Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10047825/Gau-5310.inp" -scrdir="/home/scan-user-1/run/10047825/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 5311. 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 23-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1710031.cx1/rwf ---------------------------------------------------------------------- # opt b3lyp/gen pop=(nbo,full) geom=connectivity integral=grid=ultrafi ne pseudo=read gfinput ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------------------------- BBr3 pseudo-potential optimisation ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. Br 0. 2.02 0. Br -1.74937 -1.01 0. Br 1.74937 -1.01 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.02 estimate D2E/DX2 ! ! R2 R(1,3) 2.02 estimate D2E/DX2 ! ! R3 R(1,4) 2.02 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. 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 2.020000 0.000000 3 35 0 -1.749371 -1.010001 0.000000 4 35 0 1.749371 -1.010001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 2.020000 0.000000 3 Br 2.020000 3.498743 0.000000 4 Br 2.020000 3.498743 3.498742 0.000000 Stoichiometry BBr3 Framework group C3H[O(B),SGH(Br3)] Deg. of freedom 1 Full point group C3H NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 35 0 0.000000 2.020000 0.000000 3 35 0 1.749372 -1.010000 0.000000 4 35 0 -1.749372 -1.010000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0462732 1.0462732 0.5231366 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 5 No pseudopotential on this center. 2 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 3 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2068882250D+04 0.1866274590D-02 0.3106495700D+03 0.1425148170D-01 0.7068303300D+02 0.6955161850D-01 0.1986108030D+02 0.2325729330D+00 0.6299304840D+01 0.4670787120D+00 0.2127026970D+01 0.3634314400D+00 SP 3 1.00 0.000000000000 0.4727971071D+01 -0.1303937974D+00 0.7459757992D-01 0.1190337736D+01 -0.1307889514D+00 0.3078466771D+00 0.3594116829D+00 0.1130944484D+01 0.7434568342D+00 SP 1 1.00 0.000000000000 0.1267512469D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6000000000D+00 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 29 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 28 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 49.7401553586 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 456. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 5.88D-02 NBF= 28 10 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 28 10 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=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 (A') (A') (E') (E') (A') (E') (E') (A") (E') (E') (E") (E") (A') Virtual (A") (A') (E') (E') (A") (E') (E') (E') (E') (A') (A') (E") (E") (A") (E') (E') (A') (E") (E") (A') (E') (E') (A') (E') (E') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1163598. 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) = -64.4290350004 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.7255 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (E') (E') (A') (E') (E') (A") (E') (E') (E") (E") (A') Virtual (A") (A') (E') (E') (A") (E') (E') (E') (E') (A') (A') (E") (E") (A") (E') (E') (A') (E") (E") (A') (E') (E') (A') (E') (E') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.92145 -0.82169 -0.78560 -0.78560 -0.50766 Alpha occ. eigenvalues -- -0.41593 -0.41593 -0.36876 -0.32500 -0.32500 Alpha occ. eigenvalues -- -0.32069 -0.32069 -0.30082 Alpha virt. eigenvalues -- -0.09779 -0.05057 0.04274 0.04274 0.38893 Alpha virt. eigenvalues -- 0.40108 0.40108 0.44561 0.44561 0.44584 Alpha virt. eigenvalues -- 0.47544 0.50610 0.50610 0.52008 0.54996 Alpha virt. eigenvalues -- 0.54996 0.58129 1.17120 1.17120 1.30431 Alpha virt. eigenvalues -- 1.31869 1.31869 18.70538 18.89429 18.89429 Molecular Orbital Coefficients: 1 2 3 4 5 (A')--O (A')--O (E')--O (E')--O (A')--O Eigenvalues -- -6.92145 -0.82169 -0.78560 -0.78560 -0.50766 1 1 B 1S 0.99502 -0.09256 0.00000 0.00000 -0.16435 2 2S 0.03472 0.17165 0.00000 0.00000 0.33202 3 2PX 0.00000 0.00000 0.12205 0.01789 0.00000 4 2PY 0.00000 0.00000 -0.01789 0.12205 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01717 0.08810 0.00000 0.00000 0.29658 7 3PX 0.00000 0.00000 0.00270 0.00040 0.00000 8 3PY 0.00000 0.00000 -0.00040 0.00270 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4D 0 -0.00009 -0.01806 0.00000 0.00000 -0.02167 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 0.00254 -0.01735 0.00000 14 4D-2 0.00000 0.00000 -0.01735 -0.00254 0.00000 15 2 Br 1S -0.00007 0.14530 -0.03296 0.22488 -0.08138 16 2S 0.00197 0.37509 -0.08742 0.59650 -0.26039 17 3PX 0.00000 0.00000 0.00763 0.00112 0.00000 18 3PY 0.00041 -0.05843 0.00807 -0.05504 -0.20646 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PX 0.00000 0.00000 0.00755 0.00111 0.00000 21 4PY -0.00115 -0.02095 0.00351 -0.02398 -0.11544 22 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3 Br 1S -0.00007 0.14530 0.21123 -0.08390 -0.08138 24 2S 0.00197 0.37509 0.56029 -0.22254 -0.26039 25 3PX 0.00035 -0.05060 -0.04335 0.02137 -0.17880 26 3PY -0.00020 0.02921 0.02832 -0.00406 0.10323 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PX -0.00100 -0.01814 -0.01810 0.01130 -0.09997 29 4PY 0.00058 0.01047 0.01370 0.00167 0.05772 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 4 Br 1S -0.00007 0.14530 -0.17827 -0.14098 -0.08138 32 2S 0.00197 0.37509 -0.47287 -0.37396 -0.26039 33 3PX -0.00035 0.05060 -0.03540 -0.03291 0.17880 34 3PY -0.00020 0.02921 -0.02596 -0.01201 0.10323 