Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10046810/Gau-26820.inp" -scrdir="/home/scan-user-1/run/10046810/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 26843. 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 3-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1659465.cx1/rwf --------------------------------------------------------------------- # freq b3lyp/gen pop=(FULL,nbo) 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; ----------------- BBr3 optimisation ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00003 0. Br -0.1496 1.92815 0. Br 1.74463 -0.83452 0. Br -1.59504 -1.09364 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 0.000030 0.000000 2 35 0 -0.149598 1.928154 0.000000 3 35 0 1.744633 -0.834519 0.000000 4 35 0 -1.595035 -1.093640 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.933919 0.000000 3 Br 1.933964 3.349697 0.000000 4 Br 1.933973 3.349706 3.349705 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 0.000030 0.000000 2 35 0 -0.149598 1.928154 0.000000 3 35 0 1.744633 -0.834519 0.000000 4 35 0 -1.595035 -1.093640 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1414532 1.1414459 0.5707248 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 51.9532778959 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) = -64.4364489895 A.U. after 12 cycles NFock= 12 Conv=0.29D-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 5.80D+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 6.56D-01. 12 vectors produced by pass 2 Test12= 2.17D-15 6.67D-09 XBig12= 4.47D-02 1.16D-01. 12 vectors produced by pass 3 Test12= 2.17D-15 6.67D-09 XBig12= 7.84D-05 3.60D-03. 12 vectors produced by pass 4 Test12= 2.17D-15 6.67D-09 XBig12= 1.44D-07 1.18D-04. 8 vectors produced by pass 5 Test12= 2.17D-15 6.67D-09 XBig12= 2.81D-10 5.68D-06. 3 vectors produced by pass 6 Test12= 2.17D-15 6.67D-09 XBig12= 1.44D-13 1.04D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 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 -- 0.46289 0.50985 0.50985 0.51791 0.52341 Alpha virt. eigenvalues -- 0.52342 0.58323 1.16386 1.16386 1.33980 Alpha virt. eigenvalues -- 1.35895 1.35897 18.82987 19.13252 19.13260 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 -0.10359 0.00001 0.00000 -0.15774 2 2S 0.03530 0.19394 -0.00001 0.00000 0.33060 3 2PX 0.00000 0.00000 -0.00543 0.14412 0.00000 4 2PY 0.00000 0.00002 0.14414 0.00542 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01734 0.07863 -0.00001 0.00000 0.25524 7 3PX 0.00000 0.00000 0.00012 -0.00296 0.00000 8 3PY 0.00000 0.00000 -0.00297 -0.00011 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 -0.01942 0.00383 0.00000 14 4D-2 0.00000 0.00000 -0.00383 -0.01942 0.00000 15 2 Br 1S -0.00013 0.14151 0.22532 -0.00898 -0.08656 16 2S 0.00203 0.36244 0.59684 -0.02377 -0.27757 17 3PX -0.00005 0.00513 0.00522 0.01066 0.01648 18 3PY 0.00063 -0.06606 -0.06165 0.00330 -0.21238 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PX 0.00009 0.00178 0.00246 0.00978 0.00919 21 4PY -0.00111 -0.02291 -0.02666 0.00183 -0.11845 22 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3 Br 1S -0.00013 0.14148 -0.10491 0.19963 -0.08656 24 2S 0.00203 0.36237 -0.27789 0.52879 -0.27755 25 3PX 0.00057 -0.05976 0.03015 -0.04726 -0.19215 26 3PY -0.00027 0.02859 -0.00374 0.02822 0.09192 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PX -0.00101 -0.02073 0.01503 -0.01941 -0.10716 29 4PY 0.00048 0.00992 0.00253 0.01439 0.05127 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 4 Br 1S -0.00013 0.14148 -0.12045 -0.19066 -0.08655 32 2S 0.00203 0.36236 -0.31906 -0.50502 -0.27754 33 3PX -0.00052 0.05463 -0.03248 -0.03988 0.17567 34 3PY -0.00036 0.03746 -0.01111 -0.03440 0.12045 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PX 0.00092 0.01895 -0.01654 -0.01569 0.09797 37 4PY 0.00063 0.01300 -0.00119 -0.01717 0.06718 