Gaussian 09 GINC-KIMIK2025 CBGUSER 000249675 EM64L-G09RevD.01 3-Feb-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 299.16060959999976 0 1 AuxInfo=1/0/N:19,20,15,18,16,12,13,14,9,8,11,10,17,21,22,1,2,3,7,5,6,4/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:30FFFOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s8;s4s8;s9;s8;s10;s7s13;s9;s12s14;s4s5s11;s11;s15;s18s19;s6s7;s1s2s3s21;s12;s13;s16;s15;s18;s19;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25871.inp" -scrdir="/scratch/" chk=000249675.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 000249675 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 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 0 0 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 R32 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 18 18 19 19 20 21 22 22 22 10 17 17 21 14 21 30 9 10 12 11 15 13 17 18 16 23 14 24 16 19 26 25 20 27 20 28 29 22 1.3415 1.3361 1.3361 1.3678 1.4335 1.1999 1.2045 1.4337 1.3975 1.0259 1.4577 1.4113 1.4114 1.412 1.4104 1.4067 1.4641 1.4103 1.3853 1.0937 1.3921 1.0979 1.4215 1.3907 1.0894 1.0877 1.3889 1.0946 1.4057 1.0918 1.0891 1.568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 14 14 21 9 9 10 8 8 11 4 4 8 9 9 17 8 8 16 10 10 14 7 7 13 9 9 19 12 12 14 4 4 5 11 11 20 15 15 20 18 18 19 6 6 7 1 1 1 2 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 17 21 30 30 10 12 12 11 15 15 8 13 13 17 18 18 16 23 23 14 24 24 13 16 16 19 26 26 14 25 25 5 11 11 20 27 27 20 28 28 19 29 29 7 22 22 2 3 21 3 21 21 121.2988 124.6561 115.2882 120.0557 119.037 123.8017 117.1613 118.4553 122.7518 118.7929 122.545 114.5234 122.9316 121.5094 120.3611 118.1295 121.433 119.0561 119.511 117.9388 119.0599 123.0013 122.7417 116.4609 120.7974 120.3363 119.7777 119.886 119.738 119.722 120.54 112.2244 117.1544 130.6212 120.09 119.0854 120.8246 120.6872 119.8684 119.4444 119.7325 120.3435 119.924 125.9358 118.8491 115.2151 104.414 104.4133 117.8468 105.6299 111.7596 111.7583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 17 17 10 10 21 21 30 30 14 14 30 30 10 10 12 12 9 9 12 12 9 9 10 10 8 8 15 15 8 8 11 11 4 4 8 8 9 9 18 18 9 9 17 17 8 8 23 23 10 10 24 24 7 7 13 13 9 9 26 26 11 11 27 27 15 15 28 28 6 6 6 7 7 7 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 10 10 17 17 14 14 14 14 21 21 21 21 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 16 16 16 16 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 8 13 5 11 13 16 13 16 6 22 6 22 11 15 11 15 4 13 4 13 16 23 16 23 17 18 17 18 19 26 19 26 14 24 14 24 4 5 4 5 20 27 20 27 14 25 14 25 7 16 7 16 12 25 12 25 20 28 20 28 19 29 19 29 18 29 18 29 1 2 3 1 2 3 0.001 -179.9985 -179.9998 -0.0014 0.0059 -179.9948 -179.9948 0.0044 -0.0013 179.9992 179.9995 0.0 -0.0007 179.9995 179.9992 -0.0006 0.0001 179.9996 -179.9997 -0.0003 -179.9999 -0.0003 -0.0001 179.9996 0.0002 -179.9997 180.0 0.0001 -180.0 -0.0006 0.0002 179.9996 179.9999 0.0004 0.0004 -179.9991 0.0009 179.9988 -179.9992 -0.0013 -0.0002 179.9998 179.9999 -0.0001 0.0003 179.9999 -179.9994 0.0002 179.999 -0.0002 -0.0015 179.9993 -179.9994 0.001 -0.0002 -179.9998 -0.0004 179.9996 -179.9998 0.0003 0.0001 179.9999 -179.9999 -0.0002 0.0002 -179.9995 -179.9998 0.0004 179.9432 -59.1268 59.0152 -0.0573 120.8728 -120.9853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 180 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= 11026 NPrTT= 58456 LenC2= 8984 LenP2D= 29337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.00D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00903 0.01243 0.01246 0.01418 0.01486 0.01623 0.01725 0.01732 0.01738 0.01787 0.01823 0.01919 0.01935 0.02008 0.02035 0.02042 0.02050 0.02089 0.02103 0.02111 0.02113 0.02127 0.02148 0.02164 0.10011 0.10403 0.15013 0.15980 0.16000 0.16000 0.16000 0.16000 0.16003 0.16016 0.17958 0.22001 0.22430 0.22595 0.23152 0.23592 0.24457 0.24660 0.24711 0.25000 0.25000 0.25000 0.25000 0.25000 0.25363 0.27024 0.30396 0.32511 0.33777 0.34286 0.34396 0.34619 0.34875 0.34921 0.35088 0.35250 0.36734 0.37022 0.38941 0.39656 0.41101 0.41233 0.42558 0.43385 0.43480 0.43721 0.44242 0.44406 0.45271 0.46164 0.47145 0.47366 0.48211 0.52030 0.52951 0.54955 0.58081 0.96226 1.04674 RFO step: Lambda=-1.54944460D-05. 1 2 3 0.00183049 0.00000325 0.00000000 0.00000214 0.00000031 0.00000031 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 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.70477 2.65399 2.65392 2.65242 2.72200 2.35045 2.37517 2.68814 2.60720 1.93749 2.77508 2.68980 2.68831 2.70523 2.68892 2.66146 2.79628 2.68292 2.64482 2.06675 2.66719 2.06149 2.69339 2.65624 2.06773 2.07198 2.65375 2.06842 2.68292 2.06996 2.06830 2.94434 2.13008 2.22495 2.02631 2.03193 2.07391 2.17283 2.03645 2.07375 2.14984 2.05960 2.12973 2.00379 2.14967 2.12849 2.10742 2.04727 2.12167 2.09216 2.06935 2.06704 2.08909 2.12705 2.14480 2.04335 2.09503 2.11051 2.09635 2.07633 2.09651 2.09122 2.09545 2.04087 2.03042 2.21190 2.09917 2.06204 2.12197 2.10491 2.08710 2.09117 2.08477 2.10010 2.09832 2.23454 2.08169 1.96695 1.86344 1.86347 1.96685 1.87930 1.94291 1.94292 -0.00001 3.14158 3.14150 0.00004 -0.00002 3.14157 3.14156 -0.00003 -0.00026 -3.14115 3.14134 0.00045 0.00001 -3.14158 3.14158 0.00000 -0.00001 3.14158 -3.14159 0.00000 -3.14158 0.00001 -0.00001 3.14159 0.00002 -3.14157 -3.14158 0.00001 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00002 0.00000 -3.14158 -0.00005 -3.14149 3.14155 0.00011 -0.00001 3.14159 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00000 3.14159 -0.00001 -0.00002 