Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10047749/Gau-23558.inp" -scrdir="/home/scan-user-1/run/10047749/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23559. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 22-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1707649.cx1/rwf --------------------------------------------------------------------- # freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=read --------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=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=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------------------- Boron tribromide Frequency -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00004 0. Br -0.22424 1.92096 0. Br 1.77566 -0.76632 0. Br -1.55142 -1.15464 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000041 0.000000 2 35 0 -0.224239 1.920955 0.000000 3 35 0 1.775660 -0.766321 0.000000 4 35 0 -1.551421 -1.154640 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.933958 0.000000 3 Br 1.933980 3.349783 0.000000 4 Br 1.933958 3.349731 3.349666 0.000000 Stoichiometry BBr3 Framework group CS[SG(BBr3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000041 0.000000 2 35 0 -0.224239 1.920955 0.000000 3 35 0 1.775660 -0.766321 0.000000 4 35 0 -1.551421 -1.154640 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1414797 1.1413869 0.5707167 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 5 No pseudopotential on this center. 2 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 3 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2068882250D+04 0.1866274590D-02 0.3106495700D+03 0.1425148170D-01 0.7068303300D+02 0.6955161850D-01 0.1986108030D+02 0.2325729330D+00 0.6299304840D+01 0.4670787120D+00 0.2127026970D+01 0.3634314400D+00 SP 3 1.00 0.000000000000 0.4727971071D+01 -0.1303937974D+00 0.7459757992D-01 0.1190337736D+01 -0.1307889514D+00 0.3078466771D+00 0.3594116829D+00 0.1130944484D+01 0.7434568342D+00 SP 1 1.00 0.000000000000 0.1267512469D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6000000000D+00 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 29 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 51.9529088144 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 5.26D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1161062. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -64.4364508250 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.7156 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 38 NOA= 13 NOB= 13 NVA= 25 NVB= 25 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1137157. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 2.17D-15 6.67D-09 XBig12= 6.98D+01 5.66D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.17D-15 6.67D-09 XBig12= 5.77D+00 6.61D-01. 12 vectors produced by pass 2 Test12= 2.17D-15 6.67D-09 XBig12= 4.47D-02 1.15D-01. 12 vectors produced by pass 3 Test12= 2.17D-15 6.67D-09 XBig12= 7.85D-05 3.40D-03. 12 vectors produced by pass 4 Test12= 2.17D-15 6.67D-09 XBig12= 1.44D-07 1.16D-04. 8 vectors produced by pass 5 Test12= 2.17D-15 6.67D-09 XBig12= 2.81D-10 5.78D-06. 3 vectors produced by pass 6 Test12= 2.17D-15 6.67D-09 XBig12= 1.44D-13 8.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 71 with 12 vectors. Isotropic polarizability for W= 0.000000 46.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.89864 -0.83672 -0.79055 -0.79054 -0.50782 Alpha occ. eigenvalues -- -0.42370 -0.42370 -0.37927 -0.32546 -0.32546 Alpha occ. eigenvalues -- -0.32051 -0.32051 -0.29605 Alpha virt. eigenvalues -- -0.08464 -0.00984 0.07169 0.07170 0.39368 Alpha virt. eigenvalues -- 0.40500 0.40501 0.44410 0.45356 0.45356 Alpha virt. eigenvalues -- 0.46290 0.50985 0.50985 0.51791 0.52341 Alpha virt. eigenvalues -- 0.52342 0.58323 1.16386 1.16386 1.33980 Alpha virt. eigenvalues -- 1.35894 1.35896 18.82985 19.13249 19.13255 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -6.89864 -0.83672 -0.79055 -0.79054 -0.50782 1 1 B 1S 0.99487 -0.10358 0.00000 0.00000 -0.15774 2 2S 0.03530 0.19393 0.00001 0.00000 0.33060 3 2PX 0.00000 -0.00001 -0.02189 -0.14255 0.00000 4 2PY 0.00000 0.00000 0.14256 -0.02190 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01734 0.07863 0.00000 -0.00001 0.25524 7 3PX 0.00000 0.00000 0.00044 0.00293 -0.00001 8 3PY 0.00000 0.00000 -0.00294 0.00045 -0.00001 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4D 0 -0.00029 -0.02070 0.00000 0.00000 -0.02202 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00000 -0.01941 -0.00386 0.00000 14 4D-2 0.00000 0.00000 -0.00386 0.01941 0.00000 15 2 Br 1S -0.00013 0.14149 0.22536 -0.00817 -0.08656 16 2S 0.00203 0.36239 0.59696 -0.02164 -0.27755 17 3PX -0.00007 0.00768 0.00678 -0.01107 0.02470 18 3PY 0.00063 -0.06580 -0.06151 0.00097 -0.21157 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PX 0.00013 0.00266 0.00275 -0.00994 0.01377 21 4PY -0.00111 -0.02282 -0.02664 -0.00018 -0.11799 22 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3 Br 1S -0.00013 