Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8396. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %chk=\\icnas2.cc.ic.ac.uk\ch1516\Desktop\3rdyearlab\chk.chk Default route: MaxDisk=10GB ------------------------------------------------------ # freq b3lyp/gen geom=connectivity gfinput pseudo=read ------------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------ alcl2br freq ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. 0.43491 Br 0. -1.97026 -0.69404 Br 0. 1.97026 -0.69404 Cl 0. 0. 2.52523 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 13 0 0.000000 0.000000 0.434905 2 35 0 0.000000 -1.970259 -0.694037 3 35 0 0.000000 1.970259 -0.694037 4 17 0 0.000000 0.000000 2.525225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Br 2.270778 0.000000 3 Br 2.270778 3.940518 0.000000 4 Cl 2.090320 3.774330 3.774330 0.000000 Stoichiometry AlBr2Cl Framework group C2V[C2(AlCl),SGV(Br2)] Deg. of freedom 3 Full point group C2V NOp 4 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 13 0 0.000000 0.000000 0.434905 2 35 0 0.000000 1.970259 -0.694037 3 35 0 0.000000 -1.970259 -0.694037 4 17 0 0.000000 0.000000 2.525225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6640283 0.8248266 0.5514724 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 3 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 26 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 10 symmetry adapted cartesian basis functions of B1 symmetry. There are 14 symmetry adapted cartesian basis functions of B2 symmetry. There are 24 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 10 symmetry adapted basis functions of B1 symmetry. There are 14 symmetry adapted basis functions of B2 symmetry. 52 basis functions, 128 primitive gaussians, 54 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 138.3092782236 Hartrees. Warning! Br atom 2 may be hypervalent but has no d functions. Warning! Br atom 3 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1151 LenC2= 171 LenP2D= 1002. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 52 RedAO= T EigKep= 6.46D-02 NBF= 24 4 10 14 NBsUse= 52 1.00D-06 EigRej= -1.00D+00 NBFU= 24 4 10 14 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1855703. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -729.158238618 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0273 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 52 NBasis= 52 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 52 NOA= 22 NOB= 22 NVA= 30 NVB= 30 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1151 LenC2= 171 LenP2D= 1002. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1827585. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 5.50D-15 8.33D-09 XBig12= 7.40D+01 4.36D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 5.50D-15 8.33D-09 XBig12= 7.08D+00 7.33D-01. 12 vectors produced by pass 2 Test12= 5.50D-15 8.33D-09 XBig12= 7.16D-02 1.10D-01. 12 vectors produced by pass 3 Test12= 5.50D-15 8.33D-09 XBig12= 3.03D-04 7.25D-03. 12 vectors produced by pass 4 Test12= 5.50D-15 8.33D-09 XBig12= 1.87D-06 5.21D-04. 8 vectors produced by pass 5 Test12= 5.50D-15 8.33D-09 XBig12= 9.47D-09 3.76D-05. 4 vectors produced by pass 6 Test12= 5.50D-15 8.33D-09 XBig12= 1.73D-11 1.20D-06. 1 vectors produced by pass 7 Test12= 5.50D-15 8.33D-09 XBig12= 3.49D-14 5.15D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 73 with 12 vectors. Isotropic polarizability for W= 0.000000 55.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.54059 -56.14827 -9.47454 -7.23412 -7.22982 Alpha occ. eigenvalues -- -7.22898 -4.24016 -2.79538 -2.79176 -2.79125 Alpha occ. eigenvalues -- -0.84017 -0.78725 -0.77779 -0.46257 -0.39688 Alpha occ. eigenvalues -- -0.38630 -0.36422 -0.34836 -0.33393 -0.33065 Alpha occ. eigenvalues -- -0.32318 -0.31185 Alpha virt. eigenvalues -- -0.07703 -0.06426 0.04407 0.04860 0.08529 Alpha virt. eigenvalues -- 0.14448 0.16032 0.17058 0.33755 0.36806 Alpha virt. eigenvalues -- 0.36976 0.38821 0.38829 0.46765 0.48204 Alpha virt. eigenvalues -- 0.49063 0.51733 0.55458 0.55509 0.57381 Alpha virt. eigenvalues -- 0.62107 0.62228 0.65914 0.85030 0.85252 Alpha virt. eigenvalues -- 0.92852 0.93874 1.23069 