Entering Link 1 = C:\G03W\l1.exe PID= 3172. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 C.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, 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-G03RevC.01 3-Apr-2004 25-Nov-2015 ****************************************** %chk=\\vmware-host\Shared Folders\Year 3\Labs\Computational\Computational Lab\Op timising Reactants and Products2\Hartree-Fock\Anti\Anti2\react_anti2_HF321G_freq .chk Default route: MaxDisk=2000MB ---------------------------------- # freq rhf/3-21g geom=connectivity ---------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11,27=262144000/1; 10/13=10/2; 11/6=2,8=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.54395 -0.16999 0.52746 H 0.64908 -1.24704 0.6021 H 0.21001 0.19708 1.49293 C -0.54395 0.16999 -0.52746 H -0.64908 1.24704 -0.6021 H -0.21001 -0.19708 -1.49293 C -1.87032 -0.45399 -0.16919 H -1.89027 -1.53075 -0.16576 C -2.95662 0.21886 0.14645 H -2.97551 1.2933 0.15409 H -3.87305 -0.27502 0.40802 C 1.87032 0.45399 0.16919 H 1.89027 1.53075 0.16576 C 2.95662 -0.21886 -0.14645 H 2.97551 -1.2933 -0.15409 H 3.87305 0.27502 -0.40802 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 0.543948 -0.169988 0.527463 2 1 0 0.649079 -1.247043 0.602104 3 1 0 0.210010 0.197077 1.492929 4 6 0 -0.543948 0.169988 -0.527463 5 1 0 -0.649079 1.247043 -0.602104 6 1 0 -0.210010 -0.197077 -1.492929 7 6 0 -1.870320 -0.453993 -0.169193 8 1 0 -1.890270 -1.530751 -0.165757 9 6 0 -2.956622 0.218858 0.146453 10 1 0 -2.975510 1.293304 0.154095 11 1 0 -3.873046 -0.275020 0.408016 12 6 0 1.870320 0.453993 0.169193 13 1 0 1.890270 1.530751 0.165757 14 6 0 2.956622 -0.218858 -0.146453 15 1 0 2.975510 -1.293304 -0.154095 16 1 0 3.873046 0.275020 -0.408016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084745 0.000000 3 H 1.085530 1.752665 0.000000 4 C 1.553052 2.169611 2.156657 0.000000 5 H 2.169611 3.058725 2.495922 1.084745 0.000000 6 H 2.156657 2.495922 3.040908 1.085530 1.752665 7 C 2.528771 2.751581 2.741225 1.508964 2.138310 8 H 2.873612 2.668031 3.185562 2.199074 3.073613 9 C 3.542649 3.918873 3.441080 2.505503 2.634817 10 H 3.829780 4.448789 3.625152 2.763848 2.446684 11 H 4.419857 4.629482 4.251030 3.486552 3.705534 12 C 1.508964 2.138310 2.138905 2.528771 2.751581 13 H 2.199074 3.073613 2.522567 2.873612 2.668031 14 C 2.505503 2.634817 3.225594 3.542649 3.918873 15 H 2.763848 2.446684 3.547100 3.829780 4.448789 16 H 3.486552 3.705534 4.127651 4.419857 4.629482 6 7 8 9 10 6 H 0.000000 7 C 2.138905 0.000000 8 H 2.522567 1.076948 0.000000 9 C 3.225594 1.316212 2.072610 0.000000 10 H 3.547100 2.092608 3.042259 1.074639 0.000000 11 H 4.127651 2.091916 2.416087 1.073389 1.824743 12 C 2.741225 3.864109 4.265377 4.832719 4.918002 13 H 3.185562 4.265377 4.875979 5.021334 4.871584 14 C 3.441080 4.832719 5.021334 5.936653 6.129205 15 H 3.625152 4.918002 4.871584 6.129205 6.496166 16 H 4.251030 5.794372 6.044444 6.852368 6.946624 11 12 13 14 15 11 H 0.000000 12 C 5.794372 0.000000 13 H 6.044444 1.076948 0.000000 14 C 6.852368 1.316212 2.072610 0.000000 15 H 6.946624 2.092608 3.042259 1.074639 0.000000 16 H 7.808354 2.091916 2.416087 1.073389 1.824743 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543948 -0.169988 0.527463 2 1 0 0.649079 -1.247043 0.602104 3 1 0 0.210010 0.197077 1.492929 4 6 0 -0.543948 0.169988 -0.527463 5 1 0 -0.649079 1.247043 -0.602104 6 1 0 -0.210010 -0.197077 -1.492929 7 6 0 -1.870320 -0.453993 -0.169193 8 1 0 -1.890270 -1.530751 -0.165757 9 6 0 -2.956622 0.218858 0.146453 10 1 0 -2.975510 1.293304 0.154095 11 1 0 -3.873046 -0.275020 0.408016 12 6 0 1.870320 0.453993 0.169193 13 1 0 1.890270 1.530751 0.165757 14 6 0 2.956622 -0.218858 -0.146453 15 1 0 2.975510 -1.293304 -0.154095 16 1 0 3.873046 0.275020 -0.408016 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9056159 1.3636338 1.3464286 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0836850135 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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. Keep R1 integrals in memory in canonical form, NReq= 4495620. SCF Done: E(RHF) = -231.692535205 A.U. after 11 cycles Convg = 0.4224D-08 -V/T = 2.0018 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 4252246. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 8.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 27 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4252438. There are 27 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 19 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.21D-15 Conv= 1.00D-12. Inverted reduced A of dimension 185 with in-core refinement. Isotropic polarizability for W= 0.000000 57.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17279 -11.17257 -11.16819 -11.16799 -11.15788 Alpha occ. eigenvalues -- -11.15788 -1.09906 -1.05399 -0.97642 -0.86630 Alpha occ. eigenvalues -- -0.76233 -0.75261 -0.65913 -0.63804 -0.61329 Alpha occ. eigenvalues -- -0.56626 -0.56538 -0.52791 -0.49668 -0.48258 Alpha occ. eigenvalues -- -0.46367 -0.37254 -0.35296 Alpha virt. eigenvalues -- 0.18368 0.19657 0.28201 0.28623 0.30479 Alpha virt. eigenvalues -- 0.32314 0.33423 0.34213 0.37386 0.37414 Alpha virt. eigenvalues -- 0.37828 0.39228 0.43776 0.51318 0.53015 Alpha virt. eigenvalues -- 0.60382 0.60429 0.85538 0.90353 0.92875 Alpha virt. eigenvalues -- 0.94070 0.98694 0.99995 1.01555 1.01838 Alpha virt. eigenvalues -- 1.09458 1.10500 1.11890 1.12365 1.12458 Alpha virt. eigenvalues -- 1.19318 1.21505 1.27301 1.30309 1.33137 Alpha virt. eigenvalues -- 1.36151 1.36848 1.39498 1.39598 1.42243 Alpha virt. eigenvalues -- 1.43029 1.46178 1.62117 1.66279 1.72135 Alpha virt. eigenvalues -- 1.76259 1.81091 1.98560 2.16351 2.22780 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462828 0.391629 0.382643 0.234652 -0.043518 -0.049120 2 H 0.391629 0.499284 -0.022573 -0.043518 0.002815 -0.001045 3 H 0.382643 -0.022573 0.500951 -0.049120 -0.001045 0.003366 4 C 0.234652 -0.043518 -0.049120 5.462828 0.391629 0.382643 5 H -0.043518 0.002815 -0.001045 0.391629 0.499284 -0.022573 6 H -0.049120 -0.001045 0.003366 0.382643 -0.022573 0.500951 7 C -0.082144 -0.000104 0.000964 0.273850 -0.049599 -0.045492 8 H -0.000141 0.001405 0.000209 -0.040160 0.002210 -0.000550 9 C 0.000760 0.000182 0.000917 -0.080024 0.001784 0.000948 10 H 0.000056 0.000003 0.000061 -0.001946 0.002260 0.000057 11 H -0.000070 0.000000 -0.000010 0.002626 0.000055 -0.000059 12 C 0.273850 -0.049599 -0.045492 -0.082144 -0.000104 0.000964 13 H -0.040160 0.002210 -0.000550 -0.000141 0.001405 0.000209 14 C -0.080024 0.001784 0.000948 0.000760 0.000182 0.000917 15 H -0.001946 0.002260 0.000057 0.000056 0.000003 0.000061 16 H 0.002626 0.000055 -0.000059 -0.000070 0.000000 -0.000010 7 8 9 10 11 12 1 C -0.082144 -0.000141 0.000760 0.000056 -0.000070 0.273850 2 H -0.000104 0.001405 0.000182 0.000003 0.000000 -0.049599 3 H 0.000964 0.000209 0.000917 0.000061 -0.000010 -0.045492 4 C 0.273850 -0.040160 -0.080024 -0.001946 0.002626 -0.082144 5 H -0.049599 0.002210 0.001784 0.002260 0.000055 -0.000104 6 H -0.045492 -0.000550 0.000948 0.000057 -0.000059 0.000964 7 C 5.268721 0.398233 0.544586 -0.054791 -0.051146 0.004456 8 H 0.398233 0.459342 -0.040991 0.002310 -0.002116 -0.000032 9 C 0.544586 -0.040991 5.195532 0.399790 0.396009 -0.000055 10 H -0.054791 0.002310 0.399790 0.469509 -0.021664 -0.000001 11 H -0.051146 -0.002116 0.396009 -0.021664 0.466149 0.000001 12 C 0.004456 -0.000032 -0.000055 -0.000001 0.000001 5.268721 13 H -0.000032 0.000000 0.000002 0.000000 0.000000 0.398233 14 C -0.000055 0.000002 0.000000 0.000000 0.000000 0.544586 15 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054791 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051146 13 14 15 16 1 C -0.040160 -0.080024 -0.001946 0.002626 2 H 0.002210 0.001784 0.002260 0.000055 3 H -0.000550 0.000948 0.000057 -0.000059 4 C -0.000141 0.000760 0.000056 -0.000070 5 H 0.001405 0.000182 0.000003 0.000000 6 H 0.000209 0.000917 0.000061 -0.000010 7 C -0.000032 -0.000055 -0.000001 0.000001 8 H 0.000000 0.000002 0.000000 0.000000 9 C 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.398233 0.544586 -0.054791 -0.051146 13 H 0.459342 -0.040991 0.002310 -0.002116 14 C -0.040991 5.195532 0.399790 0.396009 15 H 0.002310 0.399790 0.469509 -0.021664 16 H -0.002116 0.396009 -0.021664 0.466149 Mulliken atomic charges: 1 1 C -0.451920 2 H 0.215212 3 H 0.228732 4 C -0.451920 5 H 0.215212 6 H 0.228732 7 C -0.207447 8 H 0.220279 9 C -0.419438 10 H 0.204357 11 H 0.210225 12 C -0.207447 13 H 