0.14149 -0.11975 -0.19109 -0.08655 24 2S 0.00203 0.36238 -0.31720 -0.50618 -0.27754 25 3PX 0.00058 -0.06082 0.03384 0.04588 -0.19556 26 3PY -0.00025 0.02625 -0.00456 -0.02610 0.08440 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PX -0.00102 -0.02110 0.01639 0.01876 -0.10907 29 4PY 0.00044 0.00911 0.00207 -0.01382 0.04708 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 4 Br 1S -0.00013 0.14150 -0.10561 0.19925 -0.08656 32 2S 0.00203 0.36241 -0.27975 0.52777 -0.27756 33 3PX -0.00051 0.05315 -0.02901 0.04084 0.17088 34 3PY -0.00038 0.03956 -0.00960 0.03675 0.12718 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PX 0.00089 0.01843 -0.01529 0.01622 0.09530 37 4PY 0.00067 0.01372 -0.00047 0.01785 0.07093 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.42370 -0.42370 -0.37927 -0.32546 -0.32546 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00001 0.00000 -0.00001 0.00001 3 2PX 0.11615 0.32882 0.00000 0.02582 -0.09689 4 2PY -0.32883 0.11616 0.00000 -0.09689 -0.02582 5 2PZ 0.00000 0.00000 0.25073 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00001 -0.00001 7 3PX 0.04067 0.11511 0.00000 -0.01962 0.07368 8 3PY -0.11510 0.04065 0.00000 0.07368 0.01963 9 3PZ 0.00000 0.00000 0.17891 0.00000 0.00000 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 4D+2 0.01423 0.00013 0.00000 0.04196 -0.00371 14 4D-2 0.00013 -0.01423 0.00000 0.00371 0.04196 15 2 Br 1S 0.06359 -0.01444 0.00000 -0.00142 -0.00021 16 2S 0.22970 -0.05217 0.00000 -0.03269 -0.00475 17 3PX -0.00288 0.16837 0.00000 -0.08356 0.39956 18 3PY 0.33930 -0.05750 0.00000 0.20695 0.07813 19 3PZ 0.00000 0.00000 0.27207 0.00000 0.00000 20 4PX -0.00062 0.11769 0.00000 -0.07651 0.36466 21 4PY 0.22584 -0.03758 0.00000 0.19084 0.07160 22 4PZ 0.00000 0.00000 0.21561 0.00000 0.00000 23 3 Br 1S -0.04431 -0.04785 0.00000 0.00089 -0.00113 24 2S -0.16004 -0.17283 0.00000 0.02045 -0.02593 25 3PX -0.26367 -0.18872 0.00000 0.00394 0.25746 26 3PY -0.01778 0.20330 0.00000 0.34906 0.16555 27 3PZ 0.00000 0.00000 0.27206 0.00000 0.00000 28 4PX -0.17709 -0.12395 0.00000 0.00247 0.23642 29 4PY -0.01579 0.13891 0.00000 0.31911 0.15050 30 4PZ 0.00000 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0.00000 21 22 23 24 25 21 4PY 0.22096 22 4PZ 0.00000 0.47252 23 3 Br 1S 0.00418 0.00000 0.16524 24 2S 0.01083 0.00000 0.45083 1.24352 25 3PX -0.02952 0.00000 0.03186 0.13300 0.47059 26 3PY 0.08940 0.00000 -0.01375 -0.05741 0.06817 27 3PZ 0.00000 -0.08395 0.00000 0.00000 0.00000 28 4PX -0.01937 0.00000 0.02884 0.10322 0.34446 29 4PY 0.09256 0.00000 -0.01245 -0.04456 0.09511 30 4PZ 0.00000 -0.09680 0.00000 0.00000 0.00000 31 4 Br 1S 0.00652 0.00000 -0.00009 0.00048 0.01513 32 2S 0.02435 0.00000 0.00048 0.00334 0.06168 33 3PX 0.01484 0.00000 -0.01707 -0.07380 0.10985 34 3PY 0.11230 0.00000 0.00645 0.04403 -0.00165 35 3PZ 0.00000 -0.08396 0.00000 0.00000 0.00000 36 4PX 0.00628 0.00000 -0.01035 -0.04899 0.12663 37 4PY 0.11525 0.00000 0.00489 0.03616 -0.00995 38 4PZ 0.00000 -0.09680 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.59907 27 3PZ 0.00000 0.57498 28 4PX 0.09510 0.00000 0.26302 29 4PY 0.52376 0.00000 0.10655 0.46392 30 4PZ 0.00000 0.51986 0.00000 0.00000 0.47252 31 4 Br 1S 0.01021 0.00000 0.00895 0.00714 0.00000 32 2S 0.05985 0.00000 0.03935 0.04648 0.00000 33 3PX 0.02777 0.00000 0.12789 0.03713 0.00000 34 3PY -0.00051 0.00000 -0.01528 0.01177 0.00000 35 3PZ 0.00000 -0.06543 0.00000 0.00000 -0.08396 36 4PX 0.04247 0.00000 0.13158 0.04819 0.00000 37 4PY 0.01304 0.00000 -0.02200 0.02089 0.00000 38 4PZ 0.00000 -0.08396 0.00000 0.00000 -0.09680 31 32 33 34 35 31 4 Br 1S 0.16524 32 2S 0.45083 1.24353 33 3PX -0.02783 -0.11620 0.50795 34 3PY -0.02072 -0.08649 -0.08973 0.56172 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.57498 36 4PX -0.02520 -0.09019 0.39659 -0.12520 0.00000 37 4PY -0.01876 -0.06713 -0.12520 0.47162 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.51986 36 37 38 36 4PX 0.32144 37 4PY -0.14028 0.40550 38 4PZ 0.00000 0.00000 0.47251 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.05074 2 2S -0.01654 0.29631 3 2PX 0.00000 0.00000 0.30494 4 2PY 0.00000 0.00000 0.00000 0.30495 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.12574 6 3S -0.02609 0.16790 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.04304 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04303 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.05595 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00000 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 Br 1S 0.00000 -0.00018 0.00003 0.00256 0.00000 16 2S 0.00039 -0.00805 0.00004 0.00320 0.00000 17 3PX -0.00001 0.00038 0.00163 0.00139 0.00000 18 3PY -0.00089 0.02812 0.00139 0.07435 0.00000 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00772 20 4PX -0.00005 0.00054 0.00086 0.00131 0.00000 21 4PY -0.00371 0.03944 0.00131 0.05811 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.00000 0.01806 23 3 Br 1S 0.00000 -0.00018 0.00219 0.00041 0.00000 24 2S 0.00039 -0.00805 0.00273 