Entering Link 1 = C:\G03W\l1.exe PID= 2248. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 14-Mar-2011 ****************************************** ------------------------------------ # freq b3lyp/6-31g geom=connectivity ------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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; -------------------- Al2Cl4Me2 trans freq -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.70047 -0.52301 0.00001 Cl -0.00002 -0.00008 -1.65959 Al 1.70057 0.52304 -0.00001 Cl -0.00002 -0.00009 1.65959 Cl -3.12174 1.15533 -0.00001 C -2.15687 -2.4173 0.00001 H -2.74905 -2.66814 -0.88736 H -1.2524 -3.03437 -0.00037 H -2.7484 -2.66829 0.88778 Cl 3.12185 -1.15525 -0.00001 C 2.15661 2.41742 0.00003 H 2.74856 2.66841 -0.88746 H 1.25204 3.03435 -0.00011 H 2.7483 2.66843 0.88767 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 -1.700472 -0.523009 0.000008 2 17 0 -0.000017 -0.000082 -1.659588 3 13 0 1.700568 0.523041 -0.000006 4 17 0 -0.000023 -0.000090 1.659585 5 17 0 -3.121739 1.155334 -0.000012 6 6 0 -2.156874 -2.417302 0.000011 7 1 0 -2.749050 -2.668140 -0.887360 8 1 0 -1.252395 -3.034370 -0.000371 9 1 0 -2.748395 -2.668291 0.887777 10 17 0 3.121854 -1.155250 -0.000009 11 6 0 2.156610 2.417420 0.000027 12 1 0 2.748557 2.668407 -0.887459 13 1 0 1.252041 3.034345 -0.000109 14 1 0 2.748304 2.668432 0.887674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.432953 0.000000 3 Al 3.558271 2.433076 0.000000 4 Cl 2.432934 3.319173 2.433088 0.000000 5 Cl 2.199281 3.719452 4.863583 3.719459 0.000000 6 C 1.948499 3.639952 4.850307 3.639932 3.700634 7 H 2.547258 3.907947 5.547083 4.600279 3.942745 8 H 2.551021 3.678091 4.623328 3.678416 4.587817 9 H 2.547256 4.600216 5.546713 3.907497 3.943053 10 Cl 4.863595 3.719502 2.199253 3.719511 6.657421 11 C 4.850073 3.640011 1.948498 3.639994 5.427138 12 H 5.546764 3.907899 2.547243 4.600326 6.126771 13 H 4.622997 3.678215 2.551044 3.678321 4.760319 14 H 5.546607 4.600302 2.547239 3.907705 6.126570 6 7 8 9 10 6 C 0.000000 7 H 1.095910 0.000000 8 H 1.094923 1.777878 0.000000 9 H 1.095911 1.775137 1.777874 0.000000 10 Cl 5.427499 6.127295 4.760793 6.126768 0.000000 11 C 6.479250 7.121508 6.429878 7.121210 3.700766 12 H 7.121467 7.661750 7.022550 7.864368 3.943003 13 H 6.429709 7.022413 6.565173 7.022242 4.587909 14 H 7.121335 7.864518 7.022547 7.661221 3.943103 11 12 13 14 11 C 0.000000 12 H 1.095914 0.000000 13 H 1.094916 1.777881 0.000000 14 H 1.095913 1.775133 1.777879 0.000000 Stoichiometry C2H6Al2Cl4 Framework group C1[X(C2H6Al2Cl4)] Deg. of freedom 36 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.700472 -0.523009 -0.000008 2 17 0 0.000017 -0.000082 1.659588 3 13 0 -1.700568 0.523041 0.000006 4 17 0 0.000023 -0.000090 -1.659585 5 17 0 3.121739 1.155334 0.000012 6 6 0 2.156874 -2.417302 -0.000011 7 1 0 2.749050 -2.668140 0.887360 8 1 0 1.252395 -3.034370 0.000371 9 1 0 2.748395 -2.668291 -0.887777 10 17 0 -3.121854 -1.155250 0.000009 11 6 0 -2.156610 2.417420 -0.000027 12 1 0 -2.748557 2.668407 0.887459 13 1 0 -1.252041 3.034345 0.000109 14 1 0 -2.748304 2.668432 -0.887674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0337643 0.4278409 0.3952895 Standard basis: 6-31G (6D, 7F) There are 108 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. 108 basis functions, 344 primitive gaussians, 108 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 872.3096981488 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (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) (A) (A) (A) (A) (A) (A) (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) (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2405.69133368 A.U. after 13 cycles Convg = 0.6545D-08 -V/T = 2.0022 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 108 NOA= 56 NOB= 56 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 45 IRICut= 45 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 45 degrees of freedom in the 1st order CPHF. 42 vectors were produced by pass 0. AX will form 42 AO Fock derivatives at one time. 42 vectors were produced by pass 1. 