Gaussian 09 GINC-KIMIK2077 CBGUSER 000185205 EM64L-G09RevD.01 10-Oct-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 304.0739999999998 0 1 AuxInfo=1/0/N:10,19,17,18,13,14,16,12,11,4,8,15,5,7,6,9,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:30BrOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6;s2s3s6;s4;s5;s7;s8;s8;s1s11;s12s15;s13;s14;s17s18;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19967.inp" -scrdir="/scratch/" chk=000185205.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 000185205 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 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 2 3 4 4 4 5 5 6 6 7 8 8 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 15 7 9 9 5 6 10 7 11 8 9 12 13 14 20 21 22 15 23 16 24 17 25 18 26 16 27 19 28 19 29 30 1.9055 1.3579 1.4519 1.1968 1.4587 1.3644 1.4888 1.4108 1.4152 1.4806 1.4577 1.4162 1.4031 1.4031 1.1012 1.1012 1.1033 1.3847 1.0927 1.3815 1.0909 1.3973 1.0884 1.3973 1.0884 1.4135 1.0936 1.3988 1.0891 1.3988 1.0891 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 6 4 4 7 4 4 8 2 2 5 6 6 13 2 2 3 4 4 4 20 20 21 5 5 15 7 7 16 8 8 17 8 8 18 1 1 11 12 12 15 13 13 19 14 14 19 17 17 18 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 6 10 10 7 11 11 8 9 9 5 12 12 13 14 14 3 6 6 20 21 22 21 22 22 15 23 23 16 24 24 17 25 25 18 26 26 11 16 16 15 27 27 19 28 28 19 29 29 18 30 30 121.246 119.2929 118.6539 122.0532 118.5218 123.9141 117.5641 122.787 122.6321 114.5809 122.2601 115.323 122.4169 119.8911 119.8902 120.2187 110.9581 116.0472 132.9947 111.5632 111.5612 112.9613 107.5746 106.4121 106.4117 119.8868 119.5529 120.5603 118.738 119.0076 122.2544 119.6779 120.0427 120.2767 119.6779 120.0428 120.2767 119.4844 118.6219 121.8937 119.5005 120.3721 120.1274 120.2199 119.8134 119.9659 120.2199 119.8133 119.9661 119.9851 120.0067 120.0071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 6 6 10 10 5 5 10 10 5 5 5 6 6 6 4 4 11 11 4 4 7 7 4 4 9 9 4 4 8 8 2 2 5 5 6 6 14 14 6 6 13 13 5 5 23 23 7 7 24 24 8 8 25 25 8 8 26 26 1 1 11 11 13 13 28 28 14 14 29 29 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 7 7 9 9 5 5 5 5 6 6 6 6 10 10 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 5 12 3 6 7 11 7 11 8 9 8 9 20 21 22 20 21 22 2 12 2 12 15 23 15 23 13 14 13 14 2 3 2 3 16 24 16 24 17 25 17 25 18 26 18 26 1 16 1 16 15 27 15 27 19 28 19 28 19 29 19 29 12 27 12 27 18 30 18 30 17 30 17 30 0.0009 -179.9994 179.9759 -0.0004 -0.0035 179.995 -179.9991 -0.0006 -179.9983 0.0042 -0.0029 179.9996 -60.1612 60.187 -179.9881 119.8433 -119.8085 0.0164 0.001 -179.9986 -179.9977 0.0027 179.9993 -0.0002 -0.0022 179.9983 90.0648 -89.9659 -89.9375 90.0318 -0.0023 -179.972 -180.0 0.0303 179.9988 -0.0013 -0.0015 179.9983 -179.8194 0.7697 0.2113 -179.1996 179.8196 -0.7702 -0.2112 179.1991 179.9992 0.0004 -0.0013 180.0 -0.0003 -179.9999 179.9999 0.0002 -0.0101 -179.6854 179.3994 -0.2759 0.0098 179.6853 -179.3991 0.2765 -179.9979 0.0017 0.0008 -179.9995 -0.1906 -179.809 179.4843 -0.1342 0.1908 179.8092 -179.4843 0.1341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 9180 NPrTT= 47082 LenC2= 8305 LenP2D= 27609. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 4.76D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00915 0.01022 0.01232 0.01387 0.01519 0.01610 0.01722 0.01738 0.01868 0.01956 0.02010 0.02040 0.02061 0.02082 0.02090 0.02097 0.02104 0.02106 0.02110 0.02111 0.02115 0.02116 0.02126 0.02155 0.02209 0.07257 0.07398 0.13137 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16069 0.17640 0.18691 0.22000 0.22003 0.22531 0.23509 0.23690 0.24773 0.24997 0.25000 0.25000 0.25000 0.25024 0.25566 0.29570 0.31914 0.33367 0.33552 0.33564 0.34316 0.34421 0.34510 0.34631 0.34774 0.34913 0.34932 0.34996 0.34998 0.35393 0.35863 0.37514 0.40075 0.40750 0.41608 0.41658 0.43414 0.44771 0.45285 0.45877 0.45932 0.46423 0.46965 0.48549 0.49472 0.53405 0.99620 RFO step: Lambda=-1.65149829D-05. 1 2 3 0.00194776 0.00000636 0.00000000 0.00000516 0.00000282 0.00000282 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 3.70753 2.62908 2.76315 2.34900 2.76769 2.62896 2.86031 2.69332 2.69278 2.83871 2.78661 2.66772 2.67940 2.67941 2.09125 2.09126 2.07644 2.64744 2.06414 2.65748 2.06627 2.66985 2.07137 2.66986 2.07137 2.67764 2.06603 2.67216 2.07057 2.67215 2.07057 2.07066 2.11888 2.08704 2.07425 2.12189 2.07784 2.14761 2.05773 2.14378 2.13169 2.00771 2.12111 2.03657 2.12550 2.10183 2.10185 2.07939 2.02667 2.02981 2.22670 1.93400 1.93398 1.94352 1.86912 1.89041 1.89041 2.09315 2.09458 2.09546 2.08813 2.07788 2.11717 2.10184 2.08674 2.09459 2.10184 2.08673 2.09459 2.08113 2.07695 2.12510 2.07675 2.10192 2.10451 2.09734 2.08970 2.09613 2.09733 2.08970 2.09614 2.08856 2.09730 2.09730 0.00021 -3.14133 -3.14061 -0.00066 -0.00010 -3.14157 3.14144 -0.00002 3.14125 -0.00039 -0.00029 3.14125 -1.03609 1.03628 -3.14150 2.10546 -2.10536 0.00004 0.00019 -3.14146 -3.14152 0.00001 3.14149 -0.00009 0.00002 -3.14156 1.58060 -1.57731 -1.56095 1.56432 0.00075 3.14048 -3.14089 -0.00115 3.14150 -0.00006 -0.00003 -3.14159 3.13720 0.00150 0.01172 -3.12399 -3.13718 -0.00148 -0.01170 3.12400 -3.14158 -0.00002 -0.00001 3.14155 0.00002 -3.14158 3.14158 -0.00002 -0.00445 -3.14078 3.13123 -0.00511 0.00441 3.14075 -3.13126 0.00508 3.14156 -0.00002 0.00000 -3.14158 -0.00297 -3.13826 3.13334 -0.00195 0.00299 3.13828 -3.13333 0.00196 0.00003 0.00106 -0.00195 0.00036 0.00046 -0.00038 -0.00027 -0.00053 0.00013 -0.00027 0.00032 0.00002 0.00001 0.00001 -0.00008 -0.00009 0.00014 0.00017 -0.00002 0.00022 -0.00007 0.00009 -0.00011 0.00009 -0.00011 0.00003 -0.00002 -0.00007 -0.00004 -0.00007 -0.00004 -0.00006 0.00049 0.00002 -0.00012 0.00010 -0.00016 0.00031 -0.00015 0.00005 0.00003 -0.00008 -0.00032 0.00005 0.00027 0.00000 -0.00002 0.00002 0.00086 -0.00006 -0.00080 0.00009 0.00008 0.00018 -0.00002 -0.00018 -0.00018 0.00018 -0.00007 -0.00011 -0.00012 0.00004 0.00008 -0.00004 0.00002 0.00002 -0.00004 0.00001 0.00002 0.00000 0.00021 -0.00021 0.00003 -0.00005 0.00003 0.00002 0.00002 -0.00005 0.00002 0.00002 -0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 -0.00005 0.00004 0.00000 -0.00004 0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00004 0.00006 -0.00003 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00058 0.00208 -0.00394 0.00154 -0.00051 0.00013 0.00074 -0.00009 -0.00037 -0.00071 -0.00026 -0.00127 -0.00023 -0.00022 -0.00007 -0.00007 -0.00043 0.00025 -0.00013 0.00081 -0.00003 -0.00030 0.00000 -0.00029 0.00000 -0.00124 -0.00018 -0.00018 -0.00007 -0.00018 -0.00007 -0.00006 -0.00145 -0.00059 0.00040 0.00019 0.00068 -0.00034 -0.00034 0.00056 -0.00095 0.00039 -0.00020 -0.00032 0.00052 0.00003 0.00003 -0.00006 -0.00041 0.00252 -0.00211 -0.00069 -0.00068 -0.00119 -0.00005 0.00137 0.00137 -0.00042 0.00054 -0.00012 0.00015 0.00082 -0.00097 0.00004 0.00003 -0.00007 0.00004 0.00003 -0.00007 -0.00090 -0.00004 0.00094 -0.00085 -0.00006 0.00092 0.00003 -0.00019 0.00016 0.00003 -0.00019 0.00016 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0.00037 -0.00109 -0.00017 0.00125 0.00001 -0.00006 0.00008 0.00338 -0.00028 -0.00308 0.00075 0.00064 0.00099 0.00036 -0.00143 -0.00144 0.00064 -0.00017 -0.00048 -0.00077 0.00030 0.00047 -0.00010 0.00003 0.00006 -0.00010 0.00002 0.00007 -0.00014 0.00074 -0.00061 0.00033 -0.00056 0.00023 0.00006 0.00017 -0.00023 0.00007 0.00017 -0.00024 0.00001 -0.00001 0.00000 -0.00089 -0.00110 -0.00484 0.00267 0.00049 -0.00012 0.00099 0.00038 0.00122 0.00144 0.00071 0.00093 -0.00097 0.00038 -0.00033 -0.00046 0.00089 0.00017 -0.00077 -0.00055 -0.00019 0.00003 0.00047 0.00040 -0.00013 -0.00020 -0.00019 0.00171 -0.00039 0.00151 -0.00297 0.00555 -0.00276 0.00575 0.00030 0.00019 0.00009 -0.00002 -0.00034 0.00127 -0.00222 -0.00060 0.00034 -0.00131 0.00222 0.00057 0.00000 0.00012 0.00007 0.00019 -0.00011 -0.00005 0.00001 0.00007 0.00147 0.00087 -0.00015 -0.00075 -0.00148 -0.00090 0.00018 0.00076 0.00012 0.00006 0.00000 -0.00005 -0.00070 -0.00082 -0.00010 -0.00021 0.00071 0.00082 0.00012 0.00024 0.00071 0.00404 -0.00919 0.00207 0.00108 -0.00088 0.00000 -0.00085 -0.00010 -0.00119 0.00122 -0.00127 -0.00002 -0.00003 -0.00026 -0.00026 0.00018 0.00067 -0.00013 0.00117 -0.00011 0.00004 -0.00022 0.00004 -0.00022 -0.00080 -0.00018 -0.00016 -0.00008 -0.00016 -0.00009 -0.00014 0.00033 -0.00061 0.00054 0.00008 0.00031 0.00089 -0.00120 0.00022 -0.00098 0.00076 -0.00129 -0.00048 0.00177 0.00004 -0.00003 0.00002 0.00295 0.00223 -0.00520 0.00006 -0.00004 -0.00019 0.00031 -0.00006 -0.00006 0.00023 0.00037 -0.00060 -0.00062 0.00113 -0.00051 -0.00006 0.00006 0.00000 -0.00007 0.00005 0.00000 -0.00104 0.00070 0.00034 -0.00052 -0.00063 0.00115 0.00009 -0.00001 -0.00008 0.00010 -0.00002 -0.00008 -0.00006 0.00003 0.00003 -0.00085 -0.00104 -0.00455 0.00252 0.00047 -0.00010 0.00094 0.00037 0.00114 0.00135 0.00065 0.00086 -0.00051 -0.00010 -0.00034 -0.00003 0.00038 0.00014 -0.00072 -0.00052 -0.00018 0.00002 0.00044 0.00038 -0.00012 -0.00019 -0.00004 0.00178 -0.00024 0.00158 -0.00279 0.00519 -0.00259 0.00539 0.00029 0.00018 0.00009 -0.00002 0.00008 0.00139 -0.00172 -0.00041 -0.00007 -0.00142 0.00173 0.00038 0.00000 0.00011 0.00007 0.00018 -0.00010 -0.00005 0.00001 0.00006 0.00113 0.00074 -0.00019 -0.00058 -0.00114 -0.00077 0.00021 0.00058 0.00011 0.00006 0.00000 -0.00005 -0.00052 -0.00055 -0.00013 -0.00016 0.00052 0.00055 0.00015 0.00018 3.70823 2.63312 2.75396 2.35107 2.76878 2.62808 2.86030 2.69247 2.69268 2.83751 2.78783 2.66645 2.67938 2.67938 2.09100 2.09100 2.07661 2.64811 2.06401 2.65865 2.06616 2.66989 2.07115 2.66990 2.07115 2.67684 2.06585 2.67200 2.07048 2.67199 2.07048 2.07052 2.11921 2.08643 2.07478 2.12197 2.07816 2.14850 2.05653 2.14400 2.13071 2.00847 2.11982 2.03609 2.12728 2.10187 2.10182 2.07941 2.02962 2.03204 2.22150 1.93406 1.93393 1.94333 1.86943 1.89035 1.89035 2.09338 2.09495 2.09486 2.08751 2.07900 2.11667 2.10178 2.08680 2.09458 2.10178 2.08679 2.09460 2.08010 2.07765 2.12544 2.07623 2.10129 2.10566 2.09743 2.08969 2.09606 2.09743 2.08969 2.09606 2.08850 2.09733 2.09733 -0.00064 3.14082 3.13803 0.00186 0.00037 3.14151 -3.14080 0.00034 -3.14080 0.00096 0.00036 -3.14107 -1.03659 1.03618 3.14134 2.10543 -2.10498 0.00018 -0.00053 3.14120 3.14148 0.00003 -3.14126 0.00029 -0.00010 3.14144 1.58056 -1.57554 -1.56119 1.56591 -0.00204 -3.13751 3.13971 0.00423 -3.14140 0.00012 0.00006 3.14158 3.13728 0.00288 0.01000 -3.12440 -3.13725 -0.00290 -0.00997 3.12438 -3.14158 0.00009 0.00006 -3.14146 -0.00008 3.14156 3.14159 0.00004 -0.00332 -3.14005 3.13104 -0.00568 0.00327 3.13998 -3.13105 0.00566 -3.14151 0.00004 0.00001 3.14156 -0.00349 -3.13881 3.13321 -0.00210 0.00352 3.13883 -3.13318 0.00214 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001954 0.000232 0.007280 0.001947 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.765358e-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 2 3 4 4 4 5 5 6 6 7 8 8 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 15 7 9 9 5 6 10 7 11 8 9 12 13 14 20 21 22 15 23 16 24 17 25 18 26 16 27 19 28 19 29 30 1.9619 1.3912 1.4622 1.243 1.4646 1.3912 1.5136 1.4252 1.425 1.5022 1.4746 1.4117 1.4179 1.4179 1.1066 1.1066 1.0988 1.401 1.0923 1.4063 1.0934 1.4128 1.0961 1.4128 1.0961 1.4169 1.0933 1.414 1.0957 1.414 