Entering Link 1 = C:\G03W\l1.exe PID= 1188. 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 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\elc08\computational\module 2\mini project\Al2Cl4Me2\BR IDGE freq.chk ------------------------------------ # 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 bridge freq --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.00872 -0.00258 -1.70138 Al 1.29163 -0.00036 0.00003 C -0.00871 -0.00102 1.70138 Al -1.31493 -0.00023 -0.00003 Cl 2.43991 -1.87198 0.00018 Cl -2.42372 -1.89503 0.0002 Cl 2.43719 1.87284 -0.00019 Cl -2.41997 1.8967 -0.00019 H 0.45421 -0.90381 -2.12559 H 0.4576 0.89561 -2.12852 H -0.992 -0.00111 -2.20745 H 0.45743 -0.90016 2.12664 H -0.99208 -0.00346 2.20739 H 0.45433 0.89926 2.12755 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 6 0 -0.008718 -0.002575 -1.701380 2 13 0 1.291630 -0.000356 0.000027 3 6 0 -0.008714 -0.001021 1.701383 4 13 0 -1.314928 -0.000234 -0.000028 5 17 0 2.439909 -1.871983 0.000182 6 17 0 -2.423717 -1.895031 0.000198 7 17 0 2.437187 1.872840 -0.000192 8 17 0 -2.419968 1.896697 -0.000189 9 1 0 0.454210 -0.903805 -2.125593 10 1 0 0.457601 0.895608 -2.128520 11 1 0 -0.992003 -0.001105 -2.207452 12 1 0 0.457432 -0.900161 2.126644 13 1 0 -0.992078 -0.003463 2.207393 14 1 0 0.454329 0.899260 2.127550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Al 2.141424 0.000000 3 C 3.402763 2.141380 0.000000 4 Al 2.144945 2.606558 2.144993 0.000000 5 Cl 3.519343 2.195799 3.519991 4.195503 0.000000 6 Cl 3.508415 4.170563 3.509066 2.195374 4.863681 7 Cl 3.520465 2.195715 3.519822 4.193659 3.744824 8 Cl 3.509332 4.168305 3.508679 2.195327 6.149907 9 H 1.098396 2.456777 3.959175 2.909350 3.065826 10 H 1.098469 2.455416 3.961004 2.911163 4.015031 11 H 1.105875 3.176152 4.030614 2.230920 4.489081 12 H 3.959384 2.455206 1.098450 2.910990 3.065370 13 H 4.030571 3.176129 1.105919 2.230908 4.487949 14 H 3.960862 2.456977 1.098423 2.909630 4.018459 6 7 8 9 10 6 Cl 0.000000 7 Cl 6.150223 0.000000 8 Cl 3.791730 4.857214 0.000000 9 H 3.712678 4.019861 4.541041 0.000000 10 H 4.541046 3.066516 3.716500 1.799419 0.000000 11 H 3.241987 4.488097 3.242337 1.706781 1.706363 12 H 3.716525 4.016515 4.541505 4.252240 4.618572 13 H 3.240267 4.489299 3.243901 4.655871 4.659403 14 H 4.540577 3.067062 3.712646 4.619553 4.256073 11 12 13 14 11 H 0.000000 12 H 4.657634 0.000000 13 H 4.414846 1.706361 0.000000 14 H 4.657765 1.799424 1.706862 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 6 0 -0.008718 -0.002575 -1.701380 2 13 0 1.291630 -0.000356 0.000027 3 6 0 -0.008714 -0.001021 1.701383 4 13 0 -1.314928 -0.000234 -0.000028 5 17 0 2.439909 -1.871983 0.000182 6 17 0 -2.423717 -1.895031 0.000198 7 17 0 2.437187 1.872840 -0.000192 8 17 0 -2.419968 1.896697 -0.000189 9 1 0 0.454210 -0.903805 -2.125593 10 1 0 0.457601 0.895608 -2.128520 11 1 0 -0.992003 -0.001105 -2.207452 12 1 0 0.457432 -0.900161 2.126644 13 1 0 -0.992078 -0.003463 2.207393 14 1 0 0.454329 0.899260 2.127550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8460055 0.4963865 0.3557957 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 872.1163545989 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) = -2405.64852685 A.U. after 13 cycles Convg = 0.1504D-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. 