42 vectors were produced by pass 2. 42 vectors were produced by pass 3. 42 vectors were produced by pass 4. 18 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.03D-15 Conv= 1.00D-12. Inverted reduced A of dimension 231 with in-core refinement. Isotropic polarizability for W= 0.000000 103.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 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) (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) (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) (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 -- -101.56328-101.56326-101.52118-101.52116 -56.15282 Alpha occ. eigenvalues -- -56.15279 -10.19418 -10.19416 -9.49702 -9.49695 Alpha occ. eigenvalues -- -9.45483 -9.45480 -7.25563 -7.25561 -7.25393 Alpha occ. eigenvalues -- -7.25391 -7.25012 -7.25008 -7.21530 -7.21528 Alpha occ. eigenvalues -- -7.20896 -7.20894 -7.20878 -7.20875 -4.24341 Alpha occ. eigenvalues -- -4.24339 -2.79713 -2.79711 -2.79695 -2.79693 Alpha occ. eigenvalues -- -2.79286 -2.79284 -0.87410 -0.85255 -0.81958 Alpha occ. eigenvalues -- -0.81789 -0.71637 -0.71550 -0.48232 -0.46602 Alpha occ. eigenvalues -- -0.43881 -0.43300 -0.43161 -0.42961 -0.41102 Alpha occ. eigenvalues -- -0.39588 -0.39266 -0.37655 -0.36872 -0.36419 Alpha occ. eigenvalues -- -0.35319 -0.33524 -0.33263 -0.32626 -0.32483 Alpha occ. eigenvalues -- -0.32137 Alpha virt. eigenvalues -- -0.05922 -0.03962 -0.03730 0.00869 0.01836 Alpha virt. eigenvalues -- 0.01849 0.04174 0.05410 0.10228 0.10869 Alpha virt. eigenvalues -- 0.11267 0.11819 0.13337 0.17488 0.18970 Alpha virt. eigenvalues -- 0.19020 0.19026 0.19807 0.22168 0.22238 Alpha virt. eigenvalues -- 0.27356 0.29432 0.38004 0.42157 0.43470 Alpha virt. eigenvalues -- 0.44844 0.45147 0.47851 0.53852 0.54187 Alpha virt. eigenvalues -- 0.54700 0.58137 0.59049 0.59485 0.59501 Alpha virt. eigenvalues -- 0.61573 0.62044 0.64019 0.64831 0.66675 Alpha virt. eigenvalues -- 0.71978 0.73488 0.78958 0.81554 0.92869 Alpha virt. eigenvalues -- 0.94291 0.95000 0.95692 1.00711 1.02287 Alpha virt. eigenvalues -- 1.13189 1.13550 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.267555 0.125635 -0.027482 0.125634 0.313429 0.358640 2 Cl 0.125635 17.268809 0.125634 -0.053690 -0.023250 -0.019304 3 Al -0.027482 0.125634 11.267516 0.125632 -0.001301 -0.000311 4 Cl 0.125634 -0.053690 0.125632 17.268812 -0.023250 -0.019304 5 Cl 0.313429 -0.023250 -0.001301 -0.023250 17.090737 -0.017867 6 C 0.358640 -0.019304 -0.000311 -0.019304 -0.017867 5.377227 7 H -0.020103 -0.000044 0.000049 0.000259 -0.000552 0.362874 8 H -0.010891 -0.000360 -0.000722 -0.000360 0.000161 0.359220 9 H -0.020101 0.000259 0.000049 -0.000045 -0.000552 0.362875 10 Cl -0.001300 -0.023246 0.313429 -0.023245 -0.000004 -0.000011 11 C -0.000310 -0.019300 0.358632 -0.019300 -0.000011 -0.000001 12 H 0.000049 -0.000045 -0.020103 0.000259 0.000000 0.000000 13 H -0.000722 -0.000361 -0.010889 -0.000361 0.000014 0.000000 14 H 0.000049 0.000259 -0.020103 -0.000045 0.000000 0.000000 7 8 9 10 11 12 1 Al -0.020103 -0.010891 -0.020101 -0.001300 -0.000310 0.000049 2 Cl -0.000044 -0.000360 0.000259 -0.023246 -0.019300 -0.000045 3 Al 0.000049 -0.000722 0.000049 0.313429 0.358632 -0.020103 4 Cl 0.000259 -0.000360 -0.000045 -0.023245 -0.019300 0.000259 5 Cl -0.000552 