3.14157 -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 3.14141 -1.04870 1.04827 -0.00082 2.09226 -2.09395 0.00059 -0.00174 -0.00173 0.00043 -0.00100 -0.00019 -0.00066 0.00032 0.00029 -0.00010 0.00023 -0.00013 0.00004 0.00002 0.00006 0.00002 0.00022 -0.00002 0.00008 0.00002 0.00006 -0.00004 0.00005 0.00008 -0.00003 -0.00003 0.00012 -0.00002 -0.00003 0.00001 0.00002 0.00008 0.00022 -0.00014 0.00002 0.00012 0.00001 0.00003 -0.00005 -0.00010 -0.00001 0.00011 -0.00017 0.00006 0.00011 -0.00003 -0.00006 0.00009 0.00002 -0.00005 0.00003 -0.00004 0.00004 0.00001 0.00000 0.00001 -0.00002 -0.00008 0.00004 0.00005 -0.00002 -0.00003 0.00005 0.00031 0.00007 -0.00038 -0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00003 0.00005 -0.00001 -0.00004 -0.00037 -0.00013 0.00050 -0.00023 -0.00023 0.00016 0.00004 0.00011 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00011 0.00009 0.00001 -0.00009 0.00011 0.00192 -0.00059 -0.00059 0.00080 -0.00195 0.00004 0.00015 -0.00053 -0.00034 0.00025 -0.00003 -0.00034 -0.00021 -0.00031 -0.00033 -0.00047 -0.00021 -0.00037 -0.00006 -0.00005 0.00000 0.00028 -0.00045 -0.00016 -0.00011 -0.00017 -0.00023 0.00002 -0.00035 -0.00009 -0.00012 -0.00183 -0.00025 -0.00156 0.00073 0.00083 0.00014 0.00001 -0.00015 -0.00015 0.00004 0.00011 -0.00021 -0.00005 0.00026 -0.00029 0.00009 0.00020 0.00016 -0.00009 -0.00006 -0.00027 0.00063 -0.00036 -0.00114 0.00085 0.00029 -0.00019 0.00014 0.00005 -0.00028 0.00005 0.00022 0.00012 0.00076 -0.00088 -0.00017 0.00002 0.00015 0.00005 -0.00006 0.00001 0.00011 -0.00009 -0.00001 -0.00089 -0.00082 0.00170 0.00005 0.00005 -0.00008 0.00036 -0.00017 -0.00017 -0.00001 -0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00013 0.00013 -0.00015 0.00010 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00004 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 0.00016 0.00005 0.00027 -0.00007 -0.00017 0.00005 0.00145 -0.00315 -0.00313 0.00107 -0.00287 -0.00002 -0.00046 0.00135 0.00083 -0.00033 0.00076 -0.00025 0.00007 0.00016 0.00024 0.00006 0.00088 0.00002 0.00027 0.00008 0.00046 -0.00038 0.00022 0.00029 -0.00005 -0.00005 0.00038 -0.00008 0.00002 0.00008 0.00010 0.00021 0.00084 0.00108 -0.00061 -0.00048 0.00027 0.00011 -0.00038 -0.00039 -0.00009 0.00048 -0.00073 0.00016 0.00057 -0.00015 -0.00027 0.00042 0.00009 -0.00030 0.00021 -0.00013 0.00011 0.00002 0.00108 -0.00070 -0.00038 -0.00034 0.00019 0.00016 0.00023 -0.00035 0.00012 0.00158 0.00016 -0.00174 -0.00005 0.00019 -0.00014 -0.00003 0.00020 -0.00017 0.00022 0.00001 -0.00023 -0.00060 -0.00069 0.00129 -0.00148 -0.00147 -0.00031 0.00104 0.00102 0.00108 0.00009 0.00010 0.00043 -0.00024 0.00014 0.00010 -0.00005 -0.00009 0.00151 -0.00161 0.00169 -0.00143 -0.00005 -0.00010 0.00001 -0.00003 0.00007 0.00006 0.00001 0.00000 -0.00004 -0.00004 0.00002 0.00002 -0.00012 -0.00009 -0.00007 -0.00004 0.00007 0.00005 0.00002 0.00000 -0.00002 -0.00004 -0.00001 -0.00003 0.00026 -0.00049 0.00023 -0.00051 0.00004 0.00000 0.00007 0.00003 -0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00003 0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00165 -0.00305 -0.00031 0.00116 -0.00024 0.00250 0.00337 -0.00374 -0.00371 0.00187 -0.00482 0.00002 -0.00030 0.00081 0.00049 -0.00008 0.00072 -0.00059 -0.00014 -0.00015 -0.00009 -0.00041 0.00067 -0.00035 0.00021 0.00003 0.00046 -0.00009 -0.00023 0.00013 -0.00017 -0.00022 0.00015 -0.00006 -0.00033 -0.00001 -0.00003 -0.00162 0.00059 -0.00047 0.00013 0.00035 0.00041 0.00012 -0.00053 -0.00055 -0.00004 0.00059 -0.00094 0.00011 0.00083 -0.00044 -0.00018 0.00062 0.00024 -0.00039 0.00015 -0.00040 0.00074 -0.00034 -0.00006 0.00015 -0.00010 -0.00053 0.00032 0.00020 -0.00005 -0.00030 0.00035 0.00170 0.00092 -0.00263 -0.00022 0.00021 0.00000 0.00001 0.00015 -0.00016 0.00032 -0.00009 -0.00024 -0.00149 -0.00151 0.00299 -0.00143 -0.00142 -0.00038 0.00140 0.00084 0.00090 0.00008 0.00009 0.00040 -0.00022 0.00012 0.00009 -0.00005 -0.00008 0.00138 -0.00149 0.00155 -0.00132 -0.00004 -0.00009 0.00001 -0.00003 0.00006 0.00005 0.00001 0.00000 -0.00004 -0.00004 0.00002 0.00002 -0.00011 -0.00008 -0.00007 -0.00004 0.00007 0.00004 0.00002 0.00000 -0.00002 -0.00004 -0.00001 -0.00003 0.00024 -0.00045 0.00021 -0.00047 0.00004 0.00000 0.00006 0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00149 -0.00300 -0.00004 0.00110 -0.00041 0.00255 2.70814 2.65025 2.65020 2.65429 2.71718 2.35048 2.37487 2.68895 2.60769 1.93741 2.77581 2.68921 2.68817 2.70508 2.68882 2.66105 2.79695 2.68257 2.64503 2.06677 2.66765 2.06140 2.69316 2.65637 2.06756 2.07176 2.65390 2.06837 2.68259 2.06995 2.06827 2.94271 2.13067 2.22448 2.02643 2.03227 2.07432 2.17295 2.03592 2.07320 2.14980 2.06019 2.12879 2.00390 2.15050 2.12806 2.10724 2.04789 2.12192 2.09177 2.06950 2.06664 2.08983 2.12671 2.14474 2.04351 2.09494 2.10998 2.09667 2.07653 2.09646 2.09093 2.09580 2.04257 2.03134 2.20927 2.09895 2.06225 2.12198 2.10492 2.08725 2.09101 2.08509 2.10001 2.09808 2.23306 2.08018 1.96994 1.86201 1.86205 1.96646 1.88070 1.94375 1.94382 0.00006 -3.14152 -3.14129 -0.00018 0.00010 -3.14153 3.14151 -0.00011 0.00112 3.14055 -3.14029 -0.00087 -0.00004 3.14152 -3.14159 -0.00003 0.00005 -3.14155 -3.14158 0.00000 3.14156 -0.00003 0.00001 -3.14158 -0.00009 3.14153 3.14154 -0.00003 -3.14154 0.00003 0.00002 3.14159 3.14157 -0.00002 -0.00001 3.14158 0.00019 3.14125 -3.14142 -0.00036 0.00003 -3.14159 -3.14154 0.00002 -0.00002 -3.14159 3.14157 0.00000 3.14156 0.00000 -0.00003 -3.14159 -3.14155 0.00002 0.00001 3.14158 0.00000 3.14158 -3.14157 0.00001 -0.00001 3.14158 -3.14157 0.00001 -0.00001 3.14159 -3.14159 0.00001 3.13991 -1.05170 1.04823 0.00028 2.09185 -2.09140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001739 0.000244 0.009894 0.001830 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.391503e-05 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 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 18 18 19 19 20 21 22 22 22 10 17 17 21 14 21 30 9 10 12 11 15 13 17 18 16 23 14 24 16 19 26 25 20 27 20 28 29 22 1.4313 1.4044 1.4044 1.4036 1.4404 1.2438 1.2569 1.4225 1.3797 1.0253 1.4685 1.4234 1.4226 1.4315 1.4229 1.4084 1.4797 1.4197 1.3996 1.0937 1.4114 1.0909 1.4253 1.4056 1.0942 1.0964 1.4043 1.0946 1.4197 1.0954 1.0945 1.5581 -DE/DX = 0.0006|-DE/DX = -0.0017|-DE/DX = -0.0017|-DE/DX = 0.0004|-DE/DX = -0.001|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = 0.0003|-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 = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 14 14 21 9 9 10 8 8 11 4 4 8 9 9 17 8 8 16 10 10 14 7 7 13 9 9 19 12 12 14 4 4 5 11 11 20 15 15 20 18 18 19 6 6 7 1 1 1 2 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 17 21 30 30 10 12 12 11 15 15 8 13 13 17 18 18 16 23 23 14 24 24 13 16 16 19 26 26 14 25 25 5 11 11 20 27 27 20 28 28 19 29 29 7 22 22 2 3 21 3 21 21 122.0444 127.4805 116.0988 116.4207 118.8261 124.494 116.6799 118.8171 123.1767 118.0062 122.0243 114.8087 123.167 121.9537 120.7462 117.3001 121.5628 119.8722 118.5651 118.4327 119.6961 121.8712 122.8881 117.0755 120.0364 120.9232 120.1119 118.9649 120.1212 119.8182 120.0606 116.933 116.3345 126.7325 120.2735 118.1463 121.5802 120.6025 119.5823 119.8152 119.4484 120.3267 120.225 128.0298 119.2721 112.6981 106.7674 106.7692 112.692 107.676 111.3205 111.3213 -DE/DX = 0.0002|-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 = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-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 = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 17 17 10 10 21 21 30 30 14 14 30 30 10 10 12 12 9 9 12 12 9 9 10 10 8 8 15 15 8 8 11 11 4 4 8 8 9 9 18 18 9 9 17 17 8 8 23 23 10 10 24 24 7 7 13 13 9 9 26 26 11 11 27 27 15 15 28 28 6 6 6 7 7 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 10 10 17 17 14 14 14 14 21 21 21 21 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 16 16 16 16 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 8 13 5 11 13 16 13 16 6 22 6 22 11 15 11 15 4 13 4 13 16 23 16 23 17 18 17 18 19 26 19 26 14 24 14 24 4 5 4 5 20 27 20 27 14 25 14 25 7 16 7 16 12 25 12 25 20 28 20 28 19 29 19 29 18 29 18 29 1 2 3 1 2 -0.0008 -180.0008 -180.0053 0.0023 -0.0012 -180.0012 179.9982 -0.0018 -0.0149 180.0253 -180.0142 0.0259 0.0003 180.0008 -180.0006 0.0 -0.0006 -180.0006 -179.9998 0.0002 180.0004 0.0006 -0.0004 -180.0002 0.0013 180.001 180.0008 0.0005 -180.0007 -0.0006 -0.0002 180.0 180.0001 0.0009 0.0002 180.001 -0.0026 180.0059 -180.0023 0.0062 -0.0005 -180.0002 -180.0008 -0.0005 0.0003 -179.9997 180.0001 0.0001 179.9996 -0.0003 -0.0012 -180.0012 -179.9998 0.0001 0.0001 180.0001 -0.0001 180.0001 -180.0003 -0.0001 0.0002 180.0003 -180.0001 -0.0001 0.0001 180.0 -180.0001 -0.0001 179.9893 -60.0858 60.0615 -0.047 119.8779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 299.16060959999976 AuxInfo=1/0/N:19,20,15,18,16,12,13,14,9,8,11,10,17,21,22,1,2,3,7,5,6,4/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:30FFFOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s8;s4s8;s9;s8;s10;s7s13;s9;s12s14;s4s5s11;s11;s15;s18s19;s6s7;s1s2s3s21;s12;s13;s16;s15;s18;s19;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.115926 0.000000 2.115915 2.128957 0.000000 7.498277 7.315830 7.315786 0.000000 9.651439 9.316499 9.316284 2.189956 0.000000 3.567614 2.881468 2.880686 4.652917 6.599111 0.000000 2.791093 3.437625 3.438378 4.814166 6.999175 2.319375 0.000000 7.021362 7.447520 7.448093 2.437139 4.059543 5.267048 4.258092 0.000000 8.477914 8.866749 8.867286 2.857241 3.656711 6.597751 5.715287 1.457656 0.000000 6.513185 6.620570 6.620829 1.367776 3.456186 4.169153 3.739758 1.411338 2.472591 0.000000 9.274417 9.408230 9.408509 2.472733 2.423011 6.915601 6.483738 2.465751 1.412014 2.815480 0.000000 6.290536 7.048933 7.049810 3.687086 5.461884 5.292495 3.705435 1.411449 2.531029 2.408896 3.785486 0.000000 5.189011 5.237589 5.237787 2.333867 4.519466 2.811445 2.480402 2.475763 3.787191 1.406728 4.219868 2.821411 0.000000 4.215917 4.720918 4.721555 3.608534 5.790932 2.926755 1.433677 2.826600 4.282959 2.398331 5.072750 2.427571 1.392129 0.000000 9.278044 9.871144 9.871880 4.267453 4.846061 7.784477 6.608192 2.517670 1.410447 3.781597 2.429322 3.005958 4.989802 5.216674 0.000000 4.913759 5.788315 5.789283 4.144806 6.192129 4.326606 2.427393 2.439353 3.794652 2.779114 4.903408 1.385262 2.446438 1.421489 4.390574 0.000000 8.869187 8.733031 8.733028 1.433513 1.199901 6.085416 6.136305 2.871950 2.509665 2.441919 1.464126 4.280240 3.680225 4.836487 3.785729 5.085292 0.000000 10.673823 10.808291 10.808569 3.754127 2.929246 8.302084 7.882750 3.767153 2.448669 4.225384 1.410344 4.976452 5.628664 6.464390 2.804270 6.194764 2.465728 0.000000 10.657251 11.192521 11.193202 5.097673 5.102479 9.017024 7.965387 3.782152 2.429964 4.901577 2.793179 4.395601 6.205804 6.557948 1.390676 5.779459 4.256747 2.416954 0.000000 11.298353 11.623846 11.624318 4.897880 4.315199 9.251436 8.532245 4.277374 2.820454 5.086617 2.425378 5.221318 6.480164 7.098831 2.430059 6.560814 3.746732 1.388945 1.405670 0.000000 2.494669 2.407763 2.407744 5.170511 