Entering Link 1 = C:\G09W\l1.exe PID= 3660. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 27-Oct-2009 ****************************************** %chk=C:\Documents and Settings\twf07\Desktop\3rd year computational labs\module 2\BCl3\tomfuller_bcl3_freq.chk ----------------------------------------------------- # freq b3lyp/lanl2mb geom=connectivity 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=6,6=2,11=2,16=1,25=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; -------------- BCl3 frequency -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. Cl -1.61947 0.935 0. Cl 1.61947 0.935 0. Cl 0. -1.87 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 17 0 -1.619468 0.935000 0.000000 3 17 0 1.619468 0.935000 0.000000 4 17 0 0.000000 -1.870000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.870000 0.000000 3 Cl 1.870000 3.238935 0.000000 4 Cl 1.870000 3.238935 3.238935 0.000000 Stoichiometry BCl3 Framework group D3H[O(B),3C2(Cl)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 17 0 0.000000 1.870000 0.000000 3 17 0 -1.619468 -0.935000 0.000000 4 17 0 1.619468 -0.935000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7552521 2.7552521 1.3776260 Standard basis: LANL2MB (5D, 7F) There are 8 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 3 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. 17 basis functions, 51 primitive gaussians, 17 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 53.7300191984 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 36 NPrTT= 324 LenC2= 37 LenP2D= 312. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 17 RedAO= T NBF= 8 1 5 3 NBsUse= 17 1.00D-06 NBFU= 8 1 5 3 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.63D-01 ExpMax= 4.88D+01 ExpMxC= 4.88D+01 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 (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') The electronic state of the initial guess is 1-A1'. 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=917337. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -69.4392634497 A.U. after 9 cycles Convg = 0.4712D-08 -V/T = 2.7051 Range of M.O.s used for correlation: 1 17 NBasis= 17 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 17 NOA= 13 NOB= 13 NVA= 4 NVB= 4 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 36 NPrTT= 324 LenC2= 37 LenP2D= 312. LDataN: DoStor=T MaxTD1= 4 Len= 56 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=812669. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. 9 vectors produced by pass 0 Test12= 5.78D-16 1.11D-08 XBig12= 3.69D+01 4.41D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 5.78D-16 1.11D-08 XBig12= 2.93D-01 2.63D-01. 9 vectors produced by pass 2 Test12= 5.78D-16 1.11D-08 XBig12= 3.49D-04 9.38D-03. 8 vectors produced by pass 3 Test12= 5.78D-16 1.11D-08 XBig12= 4.97D-07 3.81D-04. 5 vectors produced by pass 4 Test12= 5.78D-16 1.11D-08 XBig12= 1.92D-10 7.01D-06. 