0.000161 -0.000552 -0.000004 -0.000011 0.000000 6 C 0.362874 0.359220 0.362875 -0.000011 -0.000001 0.000000 7 H 0.504423 -0.021501 -0.020380 0.000000 0.000000 0.000000 8 H -0.021501 0.493277 -0.021502 0.000014 0.000000 0.000000 9 H -0.020380 -0.021502 0.504421 0.000000 0.000000 0.000000 10 Cl 0.000000 0.000014 0.000000 17.090688 -0.017860 -0.000552 11 C 0.000000 0.000000 0.000000 -0.017860 5.377225 0.362873 12 H 0.000000 0.000000 0.000000 -0.000552 0.362873 0.504419 13 H 0.000000 0.000000 0.000000 0.000161 0.359227 -0.021500 14 H 0.000000 0.000000 0.000000 -0.000552 0.362873 -0.020380 13 14 1 Al -0.000722 0.000049 2 Cl -0.000361 0.000259 3 Al -0.010889 -0.020103 4 Cl -0.000361 -0.000045 5 Cl 0.000014 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 Cl 0.000161 -0.000552 11 C 0.359227 0.362873 12 H -0.021500 -0.020380 13 H 0.493244 -0.021500 14 H -0.021500 0.504418 Mulliken atomic charges: 1 1 Al 0.889918 2 Cl -0.380996 3 Al 0.889972 4 Cl -0.380996 5 Cl -0.337554 6 C -0.764039 7 H 0.194976 8 H 0.202665 9 H 0.194976 10 Cl -0.337522 11 C -0.764048 12 H 0.194981 13 H 0.202687 14 H 0.194981 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 0.889918 2 Cl -0.380996 3 Al 0.889972 4 Cl -0.380996 5 Cl -0.337554 6 C -0.171422 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 Cl -0.337522 11 C -0.171399 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Al 1.654672 2 Cl -0.776296 3 Al 1.654684 4 Cl -0.776298 5 Cl -0.595290 6 C -0.414435 7 H 0.041500 8 H 0.048310 9 H 0.041502 10 Cl -0.595261 11 C -0.414425 12 H 0.041503 13 H 0.048329 14 H 0.041504 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.654672 2 Cl -0.776296 3 Al 1.654684 4 Cl -0.776298 5 Cl -0.595290 6 C -0.283122 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 Cl -0.595261 11 C -0.283089 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2934.5308 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0014 Y= 0.0004 Z= -0.0001 Tot= 0.0015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -101.4771 YY= -90.2762 ZZ= -95.1770 XY= -16.5181 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8337 YY= 5.3672 ZZ= 0.4665 XY= -16.5181 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0092 YYY= 0.0025 ZZZ= -0.0012 XYY= -0.0048 XXY= 0.0002 XXZ= 0.0007 XZZ= -0.0014 YZZ= 0.0009 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2693.5548 YYYY= -920.0891 ZZZZ= -581.0765 XXXY= -110.7103 XXXZ= 0.0026 YYYX= -0.7655 YYYZ= -0.0001 ZZZX= -0.0011 ZZZY= 0.0014 XXYY= -577.5898 XXZZ= -484.1108 YYZZ= -244.6361 XXYZ= -0.0005 YYXZ= -0.0008 ZZXY= -9.2028 N-N= 8.723096981488D+02 E-N=-7.461336035209D+03 KE= 2.400348281190D+03 Exact polarizability: 122.679 2.134 106.518 0.000 0.000 79.912 Approx polarizability: 147.374 13.676 136.678 0.000 0.000 110.857 Full mass-weighted force constant matrix: Low frequencies --- -0.0004 0.0017 0.0039 3.7234 8.9670 11.4244 Low frequencies --- 18.8282 63.2763 77.7815 Diagonal vibrational polarizability: 249.7071847 52.3924709 61.8631217 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 -- 18.8282 63.2763 77.7708 Red. masses -- 8.4077 4.5872 1.1057 Frc consts -- 0.0018 0.0108 0.0039 IR Inten -- 2.0068 3.0372 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.05 0.01 0.00 0.00 0.00 -0.04 0.00 0.00 0.01 2 17 0.00 0.18 0.00 0.00 0.00 -0.04 0.00 0.03 0.00 3 13 -0.05 0.01 0.00 0.00 0.00 -0.04 0.00 0.00 -0.01 4 17 0.00 0.18 0.00 0.00 0.00 -0.04 0.00 -0.03 0.00 5 17 0.15 -0.16 0.00 0.00 0.00 0.18 0.00 0.00 0.02 6 6 -0.27 -0.05 0.00 0.00 0.00 -0.24 0.00 0.00 -0.03 7 1 -0.30 -0.12 0.00 0.20 -0.06 -0.39 0.35 0.06 -0.25 8 1 -0.35 0.06 0.00 0.00 0.00 -0.08 0.00 0.00 0.36 9 1 -0.30 -0.12 0.00 -0.20 0.06 -0.39 -0.35 -0.06 -0.25 10 17 0.15 -0.16 