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PX 0.00100 0.01814 -0.01410 -0.01601 0.09997 37 4PY 0.00058 0.01047 -0.01361 -0.00233 0.05772 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (E')--O (E')--O (A")--O (E')--O (E')--O Eigenvalues -- -0.41593 -0.41593 -0.36876 -0.32500 -0.32500 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 0.33940 -0.03415 0.00000 -0.06447 0.05284 4 2PY -0.03415 -0.33940 0.00000 -0.05284 -0.06447 5 2PZ 0.00000 0.00000 0.23439 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.12959 -0.01304 0.00000 0.04980 -0.04082 8 3PY -0.01304 -0.12959 0.00000 0.04082 0.04980 9 3PZ 0.00000 0.00000 0.17298 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 0.00175 0.01735 0.00000 0.02397 0.02925 14 4D-2 -0.01735 0.00175 0.00000 0.02925 -0.02397 15 2 Br 1S 0.00592 0.05886 0.00000 -0.00060 -0.00074 16 2S 0.02125 0.21118 0.00000 -0.01567 -0.01912 17 3PX 0.15266 -0.01536 0.00000 0.32124 -0.26330 18 3PY 0.03541 0.35194 0.00000 0.12884 0.15719 19 3PZ 0.00000 0.00000 0.27644 0.00000 0.00000 20 4PX 0.11039 -0.01111 0.00000 0.29596 -0.24258 21 4PY 0.02405 0.23906 0.00000 0.11991 0.14630 22 4PZ 0.00000 0.00000 0.22888 0.00000 0.00000 23 3 Br 1S -0.05393 -0.02430 0.00000 -0.00034 0.00089 24 2S -0.19352 -0.08719 0.00000 -0.00872 0.02313 25 3PX -0.24778 -0.19578 0.00000 0.25643 -0.09142 26 3PY 0.21583 -0.04850 0.00000 0.30072 0.22201 27 3PZ 0.00000 0.00000 0.27644 0.00000 0.00000 28 4PX -0.16692 -0.13605 0.00000 0.23683 -0.08577 29 4PY 0.14900 -0.03825 0.00000 0.27672 0.20543 30 4PZ 0.00000 0.00000 0.22888 0.00000 0.00000 31 4 Br 1S 0.04801 -0.03456 0.00000 0.00094 -0.00015 32 2S 0.17227 -0.12399 0.00000 0.02439 -0.00401 33 3PX -0.20381 0.24122 0.00000 0.13998 -0.23349 34 3PY -0.22117 -0.00453 0.00000 0.15865 0.33846 35 3PZ 0.00000 0.00000 0.27644 0.00000 0.00000 36 4PX -0.13647 0.16658 0.00000 0.13060 -0.21539 37 4PY -0.15363 -0.00780 0.00000 0.14711 0.31167 38 4PZ 0.00000 0.00000 0.22888 0.00000 0.00000 11 12 13 14 15 (E")--O (E")--O (A')--O (A")--V (A')--V Eigenvalues -- -0.32069 -0.32069 -0.30082 -0.09779 -0.05057 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 -0.19617 2 2S 0.00000 0.00000 0.00000 0.00000 0.30781 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 0.56361 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 1.34828 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 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0.39822 0.00000 -0.26525 0.00000 31 4 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.06666 32 2S 0.00000 0.00000 0.00000 0.00000 -0.33419 33 3PX 0.00000 0.00000 -0.17079 0.00000 -0.22163 34 3PY 0.00000 0.00000 0.29582 0.00000 -0.12796 35 3PZ -0.27206 -0.37184 0.00000 -0.18230 0.00000 36 4PX 0.00000 0.00000 -0.15710 0.00000 -0.44029 37 4PY 0.00000 0.00000 0.27211 0.00000 -0.25420 38 4PZ -0.25702 -0.35128 0.00000 -0.26525 0.00000 16 17 18 19 20 (E')--V (E')--V (A")--V (E')--V (E')--V Eigenvalues -- 0.04274 0.04274 0.38893 0.40108 0.40108 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 0.04730 0.61630 0.00000 -0.22618 -1.01893 4 2PY 0.61630 -0.04730 0.00000 -1.01893 0.22618 5 2PZ 0.00000 0.00000 -1.03173 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.08519 1.11012 0.00000 0.43532 1.96106 8 3PY 1.11012 -0.08519 0.00000 1.96106 -0.43532 9 3PZ 0.00000 0.00000 1.09246 0.00000 0.00000 10 4D 0 0.00000 0.00000 0.00000 0.00000 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0.57699 27 3PZ 0.00000 0.57741 28 4PX 0.11563 0.00000 0.29056 29 4PY 0.49995 0.00000 0.12962 0.44023 30 4PZ 0.00000 0.52764 0.00000 0.00000 0.48369 31 4 Br 1S 0.00731 0.00000 0.00811 0.00570 0.00000 32 2S 0.04369 0.00000 0.03559 0.03626 0.00000 33 3PX 0.00832 0.00000 0.12538 0.01592 0.00000 34 3PY -0.00270 0.00000 -0.02183 0.01209 0.00000 35 3PZ 0.00000 -0.05944 0.00000 0.00000 -0.07400 36 4PX 0.02183 0.00000 0.12791 0.02736 0.00000 37 4PY 0.01209 0.00000 -0.02736 0.02270 0.00000 38 4PZ 0.00000 -0.07400 0.00000 0.00000 -0.08468 31 32 33 34 35 31 4 Br 1S 0.16579 32 2S 0.45059 1.23523 33 3PX -0.02840 -0.11840 0.47974 34 3PY -0.01640 -0.06836 -0.08421 0.57698 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.57741 36 4PX -0.02576 -0.09337 0.36643 -0.11563 0.00000 37 4PY -0.01487 -0.05391 -0.11563 0.49995 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.52764 36 37 38 36 4PX 0.29056 37 4PY -0.12962 0.44023 38 4PZ 0.00000 0.00000 0.48369 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.05129 2 2S -0.01600 0.28181 3 2PX 0.00000 0.00000 0.27704 4 2PY 0.00000 0.00000 0.00000 0.27704 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.10987 6 3S -0.02940 0.19159 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.04914 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.04914 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.05057 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 -0.00024 0.00000 0.00169 0.00000 16 2S 0.00039 -0.00713 0.00000 0.00159 0.00000 17 3PX 0.00000 0.00000 0.00165 0.00000 0.00000 18 3PY -0.00057 0.02222 0.00000 0.06313 0.00000 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00572 20 4PX 0.00000 0.00000 0.00203 0.00000 0.00000 21 4PY -0.00330 0.03557 0.00000 0.05872 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.00000 0.01583 23 3 Br 1S 0.00000 -0.00024 0.00126 0.00042 0.00000 24 2S 0.00039 -0.00713 0.00119 0.00040 0.00000 25 3PX -0.00043 0.01667 0.03170 0.01607 0.00000 26 3PY -0.00014 0.00556 0.01607 0.00095 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00572 28 4PX -0.00248 0.02668 0.02683 0.01772 0.00000 29 4PY -0.00083 0.00889 0.01772 -0.00151 0.00000 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.01583 