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 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 3 2PX 0.02013 0.34815 0.00000 0.03107 -0.09534 4 2PY 0.34816 -0.02014 0.00000 -0.09534 -0.03107 5 2PZ 0.00000 0.00000 0.25074 0.00000 0.00000 6 3S -0.00002 0.00000 0.00000 0.00002 0.00001 7 3PX 0.00706 0.12189 0.00000 -0.02362 0.07250 8 3PY 0.12187 -0.00704 0.00000 0.07251 0.02364 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 -0.01364 0.00407 0.00000 0.04198 0.00348 14 4D-2 -0.00407 -0.01364 0.00000 -0.00348 0.04198 15 2 Br 1S -0.06462 0.00879 0.00000 -0.00140 -0.00034 16 2S -0.23340 0.03175 0.00000 -0.03212 -0.00778 17 3PX 0.04865 0.15907 0.00000 -0.11259 0.39350 18 3PY -0.34004 0.05912 0.00000 0.20329 0.08188 19 3PZ 0.00000 0.00000 0.27209 0.00000 0.00000 20 4PX 0.03315 0.11162 0.00000 -0.10291 0.35913 21 4PY -0.22612 0.03977 0.00000 0.18748 0.07520 22 4PZ 0.00000 0.00000 0.21562 0.00000 0.00000 23 3 Br 1S 0.02470 -0.06036 0.00000 0.00099 -0.00104 24 2S 0.08921 -0.21801 0.00000 0.02279 -0.02391 25 3PX 0.18396 -0.26191 0.00000 -0.00720 0.26416 26 3PY 0.08093 0.19441 0.00000 0.33264 0.18725 27 3PZ 0.00000 0.00000 0.27206 0.00000 0.00000 28 4PX 0.12471 -0.17325 0.00000 -0.00780 0.24240 29 4PY 0.05874 0.13133 0.00000 0.30420 0.17030 30 4PZ 0.00000 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0.00000 21 22 23 24 25 21 4PY 0.21878 22 4PZ 0.00000 0.47251 23 3 Br 1S 0.00459 0.00000 0.16524 24 2S 0.01315 0.00000 0.45083 1.24352 25 3PX -0.02784 0.00000 0.03130 0.13068 0.47605 26 3PY 0.09366 0.00000 -0.01497 -0.06251 0.07294 27 3PZ 0.00000 -0.08396 0.00000 0.00000 0.00000 28 4PX -0.01795 0.00000 0.02834 0.10142 0.35208 29 4PY 0.09673 0.00000 -0.01356 -0.04853 0.10176 30 4PZ 0.00000 -0.09681 0.00000 0.00000 0.00000 31 4 Br 1S 0.00615 0.00000 -0.00009 0.00048 0.01551 32 2S 0.02216 0.00000 0.00048 0.00334 0.06395 33 3PX 0.01801 0.00000 -0.01681 -0.07203 0.11069 34 3PY 0.10899 0.00000 0.00711 0.04686 -0.00596 35 3PZ 0.00000 -0.08396 0.00000 0.00000 0.00000 36 4PX 0.00918 0.00000 -0.01015 -0.04756 0.12771 37 4PY 0.11192 0.00000 0.00528 0.03804 -0.01439 38 4PZ 0.00000 -0.09680 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.59363 27 3PZ 0.00000 0.57498 28 4PX 0.10176 0.00000 0.27156 29 4PY 0.51612 0.00000 0.11400 0.45535 30 4PZ 0.00000 0.51986 0.00000 0.00000 0.47252 31 4 Br 1S 0.00961 0.00000 0.00922 0.00679 0.00000 32 2S 0.05742 0.00000 0.04112 0.04492 0.00000 33 3PX 0.02346 0.00000 0.12855 0.03260 0.00000 34 3PY -0.00136 0.00000 -0.01982 0.01110 0.00000 35 3PZ 0.00000 -0.06543 0.00000 0.00000 -0.08395 36 4PX 0.03803 0.00000 0.13243 0.04387 0.00000 37 4PY 0.01195 0.00000 -0.02633 0.02005 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 -0.02861 -0.11947 0.50107 34 3PY -0.01962 -0.08192 -0.08737 0.56859 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.57498 36 4PX -0.02591 -0.09272 0.38701 -0.12192 0.00000 37 4PY -0.01777 -0.06358 -0.12192 0.48121 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.51986 36 37 38 36 4PX 0.31070 37 4PY -0.13660 0.41625 38 4PZ 0.00000 0.00000 0.47252 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 0.30496 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.12574 6 3S -0.02609 0.16789 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 0.04302 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 0.00002 0.00258 0.00000 16 2S 0.00039 -0.00805 0.00002 0.00322 0.00000 17 3PX -0.00001 0.00017 0.00184 0.00062 0.00000 18 3PY -0.00090 0.02834 0.00062 0.07568 0.00000 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00772 20 4PX -0.00002 0.00024 0.00115 0.00059 0.00000 21 4PY -0.00374 0.03974 0.00059 0.05927 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.00000 0.01806 23 3 Br 1S 0.00000 -0.00018 0.00211 0.00048 0.00000 24 2S 0.00039 -0.00805 0.00264 0.00060 0.00000 25 3PX -0.00074 0.02320 0.04692 0.01590 0.00000 26 3PY -0.00017 0.00531 0.01590 