Gaussian 09 GINC-KIMIK2032 CBGUSER 000231771 EM64L-G09RevD.01 21-Dec-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 371.9672999999998 0 1 AuxInfo=1/0/N:13,19,11,12,17,18,8,9,15,16,7,14,5,6,10,1,2,4,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.1/rA:31BrBrOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s7;s7;s3s4s6;s8;s9;s11s12;s3;s14;s14;s15;s16;s17s18;s5;s6;s8;s9;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16853.inp" -scrdir="/scratch/" chk=000231771.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 000231771 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 79 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 5 6 10 14 10 6 7 20 10 21 8 9 11 22 12 23 13 24 13 25 26 15 16 17 27 18 28 19 29 19 30 31 1.9887 1.9629 1.3815 1.407 1.1985 1.5247 1.4995 1.1221 1.5214 1.1228 1.4032 1.4039 1.3979 1.0897 1.3963 1.09 1.3979 1.0894 1.3994 1.0894 1.0891 1.4037 1.3943 1.3945 1.0874 1.3998 1.092 1.4018 1.0899 1.3977 1.0904 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 6 6 7 2 2 2 5 5 10 5 5 8 7 7 11 7 7 12 3 3 4 8 8 13 9 9 13 11 11 12 3 3 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 3 5 5 5 5 5 5 6 6 6 6 6 6 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 14 6 7 20 7 20 20 5 10 21 10 21 21 8 9 9 11 22 22 12 23 23 4 6 6 13 24 24 13 25 25 12 26 26 15 16 16 17 27 27 18 28 28 19 29 29 19 30 30 18 31 31 123.6035 107.1858 109.7415 104.3998 113.0197 110.3675 111.6723 109.9198 106.7763 106.2024 111.1221 111.9037 110.6699 119.0847 121.0745 119.8407 119.9185 120.3761 119.7046 119.9289 120.2852 119.7813 125.3576 105.6258 129.0153 120.1894 119.7723 120.0383 120.2018 119.8424 119.9555 119.9189 120.0704 120.0106 111.9054 124.9501 123.1214 117.861 120.2197 121.9193 117.6682 121.5008 120.8299 120.4232 119.6584 119.9183 120.676 119.2931 120.0309 120.2501 119.777 119.9729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 1 1 1 7 7 7 20 20 20 1 1 6 6 20 20 2 2 5 5 21 21 5 5 9 9 5 5 8 8 7 7 22 22 7 7 23 23 8 8 24 24 9 9 25 25 3 3 16 16 3 3 15 15 14 14 27 27 14 14 28 28 15 15 29 29 16 16 30 30 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 10 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 6 15 16 2 10 21 2 10 21 2 10 21 8 9 8 9 8 9 3 4 3 4 3 4 11 22 11 22 12 23 12 23 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 26 17 27 17 27 18 28 18 28 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 31 0.4121 -179.1954 167.5414 -14.17 178.3359 60.3595 -63.916 -60.6292 -178.6056 57.1189 65.2265 -52.75 -177.0254 -122.4523 57.6537 117.973 -61.921 -7.1798 172.9262 102.3328 -77.2553 -137.8035 42.6085 -12.8317 167.5802 -179.4544 0.2128 0.4409 -179.8918 179.4113 -1.3707 -0.4819 178.7361 -0.1354 179.8787 -179.8049 0.2093 0.2175 -179.9755 -179.0045 0.8026 -0.1301 179.9921 179.8557 -0.0221 0.0889 179.9668 -179.7179 0.16 178.1448 -1.7634 -0.1804 179.9115 -178.0388 2.3469 0.0652 -179.549 0.1611 -179.9252 -179.9324 -0.0187 0.0701 -179.9398 179.6871 -0.3228 -0.0338 179.9214 -179.9473 0.0079 -0.0859 179.9589 179.924 -0.0311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46765 LenC2= 8024 LenP2D= 26027. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 216 RedAO= T EigKep= 9.30D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00233 0.00470 0.00830 0.01547 0.01878 0.02001 0.02012 0.02073 0.02077 0.02086 0.02094 0.02102 0.02103 0.02105 0.02106 0.02112 0.02117 0.02118 0.02120 0.02121 0.02131 0.02136 0.03111 0.04305 0.04531 0.06116 0.06217 0.11002 0.11911 0.12676 0.14588 0.15927 0.15991 0.15997 0.16000 0.16000 0.16001 0.16008 0.16009 0.16021 0.16028 0.17566 0.18727 0.21813 0.21981 0.21993 0.22004 0.22076 0.23446 0.23548 0.24294 0.24703 0.25163 0.25349 0.27085 0.29889 0.30496 0.31355 0.31613 0.33347 0.34383 0.34776 0.34820 0.34829 0.34876 0.34885 0.34910 0.34982 0.35087 0.35377 0.39046 0.41578 0.41651 0.41816 0.42290 0.44415 0.45311 0.45494 0.45735 0.45889 0.46174 0.46381 0.46686 0.49820 0.58806 0.89283 RFO step: Lambda=-3.32124400D-08. 1 2 0.00111775 0.00000065 0.00000041 0.00000007 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 3.97393 3.89268 2.63519 2.71107 2.35697 2.88344 2.83690 2.08034 2.88733 2.07468 2.68043 2.68303 2.66733 2.07234 2.66277 2.07120 2.67115 2.06966 2.67560 2.06987 2.07023 2.66842 2.67186 2.66400 2.06728 2.67325 2.06014 2.67471 2.06937 2.66980 2.06994 2.06934 2.18458 1.80070 1.90059 1.77420 2.06361 1.92260 1.97083 1.89666 1.83008 1.81550 1.97157 1.99342 1.94157 2.07174 2.13219 2.07920 2.10390 2.08551 2.09377 2.10048 2.09748 2.08516 2.21240 1.88891 2.18177 2.09407 2.09224 2.09688 2.09793 2.09161 2.09364 2.09075 2.09676 2.09568 1.96935 2.18755 2.12627 2.08069 2.07905 2.12344 2.05893 2.11012 2.11413 2.09685 2.08669 2.09964 2.11516 2.07337 2.09466 2.08847 2.09723 2.09749 0.02455 -3.10197 3.09992 -0.04780 -3.11470 1.14533 -1.09679 -1.01660 -3.03976 1.00131 1.28574 -0.73742 -2.97954 -1.78451 1.34563 2.45302 -0.70003 0.17235 -2.98069 1.66590 -1.46095 -2.55483 0.60150 -0.28610 2.87024 3.13951 -0.00657 0.00901 -3.13707 -3.13842 -0.00927 -0.00833 3.12083 -0.00477 3.13689 3.14133 -0.00019 0.00343 -3.14064 -3.12581 0.01331 -0.00025 -3.13991 3.14127 0.00161 0.00091 3.14058 -3.13820 0.00146 3.13671 -0.00595 0.00100 3.14153 -3.13608 0.00599 -0.00114 3.14093 -0.00049 3.14098 -3.14099 0.00048 0.00078 -3.14146 -3.14129 -0.00034 0.00015 -3.14122 -3.14132 0.00049 -0.00031 3.14107 -3.14124 0.00013 0.00002 0.00003 -0.00004 -0.00002 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0.00005 0.00005 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00004 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00003 0.00001 0.00000 0.00000 0.00001 0.00011 -0.00012 0.00002 -0.00006 0.00004 0.00012 -0.00003 -0.00002 -0.00021 -0.00017 0.00011 0.00016 0.00007 0.00004 -0.00005 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00007 0.00007 0.00015 -0.00004 -0.00011 0.00001 -0.00001 0.00001 -0.00002 0.00005 -0.00003 0.00001 0.00001 -0.00002 0.00008 -0.00012 0.00004 -0.00005 -0.00001 0.00006 0.00002 0.00001 -0.00003 0.00002 0.00004 -0.00006 -0.00006 0.00005 0.00001 0.00003 -0.00004 0.00002 -0.00005 -0.00003 0.00173 0.00217 -0.00010 0.00011 -0.00023 -0.00014 0.00007 -0.00027 -0.00002 0.00019 -0.00015 -0.00105 -0.00108 -0.00094 -0.00097 -0.00113 -0.00116 0.00011 0.00013 0.00001 0.00003 0.00039 0.00041 0.00013 -0.00002 0.00016 0.00001 -0.00009 -0.00006 -0.00013 -0.00009 -0.00011 -0.00011 0.00003 0.00004 0.00005 0.00001 0.00001 -0.00003 0.00003 0.00012 0.00003 0.00012 0.00000 -0.00009 0.00004 -0.00005 0.00036 0.00034 -0.00005 -0.00008 -0.00045 -0.00062 0.00002 -0.00015 0.00004 0.00006 0.00006 0.00008 0.00004 0.00000 0.00020 0.00017 0.00002 -0.00001 -0.00001 -0.00004 -0.00005 -0.00002 -0.00002 0.00001 3.97409 3.89303 2.63502 2.71100 2.35685 2.88329 2.83695 2.08032 2.88752 2.07465 2.68038 2.68308 2.66737 2.07235 2.66274 2.07120 2.67113 2.06966 2.67564 2.06987 2.07024 2.66843 2.67184 2.66398 2.06729 2.67327 2.06015 2.67474 2.06937 2.66981 2.06993 2.06935 2.18469 1.80058 1.90061 1.77414 2.06365 1.92272 1.97080 1.89664 1.82987 1.81533 1.97167 1.99358 1.94164 2.07178 2.13214 2.07921 2.10389 2.08554 2.09375 2.10048 2.09741 2.08522 2.21254 1.88887 2.18166 2.09408 2.09222 2.09688 2.09792 2.09165 2.09361 2.09076 2.09677 2.09565 1.96943 2.18743 2.12631 2.08064 2.07904 2.12350 2.05895 2.11013 2.11410 2.09687 2.08673 2.09958 2.11510 2.07341 2.09467 2.08850 2.09719 2.09750 0.02449 -3.10201 3.10166 -0.04563 -3.11479 1.14544 -1.09702 -1.01673 -3.03969 1.00104 1.28573 -0.73723 -2.97969 -1.78557 1.34455 2.45208 -0.70100 0.17122 -2.98185 1.66601 -1.46082 -2.55482 0.60154 -0.28571 2.87064 3.13964 -0.00659 0.00917 -3.13706 -3.13852 -0.00933 -0.00845 3.12074 -0.00489 3.13678 3.14136 -0.00015 0.00347 -3.14063 -3.12580 0.01328 -0.00021 -3.13979 3.14130 0.00173 0.00091 3.14049 -3.13817 0.00141 3.13707 -0.00561 0.00095 3.14145 -3.13653 0.00537 -0.00112 3.14078 -0.00045 3.14104 -3.14093 0.00056 0.00082 -3.14146 -3.14108 -0.00017 0.00017 -3.14124 -3.14132 0.00046 -0.00036 3.14104 -3.14126 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000011 0.004345 0.001118 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.031839e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 5 6 10 14 10 6 7 20 10 21 8 9 11 22 12 23 13 24 13 25 26 15 16 17 27 18 28 19 29 19 30 31 2.1029 2.0599 1.3945 1.4346 1.2473 1.5259 1.5012 1.1009 1.5279 1.0979 1.4184 1.4198 1.4115 1.0966 1.4091 1.096 1.4135 1.0952 1.4159 1.0953 1.0955 1.4121 1.4139 1.4097 1.094 1.4146 1.0902 1.4154 1.0951 1.4128 1.0954 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 1 1 1 6 6 7 2 2 2 5 5 10 5 5 8 7 7 11 7 7 12 3 3 4 8 8 13 9 9 13 11 11 12 3 3 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 3 5 5 5 5 5 5 6 6 6 6 6 6 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 14 6 7 20 7 20 20 5 10 21 10 21 21 8 9 9 11 22 22 12 23 23 4 6 6 13 24 24 13 25 25 12 26 26 15 16 16 17 27 27 18 28 28 19 29 29 19 30 30 18 31 31 125.1672 103.1726 108.8957 101.6543 118.2363 110.1569 112.9204 108.6706 104.8559 104.0203 112.9624 114.2143 111.2437 118.702 122.1655 119.1293 120.5448 119.4908 119.9639 120.3487 120.1768 119.4707 126.7611 108.2267 125.0061 119.9814 119.8764 120.1422 120.2027 119.8401 119.957 119.7911 120.1355 120.0733 112.8352 125.3376 121.8263 119.2146 119.1209 121.6644 117.9682 120.9011 121.1308 120.1405 119.5588 120.3007 121.1899 118.7952 120.0149 119.6605 120.1625 120.1771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 10 10 1 1 1 7 7 7 20 20 20 1 1 6 6 20 20 2 2 5 5 21 21 5 5 9 9 5 5 8 8 7 7 22 22 7 7 23 23 8 8 24 24 9 9 25 25 3 3 16 16 3 3 15 15 14 14 27 27 14 14 28 28 15 15 29 29 16 16 30 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 10 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 6 15 16 2 10 21 2 10 21 2 10 21 8 9 8 9 8 9 3 4 3 4 3 4 11 22 11 22 12 23 12 23 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 26 17 27 17 27 18 28 18 28 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 1.4063 -177.73 177.6125 -2.7388 -178.459 65.6224 -62.8417 -58.2467 -174.1652 57.3706 73.6677 -42.2508 -170.715 -102.245 77.099 140.5475 -40.1085 9.8751 -170.7809 95.4489 -83.7063 -146.3811 34.4637 -16.3923 164.4524 179.8807 -0.3766 0.5164 -179.7409 -179.8184 -0.5312 -0.4771 178.8101 -0.2736 179.7306 179.985 -0.0109 0.1963 -179.9453 -179.096 0.7624 -0.0142 -179.9036 179.9816 0.0922 0.0524 179.9419 -179.8059 0.0836 179.7201 -0.341 0.0573 179.9963 -179.6842 0.3431 -0.0652 179.9621 -0.0279 179.9651 -179.9652 0.0278 0.0449 -179.9923 -179.9824 -0.0197 0.0087 -179.9789 -179.9843 0.0281 -0.0177 179.9699 -179.98 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.9672999999998 AuxInfo=1/0/N:13,19,11,12,17,18,8,9,15,16,7,14,5,6,10,1,2,4,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.1/rA:31BrBrOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s7;s7;s3s4s6;s8;s9;s11s12;s3;s14;s14;s15;s16;s17s18;s5;s6;s8;s9;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.664643 0.000000 3.819771 3.524437 0.000000 3.537033 3.421453 2.293705 0.000000 1.988695 2.866518 3.544640 2.987141 0.000000 2.841048 1.962857 2.314147 2.459038 1.524725 0.000000 2.866705 3.246474 4.736391 4.434981 1.499511 2.522193 0.000000 3.951239 3.719418 5.868622 5.177435 2.502623 3.578233 1.403197 0.000000 3.305628 3.930146 5.080773 5.352032 2.528368 3.127489 1.403902 2.429067 0.000000 3.167870 2.809154 1.381454 1.198516 2.512226 1.521396 3.860956 