31 4 Br 1S 0.00000 -0.00024 0.00126 0.00042 0.00000 32 2S 0.00039 -0.00713 0.00119 0.00040 0.00000 33 3PX -0.00043 0.01667 0.03170 0.01607 0.00000 34 3PY -0.00014 0.00556 0.01607 0.00095 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00572 36 4PX -0.00248 0.02668 0.02683 0.01772 0.00000 37 4PY -0.00083 0.00889 0.01772 -0.00151 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.01583 6 7 8 9 10 6 3S 0.19203 7 3PX 0.00000 0.04223 8 3PY 0.00000 0.00000 0.04223 9 3PZ 0.00000 0.00000 0.00000 0.05984 10 4D 0 0.00000 0.00000 0.00000 0.00000 0.00159 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 -0.00367 0.00000 -0.00480 0.00000 0.00008 16 2S -0.02828 0.00000 -0.02881 0.00000 0.00013 17 3PX 0.00000 0.01437 0.00000 0.00000 0.00000 18 3PY 0.02772 0.00000 0.01899 0.00000 0.00106 19 3PZ 0.00000 0.00000 0.00000 0.01469 0.00000 20 4PX 0.00000 0.02984 0.00000 0.00000 0.00000 21 4PY 0.03739 0.00000 0.01351 0.00000 0.00024 22 4PZ 0.00000 0.00000 0.00000 0.03020 0.00000 23 3 Br 1S -0.00367 -0.00360 -0.00120 0.00000 0.00008 24 2S -0.02828 -0.02160 -0.00720 0.00000 0.00013 25 3PX 0.02079 0.00465 0.01319 0.00000 0.00080 26 3PY 0.00693 0.01319 0.00234 0.00000 0.00027 27 3PZ 0.00000 0.00000 0.00000 0.01469 0.00000 28 4PX 0.02804 0.00155 0.01604 0.00000 0.00018 29 4PY 0.00935 0.01604 0.00972 0.00000 0.00006 30 4PZ 0.00000 0.00000 0.00000 0.03020 0.00000 31 4 Br 1S -0.00367 -0.00360 -0.00120 0.00000 0.00008 32 2S -0.02828 -0.02160 -0.00720 0.00000 0.00013 33 3PX 0.02079 0.00465 0.01319 0.00000 0.00080 34 3PY 0.00693 0.01319 0.00234 0.00000 0.00027 35 3PZ 0.00000 0.00000 0.00000 0.01469 0.00000 36 4PX 0.02804 0.00155 0.01604 0.00000 0.00018 37 4PY 0.00935 0.01604 0.00972 0.00000 0.00006 38 4PZ 0.00000 0.00000 0.00000 0.03020 0.00000 11 12 13 14 15 11 4D+1 0.00133 12 4D-1 0.00000 0.00133 13 4D+2 0.00000 0.00000 0.00408 14 4D-2 0.00000 0.00000 0.00000 0.00408 15 2 Br 1S 0.00000 0.00000 0.00050 0.00000 0.16579 16 2S 0.00000 0.00000 0.00153 0.00000 0.32516 17 3PX 0.00000 0.00000 0.00000 0.00159 0.00000 18 3PY 0.00000 0.00000 0.00494 0.00000 0.00000 19 3PZ 0.00000 0.00146 0.00000 0.00000 0.00000 20 4PX 0.00000 0.00000 0.00000 0.00287 0.00000 21 4PY 0.00000 0.00000 0.00172 0.00000 0.00000 22 4PZ 0.00000 0.00259 0.00000 0.00000 0.00000 23 3 Br 1S 0.00000 0.00000 0.00012 0.00037 0.00000 24 2S 0.00000 0.00000 0.00038 0.00114 0.00000 25 3PX 0.00000 0.00000 0.00008 0.00403 0.00000 26 3PY 0.00000 0.00000 0.00235 0.00008 0.00000 27 3PZ 0.00110 0.00037 0.00000 0.00000 0.00000 28 4PX 0.00000 0.00000 0.00001 0.00200 0.00001 29 4PY 0.00000 0.00000 0.00257 0.00001 -0.00023 30 4PZ 0.00195 0.00065 0.00000 0.00000 0.00000 31 4 Br 1S 0.00000 0.00000 0.00012 0.00037 0.00000 32 2S 0.00000 0.00000 0.00038 0.00114 0.00000 33 3PX 0.00000 0.00000 0.00008 0.00403 0.00000 34 3PY 0.00000 0.00000 0.00235 0.00008 0.00000 35 3PZ 0.00110 0.00037 0.00000 0.00000 0.00000 36 4PX 0.00000 0.00000 0.00001 0.00200 0.00001 37 4PY 0.00000 0.00000 0.00257 0.00001 -0.00023 38 4PZ 0.00195 0.00065 0.00000 0.00000 0.00000 16 17 18 19 20 16 2S 1.23523 17 3PX 0.00000 0.62561 18 3PY 0.00000 0.00000 0.43112 19 3PZ 0.00000 0.00000 0.00000 0.57741 20 4PX 0.00000 0.38513 0.00000 0.00000 0.51507 21 4PY 0.00000 0.00000 0.20366 0.00000 0.00000 22 4PZ 0.00000 0.00000 0.00000 0.35858 0.00000 23 3 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00012 24 2S 0.00012 -0.00023 -0.00017 0.00000 -0.00209 25 3PX 0.00003 -0.00001 -0.00002 0.00000 -0.00034 26 3PY -0.00043 -0.00003 -0.00007 0.00000 -0.00184 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PX 0.00058 -0.00039 -0.00088 0.00000 -0.00122 29 4PY -0.00360 -0.00192 -0.00387 0.00000 -0.00937 30 4PZ 0.00000 0.00000 0.00000 -0.00051 0.00000 31 4 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00012 32 2S 0.00012 -0.00023 -0.00017 0.00000 -0.00209 33 3PX 0.00003 -0.00001 -0.00002 0.00000 -0.00034 34 3PY -0.00043 -0.00003 -0.00007 0.00000 -0.00184 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PX 0.00058 -0.00039 -0.00088 0.00000 -0.00122 37 4PY -0.00360 -0.00192 -0.00387 0.00000 -0.00937 38 4PZ 0.00000 0.00000 0.00000 -0.00051 0.00000 21 22 23 24 25 21 4PY 0.21573 22 4PZ 0.00000 0.48369 23 3 Br 1S -0.00010 0.00000 0.16579 24 2S -0.00093 0.00000 0.32516 1.23523 25 3PX -0.00079 0.00000 0.00000 0.00000 0.47974 26 3PY -0.00408 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 -0.00051 0.00000 0.00000 0.00000 28 4PX -0.00234 0.00000 0.00000 0.00000 0.24903 29 4PY -0.01761 0.00000 0.00000 0.00000 0.00000 30 4PZ 0.00000 -0.00418 0.00000 0.00000 0.00000 31 4 Br 1S -0.00010 0.00000 0.00000 0.00000 0.00000 32 2S -0.00093 0.00000 0.00000 0.00012 -0.00040 33 3PX -0.00079 0.00000 0.00000 -0.00040 -0.00014 34 3PY -0.00408 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 -0.00051 0.00000 0.00000 0.00000 36 4PX -0.00234 0.00000 -0.00022 -0.00302 -0.00713 37 4PY -0.01761 0.00000 0.00000 0.00000 0.00000 38 4PZ 0.00000 -0.00418 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PY 0.57699 27 3PZ 0.00000 0.57741 28 4PX 0.00000 0.00000 0.29056 29 4PY 0.33976 0.00000 0.00000 0.44023 30 4PZ 0.00000 0.35858 0.00000 0.00000 0.48369 31 4 Br 1S 0.00000 0.00000 -0.00022 0.00000 0.00000 32 2S 0.00000 0.00000 -0.00302 0.00000 0.00000 33 3PX 0.00000 0.00000 -0.00713 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00008 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00051 36 4PX 0.00000 0.00000 -0.03166 0.00000 0.00000 37 4PY 0.00008 0.00000 0.00000 0.00112 0.00000 38 4PZ 0.00000 -0.00051 0.00000 0.00000 -0.00418 31 32 33 34 35 31 4 Br 1S 0.16579 32 2S 0.32516 1.23523 