Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10047167/Gau-13564.inp" -scrdir="/home/scan-user-1/run/10047167/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13565. 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 10-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1674207.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; ---------------- mw_BBr3_freq_opt ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00005 0. Br -0.85913 1.73272 0. Br 1.93009 -0.12241 0. Br -1.07096 -1.61031 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 0.000054 0.000000 2 35 0 -0.859128 1.732716 0.000000 3 35 0 1.930086 -0.122411 0.000000 4 35 0 -1.070958 -1.610313 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.933964 0.000000 3 Br 1.933967 3.349808 0.000000 4 Br 1.933968 3.349734 3.349644 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 0.000054 0.000000 2 35 0 -0.859128 1.732716 0.000000 3 35 0 1.930086 -0.122411 0.000000 4 35 0 -1.070958 -1.610313 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1414963 1.1413677 0.5707160 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 51.9528790142 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) = -64.4364494329 A.U. after 12 cycles NFock= 12 Conv=0.33D-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 4.87D+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 5.49D-01. 12 vectors produced by pass 2 Test12= 2.17D-15 6.67D-09 XBig12= 4.47D-02 1.00D-01. 12 vectors produced by pass 3 Test12= 2.17D-15 6.67D-09 XBig12= 7.83D-05 3.03D-03. 12 vectors produced by pass 4 Test12= 2.17D-15 6.67D-09 XBig12= 1.44D-07 9.91D-05. 8 vectors produced by pass 5 Test12= 2.17D-15 6.67D-09 XBig12= 2.82D-10 4.80D-06. 3 vectors produced by pass 6 Test12= 2.17D-15 6.67D-09 XBig12= 1.44D-13 8.93D-08. InvSVY: IOpt=1 It= 1 EMax= 1.22D-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 0.07168 0.07170 0.39368 Alpha virt. eigenvalues -- 0.40500 0.40501 0.44410 0.45355 0.45356 Alpha virt. eigenvalues -- 0.46289 0.50985 0.50986 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 19.13248 19.13256 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 0.00000 -0.00001 0.33060 3 2PX 0.00000 0.00000 -0.07352 -0.12408 0.00000 4 2PY 0.00000 -0.00001 0.12409 -0.07351 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01734 0.07863 0.00000 0.00000 0.25525 7 3PX 0.00000 0.00000 0.00152 0.00255 0.00000 8 3PY 0.00000 0.00000 -0.00256 0.00151 0.00000 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 -0.01312 -0.01482 0.00000 14 4D-2 0.00000 0.00000 -0.01482 0.01312 0.00000 15 2 Br 1S -0.00013 0.14149 0.22488 -0.01680 -0.08656 16 2S 0.00203 0.36239 0.59569 -0.04451 -0.27755 17 3PX -0.00028 0.02943 0.02670 -0.01178 0.09463 18 3PY 0.00057 -0.05935 -0.05568 -0.00069 -0.19084 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PX 0.00049 0.01021 0.01121 -0.00973 0.05278 21 4PY -0.00100 -0.02059 -0.02426 -0.00260 -0.10643 22 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3 Br 1S -0.00013 0.14149 -0.12699 -0.18636 -0.08656 24 2S 0.00203 0.36238 -0.33638 -0.49364 -0.27755 25 3PX 0.00063 -0.06611 0.03537 0.05067 -0.21257 26 3PY -0.00004 0.00419 0.00677 -0.00936 0.01349 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PX -0.00111 -0.02293 0.01557 0.02174 -0.11855 29 4PY 0.00007 0.00145 0.00721 -0.00696 0.00753 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 4 Br 1S -0.00013 0.14150 -0.09789 0.20315 -0.08656 32 2S 0.00203 0.36241 -0.25930 0.53812 -0.27755 33 3PX -0.00035 0.03669 -0.02305 0.02695 0.11795 34 3PY -0.00053 0.05516 -0.01695 0.04906 0.17736 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PX 0.00062 0.01273 -0.01387 0.00979 0.06578 37 4PY 0.00093 0.01913 -0.00475 0.02247 0.09892 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 0.00000 0.00000 0.00000 -0.00001 3 2PX 0.18910 -0.29301 0.00000 -0.06928 -0.07249 4 2PY -0.29302 -0.18910 0.00000 0.07248 -0.06928 5 2PZ 0.00000 0.00000 0.25073 0.00000 0.00000 6 3S 0.00000 -0.00001 0.00000 0.00000 0.00001 7 3PX 0.06619 -0.10258 0.00000 0.05268 0.05513 8 3PY -0.10257 -0.06621 0.00000 -0.05512 0.05268 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 0.00983 -0.01029 0.00000 -0.03433 -0.02441 14 4D-2 0.01029 0.00984 0.00000 -0.02441 0.03433 15 2 Br 1S 0.06480 0.00734 0.00000 0.00137 -0.00043 16 2S 0.23405 0.02652 0.00000 0.03153 -0.00984 17 3PX -0.13609 -0.16389 0.00000 0.20173 0.32203 18 3PY 0.31620 -0.03780 0.00000 -0.13172 0.23201 19 3PZ 0.00000 0.00000 0.27208 0.00000 0.00000 20 4PX -0.08993 -0.11425 0.00000 0.18496 0.29367 21 4PY 0.21062 -0.02774 0.00000 -0.12192 0.21230 22 4PZ 0.00000 0.00000 0.21561 0.00000 0.00000 23 3 Br 1S -0.03876 0.05244 0.00000 -0.00105 -0.00097 24 2S -0.14000 0.18943 0.00000 -0.02429 -0.02239 25 3PX -0.21358 0.27145 0.00000 0.14200 0.16623 26 3PY -0.11913 -0.11529 0.00000 -0.28757 0.29162 27 3PZ 0.00000 0.00000 0.27206 0.00000 0.00000 28 4PX -0.14236 0.18034 0.00000 0.13107 0.15306 29 4PY -0.08396 -0.08017 0.00000 -0.26257 0.26610 30 4PZ 0.00000 0.00000 0.21560 0.00000 0.00000 31 4 Br 1S -0.02604 -0.05979 0.00000 -0.00032 0.00140 32 2S -0.09407 -0.21595 0.00000 -0.00725 0.03223 33 3PX 0.20220 0.12088 0.00000 0.30680 0.19238 34 3PY 0.03144 0.30050 0.00000 -0.26131 0.12693 35 3PZ 0.00000 0.00000 0.27207 0.00000 0.00000 36 4PX 0.13899 0.07845 0.00000 0.27981 0.17667 37 4PY 0.01792 0.20118 0.00000 -0.23888 0.11747 38 4PZ 0.00000 0.00000 0.21560 0.00000 0.00000 11 12 13 14 15 O O O V V Eigenvalues -- -0.32051 -0.32051 -0.29605 -0.08464 -0.00984 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 -0.19895 2 2S 0.00000 0.00000 -0.00001 0.00000 0.30216 3 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00003 5 2PZ -0.00001 0.00000 0.00000 0.55866 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 1.61411 7 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.00001 0.00000 0.00007 9 3PZ 0.00000 0.00000 0.00000 0.63163 0.00000 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.01031 11 4D+1 -0.01659 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-0.08395 0.00000 21 22 23 24 25 21 4PY 0.27482 22 4PZ 0.00000 0.47251 23 3 Br 1S 0.00034 0.00000 0.16524 24 2S -0.01002 0.00000 0.45083 1.24353 25 3PX -0.02926 0.00000 0.03463 0.14456 0.44192 26 3PY 0.04954 0.00000 -0.00220 -0.00918 0.01186 27 3PZ 0.00000 -0.08395 0.00000 0.00000 0.00000 28 4PX -0.01734 0.00000 0.03135 0.11220 0.30445 29 4PY 0.05424 0.00000 -0.00199 -0.00713 0.01653 30 4PZ 0.00000 -0.09680 0.00000 0.00000 0.00000 31 4 Br 1S 0.00931 0.00000 -0.00009 0.00048 0.01080 32 2S 0.04175 0.00000 0.00048 0.00334 0.03788 33 3PX -0.02148 0.00000 -0.01824 -0.08433 0.08900 34 3PY 0.12871 0.00000 0.00031 0.01655 0.03043 35 3PZ 0.00000 -0.08395 0.00000 0.00000 0.00000 36 4PX -0.02792 0.00000 -0.01139 -0.05833 0.10337 37 4PY 0.13265 0.00000 0.00111 0.01751 0.02243 38 4PZ 0.00000 -0.09680 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.62776 27 3PZ 0.00000 0.57498 28 4PX 0.01653 0.00000 0.21820 29 4PY 0.56376 0.00000 0.01851 0.50872 30 4PZ 0.00000 0.51986 0.00000 0.00000 0.47252 31 4 Br 1S 0.01471 0.00000 0.00602 0.00974 0.00000 32 2S 0.07714 0.00000 0.02137 0.05703 0.00000 33 3PX 0.05984 0.00000 0.10774 0.07152 0.00000 34 3PY 0.02034 0.00000 0.01911 0.03192 0.00000 35 3PZ 0.00000 -0.06543 0.00000 0.00000 -0.08396 36 4PX 0.07483 0.00000 0.11067 0.08036 0.00000 37 4PY 0.03629 0.00000 0.01018 0.04181 0.00000 38 4PZ 0.00000 -0.08395 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 -0.01922 -0.08022 0.57105 34 3PY -0.02889 -0.12062 -0.08638 0.49861 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.57498 36 4PX -0.01739 -0.06226 0.48465 -0.12053 0.00000 37 4PY -0.02616 -0.09362 -0.12053 0.38357 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.51986 36 37 38 36 4PX 0.42011 37 4PY -0.13505 0.30684 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 0.30495 4 2PY 0.00000 0.00000 0.00000 0.30494 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.12573 6 3S -0.02609 0.16790 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.04303 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 0.00051 0.00208 0.00000 16 2S 0.00039 -0.00805 0.00064 0.00260 0.00000 17 3PX -0.00018 0.00562 0.00014 0.01662 0.00000 18 3PY -0.00073 0.02288 0.01662 0.04537 0.00000 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00772 20 4PX -0.00074 0.00789 -0.00266 0.01565 0.00000 21 4PY -0.00302 0.03209 0.01565 0.03295 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.00000 0.01806 23 3 Br 1S 0.00000 -0.00018 0.00259 0.00001 0.00000 24 2S 0.00039 -0.00805 0.00323 0.00001 0.00000 25 3PX -0.00090 0.02839 0.07602 