Gaussian 09 GINC-KIMIK2030 CBGUSER 000220305 EM64L-G09RevD.01 6-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 308.0626999999998 0 1 AuxInfo=1/0/N:19,16,17,14,15,7,8,9,10,18,5,11,6,12,13,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:30BrOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s2;s5;s5;s6s7;s6s8;;s3s5;s2s4s11;s11;s11;s14;s15;s1s12;s16s17;s7;s8;s9;s10;s14;s15;s16;s17;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22722.inp" -scrdir="/scratch/" chk=000220305.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 000220305 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 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 78.9183361 15.9949146 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 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 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 10 11 11 11 12 14 14 15 15 16 16 17 17 18 18 19 18 6 13 12 13 7 8 12 9 10 9 20 10 21 22 23 13 14 15 18 16 24 17 25 19 26 19 27 28 29 30 1.9445 1.3897 1.4041 1.2082 1.2028 1.4016 1.4107 1.4923 1.3978 1.4078 1.3961 1.0913 1.3894 1.0964 1.094 1.0883 1.4784 1.4064 1.4035 1.5177 1.3954 1.0937 1.3968 1.0935 1.4001 1.0898 1.3991 1.0897 1.107 1.1068 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 8 2 2 9 5 5 9 5 5 10 6 6 7 6 6 8 13 13 14 3 3 5 2 2 4 11 11 16 11 11 17 14 14 19 15 15 19 1 1 1 12 12 28 16 16 17 2 5 5 5 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 18 18 18 19 19 19 13 8 12 12 9 10 10 9 20 20 10 21 21 7 22 22 8 23 23 14 15 15 5 18 18 4 11 11 16 24 24 17 25 25 19 26 26 19 27 27 12 28 29 28 29 29 17 30 30 124.5999 119.5721 123.3762 117.047 125.6816 111.9755 122.3417 120.8245 120.7362 118.438 120.7348 118.9791 120.2859 118.2806 121.1287 120.5907 118.2425 120.0254 121.7317 117.5993 122.0591 120.3416 121.6409 122.7296 115.6272 122.1032 108.548 129.3486 119.6364 119.7116 120.652 119.6184 119.7815 120.6001 120.0331 119.9195 120.0474 120.0774 119.8765 120.0461 112.9021 107.0105 106.9948 110.5968 111.0351 108.0703 120.293 119.8288 119.8781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 6 6 8 8 12 12 7 7 12 12 7 7 8 8 2 2 10 10 2 2 9 9 5 5 20 20 5 5 21 21 14 14 15 15 13 13 15 15 13 13 14 14 3 3 3 5 5 5 11 11 24 24 11 11 25 25 14 14 26 26 15 15 27 27 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 13 13 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 9 10 4 11 9 20 9 20 10 21 10 21 3 18 3 18 7 22 7 22 8 23 8 23 6 22 6 22 6 23 6 23 2 4 2 4 16 24 16 24 17 25 17 25 1 28 29 1 28 29 19 26 19 26 19 27 19 27 17 30 17 30 16 30 16 30 -2.1907 178.1998 -0.4071 179.6995 0.5011 -179.0806 179.6872 0.1055 -0.7395 179.0969 -179.9764 -0.1401 -164.0897 16.4433 15.1156 -164.3514 -179.8529 0.1478 -0.2816 179.7192 179.6756 -0.1146 0.051 -179.7392 -0.0006 179.9986 179.5905 -0.4102 0.4631 -179.7505 -179.3711 0.4152 178.9446 -0.9387 -1.1055 179.0112 179.9664 -0.0207 0.0156 -179.9714 -179.9582 0.0355 -0.0097 179.984 -7.782 112.088 -127.9419 171.6787 -68.4513 51.5187 -0.0107 179.9986 179.9762 -0.0145 -0.0012 179.9924 -179.9948 -0.0012 -0.0001 -179.9935 179.9906 -0.0028 0.0061 179.9995 -179.9875 0.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 156 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 47082 LenC2= 7759 LenP2D= 25205. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 5.98D-04 NBF= 213 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 213 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00513 0.01047 0.01477 0.01646 0.01658 0.01731 0.01991 0.02018 0.02032 0.02057 0.02075 0.02086 0.02090 0.02094 0.02105 0.02109 0.02112 0.02118 0.02123 0.02129 0.02136 0.02141 0.03514 0.06242 0.06707 0.07198 0.14749 0.15878 0.15943 0.16000 0.16000 0.16000 0.16000 0.16005 0.16010 0.16023 0.16064 0.16722 0.21990 0.22004 0.22008 0.22388 0.22920 0.23526 0.24182 0.24446 0.24980 0.24993 0.25044 0.25118 0.26141 0.28762 0.30915 0.32761 0.32857 0.33311 0.34071 0.34156 0.34395 0.34447 0.34705 0.34767 0.34839 0.34898 0.35021 0.35430 0.40443 0.41330 0.41511 0.41826 0.42739 0.44408 0.44938 0.45177 0.45363 0.45836 0.45896 0.46145 0.46699 0.49067 0.66797 0.84828 1.02179 RFO step: Lambda=-3.54098063D-08. 1 2 0.00126502 0.00000098 0.00000073 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.77723 2.67965 2.68524 2.37928 2.36417 2.68381 2.69070 2.83889 2.67787 2.67838 2.66485 2.06972 2.64830 2.06828 2.05900 2.06696 2.81068 2.68528 2.68404 2.90511 2.66197 2.06915 2.66489 2.06514 2.67553 2.06924 2.67469 2.06949 2.08403 2.08383 2.07051 2.18617 2.07031 2.15667 2.05620 2.19783 1.97357 2.11178 2.12198 2.10765 2.05355 2.10590 2.06329 2.11400 2.06749 2.10278 2.11292 2.08892 2.07477 2.11950 2.04902 2.14123 2.09294 2.11747 2.13769 2.02803 2.16131 1.93013 2.19175 2.09493 2.07204 2.11621 2.09051 2.08467 2.10801 2.09431 2.09306 2.09581 2.09794 2.09124 2.09401 1.98047 1.85088 1.85142 1.93505 1.93505 1.90673 2.09573 2.09396 2.09349 -0.01438 3.12997 -0.00279 3.13832 -0.00010 -3.14142 -3.14113 0.00074 -0.00012 -3.14146 3.14094 -0.00040 -3.13820 0.00401 0.00396 -3.13702 -3.13873 0.00373 -0.00009 -3.14082 3.13887 -0.00261 -0.00012 3.14158 0.00021 3.14093 3.14153 -0.00093 0.00023 -3.14148 3.14156 -0.00015 -3.14080 0.00030 -0.00063 3.14047 3.13978 -0.00110 -0.00043 -3.14131 -3.13959 0.00172 0.00054 -3.14133 -0.00370 2.07700 -2.08510 3.13727 -1.06521 1.05587 -0.00003 -3.14131 3.14083 -0.00045 -0.00020 3.14156 -3.14151 0.00025 0.00037 -3.14137 -3.14153 -0.00009 -0.00026 3.14149 3.14117 -0.00027 0.00001 -0.00001 0.00007 0.00003 0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00002 0.00006 0.00006 0.00009 -0.00004 -0.00001 0.00001 0.00003 -0.00005 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00002 0.00000 -0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00004 -0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00009 -0.00008 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00013 0.00019 -0.00036 0.00013 -0.00001 0.00001 0.00000 0.00091 0.00074 -0.00020 -0.00008 0.00000 -0.00005 0.00000 -0.00005 0.00003 -0.00006 0.00003 -0.00006 -0.00025 -0.00022 -0.00025 -0.00022 -0.00011 -0.00030 0.00007 -0.00012 0.00013 0.00004 -0.00003 -0.00012 -0.00005 0.00013 0.00000 0.00019 -0.00002 0.00007 0.00008 0.00017 0.00004 0.00016 0.00001 0.00013 -0.00004 -0.00004 -0.00002 -0.00002 0.00005 0.00003 0.00003 0.00001 0.00139 0.00146 0.00150 0.00136 0.00142 0.00146 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 -0.00003 0.00013 0.00001 0.00001 0.00004 -0.00002 0.00004 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00009 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00004 0.00007 -0.00003 0.00006 -0.00003 -0.00003 0.00004 0.00003 -0.00006 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00010 0.00011 -0.00005 -0.00003 0.00008 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00009 -0.00009 0.00010 -0.00005 0.00021 0.00001 0.00000 -0.00001 0.00133 0.00121 -0.00011 -0.00019 -0.00005 -0.00014 -0.00001 -0.00010 -0.00003 0.00009 -0.00007 0.00005 0.00000 0.00009 0.00005 0.00014 -0.00017 -0.00011 -0.00004 0.00002 0.00007 0.00008 -0.00004 -0.00003 0.00009 0.00003 0.00018 0.00011 0.00007 0.00007 -0.00005 -0.00006 -0.00016 -0.00024 -0.00017 -0.00025 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00005 -0.00004 0.00004 0.00011 0.00001 0.00032 0.00001 -0.00009 0.00022 0.00002 -0.00002 0.00000 -0.00004 0.00005 0.00004 -0.00003 -0.00004 -0.00001 -0.00001 0.00003 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00005 -0.00001 0.00019 0.00007 0.00010 0.00001 -0.00003 0.00005 0.00002 -0.00005 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00008 0.00002 -0.00001 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00009 0.00001 -0.00001 0.00001 -0.00001 0.00006 -0.00005 0.00004 0.00001 -0.00004 0.00000 0.00006 -0.00006 -0.00001 0.00004 -0.00003 0.00002 0.00001 -0.00003 0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00005 -0.00001 0.00006 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00009 -0.00014 0.00003 0.00028 -0.00041 0.00034 0.00000 0.00001 -0.00001 0.00223 0.00195 -0.00031 -0.00027 -0.00005 -0.00020 0.00000 -0.00015 0.00001 0.00003 -0.00004 -0.00001 -0.00026 -0.00013 -0.00021 -0.00008 -0.00028 -0.00041 0.00003 -0.00010 0.00020 0.00012 -0.00007 -0.00015 0.00004 0.00016 0.00018 0.00030 0.00005 0.00014 0.00003 0.00011 -0.00013 -0.00009 -0.00016 -0.00011 -0.00004 -0.00002 -0.00001 0.00000 0.00002 0.00008 -0.00001 0.00005 0.00150 0.00147 0.00181 0.00137 0.00134 0.00168 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00002 -0.00003 -0.00004 0.00001 0.00001 0.00003 0.00003 -0.00003 -0.00003 -0.00002 -0.00002 3.77728 2.67964 2.68544 2.37935 2.36427 2.68382 2.69067 2.83893 2.67789 2.67834 2.66484 2.06969 2.64832 2.06827 2.05899 2.06697 2.81060 2.68529 2.68403 2.90516 2.66195 2.06914 2.66487 2.06513 2.67551 2.06924 2.67468 2.06949 2.08394 2.08384 2.07051 2.18618 2.07030 2.15673 2.05616 2.19786 1.97358 2.11174 2.12198 2.10771 2.05349 2.10589 2.06332 2.11398 2.06751 2.10279 2.11289 2.08896 2.07476 2.11947 2.04900 2.14122 2.09296 2.11745 2.13767 2.02806 2.16126 1.93012 2.19181 2.09491 2.07204 2.11623 2.09050 2.08466 2.10803 2.09432 2.09305 2.09581 2.09795 2.09123 2.09401 1.98038 1.85074 1.85145 1.93533 1.93464 1.90707 2.09573 2.09397 2.09348 -0.01215 3.13191 -0.00310 3.13805 -0.00015 3.14157 -3.14113 0.00059 -0.00011 -3.14142 3.14090 -0.00041 -3.13845 0.00388 0.00375 -3.13711 -3.13902 0.00332 -0.00007 -3.14092 3.13907 -0.00249 -0.00019 3.14143 0.00024 3.14109 -3.14148 -0.00063 0.00028 -3.14134 3.14158 -0.00003 -3.14093 0.00021 -0.00079 3.14035 3.13974 -0.00112 -0.00044 -3.14131 -3.13957 0.00181 0.00054 -3.14127 -0.00220 2.07847 -2.08329 3.13864 -1.06387 1.05755 -0.00001 -3.14132 3.14083 -0.00048 -0.00017 3.14158 -3.14154 0.00021 0.00038 -3.14136 -3.14150 -0.00005 -0.00029 3.14145 3.14115 -0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000010 0.004496 0.001265 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.247967e-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 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 10 11 11 11 12 14 14 15 15 16 16 17 17 18 18 19 18 6 13 12 13 7 8 12 9 10 9 20 10 21 22 23 13 14 15 18 16 24 17 25 19 26 19 27 28 29 30 1.9988 1.418 1.421 1.2591 1.2511 1.4202 1.4239 1.5023 1.4171 1.4173 1.4102 1.0952 1.4014 1.0945 1.0896 1.0938 1.4873 1.421 1.4203 1.5373 1.4087 1.0949 1.4102 1.0928 1.4158 1.095 1.4154 1.0951 1.1028 1.1027 1.0957 -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|-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 6 7 7 8 2 2 9 5 5 9 5 5 10 6 6 7 6 6 8 13 13 14 3 3 5 2 2 4 11 11 16 11 11 17 14 14 19 15 15 19 1 1 1 12 12 28 16 16 17 2 5 5 5 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 18 18 18 19 19 19 13 8 12 12 9 10 10 9 20 20 10 21 21 7 22 22 8 23 23 14 15 15 5 18 18 4 11 11 16 24 24 17 25 25 19 26 26 19 27 27 12 28 29 28 29 29 17 30 30 125.2585 118.6199 123.5682 117.8119 125.9262 113.0774 120.9962 121.5805 120.7596 117.6599 120.6589 118.2175 121.1235 118.4583 120.4803 121.0613 119.6861 118.8756 121.4383 117.4001 122.6832 119.9166 121.322 122.4805 116.1975 123.8337 110.5884 125.5779 120.0309 118.7194 121.2497 119.7773 119.4425 120.7801 119.9954 119.9237 120.081 120.2031 119.8192 119.9777 113.4728 106.0474 106.0783 110.8701 110.8703 109.2475 120.0767 119.9751 119.9482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 6 6 8 8 12 12 7 7 12 12 7 7 8 8 2 2 10 10 2 2 9 9 5 5 20 20 5 5 21 21 14 14 15 15 13 13 15 15 13 13 14 14 3 3 3 5 5 5 11 11 24 24 11 11 25 25 14 14 26 26 15 15 27 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 13 13 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 9 10 4 11 9 20 9 20 10 21 10 21 3 18 3 18 7 22 7 22 8 23 8 23 6 22 6 22 6 23 6 23 2 4 2 4 16 24 16 24 17 25 17 25 1 28 29 1 28 29 19 26 19 26 19 27 19 27 17 30 17 30 16 30 16 -0.8238 179.3338 -0.1598 179.8123 -0.0059 180.0099 -179.9735 0.0422 -0.0068 -179.9922 179.9628 -0.0226 -179.8054 0.2297 0.2267 -179.7383 -179.8362 0.2135 -0.0054 -179.9557 179.8441 -0.1497 -0.0069 179.9993 0.0118 179.9618 -180.0035 -0.0534 0.0131 -179.9933 179.998 -0.0083 -179.9545 0.017 -0.0361 179.9354 179.8961 -0.0631 -0.0246 -179.9838 -179.8852 0.0988 0.0312 -179.9848 -0.2122 119.0033 -119.4675 179.7524 -61.0321 60.497 -0.0016 -179.9839 179.9565 -0.0257 -0.0115 179.998 -179.9953 0.0142 0.0214 -179.9873 -179.9964 -0.0051 -0.0148 179.9939 179.9757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.0626999999998 AuxInfo=1/0/N:19,16,17,14,15,7,8,9,10,18,5,11,6,12,13,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:30BrOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s2;s5;s5;s6s7;s6s8;;s3s5;s2s4s11;s11;s11;s14;s15;s1s12;s16s17;s7;s8;s9;s10;s14;s15;s16;s17;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.384244 0.000000 3.033967 6.301311 0.000000 8.961011 2.283285 7.512285 0.000000 4.279442 4.159834 2.361911 5.165191 0.000000 6.998610 1.389699 4.977237 2.835228 2.776730 0.000000 4.883628 3.714504 3.624627 4.123574 1.401648 2.398371 0.000000 5.334961 3.605248 2.793041 5.188199 1.410696 2.400759 2.430298 0.000000 6.270602 2.480165 4.785035 2.766605 2.432932 1.397809 1.396109 2.813393 0.000000 6.625909 2.318912 4.177730 4.209771 2.433942 1.407791 2.812684 1.389443 2.457882 0.000000 10.615673 2.340468 8.637849 2.426421 6.455312 3.684278 5.811347 5.939784 4.440163 4.615950 0.000000 2.895029 5.647272 1.208238 6.586277 1.492320 4.267605 2.548151 2.476217 3.822345 3.768828 7.947606 0.000000 9.236181 1.404087 7.432608 1.202839 5.162566 2.473608 4.391570 4.857450 3.002702 3.663480 1.478410 6.646803 0.000000 11.681152 3.644406 9.880886 2.909881 7.628790 4.906735 6.826726 7.242218 5.430808 5.956937 1.406359 9.114320 2.467801 0.000000 11.009831 2.673863 8.742266 3.661763 6.757270 4.039950 6.387070 5.964709 5.113838 4.576515 1.403453 8.221638 2.521517 2.437546 0.000000 12.983820 4.761389 11.059408 4.302736 8.865228 6.101483 8.146002 8.353679 6.754225 7.013008 2.421950 10.357127 3.755183 1.395408 2.805341 0.000000 12.386947 4.070554 10.060430 4.841622 8.131535 5.432696 7.783788 7.279687 6.504095 5.891567 2.420397 9.585275 3.791168 2.804198 1.396777 2.427711 0.000000 1.944472 6.529572 2.397096 7.020474 2.547456 5.149864 2.948828 3.814100 4.337285 4.967492 8.718766 1.517677 7.318649 9.756130 9.184961 11.070877 10.574170 0.000000 13.306035 4.929710 11.139473 5.096993 9.085041 6.319253 8.563208 8.369312 7.211434 6.984650 2.791594 10.566777 4.269259 2.421350 2.422241 1.400059 1.399096 11.439297 0.000000 4.522155 4.611551 3.975907 4.570421 2.172364 3.383064 1.091322 3.426224 2.142711 3.903927 6.538670 2.797410 5.072552 7.418280 7.256258 8.781282 8.646459 2.612803 9.324779 0.000000 5.319265 4.478973 2.467692 6.228487 2.165800 3.403946 3.417589 1.096350 3.909541 2.160786 6.769043 2.646455 5.803799 8.117338 6.615315 9.151898 7.856975 4.124665 9.037171 4.325941 0.000000 6.920244 2.780593 5.750654 2.101121 3.425940 2.175235 2.168030 3.907336 1.093962 3.449403 4.228796 4.713101 2.754428 4.978140 5.166658 6.357674 6.506676 4.979547 7.012452 2.472599 5.003485 0.000000 7.493493 2.496543 4.854732 4.692665 3.430573 2.167810 3.900673 2.169190 3.434902 1.088259 4.524502 4.644986 3.897342 5.923764 4.156893 6.811400 5.353852 5.936977 6.570843 4.991811 2.514808 4.336270 0.000000 11.567837 4.022240 10.013268 2.613170 7.693566 5.109067 6.727143 7.505470 5.351098 6.317759 2.167629 9.147888 2.657877 1.093668 3.425207 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6.304103 9.449204 8.742571 11.787550 11.229854 0.000000 2.502842 6.388577 3.160290 6.712442 2.775517 5.061026 2.896214 4.028592 4.174561 5.029792 8.486960 2.175862 7.078153 9.462099 9.026473 10.787112 10.409780 1.106848 11.214007 2.482411 4.462797 4.714275 6.016932 9.286234 8.484837 11.585770 10.954988 1.791859 0.000000 14.367890 5.991141 12.151424 6.169849 10.136250 7.380324 9.644816 9.373679 8.298128 7.984898 3.882537 11.612157 5.360124 3.408398 3.409650 2.160972 2.160634 12.510957 1.090944 10.414372 9.995756 8.101784 7.502240 4.317504 4.317805 2.488390 2.488184 12.538654 12.287591 0.000000 1.5212765 0.0755733 0.0722245 -9.99327 -9.95805 -9.94023 -9.93282 -9.93052 -9.92923 -9.92835 -9.92829 -9.92638 -9.92599 -9.92553 -9.92550 -9.92320 -1.05621 -0.99619 -0.98351 -0.81513 -0.80749 -0.76940 -0.73814 -0.71249 -0.70649 -0.70227 -0.66464 -0.62746 -0.58675 -0.58130 -0.56719 -0.53658 -0.51493 -0.50549 -0.46411 -0.45762 -0.45404 -0.44142 -0.43671 -0.42753 -0.42171 -0.41310 -0.41206 -0.39945 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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 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 1.21284 0.77476 0.92475 1.36521 1.36622 0.16367 0.53290 0.54663 0.02145 0.02433 0.02354 1.13225 0.85939 0.94139 0.88791 1.02432 1.20564 1.23977 0.19635 0.34609 0.47031 1.13247 0.85917 0.97665 0.84720 1.31018 1.13415 0.95494 0.37450 0.23094 0.33034 1.13243 0.85922 0.97191 0.83907 1.29074 1.10873 1.02046 0.39211 0.22289 0.36384 1.17432 0.81389 0.75389 0.44626 0.90168 0.92489 0.80275 -0.06754 -0.27985 0.22370 1.17443 0.81394 0.77915 0.29115 0.74969 0.97925 0.81731 -0.06740 -0.11783 0.19280 1.17436 0.81392 0.75085 0.58055 0.93638 0.93673 0.75260 0.06758 0.09068 0.24032 1.17438 0.81399 0.75574 0.54737 0.93154 0.94962 0.73573 0.06823 0.14310 0.21059 1.17430 0.81403 0.74922 0.54504 0.92811 0.94679 0.77476 0.00021 0.16159 0.23550 1.17433 0.81402 0.75028 0.56129 0.93962 0.92278 0.77786 0.09117 0.14926 0.23739 1.17430 0.81387 0.75463 0.45237 0.89103 0.93535 0.80817 -0.05764 -0.22027 0.23502 1.17452 0.81377 0.79341 0.27557 0.93075 0.88334 0.69436 0.03761 0.04680 0.14909 1.17455 0.81378 0.80761 0.20529 0.90618 0.82945 0.74918 0.08086 0.12012 0.15435 1.17438 0.81400 0.75551 0.54913 0.92639 0.95527 0.73734 0.03213 0.17831 0.21755 1.17438 0.81396 0.75622 0.55596 0.95158 0.92992 0.73548 0.08024 