Entering Link 1 = C:\G09W\l1.exe PID= 1828. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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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 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 03-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\pm1510\Computational lab\Bearpark_Mod3\CHAIR_TS_IRC6_MIN2_ freq.chk --------------------------------- # freq hf/3-21g geom=connectivity --------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.12839 0.76471 1.07454 C 0.51028 1.44588 -0.10996 C -0.12839 2.19133 -0.98595 C 0.12839 -0.76471 1.07454 C -0.51028 -1.44588 -0.10996 C 0.12839 -2.19133 -0.98595 H 0.28035 1.18102 1.99165 H 1.57041 1.28892 -0.21504 H -1.57041 -1.28892 -0.21504 H 1.18624 -2.36727 -0.91694 H -0.37803 -2.65531 -1.81069 H -1.19679 0.95347 1.07918 H 0.37803 2.65531 -1.81069 H -1.18624 2.36727 -0.91694 H 1.19679 -0.95347 1.07918 H -0.28035 -1.18102 1.99165 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 -0.128393 0.764710 1.074540 2 6 0 0.510278 1.445882 -0.109955 3 6 0 -0.128393 2.191334 -0.985946 4 6 0 0.128393 -0.764710 1.074540 5 6 0 -0.510278 -1.445882 -0.109955 6 6 0 0.128393 -2.191334 -0.985946 7 1 0 0.280345 1.181023 1.991650 8 1 0 1.570409 1.288921 -0.215040 9 1 0 -1.570409 -1.288921 -0.215040 10 1 0 1.186236 -2.367265 -0.916940 11 1 0 -0.378030 -2.655305 -1.810690 12 1 0 -1.196785 0.953472 1.079179 13 1 0 0.378030 2.655305 -1.810690 14 1 0 -1.186236 2.367265 -0.916940 15 1 0 1.196785 -0.953472 1.079179 16 1 0 -0.280345 -1.181023 1.991650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508285 0.000000 3 C 2.506164 1.315659 0.000000 4 C 1.550827 2.536845 3.612442 0.000000 5 C 2.536845 3.066567 3.760656 1.508285 0.000000 6 C 3.612442 3.760656 4.390184 2.506164 1.315659 7 H 1.086956 2.130672 3.170784 2.156399 3.455786 8 H 2.196302 1.076827 2.072335 2.821317 3.437943 9 H 2.821317 3.437943 3.845241 2.196302 1.076827 10 H 3.937450 3.955785 4.744875 2.766443 2.092446 11 H 4.481448 4.527839 4.922645 3.486455 2.091099 12 H 1.084949 2.137889 2.634104 2.169854 2.764459 13 H 3.486455 2.091099 1.073283 4.481448 4.527839 14 H 2.766443 2.092446 1.074591 3.937450 3.955785 15 H 2.169854 2.764459 3.988815 1.084949 2.137889 16 H 2.156399 3.455786 4.501329 1.086956 2.130672 6 7 8 9 10 6 C 0.000000 7 H 4.501329 0.000000 8 H 3.845241 2.558396 0.000000 9 H 2.072335 3.794126 4.063251 0.000000 10 H 1.074591 4.676631 3.742719 3.042134 0.000000 11 H 1.073283 5.441384 4.679683 2.415548 1.824468 12 H 3.988815 1.751084 3.073254 2.615898 4.548689 13 H 4.922645 4.079318 2.415548 4.679683 5.165094 14 H 4.744875 3.466688 3.042134 3.742719 5.295696 15 H 2.634104 2.495703 2.615898 3.073254 2.446102 16 H 3.170784 2.427681 3.794126 2.558396 3.466688 11 12 13 14 15 11 H 0.000000 12 H 4.695208 0.000000 13 H 5.364159 3.705080 0.000000 14 H 5.165094 2.446102 1.824468 0.000000 15 H 3.705080 3.060329 4.695208 4.548689 0.000000 16 H 4.079318 2.495703 5.441384 4.676631 1.751084 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128393 0.764710 1.074540 2 6 0 0.510278 1.445882 -0.109955 3 6 0 -0.128393 2.191334 -0.985946 4 6 0 0.128393 -0.764710 1.074540 5 6 0 -0.510278 -1.445882 -0.109955 6 6 0 0.128393 -2.191334 -0.985946 7 1 0 0.280345 1.181023 1.991650 8 1 0 1.570409 1.288921 -0.215040 9 1 0 -1.570409 -1.288921 -0.215040 10 1 0 1.186236 -2.367265 -0.916940 11 1 0 -0.378030 -2.655305 -1.810690 12 1 0 -1.196785 0.953472 1.079179 13 1 0 0.378030 2.655305 -1.810690 14 1 0 -1.186236 2.367265 -0.916940 15 1 0 1.196785 -0.953472 1.079179 16 1 0 -0.280345 -1.181023 1.991650 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7449040 2.1864985 1.7838595 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 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 218.7375008450 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F 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= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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 ints in memory in canonical form, NReq=4687432. SCF Done: E(RHF) = -231.691667021 A.U. after 11 cycles Convg = 0.4476D-08 -V/T = 2.0018 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. Keep R1 ints in memory in canonical form, NReq=4652591. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D+01 2.01D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 9.31D-01 1.89D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.74D-01 1.62D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.60D-03 1.96D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-04 5.56D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.17D-05 8.71D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 7.80D-07 1.93D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.81D-08 4.13D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.08D-09 1.12D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.75D-11 1.10D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.71D-13 1.77D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652927. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.47D-02 4.91D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.91D-03 1.31D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 7.83D-05 2.40D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 6.52D-07 1.56D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 5.14D-09 9.51D-06. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 3.86D-11 7.80D-07. 21 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.17D-13 8.61D-08. 1 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.24D-15 4.83D-09. Inverted reduced A of dimension 166 with in-core refinement. Isotropic polarizability for W= 0.000000 56.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46623 -0.36010 -0.35781 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32442 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50065 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94783 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12180 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23007 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65844 Alpha virt. eigenvalues -- 1.72968 1.76960 1.97846 2.18685 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458648 0.267073 -0.078351 0.248422 -0.090304 0.000848 2 C 0.267073 5.266751 0.549008 -0.090304 0.001764 0.000696 3 C -0.078351 0.549008 5.187659 0.000848 0.000696 -0.000064 4 C 0.248422 -0.090304 0.000848 5.458648 0.267073 -0.078351 5 C -0.090304 0.001764 0.000696 0.267073 5.266751 0.549008 6 C 0.000848 0.000696 -0.000064 -0.078351 0.549008 5.187659 7 H 0.387701 -0.048816 0.000533 -0.045027 0.003923 -0.000049 8 H -0.041259 0.398153 -0.040206 -0.000405 0.000186 0.000060 9 H -0.000405 0.000186 0.000060 -0.041259 0.398153 -0.040206 10 H 0.000001 0.000027 0.000000 -0.001964 -0.055068 0.399978 11 H -0.000071 0.000006 0.000004 0.002631 -0.051146 0.396374 12 H 0.391224 -0.050526 0.001954 -0.041198 -0.001258 0.000080 13 H 0.002631 -0.051146 0.396374 -0.000071 0.000006 0.000004 14 H -0.001964 -0.055068 0.399978 0.000001 0.000027 0.000000 15 H -0.041198 -0.001258 0.000080 0.391224 -0.050526 0.001954 16 H -0.045027 0.003923 -0.000049 0.387701 -0.048816 0.000533 7 8 9 10 11 12 1 C 0.387701 -0.041259 -0.000405 0.000001 -0.000071 0.391224 2 C -0.048816 0.398153 0.000186 0.000027 0.000006 -0.050526 3 C 0.000533 -0.040206 0.000060 0.000000 0.000004 0.001954 4 C -0.045027 -0.000405 -0.041259 -0.001964 0.002631 -0.041198 5 C 0.003923 0.000186 0.398153 -0.055068 -0.051146 -0.001258 6 C -0.000049 0.000060 -0.040206 0.399978 0.396374 0.000080 7 H 0.503813 -0.000154 -0.000024 0.000000 0.000001 -0.023224 8 H -0.000154 0.461016 0.000019 0.000028 0.000001 0.002267 9 H -0.000024 0.000019 0.461016 0.002328 -0.002165 0.001946 10 H 0.000000 0.000028 0.002328 0.472003 -0.021818 0.000004 11 H 0.000001 0.000001 -0.002165 -0.021818 0.467188 0.000001 12 H -0.023224 0.002267 0.001946 0.000004 0.000001 0.501003 13 H -0.000064 -0.002165 0.000001 0.000000 0.000000 0.000056 14 H 0.000080 0.002328 0.000028 0.000000 0.000000 0.002358 15 H -0.001294 0.001946 0.002267 0.002358 0.000056 0.002908 16 H -0.001409 -0.000024 -0.000154 0.000080 -0.000064 -0.001294 13 14 15 16 1 C 0.002631 -0.001964 -0.041198 -0.045027 2 C -0.051146 -0.055068 -0.001258 0.003923 3 C 0.396374 0.399978 0.000080 -0.000049 4 C -0.000071 0.000001 0.391224 0.387701 5 C 0.000006 0.000027 -0.050526 -0.048816 6 C 0.000004 0.000000 0.001954 0.000533 7 H -0.000064 0.000080 -0.001294 -0.001409 8 H -0.002165 0.002328 0.001946 -0.000024 9 H 0.000001 0.000028 0.002267 -0.000154 10 H 0.000000 0.000000 0.002358 0.000080 11 H 0.000000 0.000000 0.000056 -0.000064 12 H 0.000056 0.002358 0.002908 -0.001294 13 H 0.467188 -0.021818 0.000001 0.000001 14 H -0.021818 0.472003 0.000004 0.000000 15 H 0.000001 0.000004 0.501003 -0.023224 16 H 0.000001 0.000000 -0.023224 0.503813 Mulliken atomic charges: 1 1 C -0.457970 2 C -0.190467 3 C -0.418525 4 C -0.457970 5 C -0.190467 6 C -0.418525 7 H 0.224010 8 H 0.218209 9 H 0.218209 10 H 0.202042 11 H 0.209003 12 H 0.213698 13 H 0.209003 14 H 0.202042 15 H 0.213698 16 H 0.224010 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020262 2 C 0.027742 3 C -0.007480 4 C -0.020262 5 C 0.027742 6 C -0.007480 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.101871 2 C 0.012785 3 C -0.133332 4 C 0.101871 5 C 0.012785 6 C -0.133332 7 H -0.042522 8 H 0.013575 9 H 0.013575 10 H 0.035500 11 H 0.032792 12 H -0.020669 13 H 0.032792 14 H 0.035500 15 H -0.020669 16 H -0.042522 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.038679 2 C 0.026361 3 C -0.065040 4 C 0.038679 5 C 0.026361 6 C -0.065040 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 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): = 735.8342 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3805 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4078 YY= -41.6940 ZZ= -38.3911 XY= -0.7725 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4231 YY= -2.8630 ZZ= 0.4399 XY= -0.7725 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2402 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8912 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1943 XYZ= -0.5209 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7668 YYYY= -710.6437 ZZZZ= -250.2869 XXXY= -11.0187 XXXZ= 0.0000 YYYX= -18.4517 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3922 XXZZ= -59.5097 YYZZ= -136.8283 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6540 N-N= 2.187375008450D+02 E-N=-9.757260778823D+02 KE= 2.312793343883D+02 Symmetry A KE= 1.166988618978D+02 Symmetry B KE= 1.145804724905D+02 Exact polarizability: 53.213 -9.324 55.280 0.000 0.000 59.712 Approx polarizability: 49.803 -8.864 40.920 0.000 0.000 50.328 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.5290 -0.5374 -0.0189 0.0019 0.0021 0.2777 Low frequencies --- 63.6360 98.2097 113.3863 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 B A Frequencies -- 63.6360 98.2097 113.3863 Red. masses -- 2.4698 2.2027 2.1779 Frc consts -- 0.0059 0.0125 0.0165 IR Inten -- 0.0309 0.0255 0.0133 Raman Activ -- 17.1676 6.2219 4.3556 Depolar (P) -- 0.7420 