Entering Gaussian System, Link 0=g03 Input=i0003.gjf Output=i0003.log Initial command: l1.exe .\gxx.inp i0003.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3772. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 19-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ---------------- Hydrogen Bromide ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 0. -1.3982 Br 0. 0. 0.03995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -1.398205 2 35 0 0.000000 0.000000 0.039949 --------------------------------------------------------------------- Stoichiometry BrH Framework group C*V[C*(HBr)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -1.398205 2 35 0 0.000000 0.000000 0.039949 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 245.5458899 245.5458899 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom H1 Shell 1 S 3 bf 1 - 1 0.000000000000 0.000000000000 -2.642223932997 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 -2.642223932997 0.1612777588D+00 0.1000000000D+01 Atom Br2 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.075492112371 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 Atom Br2 Shell 4 S 2 bf 4 - 4 0.000000000000 0.000000000000 0.075492112371 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 Atom Br2 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.075492112371 0.4771000000D+01 0.1000000000D+01 Atom Br2 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.075492112371 0.2077000000D+01 0.1000000000D+01 Atom Br2 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.075492112371 0.4211000000D+00 0.1000000000D+01 Atom Br2 Shell 8 S 1 bf 8 - 8 0.000000000000 0.000000000000 0.075492112371 0.1610000000D+00 0.1000000000D+01 Atom Br2 Shell 9 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.075492112371 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 Atom Br2 Shell 10 P 3 bf 12 - 14 0.000000000000 0.000000000000 0.075492112371 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 Atom Br2 Shell 11 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.075492112371 0.4650000000D+00 0.1000000000D+01 Atom Br2 Shell 12 P 1 bf 18 - 20 0.000000000000 0.000000000000 0.075492112371 0.1427000000D+00 0.1000000000D+01 Atom Br2 Shell 13 D 5 bf 21 - 26 0.000000000000 0.000000000000 0.075492112371 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 Atom Br2 Shell 14 D 1 bf 27 - 32 0.000000000000 0.000000000000 0.075492112371 0.3380000000D+00 0.1000000000D+01 There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 87 primitive gaussians, 32 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 12.8784609634 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 32 RedAO= T NBF= 18 2 6 6 NBsUse= 32 1.00D-06 NBFU= 18 2 6 6 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. 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. Keep R1 integrals in memory in canonical form, NReq= 626917. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2572.30128444 A.U. after 10 cycles Convg = 0.7240D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 32 NOA= 18 NOB= 18 NVA= 14 NVB= 14 **** Warning!!: The largest alpha MO coefficient is 0.19599791D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 570011. There are 9 degrees of freedom in the 1st order CPHF. 6 vectors were produced by pass 0. AX will form 6 AO Fock derivatives at one time. 6 vectors were produced by pass 1. 6 vectors were produced by pass 2. 6 vectors were produced by pass 3. 6 vectors were produced by pass 4. 4 vectors were produced by pass 5. 1 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 4.69D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 14.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -482.91628 -61.87993 -56.40087 -56.39726 -56.39726 Alpha occ. eigenvalues -- -8.59341 -6.54820 -6.53436 -6.53436 -2.66407 Alpha occ. eigenvalues -- -2.65974 -2.65974 -2.64880 -2.64880 -0.78579 Alpha occ. eigenvalues -- -0.44418 -0.30115 -0.30115 Alpha virt. eigenvalues -- -0.00655 0.25271 0.40439 0.43483 0.43483 Alpha virt. eigenvalues -- 0.46912 0.46912 0.49414 0.49414 0.60520 Alpha virt. eigenvalues -- 0.94895 1.55286 8.55801 72.03426 Molecular Orbital Coefficients 1 2 3 4 5 (SG)--O (SG)--O (SG)--O (PI)--O (PI)--O EIGENVALUES -- -482.91628 -61.87993 -56.40087 -56.39726 -56.39726 1 1 H 1S -0.00038 -0.00329 -0.00186 0.00000 0.00000 2 2S 0.00095 0.00841 0.00527 0.00000 0.00000 3 2 Br 1S 0.99473 -0.42181 -0.00034 0.00000 0.00000 4 2S 0.03170 1.16460 0.00173 0.00000 0.00000 5 3S -0.04142 -0.27096 -0.00210 0.00000 0.00000 6 4S -0.04153 -0.39397 -0.00156 0.00000 0.00000 7 5S -0.02393 -0.20982 0.00153 0.00000 0.00000 8 6S -0.01743 -0.15296 -0.01038 0.00000 0.00000 9 7PX 0.00000 0.00000 0.00000 0.00000 0.97714 10 7PY 0.00000 0.00000 0.00000 0.97714 0.00000 11 7PZ -0.00001 -0.00106 0.97707 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.06110 13 8PY 0.00000 0.00000 0.00000 0.06110 0.00000 14 8PZ 0.00004 0.00021 0.06134 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 -0.01769 16 9PY 0.00000 0.00000 0.00000 -0.01769 0.00000 17 9PZ -0.00015 -0.00124 -0.01852 0.00000 0.00000 18 10PX 0.00000 0.00000 0.00000 0.00000 0.00728 19 10PY 0.00000 0.00000 0.00000 0.00728 0.00000 20 10PZ 0.00052 0.00457 