0.00051 0.00000 25 3PX -0.00076 0.02403 0.05112 0.01389 0.00000 26 3PY -0.00014 0.00447 0.01389 -0.00014 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00772 28 4PX -0.00317 0.03370 0.03790 0.01308 0.00000 29 4PY -0.00059 0.00628 0.01308 -0.00246 0.00000 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.01806 31 4 Br 1S 0.00000 -0.00018 0.00167 0.00093 0.00000 32 2S 0.00039 -0.00805 0.00208 0.00116 0.00000 33 3PX -0.00058 0.01834 0.02603 0.02407 0.00000 34 3PY -0.00032 0.01016 0.02408 0.00458 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00772 36 4PX -0.00242 0.02573 0.01658 0.02266 0.00000 37 4PY -0.00134 0.01425 0.02266 -0.00031 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.01806 6 7 8 9 10 6 3S 0.14327 7 3PX 0.00000 0.04145 8 3PY 0.00000 0.00000 0.04145 9 3PZ 0.00000 0.00000 0.00000 0.06402 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00183 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 Br 1S -0.00400 -0.00008 -0.00622 0.00000 0.00012 16 2S -0.02974 -0.00049 -0.03575 0.00000 0.00017 17 3PX 0.00036 0.01681 0.00093 0.00000 0.00002 18 3PY 0.02649 0.00093 0.01345 0.00000 0.00133 19 3PZ 0.00000 0.00000 0.00000 0.01685 0.00000 20 4PX 0.00046 0.03378 0.00107 0.00000 0.00000 21 4PY 0.03407 0.00107 0.00732 0.00000 0.00022 22 4PZ 0.00000 0.00000 0.00000 0.03188 0.00000 23 3 Br 1S -0.00399 -0.00531 -0.00099 0.00000 0.00012 24 2S -0.02973 -0.03054 -0.00569 0.00000 0.00017 25 3PX 0.02263 0.00563 0.00924 0.00000 0.00113 26 3PY 0.00422 0.00925 0.00799 0.00000 0.00021 27 3PZ 0.00000 0.00000 0.00000 0.01685 0.00000 28 4PX 0.02911 0.00162 0.01067 0.00000 0.00019 29 4PY 0.00542 0.01068 0.02028 0.00000 0.00004 30 4PZ 0.00000 0.00000 0.00000 0.03188 0.00000 31 4 Br 1S -0.00400 -0.00406 -0.00225 0.00000 0.00012 32 2S -0.02974 -0.02332 -0.01292 0.00000 0.00017 33 3PX 0.01728 -0.00046 0.01602 0.00000 0.00087 34 3PY 0.00957 0.01602 0.00053 0.00000 0.00048 35 3PZ 0.00000 0.00000 0.00000 0.01686 0.00000 36 4PX 0.02222 -0.00078 0.01850 0.00000 0.00014 37 4PY 0.01231 0.01849 0.00703 0.00000 0.00008 38 4PZ 0.00000 0.00000 0.00000 0.03188 0.00000 11 12 13 14 15 11 4D+1 0.00174 12 4D-1 0.00000 0.00174 13 4D+2 0.00000 0.00000 0.00474 14 4D-2 0.00000 0.00000 0.00000 0.00474 15 2 Br 1S 0.00000 0.00000 0.00072 0.00004 0.16524 16 2S 0.00000 0.00000 0.00199 0.00011 0.32533 17 3PX 0.00000 0.00000 0.00041 0.00200 0.00000 18 3PY 0.00000 0.00000 0.00529 0.00055 0.00000 19 3PZ 0.00003 0.00216 0.00000 0.00000 0.00000 20 4PX 0.00000 0.00000 0.00033 0.00318 0.00000 21 4PY 0.00000 0.00000 0.00132 0.00025 0.00000 22 4PZ 0.00004 0.00322 0.00000 0.00000 0.00000 23 3 Br 1S 0.00000 0.00000 0.00036 0.00040 0.00000 24 2S 0.00000 0.00000 0.00099 0.00111 0.00000 25 3PX 0.00000 0.00000 0.00106 0.00427 0.00000 26 3PY 0.00000 0.00000 0.00296 -0.00005 0.00000 27 3PZ 0.00184 0.00034 0.00000 0.00000 0.00000 28 4PX 0.00000 0.00000 0.00002 0.00183 -0.00002 29 4PY 0.00000 0.00000 0.00258 0.00065 -0.00035 30 4PZ 0.00275 0.00051 0.00000 0.00000 0.00000 31 4 Br 1S 0.00000 0.00000 0.00006 0.00070 0.00000 32 2S 0.00000 0.00000 0.00017 0.00193 0.00000 33 3PX 0.00000 0.00000 0.00002 0.00461 0.00000 34 3PY 0.00000 0.00000 0.00264 0.00098 0.00000 35 3PZ 0.00141 0.00078 0.00000 0.00000 0.00000 36 4PX 0.00000 0.00000 0.00060 0.00166 0.00003 37 4PY 0.00000 0.00000 0.00277 0.00005 -0.00040 38 4PZ 0.00210 0.00116 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 1.24353 17 3PX 0.00000 0.62601 18 3PY 0.00000 0.00000 0.44368 19 3PZ 0.00000 0.00000 0.00000 0.57497 20 4PX 0.00000 0.38145 0.00000 0.00000 0.50594 21 4PY 0.00000 0.00000 0.20858 0.00000 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.35329 0.00000 23 3 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00024 24 2S 0.00007 -0.00054 -0.00021 0.00000 -0.00389 25 3PX 0.00001 -0.00003 -0.00005 0.00000 -0.00102 26 3PY -0.00076 -0.00009 -0.00011 0.00000 -0.00337 27 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 28 4PX 0.00044 -0.00113 -0.00128 0.00000 -0.00367 29 4PY -0.00528 -0.00343 -0.00379 0.00000 -0.01500 30 4PZ 0.00000 0.00000 0.00000 -0.00086 0.00000 31 4 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00014 32 2S 0.00007 -0.00033 -0.00042 0.00000 -0.00240 33 3PX 0.00009 0.00000 -0.00003 0.00000 -0.00009 34 3PY -0.00084 -0.00005 -0.00019 0.00000 -0.00210 35 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 36 4PX 0.00089 -0.00010 -0.00058 0.00000 0.00032 37 4PY -0.00572 -0.00222 -0.00673 0.00000 -0.00973 38 4PZ 0.00000 0.00000 0.00000 -0.00086 0.00000 21 22 23 24 25 21 4PY 0.22096 22 4PZ 0.00000 0.47252 23 3 Br 1S -0.00013 0.00000 0.16524 24 2S -0.00094 0.00000 0.32533 1.24352 25 3PX -0.00121 0.00000 0.00000 0.00000 0.47059 26 3PY -0.00402 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 -0.00086 0.00000 0.00000 0.00000 28 4PX -0.00324 0.00000 0.00000 0.00000 0.23409 29 4PY -0.01496 0.00000 0.00000 0.00000 0.00000 30 4PZ 0.00000 -0.00613 0.00000 0.00000 0.00000 31 4 Br 1S -0.00023 0.00000 0.00000 0.00000 0.00000 32 2S -0.00243 0.00000 0.00000 