2 vectors produced by pass 5 Test12= 5.78D-16 1.11D-08 XBig12= 8.18D-14 2.28D-07. Inverted reduced A of dimension 42 with in-core refinement. Isotropic polarizability for W= 0.000000 23.06 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 (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.87187 -0.90196 -0.86158 -0.86158 -0.53735 Alpha occ. eigenvalues -- -0.46219 -0.46219 -0.41878 -0.36751 -0.36751 Alpha occ. eigenvalues -- -0.36527 -0.36527 -0.34590 Alpha virt. eigenvalues -- -0.09882 -0.00947 0.11281 0.11281 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A1')--O Eigenvalues -- -6.87187 -0.90196 -0.86158 -0.86158 -0.53735 1 1 B 1S 0.98893 -0.11071 0.00000 0.00000 -0.18585 2 2S 0.04334 0.22104 0.00000 0.00000 0.49686 3 2PX 0.00000 0.00000 0.00000 -0.14242 0.00000 4 2PY 0.00000 0.00000 0.14242 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 Cl 1S -0.00622 0.48236 0.76257 0.00000 -0.31817 7 2PX 0.00000 0.00000 0.00000 -0.00642 0.00000 8 2PY 0.00600 -0.09921 -0.11385 0.00000 -0.33836 9 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 3 Cl 1S -0.00622 0.48236 -0.38128 0.66040 -0.31817 11 2PX -0.00520 0.08592 -0.05208 0.08378 0.29303 12 2PY -0.00300 0.04961 -0.02364 0.05208 0.16918 13 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 4 Cl 1S -0.00622 0.48236 -0.38128 -0.66040 -0.31817 15 2PX 0.00520 -0.08592 0.05208 0.08378 -0.29303 16 2PY -0.00300 0.04961 -0.02364 -0.05208 0.16918 17 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (E')--O (E')--O (A2")--O (E')--O (E')--O Eigenvalues -- -0.46219 -0.46219 -0.41878 -0.36751 -0.36751 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.37144 0.00000 0.00000 -0.05419 4 2PY -0.37144 0.00000 0.00000 -0.05419 0.00000 5 2PZ 0.00000 0.00000 0.35138 0.00000 0.00000 6 2 Cl 1S 0.27696 0.00000 0.00000 0.02630 0.00000 7 2PX 0.00000 0.26471 0.00000 0.00000 0.74721 8 2PY 0.56730 0.00000 0.00000 0.35037 0.00000 9 2PZ 0.00000 0.00000 0.48368 0.00000 0.00000 10 3 Cl 1S -0.13848 0.23986 0.00000 -0.01315 -0.02277 11 2PX 0.36027 -0.35930 0.00000 -0.17184 0.44958 12 2PY -0.05671 -0.36027 0.00000 0.64800 -0.17184 13 2PZ 0.00000 0.00000 0.48368 0.00000 0.00000 14 4 Cl 1S -0.13848 -0.23986 0.00000 -0.01315 0.02277 15 2PX -0.36027 -0.35930 0.00000 0.17184 0.44958 16 2PY -0.05671 0.36027 0.00000 0.64800 0.17184 17 2PZ 0.00000 0.00000 0.48368 0.00000 0.00000 11 12 13 14 15 (E")--O (E")--O (A2')--O (A2")--V (A1')--V Eigenvalues -- -0.36527 -0.36527 -0.34590 -0.09882 -0.00947 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 -0.27308 2 2S 0.00000 0.00000 0.00000 0.00000 1.27693 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.97553 0.00000 6 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.26584 7 2PX 0.00000 0.00000 0.59474 0.00000 0.00000 8 2PY 0.00000 0.00000 0.00000 0.00000 0.57048 9 2PZ 0.82154 0.00000 0.00000 -0.34040 0.00000 10 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.26584 11 2PX 0.00000 0.00000 -0.29737 0.00000 -0.49405 12 2PY 0.00000 0.00000 0.51506 0.00000 -0.28524 13 2PZ -0.41077 0.71147 0.00000 -0.34040 0.00000 14 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.26584 15 2PX 0.00000 0.00000 -0.29737 0.00000 0.49405 16 2PY 0.00000 0.00000 -0.51506 0.00000 -0.28524 17 2PZ -0.41077 -0.71147 0.00000 -0.34040 0.00000 16 17 (E')--V (E')--V Eigenvalues -- 0.11281 0.11281 1 1 B 1S 0.00000 0.00000 2 2S 0.00000 0.00000 3 2PX 1.14350 0.00000 4 2PY 0.00000 1.14350 5 2PZ 0.00000 