4.826026 4.545322 0.000000 5.066548 4.682669 7.048648 6.541853 3.790201 4.750914 2.424818 1.397891 2.799011 6.107855 0.000000 4.581482 4.849694 6.408035 6.678925 3.805896 4.420869 2.424175 2.798794 1.396294 5.887676 2.421502 0.000000 5.327625 5.174424 7.281418 7.191209 4.300043 5.094752 2.800705 2.423507 2.423585 6.558316 1.397871 1.399382 0.000000 4.806104 4.735923 1.406979 2.860315 4.815022 3.682129 6.092231 7.200333 6.449876 2.457525 8.419326 7.787653 8.678451 0.000000 5.809049 5.487206 2.328872 4.213198 5.847995 4.586852 6.971584 8.154015 7.101473 3.634651 9.273704 8.364642 9.368815 1.403714 0.000000 5.161930 5.497333 2.484238 2.806136 5.331241 4.448032 6.750179 7.746069 7.302389 2.983745 9.056429 8.679573 9.471807 1.394334 2.460389 0.000000 6.941976 6.781918 3.619244 5.199470 7.129236 5.920416 8.313281 9.484934 8.463650 4.832323 10.635357 9.736812 10.750351 2.396778 1.394484 2.818032 0.000000 6.421579 6.792478 3.721446 4.160072 6.721288 5.818035 8.134963 9.145332 8.634749 4.372827 10.453141 10.009282 10.843294 2.390880 2.812080 1.399819 2.427473 0.000000 7.208029 7.349155 4.160919 5.180182 7.505285 6.439095 8.826529 9.927468 9.148538 5.130126 11.169392 10.483718 11.422399 2.760531 2.426828 2.430891 1.401829 1.397654 0.000000 2.514765 3.092325 3.995652 2.727708 1.122142 2.185167 2.179575 2.606336 3.461791 2.717043 4.001846 4.602028 4.818471 5.122060 6.307615 5.382042 7.510021 6.765549 7.708330 0.000000 3.059633 2.518632 2.321952 3.320013 2.205189 1.122832 2.798150 4.046995 2.861693 2.186636 5.018818 4.124571 5.052200 3.711196 4.318893 4.733949 5.701560 6.020984 6.426770 3.135143 0.000000 4.220886 3.784556 6.014636 4.917207 2.708566 3.802745 2.168564 1.089657 3.419573 4.812755 2.156630 3.888432 3.408316 7.262942 8.335111 7.640360 9.614529 9.030890 9.924990 2.337600 4.518366 0.000000 3.066584 4.158352 4.567626 5.240913 2.749188 3.019276 2.168518 3.419095 1.090000 4.302244 3.888901 2.156298 3.409395 5.878662 6.399998 6.819824 7.738190 8.088224 8.491334 3.832819 2.424738 4.324386 0.000000 5.969643 5.356611 7.950594 7.248362 4.658626 5.638006 3.411174 2.157133 3.888400 6.929752 1.089390 3.409394 2.159955 9.301655 10.202292 9.870269 11.553996 11.269987 12.040513 4.670816 6.003647 2.478791 4.978276 0.000000 5.226440 5.617017 6.921025 7.469284 4.682563 5.140016 3.411170 3.888186 2.156452 6.583826 3.408596 1.089396 2.160436 8.266677 8.694384 9.250126 10.048139 10.530574 10.890377 5.569395 4.638137 4.977821 2.479823 4.309091 0.000000 6.361086 6.108778 8.315123 8.270933 5.389075 6.148819 3.889754 3.410241 3.409623 7.627061 2.160014 2.160737 1.089050 9.715851 10.355238 10.541039 11.741333 11.907685 12.455365 5.885299 6.052716 4.306364 4.306744 2.488880 2.488048 0.000000 5.897071 5.277350 2.503034 4.682329 5.817773 4.478161 6.756049 7.975925 6.705513 3.866005 8.983968 7.879916 8.943346 2.165497 1.087400 3.435256 2.174971 3.899176 3.423896 6.428874 3.981362 8.278881 5.951901 9.943232 8.110061 9.877184 0.000000 4.748940 5.319753 2.780133 2.166233 4.895528 4.253241 6.375828 7.251767 7.102062 2.745957 8.611226 8.484370 9.158461 2.174343 3.449857 1.091994 3.910004 2.172263 3.423577 4.749916 4.766401 7.026601 6.748979 9.360352 9.153721 10.243018 4.334255 0.000000 7.800836 7.512891 4.481330 6.224054 7.989617 6.729924 9.087739 10.292345 9.115860 5.766138 11.381608 10.331766 11.401292 3.390450 2.153313 3.907951 1.089945 3.413419 2.162695 8.446574 6.384158 10.487261 8.332289 12.323122 10.551881 12.354843 2.508870 4.999929 0.000000 6.961868 7.527395 4.625947 4.629775 7.332050 6.567034 8.793789 9.728255 9.394161 5.070669 11.074872 10.781906 11.553921 3.382042 3.902429 2.154521 3.415240 1.090362 2.160485 7.240575 6.883324 9.518226 8.901054 11.843806 11.354524 12.631824 4.989534 2.492987 4.312804 0.000000 8.216931 8.405244 5.248452 6.194677 8.578017 7.526612 9.908370 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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|31 H 1S|2S 1.21509 0.76741 1.33049 1.20208 1.12329 0.49896 0.40258 0.32814 0.02578 0.02731 0.02446 1.21529 0.77160 1.34427 1.19462 1.11338 0.50218 0.38735 0.30529 0.02635 0.02842 0.02169 1.13229 0.85933 0.94716 0.88418 1.02599 1.23021 1.20497 0.17993 0.40562 0.39476 1.13245 0.85919 0.97597 0.83403 1.29476 1.05708 1.06366 0.39466 0.25822 0.28364 1.17447 0.81389 0.71561 0.86000 0.89074 0.83836 0.83559 0.14257 0.14358 0.31672 1.17447 0.81385 0.71905 0.83550 0.87272 0.84936 0.84871 0.12417 0.12690 0.26921 1.17435 0.81395 0.75587 0.34445 0.88503 0.82091 0.90199 -0.19419 0.02139 -0.13492 1.17437 0.81400 0.75519 0.54720 0.91366 0.81178 0.89981 0.07596 0.22950 0.19917 1.17435 0.81399 0.75362 0.52890 0.93110 0.80350 0.89678 0.12746 0.16342 0.13460 1.17453 0.81391 0.80153 0.21501 0.88427 0.80840 0.78908 0.02238 0.07335 0.11516 1.17438 0.81411 0.75648 0.51078 0.92515 0.80100 0.89588 0.08999 0.15877 0.09478 1.17438 0.81411 0.75619 0.51885 0.91257 0.80638 0.90363 -0.01796 0.21891 0.15447 1.17440 0.81413 0.75714 0.52270 0.93429 0.80093 0.88236 0.13427 0.18509 0.03275 1.17442 0.81400 0.77754 0.28237 0.73292 0.94064 0.87850 -0.07623 -0.04026 0.12448 1.17434 0.81407 0.75271 0.54324 0.93181 0.89205 0.81418 0.07739 0.19004 0.21687 1.17432 0.81410 0.75253 0.52738 0.93407 0.89101 0.82093 0.01886 0.16507 0.21728 1.17439 0.81415 0.75756 0.50456 0.92221 0.89319 0.80434 0.00232 0.11407 0.20802 1.17439 0.81410 0.75615 0.52639 0.92135 0.89629 0.80070 0.00867 0.13115 0.19062 1.17438 0.81416 0.75577 0.51869 0.94491 0.87631 0.80168 0.15295 0.03707 0.17108 0.50044 0.15195 0.49732 0.14542 0.51826 0.24029 0.51761 0.23454 0.51843 0.24665 0.51855 0.24777 0.51842 0.24485 0.51408 0.22189 0.50603 0.19604 0.51812 0.24643 0.51750 0.24686 