Gaussian 03 GINC-CL064 CPYE Br_- AM64L-G03RevD.02 3-Nov-2009 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RHF STO-3G Freq #N hf/sto-3g Freq /usr/local/gaussian/g03.D02/g03/g03 /usr/local/gaussian/g03.D02/g03/l1.exe /globalscratch/cpye/Gau-11933.inp -scrdir=/globalscratch/cpye/ mem=1Gb NProcS=4 rwf=/globalscratch/cpye/ NoSave chk=Br_-.chk #N hf/sto-3g Freq 1/10=4,30=1,38=1/1,3 2/17=6,18=5,40=1/2 3/6=3,11=9,16=1,25=1,30=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 10/13=10/2 11/6=2,8=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 Br_- -1 1 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000000 0.000000 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 0.000000e+00 Optimization completed. -- Stationary point found. 1 functional with IExCor= 205 diagonalized for initial guess. = 2.28D-01 ExpMax= 2.63D+03 ExpMxC= 2.63D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 : IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 = 1.000000 1.000000 1.000000 1.000000 (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(T1U)|(T1U)|(T1U)|(EG)|(EG)|(T2G)|(T2G)|(T2G)|(A1G)|(T1U)|(T1U)|(T1U) 1 -2544.53229064 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT27.300S Tue Nov 3 15:57:49 2009 1-A1G. -483.83882 -62.57924 -57.12706 -57.12706 -57.12706 -8.55625 -6.30113 -6.30113 -6.30113 -1.65267 -1.65267 -1.65267 -1.65267 -1.65267 -0.40236 0.10449 0.10449 0.10449 1-A1G. Mulliken atomic charges: 1 1 Br -1.000000 -1.00000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.0177 -0.0175 -0.0171 298.150 1.00000 1 35 78.91834 78.91834 0.0 0.000000 0.001416 0.002360 -0.016176 -2544.532291 -2544.530874 -2544.529930 -2544.548466 0.889 2.981 39.012 0.000 0.000 0.000 0.889 2.981 39.012 0.000 0.000 0.000 0.000 0.000 0.000 0.275564e+08 7.440222 17.131744 0.275564e+08 7.440222 17.131744 0.100000e+01 0.000000 0.000000 0.100000e+01 0.000000 0.000000 0.100000e+01 0.000000 0.000000 0.275564e+08 7.440222 17.131744 0.100000e+01 0.000000 0.000000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -17.6442 -17.6442 -17.6442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -14.8751 -14.8751 -14.8751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -4.9584 -4.9584 -4.9584 0.0000 0.0000 0.0000 (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(T1U)|(T1U)|(T1U)|(T2G)|(T2G)|(T2G)|(EG)|(EG)|(A1G)|(T1U)|(T1U)|(T1U) 0 1-A1G -2544.5322906 1.529E-16 0.0 0.0014163 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. OH [O(Br1)] 0. 0. 0. -1. 0. 0. 0. -1. 0. 0. 0. -1. 0.|0.|0.|0.|0.|0. 0.000000000 0.000000000 0.000000000 79.904 AuxInfo=1/0/N:1/rA:1nBr0/rB:/rC:; Gaussian 03 GINC-CL064 CPYE Br_- AM64L-G03RevD.02 3-Nov-2009 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RHF 3-21G Freq #N hf/3-21gFreq geom=allcheck guess=read mem=1Gb NProcS=4 rwf=/globalscratch/cpye/ NoSave chk=Br_-.chk #N hf/3-21g Freq geom=allcheck guess=read 1/10=4,29=7,30=1,38=1/1,3 2/40=1/2 3/5=5,11=9,16=1,25=1,30=1/1,2,3 4/5=1/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 10/13=10/2 11/6=2,8=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 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000000 0.000000 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 0.000000e+00 Optimization completed. -- Stationary point found. 