Gaussian 09 GINC-KIMIK2079 CBGUSER 000283098 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.0418999999998 0 1 AuxInfo=1/0/N:15,11,14,7,5,13,8,6,9,10,12,4,16,1,2,3/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:25BrOO1C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s5;s4s7;s4;s6;s8;s1s9;s10s12;s9;s11s14;s2s3s10;s5;s5;s7;s7;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23970.inp" -scrdir="/scratch/" chk=000283098.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283098 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 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 2 2 3 4 4 4 5 5 5 5 6 7 7 7 8 9 9 10 10 11 11 12 13 14 14 15 12 16 25 16 6 8 9 6 7 17 18 10 8 19 20 11 12 14 13 16 15 21 13 22 15 23 24 1.9055 1.3793 0.9958 1.213 1.431 1.432 1.4029 1.5027 1.5608 1.1081 1.108 1.379 1.5082 1.1051 1.1051 1.3704 1.4369 1.4272 1.4388 1.4683 1.4299 1.0861 1.3737 1.0979 1.3805 1.0901 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 6 6 8 6 6 6 7 7 17 4 4 5 5 5 5 8 8 19 4 4 7 4 4 12 6 6 13 8 8 15 1 1 9 10 10 12 9 9 15 11 11 14 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 25 8 9 9 7 17 18 17 18 18 5 10 10 8 19 20 19 20 20 7 11 11 12 14 14 13 16 16 15 21 21 9 13 13 12 22 22 15 23 23 14 24 24 3 10 10 112.0099 111.8403 124.4452 123.7145 105.6079 111.2476 111.263 111.9378 111.9535 104.9696 108.6102 118.5963 132.7936 105.622 111.0591 111.0683 111.3298 111.3449 106.5045 108.3196 118.8489 132.8315 114.9151 116.2194 128.8655 118.6383 120.515 120.8467 118.2693 122.3129 119.4178 118.9441 119.2731 121.7828 121.6224 117.0443 121.3333 120.0281 119.4182 120.5537 122.9198 117.5427 119.5376 118.8943 111.9841 129.1217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 8 8 9 9 6 6 9 9 6 6 8 8 7 7 17 17 18 18 6 6 6 17 17 17 18 18 18 4 4 5 5 5 5 19 19 20 20 4 4 7 7 4 4 14 14 4 4 12 12 6 6 16 16 6 6 13 13 8 8 21 21 1 1 9 9 9 9 23 23 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 6 6 6 6 8 8 8 8 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 13 13 13 13 15 15 15 15 3 10 5 10 5 10 7 11 7 11 12 14 12 14 4 10 4 10 4 10 8 19 20 8 19 20 8 19 20 13 16 13 16 4 11 4 11 4 11 15 21 15 21 1 13 1 13 15 23 15 23 12 22 12 22 2 3 2 3 14 24 14 24 10 22 10 22 11 24 11 24 -0.0029 179.9979 0.0171 -179.9813 -179.9877 0.0139 0.0103 -179.9945 -179.9849 0.0103 -0.0067 179.9964 179.9879 -0.0091 -0.036 179.9621 121.62 -58.3819 -121.7198 58.2783 0.041 -120.7819 120.8871 -121.168 118.0091 -0.3219 121.2777 0.4548 -117.8762 -0.0104 179.9901 179.9916 -0.0078 -0.0319 179.9737 120.6144 -59.38 -120.6978 59.3079 -0.0052 179.9954 179.9887 -0.0107 179.9955 -0.0034 -0.008 179.9931 0.0031 -179.9966 -179.9933 0.007 0.001 -179.9967 -179.9995 0.0027 -179.9848 0.0161 0.0157 -179.9834 -0.0004 -179.999 179.999 0.0005 -179.9926 0.005 0.0063 -179.9961 0.0015 -180.0 -179.9989 -0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 150 150 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 25 25 25 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= 6441 NPrTT= 32988 LenC2= 6051 LenP2D= 20922. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 2.07D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00496 0.01185 0.01338 0.01407 0.01428 0.01562 0.01720 0.01753 0.01816 0.01913 0.01943 0.01965 0.01976 0.02050 0.02063 0.02115 0.02158 0.02237 0.03788 0.03940 0.05537 0.05855 0.08335 0.08348 0.08530 0.10671 0.14018 0.16000 0.16001 0.16009 0.16377 0.17918 0.22136 0.22360 0.22746 0.23833 0.23870 0.24832 0.24978 0.25000 0.25054 0.25322 0.26268 0.26804 0.30365 0.31932 0.32792 0.32808 0.33120 0.33128 0.33925 0.34549 0.34580 0.34801 0.35279 0.36693 0.38281 0.38415 0.39042 0.40233 0.40497 0.43586 0.47198 0.47984 0.48593 0.49480 0.49773 0.49886 0.88357 RFO step: Lambda=-1.69106806D-06. 1 2 0.00077699 0.00000063 0.00000046 0.00000020 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 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 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 3.71632 2.65804 1.87919 2.37827 2.68893 2.69633 2.70795 2.87586 2.97407 2.08757 2.08754 2.65721 2.88351 2.08989 2.08988 2.63930 2.71930 2.70266 2.72912 2.79524 2.71210 2.07000 2.63150 2.06392 2.65531 2.06768 2.07114 1.89274 1.95376 2.17639 2.15303 1.83068 1.93678 1.93710 1.96280 1.96277 1.83637 1.90687 2.06526 2.31106 1.83392 1.94312 1.94313 1.94224 1.94260 1.86069 1.89955 2.07491 2.30872 2.00231 2.03668 2.24420 2.07507 2.10037 2.10774 2.07087 2.12292 2.08940 2.08696 2.06665 2.12957 2.11776 2.05922 2.10620 2.09185 2.08959 2.10175 2.13903 2.06979 2.07436 2.11640 1.96806 2.19872 -0.00029 -3.14110 0.00006 3.14143 -3.14136 0.00001 0.00012 3.14153 3.14155 -0.00023 0.00010 -3.14148 -3.14130 0.00029 -0.00021 -3.14154 2.12361 -1.01772 -2.12417 1.01769 0.00027 -2.10425 2.10524 -2.10644 2.07223 -0.00147 2.10734 0.00282 -2.07087 -0.00010 -3.14135 3.14121 -0.00004 -0.00024 3.14156 2.10486 -1.03652 -2.10556 1.03625 -0.00002 -3.14153 3.14135 -0.00017 -3.14159 -0.00013 -0.00001 3.14146 -0.00012 3.14146 3.14147 -0.00013 0.00007 -3.14146 3.14132 -0.00021 3.14100 