0.10855 0.21611 1.17438 0.81412 0.75616 0.51570 0.93707 0.93124 0.75553 0.06781 0.03585 0.23614 1.17438 0.81411 0.75613 0.51047 0.92048 0.94697 0.75595 -0.04275 0.14576 0.23909 1.17433 0.81407 0.71771 0.89508 0.75330 0.93588 0.95983 0.11706 0.19781 0.27711 1.17442 0.81412 0.76079 0.51504 0.94882 0.92315 0.73696 0.13861 -0.02025 0.22985 0.51892 0.23980 0.50927 0.21259 0.50298 0.18918 0.51342 0.22324 0.51203 0.22075 0.51189 0.21766 0.51749 0.24217 0.51750 0.24361 0.50352 0.20384 0.50365 0.19775 0.51727 0.24337 6.2635 0.8440 -0.3896 6.3321 -128.9038 -114.3229 -122.1431 -15.4689 0.6306 2.4481 -7.1139 7.4670 -0.3532 -15.4689 0.6306 2.4481 608.6868 -38.0897 -35.4627 96.6778 54.8556 -22.1407 54.8841 -5.4839 -14.6467 -7.7348 -13927.9928 -904.9875 -168.5964 -291.6724 67.9881 -82.4492 -6.1936 34.0656 -19.1771 -2357.3100 -2366.8468 -193.3554 56.8375 14.0542 -16.4569 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 0 308.0626999999998 AuxInfo=1/0/N:19,16,17,14,15,7,8,9,10,18,5,11,6,12,13,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:30BrOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s2;s5;s5;s6s7;s6s8;;s3s5;s2s4s11;s11;s11;s14;s15;s1s12;s16s17;s7;s8;s9;s10;s14;s15;s16;s17;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.563231 0.000000 3.106875 6.420991 0.000000 9.172515 2.358800 7.716977 0.000000 4.370492 4.240897 2.410101 5.315747 0.000000 7.145937 1.418010 5.071204 2.938513 2.829423 0.000000 4.963818 3.772965 3.709243 4.246862 1.420211 2.429227 0.000000 5.469366 3.670776 2.827106 5.327232 1.423857 2.437259 2.445731 0.000000 6.373876 2.525241 4.880449 2.877184 2.470478 1.417066 1.410177 2.841153 0.000000 6.766546 2.365414 4.228414 4.325248 2.454868 1.417339 2.819055 1.401419 2.466894 0.000000 10.831984 2.391187 8.809220 2.437743 6.582260 3.759717 5.909577 6.057703 4.523262 4.719497 0.000000 2.967581 5.739007 1.259059 6.742828 1.502274 4.330594 2.575505 2.506033 3.867024 3.805869 8.084516 0.000000 9.424119 1.420970 7.578899 1.251064 5.264141 2.521158 4.472294 4.941190 3.069813 3.725288 1.487348 6.757663 0.000000 11.877775 3.700286 10.051305 2.879531 7.749324 4.980967 6.914444 7.360038 5.504279 6.062741 1.420988 9.242716 2.485294 0.000000 11.287468 2.757301 8.955129 3.713592 6.930198 4.155239 6.528125 6.130196 5.236432 4.729708 1.420334 8.408082 2.551678 2.459622 0.000000 13.212265 4.841916 11.259580 4.287465 9.014319 6.202349 8.257017 8.504992 6.849899 7.154068 2.450930 10.515306 3.788196 1.408653 2.834371 0.000000 12.686576 4.167495 10.296357 4.884993 8.323197 5.562968 7.937728 7.469628 6.637478 6.069200 2.448562 9.792521 3.831276 2.829394 1.410197 2.452851 0.000000 1.998825 6.639725 2.455081 7.174065 2.580557 5.230919 2.972699 3.880555 4.382405 5.035379 8.865669 1.537316 7.442255 9.886333 9.386048 11.228815 10.792952 0.000000 13.585099 5.029297 11.371653 5.116580 9.268419 6.446444 8.706835 8.554298 7.336552 7.158294 2.827627 10.763179 4.313882 2.446017 2.449528 1.415828 1.415387 11.640768 0.000000 4.574951 4.664746 4.077476 4.675428 2.192630 3.411518 1.095246 3.448043 2.149916 3.914097 6.625047 2.828116 5.146006 7.489200 7.386315 8.872401 8.786563 2.614316 9.450548 0.000000 5.459625 4.543964 2.464457 6.366324 2.167706 3.438795 3.429564 1.094487 3.935410 2.178878 6.890674 2.667267 5.885928 8.241438 6.787782 9.314093 8.060491 4.191278 9.236218 4.345223 0.000000 7.008020 2.809558 5.849269 2.195058 3.459867 2.182112 2.182039 3.930702 1.089574 3.453632 4.294343 4.754642 2.812137 5.034059 5.264574 6.430457 6.612225 5.014499 7.110794 2.481058 5.024984 0.000000 7.650907 2.525284 4.897076 4.795560 3.454892 2.168527 3.912531 2.181597 3.446309 1.093790 4.621654 4.686923 3.943655 6.031273 4.305515 6.959655 5.535895 6.016451 6.751955 5.007376 2.537644 4.341802 0.000000 11.708416 4.047095 10.142833 2.536074 7.770416 5.145402 6.773075 7.580347 5.384282 6.381050 2.171038 9.230265 2.656155 1.094947 3.442912 2.187123 3.924120 9.709836 3.447024 7.200480 8.540766 4.720670 6.527170 0.000000 10.643166 2.392153 8.146726 4.026566 6.274105 3.645559 6.074365 5.325947 4.905428 3.933651 2.176593 7.710070 2.776942 3.446102 1.092824 3.927135 2.181791 8.805364 3.444579 7.024965 5.880966 5.158588 3.354134 4.337290 0.000000 14.040210 5.820501 12.210869 4.947369 9.920881 7.140003 9.076555 9.491225 7.666856 8.162596 3.443388 11.415317 4.657669 2.173068 3.929364 1.094995 3.445184 12.045834 2.181215 9.611933 10.333796 7.137636 8.018698 2.522944 5.022129 0.000000 13.153889 4.807893 10.598030 5.848685 8.786450 6.136530 8.557973 7.795954 7.329399 6.419323 3.441154 10.213300 4.720793 3.924515 2.173443 3.444674 1.095126 11.318797 2.179817 9.472482 8.257594 7.427553 5.724301 5.019242 2.514037 4.349378 0.000000 2.535788 6.617270 3.169259 6.945152 2.873866 5.250575 2.939653 4.212746 4.277165 5.230415 8.749127 2.188039 7.307511 9.699197 9.354611 11.057760 10.758378 1.102820 11.539251 2.400064 4.651626 4.780793 6.246687 9.460630 8.841990 11.834099 11.335695 0.000000 2.536170 6.610893 3.171623 6.931405 2.869882 5.243788 2.935181 4.207479 4.271343 5.223833 8.742266 2.187963 7.298059 9.690680 9.351708 11.051299 10.756901 1.102716 11.535988 2.398055 4.647102 4.775098 6.239812 9.449282 8.840813 11.826630 11.336533 1.798323 0.000000 14.659300 6.097131 12.395199 6.190487 10.329312 7.515119 9.795298 9.570912 8.429163 8.170524 3.923295 11.819498 5.409448 3.438085 3.440818 2.180634 2.179948 12.722122 1.095668 10.545663 10.210443 8.204267 7.698540 4.354699 4.349770 2.512086 2.509557 12.624735 12.622469 0.000000 1.4973035 0.0726527 0.0693219 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= 202 202 202 202 202 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 47082 LenC2= 7697 LenP2D= 24928. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 6.38D-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= 202 202 202 202 202 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -815.887301412524 -815.823258720374 0.064042692150 -816.097374388986 -0.274115668612 -816.094690791171 0.002683597815 -816.180384954784 -0.085694163613 -816.205263261519 -0.024878306735 -816.206402016752 -0.001138755233 -816.206567864912 -0.000165848160 -816.206599877074 -0.000032012161 -816.206601206995 -0.000001329921 -816.206601310372 -0.000000103377 -816.206601326970 -0.000000016598 -816.206601327897 -0.000000000928 -816.206601328165 -0.000000000268 -816.206601328184 -0.000000000019 -816.206601328 15 8.044184656304e+02 -4.335776790922e+03 1.496379645736e+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= 939524096 MDV= 679640588 LenX= 679640588 LenY= 679594778 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. 2.46424299e+00 3.32052471e-01 -1.53291626e-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 35 8 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 -0.018577771 -0.001777581 -0.001395695 0.006792020 -0.011523149 -0.001186894 -0.032311036 -0.069271523 0.009088283 -0.012043805 0.072175964 0.006448636 -0.006845420 -0.003382459 0.000376659 0.004047758 -0.008181002 -0.001261282 -0.004352397 0.006570713 -0.000540669 -0.003310936 -0.012894869 -0.000846786 0.001068816 0.017645843 0.002678204 -0.003284897 -0.000432018 0.000255310 -0.005384515 0.009159926 0.000887616 0.029565111 0.055411368 -0.007231747 0.019044916 -0.059068541 -0.005693386 -0.000972364 0.009702855 0.000766154 -0.006748585 -0.011223613 -0.000585099 0.007206282 0.008257462 0.000313662 0.000753688 -0.010003229 -0.000674077 0.008568542 0.017003309 -0.001310740 0.012027623 -0.003174523 -0.000618136 -0.000826246 0.002303597 0.000194312 -0.001038839 0.001780713 0.000229195 -0.001873424 -0.004104962 -0.000325452 0.002839314 -0.001692411 -0.000451237 -0.001588755 0.000652271 0.000110882 0.000692687 0.001141409 0.000045081 0.002702927 0.002361197 0.000058896 0.000827914 -0.003505163 -0.000260974 -0.000122662 -0.001366762 -0.001288175 0.000003946 -0.001622596 0.002385354 0.003140110 -0.000942226 -0.000167897 0.072175964 0.015514984 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -816.220376963692 -816.220387946812 -0.000010983120 -816.220387964151 -0.000000017340 -816.220387999883 -0.000000035732 -816.220388022135 -0.000000022251 -816.220388024686 -0.000000002552 -816.220388024724 -0.000000000038 -816.220388024757 -0.000000000033 -816.220388024757 0.000000000000 -816.220388025 9 8.034098334203e+02 -4.296804841755e+03 1.477507971128e+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= 939524096 MDV= 679640588 LenX= 679640588 LenY= 679594778 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 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 -18.839522 -18.784544 -18.769956 -10.056690 -10.009417 -10.001365 -9.965389 -9.946369 -9.940423 -9.940116 -9.934507 -9.933533 -9.933228 -9.932397 -9.932092 -9.931019 -9.930632 -9.930312 -1.036239 -0.967412 -0.965614 -0.810278 -0.802366 -0.760616 -0.734042 -0.710842 -0.705723 -0.699852 -0.665154 -0.627157 -0.585107 -0.581434 -0.567152 -0.538524 -0.516604 -0.502586 -0.462610 -0.455705 -0.452081 -0.435256 -0.430182 -0.426795 -0.422097 -0.411884 -0.410890 -0.400946 -0.397670 -0.381857 -0.378143 -0.370434 -0.349982 -0.346620 -0.340960 -0.337191 -0.335321 -0.327412 -0.320192 -0.308533 -0.256098 -0.255163 -0.251214 -0.251093 -0.243921 -0.242091 -0.235075 -0.220540 -0.117440 -0.098876 -0.064018 -0.060625 -0.056574 -0.026072 -0.008267 0.036396 0.044581 0.050091 0.057273 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1.375926 1.444716 1.468974 1.666048 1.668797 1.734227 6.873695 22.245273 22.283688 22.456146 22.477773 22.530877 22.545781 22.548086 22.565300 22.573161 22.640150 22.650171 22.656556 22.704534 22.748430 22.756416 41.496947 41.531719 41.532260 29.114791 29.116552 29.116778 15.956679 15.955989 15.957213 15.956317 15.953681 15.953461 15.954560 15.956158 15.954526 15.953780 15.954472 15.954555 15.953772 15.955742 15.955778 2.510827 2.626621 2.794835 1.556521 1.523348 0.931935 1.629996 1.591002 1.664025 1.622918 1.427022 1.692607 1.516139 1.593852 1.518391 1.650717 1.379734 1.228204 1.485344 1.572265 1.535031 1.008060 1.494528 1.604444 1.373580 1.766226 1.391205 1.296645 1.198452 1.706907 1.863716 1.146102 1.300332 1.356627 1.704005 1.438509 1.691825 1.486384 1.673671 1.850461 1.208471 1.281429 2.457868 1.181728 0.847165 0.762178 1.524043 2.364217 1.792224 1.883904 1.398468 1.395027 1.352761 1.771278 1.960208 1.104783 1.928079 0.259999 0.253893 1.319019 1.776814 1.874090 1.401779 1.117456 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5.358135 3.201167 57.408362 57.408158 57.407438 57.411776 57.405719 57.403240 57.406472 57.401322 57.389760 57.390053 57.388928 57.396649 57.398293 57.380887 57.381335 105.848610 105.840214 105.844129 8.034098334203D+02 PT2416S Wed Dec 6 03:07:19 2017 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 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 0.043697 -0.303417 -0.150555 -0.201395 0.306023 0.387504 -0.343974 -0.330287 -0.329554 -0.417995 0.213172 0.200769 0.158634 -0.340008 -0.322413 -0.224024 -0.220594 -0.842178 -0.221505 0.241278 0.278139 0.307844 0.263334 0.267218 0.270450 0.240344 0.238881 0.292648 0.298608 0.239358 0.00000 -10.00137 -9.96539 -9.94637 -9.94042 -9.94012 -9.93451 -9.93353 -9.93323 -9.93240 -9.93209 -9.93102 -9.93063 -9.93031 -1.03624 -0.96741 -0.96561 -0.81028 -0.80237 -0.76062 -0.73404 -0.71084 -0.70572 -0.69985 -0.66515 -0.62716 -0.58511 -0.58143 -0.56715 -0.53852 -0.51660 -0.50259 -0.46261 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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|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 -18.83952 -18.78454 -18.76996 -10.05669 -10.00942 -10.00137 -9.96539 -9.94637 -9.94042 -9.94012 -9.93451 -9.93353 -9.93323 -9.93240 -9.93209 -9.93102 -9.93063 -9.93031 -1.03624 -0.96741 -0.96561 -0.81028 -0.80237 -0.76062 -0.73404 -0.71084 -0.70572 -0.69985 -0.66515 -0.62716 -0.58511 -0.58143 -0.56715 -0.53852 -0.51660 -0.50259 -0.46261 -0.45571 -0.45208 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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 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 1.21434 0.77258 0.90420 1.36901 1.37063 0.16639 0.54490 0.55972 0.02073 0.02523 0.02435 1.13231 0.85936 0.94385 0.89817 1.01013 1.19295 1.23997 0.20732 0.35152 0.47217 1.13256 0.85910 0.98026 0.86886 1.29902 1.11156 0.94761 0.38958 0.25012 0.34569 1.13252 0.85915 0.97552 0.86129 1.29545 1.06658 1.01672 0.41562 0.23156 0.37810 1.17436 0.81391 0.75244 0.47012 0.89176 0.91915 0.79677 -0.08232 -0.27430 0.23466 1.17449 0.81398 0.77802 0.32013 0.73439 0.97304 0.80947 -0.07103 -0.11832 0.19980 1.17439 0.81394 0.75076 0.59587 0.92747 0.93494 0.74476 0.05802 0.08763 0.24482 1.17440 0.81401 0.75665 0.55529 0.92475 0.95198 0.72687 0.06867 0.13935 0.20967 1.17434 0.81404 0.75096 0.55123 0.91994 0.94378 0.76723 0.00832 0.15486 0.23809 1.17435 0.81404 0.74982 0.57163 0.93303 0.92143 0.77296 0.08364 0.14373 0.24098 1.17434 0.81391 0.75352 0.47017 0.88116 0.92918 0.80379 -0.07132 -0.21235 0.23948 1.17462 0.81381 0.79188 0.32278 0.91485 0.87048 0.67675 0.02698 0.04102 0.16709 1.17464 0.81381 0.80626 0.25017 0.88790 0.81581 0.73512 0.08352 0.10452 0.16679 1.17441 0.81402 0.75631 0.55929 0.91918 0.95270 0.73044 0.02776 0.17399 0.21821 1.17441 0.81399 0.75622 0.56465 0.94427 0.92541 0.73184 0.08302 0.11016 0.22161 1.17441 0.81415 0.75611 0.52643 0.92996 0.92564 0.75130 0.06222 0.03880 0.24086 1.17441 0.81414 0.75619 0.52095 0.91243 0.94153 0.75205 -0.03747 0.13769 0.24258 1.17438 0.81408 0.71871 0.89527 0.72909 0.92611 0.96469 0.13470 0.19672 0.25817 1.17445 0.81414 0.76087 0.52820 0.94414 0.91526 0.73073 0.13684 -0.01991 0.23390 0.51689 0.24321 0.50849 0.20781 0.50494 0.18623 0.51092 0.22929 0.51037 0.21969 0.51233 0.22103 0.51478 0.24743 0.51482 0.24956 0.50470 0.20123 0.50477 0.20115 0.51483 0.24812 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 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 0.027919 -0.307745 -0.184357 -0.232520 0.303428 0.386025 -0.332590 -0.321654 -0.322797 -0.405606 0.218129 0.199737 0.161458 -0.326305 -0.325594 -0.219886 -0.214497 -0.811900 -0.218630 0.239899 0.283695 0.308825 0.259790 0.269935 0.266639 0.237790 0.235625 0.294069 0.294073 0.237045 0.00000 2.56666978e+00 3.02388052e-01 -2.53771353e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5238 0.7686 -0.0065 6.5689 -130.3743 -114.6653 -122.7046 -16.6071 -0.1881 0.8602 -7.7929 7.9161 -0.1232 -16.6071 -0.1881 0.8602 652.3024 -41.1266 -42.0478 100.1586 57.9892 -16.7820 55.6416 -6.9091 -14.8129 -0.3846 -14558.1729 -933.5535 -157.9669 -298.3329 149.8365 -56.0439 -23.3700 114.1230 -27.7223 -2461.9293 -2467.9600 -197.1436 9.0827 38.5082 -3.3079 0 -816.220388 4.191E-9 1.984E-5 -5.7938224,5.8854305,-0.0916081,-12.3469513,-0.1398782,0.6395134 C01 [X(C15H11Br1O3)] 2.5666698 0.3023881 -0.0025377 @ -0.000006252 -0.000010876 -0.000000616 -0.000060066 -0.000052300 -0.000041848 -0.000017700 -0.000034717 0.000006534 -0.000026891 0.000039168 -0.000001642 0.000007259 -0.000013992 0.000001387 0.000014782 -0.000009816 0.000024660 0.000003408 -0.000001128 0.000002464 -0.000014199 0.000001335 0.000005697 -0.000014850 0.000000092 -0.000019144 0.000009526 0.000018879 0.000016069 -0.000028850 -0.000003369 0.000000572 0.000022714 0.000024693 -0.000019986 0.000105280 0.000011592 0.000012564 0.000012018 0.000012223 -0.000005353 0.000005281 -0.000000714 0.000011246 -0.000007890 -0.000003549 -0.000000316 0.000002766 0.000014803 0.000005795 0.000019039 0.000041431 0.000020355 -0.000005715 0.000007258 0.000003459 0.000007976 -0.000006594 -0.000014741 0.000006731 -0.000001881 0.000007987 -0.000005894 -0.000002139 -0.000002825 0.000000820 -0.000002255 0.000005455 -0.000003804 0.000001237 -0.000006914 0.000002903 0.000005451 0.000005593 -0.000003339 0.000006004 -0.000005126 0.000001963 0.000006225 0.000010765 -0.000022634 -0.000019552 -0.000008501 -0.000002120 -0.000034010 -0.000019439 -0.000002263 0.000006499 0.000005851 308.0626999999998 AuxInfo=1/0/N:19,16,17,14,15,7,8,9,10,18,5,11,6,12,13,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:30BrOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s2;s5;s5;s6s7;s6s8;;s3s5;s2s4s11;s11;s11;s14;s15;s1s12;s16s17;s7;s8;s9;s10;s14;s15;s16;s17;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000220305 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H11BrO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.0626999999998 0 1 AuxInfo=1/0/N:19,16,17,14,15,7,8,9,10,18,5,11,6,12,13,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:30BrOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s2;s5;s5;s6s7;s6s8;;s3s5;s2s4s11;s11;s11;s14;s15;s1s12;s16s17;s7;s8;s9;s10;s14;s15;s16;s17;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3037.inp" -scrdir="/scratch/" chk=000220305-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 000220305 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 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 78.9183361 15.9949146 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 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| 0.000122 0.000026 0.042431 0.012778 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.512887e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1199.6666682699 213 495 213 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 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 0 308.0626999999998 AuxInfo=1/0/N:19,16,17,14,15,7,8,9,10,18,5,11,6,12,13,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:30BrOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s2;s5;s5;s6s7;s6s8;;s3s5;s2s4s11;s11;s11;s14;s15;s1s12;s16s17;s7;s8;s9;s10;s14;s15;s16;s17;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.563230 0.000000 3.106875 6.420991 0.000000 9.172514 2.358800 7.716977 0.000000 