Entering Link 1 = C:\G03W\l1.exe PID= 1884. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 20-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise 1\Optimisation of Chair and boat structures\Allyl fragment\BernyTS\vibrations_m ethodone.chk ---------------------------------- # 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=11/1; 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 -0.97719 1.20638 0.25631 C -1.41213 0.00001 -0.2778 C -0.97654 -1.2059 0.25732 H -1.30052 -2.12574 -0.1975 H -0.82257 -1.27706 1.31808 H -1.80383 -0.00043 -1.27978 H -0.82292 1.2786 1.31695 H -1.30078 2.12596 -0.19912 C 0.97758 1.20604 -0.2563 C 1.41224 -0.00046 0.27777 C 0.9761 -1.20619 -0.25731 H 1.29968 -2.12618 0.19747 H 0.82194 -1.27728 -1.31805 H 1.80401 -0.00104 1.27972 H 0.82327 1.27832 -1.31692 H 1.30138 2.12555 0.19915 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 -0.977192 1.206380 0.256312 2 6 0 -1.412132 0.000012 -0.277801 3 6 0 -0.976537 -1.205903 0.257321 4 1 0 -1.300516 -2.125742 -0.197496 5 1 0 -0.822567 -1.277056 1.318083 6 1 0 -1.803831 -0.000434 -1.279781 7 1 0 -0.822921 1.278604 1.316948 8 1 0 -1.300784 2.125964 -0.199117 9 6 0 0.977577 1.206036 -0.256298 10 6 0 1.412243 -0.000456 0.277769 11 6 0 0.976098 -1.206188 -0.257305 12 1 0 1.299677 -2.126182 0.197471 13 1 0 0.821942 -1.277277 -1.318045 14 1 0 1.804007 -0.001038 1.279723 15 1 0 0.823271 1.278322 -1.316918 16 1 0 1.301375 2.125549 0.199148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389163 0.000000 3 C 2.412283 1.389363 0.000000 4 H 3.378390 2.130196 1.076069 0.000000 5 H 2.705313 2.127284 1.074237 1.801578 0.000000 6 H 2.121159 1.075822 2.121380 2.437540 3.056393 7 H 1.074227 2.127250 2.705399 3.756489 2.555660 8 H 1.075994 2.130320 3.378581 4.251706 3.756479 9 C 2.020864 2.676876 3.146397 4.036572 3.447454 10 C 2.676997 2.878498 2.675778 3.478761 2.776029 11 C 3.146368 2.675627 2.019313 2.456039 2.392084 12 H 4.036529 3.478576 2.455941 2.630020 2.545723 13 H 3.447323 2.775727 2.391945 2.545653 3.107021 14 H 3.200046 3.573434 3.198192 4.041609 2.920374 15 H 2.392048 2.776845 3.448030 4.165481 4.022682 16 H 2.457643 3.479728 4.036191 5.000064 4.164237 6 7 8 9 10 6 H 0.000000 7 H 3.056325 0.000000 8 H 2.437716 1.801340 0.000000 9 C 3.199893 2.392104 2.457736 0.000000 10 C 3.573387 2.777021 3.479885 1.389167 0.000000 11 C 3.198016 3.448033 4.036188 2.412225 1.389358 12 H 4.041391 4.165479 5.000043 3.378362 2.130218 13 H 2.920013 4.022597 4.164134 2.705249 2.127287 14 H 4.423523 2.922263 4.043616 2.121173 1.075821 15 H 2.922030 3.105994 2.545503 1.074221 2.127249 16 H 4.043432 2.545472 2.632460 1.076002 2.130345 11 12 13 14 15 11 C 0.000000 12 H 1.076064 0.000000 13 H 1.074238 1.801571 0.000000 14 H 2.121385 2.437592 3.056409 0.000000 15 H 2.705351 3.756459 2.555600 3.056329 0.000000 16 H 3.378554 4.251732 3.756455 2.437756 1.801342 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -0.977199 1.206374 0.256312 2 6 0 -1.412132 0.000004 -0.277801 3 6 0 -0.976530 -1.205909 0.257321 4 1 0 -1.300504 -2.125749 -0.197496 5 1 0 -0.822559 -1.277061 1.318083 6 1 0 -1.803831 -0.000444 -1.279781 7 1 0 -0.822928 1.278599 1.316948 8 1 0 -1.300796 2.125957 -0.199117 9 6 0 0.977570 1.206042 -0.256298 10 6 0 1.412243 -0.000448 0.277769 11 6 0 0.976105 -1.206182 -0.257305 12 1 0 1.299689 -2.126174 0.197471 13 1 0 0.821950 -1.277272 -1.318045 14 1 0 1.804007 -0.001027 1.279723 15 1 0 0.823264 1.278327 -1.316918 16 1 0 1.301363 2.125557 0.199148 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907920 4.0350445 2.4722687 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A 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 231.7751888464 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (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) 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. Keep R1 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322486 A.U. after 12 cycles Convg = 0.5290D-08 -V/T = 2.0017 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= 4652182. 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. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 9.36D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 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= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 24 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.37D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16991 -11.16970 -11.15033 Alpha occ. eigenvalues -- -11.15032 -1.10059 -1.03223 -0.95526 -0.87199 Alpha occ. eigenvalues -- -0.76461 -0.74768 -0.65471 -0.63080 -0.60685 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50793 -0.50757 -0.50296 Alpha occ. eigenvalues -- -0.47903 -0.33717 -0.28100 Alpha virt. eigenvalues -- 0.14413 0.20688 0.28002 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32781 0.33096 0.34111 0.37756 0.38020 Alpha virt. eigenvalues -- 0.38453 0.38826 0.41867 0.53032 0.53981 Alpha virt. eigenvalues -- 0.57315 0.57353 0.88004 0.88850 0.89366 Alpha virt. eigenvalues -- 0.93602 0.97941 0.98263 1.06959 1.07135 Alpha virt. eigenvalues -- 1.07492 1.09163 1.12130 1.14700 1.20027 Alpha virt. eigenvalues -- 1.26124 1.28950 1.29573 1.31547 1.33178 Alpha virt. eigenvalues -- 1.34290 1.38376 1.40634 1.41956 1.43380 Alpha virt. eigenvalues -- 1.45984 1.48868 1.61257 1.62756 1.67683 Alpha virt. eigenvalues -- 1.77719 1.95862 2.00084 2.28229 2.30848 Alpha virt. eigenvalues -- 2.75451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373145 0.438865 -0.112884 0.003387 0.000557 -0.042370 2 C 0.438865 5.303936 0.438058 -0.044474 -0.049722 0.407691 3 C -0.112884 0.438058 5.373558 0.387631 0.397083 -0.042362 4 H 0.003387 -0.044474 0.387631 0.471743 -0.024051 -0.002377 5 H 0.000557 -0.049722 0.397083 -0.024051 0.474378 0.002273 6 H -0.042370 0.407691 -0.042362 -0.002377 0.002273 0.468689 7 H 0.397110 -0.049744 0.000553 -0.000042 0.001856 0.002274 8 H 0.387653 -0.044459 0.003383 -0.000062 -0.000042 -0.002376 9 C 0.092769 -0.055783 -0.018447 0.000187 0.000461 0.000217 10 C -0.055773 -0.052748 -0.055993 0.001088 -0.006393 0.000011 11 C -0.018447 -0.056008 0.093767 -0.010613 -0.021041 0.000216 12 H 0.000187 0.001089 -0.010617 -0.000296 -0.000562 -0.000016 13 H 0.000461 -0.006400 -0.021053 -0.000562 0.000961 0.000400 14 H 0.000217 0.000010 0.000216 -0.000016 0.000400 0.000004 15 H -0.021002 -0.006400 0.000461 -0.000011 -0.000005 0.000397 16 H -0.010501 0.001082 0.000187 0.000000 -0.000011 -0.000016 7 8 9 10 11 12 1 C 0.397110 0.387653 0.092769 -0.055773 -0.018447 0.000187 2 C -0.049744 -0.044459 -0.055783 -0.052748 -0.056008 0.001089 3 C 0.000553 0.003383 -0.018447 -0.055993 0.093767 -0.010617 4 H -0.000042 -0.000062 0.000187 0.001088 -0.010613 -0.000296 5 H 0.001856 -0.000042 0.000461 -0.006393 -0.021041 -0.000562 6 H 0.002274 -0.002376 0.000217 0.000011 0.000216 -0.000016 7 H 0.474408 -0.024103 -0.020996 -0.006395 0.000461 -0.000011 8 H -0.024103 0.471731 -0.010497 0.001081 0.000187 0.000000 9 C -0.020996 -0.010497 5.373130 0.438874 -0.112904 0.003387 10 C -0.006395 0.001081 0.438874 5.303913 0.438066 -0.044468 11 C 0.000461 0.000187 -0.112904 0.438066 5.373540 0.387630 12 H -0.000011 0.000000 0.003387 -0.044468 0.387630 0.471735 13 H -0.000005 -0.000011 0.000558 -0.049721 0.397084 -0.024051 14 H 0.000397 -0.000016 -0.042368 0.407694 -0.042362 -0.002376 15 H 0.000959 -0.000565 0.397110 -0.049743 0.000553 -0.000042 16 H -0.000565 -0.000292 0.387651 -0.044454 0.003384 -0.000062 13 14 15 16 1 C 0.000461 0.000217 -0.021002 -0.010501 2 C -0.006400 0.000010 -0.006400 0.001082 3 C -0.021053 0.000216 0.000461 0.000187 4 H -0.000562 -0.000016 -0.000011 0.000000 5 H 0.000961 0.000400 -0.000005 -0.000011 6 H 0.000400 0.000004 0.000397 -0.000016 7 H -0.000005 0.000397 0.000959 -0.000565 8 H -0.000011 -0.000016 -0.000565 -0.000292 9 C 0.000558 -0.042368 0.397110 0.387651 10 C -0.049721 0.407694 -0.049743 -0.044454 11 C 0.397084 -0.042362 0.000553 0.003384 12 H -0.024051 -0.002376 -0.000042 -0.000062 13 H 0.474391 0.002273 0.001856 -0.000042 14 H 0.002273 0.468692 0.002274 -0.002376 15 H 0.001856 0.002274 0.474415 -0.024103 16 H -0.000042 -0.002376 -0.024103 0.471732 Mulliken atomic charges: 1 1 C -0.433374 2 C -0.224993 3 C -0.433539 4 H 0.218468 5 H 0.223859 6 H 0.207345 7 H 0.223843 8 H 0.218388 9 C -0.433350 10 C -0.225039 11 C -0.433513 12 H 0.218473 13 H 0.223860 14 H 0.207338 15 H 0.223845 16 H 0.218388 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 2 C -0.017648 3 C 0.008788 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.008883 10 C -0.017701 11 C 0.008821 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084082 2 C -0.212557 3 C 0.084262 4 H 0.018004 5 H -0.009758 6 H 0.027469 7 H -0.009699 8 H 0.018145 9 C 0.084201 10 C -0.212655 11 C 0.084368 12 H 0.018003 13 H -0.009768 14 H 0.027478 15 H -0.009711 16 H 0.018135 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092528 2 C -0.185088 3 C 0.092508 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092625 10 C -0.185177 11 C 0.092603 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.7933 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.0009 Z= 0.0000 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3774 YY= -35.6408 ZZ= -36.8764 XY= 0.0015 XZ= 2.0247 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4126 YY= 3.3241 ZZ= 2.0885 XY= 0.0015 XZ= 2.0247 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0022 YYY= 0.0067 ZZZ= 0.0001 XYY= -0.0011 XXY= -0.0031 XXZ= 0.0008 XZZ= -0.0008 YZZ= 0.0009 YYZ= 0.0004 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5139 YYYY= -308.1864 ZZZZ= -86.5057 XXXY= 0.0098 XXXZ= 13.2279 YYYX= 0.0027 YYYZ= -0.0018 ZZZX= 2.6556 ZZZY= -0.0007 XXYY= -111.4582 XXZZ= -73.4446 YYZZ= -68.8285 XXYZ= -0.0011 YYXZ= 4.0232 ZZXY= 0.0007 N-N= 2.317751888464D+02 E-N=-1.001891610750D+03 KE= 2.312272741468D+02 Exact polarizability: 64.149 0.002 70.935 5.805 -0.001 49.764 Approx polarizability: 63.857 0.001 69.182 7.401 -0.001 45.879 Full mass-weighted force constant matrix: Low frequencies --- -817.9308 -6.4046 -3.8286 -0.0009 -0.0005 -0.0005 Low frequencies --- 3.0456 209.6293 396.3118 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0535412 2.5588252 0.4530389 Diagonal vibrational hyperpolarizability: -0.0131459 -0.1890154 -0.0039691 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 -- -817.9308 209.6290 396.3118 Red. masses -- 9.8891 2.2191 6.7671 Frc consts -- 3.8980 0.0575 0.6262 IR Inten -- 5.8660 1.5799 0.0000 Raman Activ -- 0.0039 0.0000 16.9069 Depolar (P) -- 0.2909 0.5910 0.3851 Depolar (U) -- 0.4507 0.7429 0.5561 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 3 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 4 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.24 0.01 -0.02 5 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 6 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 7 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 8 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 9 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 10 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 11 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 12 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.24 0.01 0.02 13 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 14 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 15 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 16 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 4 5 6 A A A Frequencies -- 419.2848 422.0374 497.1966 Red. masses -- 4.3744 1.9981 1.8039 Frc consts -- 0.4531 0.2097 0.2627 IR Inten -- 0.0034 6.3464 0.0000 Raman Activ -- 17.2014 0.0061 3.8831 Depolar (P) -- 0.7500 0.7499 0.5423 Depolar (U) -- 0.8571 0.8571 0.7032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.04 0.06 -0.06 0.00 -0.09 0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 3 6 0.19 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.03 0.28 5 1 0.25 0.24 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 6 1 0.01 0.11 -0.01 -0.37 0.00 0.25 0.10 0.00 -0.15 7 1 -0.26 0.22 0.05 0.18 0.24 -0.09 0.02 -0.36 0.08 8 1 -0.16 0.14 -0.04 -0.02 -0.02 -0.16 0.05 0.04 0.28 9 6 -0.20 -0.17 0.04 0.04 -0.06 -0.06 0.00 -0.09 -0.06 10 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 11 6 0.19 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.03 -0.28 13 1 0.25 -0.24 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 14 1 0.01 -0.11 -0.01 -0.37 0.00 0.25 -0.10 0.00 0.15 15 1 -0.26 -0.22 0.05 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 16 1 -0.16 -0.14 -0.04 -0.02 0.02 -0.16 -0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.1982 574.9435 876.2762 Red. masses -- 1.5774 2.6362 1.6036 Frc consts -- 0.2593 0.5134 0.7255 IR Inten -- 1.2935 0.0001 172.1297 Raman Activ -- 0.0000 36.2255 0.0014 Depolar (P) -- 0.7361 0.7495 0.7250 Depolar (U) -- 0.8480 0.8568 0.8406 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 2 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.01 3 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 4 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.35 0.03 0.11 5 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 6 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 7 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 8 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.12 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 10 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 11 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 12 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 13 