33 3PX 0.00000 0.00000 0.47974 34 3PY 0.00000 0.00000 0.00000 0.57698 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.57741 36 4PX 0.00000 0.00000 0.24903 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 0.33976 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.35858 36 37 38 36 4PX 0.29056 37 4PY 0.00000 0.44023 38 4PZ 0.00000 0.00000 0.48369 Gross orbital populations: 1 1 1 B 1S 1.99541 2 2S 0.60866 3 2PX 0.51938 4 2PY 0.51938 5 2PZ 0.22509 6 3S 0.45368 7 3PX 0.15601 8 3PY 0.15601 9 3PZ 0.24511 10 4D 0 0.00614 11 4D+1 0.00741 12 4D-1 0.00741 13 4D+2 0.02380 14 4D-2 0.02380 15 2 Br 1S 0.48407 16 2S 1.49321 17 3PX 1.02318 18 3PY 0.76226 19 3PZ 0.95682 20 4PX 0.90499 21 4PY 0.51153 22 4PZ 0.88151 23 3 Br 1S 0.48407 24 2S 1.49321 25 3PX 0.82749 26 3PY 0.95795 27 3PZ 0.95682 28 4PX 0.60990 29 4PY 0.80662 30 4PZ 0.88151 31 4 Br 1S 0.48407 32 2S 1.49321 33 3PX 0.82749 34 3PY 0.95795 35 3PZ 0.95682 36 4PX 0.60990 37 4PY 0.80662 38 4PZ 0.88151 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.935855 0.337145 0.337145 0.337145 2 Br 0.337145 6.794684 -0.057129 -0.057129 3 Br 0.337145 -0.057129 6.794684 -0.057129 4 Br 0.337145 -0.057129 -0.057129 6.794684 Mulliken charges: 1 1 B 0.052711 2 Br -0.017570 3 Br -0.017570 4 Br -0.017570 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.052711 2 Br -0.017570 3 Br -0.017570 4 Br -0.017570 Electronic spatial extent (au): = 421.0057 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= -51.8997 YY= -51.8997 ZZ= -50.8886 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3370 YY= -0.3370 ZZ= 0.6740 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.9424 ZZZ= 0.0000 XYY= 0.0000 XXY= -4.9424 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -592.5363 YYYY= -592.5363 ZZZZ= -70.6343 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -197.5121 XXZZ= -115.6094 YYZZ= -115.6094 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.974015535856D+01 E-N=-2.336481001654D+02 KE= 3.734013673361D+01 Symmetry A' KE= 3.348466691225D+01 Symmetry A" KE= 3.855469821363D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A')--O -6.921445 10.856262 2 (A')--O -0.821689 0.497966 3 (E')--O -0.785602 0.482013 4 (E')--O -0.785602 0.482013 5 (A')--O -0.507661 0.907199 6 (E')--O -0.415934 0.715905 7 (E')--O -0.415934 0.715905 8 (A")--O -0.368764 0.585736 9 (E')--O -0.325001 0.680051 10 (E')--O -0.325001 0.680051 11 (E")--O -0.320686 0.670999 12 (E")--O -0.320686 0.670999 13 (A')--O -0.300816 0.724970 14 (A")--V -0.097786 0.931504 15 (A')--V -0.050572 1.328002 16 (E')--V 0.042736 1.125099 17 (E')--V 0.042736 1.125099 18 (A")--V 0.388932 1.447549 19 (E')--V 0.401079 1.516417 20 (E')--V 0.401079 1.516417 21 (E')--V 0.445612 1.150738 22 (E')--V 0.445612 1.150738 23 (A')--V 0.445837 1.127493 24 (A')--V 0.475438 1.375927 25 (E")--V 0.506099 1.180799 26 (E")--V 0.506099 1.180799 27 (A")--V 0.520077 1.247236 28 (E')--V 0.549962 1.203263 29 (E')--V 0.549962 1.203263 30 (A')--V 0.581294 1.221570 31 (E")--V 1.171202 2.131246 32 (E")--V 1.171202 2.131246 33 (A')--V 1.304305 2.300433 34 (E')--V 1.318688 2.400178 35 (E')--V 1.318688 2.400178 36 (A')--V 18.705384 4.273845 37 (E')--V 18.894292 4.307952 38 (E')--V 18.894292 4.307952 Total kinetic energy from orbitals= 3.734013673361D+01 ******************************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 pseudo-potential 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) 1.99992 -6.88734 2 B 1 S Val( 2S) 0.97378 -0.32845 3 B 1 S Ryd( 3S) 0.00280 0.64693 4 B 1 px Val( 2p) 0.74438 -0.09288 5 B 1 px Ryd( 3p) 0.01563 0.75382 6 B 1 py Val( 2p) 0.74438 -0.09288 7 B 1 py Ryd( 3p) 0.01563 0.75382 8 B 1 pz Val( 2p) 0.50357 -0.16365 9 B 1 pz Ryd( 3p) 0.00104 0.40106 10 B 1 dxy Ryd( 3d) 0.00361 1.28419 11 B 1 dxz Ryd( 3d) 0.00130 1.17018 12 B 1 dyz Ryd( 3d) 0.00130 1.17018 13 B 1 dx2y2 Ryd( 3d) 0.00361 1.28419 14 B 1 dz2 Ryd( 3d) 0.00140 1.29038 15 Br 2 S Val( 4S) 1.85551 -0.68905 16 Br 2 S Ryd( 5S) 0.00028 18.38618 17 Br 2 px Val( 4p) 1.93830 -0.31008 18 Br 2 px Ryd( 5p) 0.00061 0.57410 19 Br 2 py Val( 4p) 1.36888 -0.28890 20 Br 2 py Ryd( 5p) 0.00137 0.51106 21 Br 2 pz Val( 4p) 1.83054 -0.31284 22 Br 2 pz Ryd( 5p) 0.00039 0.50548 23 Br 3 S Val( 4S) 1.85551 -0.68905 24 Br 3 S Ryd( 5S) 0.00028 18.38618 25 Br 3 px Val( 4p) 1.51124 -0.29419 26 Br 3 px Ryd( 5p) 0.00118 0.52682 27 Br 3 py Val( 4p) 1.79595 -0.30478 28 Br 3 py Ryd( 5p) 0.00080 0.55834 29 Br 3 pz Val( 4p) 1.83054 -0.31284 30 Br 3 pz Ryd( 5p) 0.00039 0.50548 31 Br 4 S Val( 4S) 1.85551 -0.68905 32 Br 4 S Ryd( 5S) 0.00028 18.38618 33 Br 4 px Val( 4p) 1.51124 -0.29419 34 Br 4 px Ryd( 5p) 0.00118 0.52682 35 Br 4 py Val( 4p) 1.79595 -0.30478 36 Br 4 py Ryd( 5p) 0.00080 0.55834 37 Br 4 pz Val( 4p) 1.83054 -0.31284 38 Br 4 pz Ryd( 5p) 0.00039 0.50548 [ 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 -0.01231 1.99992 2.96611 0.04629 5.01231 Br 2 0.00410 28.00000 6.99324 0.00266 34.99590 Br 3 0.00410 28.00000 6.99324 0.00266 34.99590 Br 4 0.00410 28.00000 6.99324 0.00266 34.99590 ======================================================================= * Total * 0.00000 85.99992 23.94583 0.05426 110.00000 Natural Population -------------------------------------------------------- Effective Core 84.00000 Core 1.99992 ( 99.9958% of 2) Valence 23.94583 ( 99.7743% of 24) Natural Minimal Basis 109.94574 ( 99.9507% of 110) Natural Rydberg Basis 0.05426 ( 0.0493% of 110) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.97)2p( 1.99)3p( 0.03)3d( 0.01) Br 2 [core]4S( 1.86)4p( 5.14) Br 3 [core]4S( 1.86)4p( 5.14) Br 4 [core]4S( 