0.00000 6 2 Cl 1S 0.00000 -0.38623 7 2PX -0.21150 0.00000 8 2PY 0.00000 0.65327 9 2PZ 0.00000 0.00000 10 3 Cl 1S 0.33448 0.19311 11 2PX 0.43708 0.37446 12 2PY 0.37446 0.00469 13 2PZ 0.00000 0.00000 14 4 Cl 1S -0.33448 0.19311 15 2PX 0.43708 -0.37446 16 2PY -0.37446 0.00469 17 2PZ 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.04958 2 2S -0.14791 0.59521 3 2PX 0.00000 0.00000 0.32238 4 2PY 0.00000 0.00000 0.00000 0.32238 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.24694 6 2 Cl 1S -0.00084 -0.10347 0.00000 0.00860 0.00000 7 2PX 0.00000 0.00000 0.11750 0.00000 0.00000 8 2PY 0.15961 -0.37958 0.00000 -0.49184 0.00000 9 2PZ 0.00000 0.00000 0.00000 0.00000 0.33991 10 3 Cl 1S -0.00084 -0.10347 -0.00745 -0.00430 0.00000 11 2PX -0.13823 0.32872 -0.33951 -0.26385 0.00000 12 2PY -0.07981 0.18979 -0.26385 -0.03484 0.00000 13 2PZ 0.00000 0.00000 0.00000 0.00000 0.33991 14 4 Cl 1S -0.00084 -0.10347 0.00745 -0.00430 0.00000 15 2PX 0.13823 -0.32872 -0.33951 0.26385 0.00000 16 2PY -0.07981 0.18979 0.26385 -0.03484 0.00000 17 2PZ 0.00000 0.00000 0.00000 0.00000 0.33991 6 7 8 9 10 6 2 Cl 1S 1.98571 7 2PX 0.00000 1.96432 8 2PY 0.27856 0.00000 1.16385 9 2PZ 0.00000 0.00000 0.00000 1.81774 10 3 Cl 1S 0.00899 0.08447 0.04001 0.00000 1.98571 11 2PX 0.00759 0.12686 0.08480 0.00000 -0.24124 12 2PY -0.09316 0.16445 0.27076 0.00000 -0.13928 13 2PZ 0.00000 0.00000 0.00000 -0.20703 0.00000 14 4 Cl 1S 0.00899 -0.08447 0.04001 0.00000 0.00899 15 2PX -0.00759 0.12686 -0.08480 0.00000 0.07688 16 2PY -0.09316 -0.16445 0.27076 0.00000 0.05315 17 2PZ 0.00000 0.00000 0.00000 -0.20703 0.00000 11 12 13 14 15 11 2PX 1.36396 12 2PY -0.34662 1.76420 13 2PZ 0.00000 0.00000 1.81774 14 4 Cl 1S -0.07688 0.05315 0.00000 1.98571 15 2PX 0.34271 -0.03983 0.00000 0.24124 1.36396 16 2PY 0.03983 0.05491 0.00000 -0.13928 0.34662 17 2PZ 0.00000 0.00000 -0.20703 0.00000 0.00000 16 17 16 2PY 1.76420 17 2PZ 0.00000 1.81774 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.04958 2 2S -0.03984 0.59521 3 2PX 0.00000 0.00000 0.32238 4 2PY 0.00000 0.00000 0.00000 0.32238 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.24694 6 2 Cl 1S -0.00001 -0.02377 0.00000 0.00247 0.00000 7 2PX 0.00000 0.00000 0.01815 0.00000 0.00000 8 2PY -0.00764 0.12795 0.00000 0.15590 0.00000 9 2PZ 0.00000 0.00000 0.00000 0.00000 0.05251 10 3 Cl 1S -0.00001 -0.02377 0.00185 0.00062 0.00000 11 2PX -0.00573 0.09596 0.06760 0.05386 0.00000 12 2PY -0.00191 0.03199 0.05386 -0.00128 0.00000 13 2PZ 0.00000 0.00000 0.00000 0.00000 0.05251 14 4 Cl 1S -0.00001 -0.02377 0.00185 0.00062 0.00000 15 2PX -0.00573 0.09596 0.06760 0.05386 0.00000 16 2PY -0.00191 0.03199 0.05386 -0.00128 0.00000 17 2PZ 0.00000 0.00000 0.00000 0.00000 0.05251 6 7 8 9 10 6 2 Cl 1S 1.98571 7 2PX 0.00000 1.96432 8 2PY 0.00000 0.00000 1.16385 9 2PZ 0.00000 0.00000 0.00000 1.81774 10 3 Cl 1S 0.00013 -0.00151 -0.00124 0.00000 1.98571 11 2PX 0.00014 -0.00133 -0.00333 0.00000 0.00000 12 2PY -0.00289 -0.00646 -0.01512 0.00000 0.00000 13 2PZ 0.00000 0.00000 0.00000 -0.00253 0.00000 14 4 Cl 1S 0.00013 -0.00151 -0.00124 0.00000 0.00013 15 2PX 0.00014 -0.00133 -0.00333 0.00000 -0.00276 16 2PY -0.00289 -0.00646 -0.01512 