0.51863 0.24640 -0.4247 -1.3495 -1.0938 1.7883 -101.4669 -130.4098 -128.7254 1.9979 -4.0016 7.2283 18.7338 -10.2091 -8.5247 1.9979 -4.0016 7.2283 77.8104 -51.2748 -39.6068 43.6889 -28.4022 -11.1168 -1.2937 -23.9360 -14.3699 -4.4583 -7650.1525 -1090.0839 -968.7214 126.4076 -109.6577 -18.3996 88.5781 -3.4818 76.3321 -1659.9617 -1646.3709 -316.2494 202.6009 -12.3064 -5.1476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.9672999999998 AuxInfo=1/0/N:13,19,11,12,17,18,8,9,15,16,7,14,5,6,10,1,2,4,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.1/rA:31BrBrOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s7;s7;s3s4s6;s8;s9;s11s12;s3;s14;s14;s15;s16;s17s18;s5;s6;s8;s9;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.805151 0.000000 3.988148 3.525710 0.000000 3.577513 3.499080 2.362640 0.000000 2.102912 2.929827 3.657553 2.951090 0.000000 2.865817 2.059918 2.368948 2.465077 1.525851 0.000000 2.953072 3.350389 4.914628 4.406418 1.501222 2.597948 0.000000 3.841308 4.179348 6.106938 5.162888 2.512142 3.791153 1.418421 0.000000 3.601055 3.720545 5.264677 5.349166 2.557127 3.107163 1.419797 2.447116 0.000000 3.249590 2.862107 1.394482 1.247256 2.545932 1.527908 3.930857 4.964863 4.595690 0.000000 4.996859 5.116802 7.332225 6.545477 3.817569 4.977068 2.457476 1.411488 2.827018 6.269381 0.000000 4.811057 4.746864 6.643905 6.690469 3.843771 4.474600 2.454175 2.822324 1.409076 5.978119 2.447730 0.000000 5.403196 5.360901 7.565052 7.207185 4.339451 5.255994 2.838714 2.446294 2.448967 6.700046 1.413513 1.415864 0.000000 5.037707 4.733619 1.434636 2.972427 4.961390 3.763734 6.295357 7.435154 6.690840 2.511429 8.703728 8.074131 8.986973 0.000000 5.970844 5.547242 2.371597 4.348372 5.998932 4.692053 7.208727 8.453389 7.368736 3.703827 9.641708 8.703374 9.755211 1.412069 0.000000 5.520878 5.451949 2.530551 2.915657 5.511285 4.540692 6.956365 7.931934 7.578854 3.056110 9.279970 8.977121 9.747750 1.413886 2.469556 0.000000 7.160783 6.833258 3.684400 5.362353 7.308314 6.043749 8.570451 9.784970 8.769849 4.927121 11.004614 10.109747 11.153450 2.434021 1.409728 2.845889 0.000000 6.792888 6.755815 3.782360 4.291479 6.917043 5.926614 8.361699 9.343443 8.945855 4.462048 10.693509 10.345051 11.148340 2.424100 2.822402 1.414623 2.445089 0.000000 7.523039 7.362451 4.238070 5.343754 7.708518 6.569087 9.084459 10.186900 9.480643 5.236936 11.485642 10.861255 11.793761 2.809650 2.448362 2.463166 1.415397 1.412799 0.000000 2.563096 3.212400 4.001229 2.586051 1.100870 2.167442 2.180100 2.628406 3.477356 2.674180 4.036258 4.631106 4.856938 5.145301 6.345292 5.421408 7.567098 6.818171 7.774902 0.000000 3.058159 2.558195 2.404029 3.328820 2.215333 1.097871 2.922387 4.288630 2.922962 2.180692 5.304990 4.273518 5.301427 3.824898 4.456606 4.864942 5.859195 6.170920 6.596501 3.108269 0.000000 3.972162 4.448134 6.237630 4.888617 2.703628 4.057224 2.178535 1.096637 3.440406 4.961850 2.177410 3.918959 3.439969 7.463191 8.605676 7.766308 9.873902 9.159639 10.124979 2.355334 4.767011 0.000000 3.551967 3.673450 4.694200 5.247012 2.788764 2.859598 2.186679 3.444178 1.096032 4.299351 3.922936 2.169424 3.438236 6.098897 6.614239 7.126724 8.015095 8.438929 8.836081 3.852292 2.303616 4.351053 0.000000 5.821929 5.936492 8.253506 7.253811 4.686753 5.908079 3.447537 2.175293 3.922231 7.114675 1.095216 3.441937 2.179970 9.592768 10.592697 10.073774 11.936450 11.484522 12.347225 4.710804 6.326012 2.504769 5.018146 0.000000 5.538630 5.366791 7.147462 7.488544 4.727199 5.148308 3.445114 3.917648 2.172826 6.658074 3.440411 1.095327 2.180190 8.562922 9.038722 9.577720 10.440226 10.906740 11.303023 5.601598 4.743566 5.014282 2.493351 4.347729 0.000000 6.434832 6.308875 8.619534 8.294987 5.434936 6.323552 3.934234 3.439768 3.440856 7.781898 2.180150 2.181601 1.095521 10.046932 10.776396 10.831331 12.180102 12.229886 12.853808 5.930701 6.321178 4.345884 4.340533 2.513476 2.511790 0.000000 5.960463 5.382143 2.527924 4.808027 5.940783 4.573950 6.988772 8.310646 6.941460 3.919604 9.399701 8.211090 9.358541 2.166609 1.093958 3.448040 2.191619 3.916014 3.450509 6.459470 4.101557 8.600673 6.085108 10.401322 8.430278 10.335624 0.000000 5.171883 5.239548 2.813367 2.237836 5.077232 4.331141 6.557497 7.385449 7.360505 2.805844 8.769528 8.745669 9.377557 2.184203 3.456702 1.090178 3.936053 2.187293 3.454082 4.790958 4.879716 7.091493 7.059564 9.484749 9.449234 10.468505 4.343505 0.000000 7.972175 7.582467 4.541625 6.391038 8.157643 6.850108 9.346325 10.612852 9.415461 5.857774 11.781538 10.712669 11.829510 3.426262 2.170161 3.940943 1.095062 3.440297 2.183237 8.500707 6.534817 10.773176 8.583040 12.747298 10.948540 12.826547 2.524297 5.031100 0.000000 7.380228 7.461243 4.685145 4.742282 7.529775 6.668736 9.007105 9.883363 9.708709 5.155450 11.264034 11.108303 11.824388 3.415546 3.917762 2.166502 3.439069 1.095364 2.178084 7.290443 7.029509 9.589057 9.280495 11.989780 11.732718 12.913992 5.011322 2.505995 4.348281 0.000000 8.545790 8.418657 5.332574 6.364108 8.789424 7.663178 10.174294 11.266555 10.571022 6.318663 12.572814 11.950684 12.888023 3.904692 3.440722 3.452440 2.181744 2.179560 1.095046 8.828940 7.684577 11.181088 9.914398 13.426361 12.380017 13.948143 4.359883 4.356706 2.518108 2.511180 0.000000 0.4306515 0.1313556 0.1119109 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= 208 208 208 208 208 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46765 LenC2= 7946 LenP2D= 25664. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 216 RedAO= T EigKep= 9.89D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -754.724095021127 -754.700519347347 0.023575673781 -754.907411540470 -0.206892193124 -754.847237086328 0.060174454142 -755.005296564623 -0.158059478295 -755.031354418168 -0.026057853545 -755.032038138314 -0.000683720146 -755.032220194627 -0.000182056313 -755.032238539489 -0.000018344861 -755.032239653404 -0.000001113915 -755.032239895386 -0.000000241982 -755.032239927432 -0.000000032046 -755.032239930527 -0.000000003095 -755.032239930635 -0.000000000108 -755.032239930649 -0.000000000014 -755.032239931 15 7.344491038499e+02 -4.203964427246e+03 1.486550879238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904986. IVT= 161172 IEndB= 161172 NGot= 939524096 MDV= 664728159 LenX= 664728159 LenY= 664681062 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.67087589e-01 -5.30921805e-01 -4.30335858e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.008051142 0.013468930 -0.014669104 -0.005353810 -0.014683203 0.017076779 -0.002456417 -0.008209018 -0.007308763 0.007333079 0.053583483 0.049814837 -0.008623427 -0.000361576 0.022659873 0.004105110 0.006575771 -0.022505937 0.003482501 0.006491527 0.002435760 0.000255481 0.003678975 0.003885883 0.003534563 -0.003680412 -0.003506292 -0.015409776 -0.049079952 -0.042536929 -0.007875498 0.001484210 0.007500140 -0.000175890 -0.005405009 -0.008875404 -0.010154676 -0.003524990 -0.001285818 -0.003638275 -0.009444308 -0.005093303 0.001264644 0.000592573 -0.000151385 -0.002153807 0.013107480 0.007278863 0.006528096 -0.008676444 -0.005500804 0.005288616 0.006656466 0.003194691 0.011033146 0.000711442 -0.000786028 0.001121786 -0.008157753 -0.009434333 0.000434330 0.008855351 0.012390793 0.001932432 0.002446545 0.003239943 0.002909530 0.000064746 -0.003068467 -0.003120213 0.000624458 0.002701934 -0.000883231 -0.002101497 -0.003531499 -0.004179013 -0.001363483 -0.000788685 -0.003134964 -0.002315107 -0.001142626 0.001556564 -0.001696157 -0.001191774 0.002042461 -0.002604072 -0.001756149 0.001432710 0.002631325 0.001331922 0.004852803 0.000329696 -0.000378118 0.053583483 0.012217108 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -755.046568990194 -755.046672666541 -0.000103676348 -755.046672851830 -0.000000185289 -755.046672914349 -0.000000062519 -755.046673139093 -0.000000224744 -755.046673151945 -0.000000012852 -755.046673152095 -0.000000000150 -755.046673152136 -0.000000000040 -755.046673152166 -0.000000000030 -755.046673152 9 7.335496556559e+02 -4.159057780395e+03 1.464621639487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904986. IVT= 161172 IEndB= 161172 NGot= 939524096 MDV= 664728159 LenX= 664728159 LenY= 664681062 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.838513 -18.785615 -10.060815 -9.995320 -9.986729 -9.984865 -9.938683 -9.923595 -9.923338 -9.922727 -9.921475 -9.921445 -9.921213 -9.921119 -9.919777 -9.917942 -9.917463 -1.037387 -0.966255 -0.812381 -0.792901 -0.781351 -0.744716 -0.709099 -0.701540 -0.691436 -0.691254 -0.674045 -0.626268 -0.587213 -0.565837 -0.561019 -0.537316 -0.518921 -0.493463 -0.471812 -0.460247 -0.442437 -0.440173 -0.428605 -0.421388 -0.409272 -0.407506 -0.399963 -0.390275 -0.389465 -0.386704 -0.373843 -0.355727 -0.347918 -0.340038 -0.328976 -0.325509 -0.320113 -0.315469 -0.311520 -0.305543 -0.265247 -0.259071 -0.255624 -0.250724 -0.246838 -0.240740 -0.239991 -0.231655 -0.225856 -0.117015 -0.093587 -0.053694 -0.051998 -0.050641 -0.033879 -0.009426 0.023904 0.040740 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1.178747 1.207584 1.261335 1.278372 1.290953 1.311316 1.383225 1.461380 1.473544 1.676702 1.713555 5.859648 7.405449 22.268325 22.296490 22.402939 22.498900 22.514472 22.539024 22.542277 22.573399 22.610788 22.615396 22.648989 22.658877 22.672186 22.755465 22.760859 41.499087 41.525652 29.114648 29.116392 15.957161 15.957272 15.958149 15.957402 15.955231 15.954360 15.954789 15.955984 15.955698 15.955221 15.955831 15.955336 15.955910 15.954505 15.956188 2.515314 2.804728 1.292794 1.537836 1.324093 0.748938 1.599575 1.193157 1.598129 1.614244 1.396476 1.663405 1.607459 1.425022 1.511181 1.479082 1.486891 1.194630 1.215291 1.280013 1.748088 1.369192 1.389580 1.435866 1.639835 1.287807 1.355082 1.236942 1.215838 1.309035 1.322801 1.202047 1.789893 1.179349 1.585278 1.287085 1.273254 1.476356 1.479939 1.763525 1.150231 0.767266 0.822924 1.031803 1.764699 1.111878 1.141636 1.091063 1.488201 1.497086 1.574530 1.508295 1.448948 1.388752 1.716977 1.659027 0.452958 1.212597 0.269250 1.429625 0.897921 0.325429 0.323319 1.598757 1.696530 1.039299 1.383844 1.627735 1.151015 1.195672 1.169450 1.267399 1.158466 1.368240 1.476031 1.597418 1.653937 1.695068 1.714548 1.637233 1.231590 1.137916 1.104268 1.053687 1.424056 1.173533 1.282909 1.457130 1.440380 1.406680 1.309234 1.412849 1.433840 1.474011 1.480074 1.526768 1.468365 1.453060 1.572626 1.868609 1.745921 1.673343 1.553036 1.490002 1.889029 1.571454 1.413240 1.684028 1.681030 1.521206 1.659695 1.677469 2.143080 1.641473 1.537545 1.572278 1.861067 1.955051 1.501115 1.872351 1.746699 1.405189 1.526257 2.051063 1.753143 1.610260 2.063038 1.872308 1.905268 2.062698 2.008950 2.319311 1.967468 1.516087 2.007307 2.097241 2.556977 3.044265 2.647365 2.233007 1.995989 2.008932 2.060228 2.725768 2.718885 2.676445 2.354790 2.198354 2.650238 2.716541 2.763382 2.838049 2.891526 2.947253 2.919306 2.919494 2.878845 2.947236 2.788243 2.912115 2.949853 2.969095 3.065070 2.950995 3.021259 2.689335 2.597947 2.690043 2.622902 2.573091 2.908623 2.683493 2.837790 2.706168 2.724003 3.001315 2.965159 2.887714 5.098952 5.343273 3.024943 3.399272 57.405958 57.399556 57.402685 57.410464 57.406592 57.405812 57.406172 57.399325 57.387592 57.392907 57.382398 57.393798 57.395510 57.381522 57.380293 105.847161 105.841406 7.335496556559D+02 PT3601.600S 2017-12-21T01:30:05.