Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10047892/Gau-19580.inp" -scrdir="/home/scan-user-1/run/10047892/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 19581. 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 24-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1712447.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 optimisation ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. Br 0. 1.93396 0. Br 1.67486 -0.96698 0. Br -1.67486 -0.96698 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 0.000000 0.000000 2 35 0 0.000000 1.933962 0.000000 3 35 0 1.674860 -0.966981 0.000000 4 35 0 -1.674860 -0.966981 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.933962 0.000000 3 Br 1.933962 3.349720 0.000000 4 Br 1.933962 3.349720 3.349720 0.000000 Stoichiometry BBr3 Framework group D3H[O(B),3C2(Br)] Deg. of freedom 1 Full point group D3H NOp 12 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 0.000000 2 35 0 0.000000 1.933962 0.000000 3 35 0 -1.674860 -0.966981 0.000000 4 35 0 1.674860 -0.966981 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1414375 1.1414375 0.5707188 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 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 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 11 symmetry adapted basis functions of B1 symmetry. There are 7 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 51.9530040739 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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. 12 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 11 7 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 17 3 11 7 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') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A2") (E') (E') (A2') (E") (E") (A1') (E') (E') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=1164320. 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) = -64.4364494686 A.U. after 9 cycles NFock= 9 Conv=0.63D-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 12 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=1139105. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.61D-15 1.11D-08 XBig12= 6.98D+01 5.89D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.61D-15 1.11D-08 XBig12= 5.78D+00 6.67D-01. 9 vectors produced by pass 2 Test12= 3.61D-15 1.11D-08 XBig12= 6.36D-02 1.23D-01. 9 vectors produced by pass 3 Test12= 3.61D-15 1.11D-08 XBig12= 2.80D-04 6.74D-03. 9 vectors produced by pass 4 Test12= 3.61D-15 1.11D-08 XBig12= 5.52D-07 2.85D-04. 7 vectors produced by pass 5 Test12= 3.61D-15 1.11D-08 XBig12= 6.86D-10 1.29D-05. 3 vectors produced by pass 6 Test12= 3.61D-15 1.11D-08 XBig12= 1.04D-12 3.13D-07. 1 vectors produced by pass 7 Test12= 3.61D-15 1.11D-08 XBig12= 5.09D-16 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 56 with 9 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') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (A1') (E") (E") (A2") (E') (E') (A2') (E") (E") (A1') (E') (E') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.89864 -0.83672 -0.79054 -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 0.07169 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 -- 0.52341 0.58323 1.16386 1.16386 1.33980 Alpha virt. eigenvalues -- 1.35895 1.35895 18.82986 19.13253 19.13253 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A1')--O Eigenvalues -- -6.89864 -0.83672 -0.79054 -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 -0.14423 0.00000 4 2PY 0.00000 0.00000 0.14423 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01734 0.07863 0.00000 0.00000 0.25524 7 3PX 0.00000 0.00000 0.00000 0.00297 0.00000 8 3PY 0.00000 0.00000 -0.00297 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4D 0 -0.00029 -0.02070 0.00000 0.00000 -0.02202 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00000 -0.01979 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.01979 0.00000 15 2 Br 1S -0.00013 0.14149 0.22551 0.00000 -0.08656 16 2S 0.00203 0.36239 0.59735 0.00000 -0.27755 17 3PX 0.00000 0.00000 0.00000 -0.01089 0.00000 18 3PY 0.00063 -0.06625 -0.06192 0.00000 -0.21301 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PX 0.00000 0.00000 0.00000 -0.00990 0.00000 21 4PY -0.00111 -0.02298 -0.02679 0.00000 -0.11879 22 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3 Br 1S -0.00013 0.14149 -0.11276 0.19530 -0.08656 24 2S 0.00203 0.36239 -0.29867 0.51732 -0.27755 25 3PX -0.00055 0.05737 -0.03153 0.04372 0.18447 26 3PY -0.00032 0.03312 -0.00731 0.03153 0.10650 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PX 0.00096 0.01990 -0.01589 0.01762 0.10288 29 4PY 0.00056 0.01149 