:30ClSFFOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;s2;s2;;;s2;s5;s10;s10;s3s11s12;s11s13;s9;s16;s16;s5s8s9;s1s17;s18;s20s21;s12;s13;s15;s9;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000211576 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H8ClF2NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.6582063999998 0 1 AuxInfo=1/0/N:21,22,18,13,15,17,12,20,16,10,14,11,19,1,3,4,9,8,6,7,5,2/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:30ClSFFOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;s2;s2;;;s2;s5;s10;s10;s3s11s12;s11s13;s9;s16;s16;s5s8s9;s1s17;s18;s20s21;s12;s13;s15;s9;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17438.inp" -scrdir="/scratch/" chk=000211576-Freq.chk nprocshared=4 mem=3GB #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 000211576 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 35 32 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000314 0.000093 0.148968 0.031120 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.174100e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1874.9950067691 252 584 252 88 88 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 30 30 30 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 0 339.6582063999998 AuxInfo=1/0/N:21,22,18,13,15,17,12,20,16,10,14,11,19,1,3,4,9,8,6,7,5,2/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:30ClSFFOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;s2;s2;;;s2;s5;s10;s10;s3s11s12;s11s13;s9;s16;s16;s5s8s9;s1s17;s18;s20s21;s12;s13;s15;s9;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.364901 0.000000 8.973147 5.210787 0.000000 13.746240 1.855971 5.745200 0.000000 7.330288 6.034696 2.661748 6.550628 0.000000 13.963817 1.606730 5.295953 2.768196 6.729566 0.000000 14.048583 1.606161 6.460641 2.767192 6.802194 2.823143 0.000000 7.136897 7.021205 5.004339 7.487503 2.393237 8.088306 7.308476 0.000000 5.194013 8.221697 4.524027 8.671629 2.236585 8.960143 8.862124 2.371897 0.000000 11.503124 1.862863 3.665455 2.798213 4.172936 2.854878 2.855559 5.276465 6.360605 0.000000 8.724138 4.644313 2.425129 5.229355 1.398705 5.419783 5.419944 2.952041 3.584982 2.781463 0.000000 10.877133 2.805281 2.407197 3.547958 3.679543 3.122806 4.098065 5.370813 5.911888 1.405744 2.469610 0.000000 10.952076 2.815616 4.207728 3.548089 3.772444 4.105025 3.145352 4.254819 5.758630 1.402774 2.445924 2.479676 0.000000 9.481661 4.096239 1.394784 4.714360 2.365474 4.506042 5.214489 4.351112 4.568990 2.382916 1.423237 1.398018 2.813049 0.000000 9.559062 4.130515 3.716636 4.738864 2.517585 5.249807 4.539985 2.890825 4.371116 2.417306 1.416806 2.861182 1.411279 2.450650 0.000000 4.102918 9.537447 5.930781 9.959972 3.635455 10.338609 10.076549 3.037005 1.425249 7.686163 4.937810 7.314713 6.964418 5.986027 5.554542 0.000000 2.779619 10.627814 6.522955 11.037472 4.603219 11.301958 11.277618 4.428251 2.420825 8.765089 5.983880 8.225402 8.174875 6.844912 6.779831 1.419862 0.000000 4.634556 9.932565 6.945796 10.339635 4.414567 10.897576 10.268744 2.966317 2.499538 8.135229 5.532078 7.994925 7.205484 6.762067 5.816013 1.418781 2.462953 0.000000 6.514199 7.041555 4.094177 7.518849 1.443715 7.911819 7.579015 1.247800 1.373531 5.200206 2.509926 4.964237 4.461872 3.739596 3.055717 2.508393 3.735437 3.032697 0.000000 1.820991 11.925390 7.926884 