0.00000 0.00000 17 2PZ 0.00000 0.00000 0.00000 -0.00253 0.00000 11 12 13 14 15 11 2PX 1.36396 12 2PY 0.00000 1.76420 13 2PZ 0.00000 0.00000 1.81774 14 4 Cl 1S -0.00276 0.00000 0.00000 1.98571 15 2PX -0.02692 0.00000 0.00000 0.00000 1.36396 16 2PY 0.00000 0.00067 0.00000 0.00000 0.00000 17 2PZ 0.00000 0.00000 -0.00253 0.00000 0.00000 16 17 16 2PY 1.76420 17 2PZ 0.00000 1.81774 Gross orbital populations: 1 1 1 B 1S 1.98679 2 2S 0.86793 3 2PX 0.58715 4 2PY 0.58715 5 2PZ 0.40446 6 2 Cl 1S 1.95914 7 2PX 1.96386 8 2PY 1.40066 9 2PZ 1.86518 10 3 Cl 1S 1.95914 11 2PX 1.54146 12 2PY 1.82306 13 2PZ 1.86518 14 4 Cl 1S 1.95914 15 2PX 1.54146 16 2PY 1.82306 17 2PZ 1.86518 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.456810 0.325558 0.325558 0.325558 2 Cl 0.325558 6.931612 -0.034166 -0.034166 3 Cl 0.325558 -0.034166 6.931612 -0.034166 4 Cl 0.325558 -0.034166 -0.034166 6.931612 Mulliken atomic charges: 1 1 B 0.566515 2 Cl -0.188838 3 Cl -0.188838 4 Cl -0.188838 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.566515 2 Cl -0.188838 3 Cl -0.188838 4 Cl -0.188838 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 B 1.305330 2 Cl -0.435108 3 Cl -0.435110 4 Cl -0.435110 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 1.305330 2 Cl -0.435108 3 Cl -0.435110 4 Cl -0.435110 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 359.9182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.6102 YY= -45.6102 ZZ= -40.1591 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8170 YY= -1.8170 ZZ= 3.6341 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.9564 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.9564 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.5686 YYYY= -422.5686 ZZZZ= -44.3511 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -140.8562 XXZZ= -77.7447 YYZZ= -77.7447 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.373001919838D+01 E-N=-2.533258763783D+02 KE= 4.072422730317D+01 Symmetry A1 KE= 2.895447969989D+01 Symmetry A2 KE= 1.821646782575D+00 Symmetry B1 KE= 6.543516624238D+00 Symmetry B2 KE= 3.404584196468D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.871871 10.585021 2 (A1')--O -0.901958 0.562037 3 (E')--O -0.861580 0.552922 4 (E')--O -0.861580 0.552922 5 (A1')--O -0.537350 1.018217 6 (E')--O -0.462193 0.835493 7 (E')--O -0.462193 0.835493 8 (A2")--O -0.418781 0.791469 9 (E')--O -0.367512 0.923549 10 (E')--O -0.367512 0.923549 11 (E")--O -0.365272 0.910823 12 (E")--O -0.365272 0.910823 13 (A2')--O -0.345902 0.959794 14 (A2")--V -0.098820 1.323943 15 (A1')--V -0.009467 2.083952 16 (E')--V 0.112813 1.811174 17 (E')--V 0.112813 1.811174 Total kinetic energy from orbitals= 4.072422730317D+01 Exact polarizability: 32.040 0.000 32.039 0.000 0.000 5.106 Approx polarizability: 53.046 0.000 53.046 0.000 0.000 5.609 ******************************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: BCl3 frequency Storage needed: 965 in NPA, 1228 in NBO ( 33554365 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 2.00000 -6.85223 2 B 1 S Val( 2S) 0.80548 -0.28720 3 B 1 px Val( 2p) 0.51269 -0.06382 4 B 1 py Val( 2p) 0.51269 -0.06382 5 B 1 pz Val( 2p) 0.36295 -0.15689 6 Cl 2 