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 14 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 15 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.15 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.37 0.03 0.12 10 11 12 A A A Frequencies -- 876.7352 905.4827 909.7978 Red. masses -- 1.3918 1.1815 1.1449 Frc consts -- 0.6303 0.5708 0.5583 IR Inten -- 0.0179 30.2207 0.0193 Raman Activ -- 9.7285 0.0007 0.7402 Depolar (P) -- 0.7220 0.3851 0.7500 Depolar (U) -- 0.8386 0.5561 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 2 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 3 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 4 1 0.31 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.26 5 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 6 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 7 1 -0.14 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 8 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 0.20 -0.11 -0.25 9 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 10 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 11 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 12 1 -0.30 0.02 0.15 0.42 0.02 -0.17 -0.21 0.11 0.26 13 1 0.13 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 14 1 -0.41 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 15 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.19 0.07 16 1 -0.30 -0.02 0.16 -0.42 0.02 0.17 0.20 0.11 -0.25 13 14 15 A A A Frequencies -- 1019.2919 1087.1438 1097.0756 Red. masses -- 1.2972 1.9466 1.2728 Frc consts -- 0.7940 1.3555 0.9026 IR Inten -- 3.4588 0.0001 38.2698 Raman Activ -- 0.0004 36.4694 0.0000 Depolar (P) -- 0.3994 0.1284 0.7482 Depolar (U) -- 0.5708 0.2276 0.8559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 2 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 3 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 4 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 5 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 6 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 7 1 -0.24 0.29 0.10 -0.03 -0.09 0.01 0.24 -0.08 -0.05 8 1 0.01 -0.15 -0.22 -0.14 0.22 0.28 -0.12 0.14 0.20 9 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 10 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 11 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 12 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 13 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 14 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 15 1 0.24 0.29 -0.10 0.03 -0.09 -0.01 0.24 0.08 -0.05 16 1 -0.01 -0.15 0.22 0.14 0.22 -0.28 -0.12 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.4489 1135.3549 1137.4549 Red. masses -- 1.0523 1.7034 1.0261 Frc consts -- 0.7604 1.2937 0.7822 IR Inten -- 0.0009 4.2650 2.7859 Raman Activ -- 3.5610 0.0001 0.0006 Depolar (P) -- 0.7500 0.7494 0.7004 Depolar (U) -- 0.8571 0.8567 0.8238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 0.02 -0.01 -0.01 2 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 3 6 0.01 0.01 0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 4 1 -0.25 0.16 -0.10 -0.31 0.27 -0.10 0.23 -0.12 0.06 5 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 6 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 7 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 8 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.05 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 -0.02 -0.01 0.01 10 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 11 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 12 1 -0.25 -0.16 -0.10 -0.31 -0.27 -0.10 -0.23 -0.12 -0.06 13 1 0.23 0.25 -0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 14 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 15 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 16 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 0.24 -0.12 0.05 19 20 21 A A A Frequencies -- 1165.0310 1222.1059 1247.5278 Red. masses -- 1.2572 1.1709 1.2330 Frc consts -- 1.0053 1.0304 1.1307 IR Inten -- 0.0005 0.0002 0.0028 Raman Activ -- 21.0050 12.6460 7.7086 Depolar (P) -- 0.6649 0.0865 0.7500 Depolar (U) -- 0.7987 0.1593 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.02 -0.02 2 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 3 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.06 0.01 0.02 4 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.07 -0.09 5 1 0.16 0.00 -0.01 0.44 0.03 -0.12 0.32 -0.05 -0.05 6 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 7 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.34 -0.05 0.05 8 1 0.40 0.20 0.00 -0.03 -0.02 -0.01 -0.35 -0.06 0.09 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.02 -0.02 10 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 11 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.06 -0.01 0.02 12 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.07 -0.09 13 1 -0.16 0.00 0.01 -0.44 0.03 0.12 0.33 0.05 -0.05 14 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 15 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.34 0.05 0.05 16 1 -0.40 0.20 0.00 0.03 -0.02 0.01 -0.35 0.06 0.09 22 23 24 A A A Frequencies -- 1267.3193 1367.8020 1391.5612 Red. masses -- 1.3421 1.4592 1.8719 Frc consts -- 1.2700 1.6085 2.1357 IR Inten -- 6.2156 2.9340 0.0001 Raman Activ -- 0.0026 0.0002 23.9098 Depolar (P) -- 0.7493 0.5533 0.2107 Depolar (U) -- 0.8567 0.7125 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 3 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 -0.24 -0.03 0.14 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 -0.40 0.08 0.07 0.20 -0.19 0.02 -0.19 0.39 -0.03 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.39 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 8 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 11 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 -0.24 0.03 0.14 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 -0.40 -0.08 0.07 -0.20 -0.19 -0.02 0.19 0.39 0.03 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.39 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 16 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8141 1414.4508 1575.1709 Red. masses -- 1.3655 1.9618 1.4011 Frc consts -- 1.6036 2.3125 2.0482 IR Inten -- 0.0004 1.1727 4.9010 Raman Activ -- 26.0999 0.0091 0.0002 Depolar (P) -- 0.7500 0.7500 0.2173 Depolar (U) -- 0.8571 0.8571 0.3570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 2 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 6 0.03 -0.05 0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 4 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 0.08 -0.20 0.04 -0.12 0.37 -0.05 0.00 -0.14 -0.03 6 1 0.00 0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 7 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 9 6 -0.03 0.05 -0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 10 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 11 6 0.03 0.05 0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 12 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 0.08 0.20 0.04 -0.12 -0.37 -0.05 0.00 -0.14 0.03 14 1 0.00 -0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 15 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9576 1677.7418 1679.4979 Red. masses -- 1.2444 1.4317 1.2231 Frc consts -- 1.8909 2.3744 2.0327 IR Inten -- 0.0000 0.1984 11.5470 Raman Activ -- 18.3181 0.0251 0.0002 Depolar (P) -- 0.7500 0.7496 0.7494 Depolar (U) -- 0.8571 0.8569 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.07 0.02 -0.01 -0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 3 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 4 1 -0.07 0.19 -0.29 -0.01 -0.09 0.30 0.07 -0.15 0.32 5 1 0.08 0.26 0.01 -0.11 -0.35 -0.03 -0.07 -0.33 -0.05 6 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 7 1 -0.08 0.26 -0.02 0.10 -0.33 0.03 -0.07 0.33 -0.05 8 1 0.07 0.19 0.29 0.01 -0.07 -0.27 0.07 0.15 0.32 9 6 0.00 0.00 -0.02 0.01 0.07 -0.02 -0.01 0.06 -0.03 10 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 11 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 12 1 -0.07 -0.19 -0.29 0.01 -0.09 -0.30 0.07 0.15 0.32 13 1 0.08 -0.26 0.01 0.11 -0.35 0.03 -0.07 0.33 -0.05 14 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 15 1 -0.08 -0.26 -0.02 -0.10 -0.33 -0.03 -0.07 -0.32 -0.05 16 1 0.07 -0.19 0.29 -0.01 -0.08 0.28 0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.7479 1731.9941 3298.9449 Red. masses -- 1.2188 2.5161 1.0601 Frc consts -- 2.0286 4.4470 6.7975 IR Inten -- 0.0004 0.0001 15.8460 Raman Activ -- 18.7276 3.3124 8.0715 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.04 0.02 0.12 0.03 0.00 0.01 0.00 2 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 3 6 0.01 -0.05 0.03 -0.02 0.11 -0.03 -0.01 -0.04 0.01 4 1 -0.06 0.15 -0.32 0.03 -0.02 0.22 0.14 0.43 0.22 5 1 0.07 0.31 0.04 -0.04 -0.32 -0.06 -0.06 0.02 -0.36 6 1 -0.02 0.01 -0.03 0.00 0.34 0.00 -0.09 0.00 -0.23 7 1 0.08 -0.33 0.05 0.04 -0.32 0.06 -0.02 0.00 -0.11 8 1 -0.06 -0.15 -0.34 -0.03 -0.02 -0.22 0.06 -0.16 0.08 9 6 -0.01 0.06 -0.04 0.02 -0.12 0.03 0.00 -0.01 0.00 10 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 11 6 -0.01 -0.05 -0.03 -0.02 -0.11 -0.03 -0.01 0.04 0.01 12 1 0.06 0.15 0.32 0.03 0.02 0.22 0.14 -0.42 0.22 13 1 -0.07 0.31 -0.04 -0.04 0.32 -0.06 -0.06 -0.02 -0.36 14 1 0.02 0.01 0.03 0.00 -0.34 0.00 -0.09 0.00 -0.23 15 1 -0.08 -0.34 -0.05 0.04 0.32 0.06 -0.02 0.00 -0.11 16 1 0.06 -0.15 0.34 -0.03 0.02 -0.22 0.06 0.16 0.08 34 35 36 A A A Frequencies -- 3299.6245 3303.9028 3305.9236 Red. masses -- 1.0592 1.0631 1.0572 Frc consts -- 6.7942 6.8369 6.8076 IR Inten -- 3.0912 0.5407 41.7237 Raman Activ -- 40.9227 150.1050 1.6966 Depolar (P) -- 0.7500 0.2604 0.3170 Depolar (U) -- 0.8571 0.4132 0.4814 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 0.00 0.02 0.01 0.00 0.03 0.02 2 6 0.00 0.00 -0.01 0.01 0.00 0.03 0.00 0.00 0.00 3 6 0.00 -0.02 0.01 0.00 -0.03 0.01 0.00 0.03 -0.01 4 1 0.06 0.17 0.09 0.11 0.33 0.17 -0.10 -0.28 -0.14 5 1 -0.03 0.01 -0.19 -0.05 0.01 -0.27 0.05 -0.01 0.31 6 1 0.04 0.00 0.10 -0.14 0.00 -0.35 -0.02 0.00 -0.04 7 1 0.07 0.02 0.40 -0.04 -0.01 -0.19 -0.06 -0.02 -0.36 8 1 -0.14 0.42 -0.22 0.09 -0.26 0.13 0.12 -0.34 0.18 9 6 0.01 0.04 -0.02 0.00 0.02 -0.01 0.00 0.03 -0.02 10 6 0.00 0.00 -0.01 -0.01 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.03 0.01 12 1 0.06 -0.16 0.09 -0.11 0.33 -0.17 0.10 -0.28 0.15 13 1 -0.03 -0.01 -0.19 0.05 0.01 0.27 -0.05 -0.01 -0.31 14 1 0.04 0.00 0.11 0.14 0.00 0.35 0.02 0.00 0.04 15 1 0.07 -0.02 0.40 0.04 -0.01 0.19 0.06 -0.02 0.35 16 1 -0.14 -0.42 -0.22 -0.09 -0.26 -0.13 -0.12 -0.34 -0.18 37 38 39 A A A Frequencies -- 3317.1295 3319.6627 3372.3416 Red. masses -- 1.0879 1.0839 1.1146 Frc consts -- 7.0525 7.0376 7.4685 IR Inten -- 26.4705 0.0020 6.1190 Raman Activ -- 0.0018 317.8148 0.0903 Depolar (P) -- 0.3414 0.1437 0.6957 Depolar (U) -- 0.5090 0.2512 0.8205 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 2 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 4 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.30 0.14 5 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 0.06 -0.03 0.37 6 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 7 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 -0.06 -0.03 -0.35 8 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.28 -0.14 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 12 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.30 -0.14 13 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.37 14 1 0.23 0.00 0.58 -0.21 0.00 -0.53 0.00 0.00 0.00 15 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.06 -0.03 0.35 16 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.28 0.14 40 41 42 A A A Frequencies -- 3378.0038 3378.3452 3382.8988 Red. masses -- 1.1145 1.1135 1.1121 Frc consts -- 7.4931 7.4880 7.4987 IR Inten -- 0.0064 0.0506 43.3660 Raman Activ -- 124.2515 92.7570 0.1158 Depolar (P) -- 0.6455 0.7500 0.7500 Depolar (U) -- 0.7846 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 4 1 0.09 0.28 0.13 0.10 0.28 0.13 -0.09 -0.26 -0.12 5 1 0.06 -0.03 0.34 0.06 -0.03 0.38 -0.05 0.03 -0.35 6 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.06 0.03 0.35 -0.05 -0.03 -0.37 -0.06 -0.03 -0.38 8 1 0.10 -0.29 0.14 -0.09 0.27 -0.13 -0.09 0.28 -0.13 9 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 1 -0.09 0.27 -0.13 0.10 -0.29 0.14 -0.09 0.26 -0.12 13 1 -0.06 -0.03 -0.33 0.06 0.03 0.39 -0.05 -0.03 -0.35 14 1 -0.06 0.00 -0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 15 1 -0.06 0.03 -0.36 -0.05 0.03 -0.36 -0.06 0.03 -0.38 16 1 -0.10 -0.29 -0.14 -0.09 -0.27 -0.13 -0.09 -0.28 -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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 393.12198 447.26674 729.99396 X 0.99990 0.00011 0.01381 Y -0.00011 1.00000 0.00000 Z -0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19365 0.11865 Rotational constants (GHZ): 4.59079 4.03504 2.47227 1 imaginary frequencies ignored. Zero-point vibrational energy 400720.1 (Joules/Mol) 95.77439 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.61 570.20 603.26 607.22 715.35 (Kelvin) 759.96 827.21 1260.76 1261.42 1302.79 1308.99 1466.53 1564.16 1578.45 1593.37 1633.52 1636.54 1676.22 1758.34 1794.91 1823.39 1967.96 2002.14 2031.28 2035.08 2266.32 2310.61 2413.89 2416.42 2418.22 2491.95 4746.44 4747.42 4753.57 4756.48 4772.60 4776.25 4852.04 4860.19 4860.68 4867.23 Zero-point correction= 0.152626 (Hartree/Particle) Thermal correction to Energy= 0.157985 Thermal correction to Enthalpy= 0.158929 Thermal correction to Gibbs Free Energy= 0.124121 