0.00007 -0.00068 33 3PX -0.00046 0.00000 0.00000 -0.00081 -0.00027 34 3PY -0.00698 0.00000 0.00000 0.00006 0.00000 35 3PZ 0.00000 -0.00086 0.00000 0.00000 0.00000 36 4PX -0.00080 0.00000 -0.00039 -0.00529 -0.00943 37 4PY -0.02667 0.00000 0.00002 0.00046 0.00010 38 4PZ 0.00000 -0.00613 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.59907 27 3PZ 0.00000 0.57498 28 4PX 0.00000 0.00000 0.26302 29 4PY 0.35594 0.00000 0.00000 0.46392 30 4PZ 0.00000 0.35330 0.00000 0.00000 0.47252 31 4 Br 1S 0.00000 0.00000 -0.00034 -0.00003 0.00000 32 2S -0.00008 0.00000 -0.00425 -0.00059 0.00000 33 3PX -0.00001 0.00000 -0.00952 -0.00037 0.00000 34 3PY 0.00000 0.00000 0.00015 0.00011 0.00000 35 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.00086 36 4PX -0.00042 0.00000 -0.03705 -0.00194 0.00000 37 4PY 0.00012 0.00000 0.00089 0.00123 0.00000 38 4PZ 0.00000 -0.00086 0.00000 0.00000 -0.00613 31 32 33 34 35 31 4 Br 1S 0.16524 32 2S 0.32533 1.24353 33 3PX 0.00000 0.00000 0.50795 34 3PY 0.00000 0.00000 0.00000 0.56172 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.57498 36 4PX 0.00000 0.00000 0.26952 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.32051 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.35329 36 37 38 36 4PX 0.32144 37 4PY 0.00000 0.40550 38 4PZ 0.00000 0.00000 0.47251 Gross orbital populations: 1 1 1 B 1S 1.99530 2 2S 0.62844 3 2PX 0.56725 4 2PY 0.56727 5 2PZ 0.25902 6 3S 0.36801 7 3PX 0.13373 8 3PY 0.13369 9 3PZ 0.26619 10 4D 0 0.00742 11 4D+1 0.00990 12 4D-1 0.00990 13 4D+2 0.02902 14 4D-2 0.02902 15 2 Br 1S 0.48283 16 2S 1.48973 17 3PX 1.02345 18 3PY 0.78987 19 3PZ 0.95330 20 4PX 0.88754 21 4PY 0.50687 22 4PZ 0.86503 23 3 Br 1S 0.48283 24 2S 1.48972 25 3PX 0.82434 26 3PY 0.98895 27 3PZ 0.95330 28 4PX 0.56304 29 4PY 0.83141 30 4PZ 0.86503 31 4 Br 1S 0.48283 32 2S 1.48973 33 3PX 0.87220 34 3PY 0.94109 35 3PZ 0.95330 36 4PX 0.64107 37 4PY 0.75337 38 4PZ 0.86502 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.922208 0.360643 0.360661 0.360648 2 Br 0.360643 6.790166 -0.076095 -0.076103 3 Br 0.360661 -0.076095 6.790168 -0.076115 4 Br 0.360648 -0.076103 -0.076115 6.790181 Mulliken charges: 1 1 B -0.004160 2 Br 0.001389 3 Br 0.001382 4 Br 0.001389 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.004160 2 Br 0.001389 3 Br 0.001382 4 Br 0.001389 APT charges: 1 1 B 1.291275 2 Br -0.430413 3 Br -0.430415 4 Br -0.430447 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 1.291275 2 Br -0.430413 3 Br -0.430415 4 Br -0.430447 Electronic spatial extent (au): = 394.7568 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6441 YY= -51.6437 ZZ= -50.4075 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4124 YY= -0.4119 ZZ= 0.8243 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3961 YYY= 3.8419 ZZZ= 0.0000 XYY= -1.3964 XXY= -3.8418 XXZ= 0.0000 XZZ= -0.0001 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -549.2325 YYYY= -549.2569 ZZZZ= -69.5395 XXXY= 0.0058 XXXZ= 0.0000 YYYX= 0.0065 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.0806 XXZZ= -107.0228 YYZZ= -107.0277 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0023 N-N= 5.195290881444D+01 E-N=-2.382190636356D+02 KE= 3.755900174784D+01 Symmetry A' KE= 3.368796321704D+01 Symmetry A" KE= 3.871038530803D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.898639 10.852062 2 O -0.836722 0.520674 3 O -0.790547 0.492027 4 O -0.790543 0.492028 5 O -0.507817 0.908209 6 O -0.423704 0.729902 7 O -0.423700 0.729896 8 O -0.379267 0.584674 9 O -0.325463 0.690799 10 O -0.325456 0.690820 11 O -0.320514 0.675419 12 O -0.320511 0.675426 13 O -0.296050 0.737564 14 V -0.084640 0.943362 15 V -0.009843 1.335216 16 V 0.071687 1.106126 17 V 0.071699 1.106137 18 V 0.393682 1.420276 19 V 0.405003 1.540595 20 V 0.405011 1.540599 21 V 0.444102 1.097969 22 V 0.453556 1.213773 23 V 0.453560 1.213771 24 V 0.462895 1.433104 25 V 0.509846 1.179650 26 V 0.509854 1.179649 27 V 0.517910 1.277368 28 V 0.523410 1.148145 29 V 0.523422 1.148141 30 V 0.583230 1.215954 31 V 1.163861 2.140622 32 V 1.163864 2.140618 33 V 1.339796 2.344011 34 V 1.358941 2.464215 35 V 1.358961 2.464239 36 V 18.829846 4.274306 37 V 19.132488 4.329154 38 V 19.132546 4.329149 Total kinetic energy from orbitals= 3.755900174784D+01 Exact polarizability: 62.765 -0.001 62.767 0.000 0.000 14.645 Approx polarizability: 92.064 -0.002 92.070 0.000 0.000 17.348 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Boron tribromide Frequency Storage needed: 4538 in NPA, 5920 in NBO ( 917503888 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99990 -6.85672 2 B 1 S Val( 2S) 0.91455 -0.29279 3 B 1 S Ryd( 3S) 0.00341 0.69281 4 B 1 px Val( 2p) 0.78554 -0.06968 5 B 1 px Ryd( 3p) 0.01853 0.85362 6 B 1 py Val( 2p) 0.78555 -0.06966 7 B 1 py Ryd( 3p) 0.01853 0.85371 8 B 1 pz Val( 2p) 0.56571 -0.16381 9 B 1 pz Ryd( 3p) 0.00135 0.40781 10 B 1 dxy Ryd( 3d) 0.00403 1.31251 11 B 1 dxz Ryd( 3d) 0.00169 1.16253 12 B 1 dyz Ryd( 3d) 0.00169 1.16253 13 B 1 dx2y2 Ryd( 3d) 0.00403 1.31249 14 B 1 dz2 Ryd( 