Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10047200/Gau-26529.inp" -scrdir="/home/scan-user-1/run/10047200/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 26530. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 10-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1674500.cx1/rwf ---------------------------------------------------------------------- # freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput integral=gri d=ultrafine 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=-5,75=-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 gen freq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. Br 1.93397 0. 0. Br -0.96699 0. 1.67485 Br -0.96699 0. -1.67485 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 0.000000 0.000000 2 35 0 1.933970 0.000000 0.000000 3 35 0 -0.966986 0.000000 1.674852 4 35 0 -0.966986 0.000000 -1.674852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.933970 0.000000 3 Br 1.933957 3.349728 0.000000 4 Br 1.933957 3.349728 3.349704 0.000000 Stoichiometry BBr3 Framework group C2V[C2(BBr),SGV(Br2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000001 2 35 0 0.000000 0.000000 1.933971 3 35 0 0.000000 1.674852 -0.966985 4 35 0 0.000000 -1.674852 -0.966985 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1414487 1.1414273 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 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 51.9530151852 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. 4 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= 6.07D-02 NBF= 17 3 7 11 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 17 3 7 11 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B2) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1164192. 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) = -64.4364494680 A.U. after 10 cycles NFock= 10 Conv=0.97D-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 4 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=1138945. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.71D-15 8.33D-09 XBig12= 6.98D+01 5.89D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.71D-15 8.33D-09 XBig12= 5.77D+00 6.64D-01. 12 vectors produced by pass 2 Test12= 2.71D-15 8.33D-09 XBig12= 4.46D-02 1.16D-01. 12 vectors produced by pass 3 Test12= 2.71D-15 8.33D-09 XBig12= 7.82D-05 3.60D-03. 12 vectors produced by pass 4 Test12= 2.71D-15 8.33D-09 XBig12= 1.44D-07 1.58D-04. 7 vectors produced by pass 5 Test12= 2.71D-15 8.33D-09 XBig12= 4.94D-10 8.63D-06. 3 vectors produced by pass 6 Test12= 2.71D-15 8.33D-09 XBig12= 6.98D-13 2.01D-07. InvSVY: IOpt=1 It= 1 EMax= 2.39D-16 Solved reduced A of dimension 70 with 12 vectors. Isotropic polarizability for W= 0.000000 46.72 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 (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A2) (B1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. 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 -- 0.40501 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 1.35896 18.82986 19.13253 19.13254 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (B2)--O (A1)--O (A1)--O Eigenvalues -- -6.89864 -0.83672 -0.79055 -0.79054 -0.50782 1 1 B 1S 0.99487 -0.10359 0.00000 0.00000 -0.15774 2 2S 0.03530 0.19394 0.00000 0.00000 0.33060 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.14423 0.00000 0.00000 5 2PZ 0.00000 -0.00001 0.00000 0.14423 0.00000 6 3S -0.01734 0.07863 0.00000 0.00000 0.25524 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.00297 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.00297 0.00000 10 4D 0 0.00014 0.01035 0.00000 0.01714 0.01101 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 -0.01979 0.00000 0.00000 13 4D+2 -0.00025 -0.01793 0.00000 0.00990 -0.01907 14 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 Br 1S -0.00013 0.14148 0.00000 0.22552 -0.08656 16 2S 0.00203 0.36237 0.00000 0.59736 -0.27755 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00000 0.01089 0.00000 0.00000 19 3PZ 0.00063 -0.06624 0.00000 -0.06192 -0.21300 20 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 4PY 0.00000 0.00000 0.00990 0.00000 0.00000 22 4PZ -0.00111 -0.02298 0.00000 -0.02679 -0.11879 23 3 Br 1S -0.00013 0.14150 0.19530 -0.11275 -0.08656 24 2S 0.00203 0.36240 0.51732 -0.29866 -0.27755 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00055 -0.05737 -0.04371 0.03152 -0.18447 27 3PZ -0.00032 0.03312 0.03153 -0.00731 0.10650 28 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 4PY -0.00096 -0.01990 -0.01762 0.01589 -0.10288 30 4PZ 0.00056 0.01149 0.01589 0.00073 0.05940 31 4 Br 1S -0.00013 0.14150 -0.19530 -0.11275 -0.08656 32 2S 0.00203 0.36240 -0.51732 -0.29866 -0.27755 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY -0.00055 0.05737 -0.04371 -0.03152 0.18447 35 3PZ -0.00032 0.03312 -0.03153 -0.00731 0.10650 36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PY 0.00096 0.01990 -0.01762 -0.01589 0.10288 38 4PZ 0.00056 0.01149 -0.01589 0.00073 0.05940 6 7 8 9 10 (B2)--O (A1)--O (B1)--O (A1)--O (B2)--O Eigenvalues -- -0.42370 -0.42370 -0.37927 -0.32546 -0.32546 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.25073 0.00000 0.00000 4 2PY 0.34874 0.00000 0.00000 0.00000 -0.10027 5 2PZ 0.00000 0.34874 0.00000 -0.10027 0.00000 6 3S 0.00000 0.00001 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.17892 0.00000 0.00000 8 3PY 0.12208 0.00000 0.00000 0.00000 0.07625 9 3PZ 0.00000 0.12208 0.00000 0.07625 0.00000 10 4D 0 0.00000 0.01233 0.00000 -0.03648 0.00000 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 -0.01423 0.00000 0.00000 0.00000 0.04212 13 4D+2 0.00000 0.00712 0.00000 -0.02106 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 Br 1S 0.00000 -0.06521 0.00000 -0.00143 0.00000 16 2S 0.00000 -0.23555 0.00000 -0.03303 0.00000 17 3PX 0.00000 0.00000 0.27206 0.00000 0.00000 18 3PY 0.16465 0.00000 0.00000 0.00000 0.41016 19 3PZ 0.00000 -0.34594 0.00000 0.21752 0.00000 20 4PX 0.00000 0.00000 0.21560 0.00000 0.00000 21 4PY 0.11540 0.00000 0.00000 0.00000 0.37438 22 4PZ 0.00000 -0.23011 0.00000 0.20052 0.00000 23 3 Br 1S -0.05648 0.03261 0.00000 0.00072 -0.00124 24 2S -0.20399 0.11777 0.00000 0.01652 -0.02861 25 3PX 0.00000 0.00000 0.27207 0.00000 0.00000 26 3PY -0.21829 0.22110 0.00000 0.08342 0.26568 27 3PZ 0.22110 0.03701 0.00000 0.36200 0.08342 28 4PX 0.00000 0.00000 0.21561 0.00000 0.00000 29 4PY -0.14373 0.14961 0.00000 0.07529 0.24398 30 4PZ 0.14961 0.02903 0.00000 0.33092 0.07529 31 4 Br 1S 0.05648 0.03261 0.00000 0.00072 0.00124 32 2S 0.20399 0.11777 0.00000 0.01652 0.02861 33 3PX 0.00000 0.00000 0.27207 0.00000 0.00000 34 3PY -0.21829 -0.22110 0.00000 -0.08342 0.26568 35 3PZ -0.22110 0.03701 0.00000 0.36200 -0.08342 36 4PX 0.00000 0.00000 0.21561 