S Val( 3S) 1.94121 -0.80632 7 Cl 2 px Val( 3p) 1.97072 -0.36300 8 Cl 2 py Val( 3p) 1.47779 -0.34950 9 Cl 2 pz Val( 3p) 1.87902 -0.36375 10 Cl 3 S Val( 3S) 1.94121 -0.80632 11 Cl 3 px Val( 3p) 1.60102 -0.35287 12 Cl 3 py Val( 3p) 1.84749 -0.35962 13 Cl 3 pz Val( 3p) 1.87902 -0.36375 14 Cl 4 S Val( 3S) 1.94121 -0.80632 15 Cl 4 px Val( 3p) 1.60102 -0.35287 16 Cl 4 py Val( 3p) 1.84749 -0.35962 17 Cl 4 pz Val( 3p) 1.87902 -0.36375 [ 30 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.80620 2.00000 2.19380 0.00000 4.19380 Cl 2 -0.26873 10.00000 7.26873 0.00000 17.26873 Cl 3 -0.26873 10.00000 7.26873 0.00000 17.26873 Cl 4 -0.26873 10.00000 7.26873 0.00000 17.26873 ======================================================================= * Total * 0.00000 32.00000 24.00000 0.00000 56.00000 Natural Population -------------------------------------------------------- Effective Core 30.00000 Core 2.00000 (100.0000% of 2) Valence 24.00000 (100.0000% of 24) Natural Minimal Basis 56.00000 (100.0000% of 56) Natural Rydberg Basis 0.00000 ( 0.0000% of 56) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.81)2p( 1.39) Cl 2 [core]3S( 1.94)3p( 5.33) Cl 3 [core]3S( 1.94)3p( 5.33) Cl 4 [core]3S( 1.94)3p( 5.33) 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 55.62672 0.37328 1 4 0 8 2 1 0.04 2(2) 1.90 55.62672 0.37328 1 4 0 8 2 1 0.04 3(1) 1.80 55.50574 0.49426 1 3 0 9 0 1 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 30.00000 Core 2.00000 (100.000% of 2) Valence Lewis 23.50574 ( 97.941% of 24) ================== ============================ Total Lewis 55.50574 ( 99.117% of 56) ----------------------------------------------------- Valence non-Lewis 0.49426 ( 0.883% of 56) Rydberg non-Lewis 0.00000 ( 0.000% of 56) ================== ============================ Total non-Lewis 0.49426 ( 0.883% of 56) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98642) BD ( 1) B 1 -Cl 2 ( 29.16%) 0.5400* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 -0.5774 0.0000 -0.8165 0.0000 ( 70.84%) 0.8417*Cl 2 s( 9.99%)p 9.01( 90.01%) -0.3161 0.0000 0.9487 0.0000 2. (1.98642) BD ( 1) B 1 -Cl 3 ( 29.16%) 0.5400* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 -0.7071 -0.4082 0.0000 ( 70.84%) 0.8417*Cl 3 s( 9.99%)p 9.01( 90.01%) 0.3161 0.8216 0.4744 0.0000 3. (1.98642) BD ( 1) B 1 -Cl 4 ( 29.16%) 0.5400* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 -0.5774 -0.7071 0.4082 0.0000 ( 70.84%) 0.8417*Cl 4 s( 9.99%)p 9.01( 90.01%) -0.3161 0.8216 -0.4744 0.0000 4. (2.00000) CR ( 1) B 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 5. (0.36295) LP*( 1) B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 6. (1.99908) LP ( 1)Cl 2 s( 90.01%)p 0.11( 9.99%) 0.9487 0.0000 0.3161 0.0000 7. (1.97072) LP ( 2)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 1.0000 0.0000 0.0000 8. (1.87902) LP ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 9. (1.99908) LP ( 1)Cl 3 s( 90.01%)p 0.11( 9.99%) 0.9487 -0.2738 -0.1581 0.0000 10. (1.97072) LP ( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.5000 0.8660 0.0000 11. (1.87902) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 12. (1.99908) LP ( 1)Cl 4 s( 90.01%)p 0.11( 