Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10047737/Gau-5719.inp" -scrdir="/home/scan-user-1/run/10047737/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 5723. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 22-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1707209.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; ----------------- BBr3 optimisation ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00014 0. Br 1.93032 0.11891 0. Br -1.06828 1.61221 0. Br -0.86204 -1.73114 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 0.000135 0.000000 2 35 0 1.930315 0.118911 0.000000 3 35 0 -1.068278 1.612206 0.000000 4 35 0 -0.862037 -1.731136 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.933966 0.000000 3 Br 1.933906 3.349849 0.000000 4 Br 1.934013 3.349612 3.349697 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 0.000135 0.000000 2 35 0 1.930315 0.118911 0.000000 3 35 0 -1.068278 1.612206 0.000000 4 35 0 -0.862037 -1.731136 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1415325 1.1413437 0.5707190 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 51.9530168186 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) = -64.4364495192 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 4.39D+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 5.48D-01. 12 vectors produced by pass 2 Test12= 2.17D-15 6.67D-09 XBig12= 4.47D-02 8.60D-02. 12 vectors produced by pass 3 Test12= 2.17D-15 6.67D-09 XBig12= 7.83D-05 2.69D-03. 12 vectors produced by pass 4 Test12= 2.17D-15 6.67D-09 XBig12= 1.44D-07 1.57D-04. 7 vectors produced by pass 5 Test12= 2.17D-15 6.67D-09 XBig12= 4.90D-10 8.59D-06. 3 vectors produced by pass 6 Test12= 2.17D-15 6.67D-09 XBig12= 6.92D-13 2.00D-07. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 70 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 -0.79056 -0.79053 -0.50782 Alpha occ. eigenvalues -- -0.42371 -0.42369 -0.37927 -0.32546 -0.32546 Alpha occ. eigenvalues -- -0.32052 -0.32050 -0.29605 Alpha virt. eigenvalues -- -0.08464 -0.00984 0.07167 0.07171 0.39368 Alpha virt. eigenvalues -- 0.40500 0.40501 0.44410 0.45355 0.45356 Alpha virt. eigenvalues -- 0.46289 0.50984 0.50986 0.51791 0.52340 Alpha virt. eigenvalues -- 0.52343 0.58323 1.16385 1.16387 1.33980 Alpha virt. eigenvalues -- 1.35895 1.35896 18.82985 19.13242 19.13264 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -6.89864 -0.83672 -0.79056 -0.79053 -0.50782 1 1 B 1S 0.99487 -0.10359 0.00002 -0.00001 -0.15774 2 2S 0.03530 0.19394 -0.00003 0.00002 0.33060 3 2PX 0.00000 -0.00001 -0.10663 -0.09713 -0.00001 4 2PY 0.00000 0.00004 0.09714 -0.10661 0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01734 0.07863 -0.00002 0.00002 0.25524 7 3PX 0.00000 0.00000 0.00220 0.00200 0.00000 8 3PY 0.00000 -0.00002 -0.00200 0.00219 -0.00001 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4D 0 -0.00029 -0.02070 0.00000 0.00000 -0.02202 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00000 -0.01193 -0.01579 0.00000 14 4D-2 0.00000 -0.00001 -0.01579 0.01194 -0.00001 15 2 Br 1S -0.00013 0.14148 -0.15707 -0.16182 -0.08656 16 2S 0.00203 0.36237 -0.41605 -0.42865 -0.27755 17 3PX 0.00063 -0.06612 0.04257 0.04480 -0.21260 18 3PY 0.00004 -0.00407 0.01045 -0.00484 -0.01308 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PX -0.00111 -0.02293 0.01819 0.01961 -0.11857 21 4PY -0.00007 -0.00141 0.00824 -0.00570 -0.00729 22 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3 Br 1S -0.00013 0.14155 0.21865 -0.05506 -0.08656 24 2S 0.00203 0.36254 0.57917 -0.14584 -0.27757 25 3PX -0.00035 0.03660 0.03095 -0.01715 0.11769 26 3PY 0.00053 -0.05524 -0.05151 0.00676 -0.17759 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PX 0.00062 0.01270 0.01234 -0.01162 0.06564 29 4PY -0.00093 -0.01916 -0.02299 0.00015 -0.09905 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 4 Br 1S -0.00013 0.14144 -0.06167 0.21695 -0.08655 32 2S 0.00203 0.36226 -0.16336 0.57466 -0.27753 33 3PX -0.00028 0.02952 -0.01693 0.02388 0.09492 34 3PY -0.00057 0.05929 -0.01049 0.05465 0.19065 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PX 0.00050 0.01023 -0.01179 0.00906 0.05294 37 4PY 0.00100 0.02056 -0.00231 0.02428 0.10632 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.42371 -0.42369 -0.37927 -0.32546 -0.32546 1 1 B 1S -0.00001 0.00000 0.00000 0.00000 0.00000 2 2S 0.00001 0.00000 0.00000 -0.00001 0.00001 3 2PX 0.26079 -0.23153 0.00000 -0.08548 -0.05242 4 2PY -0.23155 -0.26077 0.00000 0.05239 -0.08549 5 2PZ 0.00000 0.00000 0.25073 0.00000 0.00000 6 3S 0.00003 0.00002 0.00000 -0.00002 0.00003 7 3PX 0.09128 -0.08106 0.00000 0.06503 0.03983 8 3PY -0.08105 -0.09130 0.00000 -0.03987 0.06499 9 3PZ 0.00000 0.00000 0.17892 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 0.00001 0.00000 0.00000 13 4D+2 0.00873 -0.01124 0.00000 -0.03126 -0.02824 14 4D-2 0.01125 0.00873 0.00000 -0.02823 0.03126 15 2 Br 1S -0.04602 0.04621 0.00000 -0.00117 -0.00082 16 2S -0.16622 0.16690 0.00000 -0.02705 -0.01895 17 3PX -0.23647 0.25181 0.00000 0.19222 0.10405 18 3PY -0.13144 -0.10091 0.00000 -0.22425 0.34276 19 3PZ 0.00000 0.00000 0.27206 0.00000 0.00000 20 4PX -0.15703 0.16775 0.00000 0.17706 0.09611 21 4PY -0.09159 -0.07126 0.00000 -0.20459 0.31293 22 4PZ 0.00000 0.00000 0.21560 0.00000 0.00000 23 3 Br 1S 0.06303 0.01673 0.00000 0.00130 -0.00061 24 2S 0.22765 0.06043 0.00000 0.02997 -0.01395 25 3PX -0.14948 -0.18174 0.00000 0.25331 0.25934 26 3PY 0.30206 -0.01394 0.00000 -0.06865 0.28198 27 3PZ 0.00000 0.00000 0.27214 0.00000 0.00000 28 4PX -0.09816 -0.12563 0.00000 0.23220 0.23626 29 4PY 0.20175 -0.01242 0.00000 -0.06416 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0.00000 0.01729 38 4PZ 0.00000 0.00000 0.00000 -0.08395 0.00000 21 22 23 24 25 21 4PY 0.50879 22 4PZ 0.00000 0.47252 23 3 Br 1S -0.00975 0.00000 0.16524 24 2S -0.05706 0.00000 0.45083 1.24353 25 3PX -0.07165 0.00000 -0.01917 -0.08004 0.57133 26 3PY 0.03207 0.00000 0.02892 0.12075 0.08627 27 3PZ 0.00000 -0.08395 0.00000 0.00000 0.00000 28 4PX -0.08049 0.00000 -0.01735 -0.06211 0.48503 29 4PY 0.04196 0.00000 0.02619 0.09372 0.12037 30 4PZ 0.00000 -0.09680 0.00000 0.00000 0.00000 31 4 Br 1S 0.01041 0.00000 -0.00009 0.00048 0.00737 32 2S 0.05924 0.00000 0.00048 0.00334 0.04799 33 3PX 0.07948 0.00000 0.00937 0.05640 -0.00161 34 3PY 0.04431 0.00000 -0.01566 -0.06485 0.00774 35 3PZ 0.00000 -0.08396 0.00000 0.00000 0.00000 36 4PX 0.08746 0.00000 0.00664 0.04427 0.01093 37 4PY 0.05406 0.00000 -0.00932 -0.04183 0.02168 38 4PZ 0.00000 -0.09680 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.49834 27 3PZ 0.00000 0.57499 28 4PX 0.12037 0.00000 0.42051 29 4PY 0.38317 0.00000 0.13487 0.30640 30 4PZ 0.00000 0.51985 0.00000 0.00000 0.47249 31 4 Br 1S 0.01669 0.00000 0.00544 0.01007 0.00000 32 2S 0.07128 0.00000 0.03878 0.04694 0.00000 33 3PX -0.02168 0.00000 0.01161 -0.03618 0.00000 34 3PY 0.11094 0.00000 0.01624 0.12806 0.00000 35 3PZ 0.00000 -0.06543 0.00000 0.00000 -0.08396 36 4PX -0.03073 0.00000 0.01979 -0.04208 0.00000 37 4PY 0.12873 0.00000 0.02812 0.13268 0.00000 38 4PZ 0.00000 -0.08396 0.00000 0.00000 -0.09680 31 32 33 34 35 31 4 Br 1S 0.16524 32 2S 0.45083 1.24352 33 3PX -0.01546 -0.06456 0.59130 34 3PY -0.03106 -0.12967 -0.07476 0.47838 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.57497 36 4PX -0.01400 -0.05012 0.51288 -0.10429 0.00000 37 4PY -0.02812 -0.10065 -0.10430 0.35534 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.51987 36 37 38 36 4PX 0.45171 37 4PY -0.11685 0.27522 38 4PZ 0.00000 0.00000 0.47253 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 0.12574 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 0.00259 0.00001 0.00000 16 2S 0.00039 -0.00805 0.00323 0.00001 0.00000 17 3PX -0.00090 0.02840 0.07607 0.00039 0.00000 18 3PY 0.00000 0.00011 0.00039 0.00191 0.00000 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00772 20 4PX -0.00374 0.03983 0.05962 0.00037 0.00000 21 4PY -0.00001 0.00015 0.00037 0.00123 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.00000 0.01806 23 3 Br 1S 0.00000 -0.00018 0.00079 0.00180 0.00000 24 2S 0.00039 -0.00805 0.00099 0.00225 0.00000 25 3PX -0.00028 0.00870 0.00257 0.02226 0.00000 26 3PY -0.00063 0.01981 0.02225 0.03169 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00772 28 4PX -0.00115 0.01220 -0.00162 0.02095 0.00000 29 4PY -0.00261 0.02778 0.02095 0.02131 0.00000 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.01806 31 4 Br 1S 0.00000 -0.00018 0.00052 0.00208 0.00000 32 2S 0.00039 -0.00805 0.00064 0.00259 0.00000 33 3PX -0.00018 0.00566 0.00016 0.01670 0.00000 34 3PY -0.00073 