Entering Link 1 = C:\G03W\l1.exe PID= 2992. 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 cis freq ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.78278 0.31159 -0.00003 Cl 0.00026 0.34815 1.65596 Al 1.78342 0.31156 0.00003 Cl 0.00024 0.34816 -1.65596 Cl -2.66674 -1.69688 0.00005 C 2.77815 1.98878 0.00006 H 3.41889 2.05176 -0.88689 H 2.10058 2.84887 -0.00041 H 3.41815 2.05214 0.88751 C -2.78038 1.9871 -0.00006 H -3.42134 2.04842 0.88687 H -2.10501 2.84888 0.00042 H -3.42058 2.04882 -0.88751 Cl 2.66708 -1.6968 -0.00006 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 -1.782776 0.311593 -0.000025 2 17 0 0.000264 0.348154 1.655959 3 13 0 1.783417 0.311561 0.000027 4 17 0 0.000242 0.348160 -1.655957 5 17 0 -2.666739 -1.696876 0.000052 6 6 0 2.778146 1.988776 0.000057 7 1 0 3.418888 2.051755 -0.886889 8 1 0 2.100575 2.848866 -0.000410 9 1 0 3.418145 2.052145 0.887514 10 6 0 -2.780381 1.987099 -0.000055 11 1 0 -3.421336 2.048416 0.886872 12 1 0 -2.105005 2.848881 0.000423 13 1 0 -3.420577 2.048816 -0.887505 14 17 0 2.667079 -1.696799 -0.000056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.433691 0.000000 3 Al 3.566193 2.433739 0.000000 4 Cl 2.433639 3.311916 2.433790 0.000000 5 Cl 2.194388 3.746609 4.882387 3.746642 0.000000 6 C 4.859522 3.626332 1.950009 3.626397 6.575014 7 H 5.556258 4.588608 2.547481 3.896260 7.202344 8 H 4.638768 3.661752 2.557050 3.661388 6.587189 9 H 5.555792 3.895639 2.547470 4.588559 7.201983 10 C 1.950009 3.627742 4.861654 3.627671 3.685727 11 H 2.547159 3.897401 5.558112 4.589558 3.922127 12 H 2.557667 3.664232 4.643040 3.664596 4.580333 13 H 2.547147 4.589511 5.557636 3.896762 3.922530 14 Cl 4.882095 3.746481 2.194167 3.746450 5.333818 6 7 8 9 10 6 C 0.000000 7 H 1.095988 0.000000 8 H 1.094924 1.777408 0.000000 9 H 1.095990 1.774403 1.777404 0.000000 10 C 5.558527 6.262714 4.956448 6.262087 0.000000 11 H 6.262873 7.066463 5.649734 6.839482 1.096003 12 H 4.958321 5.651206 4.205580 5.650390 1.094898 13 H 6.262231 6.839466 5.648906 7.065325 1.096005 14 Cl 3.687248 3.924710 4.580829 3.925107 6.576163 11 12 13 14 11 H 0.000000 12 H 1.777432 0.000000 13 H 1.774377 1.777428 0.000000 14 Cl 7.202921 6.590599 7.202552 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 -1.782776 0.311593 -0.000025 2 17 0 0.000264 0.348154 1.655959 3 13 0 1.783417 0.311561 0.000027 4 17 0 0.000242 0.348160 -1.655957 5 17 0 -2.666739 -1.696876 0.000052 6 6 0 2.778146 1.988776 0.000057 7 1 0 3.418888 2.051755 -0.886889 8 1 0 2.100575 2.848866 -0.000410 9 1 0 3.418145 2.052145 0.887514 10 6 0 -2.780381 1.987099 -0.000055 11 1 0 -3.421336 2.048416 0.886872 12 1 0 -2.105005 2.848881 0.000423 13 1 0 -3.420577 2.048816 -0.887505 14 17 0 2.667079 -1.696799 -0.000056 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9409790 0.4571937 0.4034770 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 873.0040455945 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) = -2405.68982896 A.U. after 13 cycles Convg = 0.4845D-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= 2.75D-15 Conv= 1.00D-12. Inverted reduced A of dimension 231 with in-core refinement. Isotropic polarizability for W= 0.000000 103.21 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 -- -101.56329-101.56327-101.51949-101.51940 -56.15257 Alpha occ. eigenvalues -- -56.15254 -10.19570 -10.19567 -9.49699 -9.49693 Alpha occ. eigenvalues -- -9.45321 -9.45311 -7.25562 -7.25560 -7.25388 Alpha occ. eigenvalues -- -7.25386 -7.25011 -7.25008 -7.21372 -7.21362 Alpha occ. eigenvalues -- -7.20733 -7.20724 -7.20708 -7.20699 -4.24319 Alpha occ. eigenvalues -- -4.24315 -2.79692 -2.79689 -2.79674 -2.79671 Alpha occ. eigenvalues -- -2.79263 -2.79261 -0.87390 -0.85231 -0.81800 Alpha occ. eigenvalues -- -0.81663 -0.71795 -0.71730 -0.48207 -0.46554 Alpha occ. eigenvalues -- -0.43967 -0.43595 -0.43290 -0.43125 -0.41076 Alpha occ. eigenvalues -- -0.39645 -0.38978 -0.37940 -0.36954 -0.36301 Alpha occ. eigenvalues -- -0.34990 -0.33671 -0.32886 -0.32670 -0.32355 Alpha occ. eigenvalues -- -0.31942 Alpha virt. eigenvalues -- -0.05904 -0.03957 -0.03807 0.00935 0.01869 Alpha virt. eigenvalues -- 0.02050 0.03750 0.05562 0.10514 0.10807 Alpha virt. eigenvalues -- 0.10849 0.11721 0.13440 0.17075 0.18858 Alpha virt. eigenvalues -- 0.18948 0.19154 0.19371 0.22156 0.22481 Alpha virt. eigenvalues -- 0.26297 0.30455 0.38106 0.41358 0.44017 Alpha virt. eigenvalues -- 0.45258 0.45770 0.46774 0.54329 0.55061 Alpha virt. eigenvalues -- 0.55761 0.57588 0.59086 0.59554 0.60431 Alpha virt. eigenvalues -- 0.61369 0.62005 0.62269 0.63079 0.67481 Alpha virt. eigenvalues -- 0.71385 0.74455 0.78502 0.82208 0.92814 Alpha virt. eigenvalues -- 0.94029 0.94081 0.95196 1.00569 1.02056 Alpha virt. eigenvalues -- 1.11281 1.15284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.266549 0.124474 -0.028690 0.124472 0.318284 -0.000684 2 Cl 0.124474 17.272460 0.124566 -0.054269 -0.021678 -0.020106 3 Al -0.028690 0.124566 11.266412 0.124567 -0.001412 0.357719 4 Cl 0.124472 -0.054269 0.124567 17.272460 -0.021677 -0.020104 5 Cl 0.318284 -0.021678 -0.001412 -0.021677 17.073418 -0.000002 6 C -0.000684 -0.020106 0.357719 -0.020104 -0.000002 5.378676 7 H 0.000057 0.000275 -0.020120 -0.000040 0.000000 0.363340 8 H -0.000770 -0.000334 -0.010152 -0.000335 0.000000 0.357769 9 H 0.000056 -0.000040 -0.020120 0.000275 0.000000 0.363340 10 C 0.357746 -0.020044 -0.000697 -0.020047 -0.018654 -0.000004 11 H -0.020125 -0.000040 0.000057 0.000274 -0.000564 0.000000 12 H -0.010158 -0.000329 -0.000770 -0.000329 0.000190 -0.000005 13 H -0.020125 0.000274 0.000057 -0.000040 -0.000563 0.000000 14 Cl -0.001399 -0.021681 0.318246 -0.021682 0.000024 -0.018567 7 8 9 10 11 12 1 Al 0.000057 -0.000770 0.000056 0.357746 -0.020125 -0.010158 2 Cl 0.000275 -0.000334 -0.000040 -0.020044 -0.000040 -0.000329 3 Al -0.020120 -0.010152 -0.020120 -0.000697 0.000057 -0.000770 4 Cl -0.000040 -0.000335 0.000275 -0.020047 0.000274 -0.000329 5 Cl 0.000000 0.000000 0.000000 -0.018654 -0.000564 0.000190 6 C 0.363340 0.357769 0.363340 -0.000004 0.000000 -0.000005 7 H 0.504582 -0.022175 -0.020284 0.000000 0.000000 0.000000 8 H -0.022175 0.505945 -0.022177 -0.000005 0.000000 0.000022 9 H -0.020284 -0.022177 0.504585 0.000000 0.000000 0.000000 10 C 0.000000 -0.000005 0.000000 5.378634 0.363323 0.357803 11 H 0.000000 0.000000 0.000000 0.363323 0.504588 -0.022167 12 H 0.000000 0.000022 0.000000 0.357803 -0.022167 0.505958 13 H 0.000000 0.000000 0.000000 0.363323 -0.020297 -0.022169 14 Cl -0.000560 0.000189 -0.000559 -0.000002 0.000000 0.000000 13 14 1 Al -0.020125 -0.001399 2 Cl 0.000274 -0.021681 3 Al 0.000057 0.318246 4 Cl -0.000040 -0.021682 5 Cl -0.000563 0.000024 6 C 0.000000 -0.018567 7 H 0.000000 -0.000560 8 H 0.000000 0.000189 9 H 0.000000 -0.000559 10 C 0.363323 -0.000002 11 H -0.020297 0.000000 12 H -0.022169 0.000000 13 H 0.504591 0.000000 