1.86)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) 1.90 109.40150 0.59850 1 4 0 8 2 1 0.24 2(2) 1.90 109.40150 0.59850 1 4 0 8 2 1 0.24 3(1) 1.80 109.23246 0.76754 1 3 0 9 0 1 0.24 4(2) 1.80 109.23246 0.76754 1 3 0 9 0 1 0.24 5(1) 1.70 109.23246 0.76754 1 3 0 9 0 1 0.24 6(2) 1.70 109.23246 0.76754 1 3 0 9 0 1 0.24 7(1) 1.60 109.23246 0.76754 1 3 0 9 0 1 0.24 8(2) 1.60 109.23246 0.76754 1 3 0 9 0 1 0.24 9(1) 1.50 109.23246 0.76754 1 3 0 9 0 1 0.24 10(2) 1.50 109.23246 0.76754 1 3 0 9 0 1 0.24 11(1) 1.90 109.40150 0.59850 1 4 0 8 2 1 0.24 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Effective Core 84.00000 Core 1.99992 ( 99.996% of 2) Valence Lewis 23.40159 ( 97.507% of 24) ================== ============================ Total Lewis 109.40150 ( 99.456% of 110) ----------------------------------------------------- Valence non-Lewis 0.55003 ( 0.500% of 110) Rydberg non-Lewis 0.04847 ( 0.044% of 110) ================== ============================ Total non-Lewis 0.59850 ( 0.544% of 110) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99976) BD ( 1) B 1 -Br 2 ( 10.15%) 0.3185* B 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9971 -0.0453 0.0000 0.0000 0.0619 0.0000 0.0000 ( 89.85%) 0.9479*Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0083 2. (1.99051) BD ( 2) B 1 -Br 2 ( 39.07%) 0.6250* B 1 s( 33.29%)p 2.00( 66.47%)d 0.01( 0.25%) 0.0000 -0.5769 0.0023 0.0000 0.0000 -0.8145 -0.0350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0446 0.0218 ( 60.93%) 0.7806*Br 2 s( 17.35%)p 4.76( 82.65%) -0.4164 -0.0109 0.0000 0.0000 0.9086 0.0310 0.0000 0.0000 3. (1.99051) BD ( 1) B 1 -Br 3 ( 39.07%) 0.6250* B 1 s( 33.29%)p 2.00( 66.47%)d 0.01( 0.25%) 0.0000 0.5769 -0.0023 0.7054 0.0303 -0.4073 -0.0175 0.0000 0.0000 -0.0386 0.0000 0.0000 0.0223 -0.0218 ( 60.93%) 0.7806*Br 3 s( 17.35%)p 4.76( 82.65%) 0.4164 0.0109 -0.7869 -0.0268 0.4543 0.0155 0.0000 0.0000 4. (1.99051) BD ( 1) B 1 -Br 4 ( 39.07%) 0.6250* B 1 s( 33.29%)p 2.00( 66.47%)d 0.01( 0.25%) 0.0000 0.5769 -0.0023 -0.7054 -0.0303 -0.4073 -0.0175 0.0000 0.0000 0.0386 0.0000 0.0000 0.0223 -0.0218 ( 60.93%) 0.7806*Br 4 s( 17.35%)p 4.76( 82.65%) 0.4164 0.0109 0.7869 0.0268 0.4543 0.0155 0.0000 0.0000 5. (1.99992) 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. (1.98450) LP ( 1)Br 2 s( 82.66%)p 0.21( 17.34%) 0.9092 -0.0026 0.0000 0.0000 0.4164 0.0042 0.0000 0.0000 7. (1.93846) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 -0.0090 0.0000 0.0000 0.0000 0.0000 8. (1.98450) LP ( 1)Br 3 s( 82.66%)p 0.21( 17.34%) 0.9092 -0.0026 0.3606 0.0036 -0.2082 -0.0021 0.0000 0.0000 9. (1.93846) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 -0.0045 0.8660 -0.0078 0.0000 0.0000 10. (1.83072) LP ( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0098 11. (1.98450) LP ( 1)Br 4 s( 82.66%)p 0.21( 17.34%) 0.9092 -0.0026 -0.3606 -0.0036 -0.2082 -0.0021 0.0000 0.0000 12. (1.93846) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.0045 0.8660 -0.0078 0.0000 0.0000 13. (1.83072) LP ( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0098 14. (0.01697) RY*( 1) B 1 s( 0.00%)p 1.00( 93.54%)d 0.07( 6.46%) 0.0000 0.0000 0.0000 -0.0554 0.9656 0.0000 0.0000 0.0000 0.0000 -0.2543 0.0000 0.0000 0.0000 0.0000 15. (0.01697) RY*( 2) B 1 s( 0.00%)p 1.00( 93.54%)d 0.07( 6.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0554 0.9656 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2543 0.0000 16. (0.00323) RY*( 3) B 1 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0618 0.0028 0.0000 0.0000 0.9981 0.0000 0.0000 17. (0.00281) RY*( 4) B 1 s( 99.98%)p 0.00( 0.00%)d 0.00( 0.02%) 0.0000 0.0034 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0143 18. (0.00179) RY*( 5) B 1 s( 0.00%)p 1.00( 6.76%)d13.79( 93.24%) 0.0000 0.0000 0.0000 0.0419 0.2567 0.0000 0.0000 0.0000 0.0000 0.9656 0.0000 0.0000 0.0000 0.0000 19. (0.00179) RY*( 6) B 1 s( 0.00%)p 1.00( 6.76%)d13.79( 93.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0419 0.2567 0.0000 0.0000 0.0000 0.0000 0.0000 0.9656 0.0000 20. (0.00130) 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( 0.16%)p 0.00( 0.00%)d99.99( 99.84%) 23. (0.00051) RY*( 1)Br 2 s( 30.94%)p 2.23( 69.06%) -0.0088 0.5561 0.0000 0.0000 0.0310 -0.8305 0.0000 0.0000 24. (0.00046) RY*( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0090 1.0000 0.0000 0.0000 0.0000 0.0000 25. (0.00022) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0083 1.0000 26. (0.00002) RY*( 4)Br 2 s( 69.06%)p 0.45( 30.94%) 27. (0.00051) RY*( 1)Br 3 s( 30.94%)p 2.23( 69.06%) -0.0088 0.5561 0.0268 -0.7192 -0.0155 0.4152 0.0000 0.0000 28. (0.00046) RY*( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0045 0.5000 0.0078 0.8660 0.0000 0.0000 29. (0.00021) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0098 1.0000 30. (0.00002) RY*( 4)Br 3 s( 69.06%)p 0.45( 30.94%) 31. (0.00051) RY*( 1)Br 4 s( 30.94%)p 2.23( 69.06%) -0.0088 0.5561 -0.0268 0.7192 -0.0155 0.4152 0.0000 0.0000 32. (0.00046) RY*( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0045 -0.5000 0.0078 0.8660 0.0000 0.0000 33. (0.00021) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0098 1.0000 34. (0.00002) RY*( 4)Br 4 s( 69.06%)p 0.45( 30.94%) 35. (0.33363) BD*( 1) B 1 -Br 2 ( 89.85%) 0.9479* B 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9971 -0.0453 0.0000 0.0000 0.0619 0.0000 0.0000 ( 10.15%) -0.3185*Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0083 36. (0.07213) BD*( 2) B 1 -Br 2 ( 60.93%) 0.7806* B 1 s( 33.29%)p 2.00( 66.47%)d 0.01( 0.25%) 0.0000 -0.5769 0.0023 0.0000 0.0000 -0.8145 -0.0350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0446 