0.00042 0.00000 26 3PY 0.00000 0.00011 0.00042 0.00190 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00772 28 4PX -0.00374 0.03982 0.05958 0.00039 0.00000 29 4PY -0.00002 0.00016 0.00039 0.00122 0.00000 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.01806 31 4 Br 1S 0.00000 -0.00018 0.00080 0.00180 0.00000 32 2S 0.00039 -0.00805 0.00099 0.00225 0.00000 33 3PX -0.00028 0.00874 0.00262 0.02231 0.00000 34 3PY -0.00063 0.01976 0.02231 0.03151 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00772 36 4PX -0.00115 0.01226 -0.00158 0.02100 0.00000 37 4PY -0.00261 0.02772 0.02101 0.02116 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 0.04146 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 -0.00124 -0.00506 0.00000 0.00012 16 2S -0.02974 -0.00715 -0.02908 0.00000 0.00017 17 3PX 0.00530 0.00604 0.01106 0.00000 0.00027 18 3PY 0.02155 0.01106 0.00395 0.00000 0.00108 19 3PZ 0.00000 0.00000 0.00000 0.01686 0.00000 20 4PX 0.00682 0.01708 0.01277 0.00000 0.00004 21 4PY 0.02772 0.01277 0.00062 0.00000 0.00018 22 4PZ 0.00000 0.00000 0.00000 0.03188 0.00000 23 3 Br 1S -0.00400 -0.00628 -0.00003 0.00000 0.00012 24 2S -0.02974 -0.03609 -0.00015 0.00000 0.00017 25 3PX 0.02674 0.01407 0.00028 0.00000 0.00134 26 3PY 0.00011 0.00028 0.01749 0.00000 0.00001 27 3PZ 0.00000 0.00000 0.00000 0.01685 0.00000 28 4PX 0.03439 0.00781 0.00032 0.00000 0.00022 29 4PY 0.00014 0.00032 0.03478 0.00000 0.00000 30 4PZ 0.00000 0.00000 0.00000 0.03188 0.00000 31 4 Br 1S -0.00400 -0.00193 -0.00437 0.00000 0.00012 32 2S -0.02974 -0.01111 -0.02512 0.00000 0.00017 33 3PX 0.00823 0.00187 0.01485 0.00000 0.00041 34 3PY 0.01861 0.01485 0.00054 0.00000 0.00093 35 3PZ 0.00000 0.00000 0.00000 0.01686 0.00000 36 4PX 0.01059 0.00973 0.01715 0.00000 0.00007 37 4PY 0.02394 0.01714 -0.00078 0.00000 0.00016 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 0.00028 0.00048 0.16524 16 2S 0.00000 0.00000 0.00077 0.00133 0.32533 17 3PX 0.00000 0.00000 0.00318 -0.00013 0.00000 18 3PY 0.00000 0.00000 0.00047 0.00472 0.00000 19 3PZ 0.00043 0.00175 0.00000 0.00000 0.00000 20 4PX 0.00000 0.00000 0.00284 0.00030 0.00000 21 4PY 0.00000 0.00000 -0.00004 0.00197 0.00000 22 4PZ 0.00064 0.00262 0.00000 0.00000 0.00000 23 3 Br 1S 0.00000 0.00000 0.00075 0.00001 0.00000 24 2S 0.00000 0.00000 0.00207 0.00003 0.00000 25 3PX 0.00000 0.00000 0.00570 0.00017 0.00000 26 3PY 0.00000 0.00000 0.00013 0.00225 0.00000 27 3PZ 0.00218 0.00001 0.00000 0.00000 0.00000 28 4PX 0.00000 0.00000 0.00147 0.00008 -0.00015 29 4PY 0.00000 0.00000 0.00010 0.00343 -0.00022 30 4PZ 0.00325 0.00001 0.00000 0.00000 0.00000 31 4 Br 1S 0.00000 0.00000 0.00011 0.00065 0.00000 32 2S 0.00000 0.00000 0.00031 0.00179 0.00000 33 3PX 0.00000 0.00000 0.00300 0.00045 0.00000 34 3PY 0.00000 0.00000 -0.00011 0.00491 0.00000 35 3PZ 0.00067 0.00151 0.00000 0.00000 0.00000 36 4PX 0.00000 0.00000 0.00296 -0.00003 0.00001 37 4PY 0.00000 0.00000 0.00028 0.00187 -0.00038 38 4PZ 0.00100 0.00226 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 1.24352 17 3PX 0.00000 0.59155 18 3PY 0.00000 0.00000 0.47814 19 3PZ 0.00000 0.00000 0.00000 0.57498 20 4PX 0.00000 0.34877 0.00000 0.00000 0.45207 21 4PY 0.00000 0.00000 0.24125 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 -0.00036 24 2S 0.00007 -0.00079 0.00004 0.00000 -0.00544 25 3PX -0.00026 -0.00013 -0.00005 0.00000 -0.00444 26 3PY -0.00050 -0.00008 -0.00002 0.00000 -0.00323 27 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 28 4PX -0.00127 -0.00469 -0.00107 0.00000 -0.01758 29 4PY -0.00357 -0.00315 -0.00072 0.00000 -0.01411 30 4PZ 0.00000 0.00000 0.00000 -0.00086 0.00000 31 4 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 32 2S 0.00007 -0.00004 -0.00071 0.00000 -0.00030 33 3PX 0.00003 0.00000 0.00000 0.00000 0.00011 34 3PY -0.00078 0.00000 -0.00027 0.00000 -0.00017 35 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 36 4PX 0.00027 0.00011 0.00009 0.00000 0.00123 37 4PY -0.00510 -0.00020 -0.00963 0.00000 -0.00093 38 4PZ 0.00000 0.00000 0.00000 -0.00086 0.00000 21 22 23 24 25 21 4PY 0.27482 22 4PZ 0.00000 0.47251 23 3 Br 1S -0.00001 0.00000 0.16524 24 2S 0.00060 0.00000 0.32533 1.24353 25 3PX -0.00116 0.00000 0.00000 0.00000 0.44192 26 3PY -0.00080 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 -0.00086 0.00000 