12.317985 5.935433 12.652142 12.499934 5.412118 3.708616 10.066192 7.293437 9.588775 9.390813 8.217875 7.982321 2.430849 1.404422 2.813601 4.929616 0.000000 4.099938 11.328902 8.278785 11.715397 5.800398 12.306062 11.622113 4.329769 3.766909 9.540250 6.941831 9.402609 8.583455 8.157405 7.204615 2.437803 2.820099 1.410977 4.438589 2.417037 0.000000 2.793555 12.275208 8.734335 12.658157 6.469510 13.142158 12.689083 5.407760 4.264747 10.444039 7.737571 10.145008 9.604128 8.825764 8.199364 2.841040 2.463417 2.466668 5.246626 1.408137 1.413454 0.000000 11.527417 2.949381 2.653383 3.632260 4.539064 2.697405 4.435717 6.402616 6.731176 2.198012 3.461538 1.093914 3.474486 2.173627 3.955065 8.152391 8.957539 8.928809 5.899565 10.344985 10.327593 10.993293 0.000000 11.674993 2.937192 5.301384 3.606136 4.687423 4.425481 2.703652 4.716449 6.513216 2.177638 3.442593 3.463230 1.093805 3.906650 2.182112 7.614434 8.897848 7.675722 5.163192 10.042899 9.005789 10.124203 4.370200 0.000000 9.230691 4.993653 4.595338 5.531245 2.800284 6.222017 5.144746 2.193649 4.156672 3.413470 2.173947 3.951162 2.178107 3.439045 1.090028 5.139238 6.469715 5.154019 2.783220 7.556391 6.494768 7.601336 5.045032 2.522973 0.000000 5.168787 8.228879 3.973440 8.679643 2.231903 8.802547 9.028547 3.215035 1.023291 6.375008 3.624453 5.710210 5.991036 4.317240 4.678135 2.104813 2.561333 3.396660 2.030893 3.960839 4.542423 4.794129 6.403394 6.859995 4.689950 0.000000 2.897373 10.564672 6.077288 10.976480 4.559851 11.098718 11.348372 4.936734 2.644789 8.711747 5.956875 8.009368 8.290393 6.611473 6.940716 2.195575 1.095413 3.461035 4.016699 2.172114 3.915420 3.449194 8.633803 9.110682 6.799327 2.336822 0.000000 5.725723 9.274206 6.843596 9.683787 4.199720 10.342984 9.486501 2.260393 2.755603 7.536678 5.108390 7.569603 6.488888 6.443481 5.146568 2.181911 3.451457 1.091175 2.756070 3.904775 2.181754 3.455134 8.566521 6.848594 4.356282 3.766008 4.364842 0.000000 4.961866 11.773384 9.105893 12.146232 6.539777 12.842688 11.934369 4.764521 4.659472 10.040735 7.568730 10.037736 8.979138 8.858750 7.648714 3.428437 3.914906 2.166930 5.120616 3.410230 1.094808 2.168619 11.009434 9.281484 6.826276 5.512216 5.010219 2.504144 0.000000 2.929535 13.341760 9.817569 13.713359 7.561529 14.225714 13.721064 6.425150 5.357389 11.517340 8.822665 11.235813 10.649662 9.918577 9.250128 3.933971 3.450495 3.459962 6.325506 2.179795 2.191010 1.092955 12.086248 11.135327 8.613941 5.865432 4.345271 4.362992 2.515320 0.000000 C13H8ClF2NO4S 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 0 339.6582063999998 AuxInfo=1/0/N:21,22,18,13,15,17,12,20,16,10,14,11,19,1,3,4,9,8,6,7,5,2/E:(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1/rA:30ClSFFOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;;s2;s2;;;s2;s5;s10;s10;s3s11s12;s11s13;s9;s16;s16;s5s8s9;s1s17;s18;s20s21;s12;s13;s15;s9;s17;s18;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8234959 0.0641438 0.0605106 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= 12246 NPrTT= 62612 LenC2= 9074 LenP2D= 28374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.09D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 222 222 222 222 222 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1911.34875627992 -1910.80326012698 0.545496152944 -1911.31939134603 -0.516131219052 -1910.50719633329 0.812195012735 -1911.76910868206 -1.261912348766 -1911.85660207732 -0.087493395259 -1912.02673421639 -0.170132139069 -1912.08351632763 -0.056782111243 -1912.09065565002 -0.007139322387 -1912.09200534222 -0.001349692204 -1912.09217238792 -0.000167045699 -1912.09221058321 -0.000038195287 -1912.09221303622 -0.000002453008 -1912.09234003915 -0.000127002934 -1912.09234341328 -0.000003374131 -1912.09234249627 0.000000917013 -1912.09234347924 -0.000000982973 -1912.09234363316 -0.000000153916 -1912.09234363765 -0.000000004495 -1912.09234363792 -0.000000000266 -1912.09234363806 -0.000000000142 -1912.09234363810 -0.000000000044 -1912.09234363809 0.000000000016 -1912.09234364 23 1.905030826980e+03 -8.257893074080e+03 2.565774896692e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212554 IEndB= 212554 NGot= 402653184 MDV= 402521027 LenX= 402521027 LenY= 402457082 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.55D-14 1.08D-09 XBig12= 8.39D+02 1.02D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.55D-14 1.08D-09 XBig12= 3.96D+02 5.12D+00. 90 vectors produced by pass 2 Test12= 1.55D-14 1.08D-09 XBig12= 1.94D+00 3.42D-01. 90 vectors produced by pass 3 Test12= 1.55D-14 1.08D-09 XBig12= 2.12D-03 1.13D-02. 87 vectors produced by pass 4 Test12= 1.55D-14 1.08D-09 XBig12= 1.39D-06 1.11D-04. 26 vectors produced by pass 5 Test12= 1.55D-14 1.08D-09 XBig12= 1.58D-10 1.20D-06. 4 vectors produced by pass 6 Test12= 1.55D-14 1.08D-09 XBig12= 2.57D-14 2.16D-08. 3 vectors produced by pass 7 Test12= 1.55D-14 1.08D-09 XBig12= 2.24D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 480 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.175 7.884 196.815 4.384 0.850 87.017 593.678 26.605 513.447 14.974 3.709 174.713 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2512.900S 2017-11-19T12:29:05.000+01:00 -100.72158 -88.35025 -24.31856 -24.26554 -18.86639 -18.81942 -18.81933 -18.80478 -14.09293 -10.10447 -10.04436 -10.03729 -10.00397 -9.99768 -9.99242 -9.97777 -9.97317 -9.96483 -9.94896 -9.94186 -9.93985 -9.93558 -9.20059 -7.94088 -7.02645 -7.01257 -7.01220 -5.96075 -5.95925 -5.95806 -1.15117 -1.06917 -1.06865 -1.00509 -0.99739 -0.93826 -0.92214 -0.85240 -0.83174 -0.78556 -0.76478 -0.74476 -0.72617 -0.69855 -0.68382 -0.64085 -0.62410 -0.60083 -0.59171 -0.56371 -0.54815 -0.52739 -0.51367 -0.50106 -0.48554 -0.47881 -0.47470 -0.46985 -0.45796 -0.44517 -0.44337 -0.44061 -0.43850 -0.43072 -0.42217 -0.40930 -0.39466 -0.39290 -0.37660 -0.37204 -0.36269 -0.36062 -0.35760 -0.34827 -0.33538 -0.33122 -0.32744 -0.31663 -0.29780 -0.29686 -0.29100 -0.28730 -0.28365 -0.28254 -0.28027 -0.26571 -0.24919 -0.23360 -0.16189 -0.11804 -0.09360 -0.08724 -0.07196 -0.06619 -0.03626 -0.03467 -0.02937 -0.01234 -0.00467 0.02756 0.04947 0.05225 0.06966 0.08300 0.08519 0.10501 0.11390 0.11787 0.12347 0.12904 0.14323 0.16319 0.16694 0.17832 0.18443 0.20122 0.20294 0.20444 0.22604 0.23263 0.24509 0.25132 0.25517 0.25963 0.26426 0.27898 0.28792 0.28924 0.29430 0.29834 0.30298 0.31339 0.32480 0.33007 0.33230 0.33966 0.34287 0.34622 0.34802 0.35518 0.35932 0.36229 0.36794 0.37688 0.37922 0.39145 0.39597 0.39948 0.40663 0.40826 0.42964 0.44567 0.45347 0.45814 0.47707 0.48185 0.48704 0.49969 0.52059 0.53332 0.54165 0.54475 0.55721 0.57321 0.57994 0.59126 0.59433 0.60138 0.60791 