0.00000 0.00000 37 4PY -0.14373 -0.14961 0.00000 -0.07529 0.24398 38 4PZ -0.14961 0.02903 0.00000 0.33092 -0.07529 11 12 13 14 15 (A2)--O (B1)--O (B2)--O (B1)--V (A1)--V Eigenvalues -- -0.32051 -0.32051 -0.29605 -0.08464 -0.00984 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 -0.19895 2 2S 0.00000 0.00000 0.00000 0.00000 0.30216 3 2PX 0.00000 0.00000 0.00000 0.55866 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 6 3S 0.00000 0.00000 0.00000 0.00000 1.61413 7 3PX 0.00000 0.00000 0.00000 0.63163 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 10 4D 0 0.00000 0.00000 0.00000 0.00000 -0.00516 11 4D+1 0.00000 0.02947 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 0.00893 14 4D-2 0.02947 0.00000 0.00000 0.00000 0.00000 15 2 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.07765 16 2S 0.00000 0.00000 0.00000 0.00000 -0.42173 17 3PX 0.00000 0.46203 0.00000 -0.18638 0.00000 18 3PY 0.00000 0.00000 0.34466 0.00000 0.00000 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.23521 20 4PX 0.00000 0.43563 0.00000 -0.30142 0.00000 21 4PY 0.00000 0.00000 0.31839 0.00000 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.00000 0.57833 23 3 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.07764 24 2S 0.00000 0.00000 0.00000 0.00000 -0.42171 25 3PX 0.40013 -0.23101 0.00000 -0.18638 0.00000 26 3PY 0.00000 0.00000 -0.17233 0.00000 0.20368 27 3PZ 0.00000 0.00000 -0.29848 0.00000 -0.11760 28 4PX 0.37727 -0.21781 0.00000 -0.30143 0.00000 29 4PY 0.00000 0.00000 -0.15919 0.00000 0.50083 30 4PZ 0.00000 0.00000 -0.27572 0.00000 -0.28916 31 4 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.07764 32 2S 0.00000 0.00000 0.00000 0.00000 -0.42171 33 3PX -0.40013 -0.23101 0.00000 -0.18638 0.00000 34 3PY 0.00000 0.00000 -0.17233 0.00000 -0.20368 35 3PZ 0.00000 0.00000 0.29848 0.00000 -0.11760 36 4PX -0.37727 -0.21781 0.00000 -0.30143 0.00000 37 4PY 0.00000 0.00000 -0.15919 0.00000 -0.50083 38 4PZ 0.00000 0.00000 0.27572 0.00000 -0.28916 16 17 18 19 20 (A1)--V (B2)--V (B1)--V (B2)--V (A1)--V Eigenvalues -- 0.07169 0.07170 0.39368 0.40501 0.40501 1 1 B 1S 0.00001 0.00000 0.00000 0.00000 0.00000 2 2S -0.00001 0.00000 0.00000 0.00000 0.00002 3 2PX 0.00000 0.00000 -1.00147 0.00000 0.00000 4 2PY 0.00000 0.60920 0.00000 -1.07589 0.00000 5 2PZ 0.60920 0.00000 0.00000 0.00000 -1.07588 6 3S -0.00006 0.00000 0.00000 0.00000 -0.00004 7 3PX 0.00000 0.00000 1.06682 0.00000 0.00000 8 3PY 0.00000 1.29269 0.00000 2.10387 0.00000 9 3PZ 1.29269 0.00000 0.00000 0.00000 2.10391 10 4D 0 -0.01604 0.00000 0.00000 0.00000 -0.03112 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.01852 0.00000 0.03595 0.00000 13 4D+2 -0.00926 0.00000 0.00000 0.00000 -0.01797 14 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 Br 1S -0.11938 0.00000 0.00000 0.00000 -0.06387 16 2S -0.82075 0.00000 0.00000 0.00000 -0.87199 17 3PX 0.00000 0.00000 -0.35746 0.00000 0.00000 18 3PY 0.00000 -0.09004 0.00000 -0.33787 0.00000 19 3PZ 0.18193 0.00000 0.00000 0.00000 -0.22848 20 4PX 0.00000 0.00000 0.13705 0.00000 0.00000 21 4PY 0.00000 -0.34321 0.00000 -0.10054 0.00000 22 4PZ 0.89872 0.00000 0.00000 0.00000 0.64178 23 3 Br 1S 0.05970 -0.10339 0.00000 -0.05531 0.03193 24 2S 0.41040 -0.71081 0.00000 -0.75516 0.43601 25 3PX 0.00000 0.00000 -0.35747 0.00000 0.00000 26 3PY -0.11777 0.11394 0.00000 -0.25579 -0.04736 27 3PZ -0.02205 -0.11777 0.00000 -0.04740 -0.31051 28 4PX 0.00000 0.00000 0.13705 0.00000 0.00000 29 4PY -0.53780 0.58825 0.00000 0.45613 -0.32144 30 4PZ -0.03271 -0.53779 0.00000 -0.32139 0.08503 31 4 Br 1S 0.05970 0.10339 0.00000 0.05531 0.03193 32 2S 0.41040 0.71081 0.00000 0.75516 0.43601 33 3PX 0.00000 0.00000 -0.35747 0.00000 0.00000 34 3PY 0.11777 0.11394 0.00000 -0.25579 0.04736 35 3PZ -0.02205 0.11777 0.00000 0.04740 -0.31051 36 4PX 0.00000 0.00000 0.13705 0.00000 0.00000 37 4PY 0.53780 0.58825 0.00000 0.45613 0.32144 38 4PZ -0.03271 0.53779 0.00000 0.32139 0.08503 21 22 23 24 25 (A1)--V (B2)--V (A1)--V (A1)--V (A2)--V Eigenvalues -- 0.44410 0.45356 0.45356 0.46289 0.50985 1 1 B 1S 0.03137 0.00000 0.00000 0.01359 0.00000 2 2S 1.00693 0.00000 -0.00015 -1.86104 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.16992 0.00000 0.00000 0.00000 5 2PZ -0.00001 0.00000 -0.16987 0.00000 0.00000 6 3S -0.53386 0.00000 0.00012 3.33334 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.69660 0.00000 0.00000 0.00000 9 3PZ 0.00009 0.00000 0.69652 -0.00001 0.00000 10 4D 0 0.09084 0.00000 0.09022 -0.01714 0.00000 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.10420 0.00000 0.00000 0.00000 13 4D+2 -0.15733 0.00000 0.05211 0.02969 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.00000 -0.01121 15 2 Br 1S 0.00327 0.00000 -0.03745 -0.06240 0.00000 16 2S 0.07283 0.00000 -0.34800 -0.56576 0.00000 17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00000 -0.69219 0.00000 0.00000 0.00000 19 3PZ -0.60206 0.00000 -0.72351 -0.35465 0.00000 20 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 4PY 0.00000 0.71084 0.00000 0.00000 0.00000 22 4PZ 0.63495 0.00000 1.01920 0.78536 0.00000 23 3 Br 1S 0.00328 0.03244 0.01872 -0.06240 0.00000 24 2S 0.07289 0.30140 0.17397 -0.56577 0.00000 25 3PX 0.00000 0.00000 0.00000 0.00000 -0.89390 26 3PY -0.52127 0.36966 0.61312 -0.30715 0.00000 27 3PZ 0.30105 -0.61307 0.33826 0.17732 0.00000 28 4PX 0.00000 0.00000 0.00000 0.00000 0.93866 29 4PY 0.54970 -0.58678 -0.74922 0.68015 0.00000 30 4PZ -0.31747 0.74919 -0.27831 -0.39267 0.00000 31 4 Br 1S 0.00328 -0.03244 0.01872 -0.06240 0.00000 32 2S 0.07289 -0.30140 0.17397 -0.56577 0.00000 33 3PX 0.00000 0.00000 0.00000 0.00000 0.89390 34 3PY 0.52127 0.36966 -0.61312 0.30715 0.00000 35 3PZ 0.30105 0.61307 0.33826 0.17732 0.00000 36 4PX 0.00000 0.00000 0.00000 0.00000 -0.93866 37 4PY -0.54970 -0.58678 0.74922 -0.68015 0.00000 38 4PZ -0.31747 -0.74919 -0.27831 -0.39267 0.00000 26 27 28 29 30 (B1)--V (B1)--V (B2)--V (A1)--V (B2)--V Eigenvalues -- 0.50985 0.51791 0.52341 0.52342 0.58323 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 -0.00003 0.00000 3 2PX -0.00007 -0.61715 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.42663 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.42665 0.00000 6 3S 0.00000 0.00000 0.00000 0.00003 0.00000 7 3PX 0.00014 1.26246 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 1.09362 0.00000 -0.00001 9 3PZ 0.00000 0.00000 0.00000 1.09365 0.00000 10 4D 0 0.00000 0.00000 0.00000 -0.18455 0.00000 11 4D+1 -0.01121 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.21309 0.00000 0.00000 13 4D+2 0.00000 0.00000 0.00000 -0.10655 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 Br 1S 0.00000 0.00000 0.00000 0.00217 0.00000 16 2S 0.00000 0.00000 0.00000 -0.34031 0.00000 17 3PX -1.03212 0.63146 