0.220279 14 C -0.419438 15 H 0.204357 16 H 0.210225 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007976 2 H 0.000000 3 H 0.000000 4 C -0.007976 5 H 0.000000 6 H 0.000000 7 C 0.012832 8 H 0.000000 9 C -0.004857 10 H 0.000000 11 H 0.000000 12 C 0.012832 13 H 0.000000 14 C -0.004857 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.081287 2 H -0.020754 3 H -0.018757 4 C 0.081287 5 H -0.020754 6 H -0.018757 7 C 0.024184 8 H 0.011275 9 C -0.143485 10 H 0.036965 11 H 0.029285 12 C 0.024185 13 H 0.011275 14 C -0.143485 15 H 0.036965 16 H 0.029285 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.041776 2 H 0.000000 3 H 0.000000 4 C 0.041776 5 H 0.000000 6 H 0.000000 7 C 0.035459 8 H 0.000000 9 C -0.077236 10 H 0.000000 11 H 0.000000 12 C 0.035459 13 H 0.000000 14 C -0.077236 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 910.3849 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9009 YY= -36.1950 ZZ= -42.0925 XY= -0.0369 XZ= -1.6316 YZ= 0.2396 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1619 YY= 2.8678 ZZ= -3.0297 XY= -0.0369 XZ= -1.6316 YZ= 0.2396 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.3467 YYYY= -93.2231 ZZZZ= -87.8220 XXXY= 3.9108 XXXZ= -36.2859 YYYX= -1.7153 YYYZ= 0.1339 ZZZX= -1.0373 ZZZY= 1.3322 XXYY= -183.2264 XXZZ= -217.9211 YYZZ= -33.4086 XXYZ= -1.2314 YYXZ= -0.6247 ZZXY= -0.2016 N-N= 2.130836850135D+02 E-N=-9.643414305267D+02 KE= 2.312818728729D+02 Symmetry AG KE= 1.171592749854D+02 Symmetry AU KE= 1.141225978875D+02 Exact polarizability: 85.818 -10.677 54.906 -11.169 2.519 32.643 Approx polarizability: 61.377 -9.973 50.806 -9.478 3.056 29.387 Full mass-weighted force constant matrix: Low frequencies --- -0.0010 -0.0009 -0.0007 3.5342 4.0261 6.7877 Low frequencies --- 71.8524 86.0623 116.4017 Diagonal vibrational polarizability: 1.3874036 0.6869857 4.7848803 Diagonal vibrational hyperpolarizability: -0.0000170 0.0000002 -0.0000031 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 AU AU AG Frequencies -- 71.8524 86.0623 116.4014 Red. masses -- 2.6545 2.7316 2.4546 Frc consts -- 0.0081 0.0119 0.0196 IR Inten -- 0.0092 0.0634 0.0000 Raman Activ -- 0.0000 0.0000 12.3568 Depolar (P) -- 0.0000 0.0000 0.7424 Depolar (U) -- 0.0000 0.0000 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.12 0.00 0.18 0.07 -0.06 0.09 0.10 2 1 0.06 -0.03 0.09 -0.11 0.18 0.16 -0.07 0.10 0.28 3 1 0.04 -0.05 0.13 0.06 0.30 0.04 -0.18 0.25 -0.01 4 6 0.04 -0.03 0.12 0.00 0.18 0.07 0.06 -0.09 -0.10 5 1 0.06 -0.03 0.09 -0.11 0.18 0.16 0.07 -0.10 -0.28 6 1 0.04 -0.05 0.13 0.06 0.30 0.04 0.18 -0.25 0.01 7 6 0.02 0.00 0.10 0.06 0.00 -0.04 0.03 -0.04 -0.12 8 1 0.06 0.00 0.33 0.20 -0.01 -0.13 -0.06 -0.04 -0.29 9 6 -0.05 0.03 -0.21 -0.05 -0.18 -0.03 0.13 0.02 0.10 10 1 -0.10 0.03 -0.45 -0.20 -0.18 0.06 0.24 0.02 0.27 11 1 -0.07 0.05 -0.24 0.01 -0.33 -0.12 0.11 0.07 0.11 12 6 0.02 0.00 0.10 0.06 0.00 -0.04 -0.03 0.04 0.12 13 1 0.06 0.00 0.33 0.20 -0.01 -0.13 0.06 0.04 0.29 14 6 -0.05 0.03 -0.21 -0.05 -0.18 -0.03 -0.13 -0.02 -0.10 15 1 -0.10 0.03 -0.45 -0.20 -0.18 0.06 -0.24 -0.02 -0.27 16 1 -0.07 0.05 -0.24 0.01 -0.33 -0.12 -0.11 -0.07 -0.11 4 5 6 AU AG AG Frequencies -- 248.8987 376.4484 444.5695 Red. masses -- 1.7818 2.5313 1.9626 Frc consts -- 0.0650 0.2114 0.2285 IR Inten -- 0.4331 0.0000 0.0000 Raman Activ -- 0.0000 11.2709 6.8913 Depolar (P) -- 0.0000 0.4787 0.5545 Depolar (U) -- 0.0000 0.6474 0.7134 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.14 -0.06 -0.08 0.00 -0.07 -0.03 0.08 2 1 0.04 -0.03 0.20 -0.04 -0.09 -0.17 -0.23 -0.04 0.24 3 1 0.10 0.05 0.13 -0.10 -0.22 0.04 -0.09 0.18 -0.01 4 6 0.03 -0.04 0.14 0.06 0.08 0.00 0.07 0.03 -0.08 5 1 0.04 -0.03 0.20 0.04 0.09 0.17 0.23 0.04 -0.24 6 1 0.10 0.05 0.13 0.10 0.22 -0.04 0.09 -0.18 0.01 7 6 -0.04 -0.02 -0.10 0.17 0.00 0.04 0.03 0.15 -0.02 8 1 -0.17 -0.01 -0.41 0.29 0.00 0.28 0.14 0.14 0.10 9 6 0.01 0.04 -0.03 0.16 0.00 -0.02 -0.07 -0.05 0.04 10 1 0.16 0.04 0.27 0.12 0.00 -0.28 -0.37 -0.06 -0.02 11 1 -0.09 0.10 -0.27 0.21 0.02 0.17 0.09 -0.29 0.15 12 6 -0.04 -0.02 -0.10 -0.17 0.00 -0.04 -0.03 -0.15 0.02 13 1 -0.17 -0.01 -0.41 -0.29 0.00 -0.28 -0.14 -0.14 -0.10 14 6 0.01 0.04 -0.03 -0.16 0.00 0.02 0.07 0.05 -0.04 15 1 0.16 0.04 0.27 -0.12 0.00 0.28 0.37 0.06 0.02 16 1 -0.09 0.10 -0.27 -0.21 -0.02 -0.17 -0.09 0.29 -0.15 7 8 9 AU AG AU Frequencies -- 505.4379 682.2282 744.7754 Red. masses -- 1.9490 1.5748 1.4536 Frc consts -- 0.2934 0.4319 0.4751 IR Inten -- 2.7381 0.0000 32.9173 Raman Activ -- 0.0000 23.8603 0.0000 Depolar (P) -- 0.4101 0.5536 0.4138 Depolar (U) -- 0.0000 0.7126 0.5853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.06 0.01 -0.03 0.02 -0.06 0.03 -0.03 0.05 2 1 -0.29 0.06 0.20 -0.10 0.02 0.10 0.07 -0.01 0.21 3 1 -0.05 0.28 -0.06 0.09 0.18 -0.08 0.16 0.14 0.03 4 6 -0.10 0.06 0.01 0.03 -0.02 0.06 0.03 -0.03 0.05 5 1 -0.29 0.06 0.20 0.10 -0.02 -0.10 0.07 -0.01 0.21 6 1 -0.05 0.28 -0.06 -0.09 -0.18 0.08 0.16 0.14 0.03 7 6 0.00 -0.13 0.00 0.09 0.04 0.10 -0.04 0.02 -0.12 8 1 0.02 -0.13 0.10 0.03 0.04 -0.21 0.01 0.01 0.18 9 6 0.10 0.03 -0.02 0.03 -0.01 -0.03 -0.01 0.01 0.02 10 1 0.32 0.03 -0.18 0.05 -0.01 0.31 -0.15 0.01 -0.27 11 1 0.01 0.26 0.10 -0.07 -0.08 -0.50 0.14 -0.04 0.48 12 6 0.00 -0.13 0.00 -0.09 -0.04 -0.10 -0.04 0.02 -0.12 13 1 0.02 -0.13 0.10 -0.03 -0.04 0.21 0.01 0.01 0.18 14 6 0.10 0.03 -0.02 -0.03 0.01 0.03 -0.01 0.01 0.02 15 1 0.32 0.03 -0.18 -0.05 0.01 -0.31 -0.15 0.01 -0.27 16 1 0.01 0.26 0.10 0.07 0.08 0.50 0.14 -0.04 0.48 10 11 12 AU AU AG Frequencies -- 854.4043 975.2415 1027.7656 Red. masses -- 1.2448 2.9022 1.7812 Frc consts -- 0.5354 1.6263 1.1085 IR Inten -- 5.0409 0.3700 0.0000 Raman Activ -- 0.0000 0.0000 9.6862 Depolar (P) -- 0.7098 0.4971 0.2247 Depolar (U) -- 0.8303 0.6641 0.3669 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 -0.06 0.19 0.10 -0.05 0.06 0.11 -0.08 2 1 0.04 -0.01 0.45 0.13 0.09 -0.13 0.22 0.12 -0.16 3 1 -0.15 0.38 -0.28 0.25 0.06 -0.02 0.08 -0.04 -0.02 4 6 0.05 -0.05 -0.06 0.19 0.10 -0.05 -0.06 -0.11 0.08 5 1 0.04 -0.01 0.45 0.13 0.09 -0.13 -0.22 -0.12 0.16 6 1 -0.15 0.38 -0.28 0.25 0.06 -0.02 -0.08 0.04 0.02 7 6 0.00 0.01 0.04 -0.10 -0.11 0.03 0.03 0.05 -0.05 8 1 -0.08 0.01 0.00 -0.04 -0.12 0.01 -0.18 0.06 0.03 9 6 -0.02 0.01 0.00 -0.11 -0.02 0.03 0.06 0.04 -0.03 10 1 -0.09 0.01 0.07 0.25 0.00 -0.05 -0.34 0.03 0.05 11 1 -0.03 -0.05 -0.12 -0.31 0.36 0.07 0.30 -0.34 0.10 12 6 0.00 0.01 0.04 -0.10 -0.11 0.03 -0.03 -0.05 0.05 13 1 -0.08 0.01 0.00 -0.04 -0.12 0.01 0.18 -0.06 -0.03 14 6 -0.02 0.01 0.00 -0.11 -0.02 0.03 -0.06 -0.04 0.03 15 1 -0.09 0.01 0.07 0.25 0.00 -0.05 0.34 -0.03 -0.05 16 1 -0.03 -0.05 -0.12 -0.31 0.36 0.07 -0.30 0.34 -0.10 13 14 15 AG AG AU Frequencies -- 1050.0539 1095.0307 1112.0967 Red. masses -- 2.8455 1.6663 1.2407 Frc consts -- 1.8485 1.1772 0.9041 IR Inten -- 0.0000 0.0000 153.0491 Raman Activ -- 14.4048 9.4871 0.0000 Depolar (P) -- 0.5883 0.2236 0.7400 Depolar (U) -- 0.7408 0.3655 0.8506 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.08 0.09 0.01 0.01 0.16 0.00 0.00 0.00 2 1 0.16 -0.07 0.31 0.21 0.01 -0.12 -0.02 0.00 0.00 3 1 0.41 0.19 0.05 -0.12 -0.26 0.21 0.00 0.01 -0.01 4 6 -0.25 0.08 -0.09 -0.01 -0.01 -0.16 0.00 0.00 0.00 5 1 -0.16 0.07 -0.31 -0.21 -0.01 0.12 -0.02 0.00 0.00 6 1 -0.41 -0.19 -0.05 0.12 0.26 -0.21 0.00 0.01 -0.01 7 6 0.04 0.04 -0.02 0.01 -0.01 0.04 0.00 0.00 0.01 8 1 0.21 0.05 -0.11 -0.16 -0.01 0.08 0.05 0.00 0.22 9 6 0.05 -0.02 -0.02 0.02 0.03 0.05 -0.03 0.00 -0.10 10 1 0.12 -0.02 -0.03 -0.20 0.02 -0.05 0.15 0.00 0.56 11 1 0.06 0.00 0.01 -0.04 -0.12 -0.43 0.10 -0.01 0.31 12 6 -0.04 -0.04 0.02 -0.01 0.01 -0.04 0.00 0.00 0.01 13 1 -0.21 -0.05 0.11 0.16 0.01 -0.08 0.05 0.00 0.22 14 6 -0.05 0.02 0.02 -0.02 -0.03 -0.05 -0.03 0.00 -0.10 15 1 -0.12 0.02 0.03 0.20 -0.02 0.05 0.15 0.00 0.56 16 1 -0.06 0.00 -0.01 0.04 0.12 0.43 0.10 -0.01 0.31 16 17 18 AG AU AG Frequencies -- 1113.6519 1160.1962 1175.0565 Red. masses -- 1.2589 1.1754 1.3863 Frc consts -- 0.9199 0.9322 1.1278 IR Inten -- 0.0000 1.9409 0.0000 Raman Activ -- 4.6065 0.0000 18.2263 Depolar (P) -- 0.5573 0.4205 0.6266 Depolar (U) -- 0.7157 0.5920 0.7705 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.02 -0.01 0.01 0.01 0.00 -0.05 2 1 -0.07 0.00 0.02 0.16 0.01 0.06 -0.02 0.01 0.05 3 1 0.04 0.09 -0.07 -0.19 -0.05 -0.04 0.02 0.06 -0.07 4 6 0.00 0.00 0.05 -0.02 -0.01 0.01 -0.01 0.00 0.05 5 1 0.07 0.00 -0.02 0.16 0.01 0.06 0.02 -0.01 -0.05 6 1 -0.04 -0.09 0.07 -0.19 -0.05 -0.04 -0.02 -0.06 0.07 7 6 0.00 0.01 -0.02 0.03 0.03 0.05 -0.03 0.01 -0.10 8 1 -0.02 0.01 -0.28 0.07 0.03 -0.48 0.20 0.01 0.54 9 6 0.03 -0.01 