0.02284 0.01671 0.04518 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00772 36 4PX -0.00075 0.00794 -0.00266 0.01573 0.00000 37 4PY -0.00301 0.03203 0.01573 0.03280 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 -0.00628 -0.00002 0.00000 0.00012 16 2S -0.02974 -0.03610 -0.00014 0.00000 0.00017 17 3PX 0.02675 0.01408 0.00026 0.00000 0.00134 18 3PY 0.00010 0.00026 0.01750 0.00000 0.00001 19 3PZ 0.00000 0.00000 0.00000 0.01685 0.00000 20 4PX 0.03440 0.00782 0.00030 0.00000 0.00022 21 4PY 0.00013 0.00030 0.03481 0.00000 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.03188 0.00000 23 3 Br 1S -0.00400 -0.00192 -0.00438 0.00000 0.00012 24 2S -0.02974 -0.01106 -0.02518 0.00000 0.00017 25 3PX 0.00819 0.00192 0.01481 0.00000 0.00041 26 3PY 0.01865 0.01480 0.00058 0.00000 0.00093 27 3PZ 0.00000 0.00000 0.00000 0.01686 0.00000 28 4PX 0.01054 0.00982 0.01709 0.00000 0.00007 29 4PY 0.02398 0.01709 -0.00077 0.00000 0.00016 30 4PZ 0.00000 0.00000 0.00000 0.03188 0.00000 31 4 Br 1S -0.00399 -0.00125 -0.00505 0.00000 0.00012 32 2S -0.02973 -0.00720 -0.02903 0.00000 0.00017 33 3PX 0.00533 0.00598 0.01112 0.00000 0.00027 34 3PY 0.02152 0.01112 0.00390 0.00000 0.00108 35 3PZ 0.00000 0.00000 0.00000 0.01685 0.00000 36 4PX 0.00686 0.01698 0.01284 0.00000 0.00004 37 4PY 0.02768 0.01284 0.00059 0.00000 0.00018 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 0.00075 0.00001 0.16524 16 2S 0.00000 0.00000 0.00207 0.00003 0.32533 17 3PX 0.00000 0.00000 0.00571 0.00016 0.00000 18 3PY 0.00000 0.00000 0.00012 0.00226 0.00000 19 3PZ 0.00218 0.00001 0.00000 0.00000 0.00000 20 4PX 0.00000 0.00000 0.00148 0.00007 0.00000 21 4PY 0.00000 0.00000 0.00010 0.00343 0.00000 22 4PZ 0.00325 0.00001 0.00000 0.00000 0.00000 23 3 Br 1S 0.00000 0.00000 0.00012 0.00064 0.00000 24 2S 0.00000 0.00000 0.00032 0.00179 0.00000 25 3PX 0.00000 0.00000 0.00301 0.00043 0.00000 26 3PY 0.00000 0.00000 -0.00011 0.00492 0.00000 27 3PZ 0.00067 0.00152 0.00000 0.00000 0.00000 28 4PX 0.00000 0.00000 0.00296 -0.00003 -0.00039 29 4PY 0.00000 0.00000 0.00027 0.00188 0.00002 30 4PZ 0.00099 0.00226 0.00000 0.00000 0.00000 31 4 Br 1S 0.00000 0.00000 0.00028 0.00048 0.00000 32 2S 0.00000 0.00000 0.00076 0.00134 0.00000 33 3PX 0.00000 0.00000 0.00319 -0.00012 0.00000 34 3PY 0.00000 0.00000 0.00045 0.00473 0.00000 35 3PZ 0.00043 0.00175 0.00000 0.00000 0.00000 36 4PX 0.00000 0.00000 0.00285 0.00029 -0.00036 37 4PY 0.00000 0.00000 -0.00004 0.00198 -0.00001 38 4PZ 0.00065 0.00261 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 1.24353 17 3PX 0.00000 0.44187 18 3PY 0.00000 0.00000 0.62781 19 3PZ 0.00000 0.00000 0.00000 0.57498 20 4PX 0.00000 0.20686 0.00000 0.00000 0.21813 21 4PY 0.00000 0.00000 0.38317 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 -0.00020 24 2S 0.00007 -0.00037 -0.00038 0.00000 -0.00207 25 3PX -0.00083 -0.00017 -0.00006 0.00000 -0.00629 26 3PY 0.00008 -0.00003 -0.00001 0.00000 -0.00066 27 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 28 4PX -0.00568 -0.00604 -0.00257 0.00000 -0.02395 29 4PY 0.00084 -0.00077 -0.00025 0.00000 -0.00143 30 4PZ 0.00000 0.00000 0.00000 -0.00086 0.00000 31 4 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00015 32 2S 0.00007 -0.00026 -0.00049 0.00000 -0.00128 33 3PX -0.00079 -0.00013 -0.00008 0.00000 -0.00471 34 3PY 0.00004 -0.00005 -0.00002 0.00000 -0.00107 35 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 36 4PX -0.00544 -0.00446 -0.00322 0.00000 -0.01768 37 4PY 0.00061 -0.00115 -0.00079 0.00000 -0.00278 38 4PZ 0.00000 0.00000 0.00000 -0.00086 0.00000 21 22 23 24 25 21 4PY 0.50879 22 4PZ 0.00000 0.47252 23 3 Br 1S -0.00017 0.00000 0.16524 24 2S -0.00276 0.00000 0.32533 1.24353 25 3PX -0.00245 0.00000 0.00000 0.00000 0.57133 26 3PY -0.00022 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 -0.00086 0.00000 0.00000 0.00000 28 4PX -0.01123 0.00000 0.00000 0.00000 0.32962 29 4PY -0.00026 0.00000 0.00000 0.00000 0.00000 30 4PZ 0.00000 -0.00613 0.00000 0.00000 0.00000 31 4 Br 1S -0.00022 0.00000 0.00000 0.00000 0.00000 32 2S -0.00356 0.00000 0.00000 0.00007 0.00003 33 3PX -0.00314 0.00000 0.00000 -0.00004 0.00000 34 3PY -0.00071 0.00000 0.00000 -0.00071 0.00000 35 3PZ 0.00000 -0.00086 0.00000 0.00000 0.00000 36 4PX -0.01408 0.00000 -0.00002 -0.00030 0.00011 37 4PY -0.00234 0.00000 -0.00035 -0.00454 0.00011 38 4PZ 0.00000 -0.00614 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.49834 27 3PZ 0.00000 0.57499 28 4PX 0.00000 0.00000 0.42051 29 4PY 0.26040 0.00000 0.00000 0.30640 30 4PZ 0.00000 0.35329 0.00000 0.00000 0.47249 31 4 Br 1S 0.00000 0.00000 0.00001 -0.00038 0.00000 32 2S -0.00078 0.00000 0.00026 -0.00509 0.00000 33 3PX 0.00000 0.00000 0.00011 -0.00019 0.00000 34 3PY -0.00027 0.00000 0.00009 -0.00964 0.00000 35 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.00086 36 4PX -0.00016 0.00000 0.00123 -0.00090 0.00000 37 4PY -0.00969 0.00000 0.00060 -0.03781 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 1.24352 33 3PX 0.00000 0.00000 0.59130 34 3PY 0.00000 0.00000 0.00000 0.47838 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.57497 36 4PX 0.00000 0.00000 0.34855 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.24149 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.35330 36 37 38 36 4PX 0.45171 37 4PY 0.00000 0.27522 38 4PZ 0.00000 0.00000 0.47253 Gross orbital populations: 1 1 1 B 1S 1.99530 2 2S 0.62844 3 2PX 0.56727 4 2PY 0.56726 5 2PZ 0.25902 6 3S 0.36800 7 3PX 0.13370 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 0.78754 18 3PY 1.02576 19 3PZ 0.95330 20 4PX 0.50308 21 4PY 0.89134 22 4PZ 0.86503 23 3 Br 1S 0.48283 24 2S 1.48973 25 3PX 0.95340 26 3PY 0.85989 27 3PZ 0.95330 28 4PX 0.77344 29 4PY 0.62098 30 4PZ 0.86501 31 4 Br 1S 0.48283 32 2S 1.48972 33 3PX 0.97899 34 3PY 0.83432 35 3PZ 0.95329 36 4PX 0.81509 37 4PY 0.57934 38 4PZ 0.86505 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.922215 0.360643 0.360655 0.360660 2 Br 0.360643 6.790180 -0.076080 -0.076128 3 Br 0.360655 -0.076080 6.790116 -0.076110 4 Br 0.360660 -0.076128 -0.076110 6.790209 Mulliken charges: 1 1 B -0.004172 2 Br 0.001384 3 Br 0.001419 4 Br 0.001369 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.004172 2 Br 0.001384 3 Br 0.001419 4 Br 0.001369 APT charges: 1 1 B 1.291292 2 Br -0.430447 3 Br -0.430389 4 Br -0.430456 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 1.291292 2 Br -0.430447 3 Br -0.430389 4 Br -0.430456 Electronic spatial extent (au): = 394.7555 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0007 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6437 YY= -51.6440 ZZ= -50.4074 XY= -0.0009 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4120 YY= -0.4123 ZZ= 0.8243 XY= -0.0009 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0176 YYY= -0.7508 ZZZ= 0.0000 XYY= -4.0184 XXY= 0.7507 XXZ= 0.0000 XZZ= -0.0001 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -549.2504 YYYY= -549.2323 ZZZZ= -69.5394 XXXY= 0.0117 XXXZ= 0.0000 YYYX= 0.0161 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.0806 XXZZ= -107.0267 YYZZ= -107.0229 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0058 N-N= 5.195301681857D+01 E-N=-2.382192948204D+02 KE= 3.755901388437D+01 Symmetry A' KE= 3.368797284679D+01 Symmetry A" KE= 3.871041037577D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.898638 10.852061 2 O -0.836722 0.520675 3 O -0.790558 0.492028 4 O -0.790531 0.492028 5 O -0.507817 0.908208 6 O -0.423711 0.729922 7 O -0.423694 0.729877 8 O -0.379268 0.584674 9 O -0.325463 0.690785 10 O -0.325457 0.690836 11 O -0.320520 0.675422 12 O -0.320503 0.675425 13 O -0.296050 0.737566 14 V -0.084639 0.943362 15 V -0.009841 1.335215 16 V 0.071675 1.106128 17 V 0.071714 1.106125 18 V 0.393682 1.420277 19 V 0.404998 1.540649 20 V 0.405012 1.540549 21 V 0.444100 1.097973 22 V 0.453553 1.213765 23 V 0.453564 1.213794 24 V 0.462894 1.433104 25 V 0.509844 1.179644 26 V 0.509859 1.179654 27 V 0.517911 1.277368 28 V 0.523404 1.148151 29 V 0.523426 1.148128 30 V 0.583232 1.215952 31 V 1.163855 2.140629 32 V 1.163870 2.140612 33 V 1.339799 2.344013 34 V 1.358949 2.464213 35 V 1.358958 2.464247 36 V 18.829854 4.274306 37 V 19.132424 4.329155 38 V 19.132638 4.329151 Total kinetic energy from orbitals= 3.755901388437D+01 Exact polarizability: 62.766 -0.005 62.765 0.000 0.000 14.646 Approx polarizability: 92.069 -0.007 92.065 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 -6.85672 2 B 1 S Val( 2S) 0.91454 -0.29279 3 B 1 S Ryd( 3S) 0.00341 0.69281 4 B 1 px Val( 2p) 0.78555 -0.06967 5 B 1 px Ryd( 3p) 0.01853 0.85370 6 B 1 py Val( 2p) 0.78554 -0.06968 7 B 1 py Ryd( 3p) 