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00000 0.66762 0.00000 -0.75559 19 3PZ 0.00000 0.00000 0.00000 0.65169 0.00000 20 4PX 1.08378 -0.91492 0.00000 0.00000 0.00000 21 4PY 0.00000 0.00000 -1.00504 0.00000 0.89591 22 4PZ 0.00000 0.00000 0.00000 -0.64110 0.00000 23 3 Br 1S 0.00000 0.00000 0.00188 -0.00109 0.00000 24 2S 0.00000 0.00000 -0.29471 0.17015 0.00000 25 3PX 0.51616 0.63130 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 0.65566 0.00690 0.37778 27 3PZ 0.00000 0.00000 0.00693 0.66361 0.65434 28 4PX -0.54203 -0.91476 0.00000 0.00000 0.00000 29 4PY 0.00000 0.00000 -0.73208 -0.15760 -0.44794 30 4PZ 0.00000 0.00000 -0.15763 -0.91404 -0.77587 31 4 Br 1S 0.00000 0.00000 -0.00188 -0.00109 0.00000 32 2S 0.00000 0.00000 0.29471 0.17015 0.00000 33 3PX 0.51616 0.63130 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.65566 -0.00690 0.37778 35 3PZ 0.00000 0.00000 -0.00693 0.66361 -0.65434 36 4PX -0.54203 -0.91476 0.00000 0.00000 0.00000 37 4PY 0.00000 0.00000 -0.73208 0.15760 -0.44794 38 4PZ 0.00000 0.00000 0.15763 -0.91404 0.77587 31 32 33 34 35 (A2)--V (B1)--V (A1)--V (A1)--V (B2)--V Eigenvalues -- 1.16386 1.16386 1.33980 1.35895 1.35896 1 1 B 1S 0.00000 0.00000 -0.04178 0.00001 0.00000 2 2S 0.00000 0.00000 -0.57616 0.00008 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.16657 5 2PZ 0.00000 0.00000 -0.00002 -0.16658 0.00000 6 3S 0.00000 0.00000 1.05430 -0.00016 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.86708 9 3PZ 0.00000 0.00000 0.00011 0.86708 0.00000 10 4D 0 0.00000 0.00000 0.52052 0.91574 0.00000 11 4D+1 0.00000 1.01283 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 1.05749 13 4D+2 0.00000 0.00000 -0.90126 0.52888 0.00000 14 4D-2 1.01283 0.00000 0.00000 0.00000 0.00000 15 2 Br 1S 0.00000 0.00000 -0.04726 -0.06861 0.00000 16 2S 0.00000 0.00000 -0.26212 -0.49810 0.00000 17 3PX 0.00000 -0.00447 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00000 0.00000 0.00000 -0.09180 19 3PZ 0.00000 0.00000 0.25698 0.50699 0.00000 20 4PX 0.00000 -0.15265 0.00000 0.00000 0.00000 21 4PY 0.00000 0.00000 0.00000 0.00000 0.16870 22 4PZ 0.00000 0.00000 0.03842 -0.04928 0.00000 23 3 Br 1S 0.00000 0.00000 -0.04724 0.03432 0.05943 24 2S 0.00000 0.00000 -0.26203 0.24912 0.43141 25 3PX -0.00388 0.00224 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 0.22247 -0.17983 -0.40323 27 3PZ 0.00000 0.00000 -0.12843 0.19563 0.17980 28 4PX -0.13220 0.07633 0.00000 0.00000 0.00000 29 4PY 0.00000 0.00000 0.03327 -0.05172 0.07913 30 4PZ 0.00000 0.00000 -0.01923 -0.13884 0.05172 31 4 Br 1S 0.00000 0.00000 -0.04724 0.03432 -0.05943 32 2S 0.00000 0.00000 -0.26203 0.24912 -0.43141 33 3PX 0.00388 0.00224 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 -0.22247 0.17983 -0.40323 35 3PZ 0.00000 0.00000 -0.12843 0.19563 -0.17980 36 4PX 0.13220 0.07633 0.00000 0.00000 0.00000 37 4PY 0.00000 0.00000 -0.03327 0.05172 0.07913 38 4PZ 0.00000 0.00000 -0.01923 -0.13884 -0.05172 36 37 38 (A1)--V (A1)--V (B2)--V Eigenvalues -- 18.82986 19.13253 19.13254 1 1 B 1S -0.03930 0.00000 0.00000 2 2S -0.39524 -0.00001 0.00000 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.05394 5 2PZ 0.00000 0.05394 0.00000 6 3S 1.46659 0.00006 0.00000 7 3PX 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.89736 9 3PZ 0.00002 -0.89737 0.00000 10 4D 0 0.03680 -0.05354 0.00000 11 4D+1 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.06182 13 4D+2 -0.06373 -0.03091 0.00000 14 4D-2 0.00000 0.00000 0.00000 15 2 Br 1S 0.83358 -1.18819 0.00000 16 2S -1.05194 1.55770 0.00000 17 3PX 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00000 0.00548 19 3PZ -0.00677 0.05150 0.00000 20 4PX 0.00000 0.00000 0.00000 21 4PY 0.00000 0.00000 0.14614 22 4PZ 0.32308 -0.49908 0.00000 23 3 Br 1S 0.83352 0.59414 -1.02903 24 2S -1.05188 -0.77891 1.34904 25 3PX 0.00000 0.00000 0.00000 26 3PY -0.00586 -0.01993 0.04000 27 3PZ 0.00338 0.01698 -0.01993 28 4PX 0.00000 0.00000 0.00000 29 4PY 0.27977 0.27940 -0.33778 30 4PZ -0.16153 -0.01517 0.27939 31 4 Br 1S 0.83352 0.59414 1.02903 32 2S -1.05188 -0.77891 -1.34904 33 3PX 0.00000 0.00000 0.00000 34 3PY 0.00586 0.01993 0.04000 35 3PZ 0.00338 0.01698 0.01993 36 4PX 0.00000 0.00000 0.00000 37 4PY -0.27977 -0.27940 -0.33778 38 4PZ -0.16153 -0.01517 -0.27939 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05074 2 2S -0.07424 0.29631 3 2PX 0.00000 0.00000 0.12574 4 2PY 0.00000 0.00000 0.00000 0.30495 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.30495 6 3S -0.13131 0.19804 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08972 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06900 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06900 10 4D 0 -0.00533 0.01131 0.00000 0.00000 0.02086 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 -0.02408 0.00000 13 4D+2 0.00923 -0.01958 0.00000 0.00000 0.01204 14 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 Br 1S -0.00227 -0.00236 0.00000 0.00000 0.01985 16 2S 0.01653 -0.04281 0.00000 0.00000 0.01465 17 3PX 0.00000 0.00000 0.13643 0.00000 0.00000 18 3PY 0.00000 0.00000 0.00000 0.03573 0.00000 19 3PZ 0.08218 -0.16649 0.00000 0.00000 -0.30276 20 4PX 0.00000 0.00000 0.10812 0.00000 0.00000 21 4PY 0.00000 0.00000 0.00000 0.00827 0.00000 22 4PZ 0.04002 -0.08754 0.00000 0.00000 -0.20843 23 3 Br 1S -0.00227 -0.00236 0.00000 0.01719 -0.00993 24 2S 0.01653 -0.04281 0.00000 0.01268 -0.00732 25 3PX 0.00000 0.00000 0.13643 0.00000 0.00000 26 3PY 0.07117 -0.14419 0.00000 -0.21814 0.14657 27 3PZ -0.04109 0.08325 0.00000 0.14657 -0.04889 28 4PX 0.00000 0.00000 0.10812 0.00000 0.00000 29 4PY 0.03466 -0.07581 0.00000 -0.15426 0.09384 30 4PZ -0.02001 0.04377 0.00000 0.09384 -0.04591 31 4 Br 1S -0.00227 -0.00236 0.00000 -0.01719 -0.00993 32 2S 0.01653 -0.04281 0.00000 -0.01268 -0.00732 33 3PX 0.00000 0.00000 0.13643 0.00000 0.00000 34 3PY -0.07117 0.14419 0.00000 -0.21814 -0.14657 35 3PZ -0.04109 0.08325 0.00000 -0.14657 -0.04889 36 4PX 0.00000 0.00000 0.10812 0.00000 0.00000 37 4PY -0.03466 0.07581 0.00000 -0.15426 -0.09384 38 4PZ -0.02001 0.04377 0.00000 -0.09384 -0.04591 6 7 8 9 10 6 3S 0.14326 7 3PX 0.00000 0.06402 8 3PY 0.00000 0.00000 0.04145 9 3PZ 0.00000 0.00000 0.00000 0.04145 10 4D 0 0.00724 0.00000 0.00000 -0.00266 0.00401 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00307 0.00000 0.00000 13 4D+2 -0.01255 0.00000 0.00000 -0.00153 0.00126 14 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 Br 1S -0.02193 0.00000 0.00000 -0.01748 0.00725 16 2S -0.08477 0.00000 0.00000 -0.06610 0.01847 17 3PX 0.00000 0.09735 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00000 0.10269 0.00000 0.00000 19 3PZ -0.11918 0.00000 0.00000 -0.05093 -0.03258 20 4PX 0.00000 0.07715 0.00000 0.00000 0.00000 21 4PY 0.00000 0.00000 0.08521 0.00000 0.00000 