3d) 0.00156 1.31654 15 Br 2 S Val( 4S) 1.82608 -0.66765 16 Br 2 S Ryd( 5S) 0.00036 18.43318 17 Br 2 px Val( 4p) 1.92450 -0.30666 18 Br 2 px Ryd( 5p) 0.00080 0.59409 19 Br 2 py Val( 4p) 1.40145 -0.28355 20 Br 2 py Ryd( 5p) 0.00159 0.52024 21 Br 2 pz Val( 4p) 1.80927 -0.31082 22 Br 2 pz Ryd( 5p) 0.00058 0.50583 23 Br 3 S Val( 4S) 1.82609 -0.66766 24 Br 3 S Ryd( 5S) 0.00036 18.43317 25 Br 3 px Val( 4p) 1.47864 -0.28696 26 Br 3 px Ryd( 5p) 0.00148 0.53113 27 Br 3 py Val( 4p) 1.84732 -0.30325 28 Br 3 py Ryd( 5p) 0.00092 0.58318 29 Br 3 pz Val( 4p) 1.80928 -0.31082 30 Br 3 pz Ryd( 5p) 0.00058 0.50583 31 Br 4 S Val( 4S) 1.82608 -0.66766 32 Br 4 S Ryd( 5S) 0.00036 18.43314 33 Br 4 px Val( 4p) 1.58585 -0.29170 34 Br 4 px Ryd( 5p) 0.00132 0.54626 35 Br 4 py Val( 4p) 1.74012 -0.29851 36 Br 4 py Ryd( 5p) 0.00108 0.56805 37 Br 4 pz Val( 4p) 1.80927 -0.31082 38 Br 4 pz Ryd( 5p) 0.00058 0.50583 [ 84 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.10606 1.99990 3.05134 0.05482 5.10606 Br 2 0.03536 28.00000 6.96130 0.00333 34.96464 Br 3 0.03534 28.00000 6.96133 0.00333 34.96466 Br 4 0.03535 28.00000 6.96131 0.00333 34.96465 ======================================================================= * Total * 0.00000 85.99990 23.93528 0.06482 110.00000 Natural Population -------------------------------------------------------- Effective Core 84.00000 Core 1.99990 ( 99.9948% of 2) Valence 23.93528 ( 99.7303% of 24) Natural Minimal Basis 109.93518 ( 99.9411% of 110) Natural Rydberg Basis 0.06482 ( 0.0589% of 110) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.91)2p( 2.14)3p( 0.04)3d( 0.01) Br 2 [core]4S( 1.83)4p( 5.14) Br 3 [core]4S( 1.83)4p( 5.14) Br 4 [core]4S( 1.83)4p( 5.14) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 109.35261 0.64739 1 4 0 8 2 1 0.27 2(2) 1.90 109.35261 0.64739 1 4 0 8 2 1 0.27 3(1) 1.80 109.16250 0.83750 1 3 0 9 0 1 0.27 4(2) 1.80 109.16250 0.83750 1 3 0 9 0 1 0.27 5(1) 1.70 109.16250 0.83750 1 3 0 9 0 1 0.27 6(2) 1.70 109.16250 0.83750 1 3 0 9 0 1 0.27 7(1) 1.60 109.16250 0.83750 1 3 0 9 0 1 0.27 8(2) 1.60 109.16250 0.83750 1 3 0 9 0 1 0.27 9(1) 1.50 109.16250 0.83750 1 3 0 9 0 1 0.27 10(2) 1.50 109.16250 0.83750 1 3 0 9 0 1 0.27 11(1) 1.90 109.35261 0.64739 1 4 0 8 2 1 0.27 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Effective Core 84.00000 Core 1.99990 ( 99.995% of 2) Valence Lewis 23.35272 ( 97.303% of 24) ================== ============================ Total Lewis 109.35261 ( 99.411% of 110) ----------------------------------------------------- Valence non-Lewis 0.58898 ( 0.535% of 110) Rydberg non-Lewis 0.05841 ( 0.053% of 110) ================== ============================ Total non-Lewis 0.64739 ( 0.589% of 110) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99562) BD ( 1) B 1 -Br 2 ( 39.38%) 0.6276* B 1 s( 33.28%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5769 -0.0027 -0.0944 -0.0045 0.8089 0.0384 0.0000 0.0000 -0.0101 0.0000 0.0000 -0.0425 -0.0236 ( 60.62%) 0.7786*Br 2 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.1029 0.0039 -0.8814 -0.0335 0.0000 0.0000 2. (1.99562) BD ( 1) B 1 -Br 3 ( 39.38%) 0.6276* B 1 s( 33.28%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5769 -0.0027 0.7478 0.0355 -0.3227 -0.0153 0.0000 0.0000 -0.0318 0.0000 0.0000 0.0299 -0.0236 ( 60.62%) 0.7786*Br 3 s( 21.14%)p 3.73( 78.86%) 0.4596 0.0115 -0.8147 -0.0310 0.3517 0.0134 0.0000 0.0000 3. (1.99959) BD ( 1) B 1 -Br 4 ( 11.70%) 0.3420* B 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9967 -0.0487 0.0000 -0.0524 -0.0390 0.0000 0.0000 ( 88.30%) 0.9397*Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0084 4. (1.99561) BD ( 2) B 1 -Br 4 ( 39.38%) 0.6276* B 1 s( 33.28%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5769 -0.0027 -0.6533 -0.0310 -0.4862 -0.0231 0.0000 0.0000 0.0418 0.0000 0.0000 0.0125 -0.0236 ( 60.62%) 0.7786*Br 4 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.7119 0.0270 0.5298 0.0201 0.0000 0.0000 5. (1.99990) CR ( 1) B 1 s(100.00%) 1.0000 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 6. (1.98384) LP ( 1)Br 2 s( 78.86%)p 0.27( 21.14%) 0.8880 -0.0031 -0.0533 -0.0006 0.4567 0.0052 0.0000 0.0000 7. (1.93192) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9932 -0.0101 0.1159 -0.0012 0.0000 0.0000 8. (1.80948) LP ( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0107 9. (1.98385) LP ( 1)Br 3 s( 78.86%)p 0.27( 21.14%) 0.8880 -0.0031 0.4221 0.0048 -0.1822 -0.0021 0.0000 0.0000 10. (1.93193) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.3963 -0.0040 0.9181 -0.0093 0.0000 0.0000 11. (1.80949) LP ( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0107 12. (1.98385) LP ( 1)Br 4 s( 78.86%)p 0.27( 21.14%) 0.8880 -0.0031 -0.3688 -0.0042 -0.2745 -0.0031 0.0000 0.0000 13. (1.93193) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5970 0.0061 0.8022 -0.0082 0.0000 0.0000 14. (0.02019) RY*( 1) B 1 s( 0.00%)p 1.00( 93.13%)d 0.07( 6.87%) 0.0000 0.0000 0.0000 -0.0597 0.9632 0.0000 0.0002 0.0000 0.0000 -0.2463 0.0000 0.0000 