0.00024 -0.00024 -3.14100 0.00018 -3.14148 -3.14149 0.00004 3.14151 -0.00014 0.00005 3.14158 -0.00011 3.14155 3.14149 -0.00003 0.00004 -0.00009 0.00007 -0.00018 0.00021 0.00019 0.00004 -0.00009 0.00005 0.00002 0.00002 -0.00018 -0.00011 -0.00002 -0.00002 -0.00009 0.00010 0.00008 0.00031 -0.00002 0.00001 -0.00007 0.00004 -0.00009 -0.00008 0.00000 0.00001 0.00033 0.00003 -0.00001 -0.00002 0.00009 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 -0.00010 0.00016 -0.00006 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00006 0.00006 0.00000 -0.00006 -0.00011 0.00017 -0.00021 0.00004 0.00017 -0.00005 -0.00002 0.00007 -0.00005 0.00007 -0.00001 0.00012 -0.00004 -0.00009 0.00010 0.00001 -0.00011 0.00002 0.00004 -0.00006 -0.00036 0.00032 0.00003 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 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 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 -0.00012 0.00010 -0.00005 -0.00027 0.00017 0.00014 -0.00021 -0.00008 0.00001 0.00002 0.00001 -0.00002 -0.00006 0.00002 0.00002 -0.00002 0.00020 0.00018 0.00011 0.00043 0.00018 0.00003 -0.00003 -0.00002 -0.00009 0.00002 0.00002 0.00053 -0.00002 -0.00005 0.00007 0.00006 0.00003 0.00004 0.00000 0.00000 -0.00013 -0.00005 0.00002 0.00003 0.00003 0.00004 0.00004 0.00000 0.00000 -0.00011 -0.00003 -0.00006 0.00009 0.00017 0.00001 -0.00017 -0.00006 -0.00004 0.00010 0.00002 0.00014 -0.00016 -0.00003 0.00023 -0.00020 0.00013 -0.00020 0.00007 -0.00001 -0.00006 0.00007 -0.00002 -0.00014 0.00016 0.00019 -0.00007 -0.00012 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00004 -0.00007 -0.00007 0.00001 -0.00003 0.00006 -0.00007 -0.00011 -0.00002 0.00010 0.00006 0.00015 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00006 0.00006 -0.00008 -0.00008 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 0.00003 -0.00002 0.00003 -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 0.00048 -0.00034 0.00017 0.00018 0.00033 0.00034 0.00042 -0.00018 0.00005 0.00003 0.00004 -0.00036 -0.00025 -0.00008 -0.00007 -0.00016 0.00001 -0.00004 0.00060 -0.00070 -0.00024 -0.00022 0.00012 -0.00023 -0.00007 -0.00002 0.00001 0.00118 0.00014 -0.00001 -0.00013 0.00022 0.00012 0.00007 -0.00013 -0.00017 -0.00011 -0.00028 0.00058 -0.00030 0.00008 -0.00005 -0.00008 0.00005 0.00000 0.00000 -0.00016 0.00032 -0.00016 -0.00039 -0.00043 0.00083 -0.00072 0.00022 0.00050 -0.00025 -0.00035 0.00060 -0.00014 -0.00004 0.00019 0.00036 0.00014 -0.00050 0.00042 0.00023 -0.00066 0.00007 0.00045 -0.00052 -0.00146 0.00118 0.00027 0.00122 -0.00137 -0.00001 -0.00002 -0.00005 -0.00005 -0.00006 -0.00003 -0.00002 0.00001 0.00003 0.00003 -0.00001 0.00000 0.00007 0.00008 0.00012 0.00013 0.00011 0.00011 -0.00010 -0.00019 -0.00010 -0.00032 -0.00040 -0.00031 0.00003 -0.00006 0.00003 0.00006 0.00004 0.00005 0.00004 0.00010 0.00006 0.00011 0.00008 0.00015 0.00012 -0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00000 -0.00003 0.00002 0.00132 -0.00141 0.00130 -0.00143 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00036 -0.00023 0.00012 -0.00009 0.00050 0.00048 0.00020 -0.00026 0.00006 0.00005 0.00006 -0.00038 -0.00031 -0.00006 -0.00006 -0.00017 0.00021 0.00014 0.00071 -0.00027 -0.00005 -0.00020 0.00009 -0.00025 -0.00016 0.00000 0.00002 0.00171 0.00013 -0.00006 -0.00007 0.00028 0.00015 0.00011 -0.00013 -0.00017 -0.00024 -0.00033 0.00060 -0.00027 0.00011 -0.00001 -0.00004 0.00005 0.00000 -0.00011 -0.00019 0.00026 -0.00007 -0.00023 -0.00043 0.00065 -0.00078 0.00018 0.00060 -0.00023 -0.00020 0.00043 -0.00017 0.00019 -0.00002 0.00049 -0.00006 -0.00043 0.00041 0.00018 -0.00059 0.00005 0.00031 -0.00036 -0.00127 0.00112 0.00015 0.00124 -0.00139 -0.00001 -0.00001 -0.00004 -0.00005 -0.00005 -0.00003 -0.00002 0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00006 0.00007 0.00016 0.00017 0.00003 0.00004 -0.00009 -0.00021 -0.00004 -0.00038 -0.00051 -0.00034 0.00013 0.00001 0.00017 0.00006 0.00004 0.00005 0.00004 0.00009 0.00006 0.00017 0.00014 0.00007 0.00004 -0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00005 0.00000 -0.00004 0.00002 0.00135 -0.00143 0.00133 -0.00145 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 3.71668 2.65781 1.87931 2.37818 2.68943 2.69681 2.70815 2.87561 2.97413 2.08762 2.08759 2.65683 2.88319 2.08983 2.08983 2.63913 2.71951 2.70280 2.72983 2.79497 2.71205 2.06980 2.63159 2.06367 2.65515 2.06768 2.07116 1.89445 1.95389 2.17633 2.15296 1.83096 1.93694 1.93721 1.96267 1.96260 1.83614 1.90654 2.06585 2.31079 1.83403 1.94311 1.94309 1.94229 1.94260 1.86058 1.89936 2.07517 2.30865 2.00209 2.03625 2.24485 2.07429 2.10055 2.10834 2.07064 2.12272 2.08983 2.08679 2.06685 2.12955 2.11825 2.05916 2.10577 2.09226 2.08976 2.10116 2.13909 2.07010 2.07400 2.11513 1.96917 2.19888 0.00094 3.14069 0.00006 3.14142 -3.14140 -0.00004 0.00007 3.14151 3.14153 -0.00022 0.00013 -3.14145 -3.14132 0.00029 -0.00015 -3.14147 2.12377 -1.01755 -2.12413 1.01773 0.00018 -2.10446 2.10519 -2.10682 2.07172 -0.00181 2.10747 0.00283 -2.07070 -0.00004 -3.14130 