17 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.58D-15 Conv= 1.00D-12. Inverted reduced A of dimension 229 with in-core refinement. Isotropic polarizability for W= 0.000000 98.87 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 -- -101.53290-101.53289-101.53184-101.53183 -56.18475 Alpha occ. eigenvalues -- -56.17536 -10.24585 -10.24583 -9.46665 -9.46664 Alpha occ. eigenvalues -- -9.46540 -9.46539 -7.22727 -7.22726 -7.22596 Alpha occ. eigenvalues -- -7.22594 -7.22069 -7.22067 -7.22047 -7.22045 Alpha occ. eigenvalues -- -7.21940 -7.21937 -7.21936 -7.21934 -4.27399 Alpha occ. eigenvalues -- -4.26648 -2.82698 -2.82665 -2.82656 -2.81941 Alpha occ. eigenvalues -- -2.81908 -2.81890 -0.84173 -0.83623 -0.82714 Alpha occ. eigenvalues -- -0.82572 -0.78449 -0.77631 -0.52068 -0.50865 Alpha occ. eigenvalues -- -0.50043 -0.49097 -0.48118 -0.41913 -0.40743 Alpha occ. eigenvalues -- -0.39013 -0.38727 -0.38227 -0.34738 -0.34599 Alpha occ. eigenvalues -- -0.34365 -0.33987 -0.33907 -0.33710 -0.33456 Alpha occ. eigenvalues -- -0.33137 Alpha virt. eigenvalues -- -0.07334 -0.04428 -0.02054 -0.01392 0.01123 Alpha virt. eigenvalues -- 0.01710 0.02949 0.05746 0.06315 0.07856 Alpha virt. eigenvalues -- 0.10274 0.10550 0.13039 0.14164 0.15349 Alpha virt. eigenvalues -- 0.18619 0.19264 0.20700 0.23169 0.24240 Alpha virt. eigenvalues -- 0.25920 0.29983 0.37647 0.40998 0.42804 Alpha virt. eigenvalues -- 0.43186 0.46334 0.47512 0.51530 0.52661 Alpha virt. eigenvalues -- 0.53655 0.57239 0.58520 0.58690 0.59888 Alpha virt. eigenvalues -- 0.62711 0.64908 0.65196 0.69428 0.70508 Alpha virt. eigenvalues -- 0.71517 0.77727 0.78844 0.81678 0.89303 Alpha virt. eigenvalues -- 0.90928 0.93381 0.94373 1.00783 1.04712 Alpha virt. eigenvalues -- 1.04924 1.24029 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.858279 0.118187 -0.057165 0.131570 -0.025298 -0.021318 2 Al 0.118187 11.477695 0.118208 -0.229457 0.342907 -0.012522 3 C -0.057165 0.118208 5.858281 0.131551 -0.025306 -0.021320 4 Al 0.131570 -0.229457 0.131551 11.556171 -0.013178 0.351228 5 Cl -0.025298 0.342907 -0.025306 -0.013178 17.067764 -0.000008 6 Cl -0.021318 -0.012522 -0.021320 0.351228 -0.000008 17.043513 7 Cl -0.025275 0.342936 -0.025268 -0.013219 -0.028936 0.000009 8 Cl -0.021285 -0.012594 -0.021281 0.351432 0.000009 -0.022472 9 H 0.344637 0.007241 0.000419 -0.011128 -0.000125 -0.000480 10 H 0.344508 0.007260 0.000421 -0.011153 -0.000496 0.000329 11 H 0.338238 -0.009579 0.000329 0.005098 0.000312 -0.004932 12 H 0.000419 0.007255 0.344488 -0.011139 -0.000112 -0.000473 13 H 0.000329 -0.009580 0.338229 0.005101 0.000310 -0.004922 14 H 0.000421 0.007240 0.344654 -0.011138 -0.000484 0.000327 7 8 9 10 11 12 1 C -0.025275 -0.021285 0.344637 0.344508 0.338238 0.000419 2 Al 0.342936 -0.012594 0.007241 0.007260 -0.009579 0.007255 3 C -0.025268 -0.021281 0.000419 0.000421 0.000329 0.344488 4 Al -0.013219 0.351432 -0.011128 -0.011153 0.005098 -0.011139 5 Cl -0.028936 0.000009 -0.000125 -0.000496 0.000312 -0.000112 6 Cl 0.000009 -0.022472 -0.000480 0.000329 -0.004932 -0.000473 7 Cl 17.067641 -0.000011 -0.000479 -0.000119 0.000309 -0.000491 8 Cl -0.000011 17.043169 0.000327 -0.000477 -0.004935 0.000329 9 H -0.000479 0.000327 0.425425 -0.022716 -0.013003 -0.000028 10 H -0.000119 -0.000477 -0.022716 0.425646 -0.012969 0.000003 11 H 0.000309 -0.004935 -0.013003 -0.012969 0.436899 0.000009 12 H -0.000491 0.000329 -0.000028 0.000003 0.000009 0.425671 13 H 0.000311 -0.004947 0.000009 0.000009 -0.000001 -0.012981 14 H -0.000134 -0.000484 0.000003 -0.000028 0.000009 -0.022716 13 14 1 C 0.000329 0.000421 2 Al -0.009580 0.007240 3 C 0.338229 0.344654 4 Al 0.005101 -0.011138 5 Cl 0.000310 -0.000484 6 Cl -0.004922 0.000327 7 Cl 0.000311 -0.000134 8 Cl -0.004947 -0.000484 9 H 0.000009 0.000003 10 H 0.000009 -0.000028 11 H -0.000001 0.000009 12 H -0.012981 -0.022716 13 H 0.436911 -0.012989 14 H -0.012989 0.425402 Mulliken atomic charges: 1 1 C -0.986249 2 Al 0.844803 3 C -0.986240 4 Al 0.768261 5 Cl -0.317357 6 Cl -0.306959 7 Cl -0.317274 8 Cl -0.306779 9 H 0.269899 10 H 0.269782 11 H 0.264218 12 H 0.269764 13 H 0.264213 14 H 0.269917 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.182350 2 Al 0.844803 3 C -0.182345 4 Al 0.768261 5 Cl -0.317357 6 Cl -0.306959 7 Cl -0.317274 8 Cl -0.306779 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.783830 2 Al 1.642722 3 C -0.783797 4 Al 1.578649 5 Cl -0.556732 6 Cl -0.558913 7 Cl -0.556655 8 Cl -0.558815 9 H 0.089548 10 H 0.089685 11 H 0.109467 12 H 0.089685 13 H 0.109453 14 H 0.089534 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.495130 2 Al 1.642722 3 C -0.495125 4 Al 1.578649 5 Cl -0.556732 6 Cl -0.558913 7 Cl -0.556655 8 Cl -0.558815 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2925.1587 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1673 Y= -0.0069 Z= 0.0000 Tot= 0.1674 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.1449 YY= -109.4161 ZZ= -80.6444 XY= 0.0004 XZ= 0.0002 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.7431 YY= -8.0143 ZZ= 20.7574 XY= 0.0004 XZ= 0.0002 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7234 YYY= -0.0249 ZZZ= -0.0004 XYY= 2.6620 XXY= 0.0670 XXZ= 0.0001 XZZ= -2.1679 YZZ= -0.0074 YYZ= 0.0000 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2425.5454 YYYY= -1297.6906 ZZZZ= -379.6934 XXXY= -0.0218 XXXZ= 0.0004 YYYX= 0.0045 YYYZ= 0.0310 ZZZX= 0.0008 ZZZY= -0.0313 XXYY= -680.1593 XXZZ= -431.0804 YYZZ= -272.1399 XXYZ= -0.0131 YYXZ= -0.0004 ZZXY= 0.0165 N-N= 8.721163545989D+02 E-N=-7.459831382557D+03 KE= 2.400310551348D+03 Exact polarizability: 105.326 0.004 114.149 -0.001 -0.004 77.145 Approx polarizability: 127.837 0.008 164.571 -0.001 -0.012 98.919 Full mass-weighted force constant matrix: Low frequencies --- -134.9463 -121.6846 -0.3910 0.0035 0.0035 0.0039 Low frequencies --- 2.8632 6.5670 34.0235 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 107.8770820 139.5106311 69.0514950 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 -- -134.9460 -121.6844 34.0216 Red. masses -- 1.0941 1.1434 13.1482 Frc consts -- 0.0117 0.0100 0.0090 IR Inten -- 0.3704 0.0001 5.0112 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 0.07 0.00 0.00 0.23 0.00 2 13 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.00 3 6 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 0.23 0.00 4 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 5 17 0.00 -0.01 0.00 0.00 0.00 0.02 -0.26 -0.09 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.01 0.28 -0.08 0.00 7 17 0.00 -0.01 0.00 0.00 0.00 -0.02 0.26 -0.09 0.00 8 17 0.00 0.00 0.00 0.00 0.00 -0.01 -0.28 -0.08 0.00 9 1 0.34 0.25 -0.05 0.33 0.25 -0.05 -0.10 0.21 -0.07 10 1 -0.34 0.25 0.05 -0.33 0.25 0.05 0.10 0.21 0.07 11 1 0.00 -0.40 0.00 0.00 -0.36 0.00 0.00 0.41 0.00 12 1 0.33 0.24 0.04 -0.34 -0.26 -0.05 -0.10 0.21 0.07 13 1 0.00 -0.38 0.00 0.00 0.37 0.00 0.00 0.41 0.00 14 1 -0.33 0.24 -0.04 0.34 -0.26 0.05 0.10 0.21 -0.07 4 5 6 A A A Frequencies -- 64.1044 95.8017 116.3702 Red. masses -- 33.7040 34.0008 27.8335 Frc consts -- 0.0816 0.1839 0.2221 IR Inten -- 0.0000 0.3238 0.0961 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.04 0.00 0.05 0.00 -0.06 0.00 2 13 0.00 0.00 0.00 0.09 0.00 0.00 0.00 -0.36 0.00 3 6 0.00 0.03 0.00 0.04 0.00 -0.05 0.00 -0.06 0.00 4 13 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.38 0.00 5 17 0.00 0.00 0.49 0.42 0.19 0.00 0.34 -0.17 0.00 6 17 0.00 0.00 -0.50 -0.46 0.24 0.00 0.33 0.19 0.00 7 17 0.00 0.00 -0.49 0.42 -0.19 0.00 -0.34 -0.17 0.00 8 17 0.00 0.00 0.50 -0.46 -0.24 0.00 -0.33 0.19 0.00 9 1 -0.04 -0.07 0.04 0.05 0.00 0.04 -0.06 -0.13 0.07 10 1 0.04 -0.07 -0.04 0.05 0.00 0.04 0.06 -0.13 -0.07 11 1 0.00 -0.04 0.00 0.05 0.00 0.02 0.00 -0.13 