0.00073 0.01589 0.05940 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 4 Br 1S -0.00013 0.14149 -0.11276 -0.19530 -0.08656 32 2S 0.00203 0.36239 -0.29867 -0.51732 -0.27755 33 3PX 0.00055 -0.05737 0.03153 0.04372 -0.18447 34 3PY -0.00032 0.03312 -0.00731 -0.03153 0.10650 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PX -0.00096 -0.01990 0.01589 0.01762 -0.10288 37 4PY 0.00056 0.01149 0.00073 -0.01589 0.05940 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (E')--O (E')--O (A2")--O (E')--O (E')--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 0.34874 0.00000 0.00000 -0.10027 0.00000 4 2PY 0.00000 0.34874 0.00000 0.00000 -0.10027 5 2PZ 0.00000 0.00000 0.25073 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.12208 0.00000 0.00000 0.07625 0.00000 8 3PY 0.00000 0.12208 0.00000 0.00000 0.07625 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 0.00000 0.00000 0.00000 13 4D+2 0.00000 -0.01423 0.00000 0.00000 0.04212 14 4D-2 -0.01423 0.00000 0.00000 0.04212 0.00000 15 2 Br 1S 0.00000 -0.06521 0.00000 0.00000 -0.00143 16 2S 0.00000 -0.23555 0.00000 0.00000 -0.03303 17 3PX 0.16466 0.00000 0.00000 0.41017 0.00000 18 3PY 0.00000 -0.34594 0.00000 0.00000 0.21751 19 3PZ 0.00000 0.00000 0.27207 0.00000 0.00000 20 4PX 0.11541 0.00000 0.00000 0.37439 0.00000 21 4PY 0.00000 -0.23011 0.00000 0.00000 0.20051 22 4PZ 0.00000 0.00000 0.21560 0.00000 0.00000 23 3 Br 1S 0.05648 0.03261 0.00000 0.00124 0.00072 24 2S 0.20399 0.11777 0.00000 0.02861 0.01652 25 3PX -0.21829 -0.22110 0.00000 0.26568 -0.08342 26 3PY -0.22110 0.03701 0.00000 -0.08342 0.36200 27 3PZ 0.00000 0.00000 0.27207 0.00000 0.00000 28 4PX -0.14373 -0.14961 0.00000 0.24398 -0.07529 29 4PY -0.14961 0.02903 0.00000 -0.07529 0.33092 30 4PZ 0.00000 0.00000 0.21560 0.00000 0.00000 31 4 Br 1S -0.05648 0.03261 0.00000 -0.00124 0.00072 32 2S -0.20399 0.11777 0.00000 -0.02861 0.01652 33 3PX -0.21829 0.22110 0.00000 0.26568 0.08342 34 3PY 0.22110 0.03701 0.00000 0.08342 0.36200 35 3PZ 0.00000 0.00000 0.27207 0.00000 0.00000 36 4PX -0.14373 0.14961 0.00000 0.24398 0.07529 37 4PY 0.14961 0.02903 0.00000 0.07529 0.33092 38 4PZ 0.00000 0.00000 0.21560 0.00000 0.00000 11 12 13 14 15 (E")--O (E")--O (A2')--O (A2")--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 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.55866 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 1.61413 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.63163 0.00000 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.01031 11 4D+1 -0.02947 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.02947 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 0.00000 0.00000 0.00000 -0.07765 16 2S 0.00000 0.00000 0.00000 0.00000 -0.42171 17 3PX 0.00000 0.00000 0.34466 0.00000 0.00000 18 3PY 0.00000 0.00000 0.00000 0.00000 0.23520 19 3PZ 0.00000 0.46203 0.00000 -0.18638 0.00000 20 4PX 0.00000 0.00000 0.31838 0.00000 0.00000 21 4PY 0.00000 0.00000 0.00000 0.00000 0.57832 22 4PZ 0.00000 0.43563 0.00000 -0.30142 0.00000 23 3 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.07765 24 2S 0.00000 0.00000 0.00000 0.00000 -0.42171 25 3PX 0.00000 0.00000 -0.17233 0.00000 -0.20369 26 3PY 0.00000 0.00000 0.29848 0.00000 -0.11760 27 3PZ 0.40013 -0.23101 0.00000 -0.18638 0.00000 28 4PX 0.00000 0.00000 -0.15919 0.00000 -0.50084 29 4PY 0.00000 0.00000 0.27573 0.00000 -0.28916 30 4PZ 0.37727 -0.21781 0.00000 -0.30142 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0.04270 -0.02627 0.00000 0.04780 37 4PY -0.05931 -0.07868 0.09696 0.00000 -0.08435 38 4PZ 0.00000 0.00000 0.00000 -0.08396 0.00000 21 22 23 24 25 21 4PY 0.21703 22 4PZ 0.00000 0.47251 23 3 Br 1S 0.00539 0.00000 0.16524 24 2S 0.01771 0.00000 0.45083 1.24353 25 3PX 0.02352 0.00000 -0.03005 -0.12545 0.48800 26 3PY 0.10171 0.00000 -0.01735 -0.07243 -0.08112 27 3PZ 0.00000 -0.08396 0.00000 0.00000 0.00000 28 4PX 0.01415 0.00000 -0.02721 -0.09737 0.36876 29 4PY 0.10467 0.00000 -0.01571 -0.05622 -0.11319 30 4PZ 0.00000 -0.09680 0.00000 0.00000 0.00000 31 4 Br 1S 0.00539 0.00000 -0.00009 0.00048 -0.01621 32 2S 0.01771 0.00000 0.00048 0.00334 -0.06819 33 3PX -0.02352 0.00000 0.01621 0.06819 0.11137 34 3PY 0.10171 0.00000 0.00838 0.05229 0.01471 35 3PZ 0.00000 -0.08396 0.00000 0.00000 0.00000 36 4PX -0.01415 0.00000 0.00971 0.04447 0.12884 37 4PY 0.10467 0.00000 0.00605 0.04160 0.02347 38 4PZ 0.00000 -0.09680 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.58168 27 3PZ 0.00000 0.57498 28 4PX -0.11319 0.00000 0.29025 29 4PY 0.49946 0.00000 -0.12682 0.43668 30 4PZ 0.00000 0.51986 0.00000 0.00000 0.47251 31 4 Br 1S 0.00838 0.00000 -0.00971 0.00605 0.00000 32 2S 0.05229 0.00000 -0.04447 0.04160 0.00000 33 3PX -0.01471 0.00000 0.12884 -0.02347 0.00000 34 3PY -0.00204 0.00000 0.02895 0.01082 0.00000 35 3PZ 0.00000 -0.06543 0.00000 0.00000 -0.08396 36 4PX -0.02895 0.00000 0.13310 -0.03510 0.00000 37 4PY 0.01082 0.00000 0.03510 0.01936 0.00000 38 4PZ 0.00000 -0.08396 0.00000 0.00000 -0.09680 31 32 33 34 35 31 4 Br 1S 0.16524 32 2S 0.45083 1.24353 33 3PX 0.03005 0.12545 0.48800 34 3PY -0.01735 -0.07243 0.08112 0.58168 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.57498 36 4PX 0.02721 0.09737 0.36876 0.11319 0.00000 37 4PY -0.01571 -0.05622 0.11319 0.49946 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.51986 36 37 38 36 4PX 0.29025 37 4PY 0.12682 0.43668 38 4PZ 0.00000 0.00000 0.47251 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.05074 2 2S -0.01654 0.29631 3 2PX 0.00000 0.00000 0.30495 4 2PY 0.00000 0.00000 0.00000 0.30495 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.12574 6 3S -0.02609 0.16790 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.04303 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 0.00000 0.00260 0.00000 16 2S 0.00039 -0.00805 0.00000 0.00324 0.00000 17 3PX 0.00000 0.00000 0.00202 0.00000 0.00000 18 3PY -0.00091 0.02850 0.00000 0.07674 0.00000 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00772 20 4PX 0.00000 0.00000 0.00138 0.00000 0.00000 21 4PY -0.00376 0.03998 0.00000 0.06021 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.00000 0.01806 23 3 Br 1S 0.00000 -0.00018 0.00195 0.00065 0.00000 24 2S 0.00039 -0.00805 0.00243 0.00081 0.00000 25 3PX -0.00068 0.02138 0.03838 0.01968 0.00000 26 3PY -0.00023 0.00713 0.01968 0.00102 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00772 28 4PX -0.00282 0.02998 0.02698 0.01852 0.00000 29 4PY -0.00094 0.00999 0.01852 -0.00244 0.00000 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.01806 31 4 Br 1S 0.00000 -0.00018 0.00195 0.00065 0.00000 32 2S 0.00039 -0.00805 0.00243 0.00081 0.00000 33 3PX -0.00068 0.02138 0.03838 0.01968 0.00000 34 3PY -0.00023 0.00713 0.01968 0.00102 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00772 36 4PX -0.00282 0.02998 0.02698 0.01852 0.00000 37 4PY -0.00094 0.00999 0.01852 -0.00244 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.01806 6 7 8 9 10 6 3S 0.14326 7 3PX 0.00000 0.04145 8 3PY 0.00000 0.00000 0.04145 9 3PZ 0.00000 0.00000 0.00000 0.06402 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00183 11 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 12 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 13 4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 14 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 15 2 Br 1S -0.00400 0.00000 -0.00630 0.00000 0.00012 16 2S -0.02974 0.00000 -0.03623 0.00000 0.00017 17 3PX 0.00000 0.01778 0.00000 0.00000 0.00000 18 3PY 0.02685 0.00000 0.01433 0.00000 0.00134 19 3PZ 0.00000 0.00000 0.00000 0.01686 0.00000 20 4PX 0.00000 0.03522 0.00000 0.00000 0.00000 21 4PY 0.03453 0.00000 0.00802 0.00000 0.00022 22 4PZ 0.00000 0.00000 0.00000 0.03188 0.00000 23 3 Br 1S -0.00400 -0.00473 -0.00158 0.00000 0.00012 24 2S -0.02974 -0.02718 -0.00906 0.00000 0.00017 25 3PX 0.02014 0.00210 0.01309 0.00000 0.00101 26 3PY 0.00671 0.01309 0.00382 0.00000 0.00034 27 3PZ 0.00000 0.00000 0.00000 0.01686 0.00000 28 4PX 0.02590 -0.00030 0.01512 0.00000 0.00017 29 4PY 0.00863 0.01512 0.01330 0.00000 0.00006 30 4PZ 0.00000 0.00000 0.00000 0.03188 0.00000 31 4 Br 1S -0.00400 -0.00473 -0.00158 0.00000 0.00012 32 2S -0.02974 -0.02718 -0.00906 0.00000 0.00017 33 3PX 0.02014 0.00210 0.01309 0.00000 0.00101 34 3PY 0.00671 0.01309 0.00382 0.00000 0.00034 35 3PZ 0.00000 0.00000 0.00000 0.01686 0.00000 36 4PX 0.02590 -0.00030 0.01512 0.00000 0.00017 37 4PY 0.00863 0.01512 0.01330 0.00000 0.00006 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 0.00076 0.00000 0.16524 16 2S 0.00000 0.00000 0.00211 0.00000 0.32533 17 3PX 0.00000 0.00000 0.00000 0.00236 0.00000 18 3PY 0.00000 0.00000 0.00588 0.00000 0.00000 19 3PZ 0.00000 0.00218 0.00000 0.00000 0.00000 20 4PX 0.00000 0.00000 0.00000 0.00354 0.00000 21 4PY 0.00000 0.00000 0.00154 0.00000 0.00000 22 4PZ 0.00000 0.00326 0.00000 0.00000 0.00000 23 3 Br 1S 0.00000 0.00000 0.00019 0.00057 0.00000 24 2S 0.00000 0.00000 0.00053 0.00158 0.00000 25 3PX 0.00000 0.00000 0.00002 0.00498 0.00000 26 3PY 0.00000 0.00000 0.00322 0.00002 0.00000 27 3PZ 0.00164 0.00055 0.00000 0.00000 0.00000 28 4PX 0.00000 0.00000 0.00004 0.00200 0.00001 29 4PY 0.00000 0.00000 0.00300 0.00004 -0.00038 30 4PZ 0.00244 0.00081 0.00000 0.00000 0.00000 31 4 Br 1S 0.00000 0.00000 0.00019 0.00057 0.00000 32 2S 0.00000 0.00000 0.00053 0.00158 0.00000 33 