0.01025 0.00000 0.00000 21 11XX 0.03946 0.35208 0.00208 0.00000 0.00000 22 11YY 0.03946 0.35208 0.00208 0.00000 0.00000 23 11ZZ 0.03947 0.35226 0.00209 0.00000 0.00000 24 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 25 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 26 11YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 27 12XX 0.00984 0.08618 0.00287 0.00000 0.00000 28 12YY 0.00984 0.08618 0.00287 0.00000 0.00000 29 12ZZ 0.00973 0.08518 0.00213 0.00000 0.00000 30 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 12XZ 0.00000 0.00000 0.00000 0.00000 0.00001 32 12YZ 0.00000 0.00000 0.00000 0.00001 0.00000 6 7 8 9 10 (SG)--O (SG)--O (PI)--O (PI)--O (SG)--O EIGENVALUES -- -8.59341 -6.54820 -6.53436 -6.53436 -2.66407 1 1 H 1S 0.00477 0.00120 0.00000 0.00000 0.00386 2 2S -0.01276 -0.00391 0.00000 0.00000 -0.00604 3 2 Br 1S 0.16796 0.00109 0.00000 0.00000 -0.00058 4 2S -0.93880 -0.00654 0.00000 0.00000 0.00360 5 3S 0.86091 0.00719 0.00000 0.00000 -0.00410 6 4S 1.24520 0.00775 0.00000 0.00000 -0.00585 7 5S 0.30491 -0.00021 0.00000 0.00000 0.00027 8 6S 0.22550 0.00854 0.00000 0.00000 0.00978 9 7PX 0.00000 0.00000 -0.43174 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 -0.43174 0.00000 11 7PZ 0.00279 -0.43157 0.00000 0.00000 -0.00149 12 8PX 0.00000 0.00000 1.05966 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 1.05966 0.00000 14 8PZ -0.00690 1.05901 0.00000 0.00000 0.00395 15 9PX 0.00000 0.00000 0.02620 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.02620 0.00000 17 9PZ 0.00137 0.02804 0.00000 0.00000 -0.00134 18 10PX 0.00000 0.00000 -0.00602 0.00000 0.00000 19 10PY 0.00000 0.00000 0.00000 -0.00602 0.00000 20 10PZ -0.00685 -0.00861 0.00000 0.00000 -0.00362 21 11XX -0.43610 -0.00203 0.00000 0.00000 -0.49583 22 11YY -0.43610 -0.00203 0.00000 0.00000 -0.49583 23 11ZZ -0.43360 -0.00637 0.00000 0.00000 0.99689 24 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 25 11XZ 0.00000 0.00000 -0.00256 0.00000 0.00000 26 11YZ 0.00000 0.00000 0.00000 -0.00256 0.00000 27 12XX -0.12546 -0.00251 0.00000 0.00000 -0.01356 28 12YY -0.12546 -0.00251 0.00000 0.00000 -0.01356 29 12ZZ -0.12369 -0.00219 0.00000 0.00000 0.02167 30 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 12XZ 0.00000 0.00000 -0.00003 0.00000 0.00000 32 12YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 11 12 13 14 15 (PI)--O (PI)--O (DLTA)-- (DLTA)-- (SG)--O EIGENVALUES -- -2.65974 -2.65974 -2.64880 -2.64880 -0.78579 1 1 H 1S 0.00000 0.00000 0.00000 0.00000 -0.13469 2 2S 0.00000 0.00000 0.00000 0.00000 -0.04315 3 2 Br 1S 0.00000 0.00000 0.00000 0.00000 0.05113 4 2S 0.00000 0.00000 0.00000 0.00000 -0.33113 5 3S 0.00000 0.00000 0.00000 0.00000 0.38254 6 4S 0.00000 0.00000 0.00000 0.00000 0.68409 7 5S 0.00000 0.00000 0.00000 0.00000 -0.57614 8 6S 0.00000 0.00000 0.00000 0.00000 -0.33890 9 7PX -0.00121 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 -0.00121 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.01599 12 8PX 0.00319 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00319 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.04876 15 9PX -0.00106 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 -0.00106 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.08657 18 10PX 0.00013 0.00000 0.00000 0.00000 0.00000 19 10PY 0.00000 0.00013 0.00000 0.00000 0.00000 20 10PZ 0.00000 0.00000 0.00000 0.00000 0.03312 21 11XX 0.00000 0.00000 0.00000 0.86234 -0.18191 22 11YY 0.00000 0.00000 0.00000 -0.86234 -0.18191 23 11ZZ 0.00000 0.00000 0.00000 0.00000 -0.15394 24 11XY 0.00000 0.00000 0.99575 0.00000 0.00000 25 11XZ 0.99556 0.00000 0.00000 0.00000 0.00000 26 11YZ 0.00000 0.99556 0.00000 0.00000 0.00000 27 12XX 0.00000 0.00000 0.00000 0.01802 -0.04230 28 12YY 0.00000 0.00000 0.00000 -0.01802 -0.04230 29 12ZZ 0.00000 0.00000 0.00000 0.00000 -0.09904 30 12XY 0.00000 0.00000 0.02081 0.00000 0.00000 31 12XZ 0.02167 0.00000 0.00000 0.00000 0.00000 32 12YZ 0.00000 0.02167 0.00000 0.00000 0.00000 16 17 18 19 20 (SG)--O (PI)--O (PI)--O (SG)--V (SG)--V EIGENVALUES -- -0.44418 -0.30115 -0.30115 -0.00655 0.25271 1 1 H 1S -0.28600 0.00000 0.00000 0.25850 -0.16459 2 2S -0.22919 0.00000 0.00000 1.23425 -0.30716 3 2 Br 1S -0.01648 0.00000 0.00000 0.01487 0.02220 4 2S 0.10725 0.00000 0.00000 -0.10066 -0.18867 5 3S -0.12446 0.00000 0.00000 0.12443 0.30770 6 4S -0.22897 0.00000 0.00000 0.21053 0.28240 7 5S 0.15865 0.00000 0.00000 -0.17879 -2.46071 8 6S 0.29736 0.00000 0.00000 -0.51800 4.79141 9 7PX 0.00000 0.10965 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.10965 0.00000 0.00000 11 7PZ 0.08834 0.00000 0.00000 0.06802 -0.01170 12 8PX 0.00000 -0.33783 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 -0.33783 0.00000 0.00000 14 8PZ -0.27112 0.00000 0.00000 -0.21126 0.03606 15 9PX 0.00000 0.60962 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.60962 0.00000 0.00000 17 9PZ 0.48537 0.00000 0.00000 0.39486 -0.04361 18 10PX 0.00000 0.53462 0.00000 0.00000 0.00000 19 10PY 0.00000 0.00000 0.53462 0.00000 0.00000 20 10PZ 0.28609 0.00000 0.00000 0.85022 -0.28449 21 11XX 0.04052 0.00000 0.00000 -0.02952 -0.18675 22 11YY 0.04052 0.00000 0.00000 -0.02952 -0.18675 23 11ZZ 0.08697 0.00000 0.00000 -0.11087 -0.07768 