22 4PZ -0.06422 0.00000 0.00000 -0.02545 -0.02431 23 3 Br 1S -0.02193 0.00000 -0.01514 0.00874 -0.00209 24 2S -0.08477 0.00000 -0.05724 0.03305 -0.00715 25 3PX 0.00000 0.09735 0.00000 0.00000 0.00000 26 3PY -0.10321 0.00000 -0.01252 0.06652 -0.00480 27 3PZ 0.05959 0.00000 0.06652 0.06428 -0.02272 28 4PX 0.00000 0.07715 0.00000 0.00000 0.00000 29 4PY -0.05561 0.00000 0.00222 0.04792 -0.00394 30 4PZ 0.03211 0.00000 0.04792 0.05755 -0.02186 31 4 Br 1S -0.02193 0.00000 0.01514 0.00874 -0.00209 32 2S -0.08477 0.00000 0.05724 0.03305 -0.00715 33 3PX 0.00000 0.09735 0.00000 0.00000 0.00000 34 3PY 0.10321 0.00000 -0.01252 -0.06652 0.00480 35 3PZ 0.05959 0.00000 -0.06652 0.06428 -0.02272 36 4PX 0.00000 0.07715 0.00000 0.00000 0.00000 37 4PY 0.05561 0.00000 0.00222 -0.04792 0.00394 38 4PZ 0.03211 0.00000 -0.04792 0.05755 -0.02186 11 12 13 14 15 11 4D+1 0.00174 12 4D-1 0.00000 0.00474 13 4D+2 0.00000 0.00000 0.00255 14 4D-2 0.00000 0.00000 0.00000 0.00174 15 2 Br 1S 0.00000 0.00000 0.00182 0.00000 0.16524 16 2S 0.00000 0.00000 0.00745 0.00000 0.45083 17 3PX 0.02723 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00000 0.02943 0.00000 0.00000 0.00000 19 3PZ 0.00000 0.00000 -0.00481 0.00000 0.03470 20 4PX 0.02567 0.00000 0.00000 0.00000 0.00000 21 4PY 0.00000 0.02786 0.00000 0.00000 0.00000 22 4PZ 0.00000 0.00000 -0.00690 0.00000 0.03142 23 3 Br 1S 0.00000 -0.00623 -0.00357 0.00000 -0.00009 24 2S 0.00000 -0.01708 -0.00734 0.00000 0.00048 25 3PX -0.01362 0.00000 0.00000 0.02358 0.00000 26 3PY 0.00000 0.03033 0.00935 0.00000 0.00084 27 3PZ 0.00000 -0.00051 -0.02012 0.00000 -0.01823 28 4PX -0.01284 0.00000 0.00000 0.02223 0.00000 29 4PY 0.00000 0.02534 0.00391 0.00000 -0.00038 30 4PZ 0.00000 0.00145 -0.01619 0.00000 -0.01144 31 4 Br 1S 0.00000 0.00623 -0.00357 0.00000 -0.00009 32 2S 0.00000 0.01708 -0.00734 0.00000 0.00048 33 3PX -0.01362 0.00000 0.00000 -0.02358 0.00000 34 3PY 0.00000 0.03033 -0.00935 0.00000 -0.00084 35 3PZ 0.00000 0.00051 -0.02012 0.00000 -0.01823 36 4PX -0.01284 0.00000 0.00000 -0.02223 0.00000 37 4PY 0.00000 0.02534 -0.00391 0.00000 0.00038 38 4PZ 0.00000 -0.00145 -0.01619 0.00000 -0.01144 16 17 18 19 20 16 2S 1.24352 17 3PX 0.00000 0.57498 18 3PY 0.00000 0.00000 0.62851 19 3PZ 0.14486 0.00000 0.00000 0.44116 20 4PX 0.00000 0.51986 0.00000 0.00000 0.47251 21 4PY 0.00000 0.00000 0.56481 0.00000 0.00000 22 4PZ 0.11243 0.00000 0.00000 0.30340 0.00000 23 3 Br 1S 0.00048 0.00000 -0.01536 0.00984 0.00000 24 2S 0.00334 0.00000 -0.07938 0.03291 0.00000 25 3PX 0.00000 -0.06543 0.00000 0.00000 -0.08395 26 3PY -0.01119 0.00000 0.02631 -0.03440 0.00000 27 3PZ -0.08520 0.00000 -0.06382 0.08302 0.00000 28 4PX 0.00000 -0.08395 0.00000 0.00000 -0.09680 29 4PY -0.01379 0.00000 0.04270 -0.02627 0.00000 30 4PZ -0.05931 0.00000 -0.07868 0.09696 0.00000 31 4 Br 1S 0.00048 0.00000 0.01536 0.00984 0.00000 32 2S 0.00334 0.00000 0.07938 0.03291 0.00000 33 3PX 0.00000 -0.06543 0.00000 0.00000 -0.08395 34 3PY 0.01119 0.00000 0.02631 0.03440 0.00000 35 3PZ -0.08520 0.00000 0.06382 0.08302 0.00000 36 4PX 0.00000 -0.08395 0.00000 0.00000 -0.09680 37 4PY 0.01379 0.00000 0.04270 0.02627 0.00000 38 4PZ -0.05931 0.00000 0.07868 0.09696 0.00000 21 22 23 24 25 21 4PY 0.50990 22 4PZ 0.00000 0.21703 23 3 Br 1S -0.01010 0.00539 0.16524 24 2S -0.05826 0.01771 0.45083 1.24353 25 3PX 0.00000 0.00000 0.00000 0.00000 0.57498 26 3PY 0.03795 -0.02352 0.03005 0.12545 0.00000 27 3PZ -0.07594 0.10171 -0.01735 -0.07243 0.00000 28 4PX 0.00000 0.00000 0.00000 0.00000 0.51986 29 4PY 0.04780 -0.01415 0.02721 0.09737 0.00000 30 4PZ -0.08435 0.10467 -0.01571 -0.05622 0.00000 31 4 Br 1S 0.01010 0.00539 -0.00009 0.00048 0.00000 32 2S 0.05826 0.01771 0.00048 0.00334 0.00000 33 3PX 0.00000 0.00000 0.00000 0.00000 -0.06543 34 3PY 0.03795 0.02352 -0.01621 -0.06819 0.00000 35 3PZ 0.07594 0.10171 0.00839 0.05229 0.00000 36 4PX 0.00000 0.00000 0.00000 0.00000 -0.08396 37 4PY 0.04780 0.01415 -0.00971 -0.04447 0.00000 38 4PZ 0.08435 0.10467 0.00605 0.04160 0.00000 26 27 28 29 30 26 3PY 0.48800 27 3PZ 0.08113 0.58167 28 4PX 0.00000 0.00000 0.47251 29 4PY 0.36876 0.11319 0.00000 0.29025 30 4PZ 0.11319 0.49946 0.00000 0.12682 0.43668 31 4 Br 1S 0.01621 0.00839 0.00000 0.00971 0.00605 32 2S 0.06819 0.05229 0.00000 0.04447 0.04160 33 3PX 0.00000 0.00000 -0.08396 0.00000 0.00000 34 3PY 0.11137 0.01471 0.00000 0.12884 0.02347 35 3PZ -0.01471 -0.00204 0.00000 -0.02895 0.01082 36 4PX 0.00000 0.00000 -0.09680 0.00000 0.00000 37 4PY 0.12884 0.02895 0.00000 0.13310 0.03510 38 4PZ -0.02347 0.01082 0.00000 -0.03510 0.01936 31 32 33 34 35 31 4 Br 1S 0.16524 32 2S 0.45083 1.24353 33 3PX 0.00000 0.00000 0.57498 34 3PY -0.03005 -0.12545 0.00000 0.48800 35 3PZ -0.01735 -0.07243 0.00000 -0.08113 0.58167 36 4PX 0.00000 0.00000 0.51986 0.00000 0.00000 37 4PY -0.02721 -0.09737 0.00000 0.36876 -0.11319 38 4PZ -0.01571 -0.05622 0.00000 -0.11319 0.49946 36 37 38 36 4PX 0.47251 37 4PY 0.00000 0.29025 38 4PZ 0.00000 -0.12682 0.43668 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 0.12574 4 2PY 0.00000 0.00000 0.00000 0.30495 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.30495 6 3S -0.02609 0.16790 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.05595 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 0.04303 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 0.00000 0.00000 0.00260 16 2S 0.00039 -0.00805 0.00000 0.00000 0.00324 17 3PX 0.00000 0.00000 0.00772 0.00000 0.00000 18 3PY 0.00000 0.00000 0.00000 0.00202 0.00000 19 3PZ -0.00091 0.02850 0.00000 0.00000 0.07674 20 4PX 0.00000 0.00000 0.01806 0.00000 0.00000 21 4PY 0.00000 0.00000 0.00000 0.00138 0.00000 22 4PZ -0.00376 0.03998 0.00000 0.00000 0.06021 23 3 Br 1S 0.00000 -0.00018 0.00000 0.00195 0.00065 24 2S 0.00039 -0.00805 0.00000 0.00243 0.00081 25 3PX 0.00000 0.00000 0.00772 0.00000 0.00000 26 3PY -0.00068 0.02138 0.00000 0.03838 0.01968 27 3PZ -0.00023 0.00713 0.00000 0.01968 0.00102 28 4PX 0.00000 0.00000 0.01806 0.00000 0.00000 29 4PY -0.00282 0.02998 0.00000 0.02698 0.01852 30 4PZ -0.00094 0.01000 0.00000 0.01852 -0.00244 31 4 Br 1S 0.00000 -0.00018 0.00000 0.00195 0.00065 32 2S 0.00039 -0.00805 0.00000 0.00243 0.00081 33 3PX 0.00000 0.00000 0.00772 0.00000 0.00000 34 3PY -0.00068 0.02138 0.00000 0.03838 0.01968 35 3PZ -0.00023 0.00713 0.00000 0.01968 0.00102 36 4PX 0.00000 0.00000 0.01806 0.00000 0.00000 37 4PY -0.00282 0.02998 0.00000 0.02698 0.01852 38 4PZ -0.00094 0.01000 0.00000 0.01852 -0.00244 6 7 8 9 10 6 3S 0.14326 7 3PX 0.00000 0.06402 8 3PY 0.00000 0.00000 0.04145 9 3PZ 0.00000 0.00000 0.00000 0.04145 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00401 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 0.00000 0.00000 -0.00630 0.00088 16 2S -0.02974 0.00000 0.00000 -0.03623 