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br Br O O C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.054425 0.089550 -0.264442 -0.153641 -0.731514 -0.633936 0.611166 -0.420638 -0.327717 0.302371 -0.221340 -0.241529 -0.238058 0.391629 -0.406688 -0.315548 -0.194796 -0.219816 -0.246999 0.347611 0.357262 0.241450 0.247853 0.234919 0.233681 0.236723 0.264031 0.297932 0.235450 0.235644 0.234967 0.00000 -9.98487 -9.93868 -9.92359 -9.92334 -9.92273 -9.92147 -9.92145 -9.92121 -9.92112 -9.91978 -9.91794 -9.91746 -1.03739 -0.96626 -0.81238 -0.79290 -0.78135 -0.74472 -0.70910 -0.70154 -0.69144 -0.69125 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83851 -18.78562 -10.06081 -9.99532 -9.98673 -9.98487 -9.93868 -9.92359 -9.92334 -9.92273 -9.92147 -9.92145 -9.92121 -9.92112 -9.91978 -9.91794 -9.91746 -1.03739 -0.96626 -0.81238 -0.79290 -0.78135 -0.74472 -0.70910 -0.70154 -0.69144 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-0.00003 0.00108 0.00348 -0.00445 -0.00851 -0.00649 -0.00735 0.00111 -0.05323 0.00218 -0.02231 0.01915 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 31 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|31 H 1S|2S 1.21749 0.76688 1.33169 1.17473 1.13117 0.52352 0.41271 0.36400 0.02870 0.02784 0.02642 1.21748 0.76820 1.35137 1.12942 1.15415 0.52622 0.36276 0.36336 0.02562 0.02687 0.02404 1.13233 0.85933 0.94765 0.89343 1.00506 1.22477 1.21045 0.18169 0.41611 0.40344 1.13254 0.85912 0.97865 0.85957 1.30593 1.03241 1.03664 0.42125 0.27640 0.28832 1.17455 0.81387 0.72601 0.82281 0.88975 0.81592 0.82585 0.11962 0.14417 0.30989 1.17454 0.81385 0.72574 0.81864 0.87286 0.81068 0.85703 0.11769 0.12220 0.29166 1.17438 0.81400 0.75580 0.37301 0.88217 0.84786 0.86353 -0.18162 -0.03736 -0.08039 1.17440 0.81403 0.75535 0.56104 0.91547 0.84033 0.85096 0.06916 0.20934 0.20334 1.17438 0.81401 0.75405 0.54903 0.93200 0.83195 0.84787 0.08614 0.15688 0.16025 1.17462 0.81394 0.80071 0.24249 0.86033 0.79275 0.78462 0.03701 0.08249 0.10160 1.17441 0.81414 0.75607 0.52476 0.92478 0.83243 0.84829 0.07586 0.13057 0.14161 1.17441 0.81413 0.75563 0.53164 0.91070 0.84174 0.85356 -0.02171 0.20095 0.17671 1.17444 0.81415 0.75800 0.53499 0.93684 0.82529 0.83438 0.13235 0.12875 0.09167 1.17448 0.81403 0.77648 0.30954 0.71604 0.90673 0.90102 -0.07916 0.03275 0.05383 1.17436 0.81409 0.75215 0.55620 0.92397 0.85649 0.84298 0.06857 0.20391 0.20500 1.17436 0.81411 0.75376 0.53887 0.92921 0.85140 0.84553 0.02255 0.18385 0.20048 1.17442 0.81417 0.75743 0.51630 0.91450 0.84971 0.83898 0.01080 0.14776 0.17103 1.17442 0.81413 0.75623 0.53584 0.91258 0.85168 0.83715 -0.00090 0.16470 0.16468 1.17442 0.81418 0.75594 0.53078 0.94109 0.83679 0.82640 0.14777 0.09854 0.11659 0.50656 0.14398 0.50677 0.14149 0.51484 0.24908 0.51632 0.25570 0.51528 0.25129 0.51539 0.25287 0.51518 0.25035 0.51131 0.22950 0.50635 0.19129 0.51519 0.25069 0.51489 0.25243 0.51512 0.25189 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br Br O O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.005162 0.050510 -0.274264 -0.190821 -0.642444 -0.604912 0.588628 -0.393423 -0.306571 0.309444 -0.222927 -0.237753 -0.230863 0.394268 -0.397715 -0.314118 -0.195111 -0.210500 -0.242503 0.349454 0.351738 0.236079 0.227987 0.233433 0.231737 0.234472 0.259195 0.302362 0.234112 0.232678 0.232992 0.00000 -1.49158219e-01 -5.78782826e-01 -3.83093124e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3791 -1.4711 -0.9737 1.8045 -95.4800 -131.9563 -129.3928 1.5722 -3.3882 9.7679 23.4630 -13.0133 -10.4498 1.5722 -3.3882 9.7679 72.5656 -42.3789 -19.5170 27.7505 -17.9179 -2.5395 18.3396 -19.8929 -6.8373 -5.5613 -7888.9126 -1192.5003 -888.3048 84.3431 -109.1780 -2.5769 86.6554 -36.5595 85.8397 -1779.6290 -1729.5300 -303.2622 257.7467 -15.8253 -3.9505 0 -755.0466732 4.582E-9 2.289E-5 17.4441928,-9.6750465,-7.7691463,1.1688908,-2.5190171,7.2621786 C01 [X(C15H12Br2O2)] -0.1491582 -0.5787828 -0.3830931 @ 0.000008411 0.000008484 -0.000009911 0.000003784 -0.000019081 0.000018065 -0.000009796 0.000024351 0.000037179 -0.000028427 -0.000067097 -0.000060992 0.000027499 -0.000032925 0.000032628 -0.000061943 0.000032975 -0.000057303 -0.000021145 0.000009816 0.000023646 0.000020131 0.000002391 -0.000006982 -0.000017047 -0.000004458 -0.000020492 0.000105478 0.000064811 0.000061386 -0.000010441 -0.000008872 -0.000000583 0.000016910 -0.000005917 -0.000002798 -0.000006394 0.000007551 0.000016080 -0.000013903 -0.000010265 -0.000026613 0.000014051 -0.000002507 -0.000006553 -0.000016647 -0.000015893 -0.000006038 -0.000018361 -0.000007455 -0.000004621 0.000010258 0.000010715 0.000009903 -0.000001150 0.000007252 0.000000560 -0.000006213 0.000004859 -0.000010236 0.000004447 -0.000005315 0.000012544 -0.000000087 0.000000678 0.000005232 0.000003384 0.000002684 0.000004270 0.000000505 -0.000000728 0.000006169 -0.000005041 -0.000000496 0.000001257 -0.000002320 0.000001258 -0.000001039 -0.000005434 0.000000074 -0.000002598 0.000000241 0.000005544 0.000000374 0.000004606 0.000002174 -0.000004029 0.000001704 -0.000002018 -0.000002470 0.000002940 -0.000002588 -0.000006035 371.9672999999998 AuxInfo=1/0/N:13,19,11,12,17,18,8,9,15,16,7,14,5,6,10,1,2,4,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.1/rA:31BrBrOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s7;s7;s3s4s6;s8;s9;s11s12;s3;s14;s14;s15;s16;s17s18;s5;s6;s8;s9;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000231771 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H12Br2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 371.9672999999998 0 1 