1 (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(T1U)|(T1U)|(T1U)|(T2G)|(T2G)|(T2G)|(EG)|(EG)|(A1G)|(T1U)|(T1U)|(T1U) (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|Requested|convergence|on|RMS|density|matrix=1.00D-08|within|128|cycles. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT27.600S Tue Nov 3 15:58:24 2009 2.510 0.000 2.510 0.000 0.000 2.510 1.818 0.000 1.818 0.000 0.000 1.818 -0.0178 -0.0175 -0.0174 298.150 1.00000 1 35 78.91834 78.91834 0.0 0.000000 0.001416 0.002360 -0.016176 -2560.096597 -2560.095180 -2560.094236 -2560.112772 0.889 2.981 39.012 0.000 0.000 0.000 0.889 2.981 39.012 0.000 0.000 0.000 0.000 0.000 0.000 0.275564e+08 7.440222 17.131744 0.275564e+08 7.440222 17.131744 0.100000e+01 0.000000 0.000000 0.100000e+01 0.000000 0.000000 0.100000e+01 0.000000 0.000000 0.275564e+08 7.440222 17.131744 0.100000e+01 0.000000 0.000000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] (A1G)|(T1U)|(T1U)|(T1U)|(A1G)|The|electronic|state|is|1-A1G.|Alpha|occ.|eigenvalues|--|-486.39238|-64.40621|-57.59174|-57.59174|-57.59174|Alpha|occ.|eigenvalues|--|-9.39924|-6.97411|-6.97411|-6.97411|-2.70194|Alpha|occ.|eigenvalues|--|-2.70194|-2.70194|-2.70194|-2.70194|-0.62060|Alpha|occ.|eigenvalues|--|-0.08125|-0.08125|-0.08125|Alpha|virt.|eigenvalues|--|1.09424|1.15795|1.15795|1.15795|24.08407|Condensed|to|atoms|(all|electrons):|1|1|Br|36.000000|Mulliken|atomic|charges:|1|1|Br|-1.000000|Sum|of|Mulliken|charges=|-1.00000|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|Br|-1.000000|Sum|of|Mulliken|charges=|-1.00000|APT|atomic|charges:|1|1|Br|-1.000000|Sum|of|APT|charges=|-1.00000|APT|Atomic|charges|with|hydrogens|summed|into|heavy|atoms:|1|1|Br|-1.000000|Sum|of|APT|charges=|-1.00000|Electronic|spatial|extent|(au):|<R**2>=|47.5321|Charge=|-1.0000|electrons|Dipole|moment|(field-independent|basis,|Debye):|X=|0.0000|Y=|0.0000|Z=|0.0000|Tot=|0.0000|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|-21.3108|YY=|-21.3108|ZZ=|-21.3108|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Traceless|Quadrupole|moment|(field-independent|basis,|Debye-Ang):|XX=|0.0000|YY=|0.0000|ZZ=|0.0000|XY=|0.0000|XZ=|0.0000|YZ=|0.0000|Octapole|moment|(field-independent|basis,|Debye-Ang**2):|XXX=|0.0000|YYY=|0.0000|ZZZ=|0.0000|XYY=|0.0000|XXY=|0.0000|XXZ=|0.0000|XZZ=|0.0000|YZZ=|0.0000|YYZ=|0.0000|XYZ=|0.0000|Hexadecapole|moment|(field-independent|basis,|Debye-Ang**3):|XXXX=|-25.1731|YYYY=|-25.1731|ZZZZ=|-25.1731|XXXY=|0.0000|XXXZ=|0.0000|YYYX=|0.0000|YYYZ=|0.0000|ZZZX=|0.0000|ZZZY=|0.0000|XXYY=|-8.3910|XXZZ=|-8.3910|YYZZ=|-8.3910|XXYZ=|0.0000|YYXZ=|0.0000|ZZXY=|0.0000|N-N=|0.000000000000D+00|E-N=-6.152735781646D+03|KE=|2.569081490210D+03 (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(T1U)|(T1U)|(T1U)|(EG)|(EG)|(T2G)|(T2G)|(T2G)|(A1G)|(T1U)|(T1U)|(T1U) 0 1-A1G -2560.0965966 6.695E-9 0.0 0.0014163 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. OH [O(Br1)] 0. 0. 0. -1. 0. 0. 0. -1. 0. 0. 0. -1. 2.5096547|0.|2.5096547|0.|0.