0.00 0.00 0.00 0.18 0.00 0.00 -0.02 11 6 -0.27 -0.05 0.00 0.00 0.00 -0.24 0.00 0.00 0.03 12 1 -0.30 -0.12 0.00 -0.20 0.06 -0.39 0.35 0.06 0.25 13 1 -0.35 0.06 0.00 0.00 0.00 -0.08 0.00 0.00 -0.36 14 1 -0.30 -0.12 0.00 0.20 -0.06 -0.39 -0.35 -0.06 0.25 4 5 6 A A A Frequencies -- 79.9298 91.8474 108.0061 Red. masses -- 1.1185 9.8016 5.3033 Frc consts -- 0.0042 0.0487 0.0364 IR Inten -- 0.4383 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.01 0.11 0.08 0.00 0.00 0.00 0.00 2 17 0.00 0.00 -0.02 0.00 0.00 -0.06 -0.09 -0.19 0.00 3 13 0.00 0.00 -0.01 -0.11 -0.08 0.00 0.00 0.00 0.00 4 17 0.00 0.00 -0.02 0.00 0.00 0.06 0.09 0.19 0.00 5 17 0.00 0.00 0.03 0.29 -0.06 0.00 0.00 0.00 -0.09 6 6 0.00 0.00 -0.01 0.25 0.11 0.00 0.00 0.00 0.18 7 1 -0.35 -0.07 0.21 0.28 0.18 0.00 0.21 0.16 0.08 8 1 0.00 0.00 -0.41 0.32 0.01 0.00 0.00 0.00 0.51 9 1 0.35 0.07 0.21 0.28 0.18 0.00 -0.21 -0.16 0.08 10 17 0.00 0.00 0.03 -0.29 0.06 0.00 0.00 0.00 0.09 11 6 0.00 0.00 -0.01 -0.25 -0.11 0.00 0.00 0.00 -0.18 12 1 0.34 0.07 0.20 -0.28 -0.18 0.00 0.21 0.16 -0.08 13 1 0.00 0.00 -0.40 -0.32 -0.01 0.00 0.00 0.00 -0.51 14 1 -0.34 -0.07 0.20 -0.28 -0.18 0.00 -0.21 -0.16 -0.08 7 8 9 A A A Frequencies -- 120.8782 125.5672 136.5798 Red. masses -- 4.1594 3.9996 4.3136 Frc consts -- 0.0358 0.0372 0.0474 IR Inten -- 0.0000 2.8989 15.6014 Atom AN X Y Z X Y Z X Y Z 1 13 0.01 0.12 0.00 0.00 0.00 0.08 0.09 -0.03 0.00 2 17 0.00 0.00 0.02 0.00 0.00 0.13 0.10 -0.02 0.00 3 13 -0.01 -0.12 0.00 0.00 0.00 0.08 0.09 -0.03 0.00 4 17 0.00 0.00 -0.02 0.00 0.00 0.13 0.10 -0.02 0.00 5 17 0.09 0.06 0.00 0.00 0.00 -0.09 -0.07 0.09 0.00 6 6 -0.26 0.06 0.00 0.00 0.00 -0.21 -0.21 -0.11 0.00 7 1 -0.31 -0.06 0.00 -0.10 -0.22 -0.21 -0.28 -0.25 0.00 8 1 -0.38 0.23 0.00 0.00 0.00 -0.47 -0.36 0.10 0.00 9 1 -0.31 -0.06 0.00 0.10 0.22 -0.21 -0.28 -0.25 0.00 10 17 -0.09 -0.06 0.00 0.00 0.00 -0.09 -0.07 0.09 0.00 11 6 0.26 -0.06 0.00 0.00 0.00 -0.21 -0.21 -0.11 0.00 12 1 0.31 0.06 0.00 0.10 0.22 -0.21 -0.28 -0.25 0.00 13 1 0.38 -0.23 0.00 0.00 0.00 -0.47 -0.36 0.10 0.00 14 1 0.31 0.06 0.00 -0.10 -0.22 -0.21 -0.28 -0.25 0.00 10 11 12 A A A Frequencies -- 148.1101 165.7149 203.2421 Red. masses -- 6.2567 11.6336 10.3589 Frc consts -- 0.0809 0.1882 0.2521 IR Inten -- 0.0000 18.4428 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.24 -0.03 -0.17 0.00 -0.22 0.11 0.00 2 17 0.11 0.00 0.00 0.13 0.24 0.00 0.00 0.00 0.25 3 13 0.00 0.00 0.24 -0.03 -0.17 0.00 0.22 -0.11 0.00 4 17 -0.11 0.00 0.00 0.13 0.24 0.00 0.00 0.00 -0.25 5 17 0.00 0.00 0.11 -0.20 -0.06 0.00 0.00 -0.11 0.00 6 6 0.00 0.00 0.17 0.19 -0.13 0.00 0.05 0.21 0.00 7 1 0.01 0.27 0.24 0.24 -0.02 0.00 0.12 0.35 0.00 8 1 0.00 0.00 0.37 0.31 -0.29 0.00 0.21 -0.02 0.00 9 1 -0.01 -0.27 0.24 0.24 -0.02 0.00 0.12 0.35 0.00 10 17 0.00 0.00 -0.11 -0.20 -0.06 0.00 0.00 0.11 0.00 11 6 0.00 0.00 -0.17 0.19 -0.13 0.00 -0.05 -0.21 0.00 12 1 0.01 0.27 -0.24 0.24 -0.02 0.00 -0.12 -0.35 0.00 13 1 0.00 0.00 -0.37 0.31 -0.29 0.00 -0.21 0.02 0.00 14 1 -0.01 -0.27 -0.24 0.24 -0.02 0.00 -0.12 -0.35 0.00 13 14 15 A A A Frequencies -- 213.0166 285.0348 300.4358 Red. masses -- 26.0899 15.5274 14.9727 Frc consts -- 0.6975 0.7433 0.7963 IR Inten -- 0.0000 187.7925 0.0006 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.38 -0.26 0.14 0.00 0.20 -0.14 0.00 2 17 0.47 -0.16 0.00 0.31 -0.11 0.00 0.00 0.00 0.33 3 13 0.00 0.00 -0.38 -0.26 0.14 0.00 -0.20 0.14 0.00 4 17 -0.47 0.16 0.00 0.31 -0.11 0.00 0.00 0.00 -0.33 5 17 0.00 0.00 0.05 -0.07 -0.10 0.00 0.09 0.13 0.00 6 6 0.00 0.00 0.15 -0.09 0.26 0.00 0.07 -0.27 0.00 7 1 0.04 -0.01 0.13 -0.05 0.31 -0.01 0.04 -0.32 0.01 8 1 0.00 0.00 0.21 0.00 0.13 0.00 -0.02 -0.13 0.00 9 1 -0.04 0.01 0.13 -0.06 0.31 0.01 0.04 -0.32 -0.01 10 17 0.00 0.00 -0.05 -0.07 -0.10 0.00 -0.09 -0.12 0.00 11 6 0.00 0.00 -0.15 -0.09 0.26 0.00 -0.07 0.26 0.00 12 1 0.04 -0.01 -0.13 -0.06 0.31 0.01 -0.03 0.32 0.01 13 1 0.00 0.00 -0.21 0.00 0.13 0.00 0.02 0.13 0.00 14 1 -0.04 0.01 -0.13 -0.06 0.31 -0.01 -0.03 0.32 -0.01 16 17 18 A A A Frequencies -- 326.0298 445.6546 462.4463 Red. masses -- 13.0052 12.6773 12.9741 Frc consts -- 0.8145 1.4835 1.6347 IR Inten -- 114.0344 223.0379 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.38 0.30 0.13 0.00 0.33 0.12 0.00 2 17 0.00 0.00 -0.25 -0.04 0.00 0.00 0.00 0.00 0.05 3 13 0.00 0.00 0.38 0.30 0.13 0.00 -0.33 -0.12 0.00 4 17 0.00 0.00 -0.25 -0.04 0.00 0.00 0.00 0.00 -0.05 5 17 0.00 0.00 -0.03 -0.17 -0.21 0.00 -0.17 -0.19 0.00 6 6 0.00 0.00 0.00 -0.02 0.24 0.00 0.00 0.18 0.00 7 1 0.08 -0.32 -0.15 -0.09 0.08 0.00 -0.09 -0.02 0.00 8 1 0.00 0.00 -0.16 -0.17 0.46 0.00 -0.19 0.46 0.00 9 1 -0.08 0.32 -0.15 -0.09 0.08 0.00 -0.09 -0.02 0.00 10 17 0.00 0.00 -0.03 -0.17 -0.21 0.00 0.17 0.19 0.00 11 6 0.00 0.00 0.00 -0.02 0.24 0.00 0.00 -0.18 0.00 12 1 -0.08 0.32 -0.15 -0.09 0.08 0.00 0.09 0.02 0.00 13 1 0.00 0.00 -0.16 -0.17 0.46 0.00 0.19 -0.46 0.00 14 1 0.08 -0.32 -0.15 -0.09 0.08 0.00 0.09 0.02 0.00 19 20 21 A A A Frequencies -- 687.1260 688.3962 781.3539 Red. masses -- 6.4952 6.2246 1.2322 Frc consts -- 1.8068 1.7380 0.4432 IR Inten -- 0.0004 110.3471 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.03 0.23 0.00 -0.02 0.23 0.00 0.00 0.00 0.02 2 17 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 3 13 0.03 -0.23 0.00 -0.02 0.23 0.00 0.00 0.00 -0.02 4 17 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 5 17 -0.02 -0.03 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 6 6 0.09 -0.32 0.00 0.10 -0.31 0.00 0.00 0.00 -0.09 7 1 0.07 -0.36 0.01 0.05 -0.39 0.01 -0.13 0.44 0.14 8 1 0.03 -0.25 0.00 -0.01 -0.16 0.00 0.00 0.00 0.19 9 1 0.07 -0.36 -0.01 0.05 -0.39 -0.01 0.13 -0.44 0.14 10 17 0.02 0.03 0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 11 6 -0.09 0.32 0.00 0.10 -0.31 0.00 0.00 0.00 0.09 12 1 -0.06 0.36 0.01 0.05 -0.39 -0.01 -0.13 0.44 -0.14 13 1 -0.03 0.25 0.00 -0.01 -0.16 0.00 0.00 0.00 -0.19 14 1 -0.06 0.36 -0.01 0.05 -0.39 0.01 0.13 -0.44 -0.14 22 23 24 A A A Frequencies -- 799.5647 807.4597 810.6388 Red. masses -- 1.2697 1.2797 1.2810 Frc consts -- 0.4783 0.4916 0.4960 IR Inten -- 133.6506 237.2559 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.03 -0.03 -0.02 0.00 0.03 0.01 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 13 0.00 0.00 -0.03 -0.03 -0.02 0.00 -0.03 -0.01 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.10 0.09 0.04 0.00 -0.09 -0.03 0.00 7 1 0.13 -0.44 -0.13 -0.10 -0.29 0.03 0.10 0.29 -0.03 8 1 0.00 0.00 -0.19 -0.24 0.49 0.00 0.24 -0.49 0.00 9 1 -0.13 0.44 -0.13 -0.10 -0.29 -0.03 0.10 0.29 0.03 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.10 0.09 0.04 0.00 0.09 0.03 0.00 12 1 -0.13 0.44 -0.13 -0.10 -0.29 -0.03 -0.10 -0.29 -0.03 13 1 0.00 0.00 -0.19 -0.24 0.49 0.00 -0.24 0.49 0.00 14 1 0.13 -0.44 -0.13 -0.10 -0.29 0.03 -0.10 -0.29 0.03 25 26 27 A A A Frequencies -- 1328.4000 1328.5610 1492.4001 Red. masses -- 1.1872 1.1867 1.0549 Frc consts -- 1.2343 1.2341 1.3843 IR Inten -- 0.0003 36.1022 0.0128 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.09 0.00 -0.02 0.09 0.00 0.05 0.01 0.00 7 1 -0.02 0.38 0.14 0.02 -0.38 -0.14 -0.39 0.02 0.28 8 1 -0.24 0.33 0.00 0.24 -0.33 0.00 0.17 -0.20 0.00 9 1 -0.02 0.38 -0.14 0.02 -0.38 0.14 -0.39 0.02 -0.28 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 0.09 0.00 -0.02 0.09 0.00 -0.04 -0.01 0.00 12 1 0.02 -0.38 0.14 0.02 -0.38 0.14 0.36 -0.02 0.26 13 1 0.24 -0.33 0.00 0.24 -0.33 0.00 -0.16 0.18 0.00 14 1 0.02 -0.38 -0.14 0.02 -0.38 -0.14 0.36 -0.02 -0.26 28 29 30 A A A Frequencies -- 1492.4539 1494.8605 1494.9058 Red. masses -- 1.0549 1.0560 1.0562 Frc consts -- 1.3844 1.3904 1.3907 IR Inten -- 9.7094 12.0204 0.1068 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 0.01 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 7 1 -0.36 0.02 0.26 -0.20 -0.23 0.04 -0.24 -0.27 0.05 8 1 0.16 -0.18 0.00 0.00 0.00 0.47 0.00 0.00 0.57 9 1 -0.36 0.02 -0.26 0.20 0.23 0.04 0.24 0.27 0.05 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.05 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 12 1 -0.39 0.02 -0.28 0.24 0.27 0.05 -0.20 -0.23 -0.04 13 1 0.17 -0.20 0.00 0.00 0.00 0.57 0.00 0.00 -0.47 14 1 -0.39 0.02 0.28 -0.24 -0.27 0.05 0.20 0.23 -0.04 31 32 33 A A A Frequencies -- 3054.1327 3054.1840 3143.8539 Red. masses -- 1.0324 1.0324 1.0982 Frc consts -- 5.6738 5.6740 6.3954 IR Inten -- 2.8550 0.0004 3.5057 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.03 0.00 -0.01 0.03 0.00 0.00 0.00 0.02 7 1 -0.22 0.08 -0.34 0.23 -0.08 0.35 -0.10 0.04 -0.15 8 1 0.32 0.20 0.00 -0.33 -0.21 0.00 0.00 0.00 0.01 9 1 -0.22 0.08 0.34 0.23 -0.08 -0.35 0.10 -0.04 -0.15 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 -0.03 0.00 0.01 -0.03 0.00 0.00 0.00 0.09 12 1 -0.23 0.08 0.35 -0.22 0.08 0.34 0.38 -0.16 -0.54 13 1 0.33 0.21 0.00 0.32 0.20 0.00 0.00 0.00 0.03 14 1 -0.23 0.08 -0.35 -0.22 0.08 -0.34 -0.38 0.16 -0.54 34 35 36 A A A Frequencies -- 3143.8887 3152.1329 3152.1783 Red. masses -- 1.0982 1.0990 1.0990 Frc consts -- 6.3956 6.4336 6.4338 IR Inten -- 1.1325 3.2872 1.5644 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.09 -0.09 -0.02 0.00 -0.02 0.00 0.00 7 1 -0.38 0.16 -0.54 0.18 -0.09 0.31 0.03 -0.02 0.06 8 1 0.00 0.00 0.03 0.68 0.47 0.00 0.12 0.09 0.00 9 1 0.38 -0.16 -0.54 0.18 -0.09 -0.31 0.03 -0.02 -0.06 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 -0.02 -0.02 0.00 0.00 0.09 0.02 0.00 12 1 -0.10 0.04 0.15 0.03 -0.02 -0.06 -0.18 0.09 0.31 13 1 0.00 0.00 -0.01 0.12 0.09 0.00 -0.68 -0.47 0.00 14 1 0.10 -0.04 0.15 0.03 -0.02 0.06 -0.18 0.09 -0.31 ------------------- - 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 13 and mass 26.98154 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 17 and mass 34.96885 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 223.88544 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1745.795674218.252754565.61868 X 0.99816 -0.06061 0.00000 Y 0.06061 0.99816 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04961 0.02053 0.01897 Rotational constants (GHZ): 1.03376 0.42784 0.39529 Zero-point vibrational energy 211014.4 (Joules/Mol) 50.43366 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 27.09 91.04 111.89 115.00 132.15 (Kelvin) 155.40 173.92 180.66 196.51 213.10 238.43 292.42 306.48 410.10 432.26 469.08 641.20 665.36 988.62 990.45 1124.19 1150.39 1161.75 1166.33 1911.27 1911.50 2147.23 2147.31 2150.77 2150.83 4394.21 4394.28 4523.30 4523.35 4535.21 4535.28 Zero-point correction= 0.080371 (Hartree/Particle) Thermal correction to Energy= 0.094701 Thermal correction to Enthalpy= 0.095645 Thermal correction to Gibbs Free Energy= 0.036034 Sum of electronic and zero-point Energies= -2405.610963 Sum of electronic and thermal Energies= -2405.596632 Sum of electronic and thermal Enthalpies= -2405.595688 Sum of electronic and thermal Free Energies= -2405.655300 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 59.426 43.555 125.464 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.120 Rotational 0.889 2.981 31.886 Vibrational 57.648 37.593 51.457 Vibration 1 0.593 1.986 6.754 Vibration 2 0.597 1.972 4.352 Vibration 3 0.599 1.964 3.946 Vibration 4 0.600 1.963 3.893 