Entering Link 1 = C:\G09W\l1.exe PID= 2756. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 08-Feb-2011 ****************************************** %chk=F:\new mini project\BrF3\brf3_optcorrect.chk ---------------------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput pseudo=cards pop=(full,nbo) ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br 0. 0.31547 0. F 1.85892 0.12916 0. F -1.8589 0.12912 0. F -0.00001 -1.48509 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.315466 0.000000 2 9 0 1.858915 0.129159 0.000000 3 9 0 -1.858901 0.129123 0.000000 4 9 0 -0.000014 -1.485093 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Br 0.000000 2 F 1.868228 0.000000 3 F 1.868218 3.717816 0.000000 4 F 1.800559 2.461996 2.461941 0.000000 Stoichiometry BrF3 Framework group CS[SG(BrF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.315466 0.000000 2 9 0 1.858915 0.129159 0.000000 3 9 0 -1.858901 0.129123 0.000000 4 9 0 -0.000014 -1.485093 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0333376 3.8490567 2.7818606 General basis read from cards: (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 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 **** 2 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 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 2 9 No pseudopotential on this center. 3 9 No pseudopotential on this center. 4 9 No pseudopotential on this center. ====================================================================================================== There are 36 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 50 basis functions, 96 primitive gaussians, 53 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 100.5547270560 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 836 LenC2= 134 LenP2D= 634. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 50 RedAO= T NBF= 36 14 NBsUse= 50 1.00D-06 NBFU= 36 14 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.38D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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 ints in memory in canonical form, NReq=1955987. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -312.450467464 A.U. after 15 cycles Convg = 0.8719D-08 -V/T = 2.0328 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 50 NOA= 17 NOB= 17 NVA= 33 NVB= 33 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 836 LenC2= 134 LenP2D= 634. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1845553. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=5. 12 vectors produced by pass 0 Test12= 3.74D-15 6.67D-09 XBig12= 7.23D+01 6.51D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.74D-15 6.67D-09 XBig12= 1.53D+01 1.38D+00. 12 vectors produced by pass 2 Test12= 3.74D-15 6.67D-09 XBig12= 1.87D-01 1.42D-01. 12 vectors produced by pass 3 Test12= 3.74D-15 6.67D-09 XBig12= 4.26D-03 2.04D-02. 12 vectors produced by pass 4 Test12= 3.74D-15 6.67D-09 XBig12= 6.29D-06 6.64D-04. 10 vectors produced by pass 5 Test12= 3.74D-15 6.67D-09 XBig12= 3.15D-09 1.33D-05. 4 vectors produced by pass 6 Test12= 3.74D-15 6.67D-09 XBig12= 2.80D-12 4.79D-07. 1 vectors produced by pass 7 Test12= 3.74D-15 6.67D-09 XBig12= 1.62D-15 1.32D-08. Inverted reduced A of dimension 75 with in-core refinement. Isotropic polarizability for W= 0.000000 21.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.74371 -24.67519 -24.67512 -1.23199 -1.14928 Alpha occ. eigenvalues -- -1.14873 -0.85267 -0.55428 -0.54963 -0.49990 Alpha occ. eigenvalues -- -0.44734 -0.41788 -0.39667 -0.39017 -0.37924 Alpha occ. eigenvalues -- -0.36684 -0.32693 Alpha virt. eigenvalues -- -0.16107 -0.07626 0.39680 0.42832 0.43417 Alpha virt. eigenvalues -- 0.98302 1.14913 1.14965 1.17672 1.23061 Alpha virt. eigenvalues -- 1.24004 1.25574 1.27656 1.36152 1.38019 Alpha virt. eigenvalues -- 1.50076 1.72931 1.75300 1.78284 1.78989 Alpha virt. eigenvalues -- 1.79332 1.81086 1.82143 1.83857 1.84696 Alpha virt. eigenvalues -- 1.85025 1.85453 1.85490 1.90389 1.93115 Alpha virt. eigenvalues -- 1.96448 2.07458 18.20674 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.74371 -24.67519 -24.67512 -1.23199 -1.14928 1 1 Br 1S 0.00005 0.00000 0.00007 0.07466 0.05430 2 2S 0.00135 0.00000 0.00119 0.17021 0.13214 3 3PX 0.00000 -0.00006 0.00000 0.00000 -0.00015 4 3PY -0.00036 0.00000 -0.00004 -0.07148 0.01836 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PX 0.00000 -0.00383 0.00001 0.00000 -0.00002 7 4PY -0.00149 0.00000 -0.00030 -0.00479 -0.00407 8 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 2 F 1S -0.00007 -0.70227 0.70473 -0.04819 -0.15035 10 2S 0.00001 -0.01862 0.01786 0.10239 0.31696 11 2PX 0.00002 0.00067 -0.00048 -0.02272 -0.03653 12 2PY 0.00004 -0.00012 0.00003 -0.00129 