24 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 25 11XZ 0.00000 0.00655 0.00000 0.00000 0.00000 26 11YZ 0.00000 0.00000 0.00655 0.00000 0.00000 27 12XX 0.02381 0.00000 0.00000 -0.07520 -0.93177 28 12YY 0.02381 0.00000 0.00000 -0.07520 -0.93177 29 12ZZ -0.06949 0.00000 0.00000 0.05543 -1.34282 30 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 12XZ 0.00000 -0.02661 0.00000 0.00000 0.00000 32 12YZ 0.00000 0.00000 -0.02661 0.00000 0.00000 21 22 23 24 25 (SG)--V (PI)--V (PI)--V (DLTA)-- (DLTA)-- EIGENVALUES -- 0.40439 0.43483 0.43483 0.46912 0.46912 1 1 H 1S 0.34485 0.00000 0.00000 0.00000 0.00000 2 2S -0.94542 0.00000 0.00000 0.00000 0.00000 3 2 Br 1S 0.00989 0.00000 0.00000 0.00000 0.00000 4 2S -0.07777 0.00000 0.00000 0.00000 0.00000 5 3S 0.11684 0.00000 0.00000 0.00000 0.00000 6 4S 0.13614 0.00000 0.00000 0.00000 0.00000 7 5S -0.96505 0.00000 0.00000 0.00000 0.00000 8 6S 2.00626 0.00000 0.00000 0.00000 0.00000 9 7PX 0.00000 0.00974 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00974 0.00000 0.00000 11 7PZ -0.07424 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 -0.03098 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 -0.03098 0.00000 0.00000 14 8PZ 0.23893 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.08899 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.08899 0.00000 0.00000 17 9PZ -0.80062 0.00000 0.00000 0.00000 0.00000 18 10PX 0.00000 -0.05470 0.00000 0.00000 0.00000 19 10PY 0.00000 0.00000 -0.05470 0.00000 0.00000 20 10PZ 0.45646 0.00000 0.00000 0.00000 0.00000 21 11XX 0.00435 0.00000 0.00000 -0.18928 0.00000 22 11YY 0.00435 0.00000 0.00000 0.18928 0.00000 23 11ZZ -0.17663 0.00000 0.00000 0.00000 0.00000 24 11XY 0.00000 0.00000 0.00000 0.00000 -0.21856 25 11XZ 0.00000 -0.21895 0.00000 0.00000 0.00000 26 11YZ 0.00000 0.00000 -0.21895 0.00000 0.00000 27 12XX -0.64566 0.00000 0.00000 0.88269 0.00000 28 12YY -0.64566 0.00000 0.00000 -0.88269 0.00000 29 12ZZ 0.24209 0.00000 0.00000 0.00000 0.00000 30 12XY 0.00000 0.00000 0.00000 0.00000 1.01924 31 12XZ 0.00000 1.01734 0.00000 0.00000 0.00000 32 12YZ 0.00000 0.00000 1.01734 0.00000 0.00000 26 27 28 29 30 (PI)--V (PI)--V (SG)--V (SG)--V (SG)--V EIGENVALUES -- 0.49414 0.49414 0.60520 0.94895 1.55286 1 1 H 1S 0.00000 0.00000 0.35759 1.24098 0.40278 2 2S 0.00000 0.00000 -1.94573 -0.44369 -0.61735 3 2 Br 1S 0.00000 0.00000 0.01041 0.01034 -0.06364 4 2S 0.00000 0.00000 -0.07195 -0.05174 0.31253 5 3S 0.00000 0.00000 0.09259 0.02777 -0.12977 6 4S 0.00000 0.00000 0.15237 0.18355 -1.29338 7 5S 0.00000 0.00000 -1.33520 0.26112 -0.30785 8 6S 0.00000 0.00000 2.93615 -1.11000 5.87748 9 7PX 0.00000 0.12506 0.00000 0.00000 0.00000 10 7PY 0.12506 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00000 0.00000 0.10009 0.01403 0.01163 12 8PX 0.00000 -0.40238 0.00000 0.00000 0.00000 13 8PY -0.40238 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.00000 0.00000 -0.32331 -0.04331 -0.03790 15 9PX 0.00000 1.32907 0.00000 0.00000 0.00000 16 9PY 1.32907 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.00000 0.00000 1.13065 -0.00530 0.12164 18 10PX 0.00000 -1.25012 0.00000 0.00000 0.00000 19 10PY -1.25012 0.00000 0.00000 0.00000 0.00000 20 10PZ 0.00000 0.00000 -1.94068 0.38661 -0.28267 21 11XX 0.00000 0.00000 0.00940 -0.08343 0.02889 22 11YY 0.00000 0.00000 0.00940 -0.08343 0.02889 23 11ZZ 0.00000 0.00000 -0.14306 0.14657 0.03308 24 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 25 11XZ 0.00000 0.01250 0.00000 0.00000 0.00000 26 11YZ 0.01250 0.00000 0.00000 0.00000 0.00000 27 12XX 0.00000 0.00000 -0.69703 0.79099 -2.36053 28 12YY 0.00000 0.00000 -0.69703 0.79099 -2.36053 29 12ZZ 0.00000 0.00000 0.21081 -0.52377 -2.39333 30 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 12XZ 0.00000 -0.05590 0.00000 0.00000 0.00000 32 12YZ -0.05590 0.00000 0.00000 0.00000 0.00000 31 32 (SG)--V (SG)--V EIGENVALUES -- 8.55801 72.03426 1 1 H 1S 0.08230 0.09668 2 2S -0.18271 -0.25037 3 2 Br 1S 0.11308 -0.92932 4 2S -1.83225 -3.25330 5 3S 5.57319 9.94915 6 4S -1.93939 19.59979 7 5S 2.39822 8.25062 8 6S 3.01705 4.97082 9 7PX 0.00000 0.00000 10 7PY 0.00000 0.00000 11 7PZ 0.00249 0.00271 12 8PX 0.00000 0.00000 13 8PY 0.00000 0.00000 14 8PZ -0.00821 -0.00940 15 9PX 0.00000 0.00000 16 9PY 0.00000 0.00000 17 9PZ 0.03059 0.03892 18 10PX 0.00000 0.00000 19 10PY 0.00000 0.00000 20 10PZ -0.09716 -0.13768 21 11XX -2.00368 -14.94419 22 11YY -2.00368 -14.94419 23 11ZZ -2.00522 -14.94771 24 11XY 0.00000 0.00000 25 11XZ 0.00000 0.00000 26 11YZ 0.00000 0.00000 27 12XX -1.56429 -2.93995 28 12YY -1.56429 -2.93995 29 12ZZ -1.54840 -2.90916 30 12XY 0.00000 0.00000 31 12XZ 0.00000 0.00000 32 12YZ 0.00000 0.00000 DENSITY MATRIX. 