0.00000 0.00000 28 4PX -0.00280 0.00000 0.00000 0.00000 0.20690 29 4PY -0.00238 0.00000 0.00000 0.00000 0.00000 30 4PZ 0.00000 -0.00613 0.00000 0.00000 0.00000 31 4 Br 1S -0.00035 0.00000 0.00000 0.00000 0.00000 32 2S -0.00453 0.00000 0.00000 0.00007 -0.00037 33 3PX 0.00012 0.00000 0.00000 -0.00083 -0.00017 34 3PY -0.00968 0.00000 0.00000 0.00008 -0.00003 35 3PZ 0.00000 -0.00086 0.00000 0.00000 0.00000 36 4PX 0.00062 0.00000 -0.00039 -0.00568 -0.00606 37 4PY -0.03779 0.00000 0.00002 0.00085 -0.00077 38 4PZ 0.00000 -0.00613 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.62776 27 3PZ 0.00000 0.57498 28 4PX 0.00000 0.00000 0.21820 29 4PY 0.38313 0.00000 0.00000 0.50872 30 4PZ 0.00000 0.35329 0.00000 0.00000 0.47252 31 4 Br 1S 0.00000 0.00000 -0.00021 -0.00016 0.00000 32 2S -0.00038 0.00000 -0.00208 -0.00275 0.00000 33 3PX -0.00006 0.00000 -0.00632 -0.00244 0.00000 34 3PY -0.00001 0.00000 -0.00065 -0.00021 0.00000 35 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.00086 36 4PX -0.00255 0.00000 -0.02405 -0.01118 0.00000 37 4PY -0.00024 0.00000 -0.00142 -0.00023 0.00000 38 4PZ 0.00000 -0.00086 0.00000 0.00000 -0.00614 31 32 33 34 35 31 4 Br 1S 0.16524 32 2S 0.32533 1.24353 33 3PX 0.00000 0.00000 0.57105 34 3PY 0.00000 0.00000 0.00000 0.49861 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.57498 36 4PX 0.00000 0.00000 0.32937 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.26067 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.35329 36 37 38 36 4PX 0.42011 37 4PY 0.00000 0.30684 38 4PZ 0.00000 0.00000 0.47251 Gross orbital populations: 1 1 1 B 1S 1.99530 2 2S 0.62844 3 2PX 0.56726 4 2PY 0.56726 5 2PZ 0.25902 6 3S 0.36801 7 3PX 0.13371 8 3PY 0.13372 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 0.97930 18 3PY 0.83401 19 3PZ 0.95330 20 4PX 0.81559 21 4PY 0.57881 22 4PZ 0.86503 23 3 Br 1S 0.48283 24 2S 1.48973 25 3PX 0.78760 26 3PY 1.02570 27 3PZ 0.95330 28 4PX 0.50318 29 4PY 0.89125 30 4PZ 0.86503 31 4 Br 1S 0.48283 32 2S 1.48972 33 3PX 0.95305 34 3PY 0.86024 35 3PZ 0.95330 36 4PX 0.77287 37 4PY 0.62158 38 4PZ 0.86503 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.922216 0.360660 0.360642 0.360651 2 Br 0.360660 6.790130 -0.076090 -0.076104 3 Br 0.360642 -0.076090 6.790183 -0.076119 4 Br 0.360651 -0.076104 -0.076119 6.790192 Mulliken charges: 1 1 B -0.004169 2 Br 0.001404 3 Br 0.001385 4 Br 0.001380 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.004169 2 Br 0.001404 3 Br 0.001385 4 Br 0.001380 APT charges: 1 1 B 1.291295 2 Br -0.430424 3 Br -0.430449 4 Br -0.430422 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 1.291295 2 Br -0.430424 3 Br -0.430449 4 Br -0.430422 Electronic spatial extent (au): = 394.7570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6439 YY= -51.6438 ZZ= -50.4075 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4122 YY= -0.4120 ZZ= 0.8242 XY= -0.0004 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0139 YYY= 0.7720 ZZZ= 0.0000 XYY= -4.0144 XXY= -0.7716 XXZ= 0.0000 XZZ= -0.0001 YZZ= -0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -549.2404 YYYY= -549.2483 ZZZZ= -69.5395 XXXY= 0.0095 XXXZ= 0.0000 YYYX= 0.0119 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.0809 XXZZ= -107.0245 YYZZ= -107.0261 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0044 N-N= 5.195287901423D+01 E-N=-2.382190100160D+02 KE= 3.755899886998D+01 Symmetry A' KE= 3.368795909197D+01 Symmetry A" KE= 3.871039778007D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.898639 10.852062 2 O -0.836721 0.520673 3 O -0.790547 0.492025 4 O -0.790541 0.492030 5 O -0.507817 0.908208 6 O -0.423704 0.729904 7 O -0.423699 0.729893 8 O -0.379267 0.584674 9 O -0.325463 0.690798 10 O -0.325456 0.690822 11 O -0.320514 0.675420 12 O -0.320509 0.675426 13 O -0.296050 0.737565 14 V -0.084640 0.943361 15 V -0.009844 1.335215 16 V 0.071684 1.106112 17 V 0.071701 1.106143 18 V 0.393682 1.420279 19 V 0.404997 1.540570 20 V 0.405012 1.540627 21 V 0.444100 1.097972 22 V 0.453554 1.213790 23 V 0.453561 1.213760 24 V 0.462895 1.433103 25 V 0.509847 1.179648 26 V 0.509856 1.179650 27 V 0.517911 1.277366 28 V 0.523413 1.148141 29 V 0.523421 1.148144 30 V 0.583232 1.215953 31 V 1.163862 2.140622 32 V 1.163864 2.140618 33 V 1.339797 2.344010 34 V 1.358940 2.464208 35 V 