0.0894 0.0000 15. (0.02019) RY*( 2) B 1 s( 0.00%)p 1.00( 93.14%)d 0.07( 6.86%) 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0597 0.9632 0.0000 0.0000 -0.0894 0.0000 0.0000 -0.2463 0.0000 16. (0.00410) RY*( 3) B 1 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0652 -0.0032 0.0000 0.8005 0.5958 0.0000 0.0000 17. (0.00344) RY*( 4) B 1 s( 99.92%)p 0.00( 0.00%)d 0.00( 0.08%) 0.0000 0.0035 0.9996 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 -0.0284 18. (0.00207) RY*( 5) B 1 s( 0.00%)p 1.00( 7.15%)d12.98( 92.85%) 0.0000 0.0000 -0.0001 0.0367 0.2487 0.0133 0.0903 0.0000 0.0000 0.9636 0.0000 0.0000 -0.0002 0.0000 19. (0.00207) RY*( 6) B 1 s( 0.00%)p 1.00( 7.15%)d12.98( 92.85%) 0.0000 0.0000 0.0002 -0.0133 -0.0903 0.0367 0.2486 0.0000 0.0000 0.0002 0.0000 0.0000 0.9636 0.0000 20. (0.00169) RY*( 7) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5971 0.8022 0.0000 0.0000 21. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00(100.00%) 22. (0.00001) RY*( 9) B 1 s( 0.25%)p 0.00( 0.00%)d99.99( 99.75%) 23. (0.00059) RY*( 1)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0019 0.0101 0.9935 0.0013 0.1136 0.0000 0.0000 24. (0.00056) RY*( 2)Br 2 s( 38.52%)p 1.60( 61.48%) -0.0101 0.6205 -0.0038 0.0878 0.0324 -0.7785 0.0000 0.0000 25. (0.00037) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0107 0.9999 26. (0.00003) RY*( 4)Br 2 s( 61.48%)p 0.63( 38.52%) 27. (0.00059) RY*( 1)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0013 -0.0040 -0.3977 -0.0094 -0.9175 0.0000 0.0000 28. (0.00056) RY*( 2)Br 3 s( 38.51%)p 1.60( 61.49%) -0.0101 0.6205 0.0299 -0.7185 -0.0129 0.3123 0.0000 0.0000 29. (0.00037) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0107 0.9999 30. (0.00003) RY*( 4)Br 3 s( 61.49%)p 0.63( 38.51%) 31. (0.00059) RY*( 1)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0008 0.0060 0.5978 -0.0082 -0.8015 0.0000 0.0000 32. (0.00056) RY*( 2)Br 4 s( 38.52%)p 1.60( 61.48%) -0.0101 0.6205 -0.0262 0.6277 -0.0194 0.4688 0.0000 0.0000 33. (0.00038) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 1.0000 34. (0.00003) RY*( 4)Br 4 s( 61.48%)p 0.63( 38.52%) 35. (0.07148) BD*( 1) B 1 -Br 2 ( 60.62%) 0.7786* B 1 s( 33.28%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5769 -0.0027 -0.0944 -0.0045 0.8089 0.0384 0.0000 0.0000 -0.0101 0.0000 0.0000 -0.0425 -0.0236 ( 39.38%) -0.6276*Br 2 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.1029 0.0039 -0.8814 -0.0335 0.0000 0.0000 36. (0.07148) BD*( 1) B 1 -Br 3 ( 60.62%) 0.7786* B 1 s( 33.28%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5769 -0.0027 0.7478 0.0355 -0.3227 -0.0153 0.0000 0.0000 -0.0318 0.0000 0.0000 0.0299 -0.0236 ( 39.38%) -0.6276*Br 3 s( 21.14%)p 3.73( 78.86%) 0.4596 0.0115 -0.8147 -0.0310 0.3517 0.0134 0.0000 0.0000 37. (0.37453) BD*( 1) B 1 -Br 4 ( 88.30%) 0.9397* B 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9967 -0.0487 0.0000 -0.0524 -0.0390 0.0000 0.0000 ( 11.70%) -0.3420*Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0084 38. (0.07148) BD*( 2) B 1 -Br 4 ( 60.62%) 0.7786* B 1 s( 33.28%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5769 -0.0027 -0.6533 -0.0310 -0.4862 -0.0231 0.0000 0.0000 0.0418 0.0000 0.0000 0.0125 -0.0236 ( 39.38%) -0.6276*Br 4 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.7119 0.0270 0.5298 0.0201 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 3. BD ( 1) B 1 -Br 4 90.0 216.7 0.0 0.0 90.0 0.0 0.0 90.0 7. LP ( 2)Br 2 -- -- 90.0 6.7 -- -- -- -- 8. LP ( 3)Br 2 -- -- 0.0 0.0 -- -- -- -- 10. LP ( 2)Br 3 -- -- 90.0 66.7 -- -- -- -- 11. LP ( 3)Br 3 -- -- 0.0 0.0 -- -- -- -- 13. LP ( 2)Br 4 -- -- 90.0 126.7 -- -- -- -- 37. BD*( 1) B 1 -Br 4 90.0 216.7 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 3. BD ( 1) B 1 -Br 4 / 37. BD*( 1) B 1 -Br 4 0.66 0.22 0.012 6. LP ( 1)Br 2 / 15. RY*( 2) B 1 8.76 1.49 0.102 6. LP ( 1)Br 2 / 17. RY*( 4) B 1 0.89 1.32 0.031 6. LP ( 1)Br 2 / 19. RY*( 6) B 1 0.55 1.94 0.029 6. LP ( 1)Br 2 / 24. RY*( 2)Br 2 2.40 7.01 0.116 6. LP ( 1)Br 2 / 26. RY*( 4)Br 2 2.42 13.19 0.160 6. LP ( 1)Br 2 / 36. BD*( 1) B 1 -Br 3 1.02 0.80 0.026 6. LP ( 1)Br 2 / 38. BD*( 2) B 1 -Br 4 1.02 0.80 0.026 7. LP ( 2)Br 2 / 14. RY*( 1) B 1 4.51 1.17 0.066 7. LP ( 2)Br 2 / 28. RY*( 2)Br 3 1.48 6.69 0.090 7. LP ( 2)Br 2 / 30. RY*( 4)Br 3 1.24 12.86 0.115 7. LP ( 2)Br 2 / 32. RY*( 2)Br 4 1.48 6.69 0.090 7. LP ( 2)Br 2 / 34. RY*( 4)Br 4 1.24 12.86 0.115 7. LP ( 2)Br 2 / 36. BD*( 1) B 1 -Br 3 10.68 0.47 0.063 7. LP ( 2)Br 2 / 38. BD*( 2) B 1 -Br 4 10.68 0.47 0.063 8. LP ( 3)Br 2 / 20. RY*( 7) B 1 0.72 1.47 0.031 8. LP ( 3)Br 2 / 37. BD*( 1) B 1 -Br 4 33.91 0.19 0.074 9. LP ( 1)Br 3 / 14. RY*( 1) B 1 7.48 1.49 0.095 9. LP ( 1)Br 3 / 15. RY*( 2) B 1 1.40 1.49 0.041 9. LP ( 1)Br 3 / 17. RY*( 4) B 1 0.89 1.32 0.031 9. LP ( 1)Br 3 / 28. RY*( 2)Br 3 2.40 7.01 0.116 9. LP ( 1)Br 3 / 30. RY*( 4)Br 3 2.42 13.19 0.160 9. LP ( 1)Br 3 / 35. BD*( 1) B 1 -Br 2 1.02 0.80 0.026 9. LP ( 1)Br 3 / 38. BD*( 2) B 1 -Br 4 1.02 0.80 0.026 10. LP ( 2)Br 3 / 14. RY*( 1) B 