19.02644 19.06306 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.290968 0.411834 0.411834 0.378065 2 Br 0.411834 6.783685 -0.019162 -0.019090 3 Br 0.411834 -0.019162 6.783685 -0.019090 4 Cl 0.378065 -0.019090 -0.019090 16.852885 Mulliken charges: 1 1 Al 0.507300 2 Br -0.157265 3 Br -0.157265 4 Cl -0.192769 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.507300 2 Br -0.157265 3 Br -0.157265 4 Cl -0.192769 APT charges: 1 1 Al 1.620247 2 Br -0.519244 3 Br -0.519244 4 Cl -0.581760 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.620247 2 Br -0.519244 3 Br -0.519244 4 Cl -0.581760 Electronic spatial extent (au): = 742.0672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0989 Tot= 0.0989 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5401 YY= -59.9513 ZZ= -59.6826 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8513 YY= -2.5600 ZZ= -2.2913 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -54.1028 XYY= 0.0000 XXY= 0.0000 XXZ= -14.3969 XZZ= 0.0000 YZZ= 0.0000 YYZ= -16.3582 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -71.7305 YYYY= -781.6723 ZZZZ= -668.3011 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -145.7460 XXZZ= -123.6211 YYZZ= -238.8189 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.383092782236D+02 E-N=-2.000523430447D+03 KE= 7.097977261629D+02 Symmetry A1 KE= 5.730627410041D+02 Symmetry A2 KE= 1.299615715729D+00 Symmetry B1 KE= 6.634713801812D+01 Symmetry B2 KE= 6.908823142501D+01 Exact polarizability: 32.972 0.000 72.240 0.000 0.000 60.548 Approx polarizability: 40.768 0.000 100.813 0.000 0.000 81.671 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 171 NPrTT= 1151 LenC2= 171 LenP2D= 1002. 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 --- -4.5121 -3.5914 -1.7403 0.0018 0.0024 0.0025 Low frequencies --- 98.2863 117.8524 173.2027 Diagonal vibrational polarizability: 25.6226824 28.2773825 24.3439686 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 A1 B2 B1 Frequencies -- 98.2863 117.8520 173.2027 Red. masses -- 54.4151 43.4884 28.6799 Frc consts -- 0.3097 0.3559 0.5069 IR Inten -- 3.3480 5.0972 28.5628 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.50 0.00 -0.25 0.00 0.95 0.00 0.00 2 35 0.00 0.45 0.20 0.00 -0.15 0.28 -0.11 0.00 0.00 3 35 0.00 -0.45 0.20 0.00 -0.15 -0.28 -0.11 0.00 0.00 4 17 0.00 0.00 -0.51 0.00 0.86 0.00 -0.26 0.00 0.00 4 5 6 A1 B2 A1 Frequencies -- 264.6108 495.6030 582.4790 Red. masses -- 48.9409 30.3367 29.4183 Frc consts -- 2.0190 4.3902 5.8807 IR Inten -- 2.7693 167.9497 175.9096 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.38 0.00 0.97 0.00 0.00 0.00 0.86 2 35 0.00 -0.35 0.22 0.00 -0.16 0.08 0.00 0.05 -0.03 3 35 0.00 0.35 0.22 0.00 -0.16 -0.08 0.00 -0.05 -0.03 4 17 0.00 0.00 -0.72 0.00 -0.03 0.00 0.00 0.00 -0.51 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 17 and mass 34.96885 Molecular mass: 219.78707 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1084.561602188.025073272.58667 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07986 0.03959 0.02647 Rotational constants (GHZ): 1.66403 0.82483 0.55147 Zero-point vibrational energy 10359.9 (Joules/Mol) 2.47607 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.41 169.56 249.20 380.72 713.06 (Kelvin) 838.06 Zero-point correction= 0.003946 (Hartree/Particle) Thermal correction to Energy= 0.009685 Thermal correction to Enthalpy= 0.010629 Thermal correction to Gibbs Free Energy= -0.028770 Sum of electronic and zero-point Energies= -729.154293 Sum of electronic and thermal Energies= -729.148554 Sum of electronic and thermal Enthalpies= -729.147610 Sum of electronic and thermal Free Energies= -729.187009 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.077 15.789 82.923 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.065 Rotational 0.889 2.981 29.053 Vibrational 4.300 9.827 11.805 Vibration 1 0.604 1.950 3.488 Vibration 2 0.608 1.935 3.135 Vibration 3 0.627 1.875 2.400 Vibration 4 0.671 1.738 1.631 Vibration 5 0.851 1.260 0.669 Vibration 6 0.939 1.069 0.481 Q Log10(Q) Ln(Q) Total Bot 0.171187D+14 13.233472 30.471195 Total V=0 0.111799D+16 15.048439 34.650311 Vib (Bot) 0.267977D+00 -0.571902 -1.316853 Vib (Bot) 1 0.208875D+01 0.319886 