0.0218 ( 39.07%) -0.6250*Br 2 s( 17.35%)p 4.76( 82.65%) -0.4164 -0.0109 0.0000 0.0000 0.9086 0.0310 0.0000 0.0000 37. (0.07213) BD*( 1) B 1 -Br 3 ( 60.93%) 0.7806* B 1 s( 33.29%)p 2.00( 66.47%)d 0.01( 0.25%) 0.0000 0.5769 -0.0023 0.7054 0.0303 -0.4073 -0.0175 0.0000 0.0000 -0.0386 0.0000 0.0000 0.0223 -0.0218 ( 39.07%) -0.6250*Br 3 s( 17.35%)p 4.76( 82.65%) 0.4164 0.0109 -0.7869 -0.0268 0.4543 0.0155 0.0000 0.0000 38. (0.07213) BD*( 1) B 1 -Br 4 ( 60.93%) 0.7806* B 1 s( 33.29%)p 2.00( 66.47%)d 0.01( 0.25%) 0.0000 0.5769 -0.0023 -0.7054 -0.0303 -0.4073 -0.0175 0.0000 0.0000 0.0386 0.0000 0.0000 0.0223 -0.0218 ( 39.07%) -0.6250*Br 4 s( 17.35%)p 4.76( 82.65%) 0.4164 0.0109 0.7869 0.0268 0.4543 0.0155 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 60.0 -- -- -- -- 10. LP ( 3)Br 3 -- -- 0.0 0.0 -- -- -- -- 12. LP ( 2)Br 4 -- -- 90.0 120.0 -- -- -- -- 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 2. BD ( 2) B 1 -Br 2 / 37. BD*( 1) B 1 -Br 3 0.91 0.68 0.023 2. BD ( 2) B 1 -Br 2 / 38. BD*( 1) B 1 -Br 4 0.91 0.68 0.023 3. BD ( 1) B 1 -Br 3 / 36. BD*( 2) B 1 -Br 2 0.91 0.68 0.023 3. BD ( 1) B 1 -Br 3 / 38. BD*( 1) B 1 -Br 4 0.91 0.68 0.023 4. BD ( 1) B 1 -Br 4 / 36. BD*( 2) B 1 -Br 2 0.91 0.68 0.023 4. BD ( 1) B 1 -Br 4 / 37. BD*( 1) B 1 -Br 3 0.91 0.68 0.023 6. LP ( 1)Br 2 / 15. RY*( 2) B 1 7.55 1.43 0.093 6. LP ( 1)Br 2 / 17. RY*( 4) B 1 0.73 1.30 0.028 6. LP ( 1)Br 2 / 23. RY*( 1)Br 2 1.65 5.84 0.088 6. LP ( 1)Br 2 / 26. RY*( 4)Br 2 1.69 14.35 0.140 6. LP ( 1)Br 2 / 37. BD*( 1) B 1 -Br 3 0.82 0.75 0.022 6. LP ( 1)Br 2 / 38. BD*( 1) B 1 -Br 4 0.82 0.75 0.022 7. LP ( 2)Br 2 / 14. RY*( 1) B 1 3.22 1.09 0.054 7. LP ( 2)Br 2 / 27. RY*( 1)Br 3 0.91 5.50 0.064 7. LP ( 2)Br 2 / 30. RY*( 4)Br 3 0.78 14.01 0.095 7. LP ( 2)Br 2 / 31. RY*( 1)Br 4 0.91 5.50 0.064 7. LP ( 2)Br 2 / 34. RY*( 4)Br 4 0.78 14.01 0.095 7. LP ( 2)Br 2 / 37. BD*( 1) B 1 -Br 3 8.48 0.41 0.052 7. LP ( 2)Br 2 / 38. BD*( 1) B 1 -Br 4 8.48 0.41 0.052 8. LP ( 1)Br 3 / 14. RY*( 1) B 1 5.66 1.43 0.080 8. LP ( 1)Br 3 / 15. RY*( 2) B 1 1.89 1.43 0.046 8. LP ( 1)Br 3 / 17. RY*( 4) B 1 0.73 1.30 0.028 8. LP ( 1)Br 3 / 27. RY*( 1)Br 3 1.65 5.84 0.088 8. LP ( 1)Br 3 / 30. RY*( 4)Br 3 1.69 14.35 0.140 8. LP ( 1)Br 3 / 36. BD*( 2) B 1 -Br 2 0.82 0.75 0.022 8. LP ( 1)Br 3 / 38. BD*( 1) B 1 -Br 4 0.82 0.75 0.022 9. LP ( 2)Br 3 / 14. RY*( 1) B 1 0.80 1.09 0.027 9. LP ( 2)Br 3 / 15. RY*( 2) B 1 2.41 1.09 0.046 9. LP ( 2)Br 3 / 23. RY*( 1)Br 2 0.91 5.50 0.064 9. LP ( 2)Br 3 / 26. RY*( 4)Br 2 0.78 14.01 0.095 9. LP ( 2)Br 3 / 31. RY*( 1)Br 4 0.91 5.50 0.064 9. LP ( 2)Br 3 / 34. RY*( 4)Br 4 0.78 14.01 0.095 9. LP ( 2)Br 3 / 36. BD*( 2) B 1 -Br 2 8.48 0.41 0.052 9. LP ( 2)Br 3 / 38. BD*( 1) B 1 -Br 4 8.48 0.41 0.052 10. LP ( 3)Br 3 / 20. RY*( 7) B 1 0.56 1.48 0.027 10. LP ( 3)Br 3 / 35. BD*( 1) B 1 -Br 2 27.73 0.18 0.066 11. LP ( 1)Br 4 / 14. RY*( 1) B 1 5.66 1.43 0.080 11. LP ( 1)Br 4 / 15. RY*( 2) B 1 1.89 1.43 0.046 11. LP ( 1)Br 4 / 17. RY*( 4) B 1 0.73 1.30 0.028 11. LP ( 1)Br 4 / 31. RY*( 1)Br 4 1.65 5.84 0.088 11. LP ( 1)Br 4 / 34. RY*( 4)Br 4 1.69 14.35 0.140 11. LP ( 1)Br 4 / 36. BD*( 2) B 1 -Br 2 0.82 0.75 0.022 11. LP ( 1)Br 4 / 37. BD*( 1) B 1 -Br 3 0.82 0.75 0.022 12. LP ( 2)Br 4 / 14. RY*( 1) B 1 0.80 1.09 0.027 12. LP ( 2)Br 4 / 15. RY*( 2) B 1 2.41 1.09 0.046 12. LP ( 2)Br 4 / 23. RY*( 1)Br 2 0.91 5.50 0.064 12. LP ( 2)Br 4 / 26. RY*( 4)Br 2 0.78 14.01 0.095 12. LP ( 2)Br 4 / 27. RY*( 1)Br 3 0.91 5.50 0.064 12. LP ( 2)Br 4 / 30. RY*( 4)Br 3 0.78 14.01 0.095 12. LP ( 2)Br 4 / 36. BD*( 2) B 1 -Br 2 8.48 0.41 0.052 12. LP ( 2)Br 4 / 37. BD*( 1) B 1 -Br 3 8.48 0.41 0.052 13. LP ( 3)Br 4 / 20. RY*( 7) B 1 0.56 1.48 0.027 13. LP ( 3)Br 4 / 35. BD*( 1) B 1 -Br 2 27.73 0.18 0.066 35. BD*( 1) B 1 -Br 2 / 16. RY*( 3) B 1 1.22 1.30 0.087 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (BBr3) 1. BD ( 1) B 1 -Br 2 1.99976 -0.33984 35(g) 2. BD ( 2) B 1 -Br 2 1.99051 -0.58642 37(g),38(g) 3. BD ( 1) B 1 -Br 3 1.99051 -0.58642 36(g),38(g) 4. BD ( 1) B 1 -Br 4 1.99051 -0.58642 36(g),37(g) 5. CR ( 1) B 1 1.99992 -6.88731 6. LP ( 1)Br 2 1.98450 -0.65101 15(v),26(g),23(g),37(v) 38(v),17(v) 7. LP ( 2)Br 2 1.93846 -0.31005 37(v),38(v),14(v),27(r) 31(r),30(r),34(r) 8. LP ( 1)Br 3 1.98450 -0.65101 14(v),15(v),30(g),27(g) 36(v),38(v),17(v) 9. LP ( 2)Br 3 1.93846 -0.31005 36(v),38(v),15(v),23(r) 31(r),14(v),26(r),34(r) 10. LP ( 3)Br 3 1.83072 -0.31303 35(v),20(v) 11. LP ( 1)Br 4 1.98450 -0.65101 14(v),15(v),34(g),31(g) 36(v),37(v),17(v) 12. LP ( 2)Br 4 1.93846 -0.31005 36(v),37(v),15(v),23(r) 27(r),14(v),26(r),30(r) 13. LP ( 3)Br 4 1.83072 -0.31303 35(v),20(v) 14. RY*( 1) B 1 0.01697 0.78143 15. RY*( 2) B 1 0.01697 0.78143 16. RY*( 3) B 1 0.00323 1.16507 17. RY*( 4) B 1 0.00281 0.64493 18. RY*( 5) B 1 0.00179 1.26584 19. RY*( 6) B 1 0.00179 1.26584 20. RY*( 7) B 1 0.00130 1.17018 21. RY*( 8) B 1 0.00000 0.40012 22. RY*( 9) B 1 0.00001 1.29210 23. RY*( 1)Br 2 0.00051 5.18578 24. RY*( 2)Br 2 0.00046 0.57407 25. RY*( 3)Br 2 0.00022 0.50565 26. RY*( 4)Br 2 0.00002 13.69811 27. RY*( 1)Br 3 0.00051 5.18578 28. RY*( 2)Br 3 0.00046 0.57407 29. RY*( 3)Br 3 0.00021 0.50567 30. RY*( 4)Br 3 0.00002 13.69811 31. RY*( 1)Br 4 0.00051 5.18578 32. RY*( 2)Br 4 0.00046 0.57407 33. RY*( 3)Br 4 0.00021 0.50567 34. RY*( 4)Br 4 0.00002 13.69811 35. BD*( 1) B 1 -Br 2 0.33363 -0.13077 16(g) 36. BD*( 2) B 1 -Br 2 0.07213 0.09535 37. BD*( 1) B 1 -Br 3 0.07213 0.09535 38. BD*( 1) B 1 -Br 4 0.07213 0.09535 ------------------------------- Total Lewis 109.40150 ( 99.4559%) Valence non-Lewis 0.55003 ( 0.5000%) Rydberg non-Lewis 0.04847 ( 0.0441%) ------------------------------- Total unit 1 110.00000 (100.0000%) Charge unit 1 0.00000 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 456. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** 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 -0.000000330 -0.028361883 0.000000000 3 35 0.024562276 0.014180655 0.000000000 4 35 -0.024561946 0.014181227 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.028361883 RMS 0.014180941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028361883 RMS 0.018567211 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13451 R2 0.00000 0.13451 R3 0.00000 0.00000 0.13451 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.13451 0.13451 0.13451 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-1.60300157D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.919 Iteration 1 RMS(Cart)= 0.11338934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.59D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81725 -0.02836 0.00000 -0.17321 -0.17321 3.64404 R2 3.81725 -0.02836 0.00000 -0.17321 -0.17321 3.64404 R3 3.81725 -0.02836 0.00000 -0.17321 -0.17321 3.64404 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.028362 0.000450 NO RMS Force 0.018567 0.000300 NO Maximum Displacement 0.173205 0.001800 NO RMS Displacement 0.113389 0.001200 NO Predicted change in Energy=-8.684230D-03 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 1.928344 0.000000 3 35 0 -1.669995 -0.964173 0.000000 4 35 0 1.669995 -0.964173 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Br 1.928344 0.000000 3 Br 1.928344 3.339990 0.000000 4 Br 1.928344 3.339990 3.339990 0.000000 Stoichiometry BBr3 Framework group D3H[O(B),3C2(Br)] Deg. of freedom 1 Full point group D3H NOp 12 Omega: Change in point group or standard orientation. Old FWG=C03H [O(B1),SGH(Br3)] New FWG=D03H [O(B1),3C2(Br1)] 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 1.928344 0.000000 3 35 0 1.669995 -0.964172 0.000000 4 35 0 -1.669995 -0.964172 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1480978 1.1480978 0.5740489 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 52.1043559784 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= 6.02D-02 NBF= 17 3 11 7 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 17 3 11 7 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -64.4364132148 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.7149 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** 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 0.002294797 0.000000000 3 35 -0.001987353 -0.001147399 0.000000000 4 35 0.001987353 -0.001147399 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002294797 RMS 0.001147399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002294797 RMS 0.001502298 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.38D-03 DEPred=-8.68D-03 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 8.50D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14867 R2 0.01416 0.14867 R3 0.01416 0.01416 0.14867 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.13451 0.13451 0.17700 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.06129. Iteration 1 RMS(Cart)= 0.00694937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.36D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64404 0.00229 0.01062 0.00000 0.01062 3.65466 R2 3.64404 0.00229 0.01062 0.00000 0.01062 3.65466 R3 3.64404 0.00229 0.01062 0.00000 0.01062 3.65466 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002295 0.000450 NO RMS Force 0.001502 0.000300 NO Maximum Displacement 0.010615 0.001800 NO RMS Displacement 0.006949 0.001200 NO Predicted change in Energy=-4.316278D-05 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 1.933961 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): 1.1414379 1.1414379 0.5707190 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 51.9530134426 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 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -64.4364494686 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.7156 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** 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 -0.000007687 0.000000000 3 35 0.000006657 0.000003844 0.000000000 4 35 -0.000006657 0.000003844 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007687 RMS 0.000003844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007687 RMS 0.000005032 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.63D-05 DEPred=-4.32D-05 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 8.4853D-01 5.5159D-02 Trust test= 8.40D-01 RLast= 1.84D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16198 R2 0.02746 0.16198 R3 0.02746 0.02746 0.16198 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.13451 0.13451 0.21690 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00338. Iteration 1 RMS(Cart)= 0.00002351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.56D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65466 -0.00001 -0.00004 0.00000 -0.00004 3.65462 R2 3.65466 -0.00001 -0.00004 0.00000 -0.00004 3.65462 R3 3.65466 -0.00001 -0.00004 0.00000 -0.00004 3.65462 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000036 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-4.085774D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.934 -DE/DX = 0.0 ! ! R2 R(1,3) 1.934 -DE/DX = 0.0 ! ! R3 R(1,4) 1.934 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.933961 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): 1.1414379 1.1414379 0.5707190 ********************************************************************** 