14 Cl 0.000000 17.073202 Mulliken atomic charges: 1 1 Al 0.890314 2 Cl -0.383527 3 Al 0.890337 4 Cl -0.383527 5 Cl -0.327364 6 C -0.761371 7 H 0.194926 8 H 0.192024 9 H 0.194924 10 C -0.761376 11 H 0.194950 12 H 0.191954 13 H 0.194948 14 Cl -0.327211 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 0.890314 2 Cl -0.383527 3 Al 0.890337 4 Cl -0.383527 5 Cl -0.327364 6 C -0.179498 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.179523 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 Cl -0.327211 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Al 1.655035 2 Cl -0.778429 3 Al 1.655051 4 Cl -0.778429 5 Cl -0.584805 6 C -0.414592 7 H 0.040845 8 H 0.041047 9 H 0.040846 10 C -0.414578 11 H 0.040798 12 H 0.041124 13 H 0.040799 14 Cl -0.584712 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Al 1.655035 2 Cl -0.778429 3 Al 1.655051 4 Cl -0.778429 5 Cl -0.584805 6 C -0.291854 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.291857 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 Cl -0.584712 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2903.9381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0041 Y= 5.5601 Z= 0.0000 Tot= 5.5601 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.3210 YY= -96.8558 ZZ= -95.1745 XY= -0.0037 XZ= 0.0008 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1294 YY= -2.4053 ZZ= -0.7241 XY= -0.0037 XZ= 0.0008 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0310 YYY= 9.2610 ZZZ= 0.0000 XYY= 0.0145 XXY= 41.7800 XXZ= 0.0001 XZZ= 0.0032 YZZ= -2.8623 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2441.2937 YYYY= -994.7150 ZZZZ= -579.3655 XXXY= 0.0006 XXXZ= -0.0092 YYYX= -0.0256 YYYZ= 0.0001 ZZZX= 0.0064 ZZZY= 0.0000 XXYY= -606.8262 XXZZ= -462.0841 YYZZ= -261.2037 XXYZ= -0.0001 YYXZ= 0.0028 ZZXY= 0.0057 N-N= 8.730040455945D+02 E-N=-7.462761743085D+03 KE= 2.400351241738D+03 Exact polarizability: 120.982 -0.006 108.854 -0.001 0.000 79.799 Approx polarizability: 139.737 -0.009 145.209 -0.001 0.000 110.636 Full mass-weighted force constant matrix: Low frequencies --- -1.1361 0.0013 0.0026 0.0039 4.3055 5.6946 Low frequencies --- 24.7224 61.3399 77.4772 Diagonal vibrational polarizability: 117.0700814 36.5647704 42.1661823 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 -- 24.7223 61.3366 77.4769 Red. masses -- 11.1608 3.9994 1.0949 Frc consts -- 0.0040 0.0089 0.0039 IR Inten -- 0.0097 0.0000 0.0128 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 2 17 0.00 0.19 0.00 -0.03 0.00 0.00 0.00 0.02 -0.01 3 13 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.00 4 17 0.00 0.19 0.00 0.03 0.00 0.00 0.00 -0.02 -0.01 5 17 0.27 -0.13 0.00 0.00 0.00 0.15 0.00 0.00 -0.01 6 6 0.22 -0.14 0.00 0.00 0.00 0.24 0.00 0.00 0.05 7 1 0.22 -0.22 0.00 0.21 0.01 0.40 0.31 -0.15 0.26 8 1 0.33 -0.05 0.00 0.00 0.00 0.10 0.00 0.00 -0.34 9 1 0.22 -0.22 0.00 -0.21 -0.01 0.40 -0.31 0.15 0.26 10 6 -0.22 -0.14 0.00 0.00 0.00 -0.24 0.00 0.00 0.05 11 1 -0.22 -0.22 0.00 -0.21 0.01 -0.40 0.32 0.15 0.26 12 1 -0.33 -0.05 0.00 0.00 0.00 -0.10 0.00 0.00 -0.34 13 1 -0.22 -0.22 0.00 0.21 -0.01 -0.40 -0.32 -0.15 0.26 14 17 -0.27 -0.13 0.00 0.00 0.00 -0.15 0.00 0.00 -0.01 4 5 6 A A A Frequencies -- 81.5446 99.3058 105.3059 Red. masses -- 1.0791 4.8985 9.9405 Frc consts -- 0.0042 0.0285 0.0649 IR Inten -- 0.0000 0.2818 1.1238 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.02 0.06 0.01 0.00 0.00 0.00 0.05 2 17 -0.01 0.00 