0.00 12 1 0.04 0.07 0.04 0.05 0.00 -0.04 -0.06 -0.13 -0.07 13 1 0.00 0.04 0.00 0.05 0.00 -0.02 0.00 -0.13 0.00 14 1 -0.04 0.07 -0.04 0.05 0.00 -0.04 0.07 -0.13 0.07 7 8 9 A A A Frequencies -- 129.2095 134.1021 148.5989 Red. masses -- 7.0862 18.1734 10.3409 Frc consts -- 0.0697 0.1926 0.1345 IR Inten -- 0.2226 28.9554 42.6168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.02 -0.25 0.00 0.01 -0.01 0.00 0.30 2 13 0.00 0.00 -0.29 -0.25 0.00 0.00 0.00 0.00 0.30 3 6 0.05 0.00 0.02 -0.25 0.00 -0.01 0.01 0.00 0.30 4 13 0.00 0.00 0.34 -0.26 0.00 0.00 0.00 0.00 0.22 5 17 0.00 0.00 0.07 0.18 0.28 0.00 0.00 0.00 -0.17 6 17 0.00 0.00 -0.10 0.13 -0.24 0.00 0.00 0.00 -0.16 7 17 0.00 0.00 0.07 0.18 -0.28 0.00 0.00 0.00 -0.17 8 17 0.00 0.00 -0.10 0.13 0.24 0.00 0.00 0.00 -0.16 9 1 -0.22 0.00 -0.17 -0.25 0.00 0.01 0.02 0.00 0.33 10 1 -0.22 0.00 -0.17 -0.25 0.00 0.01 0.01 0.00 0.33 11 1 -0.25 0.00 0.41 -0.25 0.00 0.00 0.02 0.00 0.24 12 1 0.22 0.00 -0.17 -0.25 0.00 -0.01 -0.01 0.00 0.33 13 1 0.25 0.00 0.41 -0.25 0.00 0.00 -0.02 0.00 0.24 14 1 0.22 0.00 -0.17 -0.25 0.00 -0.01 -0.01 0.00 0.33 10 11 12 A A A Frequencies -- 175.1392 210.2489 261.0160 Red. masses -- 2.2148 2.3972 28.9531 Frc consts -- 0.0400 0.0624 1.1622 IR Inten -- 0.0001 1.6032 0.0703 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.20 0.00 0.00 0.19 0.00 0.00 0.00 -0.17 2 13 0.00 0.00 0.00 0.00 -0.06 0.00 -0.30 0.00 0.00 3 6 0.00 -0.20 0.00 0.00 0.19 0.00 0.00 0.00 0.17 4 13 0.00 0.00 0.00 0.00 -0.04 0.00 0.31 0.00 0.00 5 17 0.00 0.00 0.05 0.06 -0.03 0.00 -0.17 0.37 0.00 6 17 0.00 0.00 0.04 -0.04 -0.03 0.00 0.16 0.38 0.00 7 17 0.00 0.00 -0.05 -0.06 -0.03 0.00 -0.16 -0.37 0.00 8 17 0.00 0.00 -0.04 0.04 -0.03 0.00 0.16 -0.38 0.00 9 1 -0.18 0.17 -0.14 -0.14 0.21 -0.19 0.01 0.00 -0.14 10 1 0.18 0.17 0.14 0.14 0.21 0.19 0.01 0.00 -0.14 11 1 0.00 0.54 0.00 0.00 0.50 0.00 -0.05 0.00 -0.06 12 1 0.18 -0.17 -0.13 -0.14 0.21 0.19 0.01 0.00 0.14 13 1 0.00 -0.54 0.00 0.00 0.50 0.00 -0.05 0.00 0.06 14 1 -0.18 -0.17 0.14 0.14 0.21 -0.19 0.01 0.00 0.14 13 14 15 A A A Frequencies -- 288.8347 339.6166 428.9700 Red. masses -- 4.7205 4.5903 5.3125 Frc consts -- 0.2320 0.3119 0.5760 IR Inten -- 0.0099 14.1287 2.5734 Atom AN X Y Z X Y Z X Y Z 1 6 0.38 0.00 0.00 0.30 0.00 0.00 0.02 0.00 0.40 2 13 0.00 0.00 -0.06 -0.02 0.00 0.00 0.04 0.00 0.00 3 6 -0.38 0.00 0.00 0.30 0.00 0.00 0.02 0.00 -0.40 4 13 0.00 0.00 0.08 -0.02 0.00 0.00 -0.11 0.00 0.00 5 17 0.00 0.00 -0.05 -0.06 0.09 0.00 -0.03 0.03 0.00 6 17 0.00 0.00 0.04 -0.06 -0.09 0.00 0.04 0.06 0.00 7 17 0.00 0.00 -0.05 -0.06 -0.09 0.00 -0.03 -0.03 0.00 8 17 0.00 0.00 0.04 -0.06 0.09 0.00 0.04 -0.06 0.00 9 1 0.33 0.01 -0.07 0.35 0.00 0.05 0.02 0.01 0.37 10 1 0.33 -0.01 -0.07 0.35 0.00 0.05 0.02 -0.01 0.37 11 1 0.31 0.00 0.14 0.36 0.00 -0.10 0.12 0.00 0.19 12 1 -0.33 0.00 -0.07 0.35 0.00 -0.05 0.02 0.01 -0.37 13 1 -0.31 0.00 0.14 0.36 0.00 0.10 0.12 0.00 -0.19 14 1 -0.33 0.01 -0.07 0.35 0.00 -0.05 0.02 -0.01 -0.37 16 17 18 A A A Frequencies -- 436.2487 524.9641 530.8760 Red. masses -- 13.2522 11.6106 22.5002 Frc consts -- 1.4860 1.8852 3.7361 IR Inten -- 304.5346 137.7727 14.1164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.00 0.11 0.00 0.07 0.00 0.00 0.05 0.06 2 13 0.39 0.00 0.00 0.00 0.46 0.00 0.00 -0.34 -0.04 3 6 -0.22 0.00 -0.11 0.00 0.07 0.00 0.00 0.05 0.06 4 13 0.35 0.00 0.00 0.00 0.21 0.00 0.00 0.65 -0.03 5 17 -0.10 0.15 0.00 0.11 -0.18 0.00 -0.07 0.12 0.00 6 17 -0.08 -0.13 0.00 -0.05 -0.09 0.00 -0.15 -0.25 0.00 7 17 -0.10 -0.15 0.00 -0.11 -0.18 0.00 0.07 0.12 0.00 8 17 -0.08 0.13 0.00 0.05 -0.09 0.00 0.15 -0.25 0.00 9 1 -0.28 0.00 0.06 -0.03 -0.12 0.37 -0.07 -0.09 0.24 10 1 -0.28 0.00 0.06 0.03 -0.12 -0.36 