0.00563 13 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 3S -0.00016 0.00733 -0.00520 0.10459 0.35789 15 3PX 0.00011 -0.00150 0.00053 -0.01183 -0.03756 16 3PY -0.00001 0.00028 0.00001 -0.00182 0.00711 17 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 4D 0 -0.00001 -0.00009 0.00005 -0.00280 -0.00691 19 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 4D+2 -0.00011 0.00015 -0.00009 0.00387 0.01118 22 4D-2 0.00001 -0.00007 0.00000 0.00050 -0.00269 23 3 F 1S -0.00007 0.70476 0.70225 -0.04820 -0.15085 24 2S 0.00001 0.01868 0.01779 0.10241 0.31802 25 2PX -0.00002 0.00068 0.00048 0.02272 0.03665 26 2PY 0.00004 0.00012 0.00003 -0.00129 0.00564 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S -0.00016 -0.00735 -0.00518 0.10460 0.35909 29 3PX -0.00011 -0.00150 -0.00053 0.01183 0.03768 30 3PY -0.00001 -0.00028 0.00001 -0.00182 0.00713 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4D 0 -0.00001 0.00009 0.00005 -0.00280 -0.00693 33 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 4D+2 -0.00011 -0.00015 -0.00009 0.00388 0.01121 36 4D-2 -0.00001 -0.00007 0.00001 -0.00050 0.00270 37 4 F 1S 0.99490 0.00000 0.00011 -0.20879 0.09391 38 2S 0.02564 0.00000 0.00001 0.44395 -0.19908 39 2PX 0.00000 0.00001 0.00000 0.00000 -0.00001 40 2PY 0.00092 0.00000 -0.00002 0.07029 -0.00892 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00841 0.00000 -0.00021 0.48578 -0.23803 43 3PX 0.00000 0.00026 0.00000 0.00000 -0.00001 44 3PY -0.00135 0.00000 -0.00012 0.06115 -0.02477 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4D 0 0.00012 0.00000 -0.00003 -0.01142 0.00349 47 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 48 4D-1 0.00000 0.00000 0.00000 0.00000 0.00000 49 4D+2 0.00022 0.00000 0.00013 -0.01940 0.00801 50 4D-2 0.00000 0.00010 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -1.14873 -0.85267 -0.55428 -0.54963 -0.49990 1 1 Br 1S 0.00008 0.26351 -0.05272 -0.00001 0.00000 2 2S 0.00020 0.70695 -0.17091 -0.00002 0.00000 3 3PX 0.09657 0.00000 -0.00005 0.40391 0.00000 4 3PY 0.00003 -0.00265 -0.40004 -0.00005 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.39669 6 4PX 0.01127 0.00000 -0.00002 0.15593 0.00000 7 4PY -0.00001 -0.00028 -0.19164 -0.00003 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00000 0.29519 9 2 F 1S -0.16474 0.06520 -0.00465 0.04543 0.00000 10 2S 0.34779 -0.13801 0.01377 -0.10795 0.00000 11 2PX -0.04047 -0.07610 0.01978 -0.30593 0.00000 12 2PY 0.00464 0.00823 -0.09684 0.02230 0.00000 13 2PZ 0.00000 0.00000 0.00000 0.00000 0.15895 14 3S 0.39504 -0.20316 0.01022 -0.14311 0.00000 15 3PX -0.03958 -0.02277 0.01768 -0.21285 0.00000 16 3PY 0.00450 0.00459 -0.06468 0.00949 0.00000 17 3PZ 0.00000 0.00000 0.00000 0.00000 0.10661 18 4D 0 -0.00650 -0.00183 0.00160 -0.00943 0.00000 19 4D+1 0.00000 0.00000 0.00000 0.00000 -0.00996 20 4D-1 0.00000 0.00000 0.00000 0.00000 0.00013 21 4D+2 0.01011 0.00384 -0.00091 0.01488 0.00000 22 4D-2 -0.00151 -0.00156 0.00856 -0.00155 0.00000 23 3 F 1S 0.16428 0.06520 -0.00463 -0.04543 0.00000 24 2S -0.34682 -0.13801 0.01374 0.10796 0.00000 25 2PX -0.04036 0.07610 -0.01970 -0.30595 0.00000 26 2PY -0.00462 0.00823 -0.09684 -0.02233 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.15895 28 3S -0.39395 -0.20316 0.01018 0.14312 0.00000 29 3PX -0.03946 0.02277 -0.01763 -0.21286 0.00000 30 3PY -0.00448 0.00459 -0.06468 -0.00951 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.10662 32 4D 0 0.00647 -0.00183 0.00160 0.00943 0.00000 33 4D+1 0.00000 0.00000 0.00000 0.00000 0.00996 34 4D-1 0.00000 0.00000 0.00000 0.00000 0.00013 35 4D+2 -0.01008 0.00384 -0.00090 -0.01488 0.00000 36 4D-2 -0.00150 0.00156 -0.00856 -0.00155 0.00000 37 4 F 1S 0.00014 0.06520 0.04697 0.00001 0.00000 38 2S -0.00029 -0.14138 -0.11547 -0.00001 0.00000 39 2PX 0.00808 0.00000 -0.00002 0.18227 0.00000 40 2PY -0.00001 0.10788 0.45026 0.00005 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.40253 42 3S -0.00035 -0.20687 -0.14571 -0.00002 0.00000 43 3PX 0.00820 0.00000 -0.00001 0.12648 0.00000 44 3PY -0.00004 0.04411 0.31767 0.00004 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.27811 46 4D 0 0.00001 -0.00357 -0.01487 0.00000 0.00000 47 4D+1 0.00000 0.00000 0.00000 0.00000 0.00000 48 4D-1 0.00000 0.00000 0.00000 0.00000 0.02218 49 4D+2 0.00001 -0.00781 -0.02422 0.00000 0.00000 50 4D-2 0.00250 0.00000 0.00000 0.01449 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.44734 -0.41788 -0.39667 -0.39017 -0.37924 1 1 Br 1S 0.00000 0.00000 0.01731 0.00000 0.00000 2 2S 0.00000 0.00000 0.05417 0.00000 0.00000 3 3PX -0.09622 0.00000 0.00000 0.00000 0.02730 4 3PY 0.00000 0.00000 0.06878 0.00000 0.00000 5 3PZ 0.00000 -0.21759 0.00000 0.00001 0.00000 6 4PX -0.01989 0.00000 0.00000 0.00000 -0.06733 7 4PY 0.00000 0.00000 0.16081 0.00000 0.00000 8 4PZ 0.00000 -0.16763 0.00000 0.00001 0.00000 9 2 F 1S -0.00519 0.00000 -0.00540 0.00000 -0.00141 10 2S 0.00979 0.00000 0.01849 0.00000 -0.00152 11 2PX 0.10875 0.00000 0.27463 0.00000 -0.10262 12 2PY -0.18393 0.00000 0.32581 0.00000 -0.42283 13 2PZ 0.00000 -0.27032 0.00000 0.46562 0.00000 14 3S 0.02110 0.00000 0.00372 0.00000 0.02556 15 3PX 0.07391 0.00000 0.21516 0.00000 -0.08856 16 3PY -0.15230 0.00000 0.22730 0.00000 -0.30764 17 3PZ 0.00000 -0.18994 0.00000 0.34794 0.00000 18 4D 0 0.00188 0.00000 0.00649 0.00000 -0.00118 19 4D+1 0.00000 0.01073 0.00000 -0.01670 0.00000 20 4D-1 0.00000 -0.00264 0.00000 0.00204 0.00000 21 4D+2 -0.00559 0.00000 -0.01517 0.00000 0.00804 22 4D-2 0.01287 0.00000 -0.00787 0.00000 0.01258 23 3 F 1S 0.00519 0.00000 -0.00540 0.00000 0.00141 24 2S 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4D+2 0.00000 0.00000 0.00000 0.00000 0.00000 50 4D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4D 0 0.00081 47 4D+1 0.00000 0.00002 48 4D-1 0.00000 0.00000 0.00146 49 4D+2 0.00000 0.00000 0.00000 0.00292 50 4D-2 0.00000 0.00000 0.00000 0.00000 0.00161 Gross orbital populations: 1 1 1 Br 1S 0.49844 2 2S 1.46828 3 3PX 0.61367 4 3PY 0.63273 5 3PZ 1.22567 6 4PX 0.17408 7 4PY 0.29835 8 4PZ 0.78254 9 2 F 1S 1.99723 10 2S 0.93344 11 2PX 0.89547 12 2PY 1.15194 13 2PZ 1.20494 14 3S 1.06450 15 3PX 0.65192 16 3PY 0.77191 17 3PZ 0.78925 18 4D 0 0.00153 19 4D+1 0.00213 20 4D-1 0.00005 21 4D+2 0.00474 22 4D-2 0.00228 23 3 F 1S 1.99723 24 2S 0.93344 25 2PX 0.89547 26 2PY 1.15194 27 2PZ 1.20493 28 3S 1.06450 29 3PX 0.65192 30 3PY 0.77191 31 3PZ 0.78925 32 4D 0 0.00153 33 4D+1 0.00213 34 4D-1 0.00005 35 4D+2 0.00474 36 4D-2 0.00228 37 4 F 1S 1.99728 38 2S 0.94681 39 2PX 1.20629 40 2PY 0.80283 41 2PZ 1.22776 42 3S 1.05552 43 3PX 0.76177 44 3PY 0.58104 45 3PZ 0.76815 46 4D 0 0.00229 47 4D+1 0.00005 48 4D-1 0.00309 49 4D+2 0.00768 50 4D-2 0.00304 Condensed to atoms (all electrons): 1 2 3 4 1 Br 5.639961 0.006013 0.006009 0.041769 2 F 0.006013 9.482672 0.000405 -0.017771 3 F 0.006009 0.000405 9.482680 -0.017773 4 F 0.041769 -0.017771 -0.017773 9.357381 Mulliken atomic charges: 1 1 Br 1.306248 2 F -0.471320 3 F -0.471322 4 F -0.363606 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br 1.306248 2 F -0.471320 3 F -0.471322 4 F -0.363606 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Br 1.477563 2 F -0.591214 3 F -0.591212 4 F -0.295138 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Br 1.477563 2 F -0.591214 3 F -0.591212 4 F -0.295138 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 365.0287 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.8775 Z= 0.0000 Tot= 1.8775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7613 YY= -27.4212 ZZ= -27.9065 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0650 YY= 3.2751 ZZ= 2.7899 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 8.2418 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.6866 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.3720 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -251.1703 YYYY= -89.7653 ZZZZ= -25.0829 XXXY= -0.0015 XXXZ= 0.0000 YYYX= -0.0012 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -52.8950 XXZZ= -41.7444 YYZZ= -19.7340 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0004 N-N= 1.005547270560D+02 E-N=-9.432379312250D+02 KE= 3.025199378269D+02 Symmetry A' KE= 2.816607179814D+02 Symmetry A" KE= 2.085921984546D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.743714 37.163063 2 O -24.675191 37.160083 3 O -24.675117 37.164896 4 O -1.231989 3.353101 5 O -1.149280 3.745161 6 O -1.148731 3.732544 7 O -0.852665 1.500136 8 O -0.554282 2.110552 9 O -0.549630 2.223112 10 O -0.499900 1.822635 11 O -0.447336 3.085537 12 O -0.417879 2.955556 13 O -0.396670 3.118513 14 O -0.390170 3.164373 15 O -0.379237 3.328637 16 O -0.366842 3.145025 17 O -0.326933 2.487046 18 V -0.161069 2.478046 19 V -0.076262 2.721964 20 V 0.396802 1.291461 21 V 0.428320 1.183797 22 V 0.434173 1.294662 23 V 0.983019 4.576070 24 V 1.149133 4.623135 25 V 1.149654 4.674168 26 V 1.176716 4.609376 27 V 1.230613 4.802624 28 V 1.240042 4.650786 29 V 1.255742 4.633344 30 V 1.276555 4.607490 31 V 1.361517 4.505454 32 V 1.380194 5.076100 33 V 1.500764 5.066423 34 V 1.729308 2.843774 35 V 1.752996 2.811657 36 V 1.782844 2.832358 37 V 1.789892 2.851546 38 V 1.793325 2.791735 39 V 1.810862 2.806530 40 V 1.821430 4.013371 41 V 1.838567 2.851980 42 V 1.846956 3.539493 43 V 1.850252 2.845998 44 V 1.854532 2.808153 45 V 1.854897 2.817279 46 V 1.903886 3.071970 47 V 1.931149 3.229104 48 V 1.964479 3.544858 49 V 2.074582 3.995203 50 V 18.206738 4.243950 Total kinetic energy from orbitals= 