0.09 -0.03 -0.03 -0.04 0.02 0.00 0.05 10 1 -0.12 -0.01 -0.58 0.15 -0.02 -0.15 0.05 0.00 0.08 11 1 -0.07 0.03 -0.18 0.00 0.14 0.35 -0.10 0.01 -0.34 12 6 0.00 -0.01 0.02 0.03 0.03 0.05 0.03 -0.01 0.10 13 1 0.02 -0.01 0.28 0.07 0.03 -0.48 -0.20 -0.01 -0.54 14 6 -0.03 0.01 -0.09 -0.03 -0.03 -0.04 -0.02 0.00 -0.05 15 1 0.12 0.01 0.58 0.15 -0.02 -0.15 -0.05 0.00 -0.08 16 1 0.07 -0.03 0.18 0.00 0.14 0.35 0.10 -0.01 0.34 19 20 21 AU AG AU Frequencies -- 1177.2726 1305.4979 1377.3021 Red. masses -- 1.2543 1.9287 1.3246 Frc consts -- 1.0242 1.9367 1.4805 IR Inten -- 9.6436 0.0000 1.8016 Raman Activ -- 0.0000 4.8401 0.0000 Depolar (P) -- 0.0000 0.7367 0.4944 Depolar (U) -- 0.0000 0.8484 0.6616 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.01 0.14 0.02 -0.02 -0.06 -0.03 2 1 -0.24 -0.01 -0.09 0.16 0.13 -0.27 -0.40 -0.09 0.02 3 1 0.16 0.02 0.03 0.02 -0.16 0.13 0.48 0.12 0.08 4 6 0.03 0.02 -0.01 -0.01 -0.14 -0.02 -0.02 -0.06 -0.03 5 1 -0.24 -0.01 -0.09 -0.16 -0.13 0.27 -0.40 -0.09 0.02 6 1 0.16 0.02 0.03 -0.02 0.16 -0.13 0.48 0.12 0.08 7 6 -0.01 -0.05 0.06 0.06 0.11 -0.02 0.05 0.06 0.02 8 1 -0.38 -0.04 -0.25 0.30 0.11 -0.08 0.08 0.06 -0.08 9 6 0.02 0.05 -0.03 -0.06 -0.05 0.02 -0.04 -0.02 0.01 10 1 -0.28 0.03 -0.01 0.27 -0.04 -0.07 0.10 -0.01 -0.01 11 1 0.20 -0.20 0.15 -0.21 0.26 0.05 -0.13 0.15 0.02 12 6 -0.01 -0.05 0.06 -0.06 -0.11 0.02 0.05 0.06 0.02 13 1 -0.38 -0.04 -0.25 -0.30 -0.11 0.08 0.08 0.06 -0.08 14 6 0.02 0.05 -0.03 0.06 0.05 -0.02 -0.04 -0.02 0.01 15 1 -0.28 0.03 -0.01 -0.27 0.04 0.07 0.10 -0.01 -0.01 16 1 0.20 -0.20 0.15 0.21 -0.26 -0.05 -0.13 0.15 0.02 22 23 24 AU AG AU Frequencies -- 1429.6195 1443.3867 1469.5791 Red. masses -- 1.2821 1.1096 1.2537 Frc consts -- 1.5438 1.3620 1.5953 IR Inten -- 0.3811 0.0000 1.1966 Raman Activ -- 0.0000 75.1855 0.0000 Depolar (P) -- 0.3471 0.5869 0.0000 Depolar (U) -- 0.5153 0.7397 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 -0.05 0.02 -0.02 -0.03 0.02 -0.01 0.01 2 1 0.47 0.07 0.14 0.37 0.02 0.17 -0.17 -0.04 -0.02 3 1 0.42 0.03 0.12 -0.43 0.01 -0.20 -0.09 -0.02 -0.03 4 6 -0.08 0.01 -0.05 -0.02 0.02 0.03 0.02 -0.01 0.01 5 1 0.47 0.07 0.14 -0.37 -0.02 -0.17 -0.17 -0.04 -0.02 6 1 0.42 0.03 0.12 0.43 -0.01 0.20 -0.09 -0.02 -0.03 7 6 -0.02 -0.04 0.04 0.02 -0.01 0.01 0.00 -0.06 -0.01 8 1 0.14 -0.04 -0.07 0.26 -0.02 -0.10 0.56 -0.08 -0.15 9 6 0.01 0.03 -0.01 -0.03 0.03 0.01 -0.03 0.08 0.01 10 1 -0.07 0.02 0.05 -0.14 0.04 0.04 -0.30 0.08 0.08 11 1 0.05 -0.08 -0.05 -0.05 0.06 0.01 -0.01 0.03 0.01 12 6 -0.02 -0.04 0.04 -0.02 0.01 -0.01 0.00 -0.06 -0.01 13 1 0.14 -0.04 -0.07 -0.26 0.02 0.10 0.56 -0.08 -0.15 14 6 0.01 0.03 -0.01 0.03 -0.03 -0.01 -0.03 0.08 0.01 15 1 -0.07 0.02 0.05 0.14 -0.04 -0.04 -0.30 0.08 0.08 16 1 0.05 -0.08 -0.05 0.05 -0.06 -0.01 -0.01 0.03 0.01 25 26 27 AG AG AG Frequencies -- 1471.1689 1497.4909 1613.7411 Red. masses -- 1.2665 1.3058 1.1760 Frc consts -- 1.6150 1.7253 1.8044 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.3822 9.9511 42.4721 Depolar (P) -- 0.2654 0.5640 0.4636 Depolar (U) -- 0.4195 0.7212 0.6335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.02 0.11 0.03 0.02 -0.02 0.01 -0.01 2 1 -0.18 0.01 -0.11 -0.48 -0.04 -0.23 0.06 0.02 0.14 3 1 0.24 -0.01 0.12 -0.41 0.01 -0.16 -0.05 -0.14 0.04 4 6 0.02 -0.03 -0.02 -0.11 -0.03 -0.02 0.02 -0.01 0.01 5 1 0.18 -0.01 0.11 0.48 0.04 0.23 -0.06 -0.02 -0.14 6 1 -0.24 0.01 -0.12 0.41 -0.01 0.16 0.05 0.14 -0.04 7 6 -0.02 -0.07 0.00 -0.01 0.00 0.02 -0.08 0.02 0.02 8 1 0.52 -0.08 -0.14 0.04 0.00 0.00 0.18 0.02 -0.06 9 6 -0.01 0.07 0.00 0.01 0.00 0.00 -0.01 0.02 0.00 10 1 -0.26 0.07 0.07 0.05 0.00 0.02 0.40 0.01 -0.12 11 1 0.03 -0.03 -0.01 0.03 -0.06 -0.03 0.22 -0.42 -0.07 12 6 0.02 0.07 0.00 0.01 0.00 -0.02 0.08 -0.02 -0.02 13 1 -0.52 0.08 0.14 -0.04 0.00 0.00 -0.18 -0.02 0.06 14 6 0.01 -0.07 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 15 1 0.26 -0.07 -0.07 -0.05 0.00 -0.02 -0.40 -0.01 0.12 16 1 -0.03 0.03 0.01 -0.03 0.06 0.03 -0.22 0.42 0.07 28 29 30 AU AG AU Frequencies -- 1617.1831 1647.0386 1656.1639 Red. masses -- 1.1809 1.0889 1.0989 Frc consts -- 1.8196 1.7404 1.7758 IR Inten -- 2.6930 0.0000 12.6670 Raman Activ -- 0.0000 22.3456 0.0000 Depolar (P) -- 0.5425 0.7448 0.6735 Depolar (U) -- 0.7034 0.8538 0.8049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.03 -0.03 0.04 0.02 0.04 -0.05 2 1 0.08 0.02 0.09 0.21 -0.03 -0.44 -0.17 0.04 0.46 3 1 -0.03 -0.10 0.04 0.02 0.46 -0.15 -0.01 -0.47 0.15 4 6 -0.02 0.01 -0.01 0.03 0.03 -0.04 0.02 0.04 -0.05 5 1 0.08 0.02 0.09 -0.21 0.03 0.44 -0.17 0.04 0.46 6 1 -0.03 -0.10 0.04 -0.02 -0.46 0.15 -0.01 -0.47 0.15 7 6 0.08 -0.02 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 8 1 -0.20 -0.02 0.06 0.04 0.00 0.00 0.02 0.00 0.01 9 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 -0.41 -0.02 0.12 0.10 0.01 -0.02 0.07 0.00 -0.01 11 1 -0.22 0.43 0.06 0.05 -0.10 -0.02 0.03 -0.07 -0.01 12 6 0.08 -0.02 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 13 1 -0.20 -0.02 0.06 -0.04 0.00 0.00 0.02 0.00 0.01 14 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.41 -0.02 0.12 -0.10 -0.01 0.02 0.07 0.00 -0.01 16 1 -0.22 0.43 0.06 -0.05 0.10 0.02 0.03 -0.07 -0.01 31 32 33 AG AU AG Frequencies -- 1855.3261 1857.8395 3199.0273 Red. masses -- 3.9978 4.0452 1.0573 Frc consts -- 8.1081 8.2264 6.3753 IR Inten -- 0.0000 16.8696 0.0000 Raman Activ -- 55.9291 0.0000 141.7388 Depolar (P) -- 0.1643 0.3224 0.1438 Depolar (U) -- 0.2823 0.4877 0.2514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 -0.04 0.01 0.01 0.01 0.02 -0.04 2 1 0.10 0.01 -0.02 0.12 0.02 0.00 0.04 -0.42 0.01 3 1 -0.11 -0.04 -0.01 -0.08 -0.04 0.01 -0.18 0.20 0.50 4 6 0.03 -0.01 -0.01 -0.04 0.01 0.01 -0.01 -0.02 0.04 5 1 -0.10 -0.01 0.02 0.12 0.02 0.00 -0.04 0.42 -0.01 6 1 0.11 0.04 0.01 -0.08 -0.04 0.01 0.18 -0.20 -0.50 7 6 -0.24 0.10 0.07 0.24 -0.10 -0.07 0.00 0.00 0.00 8 1 0.24 0.13 -0.07 -0.25 -0.13 0.07 0.00 0.01 0.00 9 6 0.21 -0.12 -0.06 -0.21 0.12 0.06 0.00 0.00 0.00 10 1 -0.32 -0.17 0.09 0.32 0.17 -0.09 0.00 -0.01 0.00 11 1 0.02 0.34 -0.01 -0.02 -0.34 0.01 0.00 0.00 0.00 12 6 0.24 -0.10 -0.07 0.24 -0.10 -0.07 0.00 0.00 0.00 13 1 -0.24 -0.13 0.07 -0.25 -0.13 0.07 0.00 -0.01 0.00 14 6 -0.21 0.12 0.06 -0.21 0.12 0.06 0.00 0.00 0.00 15 1 0.32 0.17 -0.09 0.32 0.17 -0.09 0.00 0.01 0.00 16 1 -0.02 -0.34 0.01 -0.02 -0.34 0.01 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3206.3185 3229.2063 3253.4163 Red. masses -- 1.0580 1.1027 1.1048 Frc consts -- 6.4082 6.7746 6.8898 IR Inten -- 48.1685 0.0000 24.0163 Raman Activ -- 0.0000 111.3978 0.0000 Depolar (P) -- 0.4536 0.7448 0.3432 Depolar (U) -- 0.6241 0.8537 0.5110 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 0.01 -0.06 -0.03 0.02 -0.06 -0.03 2 1 0.05 -0.46 0.02 -0.05 0.56 -0.04 -0.05 0.52 -0.04 3 1 -0.17 0.19 0.47 -0.13 0.13 0.37 -0.14 0.15 0.40 4 6 0.01 0.02 -0.04 -0.01 0.06 0.03 0.02 -0.06 -0.03 5 1 0.05 -0.46 0.02 0.05 -0.56 0.04 -0.05 0.52 -0.04 6 1 -0.17 0.19 0.47 0.13 -0.13 -0.37 -0.14 0.15 0.40 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.00 0.02 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 11 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.15 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 16 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.01 -0.01 37 38 39 AG AU AU Frequencies -- 3302.8363 3304.0979 3315.8411 Red. masses -- 1.0707 1.0696 1.0845 Frc consts -- 6.8819 6.8799 7.0253 IR Inten -- 0.0000 41.5224 12.2291 Raman Activ -- 48.9631 0.0000 0.0000 Depolar (P) -- 0.6473 0.3586 0.5100 Depolar (U) -- 0.7859 0.5279 0.6755 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 1 0.00 -0.05 0.00 -0.01 0.11 -0.01 0.01 -0.05 0.00 3 1 0.01 -0.01 -0.03 -0.02 0.02 0.06 0.02 -0.01 -0.04 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 0.05 0.00 -0.01 0.11 -0.01 0.01 -0.05 0.00 6 1 -0.01 0.01 0.03 -0.02 0.02 0.06 0.02 -0.01 -0.04 7 6 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.01 0.04 0.00 8 1 0.01 0.54 0.00 0.01 0.51 0.00 -0.01 -0.45 0.00 9 6 0.03 -0.01 -0.01 0.03 -0.01 -0.01 0.03 -0.03 -0.01 10 1 0.00 0.29 0.00 0.00 0.31 0.00 0.00 0.47 0.00 11 1 -0.29 -0.16 0.08 -0.31 -0.17 0.09 -0.23 -0.13 0.06 12 6 0.00 0.04 0.00 0.00 -0.04 0.00 -0.01 0.04 0.00 13 1 -0.01 -0.54 0.00 0.01 0.51 0.00 -0.01 -0.45 0.00 14 6 -0.03 0.01 0.01 0.03 -0.01 -0.01 0.03 -0.03 -0.01 15 1 0.00 -0.29 0.00 0.00 0.31 0.00 0.00 0.47 0.00 16 1 0.29 0.16 -0.08 -0.31 -0.17 0.09 -0.23 -0.13 0.06 40 41 42 AG AG AU Frequencies -- 3315.8525 3385.4198 3385.4705 Red. masses -- 1.0832 1.1139 1.1139 Frc consts -- 7.0170 7.5219 7.5221 IR Inten -- 0.0000 0.0000 