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0011|-DE/DX = -0.002|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 5 5 6 4 4 7 4 4 8 2 2 5 6 6 13 2 2 3 4 4 4 20 20 21 5 5 15 7 7 16 8 8 17 8 8 18 1 1 11 12 12 15 13 13 19 14 14 19 17 17 18 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 6 10 10 7 11 11 8 9 9 5 12 12 13 14 14 3 6 6 20 21 22 21 22 22 15 23 23 16 24 24 17 25 25 18 26 26 11 16 16 15 27 27 19 28 28 19 29 29 18 30 30 121.4029 119.5788 118.8456 121.5756 119.0515 123.0491 117.8993 122.8298 122.1367 115.0335 121.5306 116.6871 121.7823 120.4259 120.4273 119.1403 116.1197 116.2994 127.5808 110.8099 110.8087 111.3557 107.0925 108.3124 108.3125 119.9285 120.0106 120.0609 119.6412 119.0536 121.3051 120.4265 119.5617 120.011 120.4268 119.561 120.0113 119.2402 119.0004 121.7595 118.9891 120.4313 120.5795 120.1687 119.7309 120.0997 120.1682 119.7312 120.0999 119.6658 120.1666 120.1665 -DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0009|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 7 7 6 6 10 10 5 5 10 10 5 5 5 6 6 6 4 4 11 11 4 4 7 7 4 4 9 9 4 4 8 8 2 2 5 5 6 6 14 14 6 6 13 13 5 5 23 23 7 7 24 24 8 8 25 25 8 8 26 26 1 1 11 11 13 13 28 28 14 14 29 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 7 7 9 9 5 5 5 5 6 6 6 6 10 10 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 5 12 3 6 7 11 7 11 8 9 8 9 20 21 22 20 21 22 2 12 2 12 15 23 15 23 13 14 13 14 2 3 2 3 16 24 16 24 17 25 17 25 18 26 18 26 1 16 1 16 15 27 15 27 19 28 19 28 19 29 19 29 12 27 12 27 18 30 18 30 17 30 17 0.0119 180.0153 180.0565 -0.0377 -0.0057 180.0015 -180.0085 -0.0012 -180.0194 -0.0223 -0.0166 -180.0194 -59.3634 59.3747 180.0053 120.6338 -120.6281 0.0024 0.011 180.0074 180.0041 0.0005 -180.0061 -0.0051 0.001 180.0021 90.5616 -90.3734 -89.4358 89.6292 0.0431 -180.0635 180.0405 -0.0661 -180.0051 -0.0032 -0.0017 180.0002 179.7483 0.0857 0.6714 -178.9913 -179.7472 -0.0849 -0.6703 178.992 -179.9994 -0.0014 -0.0005 -180.0025 0.0013 180.0006 179.9994 -0.0013 -0.255 -179.9537 179.4062 -0.2925 0.2527 179.9518 -179.4081 0.291 -180.0018 -0.0011 0.0002 180.0009 -0.1704 -179.809 179.5272 -0.1115 0.1715 179.8102 -179.5264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 304.0739999999998 AuxInfo=1/0/N:10,19,17,18,13,14,16,12,11,4,8,15,5,7,6,9,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:30BrOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6;s2s3s6;s4;s5;s7;s8;s8;s1s11;s12s15;s13;s14;s17s18;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.019407 0.000000 8.054915 2.187106 0.000000 5.387537 2.835297 3.627056 0.000000 4.182691 2.424766 4.045010 1.458720 0.000000 6.594092 2.468189 2.436526 1.364364 2.436572 0.000000 4.663956 1.357907 3.445385 2.466509 1.410829 2.800369 0.000000 7.885483 3.791817 2.927906 2.498298 3.824713 1.480603 4.277971 0.000000 6.941636 1.451938 1.196770 2.476189 2.864503 1.457747 2.448964 2.472420 0.000000 5.564217 4.323082 4.926632 1.488762 2.535153 2.496770 3.818844 2.956282 3.852809 0.000000 2.854081 3.682492 5.452318 2.536608 1.415219 3.754010 2.416843 5.032890 4.277715 2.965167 0.000000 4.159994 2.344081 4.526746 3.788640 2.477570 4.215410 1.416227 5.691007 3.706591 5.012230 2.825530 0.000000 8.603762 4.614273 3.579665 3.364112 4.662625 2.496305 5.122886 1.403117 3.316132 3.596352 5.800585 6.503393 0.000000 8.602977 4.614849 3.581330 3.363383 4.662152 2.496293 5.122959 1.403117 3.316920 3.594930 5.799840 6.503506 2.432943 0.000000 1.905519 4.114562 6.160165 3.786105 2.423473 4.858551 2.758507 6.237631 5.066193 4.349563 1.384710 2.414485 7.010289 7.009728 0.000000 2.865221 3.609693 5.789705 4.293782 2.836843 5.061203 2.407414 6.530358 4.853404 5.218144 2.446156 1.381498 7.327625 7.327429 1.413507 0.000000 9.879671 5.923249 4.613390 4.626568 5.991468 3.776696 6.486864 2.421331 4.553400 4.608953 7.085087 7.877561 1.397349 2.801173 8.338688 8.701935 0.000000 9.878993 5.923696 4.614676 4.626042 5.991104 3.776690 6.486922 2.421332 4.553971 4.607851 7.084481 7.877655 2.801173 1.397350 8.338221 8.701772 2.422574 0.000000 10.459409 6.481065 5.054204 5.143370 6.556281 4.276717 7.072071 2.796118 5.061793 5.039129 7.647057 8.482776 2.424196 2.424196 8.929457 9.314173 1.398779 1.398779 0.000000 5.273711 4.823914 5.586024 2.152682 2.847151 3.227416 4.172307 3.711909 4.496820 1.101175 2.943413 5.229448 4.532063 4.025489 4.267033 5.261339 5.444516 5.032517 5.660383 0.000000 5.274090 4.823874 5.585663 2.152662 2.847303 3.227204 4.172390 3.711569 4.496652 1.101181 2.943726 5.229608 4.026585 4.530416 4.267356 5.261597 5.033280 5.443055 5.659973 1.776926 0.000000 6.657522 4.887113 5.016866 2.171465 3.482644 2.646980 4.636079 2.499506 4.103858 1.103308 4.060158 5.925667 2.983341 2.981462 5.442704 6.253842 3.758755 3.757273 4.090963 1.765340 1.765339 0.000000 2.966311 4.586003 6.141392 2.780232 2.173058 4.130701 3.412000 5.199404 4.945043 2.614634 1.092668 3.918123 5.895354 5.894289 2.156369 3.435744 7.078425 7.077545 7.600988 2.404737 2.405132 3.697457 0.000000 5.034830 2.540802 4.562622 4.633132 3.449598 4.811354 2.166627 6.241569 3.992731 5.956228 3.915879 1.090936 7.030163 7.030548 3.421849 2.169636 8.385468 8.385790 8.988317 6.217020 6.217147 6.802068 5.008543 0.000000 8.315142 4.484365 3.698980 3.412092 4.524928 2.707552 4.928794 2.163923 3.376169 3.739775 5.610245 6.229499 1.088425 3.418651 6.743163 7.024880 2.161218 3.889552 3.411717 4.792268 3.910576 3.339763 5.751264 6.743125 0.000000 8.313706 4.485414 3.701833 3.410819 4.524067 2.707533 4.928929 2.163922 3.377538 3.737353 5.608881 6.229709 3.418649 1.088422 6.742131 7.024519 3.889549 2.161217 3.411714 3.908222 