1 0.72 1.17 0.026 10. LP ( 2)Br 3 / 15. RY*( 2) B 1 3.86 1.17 0.061 10. LP ( 2)Br 3 / 24. RY*( 2)Br 2 1.48 6.69 0.090 10. LP ( 2)Br 3 / 26. RY*( 4)Br 2 1.24 12.86 0.115 10. LP ( 2)Br 3 / 32. RY*( 2)Br 4 1.48 6.69 0.090 10. LP ( 2)Br 3 / 34. RY*( 4)Br 4 1.24 12.86 0.115 10. LP ( 2)Br 3 / 35. BD*( 1) B 1 -Br 2 10.68 0.47 0.063 10. LP ( 2)Br 3 / 38. BD*( 2) B 1 -Br 4 10.68 0.47 0.063 11. LP ( 3)Br 3 / 20. RY*( 7) B 1 0.72 1.47 0.031 11. LP ( 3)Br 3 / 37. BD*( 1) B 1 -Br 4 33.90 0.19 0.074 12. LP ( 1)Br 4 / 14. RY*( 1) B 1 5.72 1.49 0.083 12. LP ( 1)Br 4 / 15. RY*( 2) B 1 3.16 1.49 0.061 12. LP ( 1)Br 4 / 17. RY*( 4) B 1 0.89 1.32 0.031 12. LP ( 1)Br 4 / 18. RY*( 5) B 1 0.53 1.94 0.029 12. LP ( 1)Br 4 / 32. RY*( 2)Br 4 2.40 7.01 0.116 12. LP ( 1)Br 4 / 34. RY*( 4)Br 4 2.42 13.19 0.160 12. LP ( 1)Br 4 / 35. BD*( 1) B 1 -Br 2 1.02 0.80 0.026 12. LP ( 1)Br 4 / 36. BD*( 1) B 1 -Br 3 1.02 0.80 0.026 13. LP ( 2)Br 4 / 14. RY*( 1) B 1 1.63 1.17 0.039 13. LP ( 2)Br 4 / 15. RY*( 2) B 1 2.95 1.17 0.053 13. LP ( 2)Br 4 / 24. RY*( 2)Br 2 1.48 6.69 0.090 13. LP ( 2)Br 4 / 26. RY*( 4)Br 2 1.24 12.86 0.115 13. LP ( 2)Br 4 / 28. RY*( 2)Br 3 1.48 6.69 0.090 13. LP ( 2)Br 4 / 30. RY*( 4)Br 3 1.24 12.86 0.115 13. LP ( 2)Br 4 / 35. BD*( 1) B 1 -Br 2 10.68 0.47 0.063 13. LP ( 2)Br 4 / 36. BD*( 1) B 1 -Br 3 10.68 0.47 0.063 37. BD*( 1) B 1 -Br 4 / 16. RY*( 3) B 1 1.55 1.28 0.091 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (BBr3) 1. BD ( 1) B 1 -Br 2 1.99562 -0.62134 2. BD ( 1) B 1 -Br 3 1.99562 -0.62133 3. BD ( 1) B 1 -Br 4 1.99959 -0.34447 37(g) 4. BD ( 2) B 1 -Br 4 1.99561 -0.62134 5. CR ( 1) B 1 1.99990 -6.85669 6. LP ( 1)Br 2 1.98384 -0.63024 15(v),26(g),24(g),36(v) 38(v),17(v),19(v) 7. LP ( 2)Br 2 1.93192 -0.30691 36(v),38(v),14(v),32(r) 28(r),30(r),34(r) 8. LP ( 3)Br 2 1.80948 -0.31109 37(v),20(v) 9. LP ( 1)Br 3 1.98385 -0.63025 14(v),30(g),28(g),15(v) 35(v),38(v),17(v) 10. LP ( 2)Br 3 1.93193 -0.30691 35(v),38(v),15(v),24(r) 32(r),26(r),34(r),14(v) 11. LP ( 3)Br 3 1.80949 -0.31109 37(v),20(v) 12. LP ( 1)Br 4 1.98385 -0.63024 14(v),15(v),34(g),32(g) 35(v),36(v),17(v),18(v) 13. LP ( 2)Br 4 1.93193 -0.30691 35(v),36(v),15(v),14(v) 28(r),24(r),26(r),30(r) 14. RY*( 1) B 1 0.02019 0.86441 15. RY*( 2) B 1 0.02019 0.86450 16. RY*( 3) B 1 0.00410 1.15688 17. RY*( 4) B 1 0.00344 0.68824 18. RY*( 5) B 1 0.00207 1.31413 19. RY*( 6) B 1 0.00207 1.31412 20. RY*( 7) B 1 0.00169 1.16253 21. RY*( 8) B 1 0.00000 0.40764 22. RY*( 9) B 1 0.00001 1.32033 23. RY*( 1)Br 2 0.00059 0.59509 24. RY*( 2)Br 2 0.00056 6.37969 25. RY*( 3)Br 2 0.00037 0.50610 26. RY*( 4)Br 2 0.00003 12.55604 27. RY*( 1)Br 3 0.00059 0.59506 28. RY*( 2)Br 3 0.00056 6.37913 29. RY*( 3)Br 3 0.00037 0.50610 30. RY*( 4)Br 3 0.00003 12.55660 31. RY*( 1)Br 4 0.00059 0.59503 32. RY*( 2)Br 4 0.00056 6.38010 33. RY*( 3)Br 4 0.00038 0.50606 34. RY*( 4)Br 4 0.00003 12.55563 35. BD*( 1) B 1 -Br 2 0.07148 0.16525 36. BD*( 1) B 1 -Br 3 0.07148 0.16524 37. BD*( 1) B 1 -Br 4 0.37453 -0.12456 16(g) 38. BD*( 2) B 1 -Br 4 0.07148 0.16525 ------------------------------- Total Lewis 109.35261 ( 99.4115%) Valence non-Lewis 0.58898 ( 0.5354%) Rydberg non-Lewis 0.05841 ( 0.0531%) ------------------------------- Total unit 1 110.00000 (100.0000%) Charge unit 1 0.00000 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.0398 -0.0002 -0.0001 -0.0001 2.1413 3.6716 Low frequencies --- 155.9081 155.9799 267.7043 Diagonal vibrational polarizability: 14.8789390 14.8816356 0.6890244 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A' A' Frequencies -- 155.9081 155.9799 267.7043 Red. masses -- 68.4237 68.4402 78.9183 Frc consts -- 0.9799 0.9811 3.3323 IR Inten -- 0.0862 0.0846 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.18 -0.35 0.00 -0.35 0.18 0.00 0.00 0.00 0.00 2 35 0.36 -0.38 0.00 0.42 0.34 0.00 -0.07 0.57 0.00 3 35 0.18 0.52 0.00 -0.49 0.16 0.00 0.53 -0.23 0.00 4 35 -0.51 -0.08 0.00 0.12 -0.53 0.00 -0.46 -0.34 0.00 4 5 6 A" A' A' Frequencies -- 377.6100 762.5901 762.7582 Red. masses -- 11.4470 11.7074 11.7070 Frc consts -- 0.9617 4.0114 4.0130 IR Inten -- 3.6508 319.5851 319.5889 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 1.00 0.65 0.75 0.00 0.75 -0.65 0.00 2 35 0.00 0.00 -0.05 0.00 -0.06 0.00 -0.01 0.06 0.00 3 35 0.00 0.00 -0.05 -0.03 0.00 0.00 -0.07 0.03 0.00 4 35 0.00 0.00 -0.05 -0.06 -0.05 0.00 -0.02 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Molecular mass: 247.76431 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1581.054071581.182653162.23673 X -0.33987 0.94047 0.00000 Y 0.94047 0.33987 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05478 0.05478 0.02739 Rotational constants (GHZ): 1.14148 1.14139 0.57072 Zero-point vibrational energy 14848.9 (Joules/Mol) 3.54898 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.32 224.42 385.17 543.30 1097.20 (Kelvin) 1097.44 Zero-point correction= 0.005656 (Hartree/Particle) Thermal correction to Energy= 0.010728 Thermal correction to Enthalpy= 0.011672 Thermal correction to Gibbs Free Energy= -0.026912 