|2.5096547 0.000000000 0.000000000 0.000000000 79.904 AuxInfo=1/0/N:1/rA:1nBr0/rB:/rC:; Gaussian 03 GINC-CL064 CPYE Br_- AM64L-G03RevD.02 3-Nov-2009 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RHF 6-31G(d) Freq #N hf/6-31g* Freq geom=allcheck guess=read mem=1Gb NProcS=4 rwf=/globalscratch/cpye/ NoSave chk=Br_-.chk #N hf/6-31g* Freq geom=allcheck guess=read 1/10=4,29=7,30=1,38=1/1,3 2/40=1/2 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3 4/5=1/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 10/13=10/2 11/6=2,8=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 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000000 0.000000 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 0.000000e+00 Optimization completed. -- Stationary point found. 1 (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(T1U)|(T1U)|(T1U)|(EG)|(EG)|(T2G)|(T2G)|(T2G)|(A1G)|(T1U)|(T1U)|(T1U) (A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(EG)|(EG)|(A1G)|(A1G)|(T2G)|(T2G)|(T2G) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT27.700S Tue Nov 3 15:59:02 2009 -489.71887 -64.13096 -58.27019 -58.27019 -58.27019 -9.37725 -7.12145 -7.12145 -7.12145 -2.85850 -2.85850 -2.85850 -2.85850 -2.85850 -0.63847 -0.10425 -0.10425 -0.10425 0.64621 0.96939 0.96939 0.96939 0.96939 0.96939 0.98512 0.98512 0.98512 2.07946 9.53621 73.31834 1-A1G. Mulliken atomic charges: 1 1 Br -1.000000 -1.00000 14.084 0.000 14.084 0.000 0.000 14.084 14.262 0.000 14.262 0.000 0.000 14.262 -0.0034 -0.0015 -0.0012 298.150 1.00000 1 35 78.91834 78.91834 0.0 0.000000 0.001416 0.002360 -0.016176 -2569.937501 -2569.936085 -2569.935141 -2569.953677 0.889 2.981 39.012 0.000 0.000 0.000 0.889 2.981 39.012 0.000 0.000 0.000 0.000 0.000 0.000 0.275564e+08 7.440222 17.131744 0.275564e+08 7.440222 17.131744 0.100000e+01 0.000000 0.000000 0.100000e+01 0.000000 0.000000 0.100000e+01 0.000000 0.000000 0.275564e+08 7.440222 17.131744 0.100000e+01 0.000000 0.000000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -21.7357 -21.7357 -21.7357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -27.2290 -27.2290 -27.2290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -9.0763 -9.0763 -9.0763 0.0000 0.0000 0.0000 (A1G)|(T2G)|(T2G)|(T2G)|(EG)|(EG)|(T1U)|(T1U)|(T1U)|(A1G)|(A1G)|(A1G) (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(T1U)|(T1U)|(T1U)|(EG)|(EG)|(T2G)|(T2G)|(T2G)|(A1G)|(T1U)|(T1U)|(T1U) 0 1-A1G -2569.9375011 3.785E-10 0.0 0.0014163 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. OH [O(Br1)] 0. 0. 0. -1. 0. 0. 0. -1. 0. 0. 0. -1. 14.0842608|0.|14.0842608|0.|0.|14.0842608 0.000000000 0.000000000 0.000000000 79.904 AuxInfo=1/0/N:1/rA:1nBr0/rB:/rC:; Gaussian 03 GINC-CL064 CPYE Br_- AM64L-G03RevD.02 3-Nov-2009 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RHF 6-31+G(d) Freq #N hf/6-31+g* Freq geom=allcheck guess=read mem=1Gb NProcS=4 rwf=/globalscratch/cpye/ NoSave chk=Br_-.chk #N hf/6-31+g* Freq geom=allcheck guess=read 1/10=4,29=7,30=1,38=1/1,3 2/40=1/2 3/5=1,6=6,7=11,11=9,16=1,25=1,30=1/1,2,3 4/5=1/1 5/5=2,38=6/2 8/6=4,10=90,11=11/1 10/13=10/2 11/6=2,8=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 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000000 0.000000 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 0.000000e+00 Optimization completed. -- Stationary point found. 