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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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21285 0.79372 1.11820 1.19478 1.35952 0.31188 0.37806 0.54986 0.01927 0.01917 0.01957 1.13236 0.85922 0.95407 0.89482 1.02188 1.19472 1.22511 0.14487 0.35273 0.45393 1.13245 0.85917 0.97768 0.82553 1.24182 1.15028 1.01903 0.33668 0.24273 0.34512 1.17442 0.81370 0.76121 0.38461 0.92035 0.93315 0.72515 -0.11915 -0.09003 0.19467 1.17423 0.81381 0.74827 0.42705 0.92131 0.91069 0.82103 -0.09761 -0.22037 0.23445 1.17425 0.81376 0.74343 0.50033 0.93431 0.88993 0.81976 -0.09370 0.02051 0.28513 1.17435 0.81373 0.77373 0.32928 0.87533 0.88410 0.80874 -0.03721 0.05122 0.18587 1.17430 0.81380 0.74955 0.47135 0.89473 0.79523 0.93207 -0.13115 0.22387 -0.20587 1.17453 0.81371 0.79951 0.22532 0.77459 0.93951 0.77708 0.13436 0.13916 0.16294 1.17412 0.81426 0.72006 0.74350 0.95405 0.87758 0.92893 0.26837 0.15698 0.20010 1.17431 0.81391 0.74922 0.56126 0.91020 0.95471 0.77629 -0.07347 0.19841 0.22409 1.17432 0.81403 0.75199 0.53572 0.90594 0.95689 0.77841 0.03357 0.16119 0.23586 1.17437 0.81396 0.75359 0.53882 0.92096 0.77172 0.93363 0.07440 0.22441 0.17435 1.17437 0.81396 0.75359 0.53879 0.92097 0.77173 0.93363 0.07436 0.22447 0.17439 1.17441 0.81395 0.73984 0.70316 0.85779 0.87640 0.83772 -0.01224 0.02935 0.27707 1.17438 0.81404 0.75660 0.52821 0.96010 0.90298 0.75941 0.13151 -0.07749 0.21400 1.17439 0.81412 0.75650 0.51163 0.91717 0.76284 0.94055 0.02700 0.22807 0.09120 1.17439 0.81412 0.75650 0.51162 0.91717 0.76285 0.94054 0.02699 0.22812 0.09117 1.17439 0.81414 0.75580 0.52621 0.93687 0.76528 0.91744 0.14846 0.23492 -0.03113 0.50779 0.24627 0.50779 0.24625 0.50689 0.22107 0.51419 0.21538 0.50996 0.21382 0.51825 0.23487 0.51826 0.23487 0.51207 0.23151 0.51874 0.24744 0.51874 0.24744 0.51889 0.24626 0.3247 3.7997 -0.0015 3.8136 -111.4281 -126.7788 -113.9764 13.1722 -0.0017 0.0014 5.9663 -9.3843 3.4180 13.1722 -0.0017 0.0014 213.0745 -37.4373 0.0313 16.1786 -38.5378 0.0236 79.0120 -24.0672 -0.0246 -0.0073 -7407.3773 -1538.4383 -356.5811 543.7567 -0.6689 293.7075 0.3569 -0.7250 0.2845 -1562.9477 -1344.5172 -315.8133 0.0597 -0.2899 101.4259 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 0 304.0739999999998 AuxInfo=1/0/N:10,19,17,18,13,14,16,12,11,4,8,15,5,7,6,9,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:30BrOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6;s2s3s6;s4;s5;s7;s8;s8;s1s11;s12s15;s13;s14;s17s18;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.143089 0.000000 8.252135 2.298593 0.000000 5.450287 2.865563 3.676457 0.000000 4.255657 2.457800 4.137023 1.464600 0.000000 6.693221 2.494620 2.440376 1.391186 2.468195 0.000000 4.753124 1.391249 3.575346 2.490711 1.425241 2.843638 0.000000 7.991528 3.840080 2.892892 2.541241 3.873963 1.502179 4.343449 0.000000 7.057542 1.462197 1.243039 2.508462 2.898657 1.474610 2.488680 2.511109 0.000000 5.611431 4.378509 4.974125 1.513608 2.564193 2.536061 3.866285 2.998269 3.905424 0.000000 2.914984 3.732142 5.558331 2.540057 1.424960 3.788974 2.441809 5.080000 4.322329 2.974859 0.000000 4.240231 2.385919 4.683514 3.800841 2.478632 4.254756 1.411696 5.753292 3.750326 5.042685 2.836159 0.000000 8.726836 4.677459 3.543373 3.425889 4.731320 2.534600 5.206222 1.417880 3.367083 3.655297 5.867142 6.584358 0.000000 8.724854 4.678209 3.545446 3.424543 4.730203 2.534623 5.205948 1.417885 3.368743 3.652779 5.865434 6.584020 2.445138 0.000000 1.961938 4.181416 6.307145 3.808440 2.446471 4.913795 2.791197 6.307017 5.130166 4.375773 1.400964 2.432441 7.098770 7.097262 0.000000 2.924460 3.679898 5.963663 4.321546 2.857880 5.122544 2.436014 6.610500 4.922893 5.254361 2.461739 1.406277 7.426699 7.425776 1.416946 0.000000 10.013764 6.002283 4.576742 4.706385 6.076973 3.833258 6.586959 2.456715 4.621228 4.684178 7.166837 7.975130 1.412826 2.823928 8.441873 8.816544 0.000000 10.012051 6.002868 4.578340 4.705418 6.076114 3.833280 6.586748 2.456727 4.622438 4.682233 7.165453 7.974855 2.823939 1.412830 8.440617 8.815774 2.445064 0.000000 10.601391 6.570121 5.019709 5.233836 6.652058 4.343682 7.182723 2.841518 5.139984 5.123770 7.738218 8.590720 2.450222 2.450216 9.042094 9.438785 1.414047 1.414043 0.000000 5.294079 4.871055 5.638026 2.169295 2.862341 3.266297 4.204880 3.760851 4.545861 1.106644 2.935084 5.241613 4.598296 4.094948 4.271094 5.274691 5.531143 5.120367 5.758593 0.000000 5.294278 4.871091 5.638177 2.169282 2.862402 3.266254 4.204993 3.760961 4.545658 1.106647 2.935206 5.241795 4.097902 4.595964 4.271276 5.274897 5.122809 5.529316 5.758845 1.780232 0.000000 6.702408 4.908782 5.003583 2.170179 3.490688 2.647154 4.659295 2.504650 4.120513 1.098802 4.061400 5.936553 3.011432 3.008643 5.460650 6.277188 3.814690 3.812511 4.160131 1.787777 1.787780 0.000000 3.005859 4.634028 6.228872 2.784310 2.186459 4.163341 3.438602 5.240705 4.988001 2.616389 1.092297 3.928356 5.956071 5.953863 2.165386 3.446802 7.154413 7.152592 7.686157 2.390379 2.390462 3.700183 0.000000 5.108736 2.583541 4.743894 4.655606 3.457117 4.860624 2.165103 6.317471 4.045343 5.996980 3.929301 1.093423 7.124328 7.124450 3.436040 2.184287 8.497352 8.497455 9.111150 6.238513 6.238699 6.823008 5.021567 0.000000 8.437512 4.544399 3.679085 3.467360 4.589870 2.740806 5.007949 2.178392 3.422291 3.793765 5.674909 6.307693 1.096121 3.438256 6.829699 7.121482 2.178692 3.920018 3.442965 4.852112 3.976413 3.361489 5.810165 6.833636 0.000000 8.433852 4.545759 3.682629 3.464980 4.587807 2.740831 5.007429 2.178392 3.425184 3.789437 5.671754 6.307052 3.438253 1.096123 6.826897 7.119755 