1.358962 2.464245 36 V 18.829847 4.274306 37 V 19.132476 4.329155 38 V 19.132557 4.329147 Total kinetic energy from orbitals= 3.755899886998D+01 Exact polarizability: 62.765 -0.002 62.767 0.000 0.000 14.646 Approx polarizability: 92.067 -0.006 92.069 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: mw_BBr3_freq_opt 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 -0.06967 5 B 1 px Ryd( 3p) 0.01853 0.85365 6 B 1 py Val( 2p) 0.78555 -0.06967 7 B 1 py Ryd( 3p) 0.01853 0.85366 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 1.31250 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 1.31250 14 B 1 dz2 Ryd( 3d) 0.00156 1.31654 15 Br 2 S Val( 4S) 1.82608 -0.66766 16 Br 2 S Ryd( 5S) 0.00036 18.43320 17 Br 2 px Val( 4p) 1.82564 -0.30230 18 Br 2 px Ryd( 5p) 0.00095 0.58013 19 Br 2 py Val( 4p) 1.50030 -0.28792 20 Br 2 py Ryd( 5p) 0.00145 0.53419 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) 1.82608 -0.66765 24 Br 3 S Ryd( 5S) 0.00036 18.43317 25 Br 3 px Val( 4p) 1.39639 -0.28332 26 Br 3 px Ryd( 5p) 0.00160 0.51952 27 Br 3 py Val( 4p) 1.92957 -0.30688 28 Br 3 py Ryd( 5p) 0.00080 0.59480 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 18.43313 33 Br 4 px Val( 4p) 1.76691 -0.29970 34 Br 4 px Ryd( 5p) 0.00104 0.57183 35 Br 4 py Val( 4p) 1.55905 -0.29051 36 Br 4 py Ryd( 5p) 0.00136 0.54248 37 Br 4 pz Val( 4p) 1.80928 -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 3.05135 0.05482 5.10606 Br 2 0.03537 28.00000 6.96130 0.00333 34.96463 Br 3 0.03535 28.00000 6.96132 0.00333 34.96465 Br 4 0.03534 28.00000 6.96132 0.00333 34.96466 ======================================================================= * 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) 1.90 109.35260 0.64740 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 23.35271 ( 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. (1.99959) BD ( 1) B 1 -Br 2 ( 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 -0.0290 0.0585 0.0000 0.0000 ( 88.30%) 0.9397*Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0084 2. (1.99562) BD ( 2) 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 -0.3618 -0.0172 0.7296 0.0346 0.0000 0.0000 -0.0347 0.0000 0.0000 -0.0264 -0.0236 ( 60.62%) 0.7786*Br 2 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.3942 0.0150 -0.7950 -0.0302 0.0000 0.0000 3. (1.99561) 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 0.8128 0.0386 -0.0515 -0.0024 0.0000 0.0000 -0.0055 0.0000 0.0000 0.0433 -0.0236 ( 60.62%) 0.7786*Br 3 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 -0.8856 -0.0336 0.0562 0.0021 0.0000 0.0000 4. (1.99561) BD ( 1) 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 -0.4510 -0.0214 -0.6781 -0.0322 0.0000 0.0000 0.0402 0.0000 0.0000 -0.0169 -0.0236 ( 60.62%) 0.7786*Br 4 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.4914 0.0187 0.7389 0.0281 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. (1.98385) LP ( 1)Br 2 s( 78.86%)p 0.27( 21.14%) 0.8880 -0.0031 -0.2042 -0.0023 0.4119 0.0047 0.0000 0.0000 7. (1.93192) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8959 -0.0091 0.4442 -0.0045 0.0000 0.0000 8. (1.98385) LP ( 1)Br 3 s( 78.86%)p 0.27( 21.14%) 0.8880 -0.0031 0.4588 0.0052 -0.0291 -0.0003 0.0000 0.0000 9. (1.93193) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0633 -0.0006 0.9979 -0.0102 0.0000 0.0000 10. (1.80948) 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 11. (1.98385) LP ( 1)Br 4 s( 78.86%)p 0.27( 21.14%) 0.8880 -0.0031 -0.2546 -0.0029 -0.3828 -0.0044 0.0000 0.0000 12. (1.93193) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8326 -0.0085 -0.5537 0.0056 0.0000 0.0000 13. (1.80948) LP ( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0107 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 0.9631 0.0008 -0.0126 0.0000 0.0000 -0.0461 0.0000 0.0000 0.2579 0.0000 15. (0.02019) RY*( 2) B 1 s( 0.00%)p 1.00( 93.13%)d 0.07( 6.87%) 0.0000 0.0000 0.0000 -0.0008 0.0126 -0.0597 0.9631 0.0000 0.0000 -0.2579 0.0000 0.0000 -0.0461 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 -0.4433 0.8940 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 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0001 -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 0.0003 0.0069 0.0466 0.0385 0.2604 0.0000 0.0000 0.9635 0.0000 0.0000 