0.00228 17 3PX 0.00000 0.01686 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00000 0.01778 0.00000 0.00000 19 3PZ 0.02685 0.00000 0.00000 0.01433 0.00723 20 4PX 0.00000 0.03188 0.00000 0.00000 0.00000 21 4PY 0.00000 0.00000 0.03521 0.00000 0.00000 22 4PZ 0.03453 0.00000 0.00000 0.00802 0.00177 23 3 Br 1S -0.00400 0.00000 -0.00473 -0.00158 0.00003 24 2S -0.02974 0.00000 -0.02718 -0.00906 0.00011 25 3PX 0.00000 0.01686 0.00000 0.00000 0.00000 26 3PY 0.02014 0.00000 0.00210 0.01309 0.00003 27 3PZ 0.00671 0.00000 0.01309 0.00382 0.00150 28 4PX 0.00000 0.03188 0.00000 0.00000 0.00000 29 4PY 0.02590 0.00000 -0.00030 0.01512 0.00016 30 4PZ 0.00863 0.00000 0.01512 0.01330 0.00190 31 4 Br 1S -0.00400 0.00000 -0.00473 -0.00158 0.00003 32 2S -0.02974 0.00000 -0.02718 -0.00906 0.00011 33 3PX 0.00000 0.01686 0.00000 0.00000 0.00000 34 3PY 0.02014 0.00000 0.00210 0.01309 0.00003 35 3PZ 0.00671 0.00000 0.01309 0.00382 0.00150 36 4PX 0.00000 0.03188 0.00000 0.00000 0.00000 37 4PY 0.02590 0.00000 -0.00030 0.01512 0.00016 38 4PZ 0.00863 0.00000 0.01512 0.01330 0.00190 11 12 13 14 15 11 4D+1 0.00174 12 4D-1 0.00000 0.00474 13 4D+2 0.00000 0.00000 0.00255 14 4D-2 0.00000 0.00000 0.00000 0.00174 15 2 Br 1S 0.00000 0.00000 0.00000 0.00000 0.16524 16 2S 0.00000 0.00000 0.00000 0.00000 0.32533 17 3PX 0.00218 0.00000 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00236 0.00000 0.00000 0.00000 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PX 0.00326 0.00000 0.00000 0.00000 0.00000 21 4PY 0.00000 0.00354 0.00000 0.00000 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3 Br 1S 0.00000 0.00057 0.00028 0.00000 0.00000 24 2S 0.00000 0.00158 0.00059 0.00000 0.00000 25 3PX 0.00055 0.00000 0.00000 0.00164 0.00000 26 3PY 0.00000 0.00498 0.00100 0.00000 0.00000 27 3PZ 0.00000 0.00002 0.00205 0.00000 0.00000 28 4PX 0.00081 0.00000 0.00000 0.00244 0.00000 29 4PY 0.00000 0.00200 0.00005 0.00000 0.00001 30 4PZ 0.00000 0.00004 0.00115 0.00000 -0.00038 31 4 Br 1S 0.00000 0.00057 0.00028 0.00000 0.00000 32 2S 0.00000 0.00158 0.00059 0.00000 0.00000 33 3PX 0.00055 0.00000 0.00000 0.00164 0.00000 34 3PY 0.00000 0.00498 0.00100 0.00000 0.00000 35 3PZ 0.00000 0.00002 0.00205 0.00000 0.00000 36 4PX 0.00081 0.00000 0.00000 0.00244 0.00000 37 4PY 0.00000 0.00200 0.00005 0.00000 0.00001 38 4PZ 0.00000 0.00004 0.00115 0.00000 -0.00038 16 17 18 19 20 16 2S 1.24352 17 3PX 0.00000 0.57498 18 3PY 0.00000 0.00000 0.62851 19 3PZ 0.00000 0.00000 0.00000 0.44116 20 4PX 0.00000 0.35329 0.00000 0.00000 0.47251 21 4PY 0.00000 0.00000 0.38384 0.00000 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.20619 0.00000 23 3 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 2S 0.00007 0.00000 -0.00044 -0.00031 0.00000 25 3PX 0.00000 -0.00001 0.00000 0.00000 -0.00086 26 3PY 0.00006 0.00000 -0.00001 -0.00004 0.00000 27 3PZ -0.00081 0.00000 -0.00007 -0.00015 0.00000 28 4PX 0.00000 -0.00086 0.00000 0.00000 -0.00613 29 4PY 0.00075 0.00000 -0.00048 -0.00098 0.00000 30 4PZ -0.00558 0.00000 -0.00292 -0.00525 0.00000 31 4 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00007 0.00000 -0.00044 -0.00031 0.00000 33 3PX 0.00000 -0.00001 0.00000 0.00000 -0.00086 34 3PY 0.00006 0.00000 -0.00001 -0.00004 0.00000 35 3PZ -0.00081 0.00000 -0.00007 -0.00015 0.00000 36 4PX 0.00000 -0.00086 0.00000 0.00000 -0.00613 37 4PY 0.00075 0.00000 -0.00048 -0.00098 0.00000 38 4PZ -0.00558 0.00000 -0.00292 -0.00525 0.00000 21 22 23 24 25 21 4PY 0.50990 22 4PZ 0.00000 0.21703 23 3 Br 1S -0.00019 -0.00018 0.16524 24 2S -0.00317 -0.00167 0.32533 1.24353 25 3PX 0.00000 0.00000 0.00000 0.00000 0.57498 26 3PY -0.00043 -0.00087 0.00000 0.00000 0.00000 27 3PZ -0.00282 -0.00551 0.00000 0.00000 0.00000 28 4PX 0.00000 0.00000 0.00000 0.00000 0.35329 29 4PY -0.00115 -0.00214 0.00000 0.00000 0.00000 30 4PZ -0.01277 -0.02081 0.00000 0.00000 0.00000 31 4 Br 1S -0.00019 -0.00018 0.00000 0.00000 0.00000 32 2S -0.00317 -0.00167 0.00000 0.00007 0.00000 33 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 34 3PY -0.00043 -0.00087 0.00000 -0.00075 0.00000 35 3PZ -0.00282 -0.00551 0.00000 0.00000 0.00000 36 4PX 0.00000 0.00000 0.00000 0.00000 -0.00086 37 4PY -0.00115 -0.00214 -0.00037 -0.00483 0.00000 38 4PZ -0.01277 -0.02081 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.48800 27 3PZ 0.00000 0.58167 28 4PX 0.00000 0.00000 0.47251 29 4PY 0.25060 0.00000 0.00000 0.29025 30 4PZ 0.00000 0.33943 0.00000 0.00000 0.43668 31 4 Br 1S 0.00000 0.00000 0.00000 -0.00037 0.00000 32 2S -0.00075 0.00000 0.00000 -0.00483 0.00000 33 3PX 0.00000 0.00000 -0.00086 0.00000 0.00000 34 3PY -0.00028 0.00000 0.00000 -0.00974 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00011 36 4PX 0.00000 0.00000 -0.00613 0.00000 0.00000 37 4PY -0.00974 0.00000 0.00000 -0.03810 0.00000 38 4PZ 0.00000 0.00011 0.00000 0.00000 0.00123 31 32 33 34 35 31 4 Br 1S 0.16524 32 2S 0.32533 1.24353 33 3PX 0.00000 0.00000 0.57498 34 3PY 0.00000 0.00000 0.00000 0.48800 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.58167 36 4PX 0.00000 0.00000 0.35329 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.25060 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.33943 36 37 38 36 4PX 0.47251 37 4PY 0.00000 0.29025 38 4PZ 0.00000 0.00000 0.43668 Gross orbital populations: 1 1 1 B 1S 1.99530 2 2S 0.62844 3 2PX 0.25902 4 2PY 0.56727 5 2PZ 0.56726 6 3S 0.36800 7 3PX 0.26619 8 3PY 0.13370 9 3PZ 0.13370 10 4D 0 0.02362 11 4D+1 0.00990 12 4D-1 0.02902 13 4D+2 0.01282 14 4D-2 0.00990 15 2 Br 1S 0.48283 16 2S 1.48973 17 3PX 0.95330 18 3PY 1.02666 19 3PZ 0.78664 20 4PX 0.86503 21 4PY 0.89282 22 4PZ 0.50161 23 3 Br 1S 0.48283 24 2S 1.48973 25 3PX 0.95330 26 3PY 0.84665 27 3PZ 0.96665 28 4PX 0.86503 29 4PY 0.59941 30 4PZ 0.79501 31 4 Br 1S 0.48283 32 2S 1.48973 33 3PX 0.95330 34 3PY 0.84665 35 3PZ 0.96665 36 4PX 0.86503 37 4PY 0.59941 38 4PZ 0.79501 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.922207 0.360650 0.360653 0.360653 2 Br 0.360650 6.790175 -0.076104 -0.076104 3 Br 0.360653 -0.076104 6.790170 -0.076108 4 Br 0.360653 -0.076104 -0.076108 6.790170 Mulliken charges: 1 1 B -0.004163 2 Br 0.001384 3 Br 0.001390 4 Br 0.001390 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.004163 2 Br 0.001384 3 Br 0.001390 4 Br 0.001390 APT charges: 1 1 B 1.291164 2 Br -0.430387 3 Br -0.430389 4 Br -0.430389 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 1.291164 2 Br -0.430387 3 Br -0.430389 4 Br -0.430389 Electronic spatial extent (au): = 394.7556 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4074 YY= -51.6439 ZZ= -51.6439 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8243 YY= -0.4122 ZZ= -0.4122 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.0874 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.0878 