0.09 -0.09 -0.12 11 1 -0.25 0.00 0.14 0.00 -0.11 0.00 0.03 -0.13 0.00 12 1 -0.28 0.00 -0.06 -0.03 -0.12 -0.36 -0.09 -0.09 -0.11 13 1 -0.25 0.00 -0.14 0.00 -0.11 0.00 -0.03 -0.13 0.00 14 1 -0.28 0.00 -0.06 0.03 -0.12 0.37 0.07 -0.09 0.24 19 20 21 A A A Frequencies -- 531.0798 553.7331 707.7214 Red. masses -- 6.0000 15.9587 1.2085 Frc consts -- 0.9971 2.8830 0.3566 IR Inten -- 140.8939 0.1098 10.1989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.35 0.01 0.00 -0.25 0.04 0.00 0.04 2 13 0.00 0.01 -0.23 0.48 0.00 0.00 0.00 0.00 0.03 3 6 0.01 0.00 0.35 0.01 0.00 0.25 -0.04 0.00 0.04 4 13 0.00 -0.03 -0.17 -0.47 0.00 0.00 0.00 0.00 -0.07 5 17 0.00 0.00 0.01 -0.07 0.10 0.00 0.00 0.00 0.00 6 17 0.01 0.01 0.01 0.07 0.10 0.00 0.00 0.00 0.00 7 17 0.00 0.00 0.01 -0.07 -0.10 0.00 0.00 0.00 0.00 8 17 -0.01 0.01 0.01 0.07 -0.09 0.00 0.00 0.00 0.00 9 1 0.05 0.00 0.38 -0.02 0.00 -0.28 -0.21 0.00 -0.22 10 1 0.04 0.01 0.40 -0.02 0.00 -0.28 -0.21 0.00 -0.22 11 1 0.17 0.01 0.02 -0.05 0.00 -0.14 -0.22 0.00 0.51 12 1 -0.04 0.00 0.40 -0.02 0.00 0.28 0.21 0.00 -0.22 13 1 -0.17 0.01 0.02 -0.05 0.00 0.14 0.22 0.00 0.51 14 1 -0.05 0.00 0.38 -0.02 0.00 0.28 0.21 0.00 -0.21 22 23 24 A A A Frequencies -- 730.8193 762.8906 838.6304 Red. masses -- 1.1337 1.2490 1.4212 Frc consts -- 0.3568 0.4283 0.5889 IR Inten -- 329.0592 0.0002 159.7287 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.02 0.00 0.10 0.00 0.00 -0.11 0.00 2 13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 3 6 0.07 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.11 0.00 4 13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 1 -0.18 0.00 -0.23 -0.06 -0.15 0.45 0.07 0.15 -0.44 10 1 -0.18 0.00 -0.23 0.06 -0.15 -0.45 -0.07 0.15 0.44 11 1 -0.21 0.00 0.52 0.00 -0.19 0.00 0.00 0.19 0.00 12 1 -0.18 0.00 0.23 0.06 0.15 0.45 0.07 0.15 0.44 13 1 -0.21 0.00 -0.53 0.00 0.19 0.00 0.00 0.19 0.00 14 1 -0.18 0.00 0.23 -0.06 0.15 -0.45 -0.07 0.15 -0.44 25 26 27 A A A Frequencies -- 1381.2583 1384.8862 1484.5547 Red. masses -- 1.1391 1.1206 1.0436 Frc consts -- 1.2805 1.2662 1.3551 IR Inten -- 155.3858 4.8776 0.0007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.08 0.01 0.00 -0.07 0.00 0.04 0.00 2 13 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.08 0.01 0.00 0.07 0.00 -0.04 0.00 4 13 0.00 0.00 0.01 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 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 0.18 -0.39 0.03 -0.18 0.39 -0.31 -0.04 -0.21 10 1 -0.03 -0.18 -0.39 0.03 0.18 0.39 0.31 -0.04 0.21 11 1 0.17 0.00 -0.32 -0.16 0.00 0.31 0.00 -0.47 0.00 12 1 0.03 -0.18 -0.38 0.03 -0.18 -0.39 0.31 0.04 -0.21 13 1 -0.17 0.00 -0.32 -0.17 0.00 -0.32 0.00 0.47 0.00 14 1 0.03 0.18 -0.38 0.03 0.18 -0.39 -0.31 0.04 0.21 28 29 30 A A A Frequencies -- 1493.6497 1493.8855 1497.1722 Red. masses -- 1.0694 1.0448 1.0673 Frc consts -- 1.4056 1.3738 1.4096 IR Inten -- 36.5155 37.1593 14.3068 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.00 0.02 -0.04 0.00 -0.05 0.00 0.00 2 13 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.05 0.01 0.00 -0.02 -0.04 0.00 -0.05 0.00 0.00 4 13 0.00 0.00 0.01 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 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.46 -0.24 -0.02 0.18 -0.03 0.22 0.38 0.24 -0.05 10 1 -0.27 0.22 0.11 -0.40 0.11 -0.19 0.38 -0.24 -0.04 11 1 0.15 -0.14 -0.24 0.05 0.44 -0.07 -0.15 0.00 0.25 12 1 0.27 0.22 0.11 0.40 0.11 -0.19 0.38 0.24 0.04 13 1 -0.15 -0.14 -0.24 -0.05 0.44 -0.07 -0.15 0.00 -0.25 14 1 0.45 -0.24 -0.02 -0.18 -0.04 0.22 0.38 -0.24 0.04 31 32 33 A A A Frequencies -- 3001.2094 3001.9247 3065.6641 Red. masses -- 1.0577 1.0575 1.0711 Frc consts -- 5.6133 5.6147 5.9312 IR Inten -- 15.1108 