3.025199378269D+02 Exact polarizability: 38.490 0.000 20.862 0.000 0.000 6.001 Approx polarizability: 86.443 0.001 35.799 0.000 0.000 7.138 ******************************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: Title Card Required Storage needed: 7754 in NPA, 10180 in NBO ( 33554377 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Br 1 S Val( 4S) 1.91257 -0.83844 2 Br 1 S Ryd( 5S) 0.00051 17.99412 3 Br 1 px Val( 4p) 0.79195 -0.31644 4 Br 1 px Ryd( 5p) 0.00445 0.52754 5 Br 1 py Val( 4p) 0.91579 -0.36024 6 Br 1 py Ryd( 5p) 0.00537 0.44806 7 Br 1 pz Val( 4p) 1.99773 -0.41675 8 Br 1 pz Ryd( 5p) 0.00196 0.42858 9 F 2 S Cor( 1S) 1.99999 -24.50776 10 F 2 S Val( 2S) 1.96764 -1.25788 11 F 2 S Ryd( 3S) 0.00094 1.59565 12 F 2 px Val( 2p) 1.58488 -0.38553 13 F 2 px Ryd( 3p) 0.00094 1.31930 14 F 2 py Val( 2p) 1.93567 -0.38380 15 F 2 py Ryd( 3p) 0.00028 1.22343 16 F 2 pz Val( 2p) 1.99884 -0.38531 17 F 2 pz Ryd( 3p) 0.00011 1.19670 18 F 2 dxy Ryd( 3d) 0.00123 1.82286 19 F 2 dxz Ryd( 3d) 0.00106 1.81520 20 F 2 dyz Ryd( 3d) 0.00002 1.85104 21 F 2 dx2y2 Ryd( 3d) 0.00211 1.88444 22 F 2 dz2 Ryd( 3d) 0.00069 1.86485 23 F 3 S Cor( 1S) 1.99999 -24.50776 24 F 3 S Val( 2S) 1.96764 -1.25788 25 F 3 S Ryd( 3S) 0.00094 1.59565 26 F 3 px Val( 2p) 1.58488 -0.38553 27 F 3 px Ryd( 3p) 0.00094 1.31930 28 F 3 py Val( 2p) 1.93568 -0.38380 29 F 3 py Ryd( 3p) 0.00028 1.22344 30 F 3 pz Val( 2p) 1.99884 -0.38531 31 F 3 pz Ryd( 3p) 0.00011 1.19670 32 F 3 dxy Ryd( 3d) 0.00123 1.82286 33 F 3 dxz Ryd( 3d) 0.00106 1.81520 34 F 3 dyz Ryd( 3d) 0.00002 1.85104 35 F 3 dx2y2 Ryd( 3d) 0.00211 1.88444 36 F 3 dz2 Ryd( 3d) 0.00069 1.86485 37 F 4 S Cor( 1S) 1.99998 -24.56158 38 F 4 S Val( 2S) 1.96229 -1.32723 39 F 4 S Ryd( 3S) 0.00101 1.52342 40 F 4 px Val( 2p) 1.97199 -0.43959 41 F 4 px Ryd( 3p) 0.00076 1.20389 42 F 4 py Val( 2p) 1.43829 -0.44082 43 F 4 py Ryd( 3p) 0.00081 1.27785 44 F 4 pz Val( 2p) 1.99868 -0.44227 45 F 4 pz Ryd( 3p) 0.00006 1.15161 46 F 4 dxy Ryd( 3d) 0.00169 1.76898 47 F 4 dxz Ryd( 3d) 0.00001 1.80619 48 F 4 dyz Ryd( 3d) 0.00151 1.75482 49 F 4 dx2y2 Ryd( 3d) 0.00296 1.85487 50 F 4 dz2 Ryd( 3d) 0.00082 1.82410 [ 28 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Br 1 1.36967 28.00000 5.61804 0.01229 33.63033 F 2 -0.49440 1.99999 7.48704 0.00738 9.49440 F 3 -0.49440 1.99999 7.48704 0.00738 9.49440 F 4 -0.38086 1.99998 7.37124 0.00964 9.38086 ======================================================================= * Total * 0.00000 33.99995 27.96336 0.03669 62.00000 Natural Population -------------------------------------------------------- Effective Core 28.00000 Core 5.99995 ( 99.9992% of 6) Valence 27.96336 ( 99.8691% of 28) Natural Minimal Basis 61.96331 ( 99.9408% of 62) Natural Rydberg Basis 0.03669 ( 0.0592% of 62) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Br 1 [core]4S( 1.91)4p( 3.71)5p( 0.01) F 2 [core]2S( 1.97)2p( 5.52)3d( 0.01) F 3 [core]2S( 1.97)2p( 5.52)3d( 0.01) F 4 [core]2S( 1.96)2p( 5.41)3d( 0.01) 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 61.34771 0.65229 3 3 0 11 3 3 0.13 2(2) 1.90 61.34771 0.65229 3 3 0 11 3 3 0.13 3(1) 1.80 61.34771 0.65229 3 3 0 11 0 3 0.13 4(2) 1.80 61.34771 0.65229 3 3 0 11 0 3 0.13 5(1) 1.70 61.34771 0.65229 3 3 0 11 0 3 0.13 6(2) 1.70 61.34771 0.65229 3 3 0 11 0 3 0.13 7(1) 1.60 61.34771 0.65229 3 3 0 11 0 3 0.13 8(2) 1.60 61.34771 0.65229 3 3 0 11 0 3 0.13 9(1) 1.50 60.95497 1.04503 3 1 0 13 0 2 0.61 10(2) 1.50 60.95497 1.04503 3 1 0 13 0 2 0.61 11(1) 1.90 61.34771 0.65229 3 3 0 11 3 3 0.13 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Effective Core 28.00000 Core 5.99995 ( 99.999% of 6) Valence Lewis 27.34776 ( 97.671% of 28) ================== ============================ Total Lewis 61.34771 ( 98.948% of 62) ----------------------------------------------------- Valence non-Lewis 0.64274 ( 1.037% of 62) Rydberg non-Lewis 0.00955 ( 0.015% of 62) ================== ============================ Total non-Lewis 0.65229 ( 1.052% of 62) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.82353) BD ( 1)Br 1 - F 2 ( 16.74%) 0.4092*Br 1 s( 2.94%)p33.03( 97.06%) -0.1020 -0.1378 -0.7056 -0.0458 0.3441 -0.5935 0.0000 0.0000 ( 83.26%) 0.9125* F 2 s( 6.83%)p13.62( 93.00%)d 0.03( 0.18%) 0.0000 -0.2612 0.0064 0.9643 0.0084 -0.0079 -0.0040 0.0000 0.0000 0.0046 0.0000 0.0000 -0.0362 0.0207 2. (1.82353) BD ( 1)Br 1 - F 3 ( 16.74%) 0.4092*Br 1 s( 2.94%)p33.03( 97.06%) 0.1020 0.1378 -0.7056 -0.0458 -0.3441 0.5935 0.0000 0.0000 ( 83.26%) 0.9125* F 3 s( 6.83%)p13.62( 93.00%)d 0.03( 0.18%) 0.0000 0.2612 -0.0064 0.9643 0.0084 0.0080 0.0040 0.0000 0.0000 0.0046 0.0000 0.0000 0.0362 -0.0207 3. (1.86036) BD ( 1)Br 1 - F 4 ( 27.02%) 0.5198*Br 1 s( 5.86%)p16.05( 94.14%) 0.2282 -0.0811 0.0000 0.0000 -0.8304 -0.5018 0.0000 0.0000 ( 72.98%) 0.8543* F 4 s( 6.16%)p15.19( 93.59%)d 0.04( 0.25%) 0.0000 0.2482 0.0037 0.0000 0.0000 0.9674 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0439 -0.0244 4. (1.99999) CR ( 1) F 2 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 5. (1.99999) CR ( 1) F 3 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. (1.99998) CR ( 1) F 4 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 7. (1.99940) LP ( 1)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0289 8. (1.99788) LP ( 2)Br 1 s( 92.71%)p 0.08( 7.29%) 0.9628 -0.0024 0.0000 0.0000 0.2699 -0.0084 0.0000 0.0000 9. (1.99981) LP ( 1) F 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0036 0.0000 -0.0216 0.0027 0.0000 0.0000 10. (1.99963) LP ( 2) F 2 s( 91.22%)p 0.10( 8.78%)d 0.00( 0.00%) 0.0000 0.9551 0.0020 0.2577 -0.0076 -0.1460 0.0010 0.0000 0.0000 0.0031 0.0000 0.0000 0.0026 -0.0019 11. (1.93548) LP ( 3) F 2 s( 1.93%)p50.81( 98.01%)d 0.03( 0.06%) 0.0000 0.1389 0.0003 0.0458 -0.0005 0.9890 -0.0030 0.0000 0.0000 -0.0235 0.0000 0.0000 -0.0034 -0.0020 12. (1.99981) LP ( 1) F 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0036 0.0000 0.0216 0.0027 0.0000 0.0000 13. (1.99963) LP ( 2) F 3 s( 91.22%)p 0.10( 8.78%)d 0.00( 0.00%) 0.0000 0.9551 0.0020 -0.2577 0.0076 -0.1460 0.0010 0.0000 0.0000 -0.0031 0.0000 0.0000 0.0026 -0.0019 14. (1.93548) LP ( 3) F 3 s( 1.93%)p50.82( 98.01%)d 0.03( 0.06%) 0.0000 0.1389 0.0003 -0.0458 0.0005 0.9890 -0.0030 0.0000 0.0000 0.0235 0.0000 0.0000 -0.0034 -0.0020 15. (1.99998) LP ( 1) F 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0016 0.0000 0.0000 0.0255 0.0000 0.0000 16. (1.99978) LP ( 2) F 4 s( 93.80%)p 0.07( 6.20%)d 0.00( 0.00%) 0.0000 0.9685 0.0004 0.0000 0.0000 -0.2488 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0043 -0.0028 17. (1.97348) LP ( 3) F 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.9996 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0273 0.0000 0.0000 0.0000 0.0000 18. (0.00185) RY*( 1)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0648 0.9979 0.0000 0.0000 0.0000 0.0000 19. (0.00044) RY*( 2)Br 1 s( 95.55%)p 0.05( 4.45%) -0.0075 0.9775 0.0000 0.0000 0.0288 -0.2090 0.0000 0.0000 20. (0.00029) RY*( 3)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0289 0.9996 21. (0.00145) RY*( 1) F 2 s( 55.27%)p 0.79( 43.77%)d 0.02( 0.95%) 0.0000 0.0049 0.7434 -0.0056 0.6599 -0.0013 -0.0477 0.0000 0.0000 -0.0442 0.0000 0.0000 0.0797 -0.0352 22. (0.00026) RY*( 2) F 2 s( 0.02%)p99.99( 79.89%)d99.99( 20.09%) 0.0000 -0.0028 0.0132 0.0079 0.0104 -0.0061 0.8937 0.0000 0.0000 -0.4062 0.0000 0.0000 0.1515 0.1138 23. (0.00018) RY*( 3) F 2 s( 0.00%)p 1.00( 35.12%)d 1.85( 64.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0196 0.5923 0.0000 0.7970 -0.1165 0.0000 0.0000 24. (0.00007) RY*( 4) F 2 s( 0.06%)p99.99( 17.65%)d99.99( 82.29%) 25. (0.00004) RY*( 5) F 2 s( 0.00%)p 1.00( 64.05%)d 0.56( 35.95%) 26. (0.00001) RY*( 6) F 2 s( 44.23%)p 1.24( 54.66%)d 0.03( 1.11%) 27. (0.00000) RY*( 7) F 2 s( 0.00%)p 1.00( 0.88%)d99.99( 99.12%) 28. (0.00001) RY*( 8) F 2 s( 0.41%)p 3.37( 1.38%)d99.99( 98.21%) 29. (0.00000) RY*( 9) F 2 s( 0.04%)p71.82( 2.86%)d99.99( 97.10%) 30. (0.00145) RY*( 1) F 3 s( 55.27%)p 0.79( 43.77%)d 0.02( 0.95%) 0.0000 0.0049 0.7434 0.0056 -0.6599 -0.0013 -0.0477 0.0000 0.0000 0.0442 0.0000 0.0000 0.0797 -0.0352 31. (0.00026) RY*( 2) F 3 s( 0.02%)p99.99( 79.89%)d99.99( 20.09%) 0.0000 -0.0028 0.0132 -0.0079 -0.0104 -0.0061 0.8937 0.0000 0.0000 0.4062 0.0000 0.0000 0.1515 0.1138 32. (0.00018) RY*( 3) F 3 s( 0.00%)p 1.00( 35.12%)d 1.85( 64.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0196 -0.5923 0.0000 0.7970 0.1165 0.0000 0.0000 33. (0.00007) RY*( 4) F 3 s( 0.06%)p99.99( 17.65%)d99.99( 82.30%) 34. (0.00004) RY*( 5) F 3 s( 0.00%)p 1.00( 64.04%)d 0.56( 35.96%) 35. (0.00001) RY*( 6) F 3 s( 44.23%)p 1.24( 54.66%)d 0.03( 1.11%) 36. (0.00000) RY*( 7) F 3 s( 0.00%)p 1.00( 0.88%)d99.99( 99.12%) 37. (0.00001) RY*( 8) F 3 s( 0.41%)p 3.37( 1.38%)d99.99( 98.21%) 38. (0.00000) RY*( 9) F 3 s( 0.04%)p71.86( 2.86%)d99.99( 97.10%) 39. (0.00159) RY*( 1) F 4 s( 66.45%)p 0.49( 32.55%)d 0.02( 1.00%) 0.0000 0.0049 0.8152 0.0000 0.0000 0.0002 -0.5705 0.0000 0.0000 0.0000 0.0000 0.0000 0.0615 -0.0791 40. (0.00087) RY*( 2) F 4 s( 0.00%)p 1.00( 82.73%)d 0.21( 17.27%) 0.0000 0.0000 0.0000 -0.0084 0.9095 0.0000 0.0000 0.0000 0.0000 0.4156 0.0000 0.0000 0.0000 0.0000 41. (0.00026) RY*( 3) F 4 s( 0.00%)p 1.00( 20.20%)d 3.95( 79.