0.736565 Vib (Bot) 2 0.173487D+01 0.239268 0.550934 Vib (Bot) 3 0.116230D+01 0.065319 0.150401 Vib (Bot) 4 0.732351D+00 -0.135280 -0.311495 Vib (Bot) 5 0.332914D+00 -0.477667 -1.099870 Vib (Bot) 6 0.260960D+00 -0.583426 -1.343389 Vib (V=0) 0.175011D+02 1.243065 2.862264 Vib (V=0) 1 0.264776D+01 0.422878 0.973713 Vib (V=0) 2 0.230549D+01 0.362763 0.835292 Vib (V=0) 3 0.176528D+01 0.246815 0.568311 Vib (V=0) 4 0.138676D+01 0.142000 0.326968 Vib (V=0) 5 0.110069D+01 0.041666 0.095940 Vib (V=0) 6 0.106400D+01 0.026943 0.062039 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.128073D+09 8.107458 18.668113 Rotational 0.498787D+06 5.697915 13.119935 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.000186362 2 35 0.000000000 -0.000031345 -0.000062052 3 35 0.000000000 0.000031345 -0.000062052 4 17 0.000000000 0.000000000 -0.000062259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186362 RMS 0.000063425 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 0.02625 Y1 0.00000 0.20904 Z1 0.00000 0.00000 0.24032 X2 -0.00853 0.00000 0.00000 0.00276 Y2 0.00000 -0.09915 -0.05153 0.00000 0.10609 Z2 0.00000 -0.05109 -0.03824 0.00000 0.05571 X3 -0.00853 0.00000 0.00000 0.00277 0.00000 Y3 0.00000 -0.09915 0.05153 0.00000 -0.00675 Z3 0.00000 0.05109 -0.03824 0.00000 -0.00143 X4 -0.00919 0.00000 0.00000 0.00300 0.00000 Y4 0.00000 -0.01073 0.00000 0.00000 -0.00018 Z4 0.00000 0.00000 -0.16384 0.00000 -0.00274 Z2 X3 Y3 Z3 X4 Z2 0.04120 X3 0.00000 0.00276 Y3 0.00143 0.00000 0.10609 Z3 0.00203 0.00000 -0.05571 0.04120 X4 0.00000 0.00300 0.00000 0.00000 0.00319 Y4 -0.00605 0.00000 -0.00018 0.00605 0.00000 Z4 -0.00499 0.00000 0.00274 -0.00499 0.00000 Y4 Z4 Y4 0.01110 Z4 0.00000 0.17382 ITU= 0 Eigenvalues --- 0.02126 0.02434 0.03439 0.15369 0.32921 Eigenvalues --- 0.39216 Angle between quadratic step and forces= 62.10 degrees. ClnCor: largest displacement from symmetrization is 1.52D-11 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.96D-28 for atom 1. TrRot= 0.000000 0.000000 0.000234 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 0.82185 0.00019 0.00000 0.00131 0.00155 0.82340 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -3.72325 -0.00003 0.00000 0.00108 0.00108 -3.72217 Z2 -1.31154 -0.00006 0.00000 -0.00154 -0.00130 -1.31284 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 3.72325 0.00003 0.00000 -0.00108 -0.00108 3.72217 Z3 -1.31154 -0.00006 0.00000 -0.00154 -0.00130 -1.31284 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 4.77198 -0.00006 0.00000 0.00082 0.00106 4.77304 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.001546 0.001800 YES RMS Displacement 0.000877 0.001200 YES Predicted change in Energy=-1.580250D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-108|Freq|RB3LYP|Gen|Al1Br2Cl1|CH1516|17-May -2018|0||# freq b3lyp/gen geom=connectivity gfinput pseudo=read||alcl2 br freq||0,1|Al,0.,0.,0.434905|Br,0.,-1.970259,-0.694037|Br,0.,1.97025 9,-0.694037|Cl,0.,0.,2.525225||Version=EM64W-G09RevD.01|State=1-A1|HF= -729.1582386|RMSD=5.336e-009|RMSF=6.343e-005|ZeroPoint=0.0039459|Therm al=0.0096848|Dipole=0.,0.,0.0389278|DipoleDeriv=0.8239343,0.,0.,0.,2.0 404055,0.,0.,0.,1.9964025,-0.2707054,0.,0.,0.,-0.8181936,-0.232947,0., -0.2491303,-0.4688327,-0.2707054,0.,0.,0.,-0.8181935,0.232947,0.,0.249 1302,-0.4688327,-0.2825234,0.,0.,0.,-0.4040184,0.,0.,0.,-1.058737|Pola r=32.9719906,0.,72.2404181,0.,0.,60.5478357|PG=C02V [C2(Al1Cl1),SGV(Br 2)]|NImag=0||0.02625408,0.,0.20904441,0.,0.,0.24032062,-0.00853234,0., 0.,0.00276277,0.,-0.09915484,-0.05153298,0.,0.10608514,0.,-0.05109404, -0.03824199,0.,0.05570894,0.04120449,-0.00853234,0.,0.,0.00277182,0.,0 .,0.00276277,0.,-0.09915484,0.05153298,0.,-0.00674679,0.00143430,0.,0. 10608514,0.,0.05109404,-0.03824199,0.,-0.00143430,0.00202674,0.,-0.055 70894,0.04120449,-0.00918940,0.,0.,0.00299776,0.,0.,0.00299776,0.,0.,0 .00319388,0.,-0.01073473,0.,0.,-0.00018351,-0.00604920,0.,-0.00018351, 0.00604920,0.,0.01110175,0.,0.,-0.16383665,0.,-0.00274165,-0.00498924, 0.,0.00274166,-0.00498924,0.,0.,0.17381512||0.,0.,-0.00018636,0.,0.000 03135,0.00006205,0.,-0.00003135,0.00006205,0.,0.,0.00006226|||@ IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 15:52:11 2018.