0.01853 0.85363 8 B 1 pz Val( 2p) 0.56571 -0.16381 9 B 1 pz Ryd( 3p) 0.00135 0.40781 10 B 1 dxy Ryd( 3d) 0.00403 1.31251 11 B 1 dxz Ryd( 3d) 0.00169 1.16253 12 B 1 dyz Ryd( 3d) 0.00169 1.16253 13 B 1 dx2y2 Ryd( 3d) 0.00403 1.31250 14 B 1 dz2 Ryd( 3d) 0.00156 1.31654 15 Br 2 S Val( 4S) 1.82608 -0.66765 16 Br 2 S Ryd( 5S) 0.00036 18.43317 17 Br 2 px Val( 4p) 1.39625 -0.28332 18 Br 2 px Ryd( 5p) 0.00160 0.51950 19 Br 2 py Val( 4p) 1.92970 -0.30689 20 Br 2 py Ryd( 5p) 0.00080 0.59482 21 Br 2 pz Val( 4p) 1.80928 -0.31082 22 Br 2 pz Ryd( 5p) 0.00058 0.50583 23 Br 3 S Val( 4S) 1.82606 -0.66765 24 Br 3 S Ryd( 5S) 0.00036 18.43319 25 Br 3 px Val( 4p) 1.76769 -0.29975 26 Br 3 px Ryd( 5p) 0.00104 0.57193 27 Br 3 py Val( 4p) 1.55826 -0.29049 28 Br 3 py Ryd( 5p) 0.00136 0.54236 29 Br 3 pz Val( 4p) 1.80926 -0.31083 30 Br 3 pz Ryd( 5p) 0.00058 0.50583 31 Br 4 S Val( 4S) 1.82610 -0.66766 32 Br 4 S Ryd( 5S) 0.00036 18.43314 33 Br 4 px Val( 4p) 1.82496 -0.30225 34 Br 4 px Ryd( 5p) 0.00095 0.58006 35 Br 4 py Val( 4p) 1.50101 -0.28794 36 Br 4 py Ryd( 5p) 0.00144 0.53430 37 Br 4 pz Val( 4p) 1.80929 -0.31081 38 Br 4 pz Ryd( 5p) 0.00058 0.50584 [ 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 -0.10607 1.99990 3.05135 0.05482 5.10607 Br 2 0.03535 28.00000 6.96131 0.00333 34.96465 Br 3 0.03540 28.00000 6.96127 0.00333 34.96460 Br 4 0.03531 28.00000 6.96135 0.00333 34.96469 ======================================================================= * 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) 1.90 109.35262 0.64738 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) 1.80 109.16249 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) 1.90 109.35262 0.64738 1 4 0 8 2 1 0.27 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Effective Core 84.00000 Core 1.99990 ( 99.995% of 2) Valence Lewis 23.35272 ( 97.303% of 24) ================== ============================ Total Lewis 109.35262 ( 99.411% of 110) ----------------------------------------------------- Valence non-Lewis 0.58897 ( 0.535% of 110) Rydberg non-Lewis 0.05841 ( 0.053% of 110) ================== ============================ Total non-Lewis 0.64738 ( 0.589% of 110) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99562) BD ( 1) B 1 -Br 2 ( 39.38%) 0.6276* B 1 s( 33.28%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5769 -0.0027 0.8129 0.0386 0.0501 0.0024 0.0000 0.0000 0.0054 0.0000 0.0000 0.0433 -0.0236 ( 60.62%) 0.7786*Br 2 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 -0.8857 -0.0337 -0.0545 -0.0021 0.0000 0.0000 2. (1.99959) BD ( 1) B 1 -Br 3 ( 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 -0.0361 0.0544 0.0000 0.0000 ( 88.30%) 0.9397*Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0084 3. (1.99562) BD ( 2) B 1 -Br 3 ( 39.38%) 0.6276* B 1 s( 33.28%)p 2.00( 66.47%)d 0.01( 0.25%) 0.0000 0.5769 -0.0026 -0.4498 -0.0213 0.6789 0.0322 0.0000 0.0000 -0.0402 0.0000 0.0000 -0.0170 -0.0236 ( 60.62%) 0.7786*Br 3 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.4902 0.0186 -0.7397 -0.0281 0.0000 0.0000 4. (1.99561) BD ( 1) B 1 -Br 4 ( 39.38%) 0.6276* B 1 s( 33.27%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5768 -0.0027 -0.3630 -0.0172 -0.7290 -0.0346 0.0000 0.0000 0.0348 0.0000 0.0000 -0.0263 -0.0236 ( 60.62%) 0.7786*Br 4 s( 21.14%)p 3.73( 78.86%) 0.4596 0.0115 0.3955 0.0150 0.7944 0.0302 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 0.4589 0.0052 0.0283 0.0003 0.0000 0.0000 7. (1.93193) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) -0.0001 0.0000 -0.0614 0.0006 0.9981 -0.0102 0.0000 0.0000 8. (1.80948) LP ( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0107 9. (1.98384) LP ( 1)Br 3 s( 78.86%)p 0.27( 21.14%) 0.8880 -0.0031 -0.2539 -0.0029 0.3833 0.0044 0.0000 0.0000 10. (1.93191) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8335 -0.0085 0.5524 -0.0056 0.0000 0.0000 11. (1.98385) LP ( 1)Br 4 s( 78.86%)p 0.27( 21.14%) 0.8880 -0.0031 -0.2049 -0.0023 -0.4115 -0.0047 0.0000 0.0000 12. (1.93194) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8951 -0.0091 -0.4457 0.0045 0.0000 0.0000 13. (1.80950) 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 0.0122 0.0000 0.0000 0.0448 0.0000 0.0000 0.2582 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 0.0001 0.0008 -0.0123 -0.0597 0.9631 0.0000 