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0235 -0.4488 0.0000 0.0000 0.8933 0.0000 0.0000 42. (0.00009) RY*( 4) F 4 s( 0.00%)p 1.00( 17.35%)d 4.77( 82.65%) 43. (0.00008) RY*( 5) F 4 s( 0.30%)p10.76( 3.23%)d99.99( 96.47%) 44. (0.00001) RY*( 6) F 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*( 7) F 4 s( 0.00%)p 1.00( 79.86%)d 0.25( 20.14%) 46. (0.00001) RY*( 8) F 4 s( 32.81%)p 1.96( 64.20%)d 0.09( 2.99%) 47. (0.00001) RY*( 9) F 4 s( 0.47%)p 0.52( 0.25%)d99.99( 99.28%) 48. (0.23435) BD*( 1)Br 1 - F 2 ( 83.26%) 0.9125*Br 1 s( 2.94%)p33.03( 97.06%) -0.1020 -0.1378 -0.7056 -0.0458 0.3441 -0.5935 0.0000 0.0000 ( 16.74%) -0.4092* F 2 s( 6.83%)p13.62( 93.00%)d 0.03( 0.18%) 0.0000 -0.2612 0.0064 0.9643 0.0084 -0.0079 -0.0040 0.0000 0.0000 0.0046 0.0000 0.0000 -0.0362 0.0207 49. (0.23435) BD*( 1)Br 1 - F 3 ( 83.26%) 0.9125*Br 1 s( 2.94%)p33.03( 97.06%) 0.1020 0.1378 -0.7056 -0.0458 -0.3441 0.5935 0.0000 0.0000 ( 16.74%) -0.4092* F 3 s( 6.83%)p13.62( 93.00%)d 0.03( 0.18%) 0.0000 0.2612 -0.0064 0.9643 0.0084 0.0080 0.0040 0.0000 0.0000 0.0046 0.0000 0.0000 0.0362 -0.0207 50. (0.17404) BD*( 1)Br 1 - F 4 ( 72.98%) 0.8543*Br 1 s( 5.86%)p16.05( 94.14%) 0.2282 -0.0811 0.0000 0.0000 -0.8304 -0.5018 0.0000 0.0000 ( 27.02%) -0.5198* F 4 s( 6.16%)p15.19( 93.59%)d 0.04( 0.25%) 0.0000 0.2482 0.0037 0.0000 0.0000 0.9674 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0439 -0.0244 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)Br 1 - F 2 90.0 354.3 90.0 18.4 24.1 90.0 179.3 5.0 2. BD ( 1)Br 1 - F 3 90.0 185.7 90.0 161.6 24.1 90.0 0.7 5.0 7. LP ( 1)Br 1 -- -- 0.0 0.0 -- -- -- -- 9. LP ( 1) F 2 -- -- 0.0 0.0 -- -- -- -- 11. LP ( 3) F 2 -- -- 90.0 87.4 -- -- -- -- 12. LP ( 1) F 3 -- -- 0.0 0.0 -- -- -- -- 14. LP ( 3) F 3 -- -- 90.0 92.6 -- -- -- -- 15. LP ( 1) F 4 -- -- 0.0 0.0 -- -- -- -- 17. LP ( 3) F 4 -- -- 90.0 0.0 -- -- -- -- 48. BD*( 1)Br 1 - F 2 90.0 354.3 90.0 18.4 24.1 90.0 179.3 5.0 49. BD*( 1)Br 1 - F 3 90.0 185.7 90.0 161.6 24.1 90.0 0.7 5.0 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)Br 1 - F 2 / 19. RY*( 2)Br 1 44.22 17.68 0.826 1. BD ( 1)Br 1 - F 2 / 21. RY*( 1) F 2 0.88 2.08 0.040 1. BD ( 1)Br 1 - F 2 / 30. RY*( 1) F 3 0.68 2.08 0.035 1. BD ( 1)Br 1 - F 2 / 39. RY*( 1) F 4 10.52 2.04 0.137 1. BD ( 1)Br 1 - F 2 / 48. BD*( 1)Br 1 - F 2 34.89 0.80 0.151 1. BD ( 1)Br 1 - F 2 / 49. BD*( 1)Br 1 - F 3 140.04 0.80 0.303 1. BD ( 1)Br 1 - F 2 / 50. BD*( 1)Br 1 - F 4 73.18 0.51 0.173 2. BD ( 1)Br 1 - F 3 / 19. RY*( 2)Br 1 44.22 17.68 0.826 2. BD ( 1)Br 1 - F 3 / 21. RY*( 1) F 2 0.68 2.08 0.035 2. BD ( 1)Br 1 - F 3 / 30. RY*( 1) F 3 0.88 2.08 0.040 2. BD ( 1)Br 1 - F 3 / 39. RY*( 1) F 4 10.52 2.04 0.137 2. BD ( 1)Br 1 - F 3 / 48. BD*( 1)Br 1 - F 2 140.04 0.80 0.303 2. BD ( 1)Br 1 - F 3 / 49. BD*( 1)Br 1 - F 3 34.89 0.80 0.151 2. BD ( 1)Br 1 - F 3 / 50. BD*( 1)Br 1 - F 4 73.18 0.51 0.173 3. BD ( 1)Br 1 - F 4 / 19. RY*( 2)Br 1 55.73 17.78 0.921 3. BD ( 1)Br 1 - F 4 / 21. RY*( 1) F 2 0.63 2.19 0.034 3. BD ( 1)Br 1 - F 4 / 30. RY*( 1) F 3 0.63 2.19 0.034 3. BD ( 1)Br 1 - F 4 / 39. RY*( 1) F 4 9.08 2.15 0.129 3. BD ( 1)Br 1 - F 4 / 48. BD*( 1)Br 1 - F 2 111.22 0.91 0.291 3. BD ( 1)Br 1 - F 4 / 49. BD*( 1)Br 1 - F 3 111.22 0.91 0.291 3. BD ( 1)Br 1 - F 4 / 50. BD*( 1)Br 1 - F 4 21.36 0.62 0.104 4. CR ( 1) F 2 / 49. BD*( 1)Br 1 - F 3 1.32 24.83 0.172 5. CR ( 1) F 3 / 48. BD*( 1)Br 1 - F 2 1.32 24.83 0.172 6. CR ( 1) F 4 / 48. BD*( 1)Br 1 - F 2 0.90 24.88 0.142 6. CR ( 1) F 4 / 49. BD*( 1)Br 1 - F 3 0.90 24.88 0.142 8. LP ( 2)Br 1 / 21. RY*( 1) F 2 1.22 2.42 0.048 8. LP ( 2)Br 1 / 30. RY*( 1) F 3 1.22 2.42 0.048 8. LP ( 2)Br 1 / 50. BD*( 1)Br 1 - F 4 1.51 0.85 0.033 10. LP ( 2) F 2 / 18. RY*( 1)Br 1 0.50 1.69 0.026 10. LP ( 2) F 2 / 49. BD*( 1)Br 1 - F 3 4.96 1.49 0.082 10. LP ( 2) F 2 / 50. BD*( 1)Br 1 - F 4 0.63 1.20 0.026 11. LP ( 3) F 2 / 49. BD*( 1)Br 1 - F 3 3.56 0.72 0.047 11. LP ( 3) F 2 / 50. BD*( 1)Br 1 - F 4 1.87 0.43 0.026 13. LP ( 2) F 3 / 18. RY*( 1)Br 1 0.50 1.69 0.026 13. LP ( 2) F 3 / 48. BD*( 1)Br 1 - F 2 4.96 1.49 0.082 13. LP ( 2) F 3 / 50. BD*( 1)Br 1 - F 4 0.63 1.20 0.026 14. LP ( 3) F 3 / 48. BD*( 1)Br 1 - F 2 3.56 0.72 0.047 14. LP ( 3) F 3 / 50. BD*( 1)Br 1 - F 4 1.87 0.43 0.026 16. LP ( 2) F 4 / 48. BD*( 1)Br 1 - F 2 2.87 1.58 0.064 16. LP ( 2) F 4 / 49. BD*( 1)Br 1 - F 3 2.87 1.58 0.064 17. LP ( 3) F 4 / 48. BD*( 1)Br 1 - F 2 1.69 0.76 0.034 17. LP ( 3) F 4 / 49. BD*( 1)Br 1 - F 3 1.69 0.76 0.034 48. BD*( 1)Br 1 - F 2 / 18. RY*( 1)Br 1 1.09 0.21 0.039 48. BD*( 1)Br 1 - F 2 / 19. RY*( 2)Br 1 45.10 16.88 2.273 48. BD*( 1)Br 1 - F 2 / 21. RY*( 1) F 2 3.41 1.28 0.172 48. BD*( 1)Br 1 - F 2 / 30. RY*( 1) F 3 1.11 1.28 0.098 48. BD*( 1)Br 1 - F 2 / 39. RY*( 1) F 4 11.69 1.24 0.313 49. BD*( 1)Br 1 - F 3 / 18. RY*( 1)Br 1 1.09 0.21 0.039 49. BD*( 1)Br 1 - F 3 / 19. RY*( 2)Br 1 45.10 16.88 2.273 49. BD*( 1)Br 1 - F 3 / 21. RY*( 1) F 2 1.11 1.28 0.098 49. BD*( 1)Br 1 - F 3 / 30. RY*( 1) F 3 3.41 1.28 0.172 49. BD*( 1)Br 1 - F 3 / 39. RY*( 1) F 4 11.69 1.24 0.313 