Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6108. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-May-2018 ****************************************** %chk=H:\Desktop\second_year_lab\ALCL2BRGMG216real2.chk Default route: MaxDisk=10GB ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=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 optimisation -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. -0.5015 Cl 0. 1.79088 -1.58101 Br 0. 0. 1.72211 Cl 0. -1.79088 -1.58101 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 -0.501496 2 17 0 0.000000 1.790875 -1.581014 3 35 0 0.000000 0.000000 1.722112 4 17 0 0.000000 -1.790875 -1.581014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Al 0.000000 2 Cl 2.091074 0.000000 3 Br 2.223608 3.757376 0.000000 4 Cl 2.091074 3.581750 3.757376 0.000000 Stoichiometry AlBrCl2 Framework group C2V[C2(AlBr),SGV(Cl2)] 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 -0.501496 2 17 0 0.000000 1.790875 -1.581014 3 35 0 0.000000 0.000000 1.722112 4 17 0 0.000000 -1.790875 -1.581014 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2530730 1.2182035 0.7906894 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 15 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 40 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 24 symmetry adapted basis functions of B2 symmetry. 87 basis functions, 239 primitive gaussians, 87 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 430.4296629173 Hartrees. 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. NBasis= 87 RedAO= T EigKep= 1.42D-03 NBF= 40 8 15 24 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 40 8 15 24 ExpMin= 5.57D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+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) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=9325697. 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) = -3734.74850554 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 87 NOA= 41 NOB= 41 NVA= 46 NVB= 46 **** Warning!!: The largest alpha MO coefficient is 0.19908241D+02 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=9284975. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.57D-14 8.33D-09 XBig12= 6.25D+01 3.92D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.57D-14 8.33D-09 XBig12= 7.65D+00 7.06D-01. 12 vectors produced by pass 2 Test12= 1.57D-14 8.33D-09 XBig12= 3.45D-01 2.22D-01. 12 vectors produced by pass 3 Test12= 1.57D-14 8.33D-09 XBig12= 1.79D-02 3.94D-02. 12 vectors produced by pass 4 Test12= 1.57D-14 8.33D-09 XBig12= 4.35D-05 1.94D-03. 11 vectors produced by pass 5 Test12= 1.57D-14 8.33D-09 XBig12= 3.34D-07 2.09D-04. 6 vectors produced by pass 6 Test12= 1.57D-14 8.33D-09 XBig12= 9.42D-10 9.33D-06. 2 vectors produced by pass 7 Test12= 1.57D-14 8.33D-09 XBig12= 1.24D-12 2.73D-07. 1 vectors produced by pass 8 Test12= 1.57D-14 8.33D-09 XBig12= 1.41D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 80 with 12 vectors. Isotropic polarizability for W= 0.000000 54.62 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) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (A1) (B2) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.93203-101.55381-101.55381 -61.89485 -56.41232 Alpha occ. eigenvalues -- -56.41056 -56.41035 -56.15518 -9.47241 -9.47240 Alpha occ. eigenvalues -- -8.60505 -7.23275 -7.23273 -7.22850 -7.22849 Alpha occ. eigenvalues -- -7.22765 -7.22765 -6.55428 -6.54808 -6.54700 Alpha occ. eigenvalues -- -4.23591 -2.79201 -2.78773 -2.78762 -2.67081 Alpha occ. eigenvalues -- -2.66914 -2.66828 -2.66333 -2.66330 -0.83990 Alpha occ. eigenvalues -- -0.82759 -0.78638 -0.46521 -0.40247 -0.39396 Alpha occ. eigenvalues -- -0.36546 -0.35034 -0.34601 -0.34287 -0.32882 Alpha occ. eigenvalues -- -0.31793 Alpha virt. eigenvalues -- -0.06342 -0.05502 0.04691 0.05747 0.08446 Alpha virt. eigenvalues -- 0.14484 0.16323 0.16779 0.30799 0.31581 Alpha virt. eigenvalues -- 0.32197 0.34244 0.35519 0.39438 0.42966 Alpha virt. eigenvalues -- 0.44844 0.45512 0.46755 0.46760 0.49699 Alpha virt. eigenvalues -- 0.51234 0.53547 0.54679 0.56622 0.60025 Alpha virt. eigenvalues -- 0.61980 0.62138 0.65725 0.71283 0.85260 Alpha virt. eigenvalues -- 0.85453 0.85603 0.85761 0.92549 0.94966 Alpha virt. eigenvalues -- 0.95547 0.96757 1.02926 1.20762 1.28179 Alpha virt. eigenvalues -- 1.65888 2.04895 4.24277 4.25027 8.71309 Alpha virt. eigenvalues -- 75.37942 Condensed to atoms (all electrons): 1 2 3 4 1 Al 11.260238 0.384567 0.428805 0.384567 2 Cl 0.384567 16.853909 -0.020441 -0.022148 3 Br 0.428805 -0.020441 34.762127 -0.020441 4 Cl 0.384567 -0.022148 -0.020441 16.853909 Mulliken charges: 1 1 Al 0.541824 2 Cl -0.195887 3 Br -0.150050 4 Cl -0.195887 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.541824 2 Cl -0.195887 3 Br -0.150050 4 Cl -0.195887 APT charges: 1 1 Al 1.604301 2 Cl -0.569491 3 Br -0.465320 4 Cl -0.569491 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.604301 2 Cl -0.569491 3 Br -0.465320 4 Cl -0.569491 Electronic spatial extent (au): = 1202.1000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.6909 Tot= 0.6909 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5252 YY= -59.8353 ZZ= -58.2583 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3477 YY= -2.9623 ZZ= -1.3853 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 54.3034 XYY= 0.0000 XXY= 0.0000 XXZ= 13.1992 XZZ= 0.0000 YZZ= 0.0000 YYZ= 18.7806 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -62.4333 YYYY= -556.4543 ZZZZ= -774.1941 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -104.9592 XXZZ= -142.4023 YYZZ= -226.4201 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.304296629173D+02 E-N=-9.759822215908D+03 KE= 3.715167384497D+03 Symmetry A1 KE= 2.459380784548D+03 Symmetry A2 KE= 8.844170459464D+01 Symmetry B1 KE= 3.988799552380D+02 Symmetry B2 KE= 7.684649401161D+02 Exact polarizability: 37.379 0.000 60.237 0.000 0.000 66.235 Approx polarizability: 54.675 0.000 86.448 0.000 0.000 96.223 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 --- -3.3380 -1.9344 -0.0112 -0.0102 0.0085 4.7829 Low frequencies --- 125.0015 137.4966 194.8482 Diagonal vibrational polarizability: 20.9251053 20.4036100 25.1804291 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 B2 A1 B1 Frequencies -- 125.0015 137.4966 194.8480 Red. masses -- 37.5861 39.2490 28.4858 Frc consts -- 0.3460 0.4372 0.6372 IR Inten -- 4.4154 6.7497 29.5207 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.48 0.00 0.00 0.00 -0.25 0.93 0.00 0.00 2 17 0.00 -0.17 0.55 0.00 0.44 0.47 -0.24 0.00 0.00 3 35 0.00 0.32 0.00 0.00 0.00 -0.33 -0.10 0.00 0.00 4 17 0.00 -0.17 -0.55 0.00 -0.44 0.47 -0.24 0.00 0.00 4 5 6 A1 A1 B2 Frequencies -- 322.9793 570.6204 604.2910 Red. masses -- 40.0076 29.6687 29.1996 Frc consts -- 2.4589 5.6917 6.2823 IR Inten -- 3.3068 178.0946 173.6744 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.33 0.00 0.00 0.89 0.00 0.85 0.00 2 17 0.00 0.54 -0.29 0.00 0.24 -0.17 0.00 -0.32 0.19 3 35 0.00 0.00 0.37 0.00 0.00 -0.16 0.00 -0.01 0.00 4 17 0.00 -0.54 -0.29 0.00 -0.24 -0.17 0.00 -0.32 -0.19 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 17 and mass 34.96885 Molecular mass: 175.83758 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 801.013191481.477592282.49078 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 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) 0.10813 0.05846 0.03795 Rotational constants (GHZ): 2.25307 1.21820 0.79069 Zero-point vibrational energy 11694.9 (Joules/Mol) 2.79515 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 179.85 197.83 280.34 464.69 820.99 (Kelvin) 869.44 Zero-point correction= 0.004454 (Hartree/Particle) Thermal correction to Energy= 0.009936 Thermal correction to Enthalpy= 0.010880 Thermal correction to Gibbs Free Energy= -0.026983 Sum of electronic and zero-point Energies= -3734.744051 Sum of electronic and thermal Energies= -3734.738570 Sum of electronic and thermal Enthalpies= -3734.737626 Sum of electronic and thermal Free Energies= -3734.775488 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.235 15.400 79.688 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.400 Rotational 0.889 2.981 28.006 Vibrational 4.457 9.438 10.282 Vibration 1 0.610 1.928 3.022 Vibration 2 0.614 1.916 2.838 Vibration 3 0.636 1.847 2.181 Vibration 4 0.708 1.629 1.295 Vibration 5 0.927 1.095 0.503 Vibration 6 0.963 1.023 0.442 Q Log10(Q) Ln(Q) Total Bot 0.257694D+13 12.411105 28.577625 Total V=0 0.288378D+15 14.459963 33.295294 Vib (Bot) 0.954539D-01 -1.020206 -2.349112 Vib (Bot) 1 0.163291D+01 0.212962 0.490363 Vib (Bot) 2 0.147983D+01 0.170212 0.391929 Vib (Bot) 3 0.102533D+01 0.010864 0.025014 Vib (Bot) 4 0.580987D+00 -0.235834 -0.543028 Vib (Bot) 5 0.269551D+00 -0.569360 -1.310999 Vib (Bot) 6 0.246008D+00 -0.609051 -1.402391 Vib (V=0) 0.106820D+02 1.028651 2.368557 Vib (V=0) 1 0.220775D+01 0.343949 0.791972 Vib (V=0) 2 0.206202D+01 0.314293 0.723686 Vib (V=0) 3 0.164075D+01 0.215041 0.495151 Vib (V=0) 4 0.126652D+01 0.102610 0.236269 Vib (V=0) 5 0.106803D+01 0.028583 0.065815 Vib (V=0) 6 0.105724D+01 0.024175 0.055665 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.916480D+08 7.962123 18.333465 Rotational 0.294570D+06 5.469188 12.593271 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.000028384 2 17 0.000000000 0.000020711 -0.000013222 3 35 0.000000000 0.000000000 -0.000001941 4 17 0.000000000 -0.000020711 -0.000013222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028384 RMS 0.000012965 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 0.03199 Y1 0.00000 0.25158 Z1 0.00000 0.00000 0.25067 X2 -0.01080 0.00000 0.00000 0.00366 Y2 0.00000 -0.12098 0.06682 0.00000 0.13082 Z2 0.00000 0.06713 -0.05185 0.00000 -0.07164 X3 -0.01040 0.00000 0.00000 0.00351 0.00000 Y3 0.00000 -0.00962 0.00000 0.00000 -0.00020 Z3 0.00000 0.00000 -0.14696 0.00000 0.00300 X4 -0.01080 0.00000 0.00000 0.00363 0.00000 Y4 0.00000 -0.12098 -0.06682 0.00000 -0.00964 Z4 0.00000 -0.06713 -0.05185 0.00000 0.00183 Z2 X3 Y3 Z3 X4 Z2 0.05513 X3 0.00000 0.00337 Y3 0.00634 0.00000 0.01001 Z3 -0.00617 0.00000 0.00000 0.15931 X4 0.00000 0.00351 0.00000 0.00000 0.00366 Y4 -0.00183 0.00000 -0.00020 -0.00300 0.00000 Z4 0.00289 0.00000 -0.00634 -0.00617 0.00000 Y4 Z4 Y4 0.13082 Z4 0.07164 0.05513 ITU= 0 Eigenvalues --- 0.02448 0.02854 0.04210 0.17718 0.39236 Eigenvalues --- 0.40880 Angle between quadratic step and forces= 22.60 degrees. ClnCor: largest displacement from symmetrization is 4.11D-13 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.26D-29 for atom 1. TrRot= 0.000000 0.000000 0.000003 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 -0.94769 0.00003 0.00000 0.00007 0.00007 -0.94762 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 3.38426 0.00002 0.00000 0.00008 0.00008 3.38435 Z2 -2.98768 -0.00001 0.00000 -0.00006 -0.00006 -2.98774 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 3.25432 0.00000 0.00000 0.00004 0.00005 3.25437 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -3.38426 -0.00002 0.00000 -0.00008 -0.00008 -3.38435 Z4 -2.98768 -0.00001 0.00000 -0.00006 -0.00006 -2.98774 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000083 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-3.472099D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RB3LYP|6-31G(d,p)|Al1Br1Cl2|GMG216 |07-May-2018|0||# freq b3lyp/6-31g(d,p) geom=connectivity||AlCl2Br opt imisation||0,1|Al,0.,0.,-0.501496|Cl,0.,1.790875,-1.581014|Br,0.,0.,1. 722112|Cl,0.,-1.790875,-1.581014||Version=EM64W-G09RevD.01|State=1-A1| HF=-3734.7485055|RMSD=4.833e-009|RMSF=1.296e-005|ZeroPoint=0.0044544|T hermal=0.0099357|Dipole=0.,0.,0.2718161|DipoleDeriv=0.8159489,0.,0.,0. ,1.9300063,0.,0.,0.,2.0669472,-0.2964234,0.,0.,0.,-0.8260416,0.291791, 0.,0.2851948,-0.5860065,-0.2231021,0.,0.,0.,-0.2779231,0.,0.,0.,-0.894 9342,-0.2964234,0.,0.,0.,-0.8260416,-0.291791,0.,-0.2851948,-0.5860065 |Polar=37.3787422,0.,60.2371464,0.,0.,66.2353667|PG=C02V [C2(Al1Br1),S GV(Cl2)]|NImag=0||0.03198837,0.,0.25157877,0.,0.,0.25067338,-0.0107956 0,0.,0.,0.00365714,0.,-0.12097961,0.06681898,0.,0.13081712,0.,0.067126 76,-0.05185471,0.,-0.07164235,0.05513300,-0.01039717,0.,0.,0.00351159, 0.,0.,0.00337401,0.,-0.00961955,0.,0.,-0.00019682,0.00634270,0.,0.0100 1319,0.,0.,-0.14696396,0.,0.00299626,-0.00617232,0.,0.,0.15930861,-0.0 1079560,0.,0.,0.00362687,0.,0.,0.00351159,0.,0.,0.00365714,0.,-0.12097 961,-0.06681898,0.,-0.00964069,-0.00182711,0.,-0.00019682,-0.00299626, 0.,0.13081712,0.,-0.06712676,-0.05185471,0.,0.00182711,0.00289404,0.,- 0.00634270,-0.00617233,0.,0.07164235,0.05513300||0.,0.,-0.00002838,0., -0.00002071,0.00001322,0.,0.,0.00000194,0.,0.00002071,0.00001322|||@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon May 07 13:28:28 2018.