7.265123 1.204494 1.397482 5.223534 6.647408 4.384140 7.199553 4.926905 2.981368 2.507390 7.689547 3.749167 6.586030 8.609135 9.001874 9.415582 0.000000 1.341474 1.336132 1.336130 6.737107 8.818042 2.394185 2.505741 6.683713 8.128448 5.932052 8.745981 6.211111 4.536646 3.879173 9.093873 4.911423 8.153997 10.156318 10.436600 10.922159 1.568030 0.000000 6.977244 7.907783 7.908816 4.589939 6.150108 6.329336 4.573230 2.165116 2.765338 3.403487 4.161243 1.093676 3.915070 3.419222 2.684474 2.146545 4.950250 5.141580 4.027348 5.089766 5.872172 7.055270 0.000000 5.174001 4.845678 4.845469 2.523843 4.545666 2.133008 2.780194 3.453595 4.637005 2.164428 4.809078 3.918685 1.097937 2.192824 5.926819 3.460435 3.957344 6.182618 7.065548 7.180790 2.728984 4.273110 5.012350 0.000000 4.607677 5.806000 5.807228 5.232345 7.271437 4.845408 2.635916 3.420038 4.672282 3.866803 5.877051 2.143849 3.430429 2.185183 5.040202 1.087693 6.151879 7.112447 6.422028 7.344089 4.033341 4.902225 2.463277 4.364546 0.000000 8.927441 9.714399 9.715319 4.912804 5.794401 7.860082 6.393600 2.754379 2.168485 4.152745 3.419150 2.688352 5.159174 5.090017 1.089391 4.023457 4.672735 3.893619 2.151864 3.415271 7.597349 8.899114 2.004476 6.188529 4.466827 0.000000 11.348022 11.328112 11.328229 4.077863 2.634689 8.728047 8.567371 4.630199 3.433018 4.835606 2.165227 5.922988 6.199071 7.181410 3.898805 7.068550 2.653918 1.094629 3.416843 2.164602 9.163960 10.728602 6.176489 6.595679 8.034221 4.988181 0.000000 11.344055 11.998680 11.999479 6.165080 6.176319 9.934410 8.724904 4.667807 3.418843 5.880979 3.884920 5.055269 7.133417 7.352102 2.153632 6.430898 5.348374 3.402221 1.091751 2.162550 9.836498 11.221611 4.480573 8.042044 6.940432 2.477198 4.315396 0.000000 12.387474 12.697568 12.698024 5.866346 4.998732 10.302763 9.620947 5.366519 3.909561 6.147466 3.416032 6.288812 7.547192 8.187435 3.412907 7.638151 4.619620 2.154962 2.165553 1.089149 10.493568 12.005487 6.096512 8.214955 8.399334 4.308333 2.500065 2.485684 0.000000 2.390236 3.601086 3.602300 5.668111 7.857455 3.213520 1.025946 4.749436 6.190713 4.487485 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-0.20491 0.23361 1.17432 0.81370 0.75529 0.42870 0.92299 0.93420 0.76451 -0.13768 -0.19353 0.20641 1.17435 0.81367 0.76990 0.34933 0.93899 0.81705 0.81086 -0.05508 -0.00640 0.19533 1.17424 0.81382 0.74825 0.46252 0.93026 0.90182 0.82000 -0.04267 -0.11431 0.23990 1.17433 0.81397 0.74963 0.55642 0.93364 0.93802 0.76201 0.06959 0.12261 0.23041 1.17425 0.81395 0.74311 0.60528 0.91458 0.95725 0.78989 0.11022 0.16053 0.22525 1.17437 0.81402 0.76514 0.31766 0.79984 0.96642 0.81378 -0.12427 -0.29501 0.20236 1.17431 0.81399 0.75051 0.53943 0.93198 0.93828 0.76969 0.06031 0.15495 0.23618 1.17428 0.81405 0.74256 0.57049 0.93133 0.91509 0.80448 0.22055 0.11056 0.25813 1.17451 0.81373 0.80081 0.21585 0.79533 0.93258 0.76686 0.20080 0.09467 0.15870 1.17437 0.81395 0.75544 0.57136 0.92183 0.96511 0.73205 0.06779 0.14385 0.21027 1.17440 0.81405 0.75800 0.53004 0.93516 0.94304 0.73465 0.03381 0.08252 0.22992 1.17437 0.81412 0.75535 0.52705 0.95258 0.91779 0.75611 0.15026 -0.04785 0.23525 1.17440 0.81421 0.79213 0.24552 0.88344 0.86805 0.78938 0.10307 0.07444 0.15082 1.17466 0.81379 0.82738 0.26238 0.93372 0.71513 0.72453 0.12057 0.08383 0.07259 0.51794 0.25520 0.49574 0.16684 0.51780 0.24672 0.52007 0.24990 0.51051 0.21387 0.51680 0.24450 0.51692 0.23758 0.48748 0.17057 3.5824 -7.9597 0.0021 8.7287 -121.3032 -127.6075 -126.9337 -2.6926 -0.0005 0.0008 3.9782 -2.3261 -1.6522 -2.6926 -0.0005 0.0008 235.6282 -72.8733 0.0223 -16.1307 -71.0566 0.0304 -15.2675 11.3105 0.0408 -0.0003 -9923.8499 -1503.8650 -190.0488 -23.9128 -0.0415 -118.5865 0.1751 -0.0032 0.1674 -1947.7058 -1812.2779 -282.7889 0.0448 0.0174 29.8246 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 0 299.16060959999976 AuxInfo=1/0/N:19,20,15,18,16,12,13,14,9,8,11,10,17,21,22,1,2,3,7,5,6,4/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:30FFFOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s8;s4s8;s9;s8;s10;s7s13;s9;s12s14;s4s5s11;s11;s15;s18s19;s6s7;s1s2s3s21;s12;s13;s16;s15;s18;s19;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276152 0.000000 2.276147 2.267709 0.000000 7.460964 7.454739 7.455406 0.000000 9.734662 9.583942 9.584544 2.290167 0.000000 3.642248 2.946691 2.946506 4.804210 6.856486 0.000000 2.643052 3.428774 3.429465 4.858235 7.145532 2.370635 0.000000 6.841775 7.496663 7.497744 2.472842 4.162623 5.406455 4.280302 0.000000 8.306207 8.930467 8.931584 2.877345 3.711925 6.745664 5.748009 1.468510 0.000000 6.393508 6.696709 6.697550 1.403601 3.583030 4.299541 3.750627 1.423380 2.489612 0.000000 9.159015 9.512246 9.513222 2.481017 2.436835 7.071466 6.527388 2.496492 1.431547 2.844832 0.000000 6.044027 7.047256 7.048467 3.732727 5.578026 5.414013 3.719901 1.422594 2.558610 2.422429 3.830859 0.000000 5.101176 5.317148 5.317840 2.369082 4.656870 2.938463 2.489177 2.490581 3.807852 1.408386 4.250329 2.834135 0.000000 4.030390 4.725576 4.726463 3.667662 5.947002 3.022772 1.422501 2.859533 4.326389 2.422507 5.129774 2.447923 1.411414 0.000000 9.087693 9.931706 9.932960 4.299404 4.881987 7.949582 6.663537 2.543249 1.422913 3.814287 2.446834 3.052860 5.029042 5.279419 0.000000 4.646736 5.757366 5.758519 4.197043 6.329391 4.423015 2.429112 2.463114 3.833386 2.795410 4.957144 1.399577 2.457108 1.425278 4.451461 0.000000 8.820049 8.874888 8.875652 1.440420 1.243805 6.243193 6.189649 2.922677 2.545794 2.488035 1.479726 4.341531 3.722606 4.905902 3.823583 