0.0000 -0.2582 0.0000 0.0000 0.0449 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 -0.5513 0.8318 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 0.0000 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 0.0000 -0.0067 -0.0453 0.0385 0.2606 0.0000 0.0000 0.9635 0.0000 0.0000 -0.0123 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 0.2606 0.0067 0.0453 0.0000 0.0000 -0.0123 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 0.0001 0.0000 0.8336 0.5524 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 0.0014 0.0007 0.0597 -0.0102 -0.9982 0.0000 0.0000 24. (0.00056) RY*( 2)Br 2 s( 38.52%)p 1.60( 61.48%) -0.0101 0.6205 0.0325 -0.7821 0.0020 -0.0459 0.0000 0.0000 25. (0.00037) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0107 0.9999 26. (0.00003) RY*( 4)Br 2 s( 61.48%)p 0.63( 38.52%) 27. (0.00059) RY*( 1)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0021 -0.0085 -0.8321 -0.0055 -0.5546 0.0000 0.0000 28. (0.00056) RY*( 2)Br 3 s( 38.52%)p 1.60( 61.48%) -0.0101 0.6206 -0.0180 0.4356 0.0272 -0.6512 0.0000 0.0000 29. (0.00038) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 1.0000 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 0.0002 0.0091 0.8953 -0.0045 -0.4454 0.0000 0.0000 32. (0.00056) RY*( 2)Br 4 s( 38.51%)p 1.60( 61.49%) -0.0101 0.6205 -0.0145 0.3489 -0.0292 0.7015 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( 61.49%)p 0.63( 38.51%) 35. (0.07148) BD*( 1) B 1 -Br 2 ( 60.62%) 0.7786* B 1 s( 33.28%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5769 -0.0027 0.8129 0.0386 0.0501 0.0024 0.0000 0.0000 0.0054 0.0000 0.0000 0.0433 -0.0236 ( 39.38%) -0.6276*Br 2 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 -0.8857 -0.0337 -0.0545 -0.0021 0.0000 0.0000 36. (0.37452) BD*( 1) B 1 -Br 3 ( 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 -0.0361 0.0544 0.0000 0.0000 ( 11.70%) -0.3421*Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0084 37. (0.07147) BD*( 2) B 1 -Br 3 ( 60.62%) 0.7786* B 1 s( 33.28%)p 2.00( 66.47%)d 0.01( 0.25%) 0.0000 0.5769 -0.0026 -0.4498 -0.0213 0.6789 0.0322 0.0000 0.0000 -0.0402 0.0000 0.0000 -0.0170 -0.0236 ( 39.38%) -0.6276*Br 3 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.4902 0.0186 -0.7397 -0.0281 0.0000 0.0000 38. (0.07149) BD*( 1) B 1 -Br 4 ( 60.62%) 0.7786* B 1 s( 33.27%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5768 -0.0027 -0.3630 -0.0172 -0.7290 -0.0346 0.0000 0.0000 0.0348 0.0000 0.0000 -0.0263 -0.0236 ( 39.38%) -0.6276*Br 4 s( 21.14%)p 3.73( 78.86%) 0.4596 0.0115 0.3955 0.0150 0.7944 0.0302 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 ======================================================================================== 2. BD ( 1) B 1 -Br 3 90.0 123.5 0.0 0.0 90.0 0.0 0.0 90.0 7. LP ( 2)Br 2 -- -- 90.0 93.5 -- -- -- -- 8. LP ( 3)Br 2 -- -- 0.0 0.0 -- -- -- -- 10. LP ( 2)Br 3 -- -- 90.0 33.5 -- -- -- -- 12. LP ( 2)Br 4 -- -- 90.0 333.5 -- -- -- -- 13. LP ( 3)Br 4 -- -- 0.0 0.0 -- -- -- -- 36. BD*( 1) B 1 -Br 3 90.0 123.5 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 2. BD ( 1) B 1 -Br 3 / 36. BD*( 1) B 1 -Br 3 0.66 0.22 0.012 6. LP ( 1)Br 2 / 14. RY*( 1) B 1 8.86 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 0.57 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*( 2) 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 / 15. RY*( 2) B 1 4.57 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*( 2) 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 ( 3)Br 2 / 20. RY*( 7) B 1 0.72 1.47 0.031 8. LP ( 3)Br 2 / 36. BD*( 1) B 1 -Br 3 33.91 0.19 0.074 9. LP ( 1)Br 3 / 14. RY*( 1) B 1 2.61 1.49 0.056 9. LP ( 1)Br 3 / 15. RY*( 2) B 1 6.28 1.49 0.087 9. LP ( 1)Br 3 / 17. RY*( 4) B 1 0.89 1.32 0.031 9. LP ( 1)Br 3 / 28. RY*( 2)Br 3 2.40 7.01 0.116 9. LP ( 1)Br 3 / 30. RY*( 4)Br 3 2.42 13.19 0.160 9. LP ( 1)Br 3 / 35. BD*( 1) B 1 -Br 2 1.02 0.80 0.026 9. LP ( 1)Br 3 / 38. BD*( 1) B 1 -Br 4 1.02 0.80 0.026 10. LP ( 2)Br 3 / 14. RY*( 1) B 1 3.23 1.17 0.056 10. LP ( 2)Br 3 / 15. RY*( 2) B 1 1.34 1.17 0.036 10. LP ( 2)Br 3 / 24. RY*( 2)Br 2 1.48 6.69 0.090 10. LP ( 2)Br 3 / 26. RY*( 4)Br 2 1.24 12.86 0.115 10. LP ( 2)Br 3 / 32. RY*( 2)Br 4 1.48 6.69 0.090 10. LP ( 2)Br 3 / 34. RY*( 4)Br 4 1.24 12.86 0.115 10. LP ( 2)Br 3 / 35. BD*( 1) B 1 -Br 2 10.68 0.47 0.063 10. LP ( 2)Br 