45.2385 Raman Activ -- 253.6385 153.4513 0.0000 Depolar (P) -- 0.1513 0.5946 0.3459 Depolar (U) -- 0.2628 0.7457 0.5140 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 3 1 0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 6 1 -0.01 0.01 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 7 6 0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.01 0.42 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 9 6 -0.03 0.03 0.01 -0.04 -0.06 0.01 0.04 0.06 -0.01 10 1 0.00 -0.48 0.00 -0.02 0.43 0.01 0.02 -0.43 -0.01 11 1 0.24 0.14 -0.07 0.47 0.25 -0.13 -0.47 -0.25 0.13 12 6 -0.01 0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 -0.01 -0.42 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 14 6 0.03 -0.03 -0.01 0.04 0.06 -0.01 0.04 0.06 -0.01 15 1 0.00 0.48 0.00 0.02 -0.43 -0.01 0.02 -0.43 -0.01 16 1 -0.24 -0.14 0.07 -0.47 -0.25 0.13 -0.47 -0.25 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 113.465661323.479361340.39136 X 0.99998 -0.00412 -0.00573 Y 0.00385 0.99891 -0.04644 Z 0.00591 0.04642 0.99890 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76335 0.06544 0.06462 Rotational constants (GHZ): 15.90562 1.36363 1.34643 Zero-point vibrational energy 401683.7 (Joules/Mol) 96.00470 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.38 123.82 167.48 358.11 541.62 (Kelvin) 639.64 727.21 981.57 1071.56 1229.30 1403.15 1478.72 1510.79 1575.50 1600.06 1602.29 1669.26 1690.64 1693.83 1878.32 1981.63 2056.90 2076.71 2114.39 2116.68 2154.55 2321.81 2326.76 2369.72 2382.85 2669.40 2673.01 4602.68 4613.17 4646.10 4680.93 4752.04 4753.85 4770.75 4770.77 4870.86 4870.93 Zero-point correction= 0.152993 (Hartree/Particle) Thermal correction to Energy= 0.159965 Thermal correction to Enthalpy= 0.160910 Thermal correction to Gibbs Free Energy= 0.121629 Sum of electronic and zero-point Energies= -231.539542 Sum of electronic and thermal Energies= -231.532570 Sum of electronic and thermal Enthalpies= -231.531626 Sum of electronic and thermal Free Energies= -231.570906 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.380 23.386 82.673 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.801 Vibrational 98.602 17.425 16.743 Vibration 1 0.598 1.967 4.102 Vibration 2 0.601 1.959 3.748 Vibration 3 0.608 1.936 3.159 Vibration 4 0.662 1.765 1.738 Vibration 5 0.747 1.520 1.053 Vibration 6 0.804 1.373 0.812 Vibration 7 0.861 1.238 0.645 Q Log10(Q) Ln(Q) Total Bot 0.113429D-55 -55.945277 -128.818762 Total V=0 0.267041D+15 14.426578 33.218424 Vib (Bot) 0.241642D-68 -68.616828 -157.996085 Vib (Bot) 1 0.286964D+01 0.457827 1.054186 Vib (Bot) 2 0.239063D+01 0.378512 0.871557 Vib (Bot) 3 0.175707D+01 0.244789 0.563647 Vib (Bot) 4 0.784550D+00 -0.105380 -0.242645 Vib (Bot) 5 0.481482D+00 -0.317420 -0.730886 Vib (Bot) 6 0.387433D+00 -0.411804 -0.948213 Vib (Bot) 7 0.323597D+00 -0.489995 -1.128256 Vib (V=0) 0.568890D+02 1.755028 4.041102 Vib (V=0) 1 0.341287D+01 0.533120 1.227554 Vib (V=0) 2 0.294236D+01 0.468695 1.079211 Vib (V=0) 3 0.232683D+01 0.366764 0.844505 Vib (V=0) 4 0.143033D+01 0.155437 0.357907 Vib (V=0) 5 0.119414D+01 0.077054 0.177423 Vib (V=0) 6 0.113254D+01 0.054053 0.124461 Vib (V=0) 7 0.109558D+01 0.039644 0.091284 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160603D+06 5.205753 11.986689 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021252 -0.000003086 -0.000089624 2 1 0.000034526 -0.000005078 0.000016430 3 1 0.000008826 0.000007790 0.000013293 4 6 0.000021252 0.000003086 0.000089624 5 1 -0.000034526 0.000005078 -0.000016430 6 1 -0.000008826 -0.000007790 -0.000013293 7 6 -0.000030891 0.000041185 -0.000031946 8 1 0.000001110 0.000007884 0.000008193 9 6 0.000097462 -0.000053031 0.000036738 10 1 -0.000005880 0.000008343 -0.000013348 11 1 -0.000001785 0.000012357 -0.000025916 12 6 0.000030891 -0.000041185 0.000031946 13 1 -0.000001110 -0.000007884 -0.000008193 14 6 -0.000097462 0.000053031 -0.000036738 15 1 0.000005880 -0.000008343 0.000013348 16 1 0.000001785 -0.000012357 0.000025916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097462 RMS 0.000034682 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000021( 1) -0.000003( 17) -0.000090( 33) 2 H 0.000035( 2) -0.000005( 18) 0.000016( 34) 3 H 0.000009( 3) 0.000008( 19) 0.000013( 35) 4 C 0.000021( 