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 0.00122 0.14422 0.00000 4 2PY 0.00000 0.00000 0.14422 -0.00122 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 -0.00003 -0.00297 0.00000 8 3PY 0.00000 0.00000 -0.00297 0.00003 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 0.00017 0.00000 14 4D-2 0.00000 0.00000 -0.00017 -0.01979 0.00000 15 2 Br 1S -0.00013 0.14149 0.22550 -0.00190 -0.08656 16 2S 0.00203 0.36239 0.59732 -0.00504 -0.27755 17 3PX 0.00000 0.00000 0.00009 0.01089 0.00000 18 3PY 0.00063 -0.06625 -0.06191 0.00052 -0.21301 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 4PX 0.00000 0.00000 0.00008 0.00990 0.00000 21 4PY -0.00111 -0.02298 -0.02679 0.00023 -0.11879 22 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3 Br 1S -0.00013 0.14149 -0.11110 0.19624 -0.08656 24 2S 0.00203 0.36239 -0.29430 0.51982 -0.27755 25 3PX 0.00055 -0.05737 0.03116 -0.04398 -0.18447 26 3PY -0.00032 0.03312 -0.00705 0.03159 0.10650 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4PX -0.00096 -0.01990 0.01574 -0.01775 -0.10288 29 4PY 0.00056 0.01149 0.00086 0.01588 0.05940 30 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 4 Br 1S -0.00013 0.14149 -0.11440 -0.19434 -0.08656 32 2S 0.00203 0.36239 -0.30303 -0.51478 -0.27755 33 3PX -0.00055 0.05737 -0.03189 -0.04345 0.18447 34 3PY -0.00032 0.03312 -0.00758 -0.03146 0.10650 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PX 0.00096 0.01990 -0.01604 -0.01748 0.10288 37 4PY 0.00056 0.01149 0.00059 -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 0.00214 0.34873 0.00000 -0.00842 -0.09991 4 2PY 0.34873 -0.00214 0.00000 -0.09991 0.00842 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 0.00075 0.12208 0.00000 0.00640 0.07598 8 3PY 0.12208 -0.00075 0.00000 0.07598 -0.00640 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 -0.01423 0.00009 0.00000 0.04197 -0.00354 14 4D-2 -0.00009 -0.01423 0.00000 0.00354 0.04197 15 2 Br 1S -0.06521 0.00040 0.00000 -0.00143 0.00012 16 2S -0.23554 0.00145 0.00000 -0.03292 0.00277 17 3PX 0.00101 0.16466 0.00000 0.03445 0.40872 18 3PY -0.34593 0.00213 0.00000 0.21674 -0.01827 19 3PZ 0.00000 0.00000 0.27207 0.00000 0.00000 20 4PX 0.00071 0.11541 0.00000 0.03144 0.37306 21 4PY -0.23010 0.00141 0.00000 0.19981 -0.01684 22 4PZ 0.00000 0.00000 0.21560 0.00000 0.00000 23 3 Br 1S 0.03226 -0.05668 0.00000 0.00061 -0.00130 24 2S 0.11652 -0.20471 0.00000 0.01406 -0.02989 25 3PX 0.21975 -0.21965 0.00000 0.10544 0.25773 26 3PY 0.03837 0.22086 0.00000 0.36773 0.05272 27 3PZ 0.00000 0.00000 0.27207 0.00000 0.00000 28 4PX 0.14873 -0.14464 0.00000 0.09552 0.23680 29 4PY 0.02995 0.14943 0.00000 0.33607 0.04723 30 4PZ 0.00000 0.00000 0.21560 0.00000 0.00000 31 4 Br 1S 0.03295 0.05627 0.00000 0.00082 0.00118 32 2S 0.11903 0.20326 0.00000 0.01886 0.02712 33 3PX -0.22243 -0.21693 0.00000 -0.06081 0.27174 34 3PY 0.03565 -0.22132 0.00000 0.35372 -0.11353 35 3PZ 0.00000 0.00000 0.27207 0.00000 0.00000 36 4PX -0.15049 -0.14281 0.00000 -0.05453 0.24944 37 4PY 0.02811 -0.14979 0.00000 0.32343 -0.10282 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 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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 0.00839 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 -0.076106 -0.076106 3 Br 0.360652 -0.076106 6.790171 -0.076106 4 Br 0.360652 -0.076106 -0.076106 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 Electronic spatial extent (au): = 394.7556 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= -549.2420 YYYY= -549.2420 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= 5.195301344264D+01 E-N=-2.382192886703D+02 KE= 3.755901661204D+01 Symmetry A1 KE= 2.838736726877D+01 Symmetry A2 KE= 1.350847763147D+00 Symmetry B1 KE= 5.300606254273D+00 Symmetry B2 KE= 2.520195325855D+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 -0.009841 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 1.148140 29 (E')--V 0.523414 1.148140 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 2.344013 34 (E')--V 1.358953 2.464230 35 (E')--V 1.358953 2.464230 36 (A1')--V 18.829857 4.274307 37 (E')--V 19.132534 4.329153 38 (E')--V 19.132534 4.329153 Total kinetic energy from orbitals= 3.755901661204D+01 ******************************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 pseudo-potential 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) 0.56572 -0.16381 9 B 1 pz Ryd( 3p) 0.00135 0.40781 10 B 1 dxy Ryd( 3d) 0.00403 1.31250 11 B 1 dxz Ryd( 3d) 0.00169 1.16253 12 B 1 dyz Ryd( 3d) 0.00169 1.16253 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 60.0 -- -- -- -- 10. LP ( 3)Br 3 -- -- 0.0 0.0 -- -- -- -- 12. LP ( 2)Br 4 -- -- 90.0 120.0 -- -- -- -- 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 12.55625 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 12.55625 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 12.55625 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 1\1\GINC-CX1-132-1-11\FOpt\RB3LYP\Gen\B1Br3\SCAN-USER-1\23-May-2018\0\ \# opt b3lyp/gen pop=(nbo,full) geom=connectivity integral=grid=ultraf ine pseudo=read gfinput\\BBr3 pseudo-potential optimisation\\0,1\B,0., -0.0000004391,0.\Br,0.,1.9339612122,0.\Br,-1.6748599199,-0.9669812647, 0.\Br,1.6748599199,-0.9669812647,0.\\Version=ES64L-G09RevD.01\State=1- A1'\HF=-64.4364495\RMSD=3.363e-09\RMSF=3.844e-06\Dipole=0.,0.,0.\Quadr upole=-0.306428,-0.306428,0.6128561,0.,0.,0.\PG=D03H [O(B1),3C2(Br1)]\ \@ If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 0 hours 0 minutes 44.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Wed May 23 16:47:50 2018.