3 / 38. BD*( 1) B 1 -Br 4 10.68 0.47 0.063 11. LP ( 1)Br 4 / 14. RY*( 1) B 1 1.85 1.49 0.047 11. LP ( 1)Br 4 / 15. RY*( 2) B 1 7.02 1.49 0.092 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 / 35. BD*( 1) B 1 -Br 2 1.02 0.80 0.026 11. LP ( 1)Br 4 / 37. BD*( 2) B 1 -Br 3 1.02 0.80 0.026 12. LP ( 2)Br 4 / 14. RY*( 1) B 1 3.62 1.17 0.059 12. LP ( 2)Br 4 / 15. RY*( 2) B 1 0.96 1.17 0.030 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 / 35. BD*( 1) B 1 -Br 2 10.68 0.47 0.063 12. LP ( 2)Br 4 / 37. BD*( 2) 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 / 36. BD*( 1) B 1 -Br 3 33.90 0.19 0.074 36. BD*( 1) B 1 -Br 3 / 16. RY*( 3) B 1 1.55 1.28 0.091 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (BBr3) 1. BD ( 1) B 1 -Br 2 1.99562 -0.62134 2. BD ( 1) B 1 -Br 3 1.99959 -0.34449 36(g) 3. BD ( 2) B 1 -Br 3 1.99562 -0.62138 4. BD ( 1) B 1 -Br 4 1.99561 -0.62131 5. CR ( 1) B 1 1.99990 -6.85669 6. LP ( 1)Br 2 1.98385 -0.63024 14(v),26(g),24(g),37(v) 38(v),17(v),19(v) 7. LP ( 2)Br 2 1.93193 -0.30691 37(v),38(v),15(v),28(r) 32(r),30(r),34(r) 8. LP ( 3)Br 2 1.80948 -0.31109 36(v),20(v) 9. LP ( 1)Br 3 1.98384 -0.63024 15(v),14(v),30(g),28(g) 35(v),38(v),17(v) 10. LP ( 2)Br 3 1.93191 -0.30692 35(v),38(v),14(v),24(r) 32(r),15(v),26(r),34(r) 11. LP ( 1)Br 4 1.98385 -0.63025 15(v),34(g),32(g),14(v) 37(v),35(v),17(v) 12. LP ( 2)Br 4 1.93194 -0.30690 37(v),35(v),14(v),28(r) 24(r),30(r),26(r),15(v) 13. LP ( 3)Br 4 1.80950 -0.31108 36(v),20(v) 14. RY*( 1) B 1 0.02019 0.86448 15. RY*( 2) B 1 0.02019 0.86443 16. RY*( 3) B 1 0.00410 1.15687 17. RY*( 4) B 1 0.00344 0.68824 18. RY*( 5) B 1 0.00207 1.31413 19. RY*( 6) B 1 0.00207 1.31412 20. RY*( 7) B 1 0.00169 1.16253 21. RY*( 8) B 1 0.00000 0.40764 22. RY*( 9) B 1 0.00001 1.32034 23. RY*( 1)Br 2 0.00059 0.59506 24. RY*( 2)Br 2 0.00056 6.38006 25. RY*( 3)Br 2 0.00037 0.50610 26. RY*( 4)Br 2 0.00003 12.55568 27. RY*( 1)Br 3 0.00059 0.59507 28. RY*( 2)Br 3 0.00056 6.38042 29. RY*( 3)Br 3 0.00038 0.50606 30. RY*( 4)Br 3 0.00003 12.55530 31. RY*( 1)Br 4 0.00059 0.59507 32. RY*( 2)Br 4 0.00056 6.37925 33. RY*( 3)Br 4 0.00037 0.50611 34. RY*( 4)Br 4 0.00003 12.55649 35. BD*( 1) B 1 -Br 2 0.07148 0.16525 36. BD*( 1) B 1 -Br 3 0.37452 -0.12456 16(g) 37. BD*( 2) B 1 -Br 3 0.07147 0.16530 38. BD*( 1) B 1 -Br 4 0.07149 0.16521 ------------------------------- Total Lewis 109.35262 ( 99.4115%) Valence non-Lewis 0.58897 ( 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 --- -4.0153 -0.0002 0.0000 0.0001 1.7448 3.4070 Low frequencies --- 155.8881 155.9561 267.7048 Diagonal vibrational polarizability: 14.8861900 14.8792806 0.6890328 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 -- 155.8881 155.9561 267.7048 Red. masses -- 68.4205 68.4366 78.9183 Frc consts -- 0.9796 0.9807 3.3323 IR Inten -- 0.0864 0.0851 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.32 0.23 0.00 0.23 -0.32 0.00 0.00 0.00 0.00 2 35 0.45 -0.27 0.00 0.24 0.48 0.00 0.58 0.04 0.00 3 35 -0.47 -0.29 0.00 0.26 -0.44 0.00 -0.32 0.48 0.00 4 35 -0.03 0.52 0.00 -0.54 0.00 0.00 -0.26 -0.52 0.00 4 5 6 A" A' A' Frequencies -- 377.6299 762.4357 762.8227 Red. masses -- 11.4470 11.7075 11.7071 Frc consts -- 0.9618 4.0098 4.0137 IR Inten -- 3.6512 319.6168 319.5701 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 1.00 0.81 0.58 0.00 -0.58 0.81 0.00 2 35 0.00 0.00 -0.05 -0.07 -0.01 0.00 0.04 -0.01 0.00 3 35 0.00 0.00 -0.05 -0.01 -0.01 0.00 0.05 -0.07 0.00 4 35 0.00 0.00 -0.05 -0.04 -0.06 0.00 -0.01 -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 -- 1580.981001581.242573162.22358 X 0.80065 0.59913 0.00000 Y -0.59913 0.80065 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): 1.14153 1.14134 0.57072 Zero-point vibrational energy 14848.3 (Joules/Mol) 3.54882 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.29 224.39 385.17 543.32 1096.97 (Kelvin) 1097.53 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= -64.424778 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 81.207 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.423 Rotational 0.889 2.981 30.448 Vibrational 4.954 8.471 8.337 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 0.239192D+13 12.378746 28.503116 Total V=0 0.955097D+15 14.980047 34.492834 Vib (Bot) 0.155034D-01 -1.809573 -4.166695 Vib (Bot) 1 0.129848D+01 0.113437 