3.14126 0.00000 -0.00015 -3.14157 2.10503 -1.03638 -2.10548 1.03629 -0.00002 -3.14154 3.14138 -0.00014 3.14157 -0.00015 -0.00003 3.14143 -0.00012 3.14146 3.14148 -0.00012 0.00002 -3.14146 3.14129 -0.00019 -3.14083 -0.00119 0.00109 3.14074 0.00018 -3.14147 -3.14148 0.00005 3.14155 -0.00016 0.00008 3.14155 -0.00011 3.14155 3.14150 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000356 0.000080 0.003485 0.000777 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.647353e-06 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 1 2 2 3 4 4 4 5 5 5 5 6 7 7 7 8 9 9 10 10 11 11 12 13 14 14 15 12 16 25 16 6 8 9 6 7 17 18 10 8 19 20 11 12 14 13 16 15 21 13 22 15 23 24 1.9666 1.4066 0.9944 1.2585 1.4229 1.4268 1.433 1.5218 1.5738 1.1047 1.1047 1.4061 1.5259 1.1059 1.1059 1.3967 1.439 1.4302 1.4442 1.4792 1.4352 1.0954 1.3925 1.0922 1.4051 1.0942 1.096 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 16 6 6 8 6 6 6 7 7 17 4 4 5 5 5 5 8 8 19 4 4 7 4 4 12 6 6 13 8 8 15 1 1 9 10 10 12 9 9 15 11 11 14 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 25 8 9 9 7 17 18 17 18 18 5 10 10 8 19 20 19 20 20 7 11 11 12 14 14 13 16 16 15 21 21 9 13 13 12 22 22 15 23 23 14 24 24 3 10 10 108.4459 111.9423 124.6981 123.3596 104.8903 110.9695 110.9878 112.4602 112.4584 105.2165 109.2556 118.3306 132.4138 105.0757 111.3327 111.3331 111.2819 111.3031 106.6094 108.8361 118.8837 132.2802 114.7241 116.6929 128.583 118.893 120.3423 120.7647 118.6521 121.6342 119.7137 119.5739 118.4106 122.0156 121.3386 117.9848 120.6766 119.854 119.7244 120.4215 122.5577 118.5905 118.8518 121.2609 112.7614 125.9777 -DE/DX = 0.0003|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-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 25 25 8 8 9 9 6 6 9 9 6 6 8 8 7 7 17 17 18 18 6 6 6 17 17 17 18 18 18 4 4 5 5 5 5 19 19 20 20 4 4 7 7 4 4 14 14 4 4 12 12 6 6 16 16 6 6 13 13 8 8 21 21 1 1 9 9 9 9 23 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 16 16 6 6 6 6 8 8 8 8 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 15 15 15 15 13 13 13 13 15 15 15 3 10 5 10 5 10 7 11 7 11 12 14 12 14 4 10 4 10 4 10 8 19 20 8 19 20 8 19 20 13 16 13 16 4 11 4 11 4 11 15 21 15 21 1 13 1 13 15 23 15 23 12 22 12 22 2 3 2 3 14 24 14 24 10 22 10 22 11 24 11 -0.0168 180.0283 0.0036 179.991 -179.9867 0.0006 0.0068 179.9965 179.9973 -0.0129 0.0059 -179.9938 -179.9834 0.0169 -0.012 -179.9969 121.6738 -58.3111 -121.7057 58.3094 0.0154 -120.5647 120.6211 -120.69 118.7299 -0.0843 120.7419 0.1619 -118.6523 -0.0057 -179.986 179.9781 -0.0023 -0.0138 -180.0017 120.5997 -59.3881 -120.6394 59.3727 -0.0009 -179.9965 179.9859 -0.0097 180.0 -0.0074 -0.0003 179.9923 -0.0071 179.9925 179.9932 -0.0072 0.0043 -179.9923 179.9845 -0.0121 -180.0339 0.0138 -0.0138 180.0338 0.0104 -179.9933 -179.994 0.0024 179.9953 -0.0082 0.0027 179.9991 -0.0061 179.9976 179.9943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.0418999999998 AuxInfo=1/0/N:15,11,14,7,5,13,8,6,9,10,12,4,16,1,2,3/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:25BrOO1C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s5;s4s7;s4;s6;s8;s1s9;s10s12;s9;s11s14;s2s3s10;s5;s5;s7;s7;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.269942 0.000000 6.525360 2.234065 0.000000 4.164824 4.773398 4.368562 0.000000 6.200094 4.509695 3.017439 2.382916 0.000000 4.725399 3.646178 2.944242 1.430957 1.502727 0.000000 6.548541 5.935897 4.577809 2.383870 1.560810 2.440580 0.000000 5.388328 5.993772 5.166438 1.431997 2.445094 2.371263 1.508165 0.000000 2.888957 5.023798 5.212035 1.402872 3.738115 2.507307 3.736401 2.499756 0.000000 4.207098 2.361101 2.423834 2.416223 2.641082 1.378972 3.808235 3.651757 2.884973 0.000000 5.600439 7.177666 6.513500 2.412935 3.804077 3.645152 2.638684 1.370380 2.872073 4.816631 0.000000 1.905515 4.096073 4.867971 2.394019 4.296511 2.820287 4.744240 3.752203 1.436948 2.455606 4.299376 0.000000 2.842196 2.722738 3.683192 2.753476 3.891056 2.423549 4.772999 4.179182 2.455884 1.438810 5.061278 1.373735 0.000000 3.301875 6.440314 6.588989 2.402920 4.753428 3.759655 4.310194 2.829657 1.427178 4.304707 2.469071 2.583672 3.812233 0.000000 4.682303 7.340922 7.105687 2.738568 4.757003 4.162710 3.877908 2.403921 2.432010 5.050184 1.429942 3.804421 4.879558 1.380538 0.000000 5.359617 1.379350 1.213041 3.774909 3.149587 2.472570 4.617518 4.841627 4.353155 1.468289 6.108544 3.792889 2.528335 5.772612 6.475167 0.000000 6.760396 4.527628 2.816570 3.154102 1.108081 2.166316 2.226266 3.221828 4.443154 3.011097 4.532946 4.878772 4.328149 5.485428 5.499944 3.185898 0.000000 6.761053 4.526510 2.815049 3.154858 1.108018 2.166460 2.226416 3.222682 4.443990 3.010774 4.534021 4.879300 4.328203 5.486499 5.501113 3.184801 1.757791 0.000000 7.236483 6.563233 5.089434 3.147019 2.212914 3.204083 1.105108 2.169860 4.433832 4.522213 3.015212 5.466490 5.502479 4.890704 4.319288 5.236867 2.956601 2.372164 0.000000 7.237494 6.564566 5.090267 3.147680 2.212991 3.204863 1.105055 2.170008 4.434602 4.523286 3.015051 5.467510 5.503637 