50. BD*( 1)Br 1 - F 4 / 19. RY*( 2)Br 1 6.39 17.16 1.001 50. BD*( 1)Br 1 - F 4 / 48. BD*( 1)Br 1 - F 2 75.75 0.29 0.291 50. BD*( 1)Br 1 - F 4 / 49. BD*( 1)Br 1 - F 3 75.75 0.29 0.291 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Br) 1. BD ( 1)Br 1 - F 2 1.82353 -0.48171 49(g),50(g),19(g),48(g) 39(v),21(g),30(v) 2. BD ( 1)Br 1 - F 3 1.82353 -0.48172 48(g),50(g),19(g),49(g) 39(v),30(g),21(v) 3. BD ( 1)Br 1 - F 4 1.86036 -0.58809 48(g),49(g),19(g),50(g) 39(g),21(v),30(v) 4. CR ( 1) F 2 1.99999 -24.50781 49(v) 5. CR ( 1) F 3 1.99999 -24.50781 48(v) 6. CR ( 1) F 4 1.99998 -24.56162 48(v),49(v) 7. LP ( 1)Br 1 1.99940 -0.41753 8. LP ( 2)Br 1 1.99788 -0.81894 50(g),21(v),30(v) 9. LP ( 1) F 2 1.99981 -0.38639 10. LP ( 2) F 2 1.99963 -1.16853 49(v),50(v),18(v) 11. LP ( 3) F 2 1.93548 -0.40233 49(v),50(v) 12. LP ( 1) F 3 1.99981 -0.38639 13. LP ( 2) F 3 1.99963 -1.16853 48(v),50(v),18(v) 14. LP ( 3) F 3 1.93548 -0.40233 48(v),50(v) 15. LP ( 1) F 4 1.99998 -0.44374 16. LP ( 2) F 4 1.99978 -1.25880 48(v),49(v) 17. LP ( 3) F 4 1.97348 -0.44107 49(v),48(v) 18. RY*( 1)Br 1 0.00185 0.52501 19. RY*( 2)Br 1 0.00044 17.19488 20. RY*( 3)Br 1 0.00029 0.42937 21. RY*( 1) F 2 0.00145 1.59798 22. RY*( 2) F 2 0.00026 1.35273 23. RY*( 3) F 2 0.00018 1.60910 24. RY*( 4) F 2 0.00007 1.72404 25. RY*( 5) F 2 0.00004 1.40969 26. RY*( 6) F 2 0.00001 1.31714 27. RY*( 7) F 2 0.00000 1.84524 28. RY*( 8) F 2 0.00001 1.87647 29. RY*( 9) F 2 0.00000 1.84655 30. RY*( 1) F 3 0.00145 1.59798 31. RY*( 2) F 3 0.00026 1.35272 32. RY*( 3) F 3 0.00018 1.60908 33. RY*( 4) F 3 0.00007 1.72406 34. RY*( 5) F 3 0.00004 1.40970 35. RY*( 6) F 3 0.00001 1.31714 36. RY*( 7) F 3 0.00000 1.84523 37. RY*( 8) F 3 0.00001 1.87647 38. RY*( 9) F 3 0.00000 1.84655 39. RY*( 1) F 4 0.00159 1.55919 40. RY*( 2) F 4 0.00087 1.31085 41. RY*( 3) F 4 0.00026 1.64676 42. RY*( 4) F 4 0.00009 1.66349 43. RY*( 5) F 4 0.00008 1.81188 44. RY*( 6) F 4 0.00001 1.80619 45. RY*( 7) F 4 0.00000 1.26114 46. RY*( 8) F 4 0.00001 1.28885 47. RY*( 9) F 4 0.00001 1.82360 48. BD*( 1)Br 1 - F 2 0.23435 0.31942 49(g),19(g),50(g),39(v) 21(g),30(v),18(g) 49. BD*( 1)Br 1 - F 3 0.23435 0.31942 48(g),19(g),50(g),39(v) 30(g),21(v),18(g) 50. BD*( 1)Br 1 - F 4 0.17404 0.03249 48(g),49(g),19(g) ------------------------------- Total Lewis 61.34771 ( 98.9479%) Valence non-Lewis 0.64274 ( 1.0367%) Rydberg non-Lewis 0.00955 ( 0.0154%) ------------------------------- Total unit 1 62.00000 (100.0000%) Charge unit 1 0.00000 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 836 LenC2= 137 LenP2D= 774. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -23.7803 -0.0011 -0.0009 -0.0004 17.7734 26.7517 Low frequencies --- 217.8151 225.4568 323.1625 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- 217.8151 225.4518 323.1384 Red. masses -- 22.8931 24.0067 19.6505 Frc consts -- 0.6399 0.7189 1.2089 IR Inten -- 17.7797 20.8250 2.9193 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.25 0.00 0.00 0.00 0.29 0.10 0.00 0.00 2 9 -0.12 -0.65 0.00 0.00 0.00 -0.67 0.19 0.37 0.00 3 9 0.12 -0.65 0.00 0.00 0.00 -0.67 0.19 -0.37 0.00 4 9 0.00 0.24 0.00 0.00 0.00 0.14 -0.80 0.00 0.00 4 5 6 A' A' A' Frequencies -- 519.0880 594.4789 612.9760 Red. masses -- 19.0049 25.4935 22.2968 Frc consts -- 3.0172 5.3083 4.9360 IR Inten -- 1.2196 196.6025 17.6210 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 -0.01 0.00 0.33 0.00 0.00 0.00 0.23 0.00 2 9 0.68 -0.10 0.00 -0.66 0.09 0.00 0.17 -0.02 0.00 3 9 -0.68 -0.10 0.00 -0.66 -0.09 0.00 -0.17 -0.02 0.00 4 9 0.00 0.23 0.00 -0.05 0.00 0.00 0.00 -0.94 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 35 and mass 78.91834 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Molecular mass: 135.91355 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 179.87446 468.87883 648.75330 X 1.00000 -0.00002 0.00000 Y 0.00002 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.48152 0.18473 0.13351 Rotational constants (GHZ): 10.03334 3.84906 2.78186 Zero-point vibrational energy 14911.1 (Joules/Mol) 3.56385 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 313.39 324.37 464.92 746.85 855.32 (Kelvin) 881.93 Zero-point correction= 0.005679 (Hartree/Particle) Thermal correction to Energy= 0.010486 Thermal correction to Enthalpy= 0.011430 Thermal correction to Gibbs Free Energy= -0.023172 Sum of electronic and zero-point Energies= -312.444788 Sum of electronic and thermal Energies= -312.439982 Sum of electronic and thermal Enthalpies= -312.439038 Sum of electronic and thermal Free Energies= -312.473639 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.580 14.463 72.825 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.633 Rotational 0.889 2.981 25.507 Vibrational 4.802 8.501 6.685 Vibration 