3PX 0.00000 0.00000 0.00002 0.00498 0.00000 34 3PY 0.00000 0.00000 0.00322 0.00002 0.00000 35 3PZ 0.00164 0.00055 0.00000 0.00000 0.00000 36 4PX 0.00000 0.00000 0.00004 0.00200 0.00001 37 4PY 0.00000 0.00000 0.00300 0.00004 -0.00038 38 4PZ 0.00244 0.00081 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 1.24353 17 3PX 0.00000 0.62851 18 3PY 0.00000 0.00000 0.44116 19 3PZ 0.00000 0.00000 0.00000 0.57498 20 4PX 0.00000 0.38384 0.00000 0.00000 0.50990 21 4PY 0.00000 0.00000 0.20619 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 -0.00019 24 2S 0.00007 -0.00044 -0.00031 0.00000 -0.00317 25 3PX 0.00006 -0.00001 -0.00004 0.00000 -0.00043 26 3PY -0.00081 -0.00007 -0.00015 0.00000 -0.00282 27 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 28 4PX 0.00075 -0.00048 -0.00098 0.00000 -0.00115 29 4PY -0.00558 -0.00292 -0.00525 0.00000 -0.01277 30 4PZ 0.00000 0.00000 0.00000 -0.00086 0.00000 31 4 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00019 32 2S 0.00007 -0.00044 -0.00031 0.00000 -0.00317 33 3PX 0.00006 -0.00001 -0.00004 0.00000 -0.00043 34 3PY -0.00081 -0.00007 -0.00015 0.00000 -0.00282 35 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 36 4PX 0.00075 -0.00048 -0.00098 0.00000 -0.00115 37 4PY -0.00558 -0.00292 -0.00525 0.00000 -0.01277 38 4PZ 0.00000 0.00000 0.00000 -0.00086 0.00000 21 22 23 24 25 21 4PY 0.21703 22 4PZ 0.00000 0.47251 23 3 Br 1S -0.00018 0.00000 0.16524 24 2S -0.00167 0.00000 0.32533 1.24353 25 3PX -0.00087 0.00000 0.00000 0.00000 0.48800 26 3PY -0.00551 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 -0.00086 0.00000 0.00000 0.00000 28 4PX -0.00214 0.00000 0.00000 0.00000 0.25060 29 4PY -0.02081 0.00000 0.00000 0.00000 0.00000 30 4PZ 0.00000 -0.00613 0.00000 0.00000 0.00000 31 4 Br 1S -0.00018 0.00000 0.00000 0.00000 0.00000 32 2S -0.00167 0.00000 0.00000 0.00007 -0.00075 33 3PX -0.00087 0.00000 0.00000 -0.00075 -0.00028 34 3PY -0.00551 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 -0.00086 0.00000 0.00000 0.00000 36 4PX -0.00214 0.00000 -0.00037 -0.00483 -0.00974 37 4PY -0.02081 0.00000 0.00000 0.00000 0.00000 38 4PZ 0.00000 -0.00613 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.58168 27 3PZ 0.00000 0.57498 28 4PX 0.00000 0.00000 0.29025 29 4PY 0.33943 0.00000 0.00000 0.43668 30 4PZ 0.00000 0.35329 0.00000 0.00000 0.47251 31 4 Br 1S 0.00000 0.00000 -0.00037 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00483 0.00000 0.00000 33 3PX 0.00000 0.00000 -0.00974 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00011 0.00000 35 3PZ 0.00000 -0.00001 0.00000 0.00000 -0.00086 36 4PX 0.00000 0.00000 -0.03810 0.00000 0.00000 37 4PY 0.00011 0.00000 0.00000 0.00123 0.00000 38 4PZ 0.00000 -0.00086 0.00000 0.00000 -0.00613 31 32 33 34 35 31 4 Br 1S 0.16524 32 2S 0.32533 1.24353 33 3PX 0.00000 0.00000 0.48800 34 3PY 0.00000 0.00000 0.00000 0.58168 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.57498 36 4PX 0.00000 0.00000 0.25060 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.33943 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.35329 36 37 38 36 4PX 0.29025 37 4PY 0.00000 0.43668 38 4PZ 0.00000 0.00000 0.47251 Gross orbital populations: 1 1 1 B 1S 1.99530 2 2S 0.62844 3 2PX 0.56726 4 2PY 0.56726 5 2PZ 0.25902 6 3S 0.36800 7 3PX 0.13370 8 3PY 0.13370 9 3PZ 0.26619 10 4D 0 0.00742 11 4D+1 0.00990 12 4D-1 0.00990 13 4D+2 0.02902 14 4D-2 0.02902 15 2 Br 1S 0.48283 16 2S 1.48973 17 3PX 1.02666 18 3PY 0.78664 19 3PZ 0.95330 20 4PX 0.89282 21 4PY 0.50161 22 4PZ 0.86503 23 3 Br 1S 0.48283 24 2S 1.48973 25 3PX 0.84665 26 3PY 0.96665 27 3PZ 0.95330 28 4PX 0.59941 29 4PY 0.79502 30 4PZ 0.86503 31 4 Br 1S 0.48283 32 2S 1.48973 33 3PX 0.84665 34 3PY 0.96665 35 3PZ 0.95330 36 4PX 0.59941 37 4PY 0.79502 38 4PZ 0.86503 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.922207 0.360652 0.360652 0.360652 2 Br 0.360652 6.790171 -0.076105 -0.076105 3 Br 0.360652 -0.076105 6.790171 -0.076105 4 Br 0.360652 -0.076105 -0.076105 6.790171 Mulliken charges: 1 1 B -0.004163 2 Br 0.001388 3 Br 0.001388 4 Br 0.001388 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.004163 2 Br 0.001388 3 Br 0.001388 4 Br 0.001388 APT charges: 1 1 B 1.291164 2 Br -0.430383 3 Br -0.430387 4 Br -0.430387 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 B 1.291164 2 Br -0.430383 3 Br -0.430387 4 Br -0.430387 Electronic spatial extent (au): = 394.7557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.6439 YY= -51.6439 ZZ= -50.4074 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4122 YY= -0.4122 ZZ= 0.8243 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.0877 ZZZ= 0.0000 XYY= 0.0000 XXY= -4.0877 