1.0608 0.6605 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.03 0.04 0.00 0.04 -0.05 0.00 0.02 2 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.04 0.00 0.04 0.02 0.00 -0.02 0.05 0.00 0.02 4 13 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 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.07 -0.12 -0.04 0.12 -0.19 -0.07 0.17 -0.35 -0.16 10 1 0.07 0.12 -0.04 0.12 0.19 -0.07 0.17 0.36 -0.16 11 1 -0.43 0.00 -0.21 -0.71 0.00 -0.34 0.20 0.00 0.12 12 1 -0.12 0.19 -0.07 0.07 -0.12 0.04 -0.20 0.42 -0.19 13 1 0.71 0.00 -0.34 -0.43 0.00 0.21 -0.24 0.00 0.14 14 1 -0.12 -0.19 -0.07 0.07 0.12 0.04 -0.20 -0.41 -0.19 34 35 36 A A A Frequencies -- 3066.2144 3132.3941 3133.0288 Red. masses -- 1.0711 1.0997 1.1001 Frc consts -- 5.9333 6.3575 6.3624 IR Inten -- 1.0166 0.0010 1.5103 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.02 0.00 -0.06 0.00 0.00 0.07 0.00 2 13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.05 0.00 0.02 0.00 0.07 0.00 0.00 0.06 0.00 4 13 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 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.20 0.41 0.19 -0.21 0.40 0.19 0.22 -0.42 -0.20 10 1 -0.20 -0.42 0.19 0.21 0.39 -0.19 -0.22 -0.41 0.20 11 1 -0.24 0.00 -0.14 0.00 -0.02 0.00 0.00 0.02 0.00 12 1 -0.17 0.36 -0.16 0.22 -0.41 0.20 0.21 -0.39 0.19 13 1 -0.20 0.00 0.12 0.00 0.02 0.00 0.00 0.02 0.00 14 1 -0.17 -0.36 -0.16 -0.22 -0.42 -0.20 -0.21 -0.40 -0.19 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 13 and mass 26.98154 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Molecular mass: 223.88544 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 2133.249903635.757985072.40804 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00002 Z 0.00000 -0.00002 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) 0.04060 0.02382 0.01708 Rotational constants (GHZ): 0.84601 0.49639 0.35580 2 imaginary frequencies ignored. Zero-point vibrational energy 210416.2 (Joules/Mol) 50.29068 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 48.95 92.23 137.84 167.43 185.90 (Kelvin) 192.94 213.80 251.99 302.50 375.54 415.57 488.63 617.19 627.66 755.31 763.81 764.10 796.70 1018.25 1051.48 1097.63 1206.60 1987.32 1992.54 2135.94 2149.03 2149.37 2154.09 4318.07 4319.09 4410.80 4411.59 4506.81 4507.72 Zero-point correction= 0.080143 (Hartree/Particle) Thermal correction to Energy= 0.092279 Thermal correction to Enthalpy= 0.093223 Thermal correction to Gibbs Free Energy= 0.039461 Sum of electronic and zero-point Energies= -2405.568384 Sum of electronic and thermal Energies= -2405.556248 Sum of electronic and thermal Enthalpies= -2405.555304 Sum of electronic and thermal Free Energies= -2405.609066 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 57.906 39.194 113.152 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.120 Rotational 0.889 2.981 32.042 Vibrational 56.128 33.232 38.989 Vibration 1 0.594 1.983 5.580 Vibration 2 0.597 1.971 4.327 Vibration 3 0.603 1.952 3.538 Vibration 4 0.608 1.936 3.160 Vibration 5 0.612 1.924 2.958 Vibration 6 0.613 1.919 2.886 Vibration 7 0.618 1.904 2.690 Vibration 8 0.627 1.873 2.380 Vibration 9 0.642 1.825 2.042 Vibration 10 0.669 1.744 1.655 Vibration 11 0.685 1.694 1.481 Vibration 12 0.720 1.596 1.214 Vibration 13 0.790 1.407 0.862 Vibration 14 0.797 1.391 0.838 Vibration 15 0.880 1.195 0.599 Vibration 16 0.886 1.182 0.585 Vibration 17 0.886 1.181 0.585 Vibration 18 0.909 1.132 0.536 Q Log10(Q) Ln(Q) Total Bot 0.706917D-18 -18.150631 -41.793373 Total V=0 0.515997D+19 18.712647 43.087462 Vib (Bot) 0.239113D-32 -32.621397 -75.113543 Vib (Bot) 1 0.608414D+01 0.784199 1.805686 Vib (Bot) 2 0.321976D+01 0.507824 1.169307 Vib (Bot) 