5.151887 0.000000 10.561867 10.921949 10.922954 3.766651 2.886955 8.465896 7.936646 3.807056 2.478526 4.264114 1.419740 5.033396 5.668339 6.531538 2.825755 6.260403 2.476357 0.000000 10.486134 11.274314 11.275569 5.135698 5.111398 9.196822 8.034674 3.824222 2.460913 4.949275 2.818053 4.457491 6.258668 6.635459 1.405623 5.855189 4.296648 2.438881 0.000000 11.164985 11.732294 11.733438 4.929566 4.290503 9.432898 8.603152 4.327344 2.859602 5.138645 2.449068 5.290244 6.535163 7.180703 2.454241 6.641267 3.776902 1.404303 1.419742 0.000000 2.489348 2.447697 2.447678 5.258697 7.466064 1.256888 1.379672 5.270986 6.706267 4.432588 7.277400 4.950475 3.029765 2.513053 7.762202 3.749756 6.680260 8.696450 9.091128 9.513671 0.000000 1.431303 1.404431 1.404393 6.816343 9.020917 2.433607 2.447463 6.679729 8.138292 5.951100 8.792103 6.162571 4.561093 3.832496 9.104961 4.835172 8.235591 10.211762 10.467620 10.975586 1.558075 0.000000 6.679933 7.872534 7.873854 4.643089 6.267555 6.440999 4.577611 2.183973 2.811194 3.423847 4.225203 1.093675 3.927598 3.430553 2.755142 2.149128 5.025541 5.221443 4.113391 5.183005 5.880167 6.977204 0.000000 5.154640 4.960358 4.960718 2.558661 4.696277 2.253098 2.772827 3.466282 4.656596 2.166992 4.839546 3.924717 1.090892 2.192737 5.962467 3.458531 3.999079 6.222335 7.115755 7.234485 2.780345 4.328667 5.018291 0.000000 4.279520 5.731617 5.732845 5.293321 7.416337 4.926611 2.641147 3.451577 4.720526 3.891853 5.940844 2.164977 3.449673 2.190711 5.111869 1.096445 6.227900 7.189186 6.508997 7.436020 4.019130 4.790272 2.467748 4.369014 0.000000 8.723316 9.769200 9.770537 4.962991 5.852902 8.038668 6.467687 2.789812 2.187270 4.198374 3.446321 2.747795 5.214959 5.167722 1.094194 4.100111 4.724774 3.919722 2.159325 3.437425 7.680433 8.909179 2.087847 6.238840 4.554171 0.000000 11.245665 11.440602 11.441506 4.068009 2.537825 8.869885 8.603467 4.659255 3.455124 4.859253 2.163295 5.969243 6.221617 7.232496 3.919898 7.120438 2.638043 1.094562 3.444122 2.186335 9.237134 10.780505 6.248133 6.619036 8.097966 5.013997 0.000000 11.150211 12.065869 12.067199 6.205987 6.186028 10.113143 8.794168 4.707243 3.448558 5.928133 3.913428 5.113852 7.186071 7.427798 2.166987 6.504915 5.391943 3.430871 1.095378 2.182196 9.921556 11.240740 4.562925 8.091802 7.026154 2.476275 4.353566 0.000000 12.259098 12.812439 12.813589 5.899099 4.956281 10.487560 9.696927 5.421823 3.954080 6.203873 3.443228 6.364241 7.606283 8.274436 3.444201 7.725037 4.648781 2.173050 2.185876 1.094497 10.596662 12.065063 6.198058 8.272627 8.498701 4.336035 2.530189 2.515340 0.000000 2.101522 3.507355 3.508180 5.722732 8.011326 3.233345 1.025276 4.786692 6.241021 4.510061 7.172824 3.942602 3.377023 2.087560 6.986969 2.546217 6.991815 8.555456 8.386579 9.094049 2.052685 2.491796 4.611780 3.780777 2.307733 6.633436 9.298901 9.050960 10.186594 0.000000 0.8109140 0.1096105 0.0983955 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= 221 221 221 221 221 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 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= 11026 NPrTT= 58456 LenC2= 8941 LenP2D= 29154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.23D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 221 221 221 221 221 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1154.61218431132 -1154.32909708557 0.283087225753 -1154.87879650030 -0.549699414737 -1154.93233447092 -0.053537970611 -1155.01593813508 -0.083603664166 -1155.02529163221 -0.009353497126 -1155.02626867933 -0.000977047125 -1155.02634635330 -0.000077673966 -1155.02636085064 -0.000014497346 -1155.02628915348 0.000071697167 -1155.02628788643 0.000001267047 -1155.02628971918 -0.000001832746 -1155.02628970931 0.000000009861 -1155.02628977463 -0.000000065319 -1155.02628977727 -0.000000002631 -1155.02628977740 -0.000000000131 -1155.02628977751 -0.000000000116 -1155.02628977748 0.000000000027 -1155.02628978 18 1.151246279080e+03 -6.067454415231e+03 2.082119726231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40941957e+00 -3.13157423e+00 8.40747529e-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 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.002931866 -0.076854638 -0.000042625 -0.018245676 0.033045506 0.060132431 -0.018259776 0.033118179 -0.060068616 -0.000431312 0.002247281 -0.000001264 0.039609578 0.064072106 -0.000017410 0.016721314 0.074529136 -0.000022766 -0.001723983 0.003273737 -0.000000566 0.002546401 -0.001486116 0.000000700 -0.008779394 -0.003823219 0.000000541 -0.014448323 -0.009574090 0.000001133 0.004569469 0.005270595 -0.000002511 0.006817636 -0.006866986 0.000001429 0.003732914 0.013222125 -0.000003215 -0.018358541 -0.010356834 0.000005461 -0.004219207 -0.005215965 0.000002281 -0.004778643 0.000011323 0.000000106 -0.026163401 -0.037814896 0.000012917 0.001978968 0.013004252 -0.000003319 0.006595954 -0.010084943 0.000002358 0.010759104 -0.000232396 -0.000000307 -0.014109466 -0.076960079 0.000017218 0.035826889 0.009190104 -0.000013895 -0.001936289 -0.000769900 0.000000482 0.002814428 -0.005837145 0.000001783 -0.003780032 -0.004441306 0.000001083 0.000279212 -0.002985977 0.000000529 -0.001176750 0.000713202 -0.000000181 0.001138600 -0.002345424 0.000000471 0.003650297 0.000483479 0.000000094 -0.003561839 0.003468886 -0.000004342 0.076960079 0.020800804 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1155.05573161011 -1155.05597442102 -0.000242810904 -1155.05585040382 0.000124017196 -1155.05598981579 -0.000139411972 -1155.05599713578 -0.000007319990 -1155.05598799591 