4.891231 4.319444 5.237967 2.372046 2.956046 1.770954 0.000000 6.649404 8.133632 7.281615 3.420203 4.395869 4.526722 2.982190 2.156072 3.957206 5.778788 1.086073 5.385447 6.120778 3.434328 2.179426 6.997696 5.058460 5.059525 3.114148 3.113523 0.000000 2.966213 2.315145 3.918042 3.850992 4.793975 3.397362 5.806403 5.274945 3.458370 2.170703 6.147780 2.158943 1.097873 4.733843 5.889407 2.705661 5.124543 5.124400 6.518909 6.520158 7.212397 0.000000 2.887629 6.942984 7.374878 3.397740 5.776535 4.670233 5.398862 3.919555 2.180272 4.999524 3.453951 2.869302 4.227557 1.090130 2.150432 6.454222 6.486557 6.487649 5.965457 5.966034 4.324926 4.984505 0.000000 5.297597 8.398897 8.197124 3.830680 5.789651 5.253554 4.783042 3.377763 3.422228 6.128674 2.163789 4.713725 5.876786 2.141369 1.092194 7.561407 6.516695 6.517936 5.121966 5.121975 2.468536 6.847309 2.473173 0.000000 6.223361 0.995760 2.342781 5.654567 5.081313 4.431171 6.583725 6.801784 5.994039 3.243447 8.035941 5.091820 3.718409 7.415714 8.277165 1.980815 4.971897 4.970522 7.161886 7.163202 8.955653 3.257325 7.936437 9.344936 0.000000 0.4845683 0.3659968 0.2090502 -9.93375 -9.93243 -9.92532 -9.92308 -9.92004 -9.91922 -9.91411 -9.91376 -9.91356 -9.91152 -1.03424 -0.94504 -0.83636 -0.79001 -0.77165 -0.74246 -0.70503 -0.67882 -0.65873 -0.63008 -0.58644 -0.56990 -0.54714 -0.52606 -0.49147 -0.46815 -0.44904 -0.43159 -0.43152 -0.41361 -0.40976 -0.39701 -0.39282 -0.38652 -0.36911 -0.36480 -0.34504 -0.34200 -0.32943 -0.32453 -0.31580 -0.30821 -0.30781 -0.28324 -0.27740 -0.25784 -0.24480 -0.24044 -0.23518 -0.20117 -0.09236 -0.06995 -0.03217 -0.02377 -0.00973 0.03692 0.04644 0.05033 0.05705 0.06619 0.08420 0.09278 0.10626 0.11648 0.12566 0.13490 0.15297 0.15922 0.16778 0.17073 0.17725 0.18808 0.19725 0.20151 0.21198 0.22272 0.22617 0.24431 0.25322 0.25429 0.26200 0.26844 0.27734 0.28366 0.29703 0.30421 0.31221 0.31244 0.32009 0.34415 0.34546 0.35249 0.35769 0.36711 0.37347 0.37461 0.38185 0.38946 0.39129 0.40215 0.40500 0.41829 0.43928 0.44665 0.44698 0.45390 0.45478 0.46131 0.46872 0.48856 0.49006 0.49285 0.53306 0.53820 0.54714 0.55577 0.57489 0.58520 0.61338 0.62181 0.63142 0.64015 0.65195 0.66135 0.68733 0.72391 0.73803 0.77364 0.78707 0.79751 0.80035 0.83968 0.84440 0.87336 0.93235 0.93470 0.94179 0.96046 0.97715 0.98259 1.00716 1.05065 1.05296 1.07483 1.13035 1.13561 1.14583 1.17376 1.18055 1.18450 1.20422 1.23734 1.26947 1.39771 1.44148 1.52024 1.62891 1.73929 8.27774 22.24795 22.47801 22.51470 22.55715 22.59381 22.60726 22.61948 22.67030 22.70137 22.70254 22.75520 22.79125 22.83636 41.47153 41.55759 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 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21230 0.79397 1.35548 0.96210 1.35599 0.50955 0.18734 0.54752 0.02696 0.00771 0.02025 1.13229 0.85946 0.94694 0.88153 1.01193 1.18857 1.26958 0.23458 0.40322 0.52109 1.13243 0.85923 0.97021 0.84232 1.26366 1.12177 1.02834 0.39134 0.24500 0.37178 1.17430 0.81358 0.75236 0.49184 0.92219 0.92983 0.78600 0.13598 -0.01094 0.23178 1.17423 0.81417 0.72286 0.64504 0.88659 0.86139 0.93875 0.10490 0.11103 0.26215 1.17439 0.81359 0.76168 0.39923 0.93342 0.92482 0.72913 0.02868 -0.09426 0.17895 1.17423 0.81417 0.72099 0.65935 0.85219 0.90110 0.93326 0.11413 0.14230 0.24341 1.17439 0.81373 0.76300 0.36152 0.94553 0.90030 0.74802 -0.11060 -0.14193 0.19680 1.17431 0.81376 0.75831 0.38824 0.93220 0.91655 0.78228 -0.16245 -0.48741 0.17872 1.17423 0.81386 0.74626 0.46903 0.89517 0.92538 0.83476 -0.01237 -0.20837 0.23521 1.17432 0.81405 0.74754 0.56683 0.94159 0.92496 0.77682 0.09899 0.15906 0.23878 1.17441 0.81382 0.73414 0.76633 0.94989 0.77925 0.84002 0.21409 -0.09326 0.29269 1.17435 0.81391 0.75137 0.55002 0.94139 0.92673 0.75753 0.06315 0.15028 0.20344 1.17433 0.81399 0.75174 0.53722 0.90737 0.95609 0.77079 0.05603 0.21067 0.24177 1.17441 0.81410 0.75873 0.50732 0.94951 0.91727 0.74338 0.15133 -0.04569 0.24105 1.17453 0.81374 0.80514 0.19812 0.91440 0.82933 0.74451 0.14705 0.10804 0.17089 0.50673 0.23696 0.50675 0.23689 0.51050 0.24871 0.51052 0.24869 0.51941 0.22677 0.50543 0.20592 0.51391 0.22794 0.51761 0.25361 0.46934 0.14505 1.2470 -1.7730 -0.0078 2.1677 -88.0929 -100.2134 -103.2143 -7.5096 -0.1305 0.0345 9.0807 -3.0399 -6.0408 -7.5096 -0.1305 0.0345 -34.6435 -118.2754 -8.6932 17.3306 -3.5244 -2.8059 -15.1989 -39.4284 -3.2723 -0.9688 -2201.2335 -2427.4978 -129.1650 -191.1264 9.9799 -62.2597 3.7976 19.0036 4.0095 -899.9133 -507.8941 -441.7752 4.7168 7.4580 -12.5162 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.0418999999998 AuxInfo=1/0/N:15,11,14,7,5,13,8,6,9,10,12,4,16,1,2,3/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:25BrOO1C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s5;s4s7;s4;s6;s8;s1s9;s10s12;s9;s11s14;s2s3s10;s5;s5;s7;s7;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.349142 0.000000 6.622019 2.323704 0.000000 4.257456 4.829584 4.353319 0.000000 6.311211 4.574216 2.976018 2.401867 0.000000 4.813971 3.711615 2.935344 1.422921 1.521841 