0.0126 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 -0.0001 -0.0385 -0.2604 0.0069 0.0465 0.0000 0.0000 -0.0126 0.0000 0.0000 0.9635 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 0.8959 0.4442 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 0.0013 -0.0091 -0.8951 -0.0045 -0.4457 0.0000 0.0000 24. (0.00056) RY*( 2)Br 2 s( 38.52%)p 1.60( 61.48%) -0.0101 0.6205 -0.0145 0.3499 0.0292 -0.7009 0.0000 0.0000 25. (0.00038) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 1.0000 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 0.0020 -0.0005 -0.0659 -0.0102 -0.9978 0.0000 0.0000 28. (0.00056) RY*( 2)Br 3 s( 38.52%)p 1.60( 61.48%) -0.0101 0.6205 0.0325 -0.7816 -0.0020 0.0529 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( 61.48%)p 0.63( 38.52%) 31. (0.00059) RY*( 1)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.0085 -0.8325 0.0056 0.5539 0.0000 0.0000 32. (0.00056) RY*( 2)Br 4 s( 38.51%)p 1.60( 61.49%) -0.0101 0.6205 -0.0180 0.4340 -0.0271 0.6522 0.0000 0.0000 33. (0.00037) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0107 0.9999 34. (0.00003) RY*( 4)Br 4 s( 61.48%)p 0.63( 38.52%) 35. (0.37454) BD*( 1) B 1 -Br 2 ( 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 -0.0290 0.0585 0.0000 0.0000 ( 11.70%) -0.3420*Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0084 36. (0.07148) BD*( 2) 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 -0.3618 -0.0172 0.7296 0.0346 0.0000 0.0000 -0.0347 0.0000 0.0000 -0.0264 -0.0236 ( 39.38%) -0.6276*Br 2 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.3942 0.0150 -0.7950 -0.0302 0.0000 0.0000 37. (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 0.8128 0.0386 -0.0515 -0.0024 0.0000 0.0000 -0.0055 0.0000 0.0000 0.0433 -0.0236 ( 39.38%) -0.6276*Br 3 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 -0.8856 -0.0336 0.0562 0.0021 0.0000 0.0000 38. (0.07148) BD*( 1) 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 -0.4510 -0.0214 -0.6781 -0.0322 0.0000 0.0000 0.0402 0.0000 0.0000 -0.0169 -0.0236 ( 39.38%) -0.6276*Br 4 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.4914 0.0187 0.7389 0.0281 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 ======================================================================================== 1. BD ( 1) B 1 -Br 2 90.0 116.4 0.0 0.0 90.0 0.0 0.0 90.0 7. LP ( 2)Br 2 -- -- 90.0 26.4 -- -- -- -- 9. LP ( 2)Br 3 -- -- 90.0 86.4 -- -- -- -- 10. LP ( 3)Br 3 -- -- 0.0 0.0 -- -- -- -- 12. LP ( 2)Br 4 -- -- 90.0 326.4 -- -- -- -- 13. LP ( 3)Br 4 -- -- 0.0 0.0 -- -- -- -- 35. BD*( 1) B 1 -Br 2 90.0 116.4 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 1. BD ( 1) B 1 -Br 2 / 35. BD*( 1) B 1 -Br 2 0.66 0.22 0.012 6. LP ( 1)Br 2 / 14. RY*( 1) B 1 1.85 1.49 0.047 6. LP ( 1)Br 2 / 15. RY*( 2) B 1 7.03 1.49 0.092 6. LP ( 1)Br 2 / 17. RY*( 4) B 1 0.89 1.32 0.031 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 / 37. BD*( 1) B 1 -Br 3 1.02 0.80 0.026 6. LP ( 1)Br 2 / 38. BD*( 1) B 1 -Br 4 1.02 0.80 0.026 7. LP ( 2)Br 2 / 14. RY*( 1) B 1 3.63 1.17 0.059 7. LP ( 2)Br 2 / 15. RY*( 2) B 1 0.95 1.17 0.030 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 / 37. BD*( 1) B 1 -Br 3 10.68 0.47 0.063 7. LP ( 2)Br 2 / 38. BD*( 1) B 1 -Br 4 10.68 0.47 0.063 8. LP ( 1)Br 3 / 14. RY*( 1) B 1 8.86 1.49 0.103 8. LP ( 1)Br 3 / 17. RY*( 4) B 1 0.89 1.32 0.031 8. LP ( 1)Br 3 / 19. RY*( 6) B 1 0.57 1.94 0.030 8. LP ( 1)Br 3 / 28. RY*( 2)Br 3 2.40 7.01 0.116 8. LP ( 1)Br 3 / 30. RY*( 4)Br 3 2.42 13.19 0.160 8. LP ( 1)Br 3 / 36. BD*( 2) B 1 -Br 2 1.02 0.80 0.026 8. LP ( 1)Br 3 / 38. BD*( 1) B 1 -Br 4 1.02 0.80 0.026 9. LP ( 2)Br 3 / 15. RY*( 2) B 1 4.57 1.17 0.066 9. LP ( 2)Br 3 / 24. RY*( 2)Br 2 1.48 6.69 0.090 9. LP ( 2)Br 3 / 26. RY*( 4)Br 2 1.24 12.86 0.115 9. LP ( 2)Br 3 / 32. RY*( 2)Br 4 1.48 6.69 0.090 9. LP ( 2)Br 3 / 34. RY*( 4)Br 4 1.24 12.86 0.115 9. LP ( 2)Br 3 / 36. BD*( 2) B 1 -Br 2 10.68 0.47 0.063 9. LP ( 2)Br 3 / 38. BD*( 1) B 1 -Br 4 10.68 0.47 0.063 10. LP ( 3)Br 3 / 20. RY*( 7) B 1 0.72 1.47 0.031 10. LP ( 3)Br 3 / 35. BD*( 1) B 1 -Br 2 33.91 0.19 0.074 11. LP ( 1)Br 4 / 14. RY*( 1) B 1 2.62 1.49 0.056 11. LP ( 1)Br 4 / 15. RY*( 2) B 1 6.26 1.49 0.086 11. LP ( 1)Br 4 / 17. RY*( 4) B 1 0.89 1.32 0.031 11. LP ( 1)Br 4 / 32. RY*( 2)Br 4 2.40 7.01 0.116 11. LP ( 1)Br 