3.920010 2.178702 3.442965 3.971161 4.848024 3.357034 5.806123 6.833848 4.343359 0.000000 3.025194 4.559006 6.857448 5.414831 3.951135 6.188393 3.431245 7.682814 5.887910 6.320359 3.448816 2.174945 8.487940 8.487056 2.186144 1.093295 9.884140 9.883388 10.516749 6.293693 6.293922 7.356077 4.343754 2.528189 8.149207 8.147555 0.000000 10.672716 6.763409 5.332134 5.519831 6.843707 4.708421 7.344668 3.446495 5.429759 5.438390 7.887346 8.699585 2.175328 3.919602 9.144557 9.524950 1.095697 3.439692 2.180393 6.345492 5.703314 4.581871 7.846958 9.204961 2.504460 5.015664 10.576935 0.000000 10.669858 6.764326 5.334564 5.518365 6.842348 4.708451 7.344327 3.446508 5.431583 5.435414 7.885108 8.699133 3.919613 2.175335 9.142493 9.523679 3.439695 1.095698 2.180393 5.699545 6.342549 4.578649 7.844006 9.205124 5.015673 2.504476 10.575682 4.347918 0.000000 11.637166 7.644424 5.999667 6.307355 7.735812 5.439424 8.277986 3.937265 6.203796 6.101616 8.794226 9.685488 3.443497 3.443493 10.112702 10.531408 2.181152 2.181148 1.095746 6.694453 6.694729 5.087320 8.694152 10.195371 4.348496 4.348500 11.610621 2.514177 2.514176 0.000000 0.7555171 0.1229438 0.1099887 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= 207 207 207 207 207 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 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= 9180 NPrTT= 47082 LenC2= 8279 LenP2D= 27437. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 5.16D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 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= 207 207 207 207 207 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -778.811615898031 -778.739966977867 0.071648920164 -778.984468867045 -0.244501889178 -778.963307337455 0.021161529589 -779.077983331785 -0.114675994329 -779.121887078968 -0.043903747183 -779.122715377027 -0.000828298059 -779.123205152361 -0.000489775334 -779.123225715451 -0.000020563089 -779.123226542917 -0.000000827466 -779.123226704184 -0.000000161267 -779.123226743021 -0.000000038836 -779.123226746961 -0.000000003941 -779.123226747151 -0.000000000190 -779.123226747188 -0.000000000036 -779.123226747156 0.000000000032 -779.123226747 16 7.673681773178e+02 -4.353640700992e+03 1.534713315732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=264783574. IVT= 157273 IEndB= 157273 NGot= 402653184 MDV= 142769676 LenX= 142769676 LenY= 142723866 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.27763512e-01 1.49493194e+00 -5.75002787e-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 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.016101864 0.013872925 -0.000006573 -0.000156809 -0.002931702 -0.000013986 0.063688066 -0.050344161 0.000029449 -0.016967920 0.005607786 -0.000007113 0.001934643 0.001608689 -0.000000761 0.013036696 -0.011675996 -0.000012768 -0.019725384 -0.002809893 -0.000009055 -0.005616059 -0.000133597 -0.000001381 -0.046575703 0.029997051 0.000020967 0.010063973 0.013922586 0.000001060 0.008329326 0.008807087 -0.000002973 0.012472679 -0.004737514 0.000003070 -0.001691105 -0.001211398 0.004238557 -0.001685184 -0.001201501 -0.004238200 -0.000414605 -0.007259559 0.000003360 -0.015964014 0.003851712 -0.000003388 0.005523466 0.001230544 0.009534391 0.005524705 0.001240407 -0.009532792 0.009960663 0.002293532 0.000000831 -0.003473018 0.001290763 -0.002113101 -0.003473224 0.001292434 0.002110995 -0.001367741 -0.003182845 0.000001406 -0.000884277 0.000132630 -0.000000132 0.000133667 -0.001232345 0.000000645 -0.002751703 -0.000589685 0.003935938 -0.002753868 -0.000585331 -0.003938638 -0.000433719 0.000459897 -0.000000174 0.002272139 0.000589211 0.003869276 0.002273051 0.000592795 -0.003869090 0.004823123 0.001105480 0.000000182 0.063688066 0.011870423 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -779.135242078281 -779.135302083294 -0.000060005013 -779.134899809709 0.000402273584 -779.135341945557 -0.000442135848 -779.135371583779 -0.000029638222 -779.135371837866 -0.000000254087 -779.135371868570 -0.000000030704 -779.135371872001 -0.000000003431 -779.135371872113 -0.000000000112 -779.135371872204 -0.000000000091 -779.135371872205 0.000000000000 -779.135371872 11 7.664161212532e+02 -4.321729863479e+03 1.519326731027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=264783574. IVT= 157273 IEndB= 157273 NGot= 402653184 MDV= 142769676 LenX= 142769676 LenY= 142723866 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 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 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0.09806 0.00095 0.05114 -0.06247 -0.00002 -0.08674 -0.00006 -0.00524 -0.04785 -0.03337 0.00033 0.04956 0.07058 0.19790 0.00026 0.07545 0.00345 0.06546 0.08235 0.00825 0.03020 -0.01050 0.04448 0.00040 0.00038 -0.78422 -0.16474 0.43288 0.02477 0.00059 -0.14669 0.06265 0.37819 -0.89946 -0.25630 0.21316 0.00014 -0.02394 0.08609 -0.69431 0.01616 0.06845 0.00841 0.01466 -0.01482 -0.00722 0.00000 0.00493 0.00000 -0.00676 -0.00795 -0.00217 0.00093 -0.00279 0.00000 -0.00372 -0.00010 0.01144 -0.00492 -0.00056 0.00107 0.00000 0.00000 0.00042 0.00011 0.00023 0.00031 -0.00007 0.00106 0.00015 0.00008 0.00014 -0.00118 0.00000 -0.00001 0.00025 0.00356 0.00003 -0.00030 -0.00014 0.00052 -0.00271 -0.00614 -0.00242 -0.00030 0.00138 -0.00032 -0.00519 0.00003 0.00648 0.00503 -0.00279 0.00164 0.00001 -0.00442 -0.00632 -0.02519 0.00702 0.07256 0.03078 0.00002 0.03828 -0.03052 0.00001 0.03295 -0.00003 0.10144 0.00002 -0.01794 -0.01853 -0.00001 0.02732 -0.07618 -0.03658 -0.00001 -0.13299 0.00015 0.09891 0.00004 -0.00003 -0.00269 0.00003 0.00018 -0.00001 -0.00426 0.00002 -0.00002 0.00000 -0.00325 