0.000009139873 -1155.05598823453 -0.000000238622 -1155.05598818423 0.000000050299 -1155.05598835247 -0.000000168235 -1155.05598838216 -0.000000029697 -1155.05598838309 -0.000000000926 -1155.05598838320 -0.000000000114 -1155.05598838320 0.000000000007 -1155.05598838 13 1.149869027682e+03 -6.024558387366e+03 2.061516815667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13103 0.86124 1.03006 0.91282 1.40519 1.09343 1.40876 0.50181 0.32828 0.50779 1.13105 0.86122 1.03403 0.91175 1.33682 1.37126 1.19632 0.44465 0.47375 0.37425 1.13105 0.86121 1.03403 0.91174 1.33655 1.37115 1.19671 0.44448 0.47367 0.37446 1.13238 0.85925 0.95189 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0.79729 0.21160 0.10503 0.25750 1.17458 0.81380 0.79827 0.25418 0.78230 0.91931 0.75246 0.19086 0.08504 0.16718 1.17440 0.81397 0.75598 0.58069 0.91540 0.96308 0.72708 0.06834 0.13658 0.21134 1.17443 0.81408 0.75811 0.53844 0.92665 0.93813 0.73196 0.03105 0.08272 0.23378 1.17440 0.81414 0.75556 0.53970 0.94790 0.91031 0.74935 0.14629 -0.04099 0.23797 1.17443 0.81426 0.79180 0.23723 0.86977 0.86271 0.78968 0.08718 0.06540 0.16430 1.17493 0.81370 0.82160 0.35420 0.89498 0.68344 0.69248 0.11330 0.08112 0.07116 0.51681 0.25301 0.49918 0.16422 0.51382 0.25279 0.51767 0.25467 0.50928 0.21180 0.51482 0.24860 0.51422 0.24288 0.48547 0.15929 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 F F F O O O N C C C C C C C C C C C C C C C H H H H H H H H -0.180413 -0.135083 -0.135057 -0.247994 -0.189523 -0.188670 -0.458164 0.281228 0.331599 0.196434 0.064981 -0.351968 -0.491264 0.557282 -0.368285 -0.520075 0.062013 -0.346857 -0.229350 -0.234632 0.143229 0.299095 0.230178 0.336605 0.233388 0.227662 0.278925 0.236578 0.242900 0.355239 0.00000 1.38428874e+00 -3.23706138e+00 4.35693286e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5185 -8.2278 0.0011 8.9485 -122.8588 -129.1751 -127.6425 -4.1861 0.0068 0.0019 3.7000 -2.6163 -1.0837 -4.1861 0.0068 0.0019 235.0191 -76.3721 0.0160 -14.9350 -76.1597 0.0140 -15.8362 11.2584 0.0360 -0.0011 -10044.2722 -1555.0912 -199.9459 -94.6939 0.1553 -168.1937 0.1781 0.0510 0.1591 -2012.8989 -1847.9071 -291.7558 0.0578 0.0658 18.4749 0 -1155.0559884 7.929E-9 4.758E-4 2.7508797,-1.945166,-0.8057138,-3.1122503,0.0050295,0.0014297 C01 [X(C15H8F3N1O3)] 1.3842887 -3.2370614 0.0004357 @ -0.000208039 -0.000571671 0.000000270 0.000811339 -0.000765907 -0.001346521 0.000804115 -0.000763779 0.001338779 0.001357819 0.000218889 0.000003056 0.000198550 -0.000290065 0.000007054 -0.000044414 -0.000665235 -0.000026480 -0.000049019 -0.000210879 -0.000014342 -0.000120429 0.000196909 -0.000000283 0.000336845 0.000020263 0.000000282 -0.000371490 -0.000531579 0.000002058 0.000236151 0.000009163 0.000004905 -0.000030832 -0.000018265 0.000000808 -0.000002204 0.000149304 -0.000000618 0.000291940 0.000058655 -0.000003001 -0.000130626 -0.000172955 -0.000000624 -0.000116792 -0.000046010 -0.000000365 -0.001498094 0.000464617 -0.000017124 -0.000093633 0.000103592 0.000001087 0.000086937 0.000049878 0.000000043 -0.000000534 -0.000106927 -0.000000373 -0.000174455 0.000527547 0.000066556 -0.001553158 0.002312990 -0.000013184 0.000044806 0.000003475 0.000000110 0.000005437 -0.000042779 0.000000807 0.000048139 0.000007805 -0.000000166 0.000011181 0.000031076 -0.000000003 0.000021820 -0.000030264 -0.000000080 0.000031535 0.000004286 0.000000139 0.000016155 -0.000015019 -0.000000131 0.000090948 0.000072885 -0.000002660 299.16060959999976 AuxInfo=1/0/N:19,20,15,18,16,12,13,14,9,8,11,10,17,21,22,1,2,3,7,5,6,4/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:30FFFOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s8;s4s8;s9;s8;s10;s7s13;s9;s12s14;s4s5s11;s11;s15;s18s19;s6s7;s1s2s3s21;s12;s13;s16;s15;s18;s19;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000249675 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H8F3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.16060959999976 0 1 AuxInfo=1/0/N:19,20,15,18,16,12,13,14,9,8,11,10,17,21,22,1,2,3,7,5,6,4/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:30FFFOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s8;s4s8;s9;s8;s10;s7s13;s9;s12s14;s4s5s11;s11;s15;s18s19;s6s7;s1s2s3s21;s12;s13;s16;s15;s18;s19;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26320.inp" -scrdir="/scratch/" chk=000249675-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 000249675 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 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 0 0 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| 0.002314 0.000476 0.006839 0.001566 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.976562e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1658.1164897223 236 560 236 78 78 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 0 299.16060959999976 AuxInfo=1/0/N:19,20,15,18,16,12,13,14,9,8,11,10,17,21,22,1,2,3,7,5,6,4/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:30FFFOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s8;s4s8;s9;s8;s10;s7s13;s9;s12s14;s4s5s11;s11;s15;s18s19;s6s7;s1s2s3s21;s12;s13;s16;s15;s18;s19;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276153 0.000000 2.276147 2.267709 0.000000 7.460963 7.454739 7.455405 0.000000 9.734662 9.583943 9.584545 2.290167 0.000000 3.642248 2.946692 2.946506 4.804210 6.856486 0.000000 2.643052 3.428774 3.429465 4.858235 7.145532 2.370635 0.000000 6.841775 7.496663 7.497744 2.472842 4.162623 5.406455 4.280302 0.000000 8.306206 8.930467 8.931585 2.877346 3.711925 6.745664 5.748009 