0.00 0.00 -0.05 0.05 0.00 0.29 0.07 3 13 0.00 0.00 0.02 -0.06 0.01 0.00 0.00 0.00 0.05 4 17 0.01 0.00 0.00 0.00 -0.05 -0.05 0.00 -0.29 0.07 5 17 0.00 0.00 0.02 0.15 -0.02 0.00 0.00 0.00 -0.18 6 6 0.00 0.00 0.03 -0.25 0.12 0.00 0.00 0.00 0.15 7 1 -0.30 0.19 -0.17 -0.27 0.22 0.00 -0.18 0.18 0.03 8 1 0.00 0.00 0.44 -0.38 0.02 0.00 0.00 0.00 0.47 9 1 0.30 -0.19 -0.17 -0.27 0.22 0.00 0.18 -0.18 0.03 10 6 0.00 0.00 -0.03 0.25 0.12 0.00 0.00 0.00 0.15 11 1 0.30 0.18 0.17 0.27 0.22 0.00 -0.18 -0.18 0.03 12 1 0.00 0.00 -0.44 0.38 0.02 0.00 0.00 0.00 0.47 13 1 -0.30 -0.18 0.17 0.27 0.22 0.00 0.18 0.18 0.03 14 17 0.00 0.00 -0.02 -0.15 -0.02 0.00 0.00 0.00 -0.18 7 8 9 A A A Frequencies -- 113.0452 125.1980 137.0575 Red. masses -- 11.0013 3.7151 3.7269 Frc consts -- 0.0828 0.0343 0.0412 IR Inten -- 3.9296 2.7012 12.4093 Atom AN X Y Z X Y Z X Y Z 1 13 0.07 -0.22 0.00 0.00 0.00 0.07 0.08 0.02 0.00 2 17 0.09 0.00 0.00 0.00 -0.02 0.12 0.08 0.00 0.00 3 13 0.07 0.22 0.00 0.00 0.00 0.07 0.08 -0.02 0.00 4 17 0.09 0.00 0.00 0.00 0.02 0.12 0.08 0.00 0.00 5 17 -0.25 -0.09 0.00 0.00 0.00 -0.08 -0.06 0.08 0.00 6 6 0.24 0.13 0.00 0.00 0.00 -0.21 -0.19 0.14 0.00 7 1 0.25 0.05 0.00 0.04 -0.24 -0.20 -0.21 0.30 0.00 8 1 0.34 0.21 0.00 0.00 0.00 -0.48 -0.39 -0.01 0.00 9 1 0.25 0.05 0.00 -0.04 0.24 -0.20 -0.21 0.30 0.00 10 6 0.24 -0.13 0.00 0.00 0.00 -0.21 -0.19 -0.14 0.00 11 1 0.25 -0.05 0.00 0.04 0.24 -0.20 -0.21 -0.30 0.00 12 1 0.34 -0.21 0.00 0.00 0.00 -0.48 -0.40 0.01 0.00 13 1 0.25 -0.05 0.00 -0.04 -0.24 -0.20 -0.21 -0.30 0.00 14 17 -0.25 0.09 0.00 0.00 0.00 -0.08 -0.06 -0.08 0.00 10 11 12 A A A Frequencies -- 147.1920 163.3538 205.9089 Red. masses -- 5.7857 7.9464 11.2178 Frc consts -- 0.0739 0.1249 0.2802 IR Inten -- 0.0000 14.4707 5.1367 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.23 -0.03 -0.13 0.00 0.25 -0.07 0.00 2 17 0.10 0.00 0.00 0.00 0.21 -0.02 0.00 0.06 0.26 3 13 0.00 0.00 -0.23 0.03 -0.13 0.00 -0.25 -0.07 0.00 4 17 -0.10 0.00 0.00 0.00 0.21 0.02 0.00 0.06 -0.26 5 17 0.00 0.00 -0.10 -0.12 -0.12 0.00 -0.05 0.09 0.00 6 6 0.00 0.00 0.17 -0.22 0.01 0.00 -0.04 -0.23 0.00 7 1 0.06 0.26 0.23 -0.24 0.16 0.00 -0.02 -0.37 0.00 8 1 0.00 0.00 0.38 -0.42 -0.15 0.00 0.15 -0.08 0.00 9 1 -0.06 -0.26 0.23 -0.24 0.16 0.00 -0.02 -0.37 0.00 10 6 0.00 0.00 -0.17 0.22 0.01 0.00 0.04 -0.23 0.00 11 1 -0.06 0.26 -0.23 0.23 0.16 0.00 0.02 -0.37 0.00 12 1 0.00 0.00 -0.38 0.42 -0.15 0.00 -0.15 -0.08 0.00 13 1 0.06 -0.26 -0.23 0.23 0.16 0.00 0.02 -0.37 0.00 14 17 0.00 0.00 0.10 0.12 -0.12 0.00 0.05 0.09 0.00 13 14 15 A A A Frequencies -- 211.7743 283.2510 300.0350 Red. masses -- 26.1904 15.7698 14.9679 Frc consts -- 0.6921 0.7454 0.7939 IR Inten -- 0.0000 180.7851 6.5584 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.38 -0.29 0.06 0.00 -0.24 0.07 0.00 2 17 0.50 0.00 0.00 0.33 0.00 0.00 0.00 -0.01 0.33 3 13 0.00 0.00 0.38 -0.29 -0.06 0.00 0.24 0.07 0.00 4 17 -0.50 0.00 0.00 0.33 0.00 0.00 0.00 -0.01 -0.33 5 17 0.00 0.00 -0.04 -0.04 -0.13 0.00 -0.05 -0.14 0.00 6 6 0.00 0.00 0.15 -0.16 -0.22 0.00 0.15 0.23 0.00 7 1 -0.03 0.00 0.14 -0.14 -0.28 0.01 0.13 0.30 -0.01 8 1 0.00 0.00 0.20 -0.03 -0.12 0.00 0.03 0.14 0.00 9 1 0.03 0.00 0.14 -0.14 -0.28 -0.01 0.13 0.30 0.01 10 6 0.00 0.00 -0.15 -0.16 0.22 0.00 -0.15 0.23 0.00 11 1 0.03 0.00 -0.14 -0.14 0.28 0.01 -0.13 0.30 0.01 12 1 0.00 0.00 -0.20 -0.03 0.12 0.00 -0.03 0.14 0.00 13 1 -0.03 0.00 -0.14 -0.14 0.28 -0.01 -0.13 0.30 -0.01 14 17 0.00 0.00 0.04 -0.04 0.13 0.00 0.05 -0.14 0.00 16 17 18 A A A Frequencies -- 324.7511 447.5917 469.9164 Red. masses -- 12.9270 13.3424 11.9307 Frc consts -- 0.8032 1.5749 1.5522 IR Inten -- 113.6517 157.4392 65.0482 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 0.38 0.25 0.22 0.00 0.27 0.20 0.00 2 17 0.00 0.01 -0.25 -0.04 0.00 0.00 0.00 -0.01 -0.05 3 13 0.00 0.00 0.38 0.25 -0.22 0.00 -0.27 0.20 0.00 4 17 0.00 -0.01 -0.25 -0.04 0.00 0.00 0.00 -0.01 0.05 5 17 0.00 0.00 -0.03 -0.11 -0.25 0.00 -0.10 -0.22 0.00 6 6 0.00 0.00 0.00 -0.08 -0.22 0.00 0.06 0.18 0.00 7 1 -0.17 -0.28 -0.15 -0.10 -0.04 0.00 0.09 -0.04 0.00 8 1 0.00 0.00 -0.17 -0.29 -0.38 0.00 0.33 0.40 0.00 9 1 0.17 0.28 -0.15 -0.10 -0.04 0.00 0.09 -0.04 0.00 10 6 0.00 0.00 0.00 -0.08 0.22 0.00 -0.06 0.18 0.00 11 1 -0.17 0.28 -0.15 -0.10 0.04 0.00 -0.09 -0.04 0.00 12 1 0.00 0.00 -0.17 -0.29 0.38 0.00 -0.33 0.40 0.00 13 1 0.17 -0.28 -0.15 -0.10 0.04 0.00 -0.09 -0.04 0.00 14 17 0.00 0.00 -0.03 -0.11 0.25 0.00 0.10 -0.22 0.00 19 20 21 A A A Frequencies -- 682.5845 688.8309 779.9692 Red. masses -- 6.2528 6.4274 1.2340 Frc consts -- 1.7165 1.7968 0.4423 IR Inten -- 29.1336 79.7383 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.09 0.21 0.00 -0.10 0.21 0.00 0.00 0.00 0.02 2 17 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 3 13 -0.09 -0.21 0.00 0.10 0.22 0.00 0.00 0.00 -0.02 4 17 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 5 17 -0.02 -0.04 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 6 6 0.19 0.27 0.00 -0.19 -0.27 0.00 0.00 0.00 0.09 7 1 0.16 0.35 -0.01 -0.17 -0.35 0.01 -0.26 -0.38 -0.14 8 1 0.06 0.18 0.00 -0.07 -0.19 0.00 0.00 0.00 -0.19 9 1 0.16 0.35 0.01 -0.17 -0.35 -0.01 0.26 0.38 -0.14 10 6 0.19 -0.27 0.00 0.19 -0.27 0.00 0.00 0.00 -0.09 11 1 0.17 -0.35 -0.01 0.16 -0.34 -0.01 0.26 -0.38 0.14 12 1 0.06 -0.19 0.00 0.07 -0.19 0.00 0.00 0.00 0.19 13 1 0.17 -0.35 0.01 0.16 -0.34 0.01 -0.26 0.38 0.14 14 17 -0.02 0.04 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 798.1987 800.5795 811.5889 Red. masses -- 1.2718 1.2690 1.2973 Frc consts -- 0.4774 0.4792 0.5035 IR Inten -- 132.5528 173.8979 63.9298 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.00 -0.03 -0.02 -0.02 0.00 -0.03 -0.03 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 -0.02 0.02 0.00 0.03 -0.03 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 0.08 -0.06 0.00 -0.08 0.06 0.00 7 1 -0.26 -0.38 -0.13 -0.01 0.30 -0.03 0.01 -0.31 0.03 8 1 0.00 0.00 -0.19 -0.38 -0.40 0.00 0.38 0.40 0.00 9 1 0.26 0.38 -0.13 -0.01 0.30 0.03 0.01 -0.31 -0.03 10 6 0.00 0.00 0.10 0.08 0.06 0.00 0.08 0.06 0.00 11 1 -0.26 0.38 -0.13 -0.01 -0.30 -0.03 -0.01 -0.30 -0.03 12 1 0.00 0.00 -0.19 -0.38 0.40 0.00 -0.38 0.40 0.00 13 1 0.26 -0.38 -0.13 -0.01 -0.30 0.03 -0.01 -0.30 0.03 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1326.7114 1327.8957 1493.0221 Red. masses -- 1.1887 1.1880 1.0557 Frc consts -- 1.2328 1.2342 1.3865 IR Inten -- 9.1607 28.7870 7.2279 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 -0.05 -0.08 0.00 0.05 0.08 0.00 -0.04 0.02 0.00 7 1 0.13 0.36 0.14 -0.13 -0.36 -0.14 0.36 -0.09 0.27 8 1 0.32 0.24 0.00 -0.33 -0.24 0.00 -0.21 -0.13 0.00 9 1 0.13 0.36 -0.14 -0.13 -0.36 0.14 0.36 -0.09 -0.27 10 6 -0.05 0.08 0.00 -0.05 0.08 0.00 -0.04 -0.02 0.00 11 1 0.13 -0.36 0.14 0.13 -0.36 0.14 0.37 0.10 0.28 12 1 0.33 -0.24 0.00 0.32 -0.23 0.00 -0.21 0.13 0.00 13 1 0.13 -0.36 -0.14 0.13 -0.36 -0.14 0.37 0.10 -0.27 