3 0.214392D+01 0.331208 0.762635 Vib (Bot) 4 0.175755D+01 0.244908 0.563922 Vib (Bot) 5 0.157810D+01 0.198135 0.456222 Vib (Bot) 6 0.151864D+01 0.181455 0.417815 Vib (Bot) 7 0.136509D+01 0.135161 0.311219 Vib (Bot) 8 0.114871D+01 0.060209 0.138636 Vib (Bot) 9 0.944578D+00 -0.024762 -0.057017 Vib (Bot) 10 0.743765D+00 -0.128564 -0.296031 Vib (Bot) 11 0.662506D+00 -0.178810 -0.411726 Vib (Bot) 12 0.546882D+00 -0.262107 -0.603523 Vib (Bot) 13 0.406506D+00 -0.390934 -0.900158 Vib (Bot) 14 0.397448D+00 -0.400720 -0.922691 Vib (Bot) 15 0.306074D+00 -0.514173 -1.183928 Vib (Bot) 16 0.301009D+00 -0.521421 -1.200615 Vib (Bot) 17 0.300836D+00 -0.521670 -1.201189 Vib (Bot) 18 0.282392D+00 -0.549148 -1.264460 Vib (V=0) 0.174535D+05 4.241881 9.767293 Vib (V=0) 1 0.660465D+01 0.819850 1.887775 Vib (V=0) 2 0.375835D+01 0.574997 1.323981 Vib (V=0) 3 0.270145D+01 0.431597 0.993789 Vib (V=0) 4 0.232729D+01 0.366851 0.844705 Vib (V=0) 5 0.215542D+01 0.333531 0.767984 Vib (V=0) 6 0.209883D+01 0.321978 0.741381 Vib (V=0) 7 0.195378D+01 0.290875 0.669764 Vib (V=0) 8 0.175281D+01 0.243734 0.561218 Vib (V=0) 9 0.156875D+01 0.195554 0.450279 Vib (V=0) 10 0.139621D+01 0.144950 0.333759 Vib (V=0) 11 0.133001D+01 0.123854 0.285185 Vib (V=0) 12 0.124100D+01 0.093771 0.215917 Vib (V=0) 13 0.114440D+01 0.058576 0.134877 Vib (V=0) 14 0.113872D+01 0.056417 0.129906 Vib (V=0) 15 0.108624D+01 0.035927 0.082725 Vib (V=0) 16 0.108361D+01 0.034875 0.080303 Vib (V=0) 17 0.108353D+01 0.034839 0.080220 Vib (V=0) 18 0.107423D+01 0.031099 0.071608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.131672D+09 8.119494 18.695826 Rotational 0.224529D+07 6.351272 14.624344 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030575 0.000008789 0.000024028 2 13 0.000021458 -0.000015377 -0.000001457 3 6 -0.000052129 0.000017082 -0.000012076 4 13 -0.000008182 -0.000008183 0.000001498 5 17 0.000009368 0.000007406 -0.000000416 6 17 0.000006535 -0.000002425 -0.000000121 7 17 0.000010946 -0.000000243 0.000000652 8 17 0.000001487 0.000002813 -0.000000376 9 1 0.000020627 0.000013066 -0.000030185 10 1 0.000019540 -0.000024569 -0.000013961 11 1 -0.000029919 0.000009832 -0.000000628 12 1 0.000021691 0.000015957 0.000030682 13 1 -0.000005486 0.000001228 -0.000010772 14 1 0.000014641 -0.000025376 0.000013131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052129 RMS 0.000017201 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000031( 1) 0.000009( 15) 0.000024( 29) 2 Al 0.000021( 2) -0.000015( 16) -0.000001( 30) 3 C -0.000052( 3) 0.000017( 17) -0.000012( 31) 4 Al -0.000008( 4) -0.000008( 18) 0.000001( 32) 5 Cl 0.000009( 5) 0.000007( 19) 0.000000( 33) 6 Cl 0.000007( 6) -0.000002( 20) 0.000000( 34) 7 Cl 0.000011( 7) 0.000000( 21) 0.000001( 35) 8 Cl 0.000001( 8) 0.000003( 22) 0.000000( 36) 9 H 0.000021( 9) 0.000013( 23) -0.000030( 37) 10 H 0.000020( 10) -0.000025( 24) -0.000014( 38) 11 H -0.000030( 11) 0.000010( 25) -0.000001( 39) 12 H 0.000022( 12) 0.000016( 26) 0.000031( 40) 13 H -0.000005( 13) 0.000001( 27) -0.000011( 41) 14 H 0.000015( 14) -0.000025( 28) 0.000013( 42) ------------------------------------------------------------------------ Internal Forces: Max 0.000052129 RMS 0.000017201 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 --- -0.00083 -0.00068 0.00068 0.00465 0.00470 Eigenvalues --- 0.00574 0.00875 0.01038 0.01084 0.01259 Eigenvalues --- 0.01696 0.01806 0.02221 0.02926 0.04132 Eigenvalues --- 0.05340 0.06051 0.08128 0.08788 0.10411 Eigenvalues --- 0.10722 0.11000 0.11908 0.12900 0.14892 Eigenvalues --- 0.17704 0.20991 0.31471 0.31797 0.34626 Eigenvalues --- 0.53797 0.53958 0.71527 0.72243 0.77906 Eigenvalues --- 0.79268 Eigenvalue 1 