Vibration 5 0.602 1.955 3.620 Vibration 6 0.606 1.943 3.304 Vibration 7 0.609 1.932 3.086 Vibration 8 0.611 1.928 3.013 Vibration 9 0.614 1.917 2.851 Vibration 10 0.617 1.905 2.696 Vibration 11 0.624 1.885 2.484 Vibration 12 0.639 1.835 2.104 Vibration 13 0.644 1.821 2.018 Vibration 14 0.683 1.701 1.503 Vibration 15 0.693 1.673 1.414 Vibration 16 0.710 1.623 1.280 Vibration 17 0.805 1.370 0.809 Vibration 18 0.820 1.333 0.759 Q Log10(Q) Ln(Q) Total Bot 0.266520D-16 -16.574269 -38.163666 Total V=0 0.247639D+21 20.393819 46.958503 Vib (Bot) 0.975163D-31 -31.010923 -71.405288 Vib (Bot) 1 0.110023D+02 1.041483 2.398104 Vib (Bot) 2 0.326223D+01 0.513515 1.182411 Vib (Bot) 3 0.264898D+01 0.423079 0.974176 Vib (Bot) 4 0.257658D+01 0.411044 0.946464 Vib (Bot) 5 0.223782D+01 0.349826 0.805504 Vib (Bot) 6 0.189710D+01 0.278089 0.640324 Vib (Bot) 7 0.169026D+01 0.227954 0.524884 Vib (Bot) 8 0.162533D+01 0.210942 0.485711 Vib (Bot) 9 0.149013D+01 0.173223 0.398861 Vib (Bot) 10 0.136978D+01 0.136652 0.314653 Vib (Bot) 11 0.121778D+01 0.085569 0.197031 Vib (Bot) 12 0.979849D+00 -0.008841 -0.020357 Vib (Bot) 13 0.931264D+00 -0.030927 -0.071213 Vib (Bot) 14 0.672716D+00 -0.172168 -0.396432 Vib (Bot) 15 0.632848D+00 -0.198701 -0.457525 Vib (Bot) 16 0.574489D+00 -0.240719 -0.554275 Vib (Bot) 17 0.386152D+00 -0.413241 -0.951523 Vib (Bot) 18 0.367056D+00 -0.435268 -1.002242 Vib (V=0) 0.906078D+06 5.957166 13.716881 Vib (V=0) 1 0.115137D+02 1.061213 2.443533 Vib (V=0) 2 0.380033D+01 0.579821 1.335087 Vib (V=0) 3 0.319576D+01 0.504574 1.161825 Vib (V=0) 4 0.312465D+01 0.494801 1.139322 Vib (V=0) 5 0.279300D+01 0.446071 1.027117 Vib (V=0) 6 0.246188D+01 0.391267 0.900925 Vib (V=0) 7 0.226266D+01 0.354620 0.816543 Vib (V=0) 8 0.220050D+01 0.342521 0.788684 Vib (V=0) 9 0.207177D+01 0.316343 0.728406 Vib (V=0) 10 0.195819D+01 0.291854 0.672019 Vib (V=0) 11 0.181643D+01 0.259219 0.596874 Vib (V=0) 12 0.160005D+01 0.204133 0.470033 Vib (V=0) 13 0.155700D+01 0.192289 0.442762 Vib (V=0) 14 0.133818D+01 0.126515 0.291311 Vib (V=0) 15 0.130653D+01 0.116121 0.267377 Vib (V=0) 16 0.126160D+01 0.100922 0.232382 Vib (V=0) 17 0.113175D+01 0.053752 0.123769 Vib (V=0) 18 0.112027D+01 0.049321 0.113566 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.131672D+09 8.119494 18.695826 Rotational 0.207567D+07 6.317159 14.545797 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000007730 0.000000577 -0.000000783 2 17 0.000008006 0.000002795 0.000002308 3 13 -0.000017099 -0.000004384 0.000000335 4 17 0.000008658 0.000002855 -0.000002163 5 17 0.000000773 0.000006817 0.000000235 6 6 -0.000005055 0.000001956 0.000000116 7 1 -0.000004058 0.000004681 -0.000000275 8 1 -0.000004135 0.000002305 0.000000218 9 1 -0.000004302 0.000004845 0.000000093 10 17 0.000002725 -0.000006832 0.000000014 11 6 0.000016516 -0.000004605 -0.000000513 12 1 0.000002310 -0.000003998 0.000000742 13 1 0.000000701 -0.000003068 0.000000062 14 1 0.000002688 -0.000003942 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017099 RMS 0.000005164 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Al -0.000008( 1) 0.000001( 15) -0.000001( 29) 2 Cl 0.000008( 2) 0.000003( 16) 0.000002( 30) 3 Al -0.000017( 3) -0.000004( 17) 0.000000( 31) 4 Cl 0.000009( 4) 0.000003( 18) -0.000002( 32) 5 Cl 0.000001( 5) 0.000007( 19) 0.000000( 33) 6 C -0.000005( 6) 0.000002( 20) 0.000000( 34) 7 H -0.000004( 7) 0.000005( 21) 0.000000( 35) 8 H -0.000004( 8) 0.000002( 22) 0.000000( 36) 9 H -0.000004( 9) 0.000005( 23) 0.000000( 37) 10 Cl 0.000003( 10) -0.000007( 24) 0.000000( 38) 11 C 0.000017( 11) -0.000005( 25) -0.000001( 39) 12 H 0.000002( 12) -0.000004( 26) 0.000001( 40) 13 H 0.000001( 13) -0.000003( 27) 0.000000( 41) 14 