1 2 3 4 5 1 1 H 1S 0.19998 2 2S 0.14247 0.10941 3 2 Br 1S -0.00072 -0.00635 2.39700 4 2S 0.01122 0.02306 -1.27220 4.71970 5 3S -0.02183 -0.00260 0.47862 -2.53037 1.95642 6 4S -0.03882 0.00742 0.74555 -3.76057 2.94151 7 5S 0.06875 -0.03435 0.16768 -0.64714 0.16040 8 6S -0.07549 -0.11572 0.12567 -0.49264 0.13939 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ -0.05949 -0.02827 -0.00108 0.00965 -0.01466 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ 0.17050 0.12098 0.00378 -0.02603 0.03312 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ -0.30081 -0.23041 -0.00585 0.04087 -0.05106 18 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 10PZ -0.17275 -0.13352 -0.01118 0.06308 -0.06032 21 11XX 0.01548 0.02028 -0.38439 1.76703 -1.09020 22 11YY 0.01548 0.02028 -0.38439 1.76703 -1.09020 23 11ZZ -0.00709 -0.02148 -0.38410 1.76497 -1.08845 24 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 25 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12XX -0.00412 -0.00238 -0.10038 0.47000 -0.30177 28 12YY -0.00412 -0.00238 -0.10038 0.47000 -0.30177 29 12ZZ 0.06483 0.04478 -0.10192 0.48212 -0.31863 30 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4S 4.45593 7 5S 0.06575 0.98935 8 6S 0.08376 0.68738 0.55622 9 7PX 0.00000 0.00000 0.00000 2.30647 10 7PY 0.00000 0.00000 0.00000 0.00000 2.30647 11 7PZ -0.02049 0.01492 0.01560 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 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17 18 19 20 16 9PY 0.74528 17 9PZ 0.00000 0.48843 18 10PX 0.00000 0.00000 0.57181 19 10PY 0.65126 0.00000 0.00000 0.57181 20 10PZ 0.00000 0.28257 0.00000 0.00000 0.16641 21 11XX 0.00000 0.00690 0.00000 0.00000 0.02404 22 11YY 0.00000 0.00690 0.00000 0.00000 0.02404 23 11ZZ 0.00000 0.05259 0.00000 0.00000 0.04169 24 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 25 11XZ 0.00000 0.00000 0.00730 0.00000 0.00000 26 11YZ 0.00575 0.00000 0.00000 0.00730 0.00000 27 12XX 0.00000 0.01502 0.00000 0.00000 0.01354 28 12YY 0.00000 0.01502 0.00000 0.00000 0.01354 29 12ZZ 0.00000 -0.08541 0.00000 0.00000 -0.04391 30 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 12XZ 0.00000 0.00000 -0.02845 0.00000 0.00000 32 12YZ -0.03250 0.00000 0.00000 -0.02845 0.00000 21 22 23 24 25 21 11XX 2.67984 22 11YY -0.29469 2.67984 23 11ZZ -0.29612 -0.29612 2.67748 24 11XY 0.00000 0.00000 0.00000 1.98302 25 11XZ 0.00000 0.00000 0.00000 0.00000 1.98236 26 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12XX 0.23276 0.17060 0.16047 0.00000 0.00000 28 12YY 0.17060 0.23276 0.16047 0.00000 0.00000 29 12ZZ 0.17756 0.17756 0.22969 0.00000 0.00000 30 12XY 0.00000 0.00000 0.00000 0.04144 0.00000 31 12XZ 0.00000 0.00000 0.00000 0.00000 0.04281 32 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11YZ 1.98236 27 12XX 0.00000 0.05229 28 12YY 0.00000 0.05099 0.05229 29 12ZZ 0.00000 0.05041 0.05041 0.07553 30 12XY 0.00000 0.00000 0.00000 0.00000 0.00087 31 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 12YZ 0.04281 0.00000 0.00000 0.00000 0.00000 31 32 31 12XZ 0.00236 32 12YZ 0.00000 0.00236 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.19998 2 2S 0.09378 0.10941 3 2 Br 1S 0.00000 -0.00002 2.39700 4 2S 0.00002 0.00058 -0.50294 4.71970 5 3S -0.00014 -0.00017 0.07086 -1.83980 1.95642 6 4S -0.00067 0.00091 0.06049 -1.77726 2.59301 7 5S 0.00891 -0.01229 0.00417 -0.10568 0.06471 8 6S -0.01885 -0.06382 0.00152 -0.04000 0.02953 9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 7PZ 0.00004 0.00007 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 8PZ -0.00347 -0.00563 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 9PZ 0.07759 0.07427 0.00000 0.00000 0.00000 18 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 10PZ 0.07608 0.08292 0.00000 0.00000 0.00000 21 11XX 0.00018 0.00219 -0.00952 0.57430 -0.70213 22 11YY 0.00018 0.00219 -0.00952 0.57430 -0.70213 23 11ZZ -0.00027 -0.00268 -0.00951 0.57364 -0.70101 24 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 25 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12XX -0.00025 -0.00075 0.00000 0.00146 -0.00808 28 12YY -0.00025 -0.00075 0.00000 0.00146 -0.00808 29 12ZZ 0.03129 0.02502 0.00000 0.00150 -0.00853 30 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 4S 4.45593 7 5S 0.04260 0.98935 8 6S 0.03112 0.58164 0.55622 9 7PX 0.00000 0.00000 0.00000 2.30647 10 7PY 0.00000 0.00000 0.00000 0.00000 2.30647 11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PX 0.00000 0.00000 0.00000 -0.31206 0.00000 13 8PY 0.00000 0.00000 0.00000 0.00000 -0.31206 14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PX 0.00000 0.00000 0.00000 0.00217 0.00000 16 9PY 0.00000 0.00000 0.00000 0.00000 0.00217 17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PX 0.00000 0.00000 0.00000 0.00091 0.00000 19 10PY 0.00000 0.00000 0.00000 0.00000 0.00091 20 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 11XX -1.20209 -0.10377 -0.05527 0.00000 0.00000 22 11YY -1.20209 -0.10377 -0.05527 0.00000 0.00000 23 11ZZ -1.19800 -0.11194 -0.04250 0.00000 0.00000 24 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 25 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12XX -0.04202 -0.02897 -0.02887 0.00000 0.00000 28 12YY -0.04202 -0.02897 -0.02887 0.00000 0.00000 29 12ZZ -0.04483 -0.00996 -0.03962 0.00000 0.00000 30 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 7PZ 2.29798 12 8PX 0.00000 2.48152 13 8PY 0.00000 0.00000 2.48152 14 8PZ -0.30275 0.00000 0.00000 2.40242 15 9PX 0.00000 -0.13284 0.00000 0.00000 0.74528 16 9PY 0.00000 0.00000 -0.13284 0.00000 0.00000 17 9PZ 0.00080 0.00000 0.00000 -0.07949 0.00000 18 10PX 0.00000 -0.04238 0.00000 0.00000 0.43097 19 10PY 0.00000 0.00000 -0.04238 0.00000 0.00000 20 10PZ 0.00053 0.00000 0.00000 -0.01991 0.00000 21 