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -549.2422 YYYY= -549.2422 ZZZZ= -69.5394 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -183.0807 XXZZ= -107.0248 YYZZ= -107.0248 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.195300407388D+01 E-N=-2.382192688782D+02 KE= 3.755901547263D+01 Symmetry A1 KE= 2.838736669563D+01 Symmetry A2 KE= 1.350847713806D+00 Symmetry B1 KE= 5.300605790852D+00 Symmetry B2 KE= 2.520195272344D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.898638 10.852061 2 (A1')--O -0.836722 0.520675 3 (E')--O -0.790545 0.492028 4 (E')--O -0.790545 0.492028 5 (A1')--O -0.507817 0.908209 6 (E')--O -0.423702 0.729900 7 (E')--O -0.423702 0.729900 8 (A2")--O -0.379268 0.584674 9 (E')--O -0.325460 0.690810 10 (E')--O -0.325460 0.690810 11 (E")--O -0.320512 0.675424 12 (E")--O -0.320512 0.675424 13 (A2')--O -0.296050 0.737565 14 (A2")--V -0.084639 0.943363 15 (A1')--V -0.009842 1.335215 16 (E')--V 0.071695 1.106131 17 (E')--V 0.071695 1.106131 18 (A2")--V 0.393681 1.420277 19 (E')--V 0.405008 1.540602 20 (E')--V 0.405008 1.540602 21 (A1')--V 0.444102 1.097971 22 (E')--V 0.453559 1.213771 23 (E')--V 0.453559 1.213771 24 (A1')--V 0.462895 1.433105 25 (E")--V 0.509852 1.179648 26 (E")--V 0.509852 1.179648 27 (A2")--V 0.517912 1.277367 28 (E')--V 0.523414 1.148141 29 (E')--V 0.523414 1.148141 30 (A2')--V 0.583230 1.215954 31 (E")--V 1.163862 2.140621 32 (E")--V 1.163862 2.140621 33 (A1')--V 1.339799 2.344012 34 (E')--V 1.358953 2.464230 35 (E')--V 1.358953 2.464230 36 (A1')--V 18.829856 4.274307 37 (E')--V 19.132533 4.329153 38 (E')--V 19.132533 4.329153 Total kinetic energy from orbitals= 3.755901547263D+01 Exact polarizability: 62.762 0.000 62.763 0.000 0.000 14.645 Approx polarizability: 92.067 0.000 92.067 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 0.69282 4 B 1 px Val( 2p) 0.78554 -0.06967 5 B 1 px Ryd( 3p) 0.01853 0.85367 6 B 1 py Val( 2p) 0.78554 -0.06967 7 B 1 py Ryd( 3p) 0.01853 0.85367 8 B 1 pz Val( 2p) 0.56571 -0.16381 9 B 1 pz Ryd( 3p) 0.00135 0.40781 10 B 1 dxy Ryd( 3d) 0.00403 1.31250 11 B 1 dxz Ryd( 3d) 0.00169 1.16253 12 B 1 dyz Ryd( 3d) 0.00169 1.16253 13 B 1 dx2y2 Ryd( 3d) 0.00403 1.31250 14 B 1 dz2 Ryd( 3d) 0.00156 1.31654 15 Br 2 S Val( 4S) 1.82608 -0.66765 16 Br 2 S Ryd( 5S) 0.00036 18.43317 17 Br 2 px Val( 4p) 1.93173 -0.30698 18 Br 2 px Ryd( 5p) 0.00079 0.59510 19 Br 2 py Val( 4p) 1.39423 -0.28323 20 Br 2 py Ryd( 5p) 0.00161 0.51922 21 Br 2 pz Val( 4p) 1.80927 -0.31082 22 Br 2 pz Ryd( 5p) 0.00058 0.50583 23 Br 3 S Val( 4S) 1.82608 -0.66765 24 Br 3 S Ryd( 5S) 0.00036 18.43317 25 Br 3 px Val( 4p) 1.52861 -0.28917 26 Br 3 px Ryd( 5p) 0.00140 0.53819 27 Br 3 py Val( 4p) 1.79735 -0.30104 28 Br 3 py Ryd( 5p) 0.00100 0.57613 29 Br 3 pz Val( 4p) 1.80927 -0.31082 30 Br 3 pz Ryd( 5p) 0.00058 0.50583 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) 1.52861 -0.28917 34 Br 4 px Ryd( 5p) 0.00140 0.53819 35 Br 4 py Val( 4p) 1.79735 -0.30104 36 Br 4 py Ryd( 5p) 0.00100 0.57613 37 Br 4 pz Val( 4p) 1.80927 -0.31082 38 Br 4 pz Ryd( 5p) 0.00058 0.50583 [ 84 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.10607 1.99990 3.05135 0.05482 5.10607 Br 2 0.03536 28.00000 6.96131 0.00333 34.96464 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. (1.99959) BD ( 1) B 1 -Br 2 ( 11.70%) 0.3420* B 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9967 -0.0487 0.0000 0.0000 0.0653 0.0000 0.0000 ( 88.30%) 0.9397*Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0084 2. (1.99562) BD ( 2) B 1 -Br 2 ( 39.38%) 0.6276* B 1 s( 33.28%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5769 -0.0027 0.0000 0.0000 0.8144 0.0386 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0436 -0.0236 ( 60.62%) 0.7786*Br 2 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.0000 0.0000 -0.8874 -0.0337 0.0000 0.0000 3. (1.99562) BD ( 1) B 1 -Br 3 ( 39.38%) 0.6276* B 1 s( 33.28%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5769 -0.0027 -0.7053 -0.0335 -0.4072 -0.0193 0.0000 0.0000 0.0378 0.0000 0.0000 0.0218 -0.0236 ( 60.62%) 0.7786*Br 3 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.7685 0.0292 0.4437 0.0169 0.0000 0.0000 4. (1.99562) BD ( 1) B 1 -Br 4 ( 39.38%) 0.6276* B 1 s( 33.28%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5769 -0.0027 0.7053 0.0335 -0.4072 -0.0193 0.0000 0.0000 -0.0378 0.0000 0.0000 0.0218 -0.0236 ( 60.62%) 0.7786*Br 4 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 -0.7685 -0.0292 0.4437 0.0169 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 0.0000 0.0000 0.4597 0.0052 0.0000 0.0000 7. (1.93193) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 -0.0102 0.0000 0.0000 0.0000 0.0000 8. (1.98385) LP ( 1)Br 3 s( 78.86%)p 0.27( 21.14%) 0.8880 -0.0031 -0.3982 -0.0045 -0.2299 -0.0026 0.0000 0.0000 9. (1.93193) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.0051 0.8660 -0.0088 0.0000 0.0000 10. (1.80948) LP ( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0107 11. (1.98385) LP ( 1)Br 4 s( 78.86%)p 0.27( 21.14%) 0.8880 -0.0031 0.3982 0.0045 -0.2299 -0.0026 0.0000 0.0000 12. (1.93193) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 -0.0051 0.8660 -0.0088 0.0000 0.0000 13. (1.80948) LP ( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0107 14. (0.02019) RY*( 1) B 1 s( 0.00%)p 1.00( 93.13%)d 0.07( 6.87%) 0.0000 0.0000 0.0000 -0.0597 0.9632 0.0000 0.0000 0.0000 0.0000 -0.2620 0.0000 0.0000 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 -0.0597 0.9632 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2620 0.0000 16. (0.00410) RY*( 3) B 1 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0652 0.0032 0.0000 0.0000 0.9979 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 0.0000 -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 0.0391 0.2645 0.0000 0.0000 0.0000 0.0000 0.9636 0.0000 0.0000 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 0.0391 0.2645 0.0000 0.0000 0.0000 0.0000 0.0000 0.9636 0.0000 20. (0.00169) RY*( 7) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 21. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00(100.00%) 22. (0.00001) RY*( 9) B 1 s( 0.25%)p 0.00( 0.00%)d99.99( 99.75%) 23. (0.00059) RY*( 1)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0102 0.9999 0.0000 0.0000 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 0.0326 -0.7835 0.0000 0.0000 25. (0.00038) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 1.0000 26. (0.00003) RY*( 4)Br 2 s( 61.48%)p 0.63( 38.52%) 27. (0.00059) RY*( 1)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0051 -0.5000 0.0088 0.8660 0.0000 0.0000 28. (0.00056) RY*( 2)Br 3 s( 38.51%)p 1.60( 61.49%) -0.0101 0.6205 -0.0282 0.6785 -0.0163 0.3917 0.0000 0.0000 29. (0.00037) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0107 0.9999 30. (0.00003) RY*( 4)Br 3 s( 61.48%)p 0.63( 38.52%) 31. (0.00059) RY*( 1)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0051 0.5000 0.0088 0.8660 0.0000 0.0000 32. (0.00056) RY*( 2)Br 4 s( 38.51%)p 1.60( 61.49%) -0.0101 0.6205 0.0282 -0.6785 -0.0163 0.3917 0.0000 0.0000 33. (0.00037) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0107 0.9999 34. (0.00003) RY*( 4)Br 4 s( 61.48%)p 0.63( 38.52%) 35. (0.37454) BD*( 1) B 1 -Br 2 ( 88.30%) 0.9397* B 1 s( 0.00%)p 1.00( 99.57%)d 0.00( 0.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9967 -0.0487 0.0000 0.0000 0.0653 0.0000 0.0000 ( 11.70%) -0.3420*Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0084 36. (0.07148) BD*( 2) B 1 -Br 2 ( 60.62%) 0.7786* B 1 s( 33.28%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5769 -0.0027 0.0000 0.0000 0.8144 0.0386 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0436 -0.0236 ( 39.38%) -0.6276*Br 2 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.0000 0.0000 -0.8874 -0.0337 0.0000 0.0000 37. (0.07148) BD*( 1) B 1 -Br 3 ( 60.62%) 0.7786* B 1 s( 33.28%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5769 -0.0027 -0.7053 -0.0335 -0.4072 -0.0193 0.0000 0.0000 0.0378 0.0000 0.0000 0.0218 -0.0236 ( 39.38%) -0.6276*Br 3 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 0.7685 0.0292 0.4437 0.0169 0.0000 0.0000 38. (0.07148) BD*( 1) B 1 -Br 4 ( 60.62%) 0.7786* B 1 s( 33.28%)p 2.00( 66.48%)d 0.01( 0.25%) 0.0000 0.5769 -0.0027 0.7053 0.0335 -0.4072 -0.0193 0.0000 0.0000 -0.0378 0.0000 0.0000 0.0218 -0.0236 ( 39.38%) -0.6276*Br 4 s( 21.14%)p 3.73( 78.86%) 0.4597 0.0115 -0.7685 -0.0292 0.4437 0.0169 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) B 1 -Br 2 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 7. LP ( 2)Br 2 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 2)Br 3 -- -- 90.0 120.0 -- -- -- -- 10. LP ( 3)Br 3 -- -- 0.0 0.0 -- -- -- -- 12. LP ( 2)Br 4 -- -- 90.0 60.0 -- -- -- -- 13. LP ( 3)Br 4 -- -- 0.0 0.0 -- -- -- -- 35. BD*( 1) B 1 -Br 2 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) B 1 -Br 2 / 35. BD*( 1) B 1 -Br 2 0.66 0.22 0.012 6. LP ( 1)Br 2 / 15. RY*( 2) B 1 8.88 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 / 37. BD*( 1) B 1 -Br 3 1.02 0.80 0.026 6. LP ( 1)Br 2 / 38. BD*( 1) B 1 -Br 4 1.02 0.80 0.026 7. LP ( 2)Br 2 / 14. RY*( 1) B 1 4.58 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 / 37. BD*( 1) B 1 -Br 3 10.68 0.47 0.063 7. LP ( 2)Br 2 / 38. BD*( 1) B 1 -Br 4 10.68 0.47 0.063 8. LP ( 1)Br 3 / 14. RY*( 1) B 1 6.66 1.49 0.089 8. LP ( 1)Br 3 / 15. RY*( 