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1493.8533 1494.2624 1495.3047 Red. masses -- 1.0559 1.0552 1.0559 Frc consts -- 1.3883 1.3881 1.3910 IR Inten -- 0.0002 3.0181 10.9419 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 0.05 0.04 -0.03 0.00 0.00 0.00 -0.05 7 1 -0.13 0.30 -0.05 -0.37 0.10 -0.27 0.13 -0.31 0.05 8 1 0.00 0.00 -0.52 0.21 0.14 0.00 0.00 0.00 0.52 9 1 0.14 -0.31 -0.05 -0.37 0.09 0.27 -0.13 0.31 0.05 10 6 0.00 0.00 -0.05 -0.04 -0.02 0.00 0.00 0.00 -0.05 11 1 0.13 0.31 0.05 0.36 0.10 0.27 0.13 0.31 0.05 12 1 0.00 0.00 0.52 -0.21 0.13 0.00 0.00 0.00 0.52 13 1 -0.14 -0.31 0.05 0.36 0.09 -0.27 -0.13 -0.31 0.05 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3053.5091 3053.6315 3142.9767 Red. masses -- 1.0325 1.0325 1.0982 Frc consts -- 5.6718 5.6723 6.3915 IR Inten -- 1.0093 2.7304 2.2866 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 0.02 0.00 0.02 0.03 0.00 0.00 0.00 0.00 7 1 -0.20 -0.01 0.29 -0.27 -0.01 0.39 -0.01 0.00 0.01 8 1 0.21 -0.25 0.00 0.28 -0.33 0.00 0.00 0.00 0.00 9 1 -0.20 -0.01 -0.29 -0.27 -0.01 -0.39 0.01 0.00 0.01 10 6 0.02 -0.03 0.00 -0.02 0.02 0.00 0.00 0.00 0.09 11 1 -0.27 0.01 0.39 0.20 -0.01 -0.29 0.42 -0.04 -0.56 12 1 0.28 0.33 0.00 -0.21 -0.25 0.00 0.00 0.00 0.03 13 1 -0.27 0.01 -0.39 0.20 -0.01 0.29 -0.42 0.04 -0.56 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3143.1421 3150.4598 3150.7581 Red. masses -- 1.0982 1.0989 1.0989 Frc consts -- 6.3922 6.4264 6.4273 IR Inten -- 2.5116 5.4139 2.9156 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 0.07 -0.04 0.00 -0.04 0.03 0.00 7 1 0.42 0.04 -0.56 -0.18 -0.03 0.27 0.11 0.02 -0.17 8 1 0.00 0.00 0.03 -0.44 0.56 0.00 0.27 -0.34 0.00 9 1 -0.42 -0.04 -0.56 -0.18 -0.03 -0.27 0.11 0.02 0.17 10 6 0.00 0.00 0.00 0.04 0.03 0.00 0.07 0.04 0.00 11 1 0.01 0.00 -0.01 -0.11 0.02 0.17 -0.18 0.03 0.27 12 1 0.00 0.00 0.00 -0.27 -0.34 0.00 -0.44 -0.57 0.00 13 1 -0.01 0.00 -0.01 -0.11 0.02 -0.17 -0.18 0.03 -0.27 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 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 17 and mass 34.96885 Molecular mass: 223.88544 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1917.939953947.432734472.97123 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 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) 0.04516 0.02194 0.01936 Rotational constants (GHZ): 0.94098 0.45719 0.40348 Zero-point vibrational energy 210937.8 (Joules/Mol) 50.41534 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 35.57 88.25 111.47 117.32 142.88 (Kelvin) 151.51 162.65 180.13 197.19 211.78 235.03 296.26 304.70 407.53 431.68 467.24 643.98 676.10 982.09 991.07 1122.20 1148.43 1151.85 1167.69 1908.84 1910.54 2148.12 2149.32 2149.91 2151.41 4393.31 4393.49 4522.04 4522.27 4532.80 4533.23 Zero-point correction= 0.080342 (Hartree/Particle) Thermal correction to Energy= 0.094670 Thermal correction to Enthalpy= 0.095614 Thermal correction to Gibbs Free Energy= 0.036215 Sum of electronic and zero-point Energies= -2405.609487 Sum of electronic and thermal Energies= -2405.595159 Sum of electronic and thermal Enthalpies= -2405.594215 Sum of electronic and thermal Free Energies= -2405.653614 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 59.406 43.568 125.015 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.120 Rotational 0.889 2.981 31.893 Vibrational 57.629 37.606 51.001 Vibration 1 0.593 1.985 6.213 Vibration 2 0.597 1.973 4.414 Vibration 3 0.599 