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -69.5394 YYYY= -549.2378 ZZZZ= -549.2464 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -107.0240 XXZZ= -107.0256 YYZZ= -183.0805 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.195301518520D+01 E-N=-2.382192916313D+02 KE= 3.755901655630D+01 Symmetry A1 KE= 2.838736298129D+01 Symmetry A2 KE= 1.350848960965D+00 Symmetry B1 KE= 2.520194029909D+00 Symmetry B2 KE= 5.300610584134D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -6.898638 10.852061 2 (A1)--O -0.836722 0.520675 3 (B2)--O -0.790545 0.492029 4 (A1)--O -0.790544 0.492028 5 (A1)--O -0.507817 0.908209 6 (B2)--O -0.423702 0.729902 7 (A1)--O -0.423702 0.729898 8 (B1)--O -0.379268 0.584674 9 (A1)--O -0.325460 0.690810 10 (B2)--O -0.325459 0.690810 11 (A2)--O -0.320512 0.675424 12 (B1)--O -0.320511 0.675423 13 (B2)--O -0.296050 0.737565 14 (B1)--V -0.084639 0.943363 15 (A1)--V -0.009841 1.335215 16 (A1)--V 0.071695 1.106134 17 (B2)--V 0.071695 1.106128 18 (B1)--V 0.393681 1.420277 19 (B2)--V 0.405006 1.540598 20 (A1)--V 0.405009 1.540606 21 (A1)--V 0.444102 1.097971 22 (B2)--V 0.453559 1.213777 23 (A1)--V 0.453560 1.213765 24 (A1)--V 0.462895 1.433105 25 (A2)--V 0.509852 1.179648 26 (B1)--V 0.509852 1.179649 27 (B1)--V 0.517912 1.277367 28 (B2)--V 0.523413 1.148137 29 (A1)--V 0.523416 1.148143 30 (B2)--V 0.583230 1.215954 31 (A2)--V 1.163862 2.140621 32 (B1)--V 1.163862 2.140620 33 (A1)--V 1.339799 2.344013 34 (A1)--V 1.358950 2.464226 35 (B2)--V 1.358957 2.464234 36 (A1)--V 18.829857 4.274307 37 (A1)--V 19.132529 4.329151 38 (B2)--V 19.132538 4.329154 Total kinetic energy from orbitals= 3.755901655630D+01 Exact polarizability: 14.645 0.000 62.762 0.000 0.000 62.763 Approx polarizability: 17.348 0.000 92.066 0.000 0.000 92.068 ******************************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 gen freq 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 0.69282 4 B 1 px Val( 2p) 0.56572 -0.16381 5 B 1 px Ryd( 3p) 0.00135 0.40781 6 B 1 py Val( 2p) 0.78554 -0.06967 7 B 1 py Ryd( 3p) 0.01853 0.85366 8 B 1 pz Val( 2p) 0.78554 -0.06967 9 B 1 pz Ryd( 3p) 0.01853 0.85367 10 B 1 dxy Ryd( 3d) 0.00169 1.16253 11 B 1 dxz Ryd( 3d) 0.00169 1.16253 12 B 1 dyz Ryd( 3d) 0.00403 1.31251 13 B 1 dx2y2 Ryd( 3d) 0.00218 1.31553 14 B 1 dz2 Ryd( 3d) 0.00341 1.31351 15 Br 2 S Val( 4S) 1.82608 -0.66766 16 Br 2 S Ryd( 5S) 0.00036 18.43317 17 Br 2 px Val( 4p) 1.80928 -0.31082 18 Br 2 px Ryd( 5p) 0.00058 0.50583 19 Br 2 py Val( 4p) 1.93173 -0.30698 20 Br 2 py Ryd( 5p) 0.00079 0.59511 21 Br 2 pz Val( 4p) 1.39423 -0.28323 22 Br 2 pz Ryd( 5p) 0.00161 0.51922 23 Br 3 S Val( 4S) 1.82608 -0.66765 24 Br 3 S Ryd( 5S) 0.00036 18.43317 25 Br 3 px Val( 4p) 1.80927 -0.31082 26 Br 3 px Ryd( 5p) 0.00058 0.50583 27 Br 3 py Val( 4p) 1.52861 -0.28917 28 Br 3 py Ryd( 5p) 0.00140 0.53819 29 Br 3 pz Val( 4p) 1.79735 -0.30104 30 Br 3 pz Ryd( 5p) 0.00100 0.57613 31 Br 4 S Val( 4S) 1.82608 -0.66765 32 Br 4 S Ryd( 5S) 0.00036 18.43317 33 Br 4 px Val( 4p) 1.80927 -0.31082 34 Br 4 px Ryd( 5p) 0.00058 0.50583 35 Br 4 py Val( 4p) 1.52861 -0.28917 36 Br 4 py Ryd( 5p) 0.00140 0.53819 37 Br 4 pz Val( 4p) 1.79735 -0.30104 38 Br 4 pz Ryd( 5p) 0.00100 0.57613 [ 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 6.96132 0.00333 34.96465 Br 3 0.03536 28.00000 6.96131 0.00333 34.96464 Br 4 0.03536 28.00000 6.96131 0.00333 34.96464 ======================================================================= * 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) 1.90 109.35260 0.64740 1 4 0 8 2 1 0.27 2(2) 1.90 109.35260 0.64740 1 4 0 8 2 1 0.27 3(1) 1.80 109.16250 0.83750 1 3 0 9 0 1 0.27 4(2) 1.80 109.16250 0.83750 1 3 0 9 0 1 0.27 5(1) 1.70 109.16250 0.83750 1 3 0 9 0 1 0.27 6(2) 1.70 109.16250 0.83750 1 3 0 9 0 1 0.27 7(1) 1.60 109.16250 0.83750 1 3 0 9 0 1 0.27 8(2) 1.60 109.16250 0.83750 1 3 0 9 0 1 0.27 9(1) 1.50 109.16250 0.83750 1 3 0 9 0 1 0.27 10(2) 1.50 109.16250 0.83750 1 3 0 9 0 1 0.27 11(1) 1.90 109.35260 0.64740 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 109.35260 ( 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 0.64740 ( 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 0.0000 0.0000 0.0000 0.0000 0.8144 0.0386 0.0000 0.0000 0.0000 0.0013 0.0496 ( 60.62%) 0.7786*Br 2 s( 21.14%)p 3.73( 78.86%) 0.4596 0.0115 0.0000 0.0000 0.0000 0.0000 -0.8874 -0.0337 2. (1.99562) BD ( 1) B 1 -Br 3 ( 39.38%) 0.6276* B 1 s( 33.28%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5769 -0.0027 0.0000 0.0000 0.7053 0.0335 -0.4072 -0.0193 0.0000 0.0000 -0.0378 -0.0314 -0.0071 ( 60.62%) 0.7786*Br 3 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.0000 0.0000 -0.7685 -0.0292 0.4437 0.0169 3. (1.99959) BD ( 1) B 1 -Br 4 ( 11.70%) 0.3420* B 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.9967 -0.0487 0.0000 0.0000 0.0000 0.0000 -0.0565 -0.0326 0.0000 0.0000 0.0000 ( 88.30%) 0.9397*Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0084 0.0000 0.0000 0.0000 0.0000 4. (1.99562) BD ( 2) B 1 -Br 4 ( 39.38%) 0.6276* B 1 s( 33.28%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5769 -0.0027 0.0000 0.0000 -0.7053 -0.0335 -0.4072 -0.0193 0.0000 0.0000 0.0378 -0.0314 -0.0071 ( 60.62%) 0.7786*Br 4 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.0000 0.0000 0.7685 0.0292 0.4437 0.0169 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 0.0000 0.0000 0.0000 0.0000 0.4597 0.0052 7. (1.93193) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.9999 -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 0.9999 -0.0107 0.0000 0.0000 0.0000 0.0000 9. (1.98385) LP ( 1)Br 3 s( 78.86%)p 0.27( 21.14%) 0.8880 -0.0031 0.0000 0.0000 0.3982 0.0045 -0.2299 -0.0026 10. (1.93192) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.5000 -0.0051 0.8660 -0.0088 11. (1.80948) LP ( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 -0.0107 0.0000 0.0000 0.0000 0.0000 12. (1.98385) LP ( 1)Br 4 s( 78.86%)p 0.27( 21.14%) 0.8880 -0.0031 0.0000 0.0000 -0.3982 -0.0045 -0.2299 -0.0026 13. (1.93192) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 -0.5000 0.0051 0.8660 -0.0088 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 0.0000 0.0000 -0.0597 0.9632 0.0000 0.0000 0.0000 0.0000 -0.2620 0.0000 0.0000 15. (0.02019) RY*( 2) B 1 s( 0.00%)p 1.00( 93.13%)d 0.07( 6.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0597 0.9632 0.0000 0.0000 0.0000 0.1310 0.2269 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 0.0652 -0.0032 0.0000 0.0000 0.0000 0.0000 0.8642 0.4989 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0246 0.0142 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 0.0000 0.0000 0.0391 0.2645 0.0000 0.0000 0.0000 0.0000 0.9636 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0391 -0.2645 0.0000 0.0000 0.0000 0.4818 0.8345 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 -0.5000 0.8660 0.0000 0.0000 0.0000 21. (0.00001) RY*( 8) B 1 s( 0.25%)p 0.00( 0.00%)d99.99( 99.75%) 22. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00(100.00%) 23. (0.00059) RY*( 1)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0102 0.9999 0.0000 0.0000 24. (0.00056) RY*( 2)Br 2 s( 38.51%)p 1.60( 61.49%) -0.0101 0.6205 0.0000 0.0000 0.0000 0.0000 0.0326 -0.7835 25. (0.00037) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0107 0.9999 0.0000 0.0000 0.0000 0.0000 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 0.0003 0.0000 0.0000 -0.0051 -0.5003 -0.0088 -0.8658 28. (0.00056) RY*( 2)Br 3 s( 38.51%)p 1.60( 61.49%) -0.0101 0.6205 0.0000 0.0000 0.0282 -0.6783 -0.0163 0.3921 29. (0.00037) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0107 0.9999 0.0000 0.0000 0.0000 0.0000 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 0.0003 0.0000 0.0000 0.0051 0.5003 -0.0088 -0.8658 32. (0.00056) RY*( 2)Br 4 s( 38.51%)p 1.60( 61.49%) -0.0101 0.6205 0.0000 0.0000 -0.0282 0.6783 -0.0163 0.3921 33. (0.00038) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0084 1.0000 0.0000 0.0000 0.0000 0.0000 34. (0.00003) RY*( 4)Br 4 s( 61.48%)p 0.63( 38.52%) 35. (0.07148) BD*( 1) B 1 -Br 2 ( 60.62%) 0.7786* B 1 s( 33.28%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5769 -0.0027 0.0000 0.0000 0.0000 0.0000 0.8144 0.0386 0.0000 0.0000 0.0000 0.0013 0.0496 ( 39.38%) -0.6276*Br 2 s( 21.14%)p 3.73( 78.86%) 0.4596 0.0115 0.0000 0.0000 0.0000 0.0000 -0.8874 -0.0337 36. (0.07148) BD*( 1) B 1 -Br 3 ( 60.62%) 0.7786* B 1 s( 33.28%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5769 -0.0027 0.0000 0.0000 0.7053 0.0335 -0.4072 -0.0193 0.0000 0.0000 -0.0378 -0.0314 -0.0071 ( 39.38%) -0.6276*Br 3 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.0000 0.0000 -0.7685 -0.0292 0.4437 0.0169 37. (0.37454) BD*( 1) B 1 -Br 4 ( 88.30%) 0.9397* B 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.9967 -0.0487 0.0000 0.0000 0.0000 0.0000 -0.0565 -0.0326 0.0000 0.0000 0.0000 ( 11.70%) -0.3420*Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0084 0.0000 0.0000 0.0000 0.0000 38. (0.07148) BD*( 2) B 1 -Br 4 ( 60.62%) 0.7786* B 1 s( 33.28%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5769 -0.0027 0.0000 0.0000 -0.7053 -0.0335 -0.4072 -0.0193 0.0000 0.0000 0.0378 -0.0314 -0.0071 ( 39.38%) -0.6276*Br 4 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.0000 0.0000 0.7685 0.0292 0.4437 0.0169 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 3. BD ( 1) B 1 -Br 4 120.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 7. LP ( 2)Br 2 -- -- 90.0 90.0 -- -- -- -- 8. LP ( 3)Br 2 -- -- 90.0 0.0 -- -- -- -- 10. LP ( 2)Br 3 -- -- 30.0 90.0 -- -- -- -- 11. LP ( 3)Br 3 -- -- 90.0 0.0 -- -- -- -- 13. LP ( 2)Br 4 -- -- 30.0 270.0 -- -- -- -- 37. BD*( 1) B 1 -Br 4 120.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 3. BD ( 1) B 1 -Br 4 / 37. BD*( 1) B 1 -Br 4 0.66 0.22 0.012 6. LP ( 1)Br 2 / 15. RY*( 2) B 1 8.88 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 0.58 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 / 36. BD*( 1) B 1 -Br 3 1.02 0.80 0.026 6. LP ( 1)Br 2 / 38. BD*( 2) B 1 -Br 4 1.02 0.80 0.026 7. LP ( 2)Br 2 / 14. RY*( 1) B 1 4.58 1.17 0.066 7. LP ( 2)Br 2 / 28. RY*( 2)Br 3 1.48 6.69 0.090 7. LP ( 2)Br 2 / 30. RY*( 4)Br 3 1.24 12.86 0.115 7. LP ( 2)Br 2 / 32. RY*( 2)Br 4 1.48 6.69 0.090 7. LP ( 2)Br 2 / 34. RY*( 4)Br 4 1.24 12.86 0.115 7. LP ( 2)Br 2 / 36. BD*( 1) B 1 -Br 3 10.68 0.47 0.063 7. LP ( 2)Br 2 / 38. BD*( 2) B 1 -Br 4 10.68 0.47 0.063 8. LP ( 3)Br 2 / 20. RY*( 7) B 1 0.72 1.47 0.031 8. LP ( 3)Br 2 / 37. BD*( 1) B 1 -Br 4 33.91 0.19 0.074 9. LP ( 1)Br 3 / 14. RY*( 1) B 1 6.66 1.49 0.089 9. LP ( 1)Br 3 / 15. RY*( 2) B 1 2.22 1.49 0.051 9. LP ( 1)Br 3 / 17. RY*( 4) B 1 0.89 1.32 0.031 9. LP ( 1)Br 3 / 28. RY*( 2)Br 3 2.40 7.01 0.116 9. LP ( 1)Br 3 / 30. RY*( 4)Br 3 2.42 13.19 0.160 9. LP ( 1)Br 3 / 35. BD*( 1) B 1 -Br 2 1.02 0.80 0.026 9. LP ( 1)Br 3 / 38. BD*( 2) B 1 -Br 4 1.02 0.80 0.026 10. LP ( 2)Br 3 / 14. RY*( 1) B 1 1.14 1.17 0.033 10. LP ( 2)Br 3 / 15. RY*( 2) B 1 3.43 1.17 0.057 10. LP ( 2)Br 3 / 24. RY*( 2)Br 2 1.48 6.69 0.090 10. LP ( 2)Br 3 / 26. RY*( 4)Br 2 1.24 12.86 0.115 10. LP ( 2)Br 3 / 32. RY*( 2)Br 4 1.48 6.69 0.090 10. LP ( 2)Br 3 / 34. RY*( 4)Br 4 1.24 12.86 0.115 10. LP ( 2)Br 3 / 35. BD*( 1) B 1 -Br 2 10.68 0.47 0.063 10. LP ( 2)Br 3 / 38. BD*( 2) B 1 -Br 4 10.68 0.47 0.063 11. LP ( 3)Br 3 / 20. RY*( 7) B 1 0.72 1.47 0.031 11. LP ( 3)Br 3 / 37. BD*( 1) B 1 -Br 4 33.91 0.19 0.075 12. LP ( 1)Br 4 / 14. RY*( 1) B 1 6.66 1.49 0.089 12. LP ( 1)Br 4 / 15. RY*( 2) B 1 2.22 1.49 0.051 12. LP ( 1)Br 4 / 17. RY*( 4) B 1 0.89 1.32 0.031 12. LP ( 1)Br 4 / 32. RY*( 2)Br 4 2.40 7.01 0.116 12. LP ( 1)Br 4 / 34. RY*( 4)Br 4 2.42 13.19 0.160 12. LP ( 1)Br 4 / 35. BD*( 1) B 1 -Br 2 1.02 0.80 0.026 12. LP ( 1)Br 4 / 36. BD*( 1) B 1 -Br 3 1.02 0.80 0.026 13. LP ( 2)Br 4 / 14. RY*( 1) B 1 1.14 1.17 0.033 13. LP ( 2)Br 4 / 15. RY*( 2) B 1 3.43 1.17 0.057 13. LP ( 2)Br 4 / 24. RY*( 2)Br 2 1.48 6.69 0.090 13. LP ( 2)Br 4 / 26. RY*( 4)Br 2 1.24 12.86 0.115 13. LP ( 2)Br 4 / 28. RY*( 2)Br 3 1.48 6.69 0.090 13. LP ( 2)Br 4 / 30. RY*( 4)Br 3 1.24 12.86 0.115 13. LP ( 2)Br 4 / 35. BD*( 1) B 1 -Br 2 10.68 0.47 0.063 13. LP ( 2)Br 4 / 36. BD*( 1) B 1 -Br 3 10.68 0.47 0.063 37. BD*( 1) B 1 -Br 4 / 16. RY*( 3) B 1 1.55 1.28 0.091 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (BBr3) 1. BD ( 1) B 1 -Br 2 1.99562 -0.62134 2. BD ( 1) B 1 -Br 3 1.99562 -0.62134 3. BD ( 1) B 1 -Br 4 1.99959 -0.34447 37(g) 4. BD ( 2) B 1 -Br 4 1.99562 -0.62134 5. CR ( 1) B 1 1.99990 -6.85669 6. LP ( 1)Br 2 1.98385 -0.63024 15(v),26(g),24(g),36(v) 38(v),17(v),19(v) 7. LP ( 2)Br 2 1.93193 -0.30691 36(v),38(v),14(v),28(r) 32(r),30(r),34(r) 8. LP ( 3)Br 2 1.80948 -0.31109 37(v),20(v) 9. LP ( 1)Br 3 1.98385 -0.63024 14(v),30(g),28(g),15(v) 35(v),38(v),17(v) 10. LP ( 2)Br 3 1.93192 -0.30691 35(v),38(v),15(v),32(r) 24(r),26(r),34(r),14(v) 11. LP ( 3)Br 3 1.80948 -0.31109 37(v),20(v) 12. LP ( 1)Br 4 1.98385 -0.63024 14(v),34(g),32(g),15(v) 35(v),36(v),17(v) 13. LP ( 2)Br 4 1.93192 -0.30691 35(v),36(v),15(v),28(r) 24(r),26(r),30(r),14(v) 14. RY*( 1) B 1 0.02019 0.86445 15. RY*( 2) B 1 0.02019 0.86447 16. RY*( 3) B 1 0.00410 1.15688 17. RY*( 4) B 1 0.00344 0.68824 18. RY*( 5) B 1 0.00207 1.31413 19. RY*( 6) B 1 0.00207 1.31412 20. RY*( 7) B 1 0.00169 1.16253 21. RY*( 8) B 1 0.00001 1.32033 22. RY*( 9) B 1 0.00000 0.40764 23. RY*( 1)Br 2 0.00059 0.59503 24. RY*( 2)Br 2 0.00056 6.37945 25. RY*( 3)Br 2 0.00037 0.50611 26. RY*( 4)Br 2 0.00003 12.55631 27. RY*( 1)Br 3 0.00059 0.59503 28. RY*( 2)Br 3 0.00056 6.37955 29. RY*( 