4 / 34. RY*( 4)Br 4 2.42 13.19 0.160 11. LP ( 1)Br 4 / 36. BD*( 2) B 1 -Br 2 1.02 0.80 0.026 11. LP ( 1)Br 4 / 37. BD*( 1) B 1 -Br 3 1.02 0.80 0.026 12. LP ( 2)Br 4 / 14. RY*( 1) B 1 3.23 1.17 0.056 12. LP ( 2)Br 4 / 15. RY*( 2) B 1 1.35 1.17 0.036 12. LP ( 2)Br 4 / 24. RY*( 2)Br 2 1.48 6.69 0.090 12. LP ( 2)Br 4 / 26. RY*( 4)Br 2 1.24 12.86 0.115 12. LP ( 2)Br 4 / 28. RY*( 2)Br 3 1.48 6.69 0.090 12. LP ( 2)Br 4 / 30. RY*( 4)Br 3 1.24 12.86 0.115 12. LP ( 2)Br 4 / 36. BD*( 2) B 1 -Br 2 10.68 0.47 0.063 12. LP ( 2)Br 4 / 37. BD*( 1) B 1 -Br 3 10.68 0.47 0.063 13. LP ( 3)Br 4 / 20. RY*( 7) B 1 0.72 1.47 0.031 13. LP ( 3)Br 4 / 35. BD*( 1) B 1 -Br 2 33.91 0.19 0.074 35. BD*( 1) B 1 -Br 2 / 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 1.99959 -0.34448 35(g) 2. BD ( 2) B 1 -Br 2 1.99562 -0.62134 3. BD ( 1) B 1 -Br 3 1.99561 -0.62134 4. BD ( 1) B 1 -Br 4 1.99561 -0.62134 5. CR ( 1) B 1 1.99990 -6.85669 6. LP ( 1)Br 2 1.98385 -0.63025 15(v),26(g),24(g),14(v) 37(v),38(v),17(v) 7. LP ( 2)Br 2 1.93192 -0.30691 37(v),38(v),14(v),32(r) 28(r),30(r),34(r),15(v) 8. LP ( 1)Br 3 1.98385 -0.63024 14(v),30(g),28(g),36(v) 38(v),17(v),19(v) 9. LP ( 2)Br 3 1.93193 -0.30691 36(v),38(v),15(v),32(r) 24(r),26(r),34(r) 10. LP ( 3)Br 3 1.80948 -0.31109 35(v),20(v) 11. LP ( 1)Br 4 1.98385 -0.63024 15(v),14(v),34(g),32(g) 36(v),37(v),17(v) 12. LP ( 2)Br 4 1.93193 -0.30691 36(v),37(v),14(v),28(r) 24(r),15(v),26(r),30(r) 13. LP ( 3)Br 4 1.80948 -0.31109 35(v),20(v) 14. RY*( 1) B 1 0.02019 0.86445 15. RY*( 2) B 1 0.02019 0.86445 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 1.31412 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 0.59506 24. RY*( 2)Br 2 0.00056 6.38012 25. RY*( 3)Br 2 0.00038 0.50606 26. RY*( 4)Br 2 0.00003 12.55564 27. RY*( 1)Br 3 0.00059 0.59509 28. RY*( 2)Br 3 0.00056 6.38001 29. RY*( 3)Br 3 0.00037 0.50610 30. RY*( 4)Br 3 0.00003 12.55569 31. RY*( 1)Br 4 0.00059 0.59503 32. RY*( 2)Br 4 0.00056 6.37949 33. RY*( 3)Br 4 0.00037 0.50611 34. RY*( 4)Br 4 0.00003 12.55623 35. BD*( 1) B 1 -Br 2 0.37454 -0.12456 16(g) 36. BD*( 2) B 1 -Br 2 0.07148 0.16525 37. BD*( 1) B 1 -Br 3 0.07148 0.16525 38. BD*( 1) B 1 -Br 4 0.07148 0.16524 ------------------------------- 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 --- -4.1517 -0.0001 0.0000 0.0001 1.9974 3.3504 Low frequencies --- 155.8993 155.9413 267.7015 Diagonal vibrational polarizability: 14.8870818 14.8798586 0.6890299 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 -- 155.8993 155.9413 267.7015 Red. masses -- 68.4204 68.4362 78.9183 Frc consts -- 0.9798 0.9805 3.3322 IR Inten -- 0.0866 0.0849 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.37 0.13 0.00 -0.13 -0.37 0.00 0.00 0.00 0.00 2 35 0.18 0.50 0.00 0.51 -0.14 0.00 -0.26 0.52 0.00 3 35 -0.50 -0.12 0.00 -0.11 0.54 0.00 0.58 -0.04 0.00 4 35 0.37 -0.40 0.00 -0.39 -0.34 0.00 -0.32 -0.48 0.00 4 5 6 A" A' A' Frequencies -- 377.6323 762.5067 762.7192 Red. masses -- 11.4470 11.7075 11.7071 Frc consts -- 0.9618 4.0105 4.0126 IR Inten -- 3.6513 319.6421 319.5480 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 1.00 0.92 -0.38 0.00 0.38 0.92 0.00 2 35 0.00 0.00 -0.05 -0.03 0.05 0.00 0.02 -0.05 0.00 3 35 0.00 0.00 -0.05 -0.08 0.01 0.00 -0.03 -0.01 0.00 4 35 0.00 0.00 -0.05 -0.02 -0.01 0.00 -0.04 -0.07 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 -- 1581.031091581.209263162.24035 X -0.64067 0.76782 0.00000 Y 0.76782 0.64067 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): 1.14150 1.14137 0.57072 Zero-point vibrational energy 14848.1 (Joules/Mol) 3.54877 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.30 224.36 385.16 543.33 1097.08 (Kelvin) 1097.38 Zero-point correction= 0.005655 (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= -64.430794 Sum of electronic and thermal Energies= -64.425722 Sum of electronic and thermal Enthalpies= -64.424777 Sum of electronic and thermal Free Energies= -64.463362 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.732 14.433 81.208 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 8.337 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 0.239220D+13 12.378798 28.503236 Total V=0 0.955126D+15 14.980061 34.492865 Vib (Bot) 0.155051D-01 -1.809524 -4.166583 Vib (Bot) 1 0.129839D+01 0.113404 0.261122 Vib (Bot) 2 