0.000000 6.659475 6.010076 4.549476 2.402093 1.573811 2.454345 0.000000 5.471886 6.049183 5.138742 1.426836 2.460575 2.361754 1.525886 0.000000 2.954922 5.086754 5.233436 1.432985 3.787868 2.529741 3.782268 2.517530 0.000000 4.273518 2.403405 2.441128 2.429183 2.679530 1.406136 3.848732 3.666312 2.906555 0.000000 5.680055 7.254272 6.513510 2.431398 3.844790 3.660499 2.673286 1.396658 2.889572 4.850912 0.000000 1.966593 4.154768 4.907962 2.418481 4.345729 2.848151 4.789439 3.767416 1.438992 2.473198 4.318925 0.000000 2.900438 2.762665 3.721591 2.779216 3.937229 2.454646 4.821128 4.200636 2.476793 1.444187 5.096751 1.392528 0.000000 3.354255 6.505280 6.610298 2.437237 4.807734 3.783741 4.362417 2.861334 1.430186 4.329932 2.490908 2.585170 3.834569 0.000000 4.759072 7.424420 7.125323 2.774042 4.809893 4.190473 3.922370 2.435701 2.453682 5.090975 1.435183 3.828228 4.921709 1.405131 0.000000 5.428848 1.406577 1.258526 3.794369 3.183497 2.503318 4.659416 4.863324 4.385630 1.479179 6.152882 3.822234 2.541466 5.808775 6.526339 0.000000 6.859118 4.578742 2.765277 3.165251 1.104694 2.177070 2.241796 3.236297 4.483612 3.037816 4.573339 4.917533 4.361826 5.532594 5.549270 3.210217 0.000000 6.859750 4.579270 2.765513 3.165624 1.104678 2.177287 2.241761 3.236629 4.484117 3.038089 4.573686 4.918111 4.362311 5.533066 5.549661 3.210425 1.755350 0.000000 7.344323 6.641431 5.065887 3.163020 2.228515 3.220051 1.105920 2.185492 4.475595 4.565294 3.043737 5.509554 5.551005 4.937951 4.356253 5.284215 2.977528 2.398146 0.000000 7.344752 6.641475 5.065800 3.163487 2.228518 3.220452 1.105918 2.185756 4.476064 4.565681 3.043989 5.509973 5.551400 4.938446 4.356689 5.284413 2.398190 2.977079 1.773507 0.000000 6.739723 8.213319 7.274641 3.440745 4.428467 4.541867 3.004157 2.180685 3.984364 5.816785 1.095396 5.414292 6.162947 3.469516 2.195019 7.043996 5.093576 5.093857 3.129672 3.129736 0.000000 2.991725 2.364407 3.988886 3.871237 4.842414 3.430675 5.853543 5.291433 3.467228 2.181468 6.175092 2.164228 1.092180 4.741497 5.919874 2.730560 5.163175 5.163679 6.567567 6.567923 7.247208 0.000000 2.927998 7.009742 7.407910 3.438110 5.836003 4.701344 5.455275 3.955296 2.189622 5.028483 3.478119 2.875442 4.253549 1.094168 2.174534 6.493759 6.538367 6.538858 6.016811 6.017334 4.363480 4.993544 0.000000 5.359180 8.482215 8.220750 3.870032 5.849839 5.285610 4.837424 3.420642 3.441295 6.170754 2.183216 4.732971 5.916665 2.159136 1.095998 7.614679 6.574527 6.574887 5.170280 5.170714 2.502644 6.873425 2.488096 0.000000 6.317966 0.994424 2.378009 5.673379 5.083887 4.450927 6.600093 6.812393 6.037604 3.253291 8.073550 5.146262 3.753747 7.462893 8.332649 1.962774 4.959378 4.959987 7.181521 7.181384 8.991449 3.326374 7.994519 9.402663 0.000000 0.4780473 0.3539242 0.2038782 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= 177 177 177 177 177 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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= 6441 NPrTT= 32988 LenC2= 6043 LenP2D= 20817. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 2.33D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 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= 177 177 177 177 177 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -663.535020630625 -663.547387217252 -0.012366586628 -663.706140160210 -0.158752942958 -663.081714443767 0.624425716443 -663.725079277329 -0.643364833562 -663.793522589344 -0.068443312015 -663.794349584638 -0.000826995294 -663.794429640099 -0.000080055461 -663.794457214347 -0.000027574248 -663.794459983642 -0.000002769295 -663.794460138079 -0.000000154437 -663.794460174823 -0.000000036744 -663.794460177253 -0.000000002429 -663.794460177514 -0.000000000261 -663.794460177557 -0.000000000044 -663.794460177575 -0.000000000018 -663.794460178 16 6.524096607665e+02 -3.526054075471e+03 1.217875022286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=132806886. IVT= 116871 IEndB= 116871 NGot= 402653184 MDV= 272762209 LenX= 272762209 LenY= 272729727 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.90626114e-01 -6.97559379e-01 -3.06924901e-03 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 35 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.004104343 0.021674518 -0.000194114 -0.012286293 0.029548160 -0.000016596 -0.016227999 -0.069791761 0.000685889 -0.008781417 -0.019194175 0.000227503 -0.008690876 -0.010968293 0.000237101 0.020865408 -0.007021084 -0.000272832 0.000866510 -0.009588621 0.000010306 -0.020906610 0.004112584 0.000294059 0.003482379 0.010866536 -0.000115598 -0.005214253 0.008340625 0.000015633 0.014864493 0.002885154 -0.000227271 0.009977348 -0.007926291 -0.000077747 -0.018698275 0.002241405 0.000252968 -0.007751038 0.016059820 0.000016550 0.014628797 -0.010386779 -0.000153938 0.012031597 0.044809043 -0.000460592 0.000216374 0.000689408 -0.001634005 0.000272270 0.000684446 0.001592501 0.000486466 -0.000790963 -0.000212702 0.000480808 -0.000810807 0.000234151 0.003829775 -0.004885265 -0.000028441 0.003746007 -0.001764599 -0.000042066 0.001369904 0.002535488 -0.000036229 0.002501725 0.001868200 -0.000046589 0.004832557 -0.003186749 -0.000047941 0.069791761 0.012754037 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -663.803546223650 -663.803577062416 -0.000030838767 -663.803559038007 0.000018024409 -663.803583801181 -0.000024763174 -663.803584879355 -0.000001078174 -663.803584914346 -0.000000034991 -663.803584927948 -0.000000013601 -663.803584928679 -0.000000000731 -663.803584928759 -0.000000000079 -663.803584928791 -0.000000000033 -663.803584928764 0.000000000027 -663.803584929 11 6.517244599087e+02 -3.505700833090e+03 1.208087333803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=132806886. IVT= 116871 IEndB= 116871 NGot= 402653184 MDV= 272762209 LenX= 272762209 LenY= 272729727 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= 16110 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.14892 0.00338 -0.00008 0.16006 0.08570 -0.11082 -0.18816 -0.11104 -0.00040 -0.01727 -0.38940 0.09485 0.61027 -0.41824 -0.05459 -0.00388 0.14581 -1.72467 -0.00305 -0.20032 0.39071 -0.39534 -0.17076 -0.00957 -0.00522 0.04848 0.98571 -0.00129 0.46601 -0.12299 -0.57563 0.17199 -0.18943 -0.00178 0.23878 0.03153 -0.03793 -0.28088 0.19895 0.01581 -0.03484 -0.16133 -0.33396 -0.09808 -0.02523 0.04032 0.06640 -0.00702 -0.02655 0.03869 0.02054 0.02722 -0.01840 -0.01354 0.00032 -0.01685 -0.02113 -0.01147 -0.00440 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21394 0.78753 1.35371 0.94911 1.35607 0.52155 0.19887 0.55629 0.02718 0.00777 0.02131 1.13236 0.85938 0.95223 0.89378 1.00894 1.16543 1.27105 0.23503 0.40227 0.52077 1.13253 0.85916 0.97414 0.86309 1.27234 1.07615 1.02621 0.41513 0.24754 0.38587 1.17431 0.81361 0.75206 0.49484 0.92456 0.92048 0.78555 0.10126 -0.02705 0.23350 1.17426 0.81417 0.72382 0.64895 0.88346 0.85076 0.94141 0.10391 0.11327 0.25954 1.17443 0.81361 0.76060 0.42870 0.92776 0.91692 0.72317 0.01819 -0.09298 0.17997 1.17426 0.81417 0.72059 0.66847 0.84649 0.89468 0.93285 0.11815 0.14361 0.23949 1.17442 0.81375 0.76136 0.39719 0.93669 0.89590 0.74212 -0.10446 -0.13368 0.19967 1.17434 0.81379 0.75780 0.41108 0.92964 0.90419 0.78008 -0.15414 -0.47890 0.18472 1.17428 0.81389 0.74557 0.48930 0.88596 0.91640 0.82922 -0.03227 -0.19750 0.24100 1.17436 0.81407 0.74751 0.57639 0.93014 0.92025 0.77148 0.09959 0.14775 0.24354 1.17449 0.81383 0.73532 0.77318 0.94012 0.75480 0.83351 0.19863 -0.06054 0.28587 1.17437 0.81393 0.75264 0.55754 0.93506 0.92569 0.75388 0.07122 0.14208 0.21011 1.17436 0.81402 0.75121 0.55528 0.90167 0.94966 0.76589 0.05632 0.20903 0.24447 1.17444 0.81412 0.75877 0.52022 0.94440 0.91014 0.73801 0.14803 -0.03890 0.24460 1.17463 0.81376 0.80276 0.25534 0.89715 0.81606 0.72903 0.14512 0.09667 0.18217 0.50753 0.23401 0.50754 0.23400 0.50989 0.24940 0.50989 0.24940 0.51514 0.23730 0.50769 0.20375 0.51168 0.22894 0.51541 0.25694 0.47213 0.14215 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 Br O O C C C C C C C C C C C C C H H H H H H H H H 0.006657 -0.441242 -0.252159 -0.173120 -0.513547 0.149633 -0.552769 0.317034 0.677401 0.134151 -0.425093 -0.449208 -0.336519 -0.421907 -0.213827 0.087313 0.258458 0.258464 0.240707 0.240707 0.247563 0.288561 0.259376 0.227647 0.385718 0.00000 5.43168758e-01 -7.59450193e-01 -3.07308708e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3806 -1.9303 -0.0078 2.3732 -88.0708 -100.8234 -103.8199 -7.4280 -0.1422 0.0272 9.5006 -3.2520 -6.2486 -7.4280 -0.1422 0.0272 -32.1235 -124.8839 -8.7061 18.5382 -6.0884 -2.7743 -15.1455 -41.0658 -3.2849 -0.9615 -2227.2339 -2511.7918 -130.5230 -184.8255 9.7810 -69.2169 3.9030 19.4331 4.2089 -924.5608 -517.0330 -457.7439 4.5824 7.6447 -14.2719 0 -663.8035849 4.847E-9 1.335E-4 7.0634646,-2.417804,-4.6456605,-5.5225618,-0.1057006,0.0202057 C01 [X(C13H9Br1O2)] 0.5431688 -0.7594502 -0.0030731 @ 0.000039098 0.000036259 -0.000000499 -0.000123851 -0.000450147 -0.000019059 -0.000087854 0.000220886 -0.000032841 0.000074975 0.000021628 0.000003629 0.000045965 0.000188422 0.000008029 -0.000289819 0.000209625 -0.000001875 0.000060383 0.000078035 -0.000009640 0.000230916 -0.000181696 -0.000001239 0.000033820 0.000172577 -0.000001786 -0.000284497 -0.000564150 -0.000015508 0.000027907 -0.000084343 0.000000472 -0.000170999 0.000075335 0.000002998 0.000184086 0.000173842 -0.000009522 0.000058121 -0.000201408 0.000000416 -0.000052892 0.000068050 0.000001750 0.000341445 0.000142625 0.000075731 -0.000014043 -0.000030801 -0.000002346 -0.000011531 -0.000029364 -0.000003604 0.000002072 0.000000399 0.000023849 0.000000791 0.000003972 -0.000018618 -0.000075301 0.000024023 0.000002011 0.000081237 -0.000048017 -0.000000950 0.000053131 -0.000016493 0.000000093 0.000001564 0.000049376 0.000000852 -0.000124723 0.000141367 -0.000002342 268.0418999999998 AuxInfo=1/0/N:15,11,14,7,5,13,8,6,9,10,12,4,16,1,2,3/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:25BrOO1C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s5;s4s7;s4;s6;s8;s1s9;s10s12;s9;s11s14;s2s3s10;s5;s5;s7;s7;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000283098 