2) B 1 2.22 1.49 0.051 8. LP ( 1)Br 3 / 17. RY*( 4) B 1 0.89 1.32 0.031 8. LP ( 1)Br 3 / 28. RY*( 2)Br 3 2.40 7.01 0.116 8. LP ( 1)Br 3 / 30. RY*( 4)Br 3 2.42 13.19 0.160 8. LP ( 1)Br 3 / 36. BD*( 2) B 1 -Br 2 1.02 0.80 0.026 8. LP ( 1)Br 3 / 38. BD*( 1) B 1 -Br 4 1.02 0.80 0.026 9. LP ( 2)Br 3 / 14. RY*( 1) B 1 1.14 1.17 0.033 9. LP ( 2)Br 3 / 15. RY*( 2) B 1 3.43 1.17 0.057 9. LP ( 2)Br 3 / 24. RY*( 2)Br 2 1.48 6.69 0.090 9. LP ( 2)Br 3 / 26. RY*( 4)Br 2 1.24 12.86 0.115 9. LP ( 2)Br 3 / 32. RY*( 2)Br 4 1.48 6.69 0.090 9. LP ( 2)Br 3 / 34. RY*( 4)Br 4 1.24 12.86 0.115 9. LP ( 2)Br 3 / 36. BD*( 2) B 1 -Br 2 10.68 0.47 0.063 9. LP ( 2)Br 3 / 38. BD*( 1) B 1 -Br 4 10.68 0.47 0.063 10. LP ( 3)Br 3 / 20. RY*( 7) B 1 0.72 1.47 0.031 10. LP ( 3)Br 3 / 35. BD*( 1) B 1 -Br 2 33.91 0.19 0.074 11. LP ( 1)Br 4 / 14. RY*( 1) B 1 6.66 1.49 0.089 11. LP ( 1)Br 4 / 15. RY*( 2) B 1 2.22 1.49 0.051 11. LP ( 1)Br 4 / 17. RY*( 4) B 1 0.89 1.32 0.031 11. LP ( 1)Br 4 / 32. RY*( 2)Br 4 2.40 7.01 0.116 11. LP ( 1)Br 4 / 34. RY*( 4)Br 4 2.42 13.19 0.160 11. LP ( 1)Br 4 / 36. BD*( 2) B 1 -Br 2 1.02 0.80 0.026 11. LP ( 1)Br 4 / 37. BD*( 1) B 1 -Br 3 1.02 0.80 0.026 12. LP ( 2)Br 4 / 14. RY*( 1) B 1 1.14 1.17 0.033 12. LP ( 2)Br 4 / 15. RY*( 2) B 1 3.43 1.17 0.057 12. LP ( 2)Br 4 / 24. RY*( 2)Br 2 1.48 6.69 0.090 12. LP ( 2)Br 4 / 26. RY*( 4)Br 2 1.24 12.86 0.115 12. LP ( 2)Br 4 / 28. RY*( 2)Br 3 1.48 6.69 0.090 12. LP ( 2)Br 4 / 30. RY*( 4)Br 3 1.24 12.86 0.115 12. LP ( 2)Br 4 / 36. BD*( 2) B 1 -Br 2 10.68 0.47 0.063 12. LP ( 2)Br 4 / 37. BD*( 1) B 1 -Br 3 10.68 0.47 0.063 13. LP ( 3)Br 4 / 20. RY*( 7) B 1 0.72 1.47 0.031 13. LP ( 3)Br 4 / 35. BD*( 1) B 1 -Br 2 33.91 0.19 0.074 35. BD*( 1) B 1 -Br 2 / 16. RY*( 3) B 1 1.55 1.28 0.091 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (BBr3) 1. BD ( 1) B 1 -Br 2 1.99959 -0.34447 35(g) 2. BD ( 2) B 1 -Br 2 1.99562 -0.62134 3. BD ( 1) B 1 -Br 3 1.99562 -0.62134 4. BD ( 1) B 1 -Br 4 1.99562 -0.62134 5. CR ( 1) B 1 1.99990 -6.85669 6. LP ( 1)Br 2 1.98385 -0.63024 15(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),14(v),28(r) 32(r),30(r),34(r) 8. LP ( 1)Br 3 1.98385 -0.63024 14(v),30(g),28(g),15(v) 36(v),38(v),17(v) 9. LP ( 2)Br 3 1.93193 -0.30691 36(v),38(v),15(v),24(r) 32(r),26(r),34(r),14(v) 10. LP ( 3)Br 3 1.80948 -0.31109 35(v),20(v) 11. LP ( 1)Br 4 1.98385 -0.63024 14(v),34(g),32(g),15(v) 36(v),37(v),17(v) 12. LP ( 2)Br 4 1.93193 -0.30691 36(v),37(v),15(v),24(r) 28(r),26(r),30(r),14(v) 13. LP ( 3)Br 4 1.80948 -0.31109 35(v),20(v) 14. RY*( 1) B 1 0.02019 0.86446 15. RY*( 2) B 1 0.02019 0.86446 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 1.31413 20. RY*( 7) B 1 0.00169 1.16253 21. RY*( 8) B 1 0.00000 0.40764 22. RY*( 9) B 1 0.00001 1.32033 23. RY*( 1)Br 2 0.00059 0.59503 24. RY*( 2)Br 2 0.00056 6.37951 25. RY*( 3)Br 2 0.00038 0.50606 26. RY*( 4)Br 2 0.00003 12.55626 27. RY*( 1)Br 3 0.00059 0.59503 28. RY*( 2)Br 3 0.00056 6.37951 29. RY*( 3)Br 3 0.00037 0.50610 30. RY*( 4)Br 3 0.00003 12.55626 31. RY*( 1)Br 4 0.00059 0.59503 32. RY*( 2)Br 4 0.00056 6.37951 33. RY*( 3)Br 4 0.00037 0.50610 34. RY*( 4)Br 4 0.00003 12.55626 35. BD*( 1) B 1 -Br 2 0.37454 -0.12456 16(g) 36. BD*( 2) B 1 -Br 2 0.07148 0.16525 37. BD*( 1) B 1 -Br 3 0.07148 0.16525 38. BD*( 1) B 1 -Br 4 0.07148 0.16525 ------------------------------- 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 12 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 --- -2.3055 -0.0029 -0.0018 0.0774 0.7534 0.7534 Low frequencies --- 155.9402 155.9405 267.6894 Diagonal vibrational polarizability: 14.8797014 14.8790112 0.6898590 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 E' E' A1' Frequencies -- 155.9402 155.9405 267.6894 Red. masses -- 68.4350 68.4348 78.9183 Frc consts -- 0.9805 0.9805 3.3319 IR Inten -- 0.0852 0.0852 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.39 0.00 0.00 0.00 0.39 0.00 0.00 0.00 0.00 2 35 0.55 0.00 0.00 0.00 0.51 0.00 0.00 -0.58 0.00 3 35 -0.25 -0.46 0.00 0.46 -0.28 0.00 0.50 0.29 0.00 4 35 -0.25 0.46 0.00 -0.46 -0.28 0.00 -0.50 0.29 0.00 4 5 6 A2" E' E' Frequencies -- 377.4375 762.6117 762.6205 Red. masses -- 11.4470 11.7071 11.7071 Frc consts -- 0.9608 4.0115 4.0116 IR Inten -- 3.6519 319.5126 319.5347 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 1.00 0.00 0.99 0.00 0.99 0.00 0.00 2 35 0.00 0.00 -0.05 0.00 -0.08 0.00 -0.01 0.00 0.00 3 35 0.00 0.00 -0.05 -0.03 -0.03 0.00 -0.06 -0.03 0.00 4 35 0.00 0.00 -0.05 0.03 -0.03 0.00 -0.06 0.03 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 Molecular mass: 247.76431 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1581.112561581.112563162.22513 X -0.11630 0.99321 0.00000 