out of range, new value = 0.000834 Eigenvector: 1 X1 -0.00009 Y1 0.08283 Z1 -0.00025 X2 0.00003 Y2 -0.04453 Z2 0.00002 X3 0.00003 Y3 0.08020 Z3 -0.00005 X4 -0.00002 Y4 0.00786 Z4 -0.00016 X5 -0.05171 Y5 -0.07788 Z5 0.00116 X6 0.01269 Y6 -0.00371 Z6 0.00071 X7 0.05194 Y7 -0.07784 Z7 -0.00083 X8 -0.01282 Y8 -0.00369 Z8 -0.00054 X9 0.33023 Y9 0.27623 Z9 -0.06540 X10 -0.32985 Y10 0.27788 Z10 0.06459 X11 -0.00096 Y11 -0.34856 Z11 0.00016 X12 0.31761 Y12 0.26812 Z12 0.06337 X13 0.00078 Y13 -0.33515 Z13 -0.00061 X14 -0.31810 Y14 0.26691 Z14 -0.06297 Eigenvalue 2 out of range, new value = 0.000684 Eigenvector: 1 X1 -0.00002 Y1 0.07120 Z1 -0.00021 X2 -0.00003 Y2 0.00082 Z2 -0.00005 X3 -0.00007 Y3 -0.07446 Z3 -0.00010 X4 -0.00005 Y4 -0.00012 Z4 -0.00007 X5 0.00121 Y5 0.00161 Z5 0.05526 X6 -0.00028 Y6 0.00009 Z6 0.03759 X7 -0.00102 Y7 0.00145 Z7 -0.05494 X8 0.00049 Y8 0.00027 Z8 -0.03745 X9 0.32479 Y9 0.25574 Z9 -0.05190 X10 -0.32435 Y10 0.25730 Z10 0.05110 X11 -0.00093 Y11 -0.35330 Z11 0.00029 X12 -0.33625 Y12 -0.26751 Z12 -0.05439 X13 -0.00094 Y13 0.36531 Z13 0.00035 X14 0.33655 Y14 -0.26622 Z14 0.05381 Angle between quadratic step and forces= 79.94 degrees. Linear search not attempted -- first point. TrRot= 0.000179 -0.001148 0.000001 0.000059 -0.000003 0.000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.01647 -0.00003 0.00000 -0.00042 -0.00024 -0.01671 Y1 -0.00487 0.00001 0.00000 0.00154 0.00039 -0.00448 Z1 -3.21514 0.00002 0.00000 -0.00014 -0.00014 -3.21528 X2 2.44083 0.00002 0.00000 -0.00003 0.00015 2.44098 Y2 -0.00067 -0.00002 0.00000 -0.00009 -0.00095 -0.00162 Z2 0.00005 0.00000 0.00000 -0.00004 -0.00003 0.00002 X3 -0.01647 -0.00005 0.00000 -0.00045 -0.00028 -0.01675 Y3 -0.00193 0.00002 0.00000 0.00281 0.00166 -0.00027 Z3 3.21515 -0.00001 0.00000 0.00014 0.00014 3.21529 X4 -2.48485 -0.00001 0.00000 -0.00016 0.00002 -2.48483 Y4 -0.00044 -0.00001 0.00000 -0.00014 -0.00158 -0.00203 Z4 -0.00005 0.00000 0.00000 0.00005 0.00004 -0.00001 X5 4.61076 0.00001 0.00000 -0.00210 -0.00150 4.60926 Y5 -3.53754 0.00001 0.00000 -0.00126 -0.00186 -3.53940 Z5 0.00034 0.00000 0.00000 -0.00051 -0.00050 -0.00015 X6 -4.58016 0.00001 0.00000 0.00328 0.00388 -4.57628 Y6 -3.58109 0.00000 0.00000 -0.00207 -0.00376 -3.58485 Z6 0.00037 0.00000 0.00000 -0.00023 -0.00025 0.00013 X7 4.60562 0.00001 0.00000 0.00317 0.00293 4.60854 Y7 3.53915 0.00000 0.00000 -0.00194 -0.00254 3.53661 Z7 -0.00036 0.00000 0.00000 0.00055 0.00057 0.00021 X8 -4.57308 0.00000 0.00000 -0.00298 -0.00323 -4.57630 Y8 3.58424 0.00000 0.00000 -0.00172 -0.00341 3.58083 Z8 -0.00036 0.00000 0.00000 0.00019 0.00018 -0.00018 X9 0.85833 0.00002 0.00000 -0.00524 -0.00485 0.85348 Y9 -1.70794 0.00001 0.00000 -0.00016 -0.00120 -1.70915 Z9 -4.01679 -0.00003 0.00000 -0.00167 -0.00166 -4.01845 X10 0.86474 0.00002 0.00000 0.00452 0.00451 0.86926 Y10 1.69245 -0.00002 0.00000 -0.00068 -0.00172 1.69073 Z10 -4.02232 -0.00001 0.00000 0.00041 0.00041 -4.02191 X11 -1.87461 -0.00003 0.00000 -0.00077 -0.00058 -1.87519 Y11 -0.00209 0.00001 0.00000 0.00908 0.00771 0.00562 Z11 -4.17148 0.00000 0.00000 0.00036 0.00036 -4.17112 X12 0.86442 0.00002 0.00000 0.00091 0.00128 0.86570 Y12 -1.70106 0.00002 0.00000 0.00455 0.00350 -1.69756 Z12 4.01877 0.00003 0.00000 0.00245 0.00245 4.02122 X13 -1.87476 -0.00001 0.00000 -0.00066 -0.00049 -1.87525 Y13 -0.00654 0.00000 0.00000 0.00216 0.00079 -0.00576 Z13 4.17137 -0.00001 0.00000 -0.00026 -0.00026 4.17110 X14 0.85856 0.00001 0.00000 -0.00157 -0.00161 0.85695 Y14 1.69936 -0.00003 0.00000 0.00403 0.00298 1.70234 Z14 4.02049 0.00001 0.00000 -0.00131 -0.00131 4.01918 Item Value Threshold Converged? 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