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H9BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.0418999999998 0 1 AuxInfo=1/0/N:15,11,14,7,5,13,8,6,9,10,12,4,16,1,2,3/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:25BrOO1C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s5;s4s7;s4;s6;s8;s1s9;s10s12;s9;s11s14;s2s3s10;s5;s5;s7;s7;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24359.inp" -scrdir="/scratch/" chk=000283098-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000283098 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 79 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000706 0.000151 0.004851 0.001112 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.464472e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 982.0854523754 179 415 179 55 55 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 25 25 25 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 0 268.0418999999998 AuxInfo=1/0/N:15,11,14,7,5,13,8,6,9,10,12,4,16,1,2,3/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:25BrOO1C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s5;s4s7;s4;s6;s8;s1s9;s10s12;s9;s11s14;s2s3s10;s5;s5;s7;s7;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.349143 0.000000 6.622019 2.323703 0.000000 4.257456 4.829584 4.353320 0.000000 6.311211 4.574216 2.976019 2.401867 0.000000 4.813971 3.711614 2.935345 1.422922 1.521841 0.000000 6.659476 6.010076 4.549476 2.402094 1.573812 2.454346 0.000000 5.471886 6.049183 5.138742 1.426836 2.460574 2.361755 1.525886 0.000000 2.954922 5.086754 5.233436 1.432985 3.787867 2.529741 3.782268 2.517530 0.000000 4.273518 2.403405 2.441128 2.429184 2.679529 1.406135 3.848733 3.666312 2.906555 0.000000 5.680056 7.254272 6.513511 2.431397 3.844790 3.660499 2.673286 1.396658 2.889572 4.850912 0.000000 1.966593 4.154768 4.907962 2.418480 4.345728 2.848150 4.789439 3.767416 1.438992 2.473198 4.318924 0.000000 2.900437 2.762666 3.721592 2.779216 3.937229 2.454646 4.821128 4.200636 2.476793 1.444188 5.096751 1.392528 0.000000 3.354255 6.505280 6.610298 2.437237 4.807734 3.783741 4.362417 2.861335 1.430186 4.329932 2.490909 2.585170 3.834569 0.000000 4.759072 7.424421 7.125323 2.774042 4.809893 4.190473 3.922370 2.435702 2.453681 5.090975 1.435183 3.828228 4.921709 1.405131 0.000000 5.428848 1.406577 1.258525 3.794369 3.183496 2.503317 4.659416 4.863324 4.385629 1.479179 6.152881 3.822233 2.541466 5.808775 6.526339 0.000000 6.859118 4.578741 2.765277 3.165252 1.104695 2.177071 2.241797 3.236297 4.483612 3.037816 4.573339 4.917533 4.361827 5.532595 5.549271 3.210216 0.000000 6.859750 4.579270 2.765514 3.165625 1.104678 2.177287 2.241762 3.236629 4.484117 3.038088 4.573686 4.918110 4.362312 5.533066 5.549661 3.210424 1.755350 0.000000 7.344323 6.641430 5.065887 3.163020 2.228515 3.220051 1.105920 2.185491 4.475595 4.565293 3.043737 5.509553 5.551005 4.937951 4.356253 5.284215 2.977528 2.398146 0.000000 7.344753 6.641475 5.065800 3.163488 2.228518 3.220453 1.105918 2.185757 4.476064 4.565680 3.043989 5.509973 5.551401 4.938447 4.356690 5.284412 2.398190 2.977079 1.773508 0.000000 6.739723 8.213319 7.274641 3.440745 4.428467 4.541867 3.004157 2.180684 3.984364 5.816785 1.095396 5.414292 6.162947 3.469517 2.195020 7.043995 5.093576 5.093857 3.129672 3.129737 0.000000 2.991725 2.364407 3.988886 3.871237 4.842414 3.430675 5.853543 5.291433 3.467229 2.181468 6.175092 2.164229 1.092180 4.741497 5.919874 2.730560 5.163175 5.163679 6.567567 6.567923 7.247208 0.000000 2.927998 7.009742 7.407910 3.438110 5.836002 4.701344 5.455275 3.955296 2.189622 5.028483 3.478119 2.875441 4.253549 1.094168 2.174534 6.493759 6.538367 6.538858 6.016811 6.017334 4.363481 4.993544 0.000000 5.359180 8.482215 8.220750 3.870031 5.849839 5.285609 4.837423 3.420641 3.441295 6.170754 2.183215 4.732970 5.916665 2.159136 1.095998 7.614678 6.574527 6.574887 5.170280 5.170715 2.502645 6.873425 2.488096 0.000000 6.317966 0.994424 2.378008 5.673379 5.083887 4.450926 6.600093 6.812393 6.037604 3.253291 8.073550 5.146262 3.753747 7.462892 8.332649 1.962774 4.959377 4.959987 7.181520 7.181383 8.991449 3.326374 7.994519 9.402663 0.000000 C13H9BrO2 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 0 268.0418999999998 AuxInfo=1/0/N:15,11,14,7,5,13,8,6,9,10,12,4,16,1,2,3/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:25BrOO1C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s5;s4s7;s4;s6;s8;s1s9;s10s12;s9;s11s14;s2s3s10;s5;s5;s7;s7;s11;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.4780473 0.3539242 0.2038782 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= 6441 NPrTT= 32988 LenC2= 6043 LenP2D= 20817. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 2.33D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 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= 177 177 177 177 177 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -663.552622307415 -663.523176693327 0.029445614088 -663.684859450213 -0.161682756886 -663.211706834124 0.473152616089 -663.763609591948 -0.551902757824 -663.802007841510 -0.038398249562 -663.803459329771 -0.001451488260 -663.803553162702 -0.000093832931 -663.803579183934 -0.000026021232 -663.803582478789 -0.000003294855 -663.803582694735 -0.000000215946 -663.803582725567 -0.000000030832 -663.803582727801 -0.000000002234 -663.803582728090 -0.000000000289 -663.803582728152 -0.000000000063 -663.803582728132 0.000000000020 -663.803582728136 -0.000000000004 -663.803582728 17 6.517246388984e+02 -3.505701524635e+03 1.208087850633e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=132807178. IVT= 117163 IEndB= 117163 NGot= 402653184 MDV= 272761917 LenX= 272761917 LenY= 272729435 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652751 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=132697708. 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 76 vectors produced by pass 0 Test12= 8.74D-15 1.28D-09 XBig12= 6.92D+02 1.59D+01. AX will form 76 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.74D-15 1.28D-09 XBig12= 1.92D+02 2.73D+00. 75 vectors produced by pass 2 Test12= 8.74D-15 1.28D-09 XBig12= 1.35D+00 2.50D-01. 75 vectors produced by pass 3 Test12= 8.74D-15 1.28D-09 XBig12= 1.61D-03 5.54D-03. 66 vectors produced by pass 4 Test12= 8.74D-15 1.28D-09 XBig12= 2.62D-07 5.07D-05. 14 vectors produced by pass 5 Test12= 8.74D-15 1.28D-09 XBig12= 2.28D-11 4.87D-07. 2 vectors produced by pass 6 Test12= 8.74D-15 1.28D-09 XBig12= 4.52D-15 5.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 383 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.176 -5.972 226.979 -0.001 0.002 66.528 443.597 -18.184 476.674 0.001 0.018 104.608 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1400S 2018-03-30T15:14:16.000+02:00 -18.81283 -18.76751 -10.04141 -9.96933 -9.94104 -9.93959 -9.93909 -9.93114 -9.92841 -9.92544 -9.92494 -9.91988 -9.91939 -9.91754 -9.91442 -1.01729 -0.93626 -0.83177 -0.78226 -0.76646 -0.73775 -0.70247 -0.67590 -0.65984 -0.62803 -0.58628 -0.56694 -0.54677 -0.52455 -0.48871 -0.46524 -0.44992 -0.42976 -0.42917 -0.41699 -0.40036 -0.39672 -0.39114 -0.38664 -0.36679 -0.36169 -0.34642 -0.34159 -0.33089 -0.32701 -0.31817 -0.30956 -0.30558 -0.28339 -0.27666 -0.25786 -0.24596 -0.24121 -0.23622 -0.20173 -0.09960 -0.07565 -0.04921 -0.02871 -0.01663 0.03466 0.04608 0.04662 0.05470 0.05963 0.08220 0.09027 0.10270 0.11141 0.12031 0.13141 0.14304 0.14887 0.16220 0.16654 0.17224 0.18058 0.19195 0.19573 0.20708 0.21847 0.22247 0.24429 0.25181 0.25251 0.25557 0.26240 0.27693 0.27827 0.29529 0.29860 0.30617 0.31202 0.31906 0.33378 0.33730 0.34114 0.35225 0.36068 0.37087 0.37094 0.37210 0.38127 0.38746 0.39495 0.40124 0.41613 0.43603 0.43972 0.44551 0.44854 0.45252 0.45267 0.46404 0.46420 0.48575 0.48802 0.52205 0.53416 0.53482 0.53949 0.56442 0.57978 0.60140 0.60764 0.62260 0.62524 0.63811 0.65586 0.66915 0.71786 0.72384 0.76593 0.78052 0.79055 0.79291 0.83974 0.84114 0.86763 0.92739 0.93511 0.94266 0.95885 0.97238 0.97753 1.00448 1.04975 1.05327 1.07284 1.12615 1.13036 1.14400 1.17181 1.17330 1.18221 1.20352 1.23508 1.26209 1.38285 1.43255 1.51187 1.62642 1.72386 7.98352 22.24290 22.47329 22.50657 22.55653 22.59244 22.60276 22.60995 22.66259 22.68181 22.69164 22.74512 22.76974 22.81802 41.46373 41.54515 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 Br O O C C C C C C C C C C C C C H H H H H H H H H 0.006765 -0.441245 -0.252175 -0.173217 -0.513443 0.149526 -0.552755 0.317210 0.677360 0.134356 -0.425087 -0.449291 -0.336687 -0.421996 -0.213785 0.087302 0.258459 0.258465 0.240697 0.240696 0.247544 0.288584 0.259379 0.227622 0.385716 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 Br O O C C C C C C C C C C C C C 0.006765 -0.055528 -0.252175 -0.173217 0.003481 0.149526 -0.071362 0.317210 0.677360 0.134356 -0.177543 -0.449291 -0.048103 -0.162617 0.013837 0.087302 0.00000 4.50258151e-01 8.17562483e-01 1.59560963e-04 2.16176079e+02 -5.97248829e+00 2.26978775e+02 -9.87919348e-04 2.25635230e-03 6.65280220e+01 -4.0382 -1.9954 0.0003 0.0004 0.0006 2.7240 58.3046 69.3928 98.7277 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.3040 69.3884 98.7275 116.4238 126.6109 166.6869 199.4787 236.4863 251.8131 315.2468 316.5126 375.3142 457.9423 460.3125 478.9343 504.7970 567.1495 575.1872 598.3538 606.5881 635.0056 635.7310 663.1018 732.3530 739.8323 754.2313 791.4471 827.3752 852.1838 891.7239 913.7603 923.8156 959.4941 987.7846 1002.9212 1011.9392 1033.3049 1055.8956 1127.8523 1141.8894 1176.1739 1186.7592 1192.8666 1209.9706 1229.6695 1249.5650 1289.4698 1317.5934 1338.5677 1378.1001 1400.9375 1432.1060 1454.3188 1464.5142 1465.4748 1493.0445 1583.3287 1597.2024 1618.3109 1630.9647 2997.9932 3018.6099 3042.3562 3066.0465 3131.1431 3148.8477 3167.4844 3187.7040 3532.5063 7.3482 4.7660 4.4127 2.2752 11.0608 7.8658 3.6150 3.6829 13.1614 7.9214 4.7222 7.6047 3.5447 4.2392 3.4193 6.8186 5.7075 1.8461 2.0852 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