0.00003 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00772 28 4PX -0.00306 0.03253 0.03428 0.01497 0.00000 29 4PY -0.00070 0.00744 0.01497 -0.00264 0.00000 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.01806 31 4 Br 1S 0.00000 -0.00018 0.00177 0.00083 0.00000 32 2S 0.00039 -0.00805 0.00220 0.00104 0.00000 33 3PX -0.00062 0.01939 0.03002 0.02283 0.00000 34 3PY -0.00029 0.00911 0.02283 0.00309 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00772 36 4PX -0.00256 0.02719 0.01991 0.02149 0.00000 37 4PY -0.00120 0.01278 0.02149 -0.00130 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.01806 6 7 8 9 10 6 3S 0.14326 7 3PX 0.00000 0.04146 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 -0.00004 -0.00627 0.00000 0.00012 16 2S -0.02974 -0.00022 -0.03602 0.00000 0.00017 17 3PX 0.00016 0.01734 0.00042 0.00000 0.00001 18 3PY 0.02668 0.00042 0.01394 0.00000 0.00134 19 3PZ 0.00000 0.00000 0.00000 0.01686 0.00000 20 4PX 0.00021 0.03457 0.00048 0.00000 0.00000 21 4PY 0.03432 0.00048 0.00770 0.00000 0.00022 22 4PZ 0.00000 0.00000 0.00000 0.03188 0.00000 23 3 Br 1S -0.00399 -0.00513 -0.00117 0.00000 0.00012 24 2S -0.02974 -0.02949 -0.00675 0.00000 0.00017 25 3PX 0.02185 0.00439 0.01058 0.00000 0.00109 26 3PY 0.00500 0.01059 0.00656 0.00000 0.00025 27 3PZ 0.00000 0.00000 0.00000 0.01686 0.00000 28 4PX 0.02810 0.00087 0.01222 0.00000 0.00018 29 4PY 0.00643 0.01222 0.01794 0.00000 0.00004 30 4PZ 0.00000 0.00000 0.00000 0.03188 0.00000 31 4 Br 1S -0.00399 -0.00429 -0.00202 0.00000 0.00012 32 2S -0.02974 -0.02465 -0.01159 0.00000 0.00017 33 3PX 0.01826 0.00025 0.01519 0.00000 0.00091 34 3PY 0.00859 0.01519 0.00149 0.00000 0.00043 35 3PZ 0.00000 0.00000 0.00000 0.01686 0.00000 36 4PX 0.02349 -0.00082 0.01754 0.00000 0.00015 37 4PY 0.01105 0.01754 0.00898 0.00000 0.00007 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 0.00074 0.00002 0.16524 16 2S 0.00000 0.00000 0.00206 0.00005 0.32533 17 3PX 0.00000 0.00000 0.00019 0.00220 0.00000 18 3PY 0.00000 0.00000 0.00561 0.00025 0.00000 19 3PZ 0.00001 0.00217 0.00000 0.00000 0.00000 20 4PX 0.00000 0.00000 0.00015 0.00338 0.00000 21 4PY 0.00000 0.00000 0.00144 0.00011 0.00000 22 4PZ 0.00002 0.00324 0.00000 0.00000 0.00000 23 3 Br 1S 0.00000 0.00000 0.00030 0.00046 0.00000 24 2S 0.00000 0.00000 0.00083 0.00128 0.00000 25 3PX 0.00000 0.00000 0.00061 0.00462 0.00000 26 3PY 0.00000 0.00000 0.00314 -0.00012 0.00000 27 3PZ 0.00178 0.00041 0.00000 0.00000 0.00000 28 4PX 0.00000 0.00000 -0.00003 0.00195 -0.00001 29 4PY 0.00000 0.00000 0.00278 0.00038 -0.00036 30 4PZ 0.00265 0.00061 0.00000 0.00000 0.00000 31 4 Br 1S 0.00000 0.00000 0.00010 0.00066 0.00000 32 2S 0.00000 0.00000 0.00027 0.00183 0.00000 33 3PX 0.00000 0.00000 -0.00009 0.00485 0.00000 34 3PY 0.00000 0.00000 0.00291 0.00057 0.00000 35 3PZ 0.00149 0.00070 0.00000 0.00000 0.00000 36 4PX 0.00000 0.00000 0.00036 0.00182 0.00002 37 4PY 0.00000 0.00000 0.00292 -0.00002 -0.00039 38 4PZ 0.00222 0.00104 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 1.24353 17 3PX 0.00000 0.62741 18 3PY 0.00000 0.00000 0.44229 19 3PZ 0.00000 0.00000 0.00000 0.57498 20 4PX 0.00000 0.38277 0.00000 0.00000 0.50813 21 4PY 0.00000 0.00000 0.20725 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 -0.00023 24 2S 0.00007 -0.00051 -0.00024 0.00000 -0.00365 25 3PX 0.00003 -0.00002 -0.00005 0.00000 -0.00079 26 3PY -0.00078 -0.00008 -0.00012 0.00000 -0.00321 27 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 28 4PX 0.00056 -0.00088 -0.00119 0.00000 -0.00270 29 4PY -0.00540 -0.00329 -0.00426 0.00000 -0.01437 30 4PZ 0.00000 0.00000 0.00000 -0.00086 0.00000 31 4 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00016 32 2S 0.00007 -0.00036 -0.00039 0.00000 -0.00266 33 3PX 0.00008 -0.00001 -0.00003 0.00000 -0.00018 34 3PY -0.00084 -0.00006 -0.00018 0.00000 -0.00235 35 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 