1 0.646 1.814 1.977 Vibration 2 0.650 1.802 1.915 Vibration 3 0.708 1.629 1.294 Vibration 4 0.874 1.208 0.612 Vibration 5 0.952 1.044 0.459 Vibration 6 0.972 1.004 0.428 Q Log10(Q) Ln(Q) Total Bot 0.455208D+11 10.658210 24.541436 Total V=0 0.186434D+14 13.270526 30.556516 Vib (Bot) 0.872890D-02 -2.059040 -4.741116 Vib (Bot) 1 0.908955D+00 -0.041458 -0.095460 Vib (Bot) 2 0.875340D+00 -0.057823 -0.133143 Vib (Bot) 3 0.580645D+00 -0.236089 -0.543616 Vib (Bot) 4 0.311217D+00 -0.506937 -1.167266 Vib (Bot) 5 0.252603D+00 -0.597562 -1.375937 Vib (Bot) 6 0.240342D+00 -0.619171 -1.425694 Vib (V=0) 0.357500D+01 0.553276 1.273964 Vib (V=0) 1 0.153740D+01 0.186787 0.430093 Vib (V=0) 2 0.150808D+01 0.178424 0.410836 Vib (V=0) 3 0.126626D+01 0.102522 0.236065 Vib (V=0) 4 0.108894D+01 0.037006 0.085209 Vib (V=0) 5 0.106019D+01 0.025382 0.058444 Vib (V=0) 6 0.105476D+01 0.023156 0.053318 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.622801D+08 7.794349 17.947153 Rotational 0.837339D+05 4.922901 11.335399 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000001024 -0.000337250 0.000000000 2 9 -0.000097935 -0.000032378 0.000000000 3 9 0.000093995 -0.000030046 0.000000000 4 9 0.000002917 0.000399673 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399673 RMS 0.000156488 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 0.36782 Y1 0.00000 0.25074 Z1 0.00000 0.00000 0.04225 X2 -0.16524 0.02805 0.00000 0.18188 Y2 0.03469 -0.02228 0.00000 -0.01712 0.02471 Z2 0.00000 0.00000 -0.02334 0.00000 0.00000 X3 -0.16524 -0.02806 0.00000 -0.01138 0.00465 Y3 -0.03469 -0.02228 0.00000 -0.00466 0.00286 Z3 0.00000 0.00000 -0.02334 0.00000 0.00000 X4 -0.03735 0.00000 0.00000 -0.00526 -0.02222 Y4 0.00000 -0.20619 0.00000 -0.00627 -0.00530 Z4 0.00000 0.00000 0.00444 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01321 X3 0.00000 0.18189 Y3 0.00000 0.01713 0.02471 Z3 0.01270 0.00000 0.00000 0.01321 X4 0.00000 -0.00526 0.02222 0.00000 0.04787 Y4 0.00000 0.00628 -0.00530 0.00000 0.00000 Z4 -0.00257 0.00000 0.00000 -0.00256 0.00000 Y4 Z4 Y4 0.21678 Z4 0.00000 0.00069 ITU= 0 Eigenvalues --- 0.04786 0.06835 0.07924 0.19382 0.44576 Eigenvalues --- 0.52767 Angle between quadratic step and forces= 50.83 degrees. ClnCor: largest displacement from symmetrization is 1.93D-13 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 -0.000006 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 -0.00001 -0.00001 -0.00001 Y1 0.59614 -0.00034 0.00000 0.00020 0.00019 0.59633 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 3.51284 -0.00010 0.00000 -0.00060 -0.00060 3.51224 Y2 0.24408 -0.00003 0.00000 -0.00108 -0.00108 0.24299 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -3.51281 0.00009 0.00000 0.00056 0.00056 -3.51225 Y3 0.24401 -0.00003 0.00000 -0.00104 -0.00105 0.24296 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 Y4 -2.80642 0.00040 0.00000 0.00194 0.00194 -2.80448 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000156 0.000300 YES Maximum Displacement 0.001939 0.001800 NO RMS Displacement 0.000750 0.001200 YES Predicted change in Energy=-4.445058D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP48|Freq|RB3LYP|Gen|Br1F3|YTW08|08-Feb-2011|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=cards pop=(full,nbo)||Title Card Required||0,1|Br,0.,0.315466,0.|F,1.858915,0.129159,0.|F,-1.8589 01,0.129123,0.|F,-0.000014,-1.485093,0.||Version=IA32W-G09RevB.01|Stat e=1-A'|HF=-312.4504675|RMSD=8.719e-009|RMSF=1.565e-004|ZeroPoint=0.005 6794|Thermal=0.0104855|Dipole=-0.0000087,0.7386762,0.|DipoleDeriv=2.46 41812,0.0000043,0.,0.0000175,1.1017334,0.,0.,0.,0.8667752,-1.0687478,- 0.0812764,0.,0.1601521,-0.3426475,0.,0.,0.,-0.3622465,-1.0687476,0.081 2706,0.,-0.160173,-0.3426419,0.,0.,0.,-0.3622456,-0.3266857,0.0000015, 0.,0.0000034,-0.416444,0.,0.,0.,-0.1422831|Polar=38.4896262,0.0003705, 20.8618299,0.,0.,6.0012372|PG=CS [SG(Br1F3)]|NImag=0||0.36782287,0.000 00411,0.25074470,0.,0.,0.04225034,-0.16523559,0.02805479,0.,0.18187640 ,0.03468726,-0.02227844,0.,-0.01712491,0.02471103,0.,0.,-0.02334310,0. ,0.,0.01321162,-0.16524064,-0.02805715,0.,-0.01138187,0.00465481,0.,0. 18188501,-0.03469139,-0.02227899,0.,-0.00465502,0.00286279,0.,0.017125 41,0.02471414,0.,0.,-0.02334293,0.,0.,0.01269662,0.,0.,0.01321068,-0.0 3734664,-0.00000175,0.,-0.00525894,-0.02221716,0.,-0.00526249,0.022221 00,0.,0.04786808,0.00000002,-0.20618727,0.,-0.00627487,-0.00529538,0., 0.00627694,-0.00529793,0.,-0.00000209,0.21678059,0.,0.,0.00443569,0.,0 .,-0.00256514,0.,0.,-0.00256438,0.,0.,0.00069383||-0.00000102,0.000337 25,0.,0.00009794,0.00003238,0.,-0.00009399,0.00003005,0.,-0.00000292,- 0.00039967,0.|||@ THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 08 04:59:18 2011.