0.00001 -0.01406 0.00002 -0.00003 -0.02436 0.00047 -0.01722 -0.05172 -0.31223 0.29494 0.50564 -0.00117 -0.30145 0.01325 -0.60153 0.08491 0.09090 -0.00014 0.00844 -0.48523 0.12431 0.00004 -0.42751 -0.27359 -0.49360 0.16043 -0.17455 0.00197 -0.23890 0.00081 -0.52789 -0.75600 -0.00164 0.53519 0.30872 0.00049 -0.12786 0.44975 -0.00154 0.34251 0.85731 -0.00088 -0.35408 0.01703 0.93089 0.00157 0.79799 -0.00219 -0.01285 -0.64355 1.15869 -0.01939 -1.71759 0.15519 -0.78933 -0.03406 -0.55727 -0.32821 -0.00330 -0.00051 -0.68690 -0.10360 -0.00145 0.12880 0.00030 0.35626 -0.00135 0.46293 -0.35602 0.03370 0.00262 0.17621 0.19977 0.00769 -1.39313 -0.53613 -0.00063 0.31821 1.67371 0.82301 -2.30807 1.38000 0.01893 1.30344 1.29496 0.01256 0.41517 -0.40940 0.00022 -0.60079 -0.00144 0.12683 -0.14395 -0.32593 0.00066 -0.12727 -0.01419 -0.42768 -0.00208 -0.06874 0.74394 -0.82275 0.14993 0.30331 -0.27516 -0.04462 -0.11507 -0.00128 -0.00056 1.84254 0.43407 -1.21160 0.27792 -0.00105 0.15065 0.08152 -1.78333 3.07734 0.58253 -1.18215 -0.00199 -0.15418 -0.25160 2.28265 -0.04861 -0.18810 -0.08501 -0.06746 0.08093 0.05423 -0.00921 -0.04535 -0.00001 0.07534 0.07768 0.01976 0.02464 0.05214 0.00000 0.05944 0.00683 -0.02916 0.02510 0.00164 -0.00300 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21451 0.78774 1.11782 1.18084 1.35961 0.32781 0.38141 0.55661 0.01912 0.01893 0.02023 1.13240 0.85923 0.95365 0.90357 1.00339 1.18903 1.22781 0.15729 0.35856 0.45802 1.13254 0.85910 0.98099 0.85098 1.18635 1.16745 1.01711 0.32674 0.28475 0.36062 1.17447 0.81374 0.75918 0.42400 0.91025 0.92260 0.71902 -0.11586 -0.08268 0.20215 1.17427 0.81383 0.74855 0.44614 0.91753 0.90461 0.81245 -0.10138 -0.22451 0.23545 1.17432 0.81380 0.74367 0.52851 0.92106 0.88104 0.80508 -0.08583 0.00549 0.28679 1.17440 0.81377 0.77189 0.34899 0.86476 0.86960 0.81158 -0.04444 0.04576 0.18982 1.17435 0.81386 0.74825 0.48893 0.88285 0.79178 0.92424 -0.13454 0.22416 -0.20004 1.17461 0.81378 0.79689 0.26681 0.76606 0.91895 0.76254 0.12023 0.13877 0.17255 1.17415 0.81426 0.72023 0.75006 0.95466 0.86508 0.92522 0.26293 0.15597 0.19682 1.17434 0.81393 0.75001 0.57295 0.90171 0.95349 0.77214 -0.07247 0.19373 0.22862 1.17434 0.81406 0.75168 0.54469 0.89970 0.95385 0.77615 0.02946 0.15853 0.23874 1.17440 0.81399 0.75336 0.55381 0.91258 0.76685 0.92728 0.07144 0.22735 0.16898 1.17440 0.81399 0.75335 0.55379 0.91260 0.76686 0.92726 0.07146 0.22744 0.16893 1.17449 0.81396 0.74153 0.70671 0.84293 0.86202 0.82775 0.00401 0.02838 0.27141 1.17440 0.81407 0.75695 0.54097 0.95526 0.89619 0.75687 0.13171 -0.06856 0.21819 1.17442 0.81415 0.75623 0.52202 0.90851 0.76021 0.93402 0.02891 0.23244 0.08898 1.17442 0.81415 0.75623 0.52201 0.90850 0.76022 0.93403 0.02878 0.23252 0.08903 1.17443 0.81416 0.75574 0.53855 0.93059 0.76035 0.90956 0.14542 0.23795 -0.02859 0.50585 0.25216 0.50585 0.25214 0.50818 0.22044 0.51353 0.21585 0.50852 0.21773 0.51491 0.24495 0.51491 0.24496 0.51114 0.22988 0.51554 0.25471 0.51555 0.25470 0.51549 0.25358 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 Br O O C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.015373 -0.242944 -0.166642 0.273137 0.273056 -0.073921 0.153875 0.286160 0.068811 -0.819387 -0.288467 -0.341199 -0.370039 -0.370072 -0.273189 -0.176042 -0.219895 -0.219890 -0.238161 0.241991 0.242015 0.271378 0.270619 0.273748 0.240145 0.240137 0.258974 0.229749 0.229753 0.230926 0.00000 -3.23995237e-02 1.50473073e+00 -2.57268505e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0824 3.8246 -0.0007 3.8255 -111.0131 -127.4683 -114.5307 14.0265 -0.0004 -0.0037 6.6576 -9.7976 3.1400 14.0265 -0.0004 -0.0037 213.7941 -38.5509 0.0430 13.9975 -39.2274 0.0322 80.9064 -24.4165 -0.0242 -0.0238 -7588.9174 -1587.4960 -361.2833 590.7414 -0.9407 319.2144 0.5935 -1.0824 0.4912 -1608.6182 -1382.4620 -325.5931 0.0765 -0.4110 111.1784 0 -779.1353719 6.167E-9 5.184E-4 4.9497883,-7.2842834,2.3344951,10.4283959,-0.0002961,-0.0027335 C01 [X(C16H11Br1O2)] -0.0323995 1.5047307 -0.0002573 @ 0.000014294 0.000079406 0.000000427 0.002745848 0.000484461 0.000039530 0.000766215 0.000183843 0.000083452 0.000913483 -0.000072954 -0.000000726 -0.000135229 -0.000362971 0.000002213 0.000246556 0.000659109 0.000059854 -0.001120067 0.001223843 0.000018780 -0.000172454 -0.000276598 0.000006361 -0.002828039 -0.001440359 -0.000199943 -0.000549221 -0.000501589 -0.000010971 -0.000015921 -0.000217113 0.000000138 0.000088291 -0.000423834 0.000000730 -0.000188863 0.000072362 0.000149854 -0.000198514 0.000083124 -0.000150205 -0.000382610 0.000127721 -0.000001351 0.000021795 0.000208827 -0.000003005 0.000108403 -0.000036070 -0.000043985 0.000107659 -0.000035297 0.000045206 0.000028863 0.000014431 -0.000000101 0.000169020 0.000028426 0.000040343 0.000166823 0.000021976 -0.000040058 0.000113137 0.000198357 0.000000825 -0.000019125 -0.000007605 0.000000937 0.000022863 0.000072250 0.000000488 0.000056381 -0.000010825 -0.000100826 0.000056158 -0.000012097 0.000101558 0.000023991 -0.000017018 0.000000164 0.000012050 -0.000014852 -0.000048187 0.000011795 -0.000015707 0.000048273 -0.000063581 -0.000013247 0.000000226 304.0739999999998 AuxInfo=1/0/N:10,19,17,18,13,14,16,12,11,4,8,15,5,7,6,9,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:30BrOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6;s2s3s6;s4;s5;s7;s8;s8;s1s11;s12s15;s13;s14;s17s18;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000185205 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H11BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.0739999999998 0 1 