Y 0.99321 0.11630 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05478 0.05478 0.02739 Rotational constants (GHZ): 1.14144 1.14144 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: 224.36 224.36 385.14 543.05 1097.23 (Kelvin) 1097.24 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= -0.025221 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= -64.461670 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.732 14.433 77.647 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.423 Rotational 0.889 2.981 26.887 Vibrational 4.954 8.471 8.337 Vibration 1 0.620 1.896 2.598 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 0.398864D+12 11.600825 26.711886 Total V=0 0.159191D+15 14.201920 32.701128 Vib (Bot) 0.155116D-01 -1.809343 -4.166166 Vib (Bot) 1 0.129803D+01 0.113285 0.260848 Vib (Bot) 2 0.129803D+01 0.113284 0.260845 Vib (Bot) 3 0.722809D+00 -0.140976 -0.324610 Vib (Bot) 4 0.479891D+00 -0.318857 -0.734196 Vib (V=0) 0.619087D+01 0.791752 1.823076 Vib (V=0) 1 0.189100D+01 0.276692 0.637106 Vib (V=0) 2 0.189100D+01 0.276691 0.637104 Vib (V=0) 3 0.137889D+01 0.139531 0.321281 Vib (V=0) 4 0.119303D+01 0.076653 0.176499 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.153290D+09 8.185513 18.847841 Rotational 0.167747D+06 5.224654 12.030211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 35 0.000000000 -0.000007834 0.000000000 3 35 -0.000006784 0.000003917 0.000000000 4 35 0.000006784 0.000003917 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007834 RMS 0.000003917 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 0.22578 Y1 0.00000 0.22577 Z1 0.00000 0.00000 0.05672 X2 -0.01944 0.00000 0.00000 0.02649 Y2 0.00000 -0.13108 0.00000 0.00000 0.17226 Z2 0.00000 0.00000 -0.01891 0.00000 0.00000 X3 -0.10317 0.04834 0.00000 -0.00353 0.01221 Y3 0.04834 -0.04735 0.00000 0.01734 -0.02059 Z3 0.00000 0.00000 -0.01891 0.00000 0.00000 X4 -0.10317 -0.04834 0.00000 -0.00353 -0.01221 Y4 -0.04834 -0.04735 0.00000 -0.01734 -0.02059 Z4 0.00000 0.00000 -0.01891 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00630 X3 0.00000 0.13582 Y3 0.00000 -0.06312 0.06294 Z3 0.00630 0.00000 0.00000 0.00630 X4 0.00000 -0.02912 -0.00256 0.00000 0.13582 Y4 0.00000 0.00256 0.00500 0.00000 0.06312 Z4 0.00630 0.00000 0.00000 0.00630 0.00000 Y4 Z4 Y4 0.06294 Z4 0.00000 0.00630 ITU= 0 Eigenvalues --- 0.06337 0.06337 0.07525 0.21401 0.35208 Eigenvalues --- 0.35208 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 2.99D-10 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.78D-15 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.65466 -0.00001 0.00000 -0.00004 -0.00004 3.65462 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.16503 -0.00001 0.00000 -0.00003 -0.00003 3.16500 Y3 -1.82733 0.00000 0.00000 0.00002 0.00002 -1.82731 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -3.16503 0.00001 0.00000 0.00003 0.00003 -3.16500 Y4 -1.82733 0.00000 0.00000 0.00002 0.00002 -1.82731 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-4.301212D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-132-1-1\Freq\RB3LYP\Gen\B1Br3\SCAN-USER-1\24-May-2018\0\\ # freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput integral=gri d=ultrafine pseudo=read\\BBr3 optimisation\\0,1\B,0.,0.,0.\Br,-0.00000 0111,1.933962,0.\Br,1.6748602774,-0.9669809039,0.\Br,-1.6748601665,-0. 9669810961,0.\\Version=ES64L-G09RevD.01\State=1-A1'\HF=-64.4364495\RMS D=6.349e-09\RMSF=3.917e-06\ZeroPoint=0.005655\Thermal=0.0107275\Dipole =0.,0.,0.\DipoleDeriv=1.8375217,0.,0.,0.,1.8374562,0.,0.,0.,0.1985146, -0.1864349,0.,0.,0.,-1.038539,0.,0.,0.,-0.0661765,-0.8255282,0.3689737 ,0.,0.3689821,-0.3994597,0.,0.,0.,-0.0661728,-0.8255282,-0.3689737,0., -0.3689821,-0.3994598,0.,0.,0.,-0.0661728\Polar=62.7623592,0.,62.76290 17,0.,0.,14.6450303\PG=D03H [O(B1),3C2(Br1)]\NImag=0\\0.22577558,0.,0. 22576999,0.,0.,0.05671553,-0.01944045,0.,0.,0.02649492,0.,-0.13107522, 0.,0.,0.17226086,0.,0.,-0.01890516,0.,0.,0.00630285,-0.10316705,0.0483 3865,0.,-0.00352767,0.01221424,0.,0.13581938,0.04834051,-0.04734826,0. ,0.01734271,-0.02059238,0.,-0.06311850,0.06293640,0.,0.,-0.01890517,0. ,0.,0.00630115,0.,0.,0.00630285,-0.10316704,-0.04833866,0.,-0.00352767 ,-0.01221423,0.,-0.02912473,-0.00256424,0.,0.13581937,-0.04834052,-0.0 4734827,0.,-0.01734270,-0.02059238,0.,0.00256423,0.00500468,0.,0.06311 851,0.06293641,0.,0.,-0.01890517,0.,0.,0.00630115,0.,0.,0.00630115,0., 0.,0.00630285\\0.,0.,0.,0.,0.00000783,0.,0.00000678,-0.00000392,0.,-0. 00000678,-0.00000392,0.\\\@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 0 minutes 36.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Thu May 24 15:37:43 2018.