9.99%) 0.9487 0.2738 -0.1581 0.0000 13. (1.97072) LP ( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.5000 0.8660 0.0000 14. (1.87902) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 15. (0.04377) BD*( 1) B 1 -Cl 2 ( 70.84%) 0.8417* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 -0.5774 0.0000 -0.8165 0.0000 ( 29.16%) -0.5400*Cl 2 s( 9.99%)p 9.01( 90.01%) -0.3161 0.0000 0.9487 0.0000 16. (0.04377) BD*( 1) B 1 -Cl 3 ( 70.84%) 0.8417* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 -0.7071 -0.4082 0.0000 ( 29.16%) -0.5400*Cl 3 s( 9.99%)p 9.01( 90.01%) 0.3161 0.8216 0.4744 0.0000 17. (0.04377) BD*( 1) B 1 -Cl 4 ( 70.84%) 0.8417* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 -0.5774 -0.7071 0.4082 0.0000 ( 29.16%) -0.5400*Cl 4 s( 9.99%)p 9.01( 90.01%) -0.3161 0.8216 -0.4744 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 5. LP*( 1) B 1 -- -- 0.0 0.0 -- -- -- -- 7. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 8. LP ( 3)Cl 2 -- -- 0.0 0.0 -- -- -- -- 10. LP ( 2)Cl 3 -- -- 90.0 120.0 -- -- -- -- 11. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 13. LP ( 2)Cl 4 -- -- 90.0 60.0 -- -- -- -- 14. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) B 1 -Cl 2 / 16. BD*( 1) B 1 -Cl 3 2.33 0.67 0.035 1. BD ( 1) B 1 -Cl 2 / 17. BD*( 1) B 1 -Cl 4 2.33 0.67 0.035 2. BD ( 1) B 1 -Cl 3 / 15. BD*( 1) B 1 -Cl 2 2.33 0.67 0.035 2. BD ( 1) B 1 -Cl 3 / 17. BD*( 1) B 1 -Cl 4 2.33 0.67 0.035 3. BD ( 1) B 1 -Cl 4 / 15. BD*( 1) B 1 -Cl 2 2.33 0.67 0.035 3. BD ( 1) B 1 -Cl 4 / 16. BD*( 1) B 1 -Cl 3 2.33 0.67 0.035 7. LP ( 2)Cl 2 / 16. BD*( 1) B 1 -Cl 3 4.82 0.42 0.041 7. LP ( 2)Cl 2 / 17. BD*( 1) B 1 -Cl 4 4.82 0.42 0.041 8. LP ( 3)Cl 2 / 5. LP*( 1) B 1 27.03 0.21 0.071 10. LP ( 2)Cl 3 / 15. BD*( 1) B 1 -Cl 2 4.82 0.42 0.041 10. LP ( 2)Cl 3 / 17. BD*( 1) B 1 -Cl 4 4.82 0.42 0.041 11. LP ( 3)Cl 3 / 5. LP*( 1) B 1 27.03 0.21 0.071 13. LP ( 2)Cl 4 / 15. BD*( 1) B 1 -Cl 2 4.82 0.42 0.041 13. LP ( 2)Cl 4 / 16. BD*( 1) B 1 -Cl 3 4.82 0.42 0.041 14. LP ( 3)Cl 4 / 5. LP*( 1) B 1 27.03 0.21 0.071 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (BCl3) 1. BD ( 1) B 1 -Cl 2 1.98642 -0.60505 16(g),17(g) 2. BD ( 1) B 1 -Cl 3 1.98642 -0.60505 15(g),17(g) 3. BD ( 1) B 1 -Cl 4 1.98642 -0.60505 15(g),16(g) 4. CR ( 1) B 1 2.00000 -6.85223 5. LP*( 1) B 1 0.36295 -0.15689 6. LP ( 1)Cl 2 1.99908 -0.74986 7. LP ( 2)Cl 2 1.97072 -0.36300 16(v),17(v) 8. LP ( 3)Cl 2 1.87902 -0.36375 5(v) 9. LP ( 1)Cl 3 1.99908 -0.74986 10. LP ( 2)Cl 3 1.97072 -0.36300 15(v),17(v) 11. LP ( 3)Cl 3 1.87902 -0.36375 5(v) 12. LP ( 1)Cl 4 1.99908 -0.74986 13. LP ( 2)Cl 4 1.97072 -0.36300 15(v),16(v) 14. LP ( 3)Cl 4 1.87902 -0.36375 5(v) 15. BD*( 1) B 1 -Cl 2 0.04377 0.06083 16. BD*( 1) B 1 -Cl 3 0.04377 0.06083 17. BD*( 1) B 1 -Cl 4 0.04377 0.06083 ------------------------------- Total Lewis 55.50574 ( 99.1174%) Valence non-Lewis 0.49426 ( 0.8826%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 56.00000 (100.0000%) Charge unit 1 0.00000 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 36 NPrTT= 324 LenC2= 37 LenP2D= 324. LDataN: DoStor=T MaxTD1= 5 Len= 102 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 --- -0.0058 -0.0021 -0.0013 17.3548 18.9650 18.9650 Low frequencies --- 213.9472 213.9478 379.7839 Diagonal vibrational polarizability: 10.2816683 10.2817918 8.1918552 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E' E' A2" Frequencies -- 213.9472 213.9478 379.7839 Red. masses -- 31.0417 31.0418 11.7756 Frc consts -- 0.8372 0.8372 1.0007 IR Inten -- 3.8523 3.8524 43.9058 Atom AN X Y Z X Y Z X Y Z 1 5 -0.40 0.00 0.00 0.00 0.40 0.00 0.00 0.00 0.98 2 17 0.57 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.10 3 17 -0.22 -0.46 0.00 0.46 -0.31 0.00 0.00 0.00 -0.10 4 17 -0.22 0.46 0.00 -0.46 -0.31 0.00 0.00 0.00 -0.10 4 5 6 A1' E' E' Frequencies -- 413.3765 931.7740 931.7747 Red. masses -- 34.9689 12.2996 12.2996 Frc consts -- 3.5207 6.2916 6.2916 IR Inten -- 0.0000 258.6366 258.6392 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.97 0.00 0.00 0.00 0.97 0.00 2 17 0.00 0.58 0.00 -0.02 0.00 0.00 0.00 -0.19 0.00 3 17 -0.50 -0.29 0.00 -0.15 -0.08 0.00 -0.08 -0.06 0.00 4 17 0.50 -0.29 0.00 -0.15 0.08 0.00 0.08 -0.06 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Molecular mass: 115.91586 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 655.01854 655.018541310.03708 X -0.22759 0.97376 0.00000 Y 0.97376 0.22759 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13223 0.13223 0.06612 Rotational constants (GHZ): 2.75525 2.75525 1.37763 Zero-point vibrational energy 18450.0 (Joules/Mol) 4.40966 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 307.82 307.82 546.42 594.76 1340.61 (Kelvin) 1340.61 Zero-point correction= 0.007027 (Hartree/Particle) Thermal correction to Energy= 0.011660 Thermal correction to Enthalpy= 0.012604 Thermal correction to Gibbs Free Energy= -0.020959 Sum of electronic and zero-point Energies= -69.432236 Sum of electronic and thermal Energies= -69.427603 Sum of electronic and thermal Enthalpies= -69.426659 Sum of electronic and thermal Free Energies= -69.460222 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.317 13.472 70.639 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.158 Rotational 0.889 2.981 24.261 Vibrational 5.539 7.510 6.220 Vibration 1 0.644 1.820 2.010 Vibration 2 0.644 1.820 2.010 Vibration 3 0.750 1.513 1.040 Vibration 4 0.777 1.441 0.915 Q Log10(Q) Ln(Q) Total Bot 0.436842D+10 9.640324 22.197667 Total V=0 0.745805D+13 12.872626 29.640316 Vib (Bot) 0.199097D-02 -2.700936 -6.219135 Vib (Bot) 1 0.926862D+00 -0.032985 -0.075951 Vib (Bot) 2 0.926859D+00 -0.032986 -0.075954 Vib (Bot) 3 0.476147D+00 -0.322259 -0.742029 Vib (Bot) 4 0.426909D+00 -0.369664 -0.851184 Vib (V=0) 0.339911D+01 0.531365 1.223514 Vib (V=0) 1 0.155313D+01 0.191207 0.440269 Vib (V=0) 2 0.155312D+01 0.191206 0.440268 Vib (V=0) 3 0.119045D+01 0.075710 0.174328 Vib (V=0) 4 0.115746D+01 0.063505 0.146227 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.490534D+08 7.690670 17.708421 Rotational 0.447291D+05 4.650591 10.708380 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 17 0.001421450 -0.000820674 0.000000000 3 17 -0.001421450 -0.000820674 0.000000000 4 17 0.000000000 0.001641349 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001641349 RMS 0.000820674 