Sum of electronic and zero-point Energies= -231.466696 Sum of electronic and thermal Energies= -231.461338 Sum of electronic and thermal Enthalpies= -231.460394 Sum of electronic and thermal Free Energies= -231.495201 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.137 20.845 73.259 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.359 14.884 7.775 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.478 0.976 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.809608D-57 -57.091725 -131.458555 Total V=0 0.129215D+14 13.111312 30.189911 Vib (Bot) 0.215986D-69 -69.665575 -160.410915 Vib (Bot) 1 0.947607D+00 -0.023372 -0.053816 Vib (Bot) 2 0.450949D+00 -0.345873 -0.796402 Vib (Bot) 3 0.419012D+00 -0.377774 -0.869856 Vib (Bot) 4 0.415403D+00 -0.381530 -0.878506 Vib (Bot) 5 0.331381D+00 -0.479672 -1.104486 Vib (Bot) 6 0.303290D+00 -0.518142 -1.193066 Vib (Bot) 7 0.266379D+00 -0.574499 -1.322834 Vib (V=0) 0.344716D+01 0.537461 1.237550 Vib (V=0) 1 0.157143D+01 0.196295 0.451985 Vib (V=0) 2 0.117332D+01 0.069415 0.159834 Vib (V=0) 3 0.115236D+01 0.061587 0.141810 Vib (V=0) 4 0.115005D+01 0.060715 0.139802 Vib (V=0) 5 0.109984D+01 0.041331 0.095169 Vib (V=0) 6 0.108479D+01 0.035348 0.081391 Vib (V=0) 7 0.106653D+01 0.027974 0.064412 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128249D+06 5.108053 11.761727 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174734 -0.000074770 0.000066461 2 6 -0.000096628 0.000223678 0.000046346 3 6 0.000141729 -0.000120250 -0.000119573 4 1 -0.000007689 0.000040069 0.000044239 5 1 -0.000006504 -0.000014494 0.000006445 6 1 -0.000004707 -0.000012217 -0.000017151 7 1 0.000001294 -0.000017182 0.000009863 8 1 0.000018842 -0.000022700 -0.000044845 9 6 0.000179517 -0.000051198 -0.000059010 10 6 0.000065875 0.000227917 -0.000034227 11 6 -0.000147207 -0.000145938 0.000113277 12 1 0.000018691 0.000038908 -0.000045218 13 1 0.000016412 -0.000015013 -0.000006565 14 1 0.000005617 -0.000012144 0.000016049 15 1 0.000000525 -0.000015661 -0.000014283 16 1 -0.000011033 -0.000029005 0.000038191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227917 RMS 0.000081381 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000175( 1) -0.000075( 17) 0.000066( 33) 2 C -0.000097( 2) 0.000224( 18) 0.000046( 34) 3 C 0.000142( 3) -0.000120( 19) -0.000120( 35) 4 H -0.000008( 4) 0.000040( 20) 0.000044( 36) 5 H -0.000007( 5) -0.000014( 21) 0.000006( 37) 6 H -0.000005( 6) -0.000012( 22) -0.000017( 38) 7 H 0.000001( 7) -0.000017( 23) 0.000010( 39) 8 H 0.000019( 8) -0.000023( 24) -0.000045( 40) 9 C 0.000180( 9) -0.000051( 25) -0.000059( 41) 10 C 0.000066( 10) 0.000228( 26) -0.000034( 42) 11 C -0.000147( 11) -0.000146( 27) 0.000113( 43) 12 H 0.000019( 12) 0.000039( 28) -0.000045( 44) 13 H 0.000016( 13) -0.000015( 29) -0.000007( 45) 14 H 0.000006( 14) -0.000012( 30) 0.000016( 46) 15 H 0.000001( 15) -0.000016( 31) -0.000014( 47) 16 H -0.000011( 16) -0.000029( 32) 0.000038( 48) ------------------------------------------------------------------------ Internal Forces: Max 0.000227917 RMS 0.000081381 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 --- -0.28941 0.00360 0.01203 0.01545 0.01583 Eigenvalues --- 0.02348 0.02416 0.03183 0.03518 0.04121 Eigenvalues --- 0.04490 0.05142 0.05558 0.06031 0.06081 Eigenvalues --- 0.08185 0.09064 0.10240 0.10574 0.10634 Eigenvalues --- 0.11354 0.17521 0.17942 0.18300 0.19030 Eigenvalues --- 0.19106 0.24833 0.25958 0.31222 0.36059 Eigenvalues --- 0.45853 0.54198 0.68510 0.72714 0.90139 Eigenvalues --- 1.01480 1.01894 1.02332 1.11832 1.23959 Eigenvalues --- 1.24676 1.36215 Eigenvalue 1 out of range, new value = 0.289408 Eigenvector: 1 X1 0.47671 Y1 0.07076 Z1 -0.07241 X2 0.00000 Y2 -0.13426 Z2 0.00017 X3 -0.47667 Y3 0.07098 Z3 0.07280 X4 -0.00724 Y4 -0.01573 Z4 -0.02219 X5 0.04469 Y5 0.01380 Z5 -0.01887 X6 0.00005 Y6 -0.01461 Z6 0.00005 X7 -0.04502 Y7 0.01383 Z7 0.01923 X8 0.00758 Y8 -0.01576 Z8 0.02217 X9 -0.47667 Y9 0.07094 Z9 0.07242 X10 -0.00005 Y10 -0.13422 Z10 -0.00016 X11 0.47668 Y11 0.07084 Z11 -0.07282 X12 0.00720 Y12 -0.01570 Z12 0.02220 X13 -0.04469 Y13 0.01383 Z13 0.01891 X14 -0.00005 Y14 -0.01460 Z14 -0.00005 X15 0.04504 Y15 0.01383 Z15 -0.01924 X16 -0.00757 Y16 -0.01572 Z16 -0.02217 Angle between quadratic step and forces= 70.45 degrees. Linear search not attempted -- first point. TrRot= -0.000018 0.000034 0.000001 0.000000 0.000008 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.84663 -0.00017 0.00000 -0.00074 -0.00076 -1.84738 Y1 2.27973 -0.00007 0.00000 -0.00027 -0.00023 2.27950 Z1 0.48436 0.00007 0.00000 0.00110 0.00111 0.48547 X2 -2.66854 -0.00010 0.00000 -0.00066 -0.00068 -2.66923 Y2 0.00002 0.00022 0.00000 0.00086 0.00089 0.00091 Z2 -0.52497 0.00005 0.00000 0.00027 0.00029 -0.52468 X3 -1.84539 0.00014 0.00000 0.00006 0.00004 -1.84534 Y3 -2.27883 -0.00012 0.00000 -0.00037 -0.00033 -2.27916 Z3 0.48627 -0.00012 0.00000 -0.00125 -0.00124 0.48503 X4 -2.45762 -0.00001 0.00000 -0.00117 -0.00119 -2.45881 Y4 -4.01707 0.00004 0.00000 0.00045 0.00049 -4.01658 Z4 -0.37321 0.00004 0.00000 -0.00189 -0.00187 -0.37508 X5 -1.55443 -0.00001 0.00000 -0.00104 -0.00104 -1.55546 Y5 -2.41329 -0.00001 0.00000 -0.00155 -0.00151 -2.41480 Z5 2.49082 0.00001 0.00000 -0.00113 -0.00112 2.48970 X6 -3.40875 0.00000 0.00000 -0.00089 -0.00093 -3.40967 Y6 -0.00082 -0.00001 0.00000 0.00148 0.00151 0.00069 Z6 -2.41844 -0.00002 0.00000 0.00030 0.00033 -2.41811 X7 -1.55510 0.00000 0.00000 0.00071 0.00071 -1.55438 Y7 2.41621 -0.00002 0.00000 -0.00089 -0.00085 2.41536 Z7 2.48867 0.00001 0.00000 0.00092 0.00093 2.48960 X8 -2.45813 0.00002 0.00000 0.00065 0.00063 -2.45750 Y8 4.01749 -0.00002 0.00000 0.00011 0.00015 4.01764 Z8 -0.37628 -0.00004 0.00000 0.00107 0.00109 -0.37519 X9 1.84735 0.00018 0.00000 0.00075 0.00073 1.84808 Y9 2.27908 -0.00005 0.00000 -0.00024 -0.00020 2.27887 Z9 -0.48433 -0.00006 0.00000 -0.00111 -0.00112 -0.48545 X10 2.66875 0.00007 0.00000 0.00042 0.00041 2.66916 Y10 -0.00086 0.00023 0.00000 0.00084 0.00087 0.00001 Z10 0.52491 -0.00003 0.00000 -0.00020 -0.00023 0.52468 X11 1.84456 -0.00015 0.00000 -0.00003 -0.00005 1.84451 Y11 -2.27936 -0.00015 0.00000 -0.00045 -0.00042 -2.27978 Z11 -0.48624 0.00011 0.00000 0.00121 0.00119 -0.48504 X12 2.45603 0.00002 0.00000 0.00137 0.00135 2.45738 Y12 -4.01790 0.00004 0.00000 0.00046 0.00049 -4.01741 Z12 0.37317 -0.00005 0.00000 0.00191 0.00189 0.37506 X13 1.55325 0.00002 0.00000 0.00137 0.00133 1.55458 Y13 -2.41370 -0.00002 0.00000 -0.00164 -0.00160 -2.41531 Z13 -2.49074 -0.00001 0.00000 0.00104 0.00103 -2.48971 X14 3.40908 0.00001 0.00000 0.00052 0.00052 3.40960 Y14 -0.00196 -0.00001 0.00000 0.00145 0.00148 -0.00048 Z14 2.41833 0.00002 0.00000 -0.00019 -0.00021 2.41811 X15 1.55576 0.00000 0.00000 -0.00059 -0.00062 1.55513 Y15 2.41568 -0.00002 0.00000 -0.00086 -0.00083 2.41485 Z15 -2.48861 -0.00001 0.00000 -0.00096 -0.00097 -2.48958 X16 2.45924 -0.00001 0.00000 -0.00044 -0.00045 2.45879 Y16 4.01671 -0.00003 0.00000 0.00007 0.00010 4.01680 Z16 0.37634 0.00004 0.00000 -0.00110 -0.00112 0.37522 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.001892 0.001800 NO RMS Displacement 0.000947 0.001200 YES Predicted change in Energy=-1.246827D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|20-Mar-2011|0||# freq rhf/3-2 1g geom=connectivity||Title Card Required||0,1|C,-0.977192,1.20638,0.2 56312|C,-1.412132,0.000012,-0.277801|C,-0.976537,-1.205903,0.257321|H, -1.300516,-2.125742,-0.197496|H,-0.822567,-1.277056,1.318083|H,-1.8038 31,-0.000434,-1.279781|H,-0.822921,1.278604,1.316948|H,-1.300784,2.125 964,-0.199117|C,0.977577,1.206036,-0.256298|C,1.412243,-0.000456,0.277 769|C,0.976098,-1.206188,-0.257305|H,1.299677,-2.126182,0.197471|H,0.8 21942,-1.277277,-1.318045|H,1.804007,-0.001038,1.279723|H,0.823271,1.2 78322,-1.316918|H,1.301375,2.125549,0.199148||Version=IA32W-G03RevE.01 |State=1-A|HF=-231.6193225|RMSD=5.290e-009|RMSF=8.138e-005|ZeroPoint=0 .1526262|Thermal=0.1579847|Dipole=-0.0001928,-0.0003604,-0.0000106|Dip oleDeriv=0.1428365,-0.1229282,0.0553951,-0.1163534,0.0130909,-0.088023 5,-0.0926317,0.1028269,0.0963197,-0.6895115,-0.0007677,-0.0143857,-0.0 002396,0.0243779,0.0002281,0.346959,0.0002074,0.0274637,0.1433848,0.12 36231,0.0551714,0.1161009,0.0131331,0.0878063,-0.0930597,-0.1038523,0. 0962689,0.088714,-0.1257559,-0.0009136,-0.0654618,-0.0654823,-0.030892 4,-0.0278249,-0.0325653,0.0307815,0.0394124,-0.008145,-0.0296632,-0.02 61033,0.024461,-0.020208,0.0233297,0.0378302,-0.0931481,0.1461194,0.00 00469,-0.0348146,0.0000021,0.0314671,-0.0000943,-0.1519917,-0.0000702, -0.0951792,0.039636,0.0084056,-0.0297589,0.026165,0.0244526,0.0200839, 0.0231239,-0.0378197,-0.093187,0.0891764,0.1255203,-0.0009972,0.065337 1,-0.0654139,0.0310671,-0.0279035,0.0326118,0.0306717,0.1431852,0.1227 438,0.0554165,0.1162162,0.0130818,0.0879851,-0.0926675,-0.1028268,0.09 63363,-0.6895127,0.0010133,-0.0143748,0.0004904,0.0241415,-0.0002247,0 .3470047,-0.0003325,0.027407,0.1435472,-0.1234979,0.055159,-0.1160604, 0.0132715,-0.0877997,-0.0930455,0.1039342,0.0962848,0.0887757,0.125675 8,-0.0009077,0.0654131,-0.0655709,0.0308844,-0.0278186,0.0325623,0.030 805,0.0394015,0.0080849,-0.0297123,0.0260917,0.0244445,0.0202197,0.023 3322,-0.0378322,-0.0931491,0.146138,-0.00009,-0.0348158,-0.0000396,0.0 314678,0.0001048,-0.1520411,0.0001246,-0.095173,0.039593,-0.0083755,-0 .0297921,-0.0261679,0.0244597,-0.0200737,0.0231509,0.0378098,-0.093184 3,0.0891043,-0.1255535,-0.001006,-0.0653904,-0.0653822,-0.0310631,-0.0 279161,-0.0326082,0.030682|Polar=64.1485602,0.0016272,70.9350488,5.804 7497,-0.0009913,49.7641886|PolarDeriv=4.8785172,0.9737819,-3.6726221,6 .4881981,-0.7637326,-1.4209638,4.2144479,-1.353264,-1.5144045,1.074979 3,3.5190527,0.7027384,1.1488411,-1.9412828,3.2455534,-1.5669334,-0.033 8594,-2.2044521,-12.8595766,-0.017423,1.0528206,-3.2013486,0.0036564,1 .4413228,-0.0785942,0.9280476,-0.0194861,-0.0093185,-4.0870431,0.00028 93,-1.8082349,0.0014366,-1.7536171,-0.0171077,-0.0006738,3.293683,4.68 86614,-0.9535516,-3.6591777,6.4867321,0.7556881,-1.4306606,-4.1337225, -1.3581882,1.539503,-1.0662785,3.516103,-0.7063241,1.1536998,1.9421872 ,3.2428081,-1.5794049,0.0323038,-2.2055,-2.0667776,-2.3162688,-1.71973 73,-1.3361949,-0.4834013,0.1755269,-0.9328257,-2.9591985,-7.88353,-0.4 076851,-1.3541792,-0.6566868,-0.452044,-0.9443372,-2.1089162,-0.644314 7,-2.2466189,-0.6308775,-0.4006804,-0.5618663,0.4125277,0.7338374,-0.1 181615,-0.1373232,0.0769501,-0.579729,-1.6730974,0.1969166,1.6145325,- 0.3445116,0.5163465,0.3474691,1.0452672,-0.7756069,-2.1457799,6.660705 6,-1.8111795,0.0013254,-0.5065891,-2.0925772,-0.0004845,-0.8806702,-0. 001165,-1.0074286,-0.0027906,-0.000889,-1.2744214,-0.0013704,-2.437160 4,-0.0022179,-0.1871666,-3.9477238,-0.0030814,-6.8116377,-0.4224958,0. 5598817,0.4154292,0.7326049,0.1192361,-0.1386404,-0.0761206,-0.5789395 ,1.6783421,-0.1973745,1.6142222,0.3477848,0.5226276,-0.3486431,1.04682 29,-0.7723836,2.1506206,6.6574719,-2.075523,2.3121432,-1.7167213,-1.33 63483,0.4865506,0.1752914,0.9292668,-2.9542677,7.8800152,0.4089797,-1. 3578753,0.6584377,-0.4455028,0.9461665,-2.112901,-0.6431365,2.2486487, -0.6343369,-4.8773726,0.976632,3.6716359,-6.4879086,-0.7621023,1.42172 94,4.2171698,1.3513005,-1.5174383,1.0762504,-3.5195158,0.7022868,-1.14 90653,-1.9418295,-3.2446296,1.5672076,-0.0344269,2.2041204,12.862442,- 0.0227836,-1.0519662,3.2004403,0.0040631,-1.441861,-0.0834223,-0.92805 78,-0.019479,-0.0089089,4.0874519,0.0007425,1.8057781,0.0014352,1.7532 65,0.0168455,-0.0006737,-3.2934569,-4.692096,-0.9484106,3.6608836,-6.4 866283,0.7558159,1.4314037,-4.1312625,1.3609235,1.5395796,-1.0657321,- 3.5160486,-0.7068694,-1.1514443,1.9412936,-3.2440278,1.5804061,0.03163 9,2.2052369,2.0645951,-2.3151213,1.7181566,1.3358593,-0.4833107,-0.175 9918,-0.9314135,2.9574224,-7.8864435,-0.4077212,1.3543548,-0.6565286,0 .4512958,-0.943621,2.1095676,0.6431429,-2.246698,0.6307857,0.3999834,- 0.5619837,-0.4131217,-0.7336368,-0.1185269,0.136755,0.0773975,0.579027 8,-1.6730906,0.1965872,-1.6145356,-0.3446091,-0.516086,0.34707,-1.0452 095,0.7741692,-2.1457877,-6.6602727,1.81162,0.0012683,0.5065784,2.0927 817,-0.0007854,0.8807146,-0.0010871,1.0075952,-0.0036549,-0.0012019,1. 2744034,-0.0016943,2.4379477,-0.0030254,0.1871517,3.9482136,-0.0044304 ,6.8112741,0.4229561,0.5597376,-0.415378,-0.7325075,0.1189204,0.138588 ,-0.0760057,0.5792077,1.6780284,-0.1976706,-1.6141979,0.3478566,-0.523 1212,-0.3487765,-1.0464623,0.7729925,2.1503282,-6.6572136,2.0769262,2. 3126388,1.7172813,1.3366963,0.4865746,-0.1752209,0.930387,2.9555485,7. 8779463,0.4090671,1.3576964,0.6584581,0.4461223,0.9466754,2.1124943,0. 6436342,2.2484897,0.6344697|HyperPolar=0.0334402,0.0162542,-0.0250976, -0.0442119,-0.0019522,-0.0051231,-0.0022973,-0.0052094,0.0278396,0.000 5144|PG=C01 [X(C6H10)]|NImag=1||0.12198164,-0.05958358,0.75838120,0.15 201050,0.02459730,0.69036398,-0.08676646,-0.07043131,-0.05583493,0.322 60758,0.02483024,-0.29748380,-0.10092287,-0.00001352,0.72081434,-0.051 34244,-0.10712416,-0.17432027,0.22602951,0.00015863,0.66434695,0.09450 888,0.03992186,0.00938944,-0.08677254,-0.02479910,-0.05130016,0.122132 38,-0.03992464,-0.07384221,0.01070180,0.07043624,-0.29687255,0.1070757 6,0.05971240,0.75783982,0.00931708,-0.01069149,0.01704060,-0.05592348, 0.10099280,-0.17431654,0.15210674,-0.02458602,0.69043262,-0.00244668,- 0.00095895,-0.00436400,0.00824463,0.02430882,0.00725009,-0.06547110,-0 .09037365,-0.04776619,0.07354304,0.00333261,-0.00402611,0.00397274,-0. 