0.63323 0.64866 0.65957 0.66454 0.66978 0.67807 0.68229 0.70645 0.72804 0.75069 0.75572 0.76112 0.76634 0.77492 0.78613 0.80018 0.82102 0.84264 0.86373 0.87648 0.87903 0.88766 0.89525 0.90238 0.90953 0.93083 0.93508 0.94801 0.96073 0.97293 0.97747 0.99870 1.00601 1.02597 1.04751 1.07183 1.10559 1.12220 1.15426 1.19522 1.22130 1.24739 1.27408 1.32819 1.34549 1.38560 1.39492 1.40587 1.47494 1.66663 1.67286 1.73695 1.90241 4.96537 5.01589 5.05578 5.85695 5.88951 5.89114 7.24583 8.79246 22.19642 22.25490 22.34486 22.46101 22.49465 22.51654 22.52643 22.55807 22.60760 22.63805 22.64442 22.71323 22.73892 31.45038 41.38742 41.39140 41.47239 41.48857 52.84442 52.94940 191.47300 217.69480 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 Cl S F F O O O O N C C C C C C C C C C C C C H H H H H H H H -0.047909 1.094592 -0.167671 -0.340635 -0.316150 -0.472673 -0.471624 -0.241830 -0.455582 -0.099142 0.243593 -0.324899 -0.212379 0.205672 -0.239200 0.517225 -0.431417 -0.353818 0.251111 -0.050230 -0.187864 -0.245140 0.318144 0.290277 0.323721 0.354454 0.258279 0.298771 0.239167 0.263154 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 Cl S F F O O O O N C C C C C C C C C C C C C -0.047909 1.094592 -0.167671 -0.340635 -0.316150 -0.472673 -0.471624 -0.241830 -0.101128 -0.099142 0.243593 -0.006755 0.077898 0.205672 0.084521 0.517225 -0.173138 -0.055047 0.251111 -0.050230 0.051304 0.018015 0.00000 2.62715255e+00 -1.89966717e-01 -2.39486902e-01 3.79175487e+02 7.88369560e+00 1.96814764e+02 4.38432690e+00 8.50081053e-01 8.70169275e+01 -5.6353 -1.7608 -0.0021 -0.0009 -0.0008 2.5901 11.5953 17.1203 28.2437 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9354 16.9039 28.2271 40.8568 58.1241 63.5778 99.5950 105.1179 139.4505 160.3043 164.3294 183.9745 210.5945 224.3080 229.1766 256.0507 276.9639 283.9490 302.7488 332.4701 364.5878 366.5184 410.5675 430.1879 438.3430 446.8968 467.7922 509.2717 540.6555 559.9436 570.5979 581.9868 641.5112 650.0688 673.5610 683.5046 701.1845 704.6832 721.5757 781.7017 792.6970 832.0918 837.6111 860.5057 866.2844 867.6694 869.1814 912.0947 950.2108 973.5453 980.4138 988.5266 996.1681 1055.5857 1075.6138 1097.9766 1107.1980 1141.3534 1179.5882 1183.8362 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0.8517 1.7424 0.3442 0.3989 0.8203 1.5008 1.8193 0.8217 1.3657 1.4522 1.8736 0.6465 2.0594 0.6307 0.5783 2.3885 1.2183 2.6912 0.4904 3.7421 0.5616 4.1103 2.6988 0.6990 0.6498 0.6719 4.7162 0.7326 3.3946 0.7608 10.6946 1.2806 1.4361 1.2422 1.7677 2.6996 1.5002 0.8987 2.2861 1.3507 1.7855 1.5211 6.9501 10.8416 4.3665 3.4349 3.6898 3.4794 2.9089 11.3186 9.6567 8.7934 10.0014 17.3892 6.3773 6.3747 6.4644 6.4972 6.5320 6.6055 6.6545 7.9300 0.0414 0.7325 0.6916 0.7592 7.3013 0.2986 1.5051 1.9604 1.3970 12.1091 0.8862 0.8856 2.5090 0.8316 2.0873 4.3450 12.6265 2.1316 2.0606 16.5369 2.2603 2.0971 8.9575 81.1165 7.5103 6.1768 10.3966 11.5670 103.0691 1.4828 48.0027 95.8498 8.1791 5.6704 16.1970 36.3314 76.1707 16.7407 4.6808 35.8303 53.9561 26.3109 38.8473 222.0287 21.4276 39.3519 51.3027 4.1633 262.1120 3.7826 6.5324 3.0331 75.4444 98.6335 31.4715 238.0671 164.8075 472.5626 48.6140 0.5605 303.0124 0.4606 175.7089 5.9033 99.9198 9.6822 29.5914 123.0041 549.9918 20.8951 355.8484 43.9979 164.4422 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