1 (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(T1U)|(T1U)|(T1U)|(EG)|(EG)|(T2G)|(T2G)|(T2G)|(A1G)|(T1U)|(T1U)|(T1U) (A1G)|(T2G)|(T2G)|(T2G)|(EG)|(EG)|(T1U)|(T1U)|(T1U)|(A1G)|(A1G)|(A1G)|(A1G)|(T1U)|(T1U)|(T1U) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT28.800S Tue Nov 3 15:59:41 2009 -489.77598 -64.18632 -58.32317 -58.32317 -58.32317 -9.42996 -7.17297 -7.17297 -7.17297 -2.91003 -2.91003 -2.91003 -2.91003 -2.91003 -0.67870 -0.13984 -0.13984 -0.13984 0.25057 0.27254 0.27254 0.27254 0.77112 0.93259 0.93259 0.93259 0.93259 0.93259 1.05594 1.05594 1.05594 2.19189 9.67653 77.02922 1-A1G. Mulliken atomic charges: 1 1 Br -1.000000 -1.00000 23.741 0.000 23.741 0.000 0.000 23.741 18.766 0.000 18.766 0.000 0.000 18.766 -0.0250 -0.0250 -0.0248 298.150 1.00000 1 35 78.91834 78.91834 0.0 0.000000 0.001416 0.002360 -0.016176 -2569.971269 -2569.969853 -2569.968909 -2569.987445 0.889 2.981 39.012 0.000 0.000 0.000 0.889 2.981 39.012 0.000 0.000 0.000 0.000 0.000 0.000 0.275564e+08 7.440222 17.131744 0.275564e+08 7.440222 17.131744 0.100000e+01 0.000000 0.000000 0.100000e+01 0.000000 0.000000 0.100000e+01 0.000000 0.000000 0.275564e+08 7.440222 17.131744 0.100000e+01 0.000000 0.000000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -24.2086 -24.2086 -24.2086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -47.6922 -47.6922 -47.6922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -15.8974 -15.8974 -15.8974 0.0000 0.0000 0.0000 (A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(EG)|(T2G)|(T2G)|(T2G)|(EG)|(T1U)|(T1U)|(T1U)|(A1G)|(A1G)|(A1G) (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(T1U)|(T1U)|(T1U)|(EG)|(EG)|(T2G)|(T2G)|(T2G)|(A1G)|(T1U)|(T1U)|(T1U) 0 1-A1G -2569.971269 4.625E-10 0.0 0.0014163 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. OH [O(Br1)] 0. 0. 0. -1. 0. 0. 0. -1. 0. 0. 0. -1. 23.740759|0.|23.740759|0.|0.|23.740759 0.000000000 0.000000000 0.000000000 79.904 AuxInfo=1/0/N:1/rA:1nBr0/rB:/rC:; Gaussian 03 GINC-CL064 CPYE Br_- AM64L-G03RevD.02 3-Nov-2009 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RB3LYP 6-31+G(d) Freq #N b3lyp/6-31+g* Freq geom=allcheck guess=read mem=1Gb NProcS=4 rwf=/globalscratch/cpye/ NoSave chk=Br_-.chk #N b3lyp/6-31+g* Freq geom=allcheck guess=read 1/10=4,29=7,30=1,38=1/1,3 2/40=1/2 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,74=-5/1,2,3 4/5=1/1 5/5=2,38=6/2 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 Berny optimization. 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000000 0.000000 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 0.000000e+00 Optimization completed. -- Stationary point found. 