0.129802D+01 0.113281 0.260840 Vib (Bot) 3 0.722772D+00 -0.140999 -0.324661 Vib (Bot) 4 0.479579D+00 -0.319140 -0.734848 Vib (V=0) 0.619069D+01 0.791739 1.823046 Vib (V=0) 1 0.189133D+01 0.276768 0.637282 Vib (V=0) 2 0.189099D+01 0.276689 0.637101 Vib (V=0) 3 0.137886D+01 0.139521 0.321259 Vib (V=0) 4 0.119282D+01 0.076574 0.176318 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.153290D+09 8.185513 18.847841 Rotational 0.100649D+07 6.002809 13.821978 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000005623 -0.000002148 0.000000000 2 35 0.000008273 -0.000015863 0.000000000 3 35 -0.000004135 0.000014750 0.000000000 4 35 0.000001486 0.000003261 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015863 RMS 0.000007093 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 0.22572 Y1 0.00005 0.22582 Z1 0.00000 0.00000 0.05677 X2 -0.04142 0.04440 0.00000 0.05521 Y2 0.04445 -0.10906 0.00000 -0.05802 0.14350 Z2 0.00000 0.00000 -0.01890 0.00000 0.00000 X3 -0.13065 0.00704 0.00000 -0.01866 0.01316 Y3 0.00698 -0.01986 0.00000 0.01834 -0.00547 Z3 0.00000 0.00000 -0.01894 0.00000 0.00000 X4 -0.05365 -0.05149 0.00000 0.00487 0.00041 Y4 -0.05148 -0.09689 0.00000 -0.00472 -0.02898 Z4 0.00000 0.00000 -0.01893 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00630 X3 0.00000 0.17171 Y3 0.00000 -0.00918 0.02706 Z3 0.00630 0.00000 0.00000 0.00634 X4 0.00000 -0.02240 -0.01614 0.00000 0.07118 Y4 0.00000 -0.01102 -0.00173 0.00000 0.06722 Z4 0.00630 0.00000 0.00000 0.00630 0.00000 Y4 Z4 Y4 0.12760 Z4 0.00000 0.00633 ITU= 0 Eigenvalues --- 0.06333 0.06337 0.07533 0.21403 0.35205 Eigenvalues --- 0.35217 Angle between quadratic step and forces= 36.11 degrees. ClnCor: largest displacement from symmetrization is 2.19D-14 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000001 0.000003 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 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 Y1 0.00010 0.00000 0.00000 -0.00008 -0.00008 0.00002 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -1.62352 0.00001 0.00000 0.00013 0.00013 -1.62339 Y2 3.27436 -0.00002 0.00000 -0.00009 -0.00009 3.27427 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.64733 0.00000 0.00000 -0.00002 -0.00002 3.64732 Y3 -0.23132 0.00001 0.00000 0.00016 0.00016 -0.23116 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -2.02382 0.00000 0.00000 -0.00009 -0.00009 -2.02391 Y4 -3.04305 0.00000 0.00000 0.00001 0.00001 -3.04304 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000159 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-2.541996D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-132-1-1\Freq\RB3LYP\Gen\B1Br3\SCAN-USER-1\10-May-2018\0\\ # freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=read\ \mw_BBr3_freq_opt\\0,1\B,0.,0.000054,0.\Br,-0.859128,1.732716,0.\Br,1. 930086,-0.122411,0.\Br,-1.070958,-1.610313,0.\\Version=ES64L-G09RevD.0 1\State=1-A'\HF=-64.4364494\RMSD=3.309e-09\RMSF=7.093e-06\ZeroPoint=0. 0056553\Thermal=0.0107278\Dipole=-0.0000318,0.0000823,0.\DipoleDeriv=1 .8376981,-0.0001404,0.,-0.0002504,1.8376898,0.,0.,0.,0.198498,-0.35462 04,0.3392422,0.,0.3392687,-0.8705097,0.,0.,0.,-0.066143,-1.0352781,0.0 538443,0.,0.0538787,-0.189887,0.,0.,0.,-0.0661825,-0.4477996,-0.392946 1,0.,-0.392897,-0.7772931,0.,0.,0.,-0.0661724\Polar=62.7647903,-0.0020 572,62.7669087,0.,0.,14.6455321\PG=CS [SG(B1Br3)]\NImag=0\\0.22571804, 0.00004738,0.22581532,0.,0.,0.05677407,-0.04141571,0.04440324,0.,0.055 21337,0.04445170,-0.10905659,0.,-0.05802332,0.14350355,0.,0.,-0.018900 83,0.,0.,0.00630074,-0.13065227,0.00703911,0.,-0.01866325,0.01316263,0 .,0.17171128,0.00698241,-0.01986437,0.,0.01833833,-0.00546557,0.,-0.00 918045,0.02705901,0.,0.,-0.01894471,0.,0.,0.00630056,0.,0.,0.00634229, -0.05365006,-0.05148973,0.,0.00486559,0.00040899,0.,-0.02239576,-0.016 14029,0.,0.07118023,-0.05148149,-0.09689437,0.,-0.00471824,-0.02898140 ,0.,-0.01102129,-0.00172907,0.,0.06722103,0.12760483,0.,0.,-0.01892852 ,0.,0.,0.00629954,0.,0.,0.00630186,0.,0.,0.00632712\\0.00000562,0.0000 0215,0.,-0.00000827,0.00001586,0.,0.00000414,-0.00001475,0.,-0.0000014 9,-0.00000326,0.\\\@ OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL. Job cpu time: 0 days 0 hours 0 minutes 35.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Thu May 10 14:21:43 2018.