01419507,-0.02242932,-0.01800329,-0.07438127,-0.28428264,-0.10748320,0 .08319127,0.30506081,0.00040455,0.00444250,0.00021634,0.00677570,0.010 35023,0.00861593,-0.04960351,-0.10919751,-0.12185966,0.04915066,0.1191 5844,0.12100788,-0.01288067,-0.00676294,0.00073757,-0.00313094,0.01570 433,-0.01882057,-0.03469244,-0.00738956,-0.04462470,-0.00049282,0.0016 4023,-0.01146444,0.05642108,0.00035375,0.00130088,0.00051377,0.0055306 9,0.00190420,0.03520643,0.00256048,-0.06869550,0.01316229,-0.00305658, 0.00448833,-0.03077140,-0.00439827,0.06637645,0.00384709,0.00109038,0. 00095018,-0.00220274,-0.00630934,-0.01049067,-0.05731432,0.02126976,-0 .36369768,-0.00148295,0.00226875,-0.01107825,0.05562390,-0.02037389,0. 38471679,0.00089141,-0.00007227,-0.01133284,-0.08528755,-0.00003719,-0 .10306041,0.00088263,0.00005767,-0.01132813,-0.00420721,0.00048124,0.0 0224865,0.00579736,0.00073396,-0.00127324,0.07954888,-0.01102627,0.001 81228,-0.03518746,-0.00004390,-0.07087439,-0.00011162,0.01101856,0.001 84121,0.03516674,-0.00075047,0.00125106,-0.00028428,0.00302093,-0.0046 1269,0.00157625,0.00005119,0.07344889,-0.00475541,0.00297772,-0.011422 60,-0.11282310,-0.00011809,-0.31993271,-0.00475513,-0.00299448,-0.0114 4673,0.00242000,0.00031732,0.00036039,-0.00339953,0.00226763,0.0011921 5,0.12443220,0.00013142,0.33883203,-0.03464754,0.00736759,-0.04470186, -0.00312624,-0.01577146,-0.01878762,-0.01293251,0.00677721,0.00075056, 0.00029122,-0.00003762,-0.00015478,0.00224338,0.00001237,0.00063808,0. 00582670,-0.00301975,-0.00340738,0.05642259,-0.00261740,-0.06874888,-0 .01345287,-0.00554845,0.00188414,-0.03521714,-0.00034614,0.00129934,-0 .00051676,-0.00039596,0.00021130,0.00057322,-0.00001147,-0.00046739,0. 00081583,-0.00073465,-0.00461717,-0.00226321,0.00444521,0.06643604,-0. 05741865,-0.02155704,-0.36365503,-0.00220629,0.00631001,-0.01046521,0. 00385338,-0.00108959,0.00094658,-0.00077265,0.00001041,0.00056993,0.00 063850,-0.00081566,0.00023711,-0.00127958,-0.00157309,0.00119801,0.055 74210,0.02067383,0.38465866,-0.06544487,0.09029762,-0.04780635,0.00825 072,-0.02426370,0.00726126,-0.00240066,0.00095753,-0.00436295,0.000412 53,-0.00054404,-0.00043515,0.00028462,0.00039512,-0.00077402,-0.004228 72,0.00075110,0.00242778,-0.00048273,0.00307788,-0.00150155,0.07339723 ,0.07430143,-0.28432157,0.10770148,0.01418610,-0.02239827,0.01803585,- 0.00333534,-0.00402615,-0.00396503,0.00054796,-0.00125323,0.00073327,0 .00003619,0.00021125,-0.00001014,-0.00047928,0.00125045,-0.00031810,-0 .00163854,0.00450727,-0.00228070,-0.08311082,0.30505415,-0.04962890,0. 10940024,-0.12205548,0.00675066,-0.01033847,0.00862718,0.00039265,-0.0 0443856,0.00021915,-0.00043403,-0.00073332,0.00084896,-0.00015143,-0.0 0057284,0.00057084,0.00225659,0.00028589,0.00035828,-0.01144681,0.0307 7071,-0.01112226,0.04920830,-0.11940426,0.12122814,0.12359080,0.061109 27,0.00064050,-0.02624582,-0.12013460,-0.00371636,-0.09105001,0.048847 10,-0.00532191,0.00558100,-0.00007045,-0.00355519,0.00919578,0.0002106 1,-0.00305025,0.00054636,-0.00043132,0.00021007,-0.02118152,0.00134103 ,0.00551184,-0.01563326,-0.00123938,0.00684721,0.12202055,-0.06117305, -0.05166621,0.00009350,-0.00225204,0.04606088,0.00679576,0.04885646,-0 .02826134,0.00084897,-0.00367188,0.00060333,0.00174566,-0.00573749,0.0 0018223,0.00208188,0.00028519,0.00064884,-0.00011038,0.00869304,-0.001 02583,-0.00229342,0.01476352,0.00039965,-0.00602066,0.05975329,0.75833 213,0.00063472,-0.00009234,-0.03392963,-0.00468716,-0.00349450,0.00070 788,-0.00539342,0.00089013,-0.00097251,-0.00014848,-0.00011400,0.00002 446,0.00010147,-0.00002141,0.00015256,-0.00101435,0.00009393,-0.000173 94,0.01800376,0.00003220,-0.00463014,-0.00559786,0.00063333,0.00170276 ,0.15202475,-0.02464474,0.69035897,-0.02619896,0.00227218,-0.00468888, -0.02102568,-0.00003373,-0.00094651,-0.02634129,-0.00229604,-0.0047075 5,-0.00097495,-0.00018025,0.00064713,0.00056969,-0.00200962,-0.0009158 2,0.00038400,-0.00000146,0.00031252,0.00055113,0.00200976,-0.00091850, -0.00096826,0.00018041,0.00064476,-0.08676533,0.07037771,-0.05580851,0 .32263653,0.12014633,0.04601537,0.00349996,0.00000452,-0.10596072,0.00 004840,-0.12016598,0.04603137,-0.00341445,0.00600436,-0.00028945,-0.00 329708,0.01262331,0.00041148,-0.00390105,0.00000330,-0.00089633,-0.000 00093,-0.01265617,0.00041858,0.00390185,-0.00598154,-0.00028959,0.0032 8969,-0.02487120,-0.29748121,0.10092738,0.00015530,0.72079198,-0.00371 820,-0.00679401,0.00070903,-0.00094654,-0.00004755,0.00499704,-0.00381 130,0.00686001,0.00072188,0.00238426,0.00070103,-0.00084386,0.00338640 ,0.00185394,0.00134477,-0.00026955,-0.00000018,0.00049296,0.00337474,- 0.00185099,0.00135213,0.00236802,-0.00070237,-0.00083507,-0.05131723,0 .10712841,-0.17430885,0.22608029,-0.00022744,0.66430472,-0.09108158,-0 .04883192,-0.00539684,-0.02630572,0.12020140,-0.00381489,0.12365025,-0 .06118743,0.00044593,-0.01573947,0.00124508,0.00688065,-0.02110396,-0. 00133261,0.00549778,0.00054151,0.00043095,0.00021334,0.00923021,-0.000 21775,-0.00304929,0.00556220,0.00006859,-0.00355070,0.09450841,-0.0399 7694,0.00938483,-0.08680569,0.02468820,-0.05135393,0.12210944,-0.04883 074,-0.02823036,-0.00089023,0.00232517,0.04599776,-0.00685917,0.061138 79,-0.05182679,-0.00013551,-0.01484203,0.00039864,0.00604514,-0.008655 04,-0.00102354,0.00228869,-0.00028920,0.00064948,0.00011074,0.00575764 ,0.00017686,-0.00208439,0.00365334,0.00060207,-0.00173906,0.03987017,- 0.07385874,-0.01070350,-0.07053166,-0.29685112,-0.10705293,-0.05946472 ,0.75791874,-0.00531737,-0.00084391,-0.00097237,-0.00470178,0.00340929 ,0.00072041,0.00043736,0.00013468,-0.03412596,-0.00559802,-0.00062803, 0.00170675,0.01808071,-0.00003636,-0.00465370,-0.00101610,-0.00009725, -0.00017428,0.00009640,0.00002223,0.00015391,-0.00015446,0.00011317,0. 00002776,0.00931716,0.01068763,0.01704155,-0.05597005,-0.10097042,-0.1 7430768,0.15217844,0.02453058,0.69039200,0.00558387,0.00367144,-0.0001 4787,-0.00097639,-0.00600691,0.00238369,-0.01574187,0.01484877,-0.0055 9696,0.00077802,-0.00028172,-0.00097162,0.00185850,0.00062148,-0.00002 623,-0.00002373,-0.00028485,-0.00008373,-0.00069972,-0.00003838,0.0002 5217,-0.00065338,-0.00001472,0.00019108,-0.00244970,0.00095903,-0.0043 6604,0.00824387,-0.02432119,0.00725676,-0.06540166,0.09028482,-0.04772 042,0.07347835,0.00006882,0.00060179,0.00011418,0.00018075,-0.00028734 ,-0.00070242,-0.00123726,0.00039248,0.00063091,0.00028147,0.00035727,0 .00003514,0.00024349,-0.00005290,-0.00061062,-0.00000643,0.00002198,0. 00000802,-0.00002376,-0.00003880,0.00004625,-0.00001376,-0.00002052,-0 .00001158,-0.00333364,-0.00402552,-0.00397036,0.01418341,-0.02242089,0 .01799829,0.07429240,-0.28437219,0.10750080,-0.08309939,0.30514834,-0. 