Sum of electronic and zero-point Energies= -64.430795 Sum of electronic and thermal Energies= -64.425723 Sum of electronic and thermal Enthalpies= -64.424779 Sum of electronic and thermal Free Energies= -64.463363 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.732 14.432 81.207 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.423 Rotational 0.889 2.981 30.448 Vibrational 4.954 8.471 8.336 Vibration 1 0.620 1.896 2.599 Vibration 2 0.620 1.896 2.598 Vibration 3 0.673 1.732 1.611 Vibration 4 0.748 1.518 1.049 Q Log10(Q) Ln(Q) Total Bot 0.239085D+13 12.378552 28.502668 Total V=0 0.954931D+15 14.979972 34.492660 Vib (Bot) 0.154964D-01 -1.809770 -4.167149 Vib (Bot) 1 0.129831D+01 0.113378 0.261063 Vib (Bot) 2 0.129768D+01 0.113169 0.260581 Vib (Bot) 3 0.722764D+00 -0.141004 -0.324673 Vib (Bot) 4 0.479614D+00 -0.319108 -0.734773 Vib (V=0) 0.618943D+01 0.791651 1.822843 Vib (V=0) 1 0.189126D+01 0.276751 0.637244 Vib (V=0) 2 0.189068D+01 0.276617 0.636935 Vib (V=0) 3 0.137886D+01 0.139519 0.321254 Vib (V=0) 4 0.119284D+01 0.076583 0.176339 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.153290D+09 8.185513 18.847841 Rotational 0.100649D+07 6.002808 13.821976 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000017656 -0.000017698 0.000000000 2 35 -0.000004638 -0.000007258 0.000000000 3 35 -0.000011578 0.000026547 0.000000000 4 35 -0.000001440 -0.000001592 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026547 RMS 0.000011338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.22582 Y1 -0.00005 0.22580 Z1 0.00000 0.00000 0.05677 X2 -0.02096 0.01293 0.00000 0.02846 Y2 0.01290 -0.12960 0.00000 -0.01682 0.17034 Z2 0.00000 0.00000 -0.01894 0.00000 0.00000 X3 -0.11356 0.04063 0.00000 -0.00715 0.01377 Y3 0.04063 -0.03695 0.00000 0.01890 -0.01696 Z3 0.00000 0.00000 -0.01890 0.00000 0.00000 X4 -0.09130 -0.05350 0.00000 -0.00035 -0.00985 Y4 -0.05347 -0.05925 0.00000 -0.01500 -0.02378 Z4 0.00000 0.00000 -0.01893 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00635 X3 0.00000 0.14938 Y3 0.00000 -0.05304 0.04937 Z3 0.00629 0.00000 0.00000 0.00631 X4 0.00000 -0.02867 -0.00649 0.00000 0.12032 Y4 0.00000 -0.00136 0.00454 0.00000 0.06984 Z4 0.00630 0.00000 0.00000 0.00630 0.00000 Y4 Z4 Y4 0.07849 Z4 0.00000 0.00632 ITU= 0 Eigenvalues --- 0.06334 0.06341 0.07532 0.21403 0.35210 Eigenvalues --- 0.35219 Angle between quadratic step and forces= 45.60 degrees. ClnCor: largest displacement from symmetrization is 6.93D-14 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.97D-31 for atom 3. TrRot= -0.000001 0.000005 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00002 0.00000 0.00004 0.00003 0.00003 Y1 0.00008 -0.00002 0.00000 -0.00014 -0.00013 -0.00006 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -0.42375 0.00000 0.00000 0.00007 0.00007 -0.42368 Y2 3.63008 -0.00001 0.00000 -0.00012 -0.00012 3.62996 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.35551 -0.00001 0.00000 0.00002 0.00002 3.35553 Y3 -1.44814 0.00003 0.00000 0.00018 0.00018 -1.44795 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -2.93176 0.00000 0.00000 -0.00012 -0.00012 -2.93188 Y4 -2.18195 0.00000 0.00000 0.00006 0.00006 -2.18189 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000184 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-4.111600D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-132-1-11\Freq\RB3LYP\Gen\B1Br3\SCAN-USER-1\22-May-2018\0\ \# freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=read \\Boron tribromide Frequency\\0,1\B,0.,0.000041,0.\Br,-0.224239,1.9209 55,0.\Br,1.77566,-0.766321,0.\Br,-1.551421,-1.15464,0.\\Version=ES64L- G09RevD.01\State=1-A'\HF=-64.4364508\RMSD=1.957e-09\RMSF=1.134e-05\Zer oPoint=0.0056557\Thermal=0.010728\Dipole=-0.0000079,0.0000519,0.\Dipol eDeriv=1.8376426,0.0000422,0.,-0.0000547,1.8376961,0.,0.,0.,0.1984855, -0.197844,0.0980262,0.,0.098157,-1.0272347,0.,0.,0.,-0.0661597,-0.9049 206,0.310055,0.,0.3100382,-0.3201643,0.,0.,0.,-0.066159,-0.7348779,-0. 4081234,0.,-0.4081405,-0.4902971,0.,0.,0.,-0.0661668\Polar=62.7645592, -0.0007876,62.7674349,0.,0.,14.6452629\PG=CS [SG(B1Br3)]\NImag=0\\0.22 581501,-0.00005402,0.22579556,0.,0.,0.05676736,-0.02095706,0.01292663, 0.,0.02846278,0.01289862,-0.12959669,0.,-0.01682449,0.17033565,0.,0.,- 0.01894022,0.,0.,0.00634597,-0.11355817,0.04062585,0.,-0.00715393,0.01 377202,0.,0.14937869,0.04062970,-0.03695117,0.,0.01890042,-0.01695644, 0.,-0.05303714,0.04936554,0.,0.,-0.01890154,0.,0.,0.00629149,0.,0.,0.0 0630883,-0.09129979,-0.05349847,0.,-0.00035180,-0.00984614,0.,-0.02866 660,-0.00649298,0.,0.12031818,-0.05347430,-0.05924770,0.,-0.01500256,- 0.02378252,0.,-0.00136073,0.00454207,0.,0.06983759,0.07848816,0.,0.,-0 .01892560,0.,0.,0.00630276,0.,0.,0.00630123,0.,0.,0.00632162\\-0.00001 766,0.00001770,0.,0.00000464,0.00000726,0.,0.00001158,-0.00002655,0.,0 .00000144,0.00000159,0.\\\@ ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 24.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Tue May 22 18:40:07 2018.