36 4PX 0.00086 -0.00020 -0.00072 0.00000 -0.00007 37 4PY -0.00569 -0.00247 -0.00624 0.00000 -0.01080 38 4PZ 0.00000 0.00000 0.00000 -0.00086 0.00000 21 22 23 24 25 21 4PY 0.21878 22 4PZ 0.00000 0.47251 23 3 Br 1S -0.00014 0.00000 0.16524 24 2S -0.00118 0.00000 0.32533 1.24352 25 3PX -0.00111 0.00000 0.00000 0.00000 0.47605 26 3PY -0.00451 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 -0.00086 0.00000 0.00000 0.00000 28 4PX -0.00293 0.00000 0.00000 0.00000 0.23927 29 4PY -0.01688 0.00000 0.00000 0.00000 0.00000 30 4PZ 0.00000 -0.00613 0.00000 0.00000 0.00000 31 4 Br 1S -0.00021 0.00000 0.00000 0.00000 0.00000 32 2S -0.00217 0.00000 0.00000 0.00007 -0.00070 33 3PX -0.00060 0.00000 0.00000 -0.00079 -0.00027 34 3PY -0.00650 0.00000 0.00000 0.00004 0.00000 35 3PZ 0.00000 -0.00086 0.00000 0.00000 0.00000 36 4PX -0.00125 0.00000 -0.00039 -0.00515 -0.00959 37 4PY -0.02475 0.00000 0.00002 0.00032 0.00010 38 4PZ 0.00000 -0.00613 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.59363 27 3PZ 0.00000 0.57498 28 4PX 0.00000 0.00000 0.27156 29 4PY 0.35075 0.00000 0.00000 0.45535 30 4PZ 0.00000 0.35329 0.00000 0.00000 0.47252 31 4 Br 1S 0.00000 0.00000 -0.00035 -0.00002 0.00000 32 2S -0.00005 0.00000 -0.00446 -0.00038 0.00000 33 3PX 0.00000 0.00000 -0.00965 -0.00022 0.00000 34 3PY 0.00000 0.00000 0.00013 0.00011 0.00000 35 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.00086 36 4PX -0.00025 0.00000 -0.03763 -0.00118 0.00000 37 4PY 0.00012 0.00000 0.00071 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 0.50107 34 3PY 0.00000 0.00000 0.00000 0.56859 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.57498 36 4PX 0.00000 0.00000 0.26301 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.32703 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.35329 36 37 38 36 4PX 0.31070 37 4PY 0.00000 0.41625 38 4PZ 0.00000 0.00000 0.47252 Gross orbital populations: 1 1 1 B 1S 1.99530 2 2S 0.62844 3 2PX 0.56726 4 2PY 0.56728 5 2PZ 0.25903 6 3S 0.36800 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 1.02524 18 3PY 0.78809 19 3PZ 0.95330 20 4PX 0.89046 21 4PY 0.50394 22 4PZ 0.86502 23 3 Br 1S 0.48283 24 2S 1.48972 25 3PX 0.83134 26 3PY 0.98196 27 3PZ 0.95330 28 4PX 0.57445 29 4PY 0.81996 30 4PZ 0.86503 31 4 Br 1S 0.48283 32 2S 1.48973 33 3PX 0.86339 34 3PY 0.94989 35 3PZ 0.95330 36 4PX 0.62673 37 4PY 0.76772 38 4PZ 0.86503 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.922219 0.360649 0.360668 0.360650 2 Br 0.360649 6.790157 -0.076109 -0.076107 3 Br 0.360668 -0.076109 6.790152 -0.076109 4 Br 0.360650 -0.076107 -0.076109 6.790188 Mulliken charges: 1 1 B -0.004186 2 Br 0.001409 3 Br 0.001399 4 Br 0.001378 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.004186 2 Br 0.001409 3 Br 0.001399 4 Br 0.001378 APT charges: 1 1 B 1.291312 2 Br -0.430443 3 Br -0.430436 4 Br -0.430433 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 1.291312 2 Br -0.430443 3 Br -0.430436 4 Br -0.430433 Electronic spatial extent (au): = 394.7526 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= -51.6440 YY= -51.6435 ZZ= -50.4074 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4124 YY= -0.4119 ZZ= 0.8243 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9418 YYY= 3.9785 ZZZ= 0.0000 XYY= -0.9407 XXY= -3.9776 XXZ= 0.0000 XZZ= 0.0001 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -549.2395 YYYY= -549.2340 ZZZZ= -69.5393 XXXY= -0.0013 XXXZ= 0.0000 YYYX= -0.0010 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.0784 XXZZ= -107.0243 YYZZ= -107.0235 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0004 N-N= 5.195327789587D+01 E-N=-2.382198326913D+02 KE= 3.755903897261D+01 Symmetry A' KE= 3.368799614383D+01 Symmetry A" KE= 3.871042828783D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.898635 10.852061 2 O -0.836724 0.520678 3 O -0.790548 0.492032 4 O -0.790542 0.492027 5 O -0.507817 