3)Br 3 0.00037 0.50610 30. RY*( 4)Br 3 0.00003 12.55622 31. RY*( 1)Br 4 0.00059 0.59503 32. RY*( 2)Br 4 0.00056 6.37955 33. RY*( 3)Br 4 0.00038 0.50606 34. RY*( 4)Br 4 0.00003 12.55622 35. BD*( 1) B 1 -Br 2 0.07148 0.16525 36. BD*( 1) B 1 -Br 3 0.07148 0.16526 37. BD*( 1) B 1 -Br 4 0.37454 -0.12456 16(g) 38. BD*( 2) B 1 -Br 4 0.07148 0.16526 ------------------------------- Total Lewis 109.35260 ( 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 4 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 --- -2.2682 -0.2047 -0.0002 -0.0001 0.0001 1.0519 Low frequencies --- 155.9355 155.9453 267.6878 Diagonal vibrational polarizability: 0.6898604 14.8781624 14.8805028 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 A1 B2 A1 Frequencies -- 155.9355 155.9453 267.6878 Red. masses -- 68.4332 68.4363 78.9183 Frc consts -- 0.9804 0.9806 3.3318 IR Inten -- 0.0853 0.0850 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.39 0.00 -0.39 0.00 0.00 0.00 0.00 2 35 0.00 0.00 0.51 0.00 0.55 0.00 0.00 0.00 0.58 3 35 0.00 -0.46 -0.28 0.00 -0.25 0.46 0.00 0.50 -0.29 4 35 0.00 0.46 -0.28 0.00 -0.25 -0.46 0.00 -0.50 -0.29 4 5 6 B1 A1 B2 Frequencies -- 377.4361 762.5821 762.6522 Red. masses -- 11.4470 11.7072 11.7071 Frc consts -- 0.9608 4.0112 4.0119 IR Inten -- 3.6519 319.5161 319.5322 Atom AN X Y Z X Y Z X Y Z 1 5 1.00 0.00 0.00 0.00 0.00 0.99 0.00 0.99 0.00 2 35 -0.05 0.00 0.00 0.00 0.00 -0.08 0.00 -0.01 0.00 3 35 -0.05 0.00 0.00 0.00 0.03 -0.03 0.00 -0.06 0.03 4 35 -0.05 0.00 0.00 0.00 -0.03 -0.03 0.00 -0.06 -0.03 ------------------- - 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 -- 1581.097041581.126743162.22378 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. 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 1.14143 0.57072 Zero-point vibrational energy 14847.1 (Joules/Mol) 3.54854 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.36 224.37 385.14 543.05 1097.18 (Kelvin) 1097.29 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= -0.026258 Sum of electronic and zero-point Energies= -64.430795 Sum of electronic and thermal Energies= -64.425722 Sum of electronic and thermal Enthalpies= -64.424778 Sum of electronic and thermal Free Energies= -64.462708 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.732 14.433 79.830 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.423 Rotational 0.889 2.981 29.070 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 0.119660D+13 12.077948 27.810504 Total V=0 0.477576D+15 14.679042 33.799744 Vib (Bot) 0.155117D-01 -1.809340 -4.166160 Vib (Bot) 1 0.129807D+01 0.113298 0.260879 Vib (Bot) 2 0.129798D+01 0.113270 0.260813 Vib (Bot) 3 0.722814D+00 -0.140973 -0.324603 Vib (Bot) 4 0.479893D+00 -0.318855 -0.734192 Vib (V=0) 0.619090D+01 0.791754 1.823080 Vib (V=0) 1 0.189104D+01 0.276700 0.637126 Vib (V=0) 2 0.189096D+01 0.276682 0.637084 Vib (V=0) 3 0.137890D+01 0.139532 0.321284 Vib (V=0) 4 0.119304D+01 0.076653 0.176501 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.153290D+09 8.185513 18.847841 Rotational 0.503240D+06 5.701775 13.128823 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000002351 0.000000000 0.000000000 2 35 -0.000010434 0.000000000 0.000000000 3 35 0.000004042 0.000000000 -0.000005023 4 35 0.000004042 0.000000000 0.000005023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010434 RMS 0.000004057 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 0.22575 Y1 0.00000 0.05672 Z1 0.00000 0.00000 0.22580 X2 -0.13107 0.00000 0.00000 0.17226 Y2 0.00000 -0.01891 0.00000 0.00000 0.00631 Z2 0.00000 0.00000 -0.01944 0.00000 0.00000 X3 -0.04734 0.00000 0.04834 -0.02059 0.00000 Y3 0.00000 -0.01890 0.00000 0.00000 0.00630 Z3 0.04834 0.00000 -0.10318 0.01221 0.00000 X4 -0.04734 0.00000 -0.04834 -0.02059 0.00000 Y4 0.00000 -0.01890 0.00000 0.00000 0.00630 Z4 -0.04834 0.00000 -0.10318 -0.01221 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.02649 X3 0.01734 0.06293 Y3 0.00000 0.00000 0.00630 Z3 -0.00353 -0.06312 0.00000 0.13582 X4 -0.01734 0.00500 0.00000 0.00256 0.06293 Y4 0.00000 0.00000 0.00630 0.00000 0.00000 Z4 -0.00353 -0.00256 0.00000 -0.02912 0.06312 Y4 Z4 Y4 0.00630 Z4 0.00000 0.13582 ITU= 0 Eigenvalues --- 0.06337 0.06338 0.07525 0.21401 0.35206 Eigenvalues --- 0.35211 Angle between quadratic step and forces= 18.21 degrees. ClnCor: largest displacement from symmetrization is 4.57D-14 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.97D-30 for atom 2. TrRot= 0.000000 0.000000 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 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 3.65467 -0.00001 0.00000 -0.00005 -0.00005 3.65462 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -1.82734 0.00000 0.00000 0.00003 0.00003 -1.82731 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 3.16501 -0.00001 0.00000 -0.00002 -0.00002 3.16500 X4 -1.82734 0.00000 0.00000 0.00003 0.00003 -1.82731 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -3.16501 0.00001 0.00000 0.00002 0.00002 -3.16500 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000053 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-4.669211D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-132-1-1\Freq\RB3LYP\Gen\B1Br3\SCAN-USER-1\10-May-2018\0\\ # freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput integral=gri d=ultrafine pseudo=read\\BBr3 gen freq\\0,1\B,0.,0.,0.\Br,1.93396977,0 .,0.\Br,-0.96698623,0.,1.674852\Br,-0.96698623,0.,-1.674852\\Version=E S64L-G09RevD.01\State=1-A1\HF=-64.4364495\RMSD=9.742e-09\RMSF=4.057e-0 6\ZeroPoint=0.005655\Thermal=0.0107275\Dipole=-0.00002,0.,0.\DipoleDer iv=1.8374671,0.,0.,0.,0.1985144,0.,0.,0.,1.8375114,-1.0385416,0.,0.,0. ,-0.0661807,0.,0.,0.,-0.1864375,-0.3994627,0.,0.3690012,0.,-0.0661668, 0.,0.3689747,0.,-0.8255369,-0.3994627,0.,-0.3690012,0.,-0.0661668,0.,- 0.3689747,0.,-0.8255369\Polar=62.7633566,0.,14.645034,0.,0.,62.7618614 \PG=C02V [C2(B1Br1),SGV(Br2)]\NImag=0\\0.22575162,0.,0.05671509,0.,0., 0.22579505,-0.13106732,0.,0.,0.17225508,0.,-0.01890755,0.,0.,0.0063055 6,0.,0.,-0.01944093,0.,0.,0.02649397,-0.04734215,0.,0.04833661,-0.0205 9388,0.,0.01734441,0.06293493,0.,-0.01890377,0.,0.,0.00630100,0.,0.,0. 00630132,0.04834044,0.,-0.10317706,0.01221347,0.,-0.00352652,-0.063117 47,0.,0.13582402,-0.04734215,0.,-0.04833661,-0.02059388,0.,-0.01734441 ,0.00500109,0.,0.00256355,0.06293493,0.,-0.01890377,0.,0.,0.00630100,0 .,0.,0.00630145,0.,0.,0.00630132,-0.04834044,0.,-0.10317706,-0.0122134 7,0.,-0.00352652,-0.00256355,0.,-0.02912044,0.06311747,0.,0.13582402\\ -0.00000235,0.,0.,0.00001043,0.,0.,-0.00000404,0.,0.00000502,-0.000004 04,0.,-0.00000502\\\@ A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 0 minutes 40.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Thu May 10 15:40:38 2018.