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 22 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 25 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 28 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 9PY 0.74528 17 9PZ 0.00000 0.48843 18 10PX 0.00000 0.00000 0.57181 19 10PY 0.43097 0.00000 0.00000 0.57181 20 10PZ 0.00000 0.18699 0.00000 0.00000 0.16641 21 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 22 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 25 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 28 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 31 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 11XX 2.67984 22 11YY -0.09823 2.67984 23 11ZZ -0.09871 -0.09871 2.67748 24 11XY 0.00000 0.00000 0.00000 1.98302 25 11XZ 0.00000 0.00000 0.00000 0.00000 1.98236 26 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12XX 0.04525 0.01106 0.01040 0.00000 0.00000 28 12YY 0.01106 0.04525 0.01040 0.00000 0.00000 29 12ZZ 0.01151 0.01151 0.04465 0.00000 0.00000 30 12XY 0.00000 0.00000 0.00000 0.00806 0.00000 31 12XZ 0.00000 0.00000 0.00000 0.00000 0.00832 32 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11YZ 1.98236 27 12XX 0.00000 0.05229 28 12YY 0.00000 0.01700 0.05229 29 12ZZ 0.00000 0.01680 0.01680 0.07553 30 12XY 0.00000 0.00000 0.00000 0.00000 0.00087 31 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 12YZ 0.00832 0.00000 0.00000 0.00000 0.00000 31 32 31 12XZ 0.00236 32 12YZ 0.00000 0.00236 Gross orbital populations: 1 1 1 H 1S 0.46416 2 2S 0.30522 3 2 Br 1S 2.00253 4 2S 2.18129 5 3S 0.74445 6 4S 1.67509 7 5S 1.18604 8 6S 0.82696 9 7PX 1.99749 10 7PY 1.99749 11 7PZ 1.99667 12 8PX 1.99424 13 8PY 1.99424 14 8PZ 1.99118 15 9PX 1.04559 16 9PY 1.04559 17 9PZ 0.74860 18 10PX 0.96132 19 10PY 0.96132 20 10PZ 0.49302 21 11XX 1.05463 22 11YY 1.05463 23 11ZZ 1.05325 24 11XY 1.99108 25 11XZ 1.99069 26 11YZ 1.99069 27 12XX 0.04531 28 12YY 0.04531 29 12ZZ 0.13166 30 12XY 0.00892 31 12XZ 0.01068 32 12YZ 0.01068 Condensed to atoms (all electrons): 1 2 1 H 0.496959 0.272421 2 Br 0.272421 34.958199 Mulliken atomic charges: 1 1 H 0.230620 2 Br -0.230620 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Br 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.117464 2 Br -0.117464 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Br 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 47.8159 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.0152 Tot= 1.0152 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.6547 YY= -19.6547 ZZ= -15.3463 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4361 YY= -1.4361 ZZ= 2.8723 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4931 XYY= 0.0000 XXY= 0.0000 XXZ= 0.3114 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3114 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.3676 YYYY= -22.3676 ZZZZ= -20.2857 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.4559 XXZZ= -8.0056 YYZZ= -8.0056 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.287846096344D+01 E-N=-6.160882013414D+03 KE= 2.556733836603D+03 Symmetry A1 KE= 1.845404025557D+03 Symmetry A2 KE= 4.281190641708D+01 Symmetry B1 KE= 3.342589523143D+02 Symmetry B2 KE= 3.342589523143D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (SG)--O -482.91628 583.60993 2 (SG)--O -61.87993 119.64390 3 (SG)--O -56.40087 117.13720 4 (PI)--O -56.39726 117.15033 5 (PI)--O -56.39726 117.15033 6 (SG)--O -8.59341 27.62809 7 (SG)--O -6.54820 26.13210 8 (PI)--O -6.53436 26.15241 9 (PI)--O -6.53436 26.15241 10 (SG)--O -2.66407 21.38272 11 (PI)--O -2.65974 21.39872 12 (PI)--O -2.65974 21.39872 13 (DLTA)--O -2.64880 21.40595 14 (DLTA)--O -2.64880 21.40595 15 (SG)--O -0.78579 3.61469 16 (SG)--O -0.44418 2.14743 17 (PI)--O -0.30115 2.42802 18 (PI)--O -0.30115 2.42802 19 (SG)--V -0.00655 1.73415 20 (SG)--V 0.25271 1.45951 21 (SG)--V 0.40439 2.22805 22 (PI)--V 0.43483 2.10523 23 (PI)--V 0.43483 2.10523 24 (DLTA)--V 0.46912 2.08696 25 (DLTA)--V 0.46912 2.08695 26 (PI)--V 0.49414 3.40337 27 (PI)--V 0.49414 3.40337 28 (SG)--V 0.60520 3.09175 29 (SG)--V 0.94895 2.71495 30 (SG)--V 1.55286 6.36430 31 (SG)--V 8.55801 33.14592 32 (SG)--V 72.03426 332.94205 Total kinetic energy from orbitals= 2.556733836603D+03 Exact polarizability: 12.817 0.000 12.817 0.000 0.000 19.264 Approx polarizability: 18.285 0.000 18.285 0.000 0.000 31.575 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 -0.000000147 2 35 0.000000000 0.000000000 0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000147 RMS 0.000000085 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 H 0.000000( 1) 0.000000( 3) 0.000000( 5) 2 Br 0.000000( 2) 0.000000( 4) 0.000000( 6) ------------------------------------------------------------------------ Internal Forces: Max 0.000000147 RMS 0.000000085 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 32 basis functions, 87 primitive gaussians, 32 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 12.8784609634 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 32 RedAO= T NBF= 32 NBsUse= 32 1.00D-06 NBFU= 32 The nuclear repulsion energy is now 12.8784609634 hartrees. Initial guess read from the read-write file: 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. Keep R1 integrals in memory in canonical form, NReq= 626873. SCF Done: E(RB+HF-LYP) = -2572.30130732 A.U. after 7 cycles Convg = 0.2742D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 32 NOA= 18 NOB= 18 NVA= 14 NVB= 14 **** Warning!!: The largest alpha MO coefficient is 0.19599791D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 569864. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.44D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 with in-core refinement. Isotropic polarizability for W= 0.000000 14.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.91629 -61.87994 -56.40088 -56.39727 -56.39727 Alpha occ. eigenvalues -- -8.59342 -6.54820 -6.53437 -6.53436 -2.66408 Alpha occ. eigenvalues -- -2.65974 -2.65974 -2.64881 -2.64881 -0.78579 Alpha occ. eigenvalues -- -0.44419 -0.30115 -0.30115 Alpha virt. eigenvalues -- -0.00655 0.25269 0.40438 0.43483 0.43484 Alpha virt. eigenvalues -- 0.46910 0.46910 0.49415 0.49418 0.60520 Alpha virt. eigenvalues -- 0.94895 1.55285 8.55801 72.03425 Condensed to atoms (all electrons): 1 2 1 H 0.496956 0.272417 2 Br 0.272417 34.958210 Mulliken atomic charges: 1 1 H 0.230627 2 Br -0.230627 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Br 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.117485 2 Br -0.117485 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Br 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 47.8161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0616 Y= 0.0000 Z= -1.0153 Tot= 1.0171 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.6548 YY= -19.6547 ZZ= -15.3463 XY= 0.0000 XZ= 0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4362 YY= -1.4361 ZZ= 2.8723 XY= 0.0000 XZ= 0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0997 YYY= 0.0000 ZZZ= -1.4932 XYY= -0.0332 XXY= 0.0000 XXZ= 0.3114 XZZ= -0.0281 YZZ= 0.0000 YYZ= 0.3114 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.3681 YYYY= -22.3678 ZZZZ= -20.2856 XXXY= 0.0000 XXXZ= -0.0003 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0009 ZZZY= 0.0000 XXYY= -7.4560 XXZZ= -8.0057 YYZZ= -8.0056 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 1.287846096344D+01 E-N=-6.160881823831D+03 KE= 2.556733803456D+03 Exact polarizability: 12.816 0.000 12.816 0.009 0.000 19.263 Approx polarizability: 18.285 0.000 18.285 0.010 0.000 31.575 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000277686 0.000000000 0.000000242 2 35 0.000277686 0.000000000 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277686 RMS 0.000160322 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 32 basis functions, 87 primitive gaussians, 32 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 12.8784609634 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 32 RedAO= T NBF= 32 NBsUse= 32 1.00D-06 NBFU= 32 The nuclear repulsion energy is now 12.8784609634 hartrees. Initial guess read from the read-write file: 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. Keep R1 integrals in memory in canonical form, NReq= 626873. SCF Done: E(RB+HF-LYP) = -2572.30130732 A.U. after 7 cycles Convg = 0.2742D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 32 NOA= 18 NOB= 18 NVA= 14 NVB= 14 **** Warning!!: The largest alpha MO coefficient is 0.19599791D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 569864. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 4.82D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 with in-core refinement. Isotropic polarizability for W= 0.000000 14.97 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.91629 -61.87994 -56.40088 -56.39727 -56.39727 Alpha occ. eigenvalues -- -8.59342 -6.54820 -6.53437 -6.53436 -2.66408 Alpha occ. eigenvalues -- -2.65974 -2.65974 -2.64881 -2.64881 -0.78579 Alpha occ. eigenvalues -- -0.44419 -0.30115 -0.30115 Alpha virt. eigenvalues -- -0.00655 0.25269 0.40438 0.43483 0.43484 Alpha virt. eigenvalues -- 0.46910 0.46910 0.49415 0.49418 0.60520 Alpha virt. eigenvalues -- 0.94895 1.55285 8.55801 72.03425 Condensed to atoms (all electrons): 1 2 1 H 0.496956 0.272417 2 Br 0.272417 34.958210 Mulliken atomic charges: 1 1 H 0.230627 2 Br -0.230627 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Br 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.117485 2 Br -0.117485 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Br 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 47.8161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0616 Z= -1.0153 Tot= 1.0171 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.6547 YY= -19.6548 ZZ= -15.3463 XY= 0.0000 XZ= 0.0000 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4361 YY= -1.4362 ZZ= 2.8723 XY= 0.0000 XZ= 0.0000 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0997 ZZZ= -1.4932 XYY= 0.0000 XXY= -0.0332 XXZ= 0.3114 XZZ= 0.0000 YZZ= -0.0281 YYZ= 0.3114 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.3678 YYYY= -22.3681 ZZZZ= -20.2856 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0003 ZZZX= 0.0000 ZZZY= -0.0009 XXYY= -7.4560 XXZZ= -8.0056 YYZZ= -8.0057 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.287846096344D+01 E-N=-6.160881823831D+03 KE= 2.556733803456D+03 Exact polarizability: 12.816 0.000 12.816 0.000 0.009 19.263 Approx polarizability: 18.285 0.000 18.285 0.000 0.010 31.575 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000277686 0.000000242 2 35 0.000000000 0.000277686 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277686 RMS 0.000160322 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Skip step-back as it is equivalent to step-up. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 32 basis functions, 87 primitive gaussians, 32 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 12.8784609634 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 32 RedAO= T NBF= 32 NBsUse= 32 1.00D-06 NBFU= 32 The nuclear repulsion energy is now 12.8784609634 hartrees. Initial guess read from the read-write file: 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. Keep R1 integrals in memory in canonical form, NReq= 626873. SCF Done: E(RB+HF-LYP) = -2572.30207360 A.U. after 7 cycles Convg = 0.1308D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 32 NOA= 18 NOB= 18 NVA= 14 NVB= 14 **** Warning!!: The largest alpha MO coefficient is 0.19599798D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 569864. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 with in-core refinement. Isotropic polarizability for W= 0.000000 14.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.91562 -61.87929 -56.40020 -56.39664 -56.39664 Alpha occ. eigenvalues -- -8.59278 -6.54748 -6.53378 -6.53378 -2.66338 Alpha occ. eigenvalues -- -2.65908 -2.65908 -2.64826 -2.64825 -0.78507 Alpha occ. eigenvalues -- -0.44336 -0.30077 -0.30077 Alpha virt. eigenvalues -- -0.00457 0.25296 0.40494 0.43508 0.43508 Alpha virt. eigenvalues -- 0.46942 0.46942 0.49430 0.49430 0.60692 Alpha virt. eigenvalues -- 0.95052 1.55308 8.55853 72.03468 Condensed to atoms (all electrons): 1 2 1 H 0.485557 0.273911 2 Br 0.273911 34.966621 Mulliken atomic charges: 1 1 H 0.240532 2 Br -0.240532 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Br 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.127395 2 Br -0.127395 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Br 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 47.7859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.1076 Tot= 1.1076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.6606 YY= -19.6606 ZZ= -15.2940 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4555 YY= -1.4555 ZZ= 2.9111 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7267 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2748 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.2748 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.3844 YYYY= -22.3844 ZZZZ= -20.0103 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.4615 XXZZ= -7.9947 YYZZ= -7.9947 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.287846096344D+01 E-N=-6.160904809407D+03 KE= 2.556732798422D+03 Exact polarizability: 12.825 0.000 12.825 0.000 0.000 19.205 Approx polarizability: 18.302 0.000 18.302 0.000 0.000 31.462 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 -0.000130492 2 35 0.000000000 0.000000000 0.000130492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130492 RMS 0.000075340 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 32 basis functions, 87 primitive gaussians, 32 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 12.8784609634 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 32 RedAO= T NBF= 32 NBsUse= 32 1.00D-06 NBFU= 32 The nuclear repulsion energy is now 12.8784609634 hartrees. Initial guess read from the read-write file: 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. Keep R1 integrals in memory in canonical form, NReq= 626873. SCF Done: E(RB+HF-LYP) = -2572.30056407 A.U. after 7 cycles Convg = 0.1279D-08 -V/T = 2.0061 S**2 = 0.0000 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 32 NOA= 18 NOB= 18 NVA= 14 NVB= 14 **** Warning!!: The largest alpha MO coefficient is 0.19599784D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Store integrals in memory, NReq= 569864. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 22 with in-core refinement. Isotropic polarizability for W= 0.000000 14.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -482.91696 -61.88059 -56.40156 -56.39791 -56.39791 Alpha occ. eigenvalues -- -8.59405 -6.54893 -6.53495 -6.53495 -2.66478 Alpha occ. eigenvalues -- -2.66041 -2.66041 -2.64937 -2.64937 -0.78652 Alpha occ. eigenvalues -- -0.44503 -0.30154 -0.30154 Alpha virt. eigenvalues -- -0.00855 0.25242 0.40383 0.43457 0.43457 Alpha virt. eigenvalues -- 0.46881 0.46881 0.49399 0.49399 0.60352 Alpha virt. eigenvalues -- 0.94739 1.55262 8.55748 72.03382 Condensed to atoms (all electrons): 1 2 1 H 0.508600 0.270770 2 Br 0.270770 34.949860 Mulliken atomic charges: 1 1 H 0.220630 2 Br -0.220630 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Br 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.107494 2 Br -0.107494 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 Br 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 47.8468 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9226 Tot= 0.9226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.6488 YY= -19.6488 ZZ= -15.3996 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4164 YY= -1.4164 ZZ= 