0.908207 6 O -0.423704 0.729909 7 O -0.423702 0.729891 8 O -0.379269 0.584674 9 O -0.325460 0.690805 10 O -0.325459 0.690820 11 O -0.320514 0.675424 12 O -0.320510 0.675424 13 O -0.296049 0.737568 14 V -0.084637 0.943364 15 V -0.009836 1.335214 16 V 0.071690 1.106120 17 V 0.071704 1.106122 18 V 0.393683 1.420271 19 V 0.405000 1.540597 20 V 0.405006 1.540597 21 V 0.444097 1.097976 22 V 0.453558 1.213787 23 V 0.453560 1.213804 24 V 0.462894 1.433107 25 V 0.509849 1.179648 26 V 0.509854 1.179649 27 V 0.517911 1.277373 28 V 0.523405 1.148133 29 V 0.523420 1.148134 30 V 0.583233 1.215951 31 V 1.163859 2.140625 32 V 1.163864 2.140619 33 V 1.339802 2.344018 34 V 1.358949 2.464233 35 V 1.358967 2.464242 36 V 18.829868 4.274307 37 V 19.132518 4.329153 38 V 19.132602 4.329158 Total kinetic energy from orbitals= 3.755903897261D+01 Exact polarizability: 62.765 0.001 62.765 0.000 0.000 14.646 Approx polarizability: 92.066 0.000 92.066 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: BBr3 optimisation 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 -6.85671 2 B 1 S Val( 2S) 0.91454 -0.29278 3 B 1 S Ryd( 3S) 0.00341 0.69282 4 B 1 px Val( 2p) 0.78555 -0.06968 5 B 1 px Ryd( 3p) 0.01853 0.85365 6 B 1 py Val( 2p) 0.78555 -0.06966 7 B 1 py Ryd( 3p) 0.01853 0.85370 8 B 1 pz Val( 2p) 0.56572 -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 1.16252 13 B 1 dx2y2 Ryd( 3d) 0.00403 1.31251 14 B 1 dz2 Ryd( 3d) 0.00156 1.31654 15 Br 2 S Val( 4S) 1.82607 -0.66765 16 Br 2 S Ryd( 5S) 0.00036 18.43319 17 Br 2 px Val( 4p) 1.92850 -0.30684 18 Br 2 px Ryd( 5p) 0.00080 0.59465 19 Br 2 py Val( 4p) 1.39746 -0.28337 20 Br 2 py Ryd( 5p) 0.00160 0.51967 21 Br 2 pz Val( 4p) 1.80926 -0.31082 22 Br 2 pz Ryd( 5p) 0.00058 0.50582 23 Br 3 S Val( 4S) 1.82608 -0.66765 24 Br 3 S Ryd( 5S) 0.00036 18.43318 25 Br 3 px Val( 4p) 1.49432 -0.28765 26 Br 3 px Ryd( 5p) 0.00145 0.53335 27 Br 3 py Val( 4p) 1.83163 -0.30256 28 Br 3 py Ryd( 5p) 0.00094 0.58098 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 18.43315 33 Br 4 px Val( 4p) 1.56612 -0.29082 34 Br 4 px Ryd( 5p) 0.00135 0.54348 35 Br 4 py Val( 4p) 1.75984 -0.29939 36 Br 4 py Ryd( 5p) 0.00105 0.57083 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 -0.10608 1.99990 3.05136 0.05482 5.10608 Br 2 0.03538 28.00000 6.96128 0.00333 34.96462 Br 3 0.03536 28.00000 6.96131 0.00333 34.96464 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) 1.90 109.35259 0.64741 1 4 0 8 2 1 0.27 3(1) 1.80 109.16249 0.83751 1 3 0 9 0 1 0.27 4(2) 1.80 109.16249 0.83751 1 3 0 9 0 1 0.27 5(1) 1.70 109.16249 0.83751 1 3 0 9 0 1 0.27 6(2) 1.70 109.16249 0.83751 1 3 0 9 0 1 0.27 7(1) 1.60 109.16249 0.83751 1 3 0 9 0 1 0.27 8(2) 1.60 109.16249 0.83751 1 3 0 9 0 1 0.27 9(1) 1.50 109.16249 0.83751 1 3 0 9 0 1 0.27 10(2) 1.50 109.16249 0.83751 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%) 0.3421* 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 -0.0050 0.0651 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 -0.0630 -0.0030 0.8120 0.0385 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0431 -0.0236 ( 60.62%) 0.7786*Br 2 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.0686 0.0026 -0.8847 -0.0336 0.0000 0.0000 3. (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 0.7347 0.0348 -0.3514 -0.0167 0.0000 0.0000 -0.0340 0.0000 0.0000 0.0274 -0.0236 ( 60.62%) 0.7786*Br 3 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 -0.8005 -0.0304 0.3829 0.0145 0.0000 0.0000 4. (1.99562) 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 -0.6717 -0.0319 -0.4605 -0.0218 0.0000 0.0000 0.0407 0.0000 0.0000 0.0157 -0.0236 ( 60.62%) 0.7786*Br 4 s( 21.14%)p 3.73( 78.86%) 0.4596 0.0115 0.7319 0.0278 0.5018 0.0191 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 -0.0356 -0.0004 0.4584 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 0.9970 -0.0101 0.0774 -0.0008 0.0000 0.0000 8. (1.98385) LP ( 1)Br 3 s( 78.86%)p 0.27( 21.14%) 0.8880 -0.0031 0.4147 0.0047 -0.1984 -0.0023 0.0000 0.0000 9. (1.93192) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4315 -0.0044 0.9021 -0.0092 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 -0.3792 -0.0043 -0.2600 -0.0030 0.0000 0.0000 12. (1.93193) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5655 0.0058 0.8247 -0.0084 0.0000 0.0000 13. (1.80949) 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 0.9632 0.0000 0.0001 0.0000 0.0000 -0.2550 0.0000 0.0000 0.0603 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 0.0001 0.0000 -0.0001 -0.0597 0.9632 0.0000 0.0000 -0.0603 0.0000 0.0000 -0.2550 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 0.0033 0.0000 -0.0772 0.9949 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 -0.0001 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 0.0001 0.0380 0.2575 0.0090 0.0609 0.0000 0.0000 0.9636 0.0000 0.0000 -0.0001 0.0000 19. (0.00207) RY*( 6) B 1 s( 0.00%)p 1.00( 7.15%)d12.99( 92.85%) 0.0000 0.0000 0.0001 -0.0090 -0.0609 0.0380 0.2574 0.0000 0.0000 0.0001 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 0.9970 0.0774 0.0000 0.0000 21. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 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 0.0001 -0.0101 -0.9969 -0.0008 -0.0775 0.0000 0.0000 24. (0.00056) RY*( 2)Br 2 s( 38.52%)p 1.60( 61.48%) -0.0101 0.6206 -0.0025 0.0608 0.0325 -0.7810 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 0.0012 -0.0043 -0.4330 -0.0092 -0.9013 0.0000 0.0000 28. (0.00056) RY*( 2)Br 3 s( 38.52%)p 1.60( 61.48%) -0.0101 0.6205 0.0294 -0.7058 -0.0140 0.3399 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 0.0011 0.0057 0.5667 -0.0084 -0.8239 0.0000 0.0000 32. (0.00056) RY*( 2)Br 4 s( 38.52%)p 1.60( 61.48%) -0.0101 0.6205 -0.0269 0.6451 -0.0184 0.4446 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. (0.37453) 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 -0.0050 0.0651 0.0000 0.0000 ( 11.70%) -0.3421*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 -0.0630 -0.0030 0.8120 0.0385 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0431 -0.0236 ( 39.38%) -0.6276*Br 2 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.0686 0.0026 -0.8847 -0.0336 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 0.7347 0.0348 -0.3514 -0.0167 0.0000 0.0000 -0.0340 0.0000 0.0000 0.0274 -0.0236 ( 39.38%) -0.6276*Br 3 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 -0.8005 -0.0304 0.3829 0.0145 0.0000 0.0000 38. (0.07149) 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 -0.6717 -0.0319 -0.4605 -0.0218 0.0000 0.0000 0.0407 0.0000 0.0000 0.0157 -0.0236 ( 39.38%) -0.6276*Br 4 s( 21.14%)p 3.73( 78.86%) 0.4596 0.0115 0.7319 0.0278 0.5018 0.0191 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 94.4 0.0 0.0 90.0 0.0 0.0 90.0 7. LP ( 2)Br 2 -- -- 90.0 4.4 -- -- -- -- 9. LP ( 2)Br 3 -- -- 90.0 64.4 -- -- -- -- 10. LP ( 3)Br 3 -- -- 0.0 0.0 -- -- -- -- 12. LP ( 2)Br 4 -- -- 90.0 124.4 -- -- -- -- 13. LP ( 3)Br 4 -- -- 0.0 0.0 -- -- -- -- 35. BD*( 1) B 1 -Br 2 90.0 94.4 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 / 15. RY*( 2) B 1 8.83 1.49 0.103 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 0.56 1.94 0.030 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 4.55 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 / 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 7.23 1.49 0.093 8. LP ( 1)Br 3 / 15. RY*( 2) B 1 1.65 1.49 0.044 8. LP ( 1)Br 3 / 17. RY*( 4) B 1 0.89 1.32 0.031 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 / 14. RY*( 1) B 1 0.85 1.17 0.029 9. LP ( 2)Br 3 / 15. RY*( 2) B 1 3.72 1.17 0.060 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 6.04 1.49 0.085 11. LP ( 1)Br 4 / 15. RY*( 2) B 1 2.84 1.49 0.058 11. LP ( 1)Br 4 / 17. RY*( 4) B 1 0.89 1.32 0.031 11. LP ( 1)Br 4 / 18. RY*( 5) B 1 0.50 