1.964 3.954 Vibration 4 0.600 1.962 3.853 Vibration 5 0.604 1.950 3.468 Vibration 6 0.605 1.945 3.354 Vibration 7 0.607 1.939 3.216 Vibration 8 0.610 1.928 3.019 Vibration 9 0.614 1.916 2.845 Vibration 10 0.617 1.906 2.708 Vibration 11 0.623 1.887 2.511 Vibration 12 0.640 1.831 2.080 Vibration 13 0.643 1.823 2.028 Vibration 14 0.682 1.705 1.514 Vibration 15 0.693 1.674 1.417 Vibration 16 0.709 1.626 1.286 Vibration 17 0.807 1.366 0.803 Vibration 18 0.827 1.317 0.738 Q Log10(Q) Ln(Q) Total Bot 0.219906D-16 -16.657763 -38.355916 Total V=0 0.198106D+21 20.296898 46.735334 Vib (Bot) 0.801723D-31 -31.095976 -71.601131 Vib (Bot) 1 0.837714D+01 0.923096 2.125507 Vib (Bot) 2 0.336618D+01 0.527138 1.213780 Vib (Bot) 3 0.265915D+01 0.424743 0.978006 Vib (Bot) 4 0.252492D+01 0.402248 0.926211 Vib (Bot) 5 0.206690D+01 0.315320 0.726050 Vib (Bot) 6 0.194682D+01 0.289326 0.666198 Vib (Bot) 7 0.181058D+01 0.257818 0.593648 Vib (Bot) 8 0.163027D+01 0.212259 0.488745 Vib (Bot) 9 0.148475D+01 0.171652 0.395243 Vib (Bot) 10 0.137869D+01 0.139466 0.321132 Vib (Bot) 11 0.123630D+01 0.092126 0.212127 Vib (Bot) 12 0.966151D+00 -0.014955 -0.034435 Vib (Bot) 13 0.937198D+00 -0.028169 -0.064860 Vib (Bot) 14 0.677599D+00 -0.169027 -0.389200 Vib (Bot) 15 0.633836D+00 -0.198023 -0.455965 Vib (Bot) 16 0.577198D+00 -0.238675 -0.549569 Vib (Bot) 17 0.383881D+00 -0.415803 -0.957422 Vib (Bot) 18 0.358970D+00 -0.444941 -1.024515 Vib (V=0) 0.722245D+06 5.858685 13.490120 Vib (V=0) 1 0.889205D+01 0.949002 2.185158 Vib (V=0) 2 0.390312D+01 0.591411 1.361775 Vib (V=0) 3 0.320575D+01 0.505930 1.164946 Vib (V=0) 4 0.307395D+01 0.487697 1.122965 Vib (V=0) 5 0.262652D+01 0.419380 0.965659 Vib (V=0) 6 0.251000D+01 0.399674 0.920284 Vib (V=0) 7 0.237835D+01 0.376276 0.866407 Vib (V=0) 8 0.220522D+01 0.343452 0.790828 Vib (V=0) 9 0.206667D+01 0.315272 0.725941 Vib (V=0) 10 0.196655D+01 0.293706 0.676283 Vib (V=0) 11 0.183359D+01 0.263301 0.606273 Vib (V=0) 12 0.158786D+01 0.200813 0.462390 Vib (V=0) 13 0.156223D+01 0.193746 0.446117 Vib (V=0) 14 0.134210D+01 0.127786 0.294239 Vib (V=0) 15 0.130731D+01 0.116378 0.267971 Vib (V=0) 16 0.126365D+01 0.101626 0.234003 Vib (V=0) 17 0.113037D+01 0.053220 0.122544 Vib (V=0) 18 0.111552D+01 0.047476 0.109317 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.131672D+09 8.119494 18.695826 Rotational 0.208314D+07 6.318719 14.549389 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000025475 -0.000040163 0.000002037 2 17 -0.000009345 0.000009595 0.000003553 3 13 -0.000019744 0.000019224 -0.000002119 4 17 -0.000006300 0.000009553 -0.000003533 5 17 0.000010896 0.000006423 -0.000000611 6 6 -0.000010720 0.000000574 0.000000702 7 1 0.000002080 -0.000001456 0.000002818 8 1 0.000015788 -0.000001025 0.000000088 9 1 0.000002378 -0.000001561 -0.000003426 10 6 0.000018540 0.000004535 -0.000000670 11 1 0.000000753 0.000006606 -0.000005544 12 1 -0.000001637 -0.000004407 -0.000000150 13 1 0.000000549 0.000006556 0.000006233 14 17 0.000022239 -0.000014453 0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040163 RMS 0.000011099 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 Al -0.000025( 1) -0.000040( 15) 0.000002( 29) 2 Cl -0.000009( 2) 0.000010( 16) 0.000004( 30) 3 Al -0.000020( 3) 0.000019( 17) -0.000002( 31) 4 Cl -0.000006( 4) 0.000010( 18) -0.000004( 32) 5 Cl 0.000011( 5) 0.000006( 19) -0.000001( 33) 6 C -0.000011( 6) 0.000001( 20) 0.000001( 34) 7 H 0.000002( 