AuxInfo=1/0/N:13,19,11,12,17,18,8,9,15,16,7,14,5,6,10,1,2,4,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.1/rA:31BrBrOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s7;s7;s3s4s6;s8;s9;s11s12;s3;s14;s14;s15;s16;s17s18;s5;s6;s8;s9;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17646.inp" -scrdir="/scratch/" chk=000231771-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 000231771 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 79 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000046 0.086916 0.031105 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.911791e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1205.8398110712 216 494 216 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.9672999999998 AuxInfo=1/0/N:13,19,11,12,17,18,8,9,15,16,7,14,5,6,10,1,2,4,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.1/rA:31BrBrOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s7;s7;s3s4s6;s8;s9;s11s12;s3;s14;s14;s15;s16;s17s18;s5;s6;s8;s9;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.805151 0.000000 3.988148 3.525710 0.000000 3.577514 3.499081 2.362640 0.000000 2.102913 2.929826 3.657553 2.951090 0.000000 2.865818 2.059918 2.368948 2.465077 1.525851 0.000000 2.953072 3.350389 4.914628 4.406419 1.501222 2.597948 0.000000 3.841307 4.179348 6.106937 5.162888 2.512142 3.791152 1.418421 0.000000 3.601055 3.720545 5.264676 5.349166 2.557127 3.107163 1.419797 2.447116 0.000000 3.249590 2.862108 1.394482 1.247256 2.545932 1.527908 3.930858 4.964863 4.595690 0.000000 4.996859 5.116802 7.332225 6.545477 3.817570 4.977069 2.457476 1.411488 2.827018 6.269382 0.000000 4.811057 4.746864 6.643905 6.690470 3.843772 4.474601 2.454175 2.822325 1.409077 5.978120 2.447729 0.000000 5.403195 5.360901 7.565051 7.207185 4.339451 5.255993 2.838714 2.446293 2.448968 6.700046 1.413512 1.415864 0.000000 5.037707 4.733619 1.434636 2.972428 4.961390 3.763734 6.295357 7.435154 6.690840 2.511429 8.703728 8.074132 8.986972 0.000000 5.970844 5.547242 2.371597 4.348372 5.998931 4.692053 7.208726 8.453388 7.368735 3.703827 9.641708 8.703374 9.755210 1.412069 0.000000 5.520878 5.451949 2.530551 2.915657 5.511284 4.540691 6.956365 7.931934 7.578854 3.056109 9.279969 8.977121 9.747749 1.413886 2.469556 0.000000 7.160783 6.833257 3.684400 5.362353 7.308314 6.043748 8.570451 9.784970 8.769849 4.927121 11.004615 10.109748 11.153449 2.434021 1.409728 2.845889 0.000000 6.792888 6.755815 3.782360 4.291479 6.917042 5.926614 8.361698 9.343443 8.945855 4.462048 10.693509 10.345051 11.148340 2.424100 2.822403 1.414623 2.445089 0.000000 7.523039 7.362451 4.238070 5.343754 7.708517 6.569086 9.084458 10.186900 9.480642 5.236936 11.485642 10.861255 11.793760 2.809649 2.448362 2.463166 1.415397 1.412799 0.000000 2.563096 3.212401 4.001229 2.586051 1.100870 2.167442 2.180100 2.628406 3.477356 2.674180 4.036258 4.631107 4.856937 5.145302 6.345292 5.421408 7.567098 6.818171 7.774902 0.000000 3.058160 2.558195 2.404028 3.328820 2.215332 1.097870 2.922387 4.288629 2.922962 2.180692 5.304990 4.273519 5.301427 3.824898 4.456605 4.864941 5.859195 6.170919 6.596500 3.108269 0.000000 3.972163 4.448135 6.237630 4.888617 2.703628 4.057225 2.178536 1.096637 3.440407 4.961850 2.177410 3.918960 3.439969 7.463192 8.605676 7.766308 9.873903 9.159639 10.124979 2.355334 4.767012 0.000000 3.551967 3.673450 4.694200 5.247013 2.788764 2.859598 2.186679 3.444178 1.096032 4.299352 3.922935 2.169424 3.438236 6.098897 6.614239 7.126724 8.015095 8.438929 8.836080 3.852292 2.303616 4.351053 0.000000 5.821928 5.936493 8.253506 7.253810 4.686753 5.908079 3.447536 2.175294 3.922232 7.114674 1.095217 3.441937 2.179970 9.592768 10.592697 10.073774 11.936450 11.484522 12.347224 4.710804 6.326012 2.504768 5.018146 0.000000 5.538630 5.366792 7.147462 7.488545 4.727199 5.148308 3.445114 3.917647 2.172826 6.658075 3.440410 1.095326 2.180190 8.562923 9.038722 9.577720 10.440226 10.906740 11.303023 5.601598 4.743567 5.014282 2.493351 4.347729 0.000000 6.434831 6.308875 8.619534 8.294988 5.434936 6.323553 3.934234 3.439768 3.440856 7.781899 2.180150 2.181601 1.095521 10.046933 10.776395 10.831331 12.180102 12.229885 12.853808 5.930701 6.321178 4.345884 4.340533 2.513476 2.511790 0.000000 5.960463 5.382142 2.527924 4.808026 5.940782 4.573949 6.988772 8.310645 6.941459 3.919604 9.399700 8.211090 9.358541 2.166608 1.093957 3.448040 2.191619 3.916014 3.450509 6.459470 4.101556 8.600673 6.085108 10.401322 8.430278 10.335624 0.000000 5.171883 5.239548 2.813367 2.237836 5.077232 4.331141 6.557497 7.385450 7.360505 2.805844 8.769528 8.745670 9.377557 2.184203 3.456702 1.090178 3.936053 2.187293 3.454082 4.790958 4.879715 7.091494 7.059564 9.484749 9.449234 10.468505 4.343505 0.000000 7.972175 7.582467 4.541625 6.391037 8.157643 6.850108 9.346325 10.612851 9.415461 5.857773 11.781538 10.712669 11.829510 3.426261 2.170161 3.940943 1.095061 3.440297 2.183237 8.500707 6.534817 10.773176 8.583039 12.747298 10.948540 12.826547 2.524297 5.031100 0.000000 7.380228 7.461243 4.685145 4.742281 7.529775 6.668736 9.007104 9.883363 9.708708 5.155450 11.264034 11.108304 11.824387 3.415546 3.917763 2.166503 3.439070 1.095364 2.178084 7.290443 7.029509 9.589058 9.280495 11.989779 11.732718 12.913992 5.011322 2.505995 4.348281 0.000000 8.545791 8.418656 5.332574 6.364108 8.789423 7.663178 10.174294 11.266554 10.571021 6.318662 12.572814 11.950684 12.888022 3.904691 3.440722 3.452440 2.181744 2.179560 1.095046 8.828940 7.684576 11.181088 9.914398 13.426361 12.380017 13.948143 4.359883 4.356705 2.518107 2.511180 0.000000 C15H12Br2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.9672999999998 AuxInfo=1/0/N:13,19,11,12,17,18,8,9,15,16,7,14,5,6,10,1,2,4,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,18.1/rA:31BrBrOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s7;s7;s3s4s6;s8;s9;s11s12;s3;s14;s14;s15;s16;s17s18;s5;s6;s8;s9;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4306514 0.1313556 0.1119109 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= 9316 NPrTT= 46765 LenC2= 7946 LenP2D= 25664. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 216 RedAO= T EigKep= 9.89D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -754.748232395618 -754.642237140193 0.105995255425 -754.895800116402 -0.253562976208 -754.899840018949 -0.004039902548 -754.999557645657 -0.099717626708 -755.045319662953 -0.045762017296 -755.046301863942 -0.000982200989 -755.046685880191 -0.000384016248 -755.046732176209 -0.000046296018 -755.046735256061 -0.000003079852 -755.046735613111 -0.000000357050 -755.046735668567 -0.000000055456 -755.046735675892 -0.000000007326 -755.046735676270 -0.000000000377 -755.046735676314 -0.000000000044 -755.046735676328 -0.000000000014 -755.046735676 16 7.335495230672e+02 -4.159057241335e+03 1.464621171520e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905338. IVT= 161524 IEndB= 161524 NGot= 939524096 MDV= 664727807 LenX= 664727807 LenY= 664680710 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523566 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753252. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 94 vectors produced by pass 0 Test12= 1.03D-14 1.04D-09 XBig12= 5.48D+02 9.25D+00. AX will form 94 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.03D-14 1.04D-09 XBig12= 1.24D+02 2.12D+00. 93 vectors produced by pass 2 Test12= 1.03D-14 1.04D-09 XBig12= 5.70D-01 7.42D-02. 93 vectors produced by pass 3 Test12= 1.03D-14 1.04D-09 XBig12= 3.03D-04 1.65D-03. 78 vectors produced by pass 4 Test12= 1.03D-14 1.04D-09 XBig12= 4.83D-08 2.29D-05. 11 vectors produced by pass 5 Test12= 1.03D-14 1.04D-09 XBig12= 5.29D-12 1.67D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.04D-09 XBig12= 1.32D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 465 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.179 -27.142 164.444 -6.964 -10.140 168.449 462.577 -69.996 316.638 -21.156 -30.172 375.885 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2128.600S 2017-12-21T01:39:06.000+01:00 -18.83851 -18.78561 -10.06081 -9.99532 -9.98673 -9.98488 -9.93869 -9.92359 -9.92334 -9.92273 -9.92148 -9.92145 -9.92122 -9.92112 -9.91978 -9.91795 -9.91747 -1.03739 -0.96625 -0.81239 -0.79290 -0.78136 -0.74472 -0.70910 -0.70155 -0.69144 -0.69126 -0.67405 -0.62627 -0.58722 -0.56584 -0.56102 -0.53732 -0.51892 -0.49347 -0.47182 -0.46025 -0.44244 -0.44017 -0.42861 -0.42139 -0.40927 -0.40751 -0.39997 -0.39028 -0.38947 -0.38671 -0.37385 -0.35573 -0.34792 -0.34004 -0.32898 -0.32551 -0.32012 -0.31547 -0.31152 -0.30554 -0.26526 -0.25908 -0.25563 -0.25074 -0.24685 -0.24074 -0.24000 -0.23167 -0.22586 -0.11702 -0.09359 -0.05369 -0.05200 -0.05064 -0.03388 -0.00943 0.02392 0.04080 0.04509 0.05406 0.05641 0.06131 0.06579 0.08731 0.09151 0.09483 0.10576 0.10996 0.11633 0.12324 0.12365 0.13123 0.13488 0.14601 0.14779 0.15757 0.16585 0.16739 0.17250 0.18321 0.20733 0.21382 0.21799 0.22707 0.23533 0.25353 0.25791 0.26031 0.26352 0.27067 0.28387 0.29027 0.29950 0.30848 0.31662 0.32444 0.32879 0.33407 0.33627 0.34114 0.34952 0.35261 0.35308 0.35785 0.36089 0.36872 0.37179 0.37745 0.37912 0.38769 0.39205 0.39548 0.39991 0.40510 0.40611 0.41230 0.41787 0.42088 0.42389 0.42889 0.43892 0.44256 0.45407 0.46152 0.46453 0.47542 0.47665 0.48389 0.50087 0.50669 0.52097 0.54040 0.57601 0.58040 0.59093 0.59695 0.60268 0.60975 0.61439 0.61864 0.64577 0.64821 0.67029 0.69468 0.70154 0.71003 0.74627 0.78975 0.80724 0.81504 0.86738 0.88325 0.89274 0.90360 0.90541 0.92285 0.93883 0.94264 0.95383 0.97424 0.98722 1.01670 1.02138 1.03723 1.08131 1.08781 1.11583 1.13823 1.16874 1.17873 1.20758 1.26133 1.27836 1.29095 1.31130 1.38323 1.46137 1.47355 1.67671 1.71353 5.85963 7.40542 22.26832 22.29649 22.40294 22.49889 22.51447 22.53902 22.54227 22.57339 22.61078 22.61539 22.64898 22.65887 22.67218 22.75546 22.76085 41.49909 41.52565 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br Br O O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.005285 0.050527 -0.274230 -0.190874 -0.642416 -0.604880 0.588760 -0.393448 -0.306513 0.309533 -0.222909 -0.237767 -0.230857 0.394020 -0.397761 -0.313928 -0.195087 -0.210459 -0.242521 0.349458 0.351697 0.236105 0.227927 0.233424 0.231730 0.234462 0.259191 0.302322 0.234097 0.232672 0.233010 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 Br O O C C C C C C C C C C C C C C C -0.005285 0.050527 -0.274230 -0.190874 -0.292958 -0.253183 0.588760 -0.157343 -0.078585 0.309533 0.010515 -0.006038 0.003605 0.394020 -0.138570 -0.011605 0.039010 0.022212 -0.009511 0.00000 1.52305871e-01 -2.81576032e-01 6.33848779e-01 2.93179155e+02 -2.71424187e+01 1.64443572e+02 -6.96433498e+00 -1.01401265e+01 1.68449023e+02 -4.7100 0.0005 0.0007 0.0008 4.5814 7.5216 18.6602 22.3152 26.2157 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5992 22.3067 26.2033 34.9006 60.4401 85.6394 92.2353 99.6247 134.7026 152.1446 171.4121 206.9027 226.6712 261.6195 270.8146 328.5250 400.0159 409.6985 425.1659 469.7132 498.9052 527.2019 544.4510 581.3877 606.9019 614.4022 617.2781 692.3797 696.0001 703.2985 718.1626 756.4721 766.8779 780.2651 836.4488 844.7342 845.1749 915.1819 926.8548 929.3171 976.0899 979.1332 987.3379 990.5249 997.5768 999.5812 1022.3168 1026.0349 1064.8839 1081.6294 1093.3674 1100.1632 1139.4932 1151.9766 1169.6465 1171.6164 1176.6506 1191.0817 1192.8071 1224.9872 1258.8710 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