4.370492 4.240896 2.410101 5.315747 0.000000 7.145936 1.418009 5.071204 2.938512 2.829423 0.000000 4.963817 3.772965 3.709243 4.246862 1.420211 2.429227 0.000000 5.469366 3.670775 2.827107 5.327231 1.423856 2.437259 2.445731 0.000000 6.373876 2.525241 4.880450 2.877184 2.470478 1.417066 1.410177 2.841153 0.000000 6.766546 2.365414 4.228414 4.325248 2.454867 1.417339 2.819055 1.401418 2.466894 0.000000 10.831984 2.391188 8.809220 2.437743 6.582260 3.759718 5.909577 6.057703 4.523262 4.719498 0.000000 2.967581 5.739006 1.259060 6.742827 1.502273 4.330594 2.575504 2.506033 3.867024 3.805869 8.084516 0.000000 9.424118 1.420971 7.578898 1.251064 5.264140 2.521157 4.472294 4.941189 3.069813 3.725287 1.487349 6.757662 0.000000 11.877774 3.700286 10.051304 2.879531 7.749323 4.980967 6.914444 7.360037 5.504279 6.062741 1.420987 9.242715 2.485294 0.000000 11.287467 2.757302 8.955129 3.713592 6.930198 4.155239 6.528126 6.130196 5.236432 4.729708 1.420334 8.408081 2.551678 2.459622 0.000000 13.212265 4.841917 11.259580 4.287466 9.014319 6.202349 8.257018 8.504992 6.849899 7.154069 2.450930 10.515306 3.788197 1.408653 2.834372 0.000000 12.686576 4.167496 10.296357 4.884993 8.323197 5.562968 7.937729 7.469628 6.637478 6.069200 2.448562 9.792521 3.831276 2.829393 1.410197 2.452851 0.000000 1.998824 6.639725 2.455081 7.174064 2.580557 5.230919 2.972699 3.880555 4.382405 5.035378 8.865669 1.537316 7.442254 9.886333 9.386048 11.228815 10.792952 0.000000 13.585099 5.029297 11.371653 5.116580 9.268419 6.446444 8.706836 8.554298 7.336553 7.158294 2.827627 10.763179 4.313883 2.446018 2.449528 1.415828 1.415386 11.640769 0.000000 4.574951 4.664746 4.077475 4.675427 2.192630 3.411518 1.095246 3.448043 2.149916 3.914097 6.625048 2.828115 5.146006 7.489200 7.386315 8.872402 8.786564 2.614315 9.450548 0.000000 5.459624 4.543963 2.464457 6.366323 2.167705 3.438794 3.429563 1.094487 3.935410 2.178877 6.890674 2.667266 5.885928 8.241437 6.787781 9.314093 8.060491 4.191278 9.236218 4.345222 0.000000 7.008020 2.809559 5.849269 2.195058 3.459867 2.182113 2.182039 3.930702 1.089575 3.453632 4.294344 4.754641 2.812137 5.034059 5.264575 6.430458 6.612225 5.014499 7.110795 2.481058 5.024984 0.000000 7.650906 2.525284 4.897076 4.795559 3.454892 2.168527 3.912531 2.181597 3.446310 1.093790 4.621655 4.686923 3.943655 6.031273 4.305515 6.959655 5.535895 6.016451 6.751955 5.007376 2.537644 4.341802 0.000000 11.708415 4.047095 10.142833 2.536075 7.770416 5.145402 6.773075 7.580346 5.384282 6.381050 2.171037 9.230264 2.656155 1.094947 3.442912 2.187124 3.924120 9.709836 3.447025 7.200480 8.540765 4.720670 6.527170 0.000000 10.643166 2.392153 8.146726 4.026566 6.274105 3.645559 6.074365 5.325947 4.905428 3.933652 2.176593 7.710070 2.776942 3.446102 1.092823 3.927135 2.181791 8.805364 3.444579 7.024965 5.880966 5.158588 3.354135 4.337289 0.000000 14.040210 5.820502 12.210869 4.947369 9.920881 7.140003 9.076555 9.491224 7.666856 8.162596 3.443387 11.415316 4.657670 2.173068 3.929364 1.094994 3.445183 12.045834 2.181215 9.611934 10.333796 7.137636 8.018698 2.522944 5.022129 0.000000 13.153889 4.807894 10.598030 5.848686 8.786450 6.136530 8.557973 7.795954 7.329399 6.419323 3.441155 10.213300 4.720793 3.924515 2.173443 3.444674 1.095127 11.318797 2.179818 9.472482 8.257594 7.427553 5.724301 5.019243 2.514037 4.349379 0.000000 2.535788 6.617269 3.169258 6.945151 2.873866 5.250574 2.939652 4.212745 4.277165 5.230414 8.749127 2.188039 7.307510 9.699196 9.354610 11.057760 10.758378 1.102821 11.539251 2.400063 4.651625 4.780792 6.246687 9.460629 8.841990 11.834099 11.335694 0.000000 2.536170 6.610893 3.171624 6.931405 2.869882 5.243788 2.935182 4.207480 4.271343 5.223833 8.742267 2.187963 7.298059 9.690680 9.351709 11.051300 10.756902 1.102716 11.535988 2.398055 4.647102 4.775098 6.239812 9.449283 8.840814 11.826630 11.336533 1.798324 0.000000 14.659299 6.097132 12.395199 6.190488 10.329312 7.515119 9.795298 9.570912 8.429163 8.170525 3.923295 11.819498 5.409449 3.438085 3.440818 2.180634 2.179948 12.722122 1.095668 10.545663 10.210443 8.204267 7.698541 4.354700 4.349770 2.512086 2.509557 12.624735 12.622470 0.000000 C15H11BrO3 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 0 308.0626999999998 AuxInfo=1/0/N:19,16,17,14,15,7,8,9,10,18,5,11,6,12,13,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1/rA:30BrOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;;;s2;s5;s5;s6s7;s6s8;;s3s5;s2s4s11;s11;s11;s14;s15;s1s12;s16s17;s7;s8;s9;s10;s14;s15;s16;s17;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4973038 0.0726527 0.0693219 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= 7697 LenP2D= 24928. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 213 RedAO= T EigKep= 6.38D-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= 202 202 202 202 202 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -815.901964991358 -815.745096837027 0.156868154330 -816.097606218530 -0.352509381503 -816.104574164409 -0.006967945879 -816.156338403359 -0.051764238950 -816.219245427946 -0.062907024587 -816.220027253972 -0.000781826026 -816.220351942366 -0.000324688394 -816.220410696438 -0.000058754072 -816.220414261226 -0.000003564788 -816.220414832203 -0.000000570977 -816.220414875588 -0.000000043385 -816.220414880090 -0.000000004501 -816.220414881005 -0.000000000916 -816.220414881139 -0.000000000134 -816.220414881123 0.000000000016 -816.220414881 16 8.034096920766e+02 -4.296804607499e+03 1.477507832271e+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=264635524. 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= 1.04D-14 1.08D-09 XBig12= 7.95D+02 1.96D+01. AX will form 92 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.04D-14 1.08D-09 XBig12= 2.29D+02 3.33D+00. 90 vectors produced by pass 2 Test12= 1.04D-14 1.08D-09 XBig12= 7.34D-01 1.86D-01. 90 vectors produced by pass 3 Test12= 1.04D-14 1.08D-09 XBig12= 4.87D-04 2.05D-03. 