1.468510 0.000000 6.393507 6.696709 6.697550 1.403601 3.583030 4.299541 3.750627 1.423380 2.489613 0.000000 9.159015 9.512247 9.513222 2.481017 2.436835 7.071466 6.527389 2.496492 1.431547 2.844833 0.000000 6.044027 7.047257 7.048467 3.732727 5.578027 5.414014 3.719902 1.422594 2.558610 2.422430 3.830859 0.000000 5.101176 5.317149 5.317840 2.369082 4.656870 2.938463 2.489177 2.490580 3.807852 1.408385 4.250330 2.834135 0.000000 4.030389 4.725576 4.726463 3.667661 5.947003 3.022771 1.422501 2.859533 4.326389 2.422507 5.129774 2.447924 1.411413 0.000000 9.087693 9.931706 9.932960 4.299404 4.881987 7.949582 6.663536 2.543250 1.422913 3.814287 2.446834 3.052859 5.029042 5.279420 0.000000 4.646735 5.757366 5.758519 4.197042 6.329391 4.423014 2.429111 2.463114 3.833386 2.795409 4.957144 1.399577 2.457107 1.425278 4.451461 0.000000 8.820049 8.874888 8.875653 1.440420 1.243805 6.243193 6.189650 2.922677 2.545794 2.488035 1.479726 4.341531 3.722606 4.905902 3.823583 5.151887 0.000000 10.561866 10.921949 10.922954 3.766652 2.886954 8.465896 7.936646 3.807057 2.478526 4.264115 1.419740 5.033396 5.668339 6.531539 2.825756 6.260403 2.476357 0.000000 10.486134 11.274315 11.275570 5.135698 5.111398 9.196822 8.034675 3.824223 2.460913 4.949276 2.818053 4.457492 6.258668 6.635460 1.405623 5.855189 4.296648 2.438881 0.000000 11.164985 11.732295 11.733438 4.929567 4.290503 9.432898 8.603153 4.327344 2.859603 5.138646 2.449068 5.290244 6.535164 7.180704 2.454242 6.641267 3.776902 1.404303 1.419742 0.000000 2.489347 2.447697 2.447678 5.258697 7.466064 1.256888 1.379672 5.270986 6.706268 4.432587 7.277400 4.950476 3.029765 2.513053 7.762202 3.749756 6.680261 8.696451 9.091129 9.513671 0.000000 1.431303 1.404432 1.404393 6.816342 9.020917 2.433607 2.447463 6.679729 8.138292 5.951100 8.792103 6.162572 4.561093 3.832496 9.104961 4.835172 8.235591 10.211762 10.467620 10.975587 1.558075 0.000000 6.679932 7.872534 7.873853 4.643089 6.267555 6.440999 4.577611 2.183973 2.811195 3.423847 4.225203 1.093674 3.927597 3.430553 2.755142 2.149128 5.025541 5.221444 4.113392 5.183005 5.880167 6.977203 0.000000 5.154640 4.960358 4.960718 2.558660 4.696278 2.253098 2.772827 3.466281 4.656596 2.166992 4.839546 3.924718 1.090892 2.192736 5.962467 3.458531 3.999079 6.222335 7.115755 7.234486 2.780346 4.328667 5.018291 0.000000 4.279519 5.731617 5.732845 5.293320 7.416337 4.926611 2.641147 3.451577 4.720526 3.891853 5.940843 2.164977 3.449673 2.190711 5.111869 1.096445 6.227900 7.189186 6.508997 7.436020 4.019130 4.790271 2.467748 4.369013 0.000000 8.723315 9.769200 9.770537 4.962991 5.852902 8.038668 6.467687 2.789812 2.187270 4.198374 3.446321 2.747794 5.214959 5.167723 1.094193 4.100111 4.724774 3.919722 2.159325 3.437424 7.680434 8.909179 2.087847 6.238840 4.554171 0.000000 11.245664 11.440602 11.441507 4.068010 2.537825 8.869886 8.603467 4.659256 3.455124 4.859254 2.163295 5.969243 6.221617 7.232497 3.919898 7.120438 2.638043 1.094562 3.444122 2.186335 9.237135 10.780505 6.248133 6.619036 8.097966 5.013997 0.000000 11.150210 12.065870 12.067199 6.205987 6.186028 10.113143 8.794168 4.707243 3.448558 5.928133 3.913427 5.113851 7.186071 7.427798 2.166987 6.504915 5.391942 3.430871 1.095378 2.182196 9.921556 11.240740 4.562925 8.091803 7.026154 2.476275 4.353566 0.000000 12.259098 12.812439 12.813590 5.899100 4.956281 10.487561 9.696927 5.421824 3.954080 6.203874 3.443228 6.364241 7.606284 8.274437 3.444201 7.725037 4.648781 2.173051 2.185876 1.094497 10.596663 12.065063 6.198059 8.272628 8.498702 4.336035 2.530189 2.515340 0.000000 2.101522 3.507356 3.508180 5.722732 8.011327 3.233345 1.025276 4.786692 6.241021 4.510061 7.172825 3.942603 3.377023 2.087560 6.986969 2.546217 6.991815 8.555456 8.386580 9.094049 2.052685 2.491796 4.611780 3.780777 2.307733 6.633436 9.298901 9.050960 10.186595 0.000000 C15H8F3NO3 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 0 299.16060959999976 AuxInfo=1/0/N:19,20,15,18,16,12,13,14,9,8,11,10,17,21,22,1,2,3,7,5,6,4/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:30FFFOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;s8;s4s8;s9;s8;s10;s7s13;s9;s12s14;s4s5s11;s11;s15;s18s19;s6s7;s1s2s3s21;s12;s13;s16;s15;s18;s19;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8109140 0.1096105 0.0983955 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= 11026 NPrTT= 58456 LenC2= 8941 LenP2D= 29154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.23D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 221 221 221 221 221 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1154.62549183133 -1154.10237926476 0.523112566565 -1154.72841026500 -0.626031000241 -1155.01483285886 -0.286422593862 -1155.03464088933 -0.019808030465 -1155.05232996250 -0.017689073168 -1155.05574222951 -0.003412267018 -1155.05595161197 -0.000209382451 -1155.05600415245 -0.000052540483 -1155.05601258587 -0.000008433417 -1155.05598792244 0.000024663424 -1155.05598706464 0.000000857796 -1155.05598839177 -0.000001327128 -1155.05598839464 -0.000000002869 -1155.05598847649 -0.000000081846 -1155.05598848218 -0.000000005688 -1155.05598848230 -0.000000000128 -1155.05598848234 -0.000000000031 -1155.05598848230 0.000000000033 -1155.05598848 19 1.149869004405e+03 -6.024558228432e+03 2.061516745822e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907383. IVT= 188914 IEndB= 188914 NGot= 939524096 MDV= 548272622 LenX= 548272622 LenY= 548216485 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= 27966 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= 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727694. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.33D-14 1.08D-09 XBig12= 9.75D+02 2.47D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.33D-14 1.08D-09 XBig12= 1.71D+02 2.50D+00. 90 vectors produced by pass 2 Test12= 1.33D-14 1.08D-09 XBig12= 1.16D+00 1.30D-01. 90 vectors produced by pass 3 Test12= 1.33D-14 1.08D-09 XBig12= 1.32D-03 3.49D-03. 86 vectors produced by pass 4 Test12= 1.33D-14 1.08D-09 XBig12= 4.68D-07 5.60D-05. 27 vectors produced by pass 5 Test12= 1.33D-14 1.08D-09 XBig12= 4.77D-11 7.27D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.08D-09 XBig12= 7.13D-15 9.03D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 476 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.750 -5.978 194.551 0.011 0.000 75.227 611.654 -6.401 486.726 0.028 0.004 118.260 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2225.500S Sat Feb 3 06:06:24 2018 -24.33744 -24.32970 -24.32969 -18.83355 -18.79334 -18.77139 -14.09487 -10.17952 -10.06309 -10.04648 -10.00209 -9.99628 -9.96050 -9.95447 -9.95191 -9.94650 -9.94555 -9.94153 -9.93903 -9.93686 -9.93592 -9.93530 -1.21753 -1.14235 -1.13965 -1.02941 -1.00763 -0.96129 -0.91729 -0.82621 -0.80855 -0.75173 -0.72797 -0.71877 -0.71284 -0.68328 -0.63050 -0.62428 -0.60910 -0.58791 -0.57032 -0.55558 -0.54946 -0.54309 -0.53486 -0.51917 -0.48296 -0.47965 -0.46051 -0.44215 -0.43440 -0.42612 -0.42567 -0.42322 -0.41724 -0.41658 -0.41277 -0.40601 -0.39419 -0.39246 -0.38472 -0.38216 -0.37577 -0.37026 -0.36794 -0.36693 -0.36107 -0.35838 -0.33205 -0.33185 -0.31322 -0.30396 -0.27208 -0.25917 -0.25914 -0.24478 -0.24395 -0.22216 -0.11652 -0.10198 -0.08058 -0.06871 -0.02804 -0.00981 -0.00551 0.01515 0.03806 0.04604 0.05673 0.06433 0.06896 0.08554 0.10491 0.10797 0.11058 0.11894 0.12380 0.13649 0.13988 0.16084 0.16350 0.17743 0.18252 0.18417 0.19678 0.20489 0.21340 0.22185 0.22539 0.23147 0.23763 0.24072 0.25228 0.26226 0.26327 0.26579 0.27445 0.28087 0.28486 0.28842 0.29409 0.29680 0.30323 0.30858 0.32211 0.33012 0.33621 0.34572 0.34700 0.34906 0.35594 0.36265 0.36896 0.37329 0.38344 0.38522 0.38889 0.39210 0.40215 0.41728 0.41756 0.42478 0.43190 0.44901 0.46029 0.46716 0.49104 0.49816 0.50789 0.51100 0.52752 0.53203 0.54177 0.55473 0.57369 0.58365 0.59393 0.60164 0.62148 0.62795 0.64550 0.66782 0.68004 0.68710 0.72264 0.72394 0.73882 0.74156 0.74589 0.75080 0.79226 0.80571 0.82464 0.83967 0.84221 0.84558 0.85060 0.86800 0.88415 0.89563 0.91871 0.93430 0.93457 0.94655 0.95877 0.96695 0.97505 0.98639 0.99202 1.00929 1.01402 1.05378 1.07914 1.10139 1.11551 1.13069 1.14703 1.16525 1.17359 1.19071 1.21476 1.24543 1.25584 1.29596 1.36760 1.41105 1.43236 1.47417 1.64787 1.68620 1.74517 1.74945 1.81538 2.12848 22.20102 22.25939 22.41870 22.42578 22.47213 22.52710 22.54149 22.56386 22.57082 22.63357 22.66525 22.70400 22.71384 22.74498 22.77545 31.44813 41.50029 41.51340 41.54522 52.87096 52.89079 53.01871 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 F F F O O O N C C C C C C C C C C C C C C C H H H H H H H H -0.180409 -0.135082 -0.135056 -0.247986 -0.189523 -0.188658 -0.458170 0.281225 0.331593 0.196387 0.065011 -0.351942 -0.491200 0.557260 -0.368283 -0.520093 0.062001 -0.346858 -0.229350 -0.234630 0.143204 0.299086 0.230172 0.336598 0.233391 0.227663 0.278928 0.236578 0.242899 0.355244 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 F F F O O O N C C C C C C C C C C C C C C C -0.180409 -0.135082 -0.135056 -0.247986 -0.189523 -0.188658 -0.102926 0.281225 0.331593 0.196387 0.065011 -0.121770 -0.154602 0.557260 -0.140620 -0.286702 0.062001 -0.067931 0.007228 0.008269 0.143204 0.299086 0.00000 1.35527569e+00 -3.24930660e+00 -3.26766164e-04 3.43749979e+02 -5.97799951e+00 1.94551363e+02 1.09771703e-02 1.68511604e-04 7.52274162e+01 -3.8318 -3.3896 -0.0010 -0.0006 0.0003 5.4883 26.0538 32.1942 42.3150 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 25.7361 32.1694 42.3019 70.9671 86.6853 97.8245 136.5649 166.5241 186.4903 202.8880 234.5544 278.2105 280.0861 303.9090 352.5605 358.2302 387.8979 401.8350 424.7088 429.1046 439.1597 452.4336 484.5870 502.0150 524.3882 582.9701 602.3703 624.7110 640.7747 650.0236 662.6799 690.2763 694.7349 714.5516 730.0686 754.2094 771.4607 786.2958 797.4816 822.5040 845.8913 890.3605 923.6586 932.8705 946.6537 979.5123 981.0726 994.6578 1006.7283 1015.5064 1031.9494 1048.4458 1079.6102 1094.7279 1145.3294 1167.9534 1180.2209 1209.4367 1226.5184 1245.6693 1272.7610 1282.3330 1323.5640 1382.1815 1393.7296 1426.7679 1448.0135 1467.5440 1517.9560 1519.8490 1570.3039 1594.3008 1614.7853 1627.6489 1646.0794 1675.0708 3130.6969 3137.5398 3151.0135 3160.5859 3167.1389 3175.4275 3201.9160 3503.7443 13.2841 8.7931 10.9555 9.9418 6.0364 5.2997 5.6382 13.1545 7.5021 6.4280 8.0980 7.5033 12.4034 9.0150 4.7682 8.9887 10.9579 8.0018 3.6513 7.6516 11.3458 3.2533 9.0795 13.4126 3.7613 8.7225 7.1382 3.7683 11.7178 8.1295 4.2987 6.5741 2.6219 1.9477 2.6945 7.0865 3.3435 1.5143 8.6896 1.6544 8.3422 1.4910 1.4363 7.1218 1.3832 1.3815 4.5974 7.2314 1.3485 9.1950 12.7154 2.0669 4.4643 2.9285 1.8877 1.7554 1.0830 2.7098 3.2095 1.8131 1.8655 1.7522 2.3211 3.9585 8.2963 5.2092 2.9342 2.3981 3.4853 2.3488 4.8036 5.3862 6.3070 6.1182 9.4274 12.0945 1.0891 1.0862 1.0898 1.0954 1.0938 1.1005 1.0934 1.0766 0.0052 0.0054 0.0116 0.0295 0.0267 0.0299 0.0620 0.2149 0.1537 0.1559 0.2625 0.3422 0.5733 0.4906 0.3492 0.6796 0.9714 0.7613 0.3880 0.8301 1.2892 0.3924 1.2562 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