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 0.30745 Y1 0.00000 0.30745 Z1 0.00000 0.00000 0.05439 X2 -0.14360 0.07121 0.00000 0.16163 Y2 0.07121 -0.06137 0.00000 -0.08006 0.06919 Z2 0.00000 0.00000 -0.01813 0.00000 0.00000 X3 -0.14360 -0.07121 0.00000 -0.01668 -0.00497 Y3 -0.07121 -0.06137 0.00000 0.00497 0.00375 Z3 0.00000 0.00000 -0.01813 0.00000 0.00000 X4 -0.02025 0.00000 0.00000 -0.00136 0.01381 Y4 0.00000 -0.18471 0.00000 0.00387 -0.01157 Z4 0.00000 0.00000 -0.01813 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.00636 X3 0.00000 0.16163 Y3 0.00000 0.08006 0.06919 Z3 0.00588 0.00000 0.00000 0.00636 X4 0.00000 -0.00136 -0.01381 0.00000 0.02297 Y4 0.00000 -0.00387 -0.01157 0.00000 0.00000 Z4 0.00588 0.00000 0.00000 0.00588 0.00000 Y4 Z4 Y4 0.20785 Z4 0.00000 0.00636 Eigenvalues --- 0.05436 0.05436 0.07216 0.22613 0.48407 Eigenvalues --- 0.48407 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 1.79D-09 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 3. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -3.06035 0.00142 0.00000 0.00629 0.00629 -3.05406 Y2 1.76689 -0.00082 0.00000 -0.00363 -0.00363 1.76326 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 3.06035 -0.00142 0.00000 -0.00629 -0.00629 3.05406 Y3 1.76689 -0.00082 0.00000 -0.00363 -0.00363 1.76326 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -3.53379 0.00164 0.00000 0.00726 0.00726 -3.52653 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001641 0.000450 NO RMS Force 0.000821 0.000300 NO Maximum Displacement 0.007258 0.001800 NO RMS Displacement 0.003629 0.001200 NO Predicted change in Energy=-1.787017D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-26|Freq|RB3LYP|LANL2MB|B1Cl3|TWF07|27-Oct-2009|0||# freq b3lyp/lanl2mb geom=connectivity pop=(full,nbo)||BCl3 frequency|| 0,1|B,0.,0.,0.|Cl,-1.6194675013,0.9349999978,0.|Cl,1.6194675013,0.9349 999978,0.|Cl,0.,-1.8699999956,0.||Version=IA32W-G09RevA.02|State=1-A1' |HF=-69.4392634|RMSD=4.712e-009|RMSF=8.207e-004|ZeroPoint=0.0070272|Th ermal=0.01166|Dipole=0.,0.,0.|DipoleDeriv=1.6230592,-0.000004,0.,-0.00 0004,1.6230545,0.,0.,0.,0.6698772,-0.6600501,0.206175,0.,0.206175,-0.4 219798,0.,0.,0.,-0.2232937,-0.660052,-0.2061732,0.,-0.2061728,-0.42198 39,0.,0.,0.,-0.2232927,-0.3029499,0.0000002,0.,-0.0000002,-0.779086,0. ,0.,0.,-0.2232927|Polar=32.0395562,0.0001525,32.0397323,0.,0.,5.105725 9|PG=D03H [O(B1),3C2(Cl1)]|NImag=0||0.30744694,-0.00000028,0.30744662, 0.,0.,0.05438560,-0.14359795,0.07121454,0.,0.16163107,0.07121454,-0.06 136649,0.,-0.08005790,0.06918817,0.,0.,-0.01812863,0.,0.,0.00636019,-0 .14359809,-0.07121461,0.,-0.01667591,-0.00496950,0.,0.16163107,-0.0712 1440,-0.06136641,0.,0.00496950,0.00374851,0.,0.08005790,0.06918817,0., 0.,-0.01812856,0.,0.,0.00588422,0.,0.,0.00636019,-0.02025076,0.0000002 1,0.,-0.00135760,0.01381353,0.,-0.00135760,-0.01381353,0.,0.02296672,0 .,-0.18471374,0.,0.00387453,-0.01156980,0.,-0.00387453,-0.01156980,0., 0.,0.20785252,0.,0.,-0.01812856,0.,0.,0.00588422,0.,0.,0.00588422,0.,0 .,0.00636019||0.,0.,0.,-0.00142145,0.00082067,0.,0.00142145,0.00082067 ,0.,0.,-0.00164135,0.|||@ A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 27 13:58:31 2009.