7) -0.000001( 21) 0.000003( 35) 8 H 0.000016( 8) -0.000001( 22) 0.000000( 36) 9 H 0.000002( 9) -0.000002( 23) -0.000003( 37) 10 C 0.000019( 10) 0.000005( 24) -0.000001( 38) 11 H 0.000001( 11) 0.000007( 25) -0.000006( 39) 12 H -0.000002( 12) -0.000004( 26) 0.000000( 40) 13 H 0.000001( 13) 0.000007( 27) 0.000006( 41) 14 Cl 0.000022( 14) -0.000014( 28) 0.000001( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000040163 RMS 0.000011099 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 --- 0.00024 0.00025 0.00026 0.00113 0.00395 Eigenvalues --- 0.00423 0.00425 0.00850 0.01212 0.01466 Eigenvalues --- 0.01813 0.02008 0.04072 0.04638 0.05180 Eigenvalues --- 0.05931 0.06189 0.06542 0.08510 0.10833 Eigenvalues --- 0.10981 0.10984 0.11031 0.12874 0.13995 Eigenvalues --- 0.14671 0.20652 0.23008 0.32317 0.33452 Eigenvalues --- 0.56100 0.56217 0.75607 0.76627 0.77239 Eigenvalues --- 0.80342 Angle between quadratic step and forces= 69.02 degrees. Linear search not attempted -- first point. TrRot= -0.000315 -0.000173 -0.000001 0.000047 -0.000021 0.000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.36896 -0.00003 0.00000 -0.00108 -0.00145 -3.37041 Y1 0.58883 -0.00004 0.00000 -0.00119 -0.00169 0.58714 Z1 -0.00005 0.00000 0.00000 -0.00001 -0.00008 -0.00013 X2 0.00050 -0.00001 0.00000 -0.00101 -0.00145 -0.00095 Y2 0.65792 0.00001 0.00000 -0.00046 -0.00064 0.65728 Z2 3.12931 0.00000 0.00000 0.00002 0.00002 3.12933 X3 3.37017 -0.00002 0.00000 -0.00100 -0.00137 3.36880 Y3 0.58876 0.00002 0.00000 0.00066 0.00080 0.58957 Z3 0.00005 0.00000 0.00000 0.00001 0.00008 0.00013 X4 0.00046 -0.00001 0.00000 -0.00086 -0.00117 -0.00071 Y4 0.65793 0.00001 0.00000 -0.00047 -0.00064 0.65729 Z4 -3.12931 0.00000 0.00000 -0.00003 -0.00003 -3.12933 X5 -5.03941 0.00001 0.00000 -0.00078 -0.00079 -5.04020 Y5 -3.20663 0.00001 0.00000 -0.00112 -0.00177 -3.20840 Z5 0.00010 0.00000 0.00000 -0.00019 -0.00030 -0.00020 X6 5.24994 -0.00001 0.00000 -0.00011 -0.00078 5.24916 Y6 3.75824 0.00000 0.00000 0.00013 0.00046 3.75870 Z6 0.00011 0.00000 0.00000 -0.00001 0.00010 0.00021 X7 6.46076 0.00000 0.00000 -0.00060 -0.00124 6.45952 Y7 3.87726 0.00000 0.00000 -0.00031 0.00012 3.87738 Z7 -1.67598 0.00000 0.00000 -0.00041 -0.00027 -1.67625 X8 3.96951 0.00002 0.00000 0.00109 0.00027 3.96978 Y8 5.38358 0.00000 0.00000 0.00102 0.00122 5.38480 Z8 -0.00077 0.00000 0.00000 0.00084 0.00092 0.00014 X9 6.45936 0.00000 0.00000 0.00072 0.00001 6.45936 Y9 3.87799 0.00000 0.00000 -0.00104 -0.00060 3.87739 Z9 1.67716 0.00000 0.00000 -0.00051 -0.00038 1.67678 X10 -5.25416 0.00002 0.00000 0.00179 0.00112 -5.25304 Y10 3.75507 0.00000 0.00000 0.00051 -0.00015 3.75492 Z10 -0.00010 0.00000 0.00000 0.00001 -0.00010 -0.00020 X11 -6.46539 0.00000 0.00000 0.00261 0.00190 -6.46349 Y11 3.87095 0.00001 0.00000 0.00257 0.00179 3.87273 Z11 1.67595 -0.00001 0.00000 0.00045 0.00031 1.67626 X12 -3.97788 0.00000 0.00000 0.00388 0.00306 -3.97482 Y12 5.38360 0.00000 0.00000 -0.00112 -0.00167 5.38193 Z12 0.00080 0.00000 0.00000 -0.00085 -0.00093 -0.00013 X13 -6.46395 0.00000 0.00000 0.00127 0.00062 -6.46333 Y13 3.87170 0.00001 0.00000 0.00183 0.00105 3.87275 Z13 -1.67714 0.00001 0.00000 0.00050 0.00037 -1.67677 X14 5.04005 0.00002 0.00000 0.00129 0.00128 5.04132 Y14 -3.20649 -0.00001 0.00000 0.00142 0.00172 -3.20477 Z14 -0.00011 0.00000 0.00000 0.00019 0.00030 0.00019 Item Value Threshold Converged? 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