4) 0.000003( 20) 0.000090( 36) 5 H -0.000035( 5) 0.000005( 21) -0.000016( 37) 6 H -0.000009( 6) -0.000008( 22) -0.000013( 38) 7 C -0.000031( 7) 0.000041( 23) -0.000032( 39) 8 H 0.000001( 8) 0.000008( 24) 0.000008( 40) 9 C 0.000097( 9) -0.000053( 25) 0.000037( 41) 10 H -0.000006( 10) 0.000008( 26) -0.000013( 42) 11 H -0.000002( 11) 0.000012( 27) -0.000026( 43) 12 C 0.000031( 12) -0.000041( 28) 0.000032( 44) 13 H -0.000001( 13) -0.000008( 29) -0.000008( 45) 14 C -0.000097( 14) 0.000053( 30) -0.000037( 46) 15 H 0.000006( 15) -0.000008( 31) 0.000013( 47) 16 H 0.000002( 16) -0.000012( 32) 0.000026( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000097462 RMS 0.000034682 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 --- 0.00051 0.00077 0.00124 0.00452 0.01330 Eigenvalues --- 0.01578 0.01722 0.03495 0.03606 0.04133 Eigenvalues --- 0.05654 0.06000 0.07432 0.07453 0.07904 Eigenvalues --- 0.09021 0.09843 0.10807 0.11186 0.13840 Eigenvalues --- 0.16245 0.16813 0.18338 0.20648 0.21201 Eigenvalues --- 0.24756 0.26927 0.28982 0.35440 0.47922 Eigenvalues --- 0.55977 0.63134 0.64850 0.75768 0.81832 Eigenvalues --- 0.89471 0.90973 0.94001 1.05869 1.07845 Eigenvalues --- 1.70188 1.70209 Angle between quadratic step and forces= 70.71 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000005 0.000010 0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.02791 -0.00002 0.00000 -0.00008 -0.00007 1.02784 Y1 -0.32123 0.00000 0.00000 0.00018 0.00019 -0.32104 Z1 0.99676 -0.00009 0.00000 -0.00006 -0.00007 0.99669 X2 1.22658 0.00003 0.00000 0.00054 0.00058 1.22716 Y2 -2.35657 -0.00001 0.00000 0.00025 0.00026 -2.35631 Z2 1.13781 0.00002 0.00000 0.00037 0.00036 1.13817 X3 0.39686 0.00001 0.00000 -0.00005 -0.00003 0.39683 Y3 0.37242 0.00001 0.00000 0.00027 0.00028 0.37270 Z3 2.82123 0.00001 0.00000 -0.00003 -0.00003 2.82119 X4 -1.02791 0.00002 0.00000 0.00008 0.00007 -1.02784 Y4 0.32123 0.00000 0.00000 -0.00018 -0.00019 0.32104 Z4 -0.99676 0.00009 0.00000 0.00006 0.00007 -0.99669 X5 -1.22658 -0.00003 0.00000 -0.00054 -0.00058 -1.22716 Y5 2.35657 0.00001 0.00000 -0.00025 -0.00026 2.35631 Z5 -1.13781 -0.00002 0.00000 -0.00037 -0.00036 -1.13817 X6 -0.39686 -0.00001 0.00000 0.00005 0.00003 -0.39683 Y6 -0.37242 -0.00001 0.00000 -0.00027 -0.00028 -0.37270 Z6 -2.82123 -0.00001 0.00000 0.00003 0.00003 -2.82119 X7 -3.53439 -0.00003 0.00000 0.00021 0.00022 -3.53418 Y7 -0.85792 0.00004 0.00000 -0.00024 -0.00028 -0.85820 Z7 -0.31973 -0.00003 0.00000 -0.00018 -0.00015 -0.31988 X8 -3.57209 0.00000 0.00000 0.00000 0.00003 -3.57207 Y8 -2.89270 0.00001 0.00000 -0.00022 -0.00025 -2.89295 Z8 -0.31324 0.00001 0.00000 -0.00043 -0.00039 -0.31363 X9 -5.58721 0.00010 0.00000 0.00062 0.00062 -5.58658 Y9 0.41358 -0.00005 0.00000 -0.00003 -0.00009 0.41350 Z9 0.27676 0.00004 0.00000 0.00029 0.00034 0.27710 X10 -5.62290 -0.00001 0.00000 0.00095 0.00092 -5.62198 Y10 2.44399 0.00001 0.00000 0.00000 -0.00005 2.44394 Z10 0.29120 -0.00001 0.00000 0.00031 0.00036 0.29156 X11 -7.31900 0.00000 0.00000 0.00021 0.00022 -7.31878 Y11 -0.51971 0.00001 0.00000 0.00041 0.00034 -0.51937 Z11 0.77104 -0.00003 0.00000 -0.00044 -0.00037 0.77067 X12 3.53439 0.00003 0.00000 -0.00021 -0.00022 3.53418 Y12 0.85792 -0.00004 0.00000 0.00024 0.00028 0.85820 Z12 0.31973 0.00003 0.00000 0.00018 0.00015 0.31988 X13 3.57209 0.00000 0.00000 0.00000 -0.00003 3.57207 Y13 2.89270 -0.00001 0.00000 0.00022 0.00025 2.89295 Z13 0.31324 -0.00001 0.00000 0.00043 0.00039 0.31363 X14 5.58721 -0.00010 0.00000 -0.00062 -0.00062 5.58658 Y14 -0.41358 0.00005 0.00000 0.00003 0.00009 -0.41350 Z14 -0.27676 -0.00004 0.00000 -0.00029 -0.00034 -0.27710 X15 5.62290 0.00001 0.00000 -0.00095 -0.00092 5.62198 Y15 -2.44399 -0.00001 0.00000 0.00000 0.00005 -2.44394 Z15 -0.29120 0.00001 0.00000 -0.00031 -0.00036 -0.29156 X16 7.31900 0.00000 0.00000 -0.00021 -0.00022 7.31878 Y16 0.51971 -0.00001 0.00000 -0.00041 -0.00034 0.51937 Z16 -0.77104 0.00003 0.00000 0.00044 0.00037 -0.77067 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000925 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-9.457038D-08 Optimization completed. -- Stationary point found. 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TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Nov 25 03:56:48 2015.