1.94 0.028 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 1.46 1.17 0.037 12. LP ( 2)Br 4 / 15. RY*( 2) B 1 3.11 1.17 0.055 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 -0.62136 3. BD ( 1) B 1 -Br 3 1.99562 -0.62134 4. BD ( 1) B 1 -Br 4 1.99562 -0.62134 5. CR ( 1) B 1 1.99990 -6.85668 6. LP ( 1)Br 2 1.98384 -0.63024 15(v),26(g),24(g),37(v) 38(v),17(v),19(v) 7. LP ( 2)Br 2 1.93192 -0.30691 38(v),37(v),14(v),28(r) 32(r),30(r),34(r) 8. LP ( 1)Br 3 1.98385 -0.63024 14(v),30(g),28(g),15(v) 36(v),38(v),17(v) 9. LP ( 2)Br 3 1.93192 -0.30691 38(v),36(v),15(v),32(r) 24(r),26(r),34(r),14(v) 10. LP ( 3)Br 3 1.80948 -0.31109 35(v),20(v) 11. LP ( 1)Br 4 1.98385 -0.63024 14(v),15(v),34(g),32(g) 36(v),37(v),17(v),18(v) 12. LP ( 2)Br 4 1.93193 -0.30691 37(v),36(v),15(v),28(r) 24(r),14(v),26(r),30(r) 13. LP ( 3)Br 4 1.80949 -0.31109 35(v),20(v) 14. RY*( 1) B 1 0.02019 0.86444 15. RY*( 2) B 1 0.02019 0.86449 16. RY*( 3) B 1 0.00410 1.15687 17. RY*( 4) B 1 0.00344 0.68825 18. RY*( 5) B 1 0.00207 1.31412 19. RY*( 6) B 1 0.00207 1.31415 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 1.32034 23. RY*( 1)Br 2 0.00059 0.59504 24. RY*( 2)Br 2 0.00056 6.38100 25. RY*( 3)Br 2 0.00038 0.50606 26. RY*( 4)Br 2 0.00003 12.55478 27. RY*( 1)Br 3 0.00059 0.59507 28. RY*( 2)Br 3 0.00056 6.38023 29. RY*( 3)Br 3 0.00037 0.50610 30. RY*( 4)Br 3 0.00003 12.55551 31. RY*( 1)Br 4 0.00059 0.59504 32. RY*( 2)Br 4 0.00056 6.37993 33. RY*( 3)Br 4 0.00037 0.50611 34. RY*( 4)Br 4 0.00003 12.55578 35. BD*( 1) B 1 -Br 2 0.37453 -0.12456 16(g) 36. BD*( 2) B 1 -Br 2 0.07148 0.16529 37. BD*( 1) B 1 -Br 3 0.07148 0.16525 38. BD*( 1) B 1 -Br 4 0.07149 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 --- -5.0430 -0.0002 -0.0001 0.0001 2.0030 3.3783 Low frequencies --- 155.8909 155.9427 267.7109 Diagonal vibrational polarizability: 14.8818994 14.8878964 0.6889612 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 -- 155.8909 155.9427 267.7109 Red. masses -- 68.4171 68.4331 78.9183 Frc consts -- 0.9796 0.9805 3.3324 IR Inten -- 0.0869 0.0853 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.08 0.39 0.00 -0.38 -0.08 0.00 0.00 0.00 0.00 2 35 0.03 0.51 0.00 0.55 -0.02 0.00 -0.04 0.58 0.00 3 35 -0.47 -0.26 0.00 -0.22 0.48 0.00 0.52 -0.25 0.00 4 35 0.45 -0.31 0.00 -0.27 -0.44 0.00 -0.48 -0.33 0.00 4 5 6 A" A' A' Frequencies -- 377.6224 762.5332 762.6628 Red. masses -- 11.4470 11.7076 11.7072 Frc consts -- 0.9617 4.0109 4.0121 IR Inten -- 3.6507 319.6398 319.5724 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 1.00 -0.35 0.93 0.00 0.93 0.35 0.00 2 35 0.00 0.00 -0.05 0.01 -0.08 0.00 -0.01 -0.02 0.00 3 35 0.00 0.00 -0.05 0.05 -0.03 0.00 -0.05 0.02 0.00 4 35 0.00 0.00 -0.05 -0.01 -0.02 0.00 -0.07 -0.04 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 -- 1581.090881581.100913162.19180 X 0.81988 -0.57254 0.00000 Y 0.57254 0.81988 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): 1.14145 1.14145 0.57072 Zero-point vibrational energy 14847.8 (Joules/Mol) 3.54872 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.29 224.37 385.18 543.31 1097.11 (Kelvin) 1097.30 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= -64.425721 Sum of electronic and thermal Enthalpies= -64.424777 Sum of electronic and thermal Free Energies= -64.463361 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 0.239243D+13 12.378838 28.503329 Total V=0 0.955129D+15 14.980062 34.492868 Vib (Bot) 0.155069D-01 -1.809474 -4.166467 Vib (Bot) 1 0.129846D+01 0.113428 0.261178 Vib (Bot) 2 0.129801D+01 0.113277 0.260831 Vib (Bot) 3 0.722743D+00 -0.141016 -0.324701 Vib (Bot) 4 0.479594D+00 -0.319126 -0.734815 Vib (V=0) 0.619085D+01 0.791750 1.823072 Vib (V=0) 1 0.189140D+01 0.276784 0.637318 Vib (V=0) 2 0.189098D+01 0.276687 0.637095 Vib (V=0) 3 0.137884D+01 0.139514 0.321242 Vib (V=0) 4 0.119283D+01 0.076578 0.176327 