0.261197 Vib (Bot) 2 0.129789D+01 0.113238 0.260741 Vib (Bot) 3 0.722762D+00 -0.141005 -0.324675 Vib (Bot) 4 0.479582D+00 -0.319137 -0.734839 Vib (V=0) 0.619054D+01 0.791729 1.823023 Vib (V=0) 1 0.189142D+01 0.276789 0.637330 Vib (V=0) 2 0.189087D+01 0.276662 0.637037 Vib (V=0) 3 0.137885D+01 0.139518 0.321253 Vib (V=0) 4 0.119282D+01 0.076575 0.176320 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.153290D+09 8.185513 18.847841 Rotational 0.100648D+07 6.002805 13.821970 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000002549 -0.000039475 0.000000000 2 35 -0.000005784 0.000007221 0.000000000 3 35 0.000008128 0.000010626 0.000000000 4 35 0.000000205 0.000021628 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039475 RMS 0.000013836 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 0.22574 Y1 -0.00011 0.22582 Z1 0.00000 0.00000 0.05677 X2 -0.13068 -0.00683 0.00000 0.17174 Y2 -0.00677 -0.01984 0.00000 0.00892 0.02703 Z2 0.00000 0.00000 -0.01894 0.00000 0.00000 X3 -0.05350 0.05144 0.00000 -0.02233 0.01617 Y3 0.05143 -0.09710 0.00000 0.01105 -0.00178 Z3 0.00000 0.00000 -0.01892 0.00000 0.00000 X4 -0.04156 -0.04450 0.00000 -0.01873 -0.01832 Y4 -0.04455 -0.10888 0.00000 -0.01315 -0.00541 Z4 0.00000 0.00000 -0.01890 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00634 X3 0.00000 0.07096 Y3 0.00000 -0.06714 0.12786 Z3 0.00630 0.00000 0.00000 0.00633 X4 0.00000 0.00487 0.00466 0.00000 0.05542 Y4 0.00000 -0.00046 -0.02899 0.00000 0.05816 Z4 0.00630 0.00000 0.00000 0.00630 0.00000 Y4 Z4 Y4 0.14328 Z4 0.00000 0.00630 ITU= 0 Eigenvalues --- 0.06332 0.06339 0.07533 0.21403 0.35198 Eigenvalues --- 0.35226 Angle between quadratic step and forces= 44.25 degrees. ClnCor: largest displacement from symmetrization is 3.81D-14 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.84D-15 for atom 3. TrRot= 0.000001 0.000008 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 0.00000 0.00000 -0.00002 -0.00001 -0.00001 Y1 0.00026 -0.00004 0.00000 -0.00021 -0.00020 0.00006 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 3.64777 -0.00001 0.00000 -0.00005 -0.00005 3.64771 Y2 0.22471 0.00001 0.00000 0.00018 0.00018 0.22489 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -2.01875 0.00001 0.00000 0.00014 0.00014 -2.01861 Y3 3.04663 0.00001 0.00000 -0.00001 0.00000 3.04663 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -1.62901 0.00000 0.00000 -0.00007 -0.00007 -1.62909 Y4 -3.27137 0.00002 0.00000 0.00000 0.00001 -3.27136 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000199 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-5.473170D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-132-1-11\Freq\RB3LYP\Gen\B1Br3\SCAN-USER-1\22-May-2018\0\ \# freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=read \\BBr3 optimisation\\0,1\B,0.,0.000135,0.\Br,1.930315,0.118911,0.\Br,- 1.068278,1.612206,0.\Br,-0.862037,-1.731136,0.\\Version=ES64L-G09RevD. 01\State=1-A'\HF=-64.4364495\RMSD=3.397e-09\RMSF=1.384e-05\ZeroPoint=0 .0056554\Thermal=0.0107278\Dipole=-0.0000498,0.0002821,0.\DipoleDeriv= 1.837723,0.0000013,0.,0.0001154,1.8376555,0.,0.,0.,0.1984971,-1.035469 2,-0.0523573,0.,-0.0522578,-0.1896895,0.,0.,0.,-0.0661819,-0.4464496,0 .3924382,0.,0.3923091,-0.7785927,0.,0.,0.,-0.0661262,-0.3558043,-0.340 0822,0.,-0.3401667,-0.8693733,0.,0.,0.,-0.066189\Polar=62.7662567,-0.0 051247,62.7649298,0.,0.,14.6455799\PG=CS [SG(B1Br3)]\NImag=0\\0.225737 49,-0.00011313,0.22581546,0.,0.,0.05677334,-0.13068125,-0.00682770,0., 0.17174409,-0.00677001,-0.01983929,0.,0.00892375,0.02702791,0.,0.,-0.0 1894457,0.,0.,0.00634203,-0.05349552,0.05144179,0.,-0.02233333,0.01616 776,0.,0.07095595,0.05143175,-0.09709804,0.,0.01105086,-0.00177524,0., -0.06714482,0.12786425,0.,0.,-0.01892472,0.,0.,0.00629937,0.,0.,0.0063 2534,-0.04156071,-0.04450096,0.,-0.01872951,-0.01832150,0.,0.00487290, 0.00466221,0.,0.05541731,-0.04454861,-0.10887814,0.,-0.01314691,-0.005 41339,0.,-0.00046472,-0.02899098,0.,0.05816025,0.14328250,0.,0.,-0.018 90404,0.,0.,0.00630317,0.,0.,0.00630002,0.,0.,0.00630085\\0.00000255,0 .00003947,0.,0.00000578,-0.00000722,0.,-0.00000813,-0.00001063,0.,-0.0 0000020,-0.00002163,0.\\\@ THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 27.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Tue May 22 16:28:28 2018.