H 0.000003( 14) -0.000004( 28) 0.000000( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000017099 RMS 0.000005164 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. Eigenvalues --- 0.00015 0.00024 0.00027 0.00106 0.00221 Eigenvalues --- 0.00552 0.00733 0.00852 0.01004 0.01664 Eigenvalues --- 0.01837 0.01921 0.04093 0.04757 0.05179 Eigenvalues --- 0.05634 0.06200 0.06757 0.08460 0.10890 Eigenvalues --- 0.10960 0.10970 0.10980 0.12870 0.14033 Eigenvalues --- 0.14752 0.20497 0.22899 0.32338 0.33016 Eigenvalues --- 0.56115 0.56206 0.74190 0.78366 0.78511 Eigenvalues --- 0.79134 Angle between quadratic step and forces= 74.70 degrees. Linear search not attempted -- first point. TrRot= -0.000088 0.000037 0.000014 0.000031 0.000006 0.000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.21343 -0.00001 0.00000 -0.00018 -0.00021 -3.21364 Y1 -0.98834 0.00000 0.00000 -0.00025 -0.00042 -0.98876 Z1 0.00002 0.00000 0.00000 0.00000 0.00003 0.00005 X2 -0.00003 0.00001 0.00000 -0.00003 -0.00014 -0.00017 Y2 -0.00015 0.00000 0.00000 0.00019 0.00023 0.00008 Z2 -3.13617 0.00000 0.00000 0.00014 0.00015 -3.13601 X3 3.21361 -0.00002 0.00000 -0.00010 -0.00025 3.21336 Y3 0.98840 0.00000 0.00000 0.00024 0.00048 0.98888 Z3 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X4 -0.00004 0.00001 0.00000 0.00000 -0.00006 -0.00011 Y4 -0.00017 0.00000 0.00000 0.00018 0.00021 0.00004 Z4 3.13616 0.00000 0.00000 -0.00012 -0.00010 3.13606 X5 -5.89923 0.00000 0.00000 -0.00077 -0.00100 -5.90023 Y5 2.18326 0.00001 0.00000 -0.00077 -0.00110 2.18216 Z5 -0.00002 0.00000 0.00000 0.00007 0.00012 0.00009 X6 -4.07590 -0.00001 0.00000 -0.00056 -0.00036 -4.07626 Y6 -4.56804 0.00000 0.00000 -0.00016 -0.00038 -4.56841 Z6 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00004 X7 -5.19495 0.00000 0.00000 -0.00009 0.00013 -5.19483 Y7 -5.04205 0.00000 0.00000 0.00001 -0.00028 -5.04233 Z7 -1.67687 0.00000 0.00000 -0.00039 -0.00034 -1.67721 X8 -2.36668 0.00000 0.00000 -0.00083 -0.00056 -2.36724 Y8 -5.73413 0.00000 0.00000 -0.00053 -0.00064 -5.73477 Z8 -0.00070 0.00000 0.00000 0.00069 0.00071 0.00001 X9 -5.19371 0.00000 0.00000 -0.00132 -0.00108 -5.19479 Y9 -5.04234 0.00000 0.00000 0.00028 -0.00001 -5.04235 Z9 1.67766 0.00000 0.00000 -0.00040 -0.00035 1.67730 X10 5.89945 0.00000 0.00000 0.00046 0.00050 5.89995 Y10 -2.18311 -0.00001 0.00000 0.00065 0.00106 -2.18204 Z10 -0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00005 X11 4.07540 0.00002 0.00000 0.00096 0.00058 4.07598 Y11 4.56826 0.00000 0.00000 -0.00002 0.00027 4.56853 Z11 0.00005 0.00000 0.00000 -0.00003 -0.00004 0.00001 X12 5.19402 0.00000 0.00000 0.00091 0.00049 5.19451 Y12 5.04256 0.00000 0.00000 -0.00045 -0.00009 5.04247 Z12 -1.67705 0.00000 0.00000 -0.00019 -0.00020 -1.67726 X13 2.36601 0.00000 0.00000 0.00140 0.00095 2.36696 Y13 5.73408 0.00000 0.00000 0.00062 0.00081 5.73489 Z13 -0.00021 0.00000 0.00000 0.00024 0.00024 0.00003 X14 5.19354 0.00000 0.00000 0.00140 0.00101 5.19455 Y14 5.04261 0.00000 0.00000 -0.00052 -0.00015 5.04245 Z14 1.67746 0.00000 0.00000 -0.00019 -0.00021 1.67725 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001100 0.001800 YES RMS Displacement 0.000503 0.001200 YES Predicted change in Energy=-9.844949D-09 Optimization completed. -- Stationary point found. 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0.00000022,0.00000430,-0.00000484,-0.00000009,-0.00000273,0.00000683,- 0.00000001,-0.00001652,0.00000461,0.00000051,-0.00000231,0.00000400,-0 .00000074,-0.00000070,0.00000307,-0.00000006,-0.00000269,0.00000394,0. 00000039|||@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 6 minutes 13.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 14 18:00:50 2011.