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.153290D+09 8.185513 18.847841 Rotational 0.100647D+07 6.002799 13.821955 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000007642 -0.000024283 0.000000000 2 35 0.000001393 0.000010648 0.000000000 3 35 -0.000010877 0.000008109 0.000000000 4 35 0.000001842 0.000005526 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024283 RMS 0.000009043 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 0.22579 Y1 0.00003 0.22572 Z1 0.00000 0.00000 0.05677 X2 -0.02008 0.00857 0.00000 0.02734 Y2 0.00861 -0.13046 0.00000 -0.01124 0.17146 Z2 0.00000 0.00000 -0.01894 0.00000 0.00000 X3 -0.11030 0.04348 0.00000 -0.00591 0.01335 Y3 0.04343 -0.04016 0.00000 0.01852 -0.01822 Z3 0.00000 0.00000 -0.01890 0.00000 0.00000 X4 -0.09541 -0.05208 0.00000 -0.00135 -0.01072 Y4 -0.05207 -0.05511 0.00000 -0.01586 -0.02278 Z4 0.00000 0.00000 -0.01893 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00634 X3 0.00000 0.14512 Y3 0.00000 -0.05676 0.05358 Z3 0.00630 0.00000 0.00000 0.00630 X4 0.00000 -0.02892 -0.00520 0.00000 0.12568 Y4 0.00000 -0.00007 0.00480 0.00000 0.06800 Z4 0.00630 0.00000 0.00000 0.00630 0.00000 Y4 Z4 Y4 0.07309 Z4 0.00000 0.00633 ITU= 0 Eigenvalues --- 0.06332 0.06337 0.07533 0.21404 0.35208 Eigenvalues --- 0.35213 Angle between quadratic step and forces= 33.77 degrees. ClnCor: largest displacement from symmetrization is 9.18D-15 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= -0.000001 0.000004 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 0.00001 0.00001 0.00001 Y1 0.00006 -0.00002 0.00000 -0.00010 -0.00009 -0.00004 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -0.28270 0.00000 0.00000 0.00002 0.00002 -0.28268 Y2 3.64368 0.00001 0.00000 0.00000 0.00000 3.64368 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.29688 -0.00001 0.00000 -0.00001 -0.00001 3.29687 Y3 -1.57701 0.00001 0.00000 0.00006 0.00006 -1.57695 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -3.01418 0.00000 0.00000 -0.00002 -0.00002 -3.01420 Y4 -2.06668 0.00001 0.00000 0.00002 0.00003 -2.06665 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000092 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-1.575225D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-132-1-1\Freq\RB3LYP\Gen\B1Br3\SCAN-USER-1\03-May-2018\0\\ # freq b3lyp/gen pop=(FULL,nbo) geom=connectivity gfinput pseudo=read\ \BBr3 optimisation\\0,1\B,0.,0.00003,0.\Br,-0.149598,1.928154,0.\Br,1. 744633,-0.834519,0.\Br,-1.595035,-1.09364,0.\\Version=ES64L-G09RevD.01 \State=1-A'\HF=-64.436449\RMSD=2.866e-09\RMSF=9.043e-06\ZeroPoint=0.00 56552\Thermal=0.0107277\Dipole=0.0000285,0.0000842,0.\DipoleDeriv=1.83 77061,-0.0001593,0.,-0.0000957,1.8377474,0.,0.,0.,0.1984829,-0.191556, 0.0657041,0.,0.0657565,-1.0336134,0.,0.,0.,-0.0661599,-0.8800315,0.331 8418,0.,0.3318035,-0.3451267,0.,0.,0.,-0.0661493,-0.7661186,-0.3973866 ,0.,-0.3974643,-0.4590072,0.,0.,0.,-0.0661737\Polar=62.7654672,0.00096 38,62.7648306,0.,0.,14.6456081\PG=CS [SG(B1Br3)]\NImag=0\\0.22578922,0 .00002751,0.22572249,0.,0.,0.05677110,-0.02007941,0.00857133,0.,0.0273 3959,0.00861263,-0.13045705,0.,-0.01123808,0.17146016,0.,0.,-0.0189422 2,0.,0.,0.00634127,-0.11029533,0.04347991,0.,-0.00591206,0.01334522,0. ,0.14512424,0.04343330,-0.04015897,0.,0.01852373,-0.01822379,0.,-0.056 75866,0.05358465,0.,0.,-0.01889941,0.,0.,0.00629953,0.,0.,0.00630016,- 0.09541448,-0.05207875,0.,-0.00134812,-0.01071977,0.,-0.02891685,-0.00 519837,0.,0.12567945,-0.05207344,-0.05510647,0.,-0.01585698,-0.0227793 1,0.,-0.00006648,0.00479810,0.,0.06799689,0.07308768,0.,0.,-0.01892948 ,0.,0.,0.00630141,0.,0.,0.00629971,0.,0.,0.00632836\\-0.00000764,0.000 02428,0.,-0.00000139,-0.00001065,0.,0.00001088,-0.00000811,0.,-0.00000 184,-0.00000553,0.\\\@ MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 0 minutes 37.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Thu May 3 17:14:41 2018.