1 (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(T1U)|(T1U)|(T1U)|(EG)|(EG)|(T2G)|(T2G)|(T2G)|(A1G)|(T1U)|(T1U)|(T1U) (A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(EG)|(T2G)|(T2G)|(T2G)|(EG)|(T1U)|(T1U)|(T1U)|(A1G)|(A1G)|(A1G) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT27.300S Tue Nov 3 16:00:20 2009 -482.62815 -61.58947 -56.10629 -56.10629 -56.10629 -8.29788 -6.24276 -6.24276 -6.24276 -2.35982 -2.35982 -2.35982 -2.35982 -2.35982 -0.46109 -0.03160 -0.03160 -0.03160 0.17694 0.20842 0.20842 0.20842 0.61719 0.73415 0.73415 0.73415 0.73415 0.73415 0.84432 0.84432 0.84432 1.90830 8.99148 75.30374 1-A1G. Mulliken atomic charges: 1 1 Br -1.000000 -1.00000 28.703 0.000 28.703 0.000 0.000 28.703 33.087 0.000 33.087 0.000 0.000 33.087 0.0020 0.0023 0.0027 298.150 1.00000 1 35 78.91834 78.91834 0.0 0.000000 0.001416 0.002360 -0.016176 -2571.803183 -2571.801767 -2571.800823 -2571.819359 0.889 2.981 39.012 0.000 0.000 0.000 0.889 2.981 39.012 0.000 0.000 0.000 0.000 0.000 0.000 0.275564e+08 7.440222 17.131744 0.275564e+08 7.440222 17.131744 0.100000e+01 0.000000 0.000000 0.100000e+01 0.000000 0.000000 0.100000e+01 0.000000 0.000000 0.275564e+08 7.440222 17.131744 0.100000e+01 0.000000 0.000000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -24.8896 -24.8896 -24.8896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -55.4935 -55.4935 -55.4935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -18.4978 -18.4978 -18.4978 0.0000 0.0000 0.0000 (A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(EG)|(EG)|(T2G)|(T2G)|(T2G)|(T1U)|(T1U)|(T1U)|(A1G)|(A1G)|(A1G) (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(T1U)|(T1U)|(T1U)|(EG)|(T2G)|(T2G)|(T2G)|(EG)|(A1G)|(T1U)|(T1U)|(T1U) 0 1-A1G -2571.8031833 1.982E-9 0.0 0.0014163 OH[O(Br1)] 0. 0. 0. -1. 0. 0. 0. -1. 0. 0. 0. -1. 28.7033976|0.|28.7033976|0.|0.|28.7033976 0.000000000 0.000000000 0.000000000 79.904 AuxInfo=1/0/N:1/rA:1nBr0/rB:/rC:; Gaussian 03 GINC-CL064 CPYE Br_- AM64L-G03RevD.02 3-Nov-2009 Gaussian 03 1-Mar-2006 AM64L-G03RevD.02 RB3LYP 6-31+G(d) SP #N b3lyp/6-31+g* SCRF=(CPCM,Solvent=CH2Cl2) geom=allcheck guess=read mem=1Gb NProcS=4 rwf=/globalscratch/cpye/ NoSave chk=Br_-.chk #N b3lyp/6-31+g* SCRF=(CPCM,Solvent=CH2Cl2) geom=allcheck guess=read 1/29=7,38=1/1 2/40=1/2 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,70=2101,72=9,74=-5/1,2,3 4/5=1/1 5/5=2,32=1,38=6,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(T1U)|(T1U)|(T1U)|(EG)|(T2G)|(T2G)|(T2G)|(EG)|(A1G)|(T1U)|(T1U)|(T1U) (A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(EG)|(EG)|(T2G)|(T2G)|(T2G)|(T1U)|(T1U)|(T1U)|(A1G)|(A1G)|(A1G) 4 -2571.89770194 0.0000 PT12.300S Tue Nov 3 16:00:39 2009 -482.81024 -61.77174 -56.28855 -56.28855 -56.28855 -8.48024 -6.42515 -6.42515 -6.42515 -2.54223 -2.54223 -2.54223 -2.54223 -2.54223 -0.64784 -0.21935 -0.21935 -0.21935 0.02859 0.07453 0.07453 0.07453 0.44056 0.54424 0.54424 0.54424 0.54425 0.54425 0.66181 0.66181 0.66181 1.72400 8.80870 75.12144 1-A1G. Mulliken atomic charges: 1 1 Br -1.000000 -1.00000 0.0000 0.0000 0.0000 0.0000 -23.5843 -23.5843 -23.5843 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -43.5515 -43.5515 -43.5515 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -14.5172 -14.5172 -14.5172 0.0000 0.0000 0.0000 (A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(T2G)|(T2G)|(T2G)|(EG)|(EG)|(T1U)|(T1U)|(T1U)|(A1G)|(A1G)|(A1G) (A1G)|(A1G)|(T1U)|(T1U)|(T1U)|(A1G)|(T1U)|(T1U)|(T1U)|(T2G)|(T2G)|(T2G)|(EG)|(EG)|(A1G)|(T1U)|(T1U)|(T1U) 0 1-A1G -2571.8977019 2.381E-5 0. OH [O(Br1)] 0. 0. 0. 79.904 AuxInfo=1/0/N:1/rA:1nBr0/rB:/rC:;