2.8328 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2576 XYY= 0.0000 XXY= 0.0000 XXZ= 0.3482 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3482 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.3509 YYYY= -22.3509 ZZZZ= -20.5671 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.4503 XXZZ= -8.0171 YYZZ= -8.0171 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.287846096344D+01 E-N=-6.160858670483D+03 KE= 2.556734811182D+03 Exact polarizability: 12.808 0.000 12.808 0.000 0.000 19.322 Approx polarizability: 18.267 0.000 18.267 0.000 0.000 31.689 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 0.000090731 2 35 0.000000000 0.000000000 -0.000090731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090731 RMS 0.000052383 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 8.9305376017D-12 Isotropic polarizability= 14.97 Bohr**3. 1 2 3 1 0.128165D+02 2 0.000000D+00 0.128165D+02 3 0.000000D+00 0.000000D+00 0.192630D+02 Max difference between analytic and numerical dipole moments: I= 3 Difference= 1.8360315176D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 4 D= 1.0592188340D-04 Max difference in off-diagonal hyperpolarizabilities= 5.6744406667D-05 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.000000D+00 K= 2 block: 1 2 1 0.000000D+00 2 0.000000D+00 0.000000D+00 K= 3 block: 1 2 3 1 0.451437D+01 2 0.000000D+00 0.451437D+01 3 0.000000D+00 0.000000D+00 -0.309568D+02 Full mass-weighted force constant matrix: Low frequencies --- -132.4865 -132.4865 -0.0176 -0.0172 0.0169 2591.2542 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0134591 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -2.5409178 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SG Frequencies -- 2591.2542 Red. masses -- 1.0205 Frc consts -- 4.0373 IR Inten -- 3.3582 Raman Activ -- 114.5001 Depolar (P) -- 0.3553 Depolar (U) -- 0.5243 Atom AN X Y Z 1 1 0.00 0.00 1.00 2 35 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 35 and mass 78.91834 Molecular mass: 79.92616 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 0.00000 7.34991 7.34991 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 11.78433 Rotational constant (GHZ): 245.545890 Zero-point vibrational energy 15499.1 (Joules/Mol) 3.70438 (Kcal/Mol) Vibrational temperatures: 3728.23 (Kelvin) Zero-point correction= 0.005903 (Hartree/Particle) Thermal correction to Energy= 0.008264 Thermal correction to Enthalpy= 0.009208 Thermal correction to Gibbs Free Energy= -0.013341 Sum of electronic and zero-point Energies= -2572.295381 Sum of electronic and thermal Energies= -2572.293021 Sum of electronic and thermal Enthalpies= -2572.292076 Sum of electronic and thermal Free Energies= -2572.314625 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.186 4.969 47.458 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.050 Rotational 0.592 1.987 8.408 Vibrational 3.704 0.001 0.000 Q Log10(Q) Ln(Q) Total Bot 0.136865D+07 6.136291 14.129332 Total V=0 0.710592D+09 8.851620 20.381609 Vib (Bot) 0.192607D-02 -2.715327 -6.252272 Vib (V=0) 0.100000D+01 0.000002 0.000004 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.280859D+08 7.448489 17.150779 Rotational 0.253005D+02 1.403130 3.230826 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 -0.000000147 2 35 0.000000000 0.000000000 0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000147 RMS 0.000000085 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 H 0.000000( 1) 0.000000( 3) 0.000000( 5) 2 Br 0.000000( 2) 0.000000( 4) 0.000000( 6) ------------------------------------------------------------------------ Internal Forces: Max 0.000000147 RMS 0.000000085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 -0.00066 Y1 0.00000 -0.00066 Z1 0.00000 0.00000 0.25286 X2 0.00066 0.00000 0.00000 -0.00066 Y2 0.00000 0.00066 0.00000 0.00000 -0.00066 Z2 0.00000 0.00000 -0.25286 0.00000 0.00000 Z2 Z2 0.25286 Eigenvalues --- 0.33597 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -2.64222 0.00000 0.00000 0.00000 0.00000 -2.64222 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 0.07549 0.00000 0.00000 0.00000 0.00000 0.07549 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-4.268335D-14 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|Br1H1|PCUSER|19-Dec-2010|0||# B3LYP/ 6-31G* POP=FULL GFPRINT FREQ=RAMAN||Hydrogen Bromide||0,1|H,0.,0.,-1.3 982046846|Br,0.,0.,0.0399487053||Version=x86-Win32-G03RevB.04|State=1- SG|HF=-2572.3012844|RMSD=7.240e-009|RMSF=8.483e-008|Dipole=0.,0.,-0.39 94228|DipoleDeriv=0.1469217,0.,0.,0.,0.1469217,0.,0.,0.,0.0585482,-0.1 469217,0.,0.,0.,-0.1469217,0.,0.,0.,-0.0585482|Polar=12.8165108,0.,12. 8165108,0.,0.,19.2629886|PolarDeriv=0.,0.,0.,-2.3717417,0.,0.,0.,0.,0. ,0.,-2.3717417,0.,0.2154777,0.,0.2154777,0.,0.,-11.0531662,0.,0.,0.,2. 3717417,0.,0.,0.,0.,0.,0.,2.3717417,0.,-0.2154777,0.,-0.2154777,0.,0., 11.0531662|HyperPolar=0.,0.,0.,0.,4.5143659,0.,4.5143659,0.,0.,-30.956 7547|PG=C*V [C*(H1Br1)]|NImag=0||-0.00066101,0.,-0.00066101,0.,0.,0.25 286317,0.00066101,0.,0.,-0.00066101,0.,0.00066101,0.,0.,-0.00066101,0. ,0.,-0.25286317,0.,0.,0.25286317||0.,0.,0.00000015,0.,0.,-0.00000015|| |@ EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 19 20:16:30 2010.