76 vectors produced by pass 4 Test12= 1.04D-14 1.08D-09 XBig12= 1.47D-07 3.62D-05. 19 vectors produced by pass 5 Test12= 1.04D-14 1.08D-09 XBig12= 1.50D-11 4.62D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.08D-09 XBig12= 2.47D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 459 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.023 7.828 175.581 -0.204 -0.049 71.773 582.392 30.514 413.809 -0.513 -0.083 106.755 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1845S Wed Dec 6 03:18:48 2017 -18.83952 -18.78455 -18.76996 -10.05669 -10.00942 -10.00137 -9.96539 -9.94637 -9.94043 -9.94012 -9.93451 -9.93354 -9.93323 -9.93240 -9.93210 -9.93102 -9.93064 -9.93032 -1.03624 -0.96741 -0.96562 -0.81028 -0.80237 -0.76062 -0.73404 -0.71084 -0.70572 -0.69985 -0.66515 -0.62716 -0.58511 -0.58143 -0.56715 -0.53852 -0.51660 -0.50259 -0.46261 -0.45571 -0.45208 -0.43526 -0.43018 -0.42680 -0.42210 -0.41189 -0.41089 -0.40095 -0.39767 -0.38186 -0.37814 -0.37044 -0.34998 -0.34662 -0.34096 -0.33719 -0.33532 -0.32741 -0.32019 -0.30853 -0.25610 -0.25516 -0.25122 -0.25109 -0.24392 -0.24209 -0.23508 -0.22054 -0.11744 -0.09888 -0.06402 -0.06063 -0.05657 -0.02607 -0.00827 0.03639 0.04458 0.05009 0.05727 0.08017 0.08431 0.09114 0.09427 0.11077 0.11253 0.11899 0.12029 0.13093 0.13549 0.14393 0.15072 0.15514 0.16068 0.16801 0.17660 0.19126 0.19232 0.20371 0.21426 0.22836 0.22856 0.24798 0.25214 0.25431 0.25904 0.26667 0.26968 0.27071 0.28658 0.29510 0.30829 0.30890 0.31212 0.31566 0.32478 0.33015 0.33634 0.34274 0.34931 0.34962 0.35224 0.35732 0.36571 0.37060 0.37213 0.38016 0.38522 0.38746 0.39570 0.40098 0.40161 0.40801 0.41842 0.42946 0.43561 0.44444 0.44617 0.44877 0.46363 0.46879 0.47279 0.47637 0.48658 0.49302 0.50809 0.51704 0.57252 0.57781 0.58606 0.60111 0.60261 0.60728 0.62004 0.63669 0.65440 0.66197 0.69150 0.70354 0.70982 0.73305 0.76338 0.77118 0.80351 0.80803 0.83817 0.85588 0.87093 0.88189 0.89969 0.91278 0.91792 0.93025 0.94797 0.96273 0.97583 1.01377 1.03002 1.03571 1.03751 1.05807 1.08932 1.09447 1.10209 1.16532 1.18953 1.21808 1.23098 1.26309 1.28706 1.31767 1.37592 1.44470 1.46897 1.66605 1.66879 1.73422 6.87369 22.24527 22.28369 22.45614 22.47777 22.53087 22.54578 22.54808 22.56530 22.57316 22.64015 22.65017 22.65655 22.70453 22.74843 22.75641 41.49694 41.53172 41.53226 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 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 0.027924 -0.307724 -0.184365 -0.232502 0.303397 0.385987 -0.332582 -0.321662 -0.322689 -0.405628 0.218098 0.199740 0.161403 -0.326329 -0.325569 -0.219888 -0.214504 -0.811921 -0.218623 0.239905 0.283708 0.308805 0.259792 0.269952 0.266645 0.237793 0.235634 0.294074 0.294079 0.237046 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 O C C C C C C C C C C C C C C C 0.027924 -0.307724 -0.184365 -0.232502 0.303397 0.385987 -0.092676 -0.037954 -0.013883 -0.145836 0.218098 0.199740 0.161403 -0.056377 -0.058924 0.017905 0.021130 -0.223767 0.018423 0.00000 -2.56390852e+00 -3.24926787e-01 1.47080770e-02 3.67022898e+02 7.82759834e+00 1.75580964e+02 -2.03814750e-01 -4.85991284e-02 7.17734468e+01 -1.2140 -0.0003 -0.0002 0.0004 6.3817 13.3873 19.7159 28.0194 40.0146 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 19.2807 28.0107 40.0091 51.7488 61.6141 74.5991 102.8671 119.1810 142.8934 174.0489 226.6533 232.1924 294.7348 312.1457 361.9376 402.6660 407.8031 423.8211 436.6660 478.3647 485.6870 564.5359 584.5489 614.3920 621.9094 661.0097 672.5165 684.4180 699.1869 730.9064 736.0849 778.0395 795.5880 823.7560 834.7844 851.2736 863.9865 900.9465 957.2256 979.7971 982.5100 990.3270 997.1449 998.3544 1000.5172 1011.6994 1012.4926 1034.4947 1087.8241 1117.4735 1134.0269 1152.5241 1176.3281 1184.1451 1196.6128 1208.8906 1235.5609 1268.2570 1304.0805 1316.7030 1375.7451 1392.1624 1408.8878 1419.0024 1439.5058 1477.3772 1487.5375 1564.2495 1585.2873 1603.6678 1611.1700 1617.6114 1633.4856 3033.4260 3109.0361 3134.2868 3145.9887 3146.4481 3156.1254 3158.4033 3170.0695 3175.4180 3184.4363 3213.2196 8.8918 4.2341 5.9738 8.0031 6.5747 3.0937 7.2454 6.9117 13.0425 5.4019 6.7266 9.6704 6.1836 7.6806 6.1495 2.8198 2.9530 9.0143 3.6844 7.1085 3.1623 2.2594 8.0135 6.4461 7.2442 6.4624 5.2076 6.8144 1.6275 3.6262 7.4658 8.4683 2.0903 7.0535 1.4159 1.3641 1.2460 1.9458 1.4175 4.9934 1.3408 6.2926 1.3815 1.3601 5.2914 1.3352 2.7390 2.1248 1.5796 1.3137 1.1182 2.2761 1.0565 1.1346 1.7933 1.5990 3.7848 2.1254 1.2813 1.3190 5.9632 9.8357 1.1166 3.7696 2.2575 2.2429 2.4718 7.6915 6.4509 7.7994 6.2607 7.3189 11.2721 1.0568 1.1065 1.0858 1.0907 1.0893 1.0884 1.0941 1.0986 1.0973 1.0969 1.0945 0.0019 0.0020 0.0056 0.0126 0.0147 0.0101 0.0452 0.0578 0.1569 0.0964 0.2036 0.3072 0.3165 0.4409 0.4746 0.2694 0.2893 0.9540 0.4139 0.9584 0.4395 0.4242 1.6133 1.4336 1.6508 1.6637 1.3877 1.8807 0.4688 1.1414 2.3833 3.0203 0.7795 2.8200 0.5813 0.5824 0.5480 0.9305 0.7653 2.8243 0.7626 3.6361 0.8093 0.7987 3.1208 0.8052 1.6544 1.3397 1.1013 0.9665 0.8473 1.7813 0.8614 0.9373 1.5129 1.3768 3.4042 2.0142 1.2838 1.3474 6.6498 11.2315 1.3059 4.4721 2.7562 2.8843 3.2225 11.0886 9.5518 11.8179 9.5753 11.2834 17.7209 5.7294 6.3018 6.2846 6.3602 6.3538 6.3880 6.4307 6.5047 6.5187 6.5538 6.6580 0.4223 2.4525 0.7701 0.7710 5.2859 3.9738 0.5978 0.0227 0.1448 0.1578 2.5438 1.9788 1.0904 4.4036 10.5669 0.0001 0.0887 1.3505 0.0874 1.5256 6.4730 10.6619 16.8285 1.3404 3.5216 94.5374 15.9582 4.0177 86.5835 0.6685 1.2041 6.5980 24.6016 8.3123 60.7690 37.0531 0.1012 2.9519 4.2345 244.0286 3.3428 8.9871 0.0082 0.3239 201.4631 0.2626 110.6076 98.4692 7.5558 20.3443 3.0594 703.3469 0.1790 69.3676 172.4986 157.3440 293.8178 72.5019 0.9128 0.6720 1.6376 3.8113 13.9921 65.6645 16.3266 8.4618 60.6768 103.7555 19.0589 155.5273 22.5549 25.2960 177.3407 26.9957 1.0023 0.1180 13.1708 8.3971 0.1145 14.2312 24.5327 5.6920 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