AuxInfo=1/0/N:10,19,17,18,13,14,16,12,11,4,8,15,5,7,6,9,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:30BrOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6;s2s3s6;s4;s5;s7;s8;s8;s1s11;s12s15;s13;s14;s17s18;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25393.inp" -scrdir="/scratch/" chk=000185205-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 000185205 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 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.002765 0.000511 0.014718 0.004737 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.085157e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1256.8516119245 213 495 213 65 65 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 0 304.0739999999998 AuxInfo=1/0/N:10,19,17,18,13,14,16,12,11,4,8,15,5,7,6,9,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:30BrOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6;s2s3s6;s4;s5;s7;s8;s8;s1s11;s12s15;s13;s14;s17s18;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.143089 0.000000 8.252135 2.298593 0.000000 5.450287 2.865563 3.676457 0.000000 4.255657 2.457800 4.137022 1.464599 0.000000 6.693222 2.494620 2.440376 1.391186 2.468195 0.000000 4.753124 1.391249 3.575346 2.490711 1.425241 2.843638 0.000000 7.991528 3.840080 2.892893 2.541241 3.873963 1.502179 4.343449 0.000000 7.057542 1.462197 1.243039 2.508462 2.898656 1.474610 2.488680 2.511109 0.000000 5.611431 4.378509 4.974126 1.513609 2.564193 2.536061 3.866285 2.998269 3.905424 0.000000 2.914984 3.732143 5.558331 2.540057 1.424961 3.788974 2.441809 5.080000 4.322330 2.974859 0.000000 4.240231 2.385919 4.683514 3.800841 2.478633 4.254757 1.411696 5.753292 3.750326 5.042685 2.836159 0.000000 8.726836 4.677459 3.543373 3.425890 4.731320 2.534600 5.206223 1.417880 3.367083 3.655298 5.867143 6.584359 0.000000 8.724854 4.678209 3.545445 3.424543 4.730203 2.534622 5.205948 1.417885 3.368743 3.652780 5.865435 6.584020 2.445138 0.000000 1.961938 4.181416 6.307145 3.808439 2.446471 4.913795 2.791197 6.307016 5.130166 4.375773 1.400964 2.432441 7.098770 7.097262 0.000000 2.924460 3.679898 5.963663 4.321546 2.857880 5.122544 2.436014 6.610499 4.922893 5.254361 2.461738 1.406277 7.426699 7.425775 1.416946 0.000000 10.013764 6.002283 4.576742 4.706385 6.076973 3.833258 6.586959 2.456715 4.621228 4.684178 7.166837 7.975130 1.412826 2.823928 8.441873 8.816543 0.000000 10.012051 6.002868 4.578340 4.705418 6.076113 3.833280 6.586748 2.456727 4.622437 4.682233 7.165453 7.974855 2.823939 1.412830 8.440617 8.815773 2.445064 0.000000 10.601392 6.570121 5.019710 5.233836 6.652058 4.343682 7.182723 2.841519 5.139984 5.123770 7.738219 8.590720 2.450222 2.450217 9.042094 9.438785 1.414047 1.414044 0.000000 5.294079 4.871055 5.638025 2.169294 2.862340 3.266297 4.204879 3.760851 4.545861 1.106644 2.935084 5.241612 4.598296 4.094948 4.271093 5.274691 5.531143 5.120368 5.758593 0.000000 5.294278 4.871091 5.638177 2.169282 2.862401 3.266254 4.204993 3.760961 4.545658 1.106647 2.935206 5.241795 4.097902 4.595965 4.271275 5.274897 5.122809 5.529317 5.758845 1.780232 0.000000 6.702408 4.908783 5.003583 2.170179 3.490688 2.647155 4.659296 2.504651 4.120514 1.098802 4.061401 5.936553 3.011433 3.008643 5.460650 6.277188 3.814691 3.812511 4.160131 1.787777 1.787781 0.000000 3.005860 4.634029 6.228872 2.784310 2.186459 4.163341 3.438602 5.240705 4.988001 2.616389 1.092297 3.928356 5.956071 5.953862 2.165386 3.446802 7.154413 7.152591 7.686157 2.390378 2.390461 3.700183 0.000000 5.108735 2.583540 4.743893 4.655605 3.457117 4.860623 2.165103 6.317471 4.045343 5.996980 3.929301 1.093423 7.124328 7.124449 3.436040 2.184287 8.497351 8.497454 9.111150 6.238512 6.238699 6.823008 5.021567 0.000000 8.437512 4.544399 3.679085 3.467361 4.589869 2.740806 5.007949 2.178392 3.422291 3.793765 5.674910 6.307694 1.096121 3.438256 6.829698 7.121482 2.178692 3.920018 3.442965 4.852112 3.976413 3.361490 5.810164 6.833636 0.000000 8.433852 4.545759 3.682629 3.464980 4.587807 2.740831 5.007429 2.178392 3.425184 3.789438 5.671755 6.307052 3.438253 1.096123 6.826897 7.119755 3.920010 2.178701 3.442965 3.971161 4.848025 3.357035 5.806123 6.833848 4.343359 0.000000 3.025194 4.559006 6.857449 5.414831 3.951136 6.188394 3.431245 7.682814 5.887910 6.320360 3.448817 2.174946 8.487941 8.487056 2.186145 1.093295 9.884140 9.883388 10.516750 6.293693 6.293922 7.356078 4.343755 2.528189 8.149208 8.147556 0.000000 10.672716 6.763410 5.332134 5.519832 6.843707 4.708421 7.344669 3.446495 5.429760 5.438391 7.887346 8.699586 2.175327 3.919602 9.144557 9.524950 1.095697 3.439692 2.180392 6.345492 5.703314 4.581872 7.846958 9.204961 2.504461 5.015664 10.576936 0.000000 10.669858 6.764325 5.334564 5.518364 6.842348 4.708450 7.344327 3.446508 5.431583 5.435414 7.885108 8.699133 3.919613 2.175335 9.142493 9.523678 3.439695 1.095698 2.180394 5.699545 6.342549 4.578649 7.844005 9.205123 5.015673 2.504476 10.575682 4.347918 0.000000 11.637166 7.644423 5.999667 6.307355 7.735811 5.439424 8.277986 3.937264 6.203796 6.101616 8.794226 9.685488 3.443497 3.443493 10.112702 10.531407 2.181152 2.181148 1.095746 6.694453 6.694729 5.087320 8.694152 10.195370 4.348496 4.348500 11.610622 2.514176 2.514176 0.000000 C16H11BrO2 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 0 304.0739999999998 AuxInfo=1/0/N:10,19,17,18,13,14,16,12,11,4,8,15,5,7,6,9,1,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:30BrOO1C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6;s2s3s6;s4;s5;s7;s8;s8;s1s11;s12s15;s13;s14;s17s18;s10;s10;s10;s11;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7555171 0.1229438 0.1099887 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= 9180 NPrTT= 47082 LenC2= 8279 LenP2D= 27437. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 5.16D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 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= 207 207 207 207 207 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -778.833207875814 -778.672678547682 0.160529328132 -778.972891602816 -0.300213055135 -779.003542751316 -0.030651148500 -779.113627748740 -0.110084997424 -779.132541213382 -0.018913464642 -779.134870265360 -0.002329051978 -779.135329890759 -0.000459625398 -779.135366200108 -0.000036309349 -779.135369305922 -0.000003105814 -779.135369877342 -0.000000571420 -779.135369904669 -0.000000027327 -779.135369908226 -0.000000003558 -779.135369908362 -0.000000000136 -779.135369908433 -0.000000000071 -779.135369908428 0.000000000005 -779.135369908 16 7.664162141376e+02 -4.321730320775e+03 1.519327124804e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=264783922. IVT= 157621 IEndB= 157621 NGot= 939524096 MDV= 679640240 LenX= 679640240 LenY= 679594430 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= 22791 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523579 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=264635475. 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= 22791 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. 92 vectors produced by pass 0 Test12= 1.03D-14 1.08D-09 XBig12= 8.26D+02 1.69D+01. AX will form 92 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.03D-14 1.08D-09 XBig12= 2.38D+02 2.64D+00. 90 vectors produced by pass 2 Test12= 1.03D-14 1.08D-09 XBig12= 1.19D+00 1.85D-01. 90 vectors produced by pass 3 Test12= 1.03D-14 1.08D-09 XBig12= 1.08D-03 2.88D-03. 82 vectors produced by pass 4 Test12= 1.03D-14 1.08D-09 XBig12= 2.54D-07 5.48D-05. 15 vectors produced by pass 5 Test12= 1.03D-14 1.08D-09 XBig12= 2.30D-11 3.84D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.08D-09 XBig12= 3.77D-15 5.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 462 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.871 2.899 166.031 -0.020 -0.024 116.062 601.244 42.324 342.042 -0.043 -0.082 224.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2258.800S 2017-10-10T23:59:11.000+02:00 -18.82934 -18.76301 -10.03789 -9.99751 -9.98006 -9.96409 -9.95266 -9.94825 -9.94398 -9.94277 -9.93686 -9.93077 -9.91618 -9.91616 -9.91579 -9.91554 -9.91538 -9.91509 -1.02216 -0.95488 -0.82485 -0.79939 -0.77747 -0.76061 -0.71903 -0.69468 -0.68463 -0.68348 -0.66722 -0.60778 -0.58803 -0.56185 -0.55486 -0.54802 -0.52315 -0.49001 -0.46772 -0.45964 -0.43525 -0.42989 -0.42298 -0.41630 -0.40854 -0.39682 -0.39476 -0.38674 -0.38199 -0.37370 -0.36780 -0.36495 -0.35876 -0.34605 -0.33178 -0.32426 -0.32093 -0.31278 -0.30366 -0.29421 -0.26975 -0.26757 -0.24079 -0.23694 -0.23491 -0.23240 -0.21839 -0.11192 -0.06346 -0.05971 -0.05432 -0.04941 -0.04482 0.01516 0.03107 0.04601 0.04631 0.05228 0.08043 0.08326 0.08802 0.09446 0.11282 0.11777 0.12406 0.12805 0.13315 0.13434 0.14096 0.14167 0.14824 0.15961 0.16618 0.18303 0.18627 0.19089 0.20130 0.20806 0.20850 0.22127 0.22787 0.23743 0.24524 0.24745 0.26365 0.26563 0.27517 0.27914 0.28383 0.29114 0.30658 0.31874 0.32949 0.33000 0.33435 0.34023 0.34573 0.34656 0.35024 0.35130 0.35852 0.35957 0.36930 0.37362 0.38612 0.38710 0.38964 0.40043 0.40406 0.40449 0.41525 0.42081 0.42385 0.42661 0.43382 0.44641 0.45453 0.45965 0.47660 0.47781 0.48549 0.50243 0.51481 0.52021 0.52895 0.54947 0.56006 0.56946 0.58896 0.60133 0.61123 0.61452 0.61552 0.63174 0.65030 0.65643 0.66269 0.71530 0.72497 0.74092 0.76706 0.77802 0.79992 0.84331 0.86842 0.87745 0.89045 0.90303 0.90957 0.91515 0.92455 0.94635 0.95998 0.96055 0.97958 1.00485 1.01876 1.03351 1.07857 1.09362 1.11600 1.11717 1.14974 1.15314 1.17428 1.19476 1.20750 1.23866 1.24641 1.27457 1.33054 1.35243 1.42217 1.49575 1.68292 1.76267 7.69739 22.24281 22.39341 22.45590 22.51696 22.53436 22.54533 22.55995 22.59215 22.60998 22.64267 22.65992 22.66486 22.67942 22.74036 22.77014 22.77296 41.51179 41.56161 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 Br O O C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.015382 -0.242997 -0.166671 0.272843 0.273216 -0.073620 0.153809 0.285893 0.068785 -0.819322 -0.288442 -0.341200 -0.369987 -0.370019 -0.273193 -0.176036 -0.219883 -0.219878 -0.238151 0.241963 0.241988 0.271405 0.270612 0.273745 0.240177 0.240169 0.258961 0.229758 0.229762 0.230931 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 Br O O C C C C C C C C C C C C C C C C 0.015382 -0.242997 -0.166671 0.272843 0.273216 -0.073620 0.153809 0.285893 0.068785 -0.063966 -0.017830 -0.067455 -0.129810 -0.129850 -0.273193 0.082925 0.009876 0.009884 -0.007220 0.00000 -2.58554914e-01 -1.48273161e+00 -1.00172189e-03 3.29870943e+02 2.89918526e+00 1.66030831e+02 -1.97455004e-02 -2.37859522e-02 1.16061797e+02 -34.3493 -0.0007 -0.0007 -0.0004 1.5902 5.4971 5.7498 39.8563 55.1249 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 -34.0628 39.8176 55.1201 57.3905 135.3885 135.6307 153.3609 158.0838 185.2603 210.6622 253.6937 260.9029 322.0131 325.6886 364.5376 387.8184 396.2815 458.3361 476.5381 495.3246 527.3062 527.8081 543.9165 592.0665 610.7582 615.0275 662.0174 676.5187 702.7326 722.0621 753.1138 759.0313 819.0996 826.9568 846.0412 851.7094 871.9645 888.0563 924.8190 959.0611 974.7527 988.2618 996.9454 1003.9039 1032.4985 1037.8023 1050.7282 1072.3923 1079.4841 1108.6973 1139.0005 1173.7647 1188.1305 1220.9101 1249.7609 1276.4227 1310.5975 1334.6677 1369.9584 1393.0902 1398.1899 1401.2521 1429.4937 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