00355675,-0.00174515,0.00002426,0.00064841,0.00329847,-0.00084435,0.00 688229,-0.00604910,0.00170772,-0.00097186,-0.00003470,0.00007537,-0.00 061228,-0.00041017,0.00038471,0.00008438,-0.00003962,0.00020026,0.0004 1444,-0.00000525,-0.00014633,0.00019041,-0.00001145,-0.00008309,0.0004 0380,-0.00444356,0.00021691,0.00677228,-0.01035007,0.00861553,-0.04956 172,0.10921262,-0.12184835,0.04910097,-0.11917590,0.12099498,0.0091967 9,0.00573298,0.00010190,0.00056234,-0.01262298,0.00338907,-0.02110491, 0.00866231,0.01808355,0.00185832,-0.00024449,-0.00061175,-0.00217980,0 .00012037,0.00027533,-0.00007910,0.00025858,-0.00045684,-0.00111727,-0 .00004098,0.00027382,-0.00069231,-0.00002270,0.00041147,-0.01287686,0. 00676802,0.00073739,-0.00314277,-0.01570171,-0.01883488,-0.03470233,0. 00737376,-0.04467936,-0.00049377,-0.00163876,-0.01145270,0.05644838,-0 .00021405,0.00018006,0.00002147,0.00201070,0.00041612,-0.00185645,0.00 134191,-0.00102746,0.00002889,-0.00062245,-0.00005252,0.00041048,-0.00 011953,-0.00007144,-0.00022906,-0.00017783,0.00006477,0.00017073,-0.00 004089,0.00002267,0.00006551,-0.00003887,-0.00003882,-0.00000497,-0.00 034818,0.00129829,-0.00051404,-0.00553298,0.00191370,-0.03519740,-0.00 257939,-0.06870003,-0.01314270,0.00306209,0.00448748,0.03077649,0.0044 0600,0.06637439,-0.00305331,-0.00208194,0.00015247,-0.00091449,0.00390 509,0.00134463,0.00550314,-0.00229219,-0.00465664,-0.00002626,0.000610 65,0.00038497,0.00027548,0.00022898,0.00042165,0.00063209,-0.00015398, 0.00017577,0.00027580,0.00006527,-0.00008023,0.00024999,0.00004586,-0. 00014588,0.00384940,-0.00109311,0.00094985,-0.00220173,0.00631336,-0.0 1048770,-0.05736932,-0.02124785,-0.36368049,-0.00148541,-0.00226767,-0 .01107669,0.05567594,0.02034899,0.38469781,0.00054492,-0.00028481,-0.0 0101382,0.00038519,-0.00000268,-0.00027042,0.00054239,0.00028774,-0.00 101529,-0.00002382,0.00000643,0.00008449,-0.00007963,0.00017782,0.0006 3190,-0.00048968,-0.00000020,0.00020402,-0.00007869,-0.00017812,0.0006 3114,-0.00002445,-0.00000569,0.00008473,0.00089323,0.00007155,-0.01132 196,-0.08529618,0.00004428,-0.10307635,0.00087407,-0.00005816,-0.01134 166,-0.00420688,-0.00047865,0.00224882,0.00579534,-0.00073802,-0.00127 465,0.07956599,0.00043142,0.00064852,-0.00009336,0.00000098,-0.0008964 5,0.00000027,-0.00043092,0.00064939,0.00009740,0.00028474,0.00002190,0 .00003964,-0.00025836,0.00006483,0.00015376,0.00000036,-0.00007507,0.0 0000007,0.00025687,0.00006448,-0.00015356,-0.00028371,0.00002233,-0.00 004009,0.01102865,0.00180914,0.03519012,0.00004944,-0.07087437,0.00014 726,-0.01102120,0.00184598,-0.03516210,0.00075252,0.00125088,0.0002837 9,-0.00302478,-0.00461125,-0.00157556,-0.00005332,0.07344740,0.0002105 2,0.00011048,-0.00017393,0.00031226,0.00000040,0.00049319,0.00021275,- 0.00011052,-0.00017413,-0.00008367,-0.00000794,0.00020015,-0.00045668, -0.00017048,0.00017555,0.00020409,-0.00000013,-0.00003238,-0.00045535, 0.00017123,0.00017344,-0.00008327,0.00000730,0.00019915,-0.00475593,-0 .00297625,-0.01142061,-0.11284396,0.00015621,-0.31991902,-0.00475311,0 .00299694,-0.01144535,0.00242011,-0.00031856,0.00035996,-0.00340062,-0 .00226619,0.00119275,0.12445174,-0.00017417,0.33881499,-0.02118814,-0. 00868788,0.01800500,0.00055274,0.01265743,0.00337770,0.00922890,-0.005 76020,0.00009714,-0.00069939,0.00002397,0.00041426,-0.00111740,0.00004 133,0.00027554,-0.00007854,-0.00025696,-0.00045557,-0.00215120,-0.0001 2025,0.00026777,0.00185277,0.00024230,-0.00060999,-0.03464925,-0.00737 658,-0.04471918,-0.00312232,0.01577533,-0.01877886,-0.01293491,-0.0067 7364,0.00075105,0.00029139,0.00003759,-0.00015501,0.00224366,-0.000013 58,0.00063751,0.00582684,0.00301668,-0.00340710,0.05642878,-0.00133718 ,-0.00102349,-0.00003686,-0.00201042,0.00041662,0.00185092,0.00021567, 0.00017815,-0.00002232,0.00003854,-0.00003884,0.00000513,0.00004126,0. 00002262,-0.00006531,0.00017823,0.00006446,-0.00017115,0.00012085,-0.0 0007193,0.00022766,0.00062388,-0.00005086,-0.00040927,0.00261315,-0.06 874780,0.01347172,0.00555233,0.00187854,0.03522101,0.00034984,0.001300 83,0.00051688,0.00039586,0.00021108,-0.00057321,0.00001057,-0.00046730 ,-0.00081614,0.00073167,-0.00461819,0.00226394,-0.00444603,0.06643812, 0.00551542,0.00229237,-0.00463083,-0.00091968,-0.00390346,0.00135189,- 0.00304966,0.00208554,0.00015382,0.00025208,-0.00004634,-0.00014629,0. 00027395,-0.00006564,-0.00008018,0.00063146,0.00015336,0.00017358,0.00 026768,-0.00022774,0.00042280,-0.00002443,-0.00061189,0.00038668,-0.05 743297,0.02158124,-0.36366440,-0.00220895,-0.00631074,-0.01046267,0.00 385470,0.00108900,0.00094642,-0.00077273,-0.00001000,0.00057005,0.0006 3875,0.00081545,0.00023677,-0.00127909,0.00157333,0.00119822,0.0557550 9,-0.02069558,0.38466588,-0.01564341,-0.01475928,-0.00559752,-0.000965 85,0.00598365,0.00236808,0.00556190,-0.00365545,-0.00015384,-0.0006533 0,0.00001406,0.00019036,-0.00069273,0.00003911,0.00024994,-0.00002430, 0.00028388,-0.00008325,0.00185221,-0.00062433,-0.00002421,0.00076859,0 .00028351,-0.00096558,-0.06548437,-0.09033982,-0.04782996,0.00825622,0 .02425285,0.00725636,-0.00240077,-0.00095850,-0.00436191,0.00041311,0. 00054371,-0.00043548,0.00028429,-0.00039493,-0.00077418,-0.00422863,-0 .00074937,0.00242822,-0.00048392,-0.00307820,-0.00150163,0.07344094,0. 00124232,0.00040254,-0.00063254,-0.00018043,-0.00029122,0.00070223,-0. 00007012,0.00060289,-0.00011323,0.00001481,-0.00002053,0.00001142,0.00 002290,-0.00003881,-0.00004591,0.00000571,0.00002224,-0.00000731,-0.00 024258,-0.00005068,0.00061193,-0.00028356,0.00035184,-0.00003346,-0.07 434450,-0.28426784,-0.10768390,-0.01419480,-0.02239734,-0.01803708,0.0 0333550,-0.00402760,0.00396551,-0.00054885,-0.00125314,-0.00073319,-0. 00003617,0.00021132,0.00001024,0.00048016,0.00125049,0.00031775,0.0016 4051,0.00450801,0.00228108,0.08315910,0.30499784,0.00685116,0.00601904 ,0.00170328,0.00064366,-0.00329064,-0.00083534,-0.00355027,0.00174029, 0.00002748,0.00019103,0.00001149,-0.00008306,0.00041164,0.00000483,-0. 00014583,0.00008472,0.00004002,0.00019920,-0.00060978,0.00040945,0.000 38662,-0.00096572,0.00003367,0.00007286,-0.04965488,-0.10938095,-0.122 05485,0.00675348,0.01033534,0.00862680,0.00039414,0.00443893,0.0002193 8,-0.00043378,0.00073350,0.00084905,-0.00015106,0.00057281,0.00057094, 0.00225639,-0.00028680,0.00035802,-0.01145533,-0.03076744,-0.01112175, 0.04923460,0.11938645,0.12122721||0.00017473,0.00007477,-0.00006646,0. 00009663,-0.00022368,-0.00004635,-0.00014173,0.00012025,0.00011957,0.0 0000769,-0.00004007,-0.00004424,0.00000650,0.00001449,-0.00000644,0.00 000471,0.00001222,0.00001715,-0.00000129,0.00001718,-0.00000986,-0.000 01884,0.00002270,0.00004485,-0.00017952,0.00005120,0.00005901,-0.00006 587,-0.00022792,0.00003423,0.00014721,0.00014594,-0.00011328,-0.000018 69,-0.00003891,0.00004522,-0.00001641,0.00001501,0.00000656,-0.0000056 2,0.00001214,-0.00001605,-0.00000052,0.00001566,0.00001428,0.00001103, 0.00002900,-0.00003819|||@ Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Mar 20 15:10:30 2011.