0.7500 0.7409 Depolar (U) -- 0.8519 0.8571 0.8512 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.04 0.03 0.02 0.07 -0.10 -0.02 -0.07 2 6 -0.03 -0.01 -0.08 0.03 0.12 0.12 0.01 0.13 0.07 3 6 -0.03 0.21 0.11 -0.05 -0.13 -0.03 0.08 0.11 0.00 4 6 -0.02 0.00 -0.04 0.03 0.02 -0.07 0.10 0.02 -0.07 5 6 0.03 0.01 -0.08 0.03 0.12 -0.12 -0.01 -0.13 0.07 6 6 0.03 -0.21 0.11 -0.05 -0.13 0.03 -0.08 -0.11 0.00 7 1 0.09 -0.01 -0.06 0.02 -0.05 0.10 -0.29 0.01 0.01 8 1 -0.08 -0.20 -0.26 0.08 0.37 0.27 0.05 0.27 0.25 9 1 0.08 0.20 -0.26 0.08 0.37 -0.27 -0.05 -0.27 0.25 10 1 -0.02 -0.41 0.29 -0.11 -0.39 0.18 -0.04 0.03 -0.18 11 1 0.07 -0.21 0.08 -0.07 -0.07 0.01 -0.17 -0.23 0.13 12 1 0.03 0.04 0.03 0.03 0.01 0.08 -0.12 -0.15 -0.22 13 1 -0.07 0.21 0.08 -0.07 -0.07 -0.01 0.17 0.23 0.13 14 1 0.02 0.41 0.29 -0.11 -0.39 -0.18 0.04 -0.03 -0.18 15 1 -0.03 -0.04 0.03 0.03 0.01 -0.08 0.12 0.15 -0.22 16 1 -0.09 0.01 -0.06 0.02 -0.05 -0.10 0.29 -0.01 0.01 4 5 6 A B A Frequencies -- 289.7649 386.6310 465.5228 Red. masses -- 2.1465 1.7107 2.1417 Frc consts -- 0.1062 0.1507 0.2735 IR Inten -- 0.0334 2.8049 0.4526 Raman Activ -- 3.3583 2.1889 5.1090 Depolar (P) -- 0.7404 0.7500 0.1285 Depolar (U) -- 0.8509 0.8571 0.2278 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.03 -0.03 -0.01 0.07 0.13 0.03 0.04 0.10 2 6 0.10 0.13 0.00 -0.06 -0.03 0.06 -0.11 0.08 0.01 3 6 -0.06 0.02 0.02 0.04 -0.03 -0.02 0.03 0.07 -0.11 4 6 -0.14 -0.03 -0.03 -0.01 0.07 -0.13 -0.03 -0.04 0.10 5 6 -0.10 -0.13 0.00 -0.06 -0.03 -0.06 0.11 -0.08 0.01 6 6 0.06 -0.02 0.02 0.04 -0.03 0.02 -0.03 -0.07 -0.11 7 1 0.27 -0.11 -0.03 0.22 -0.07 0.09 0.28 -0.02 0.02 8 1 0.14 0.36 0.03 -0.11 -0.27 -0.04 -0.11 0.07 0.03 9 1 -0.14 -0.36 0.03 -0.11 -0.27 0.04 0.11 -0.07 0.03 10 1 0.10 0.25 0.03 0.09 0.24 -0.02 -0.04 -0.20 -0.31 11 1 0.18 -0.18 0.04 0.11 -0.30 0.13 -0.23 0.05 -0.07 12 1 0.17 0.20 0.08 0.01 0.17 0.33 0.05 0.10 0.37 13 1 -0.18 0.18 0.04 0.11 -0.30 -0.13 0.23 -0.05 -0.07 14 1 -0.10 -0.25 0.03 0.09 0.24 0.02 0.04 0.20 -0.31 15 1 -0.17 -0.20 0.08 0.01 0.17 -0.33 -0.05 -0.10 0.37 16 1 -0.27 0.11 -0.03 0.22 -0.07 -0.09 -0.28 0.02 0.02 7 8 9 B A B Frequencies -- 483.6929 683.0849 729.2749 Red. masses -- 2.0143 1.4802 1.4004 Frc consts -- 0.2777 0.4069 0.4388 IR Inten -- 0.2447 8.0815 17.3761 Raman Activ -- 5.1386 22.6646 0.3655 Depolar (P) -- 0.7500 0.7079 0.7500 Depolar (U) -- 0.8571 0.8290 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.12 -0.01 -0.01 0.05 0.02 0.03 -0.07 0.01 2 6 0.11 -0.03 0.02 0.05 0.12 0.04 0.00 0.09 0.03 3 6 -0.03 -0.08 0.10 -0.01 0.00 -0.03 -0.01 0.02 -0.04 4 6 -0.04 0.12 0.01 0.01 -0.05 0.02 0.03 -0.07 -0.01 5 6 0.11 -0.03 -0.02 -0.05 -0.12 0.04 0.00 0.09 -0.03 6 6 -0.03 -0.08 -0.10 0.01 0.00 -0.03 -0.01 0.02 0.04 7 1 -0.21 0.12 0.06 -0.18 -0.01 0.12 -0.26 -0.05 0.13 8 1 0.07 -0.19 -0.09 -0.01 -0.14 -0.16 -0.04 -0.08 -0.16 9 1 0.07 -0.19 0.09 0.01 0.14 -0.16 -0.04 -0.08 0.16 10 1 -0.01 -0.05 -0.39 -0.04 -0.24 0.21 0.03 0.26 -0.06 11 1 -0.26 -0.17 0.09 0.15 0.37 -0.33 -0.04 -0.32 0.25 12 1 -0.04 0.14 -0.24 -0.02 0.00 -0.13 -0.01 -0.28 -0.21 13 1 -0.26 -0.17 -0.09 -0.15 -0.37 -0.33 -0.04 -0.32 -0.25 14 1 -0.01 -0.05 0.39 0.04 0.24 0.21 0.03 0.26 0.06 15 1 -0.04 0.14 0.24 0.02 0.00 -0.13 -0.01 -0.28 0.21 16 1 -0.21 0.12 -0.06 0.18 0.01 0.12 -0.26 -0.05 -0.13 10 11 12 A B A Frequencies -- 878.1899 929.0049 1050.9497 Red. masses -- 2.3744 1.9775 1.3515 Frc consts -- 1.0789 1.0055 0.8795 IR Inten -- 0.1831 0.4115 2.9395 Raman Activ -- 15.7787 2.9064 2.2357 Depolar (P) -- 0.2008 0.7500 0.2655 Depolar (U) -- 0.3344 0.8571 0.4196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.17 0.11 0.08 -0.05 0.10 -0.04 0.03 2 6 0.07 -0.02 -0.12 -0.10 -0.06 0.06 -0.01 -0.01 0.00 3 6 0.00 0.04 -0.06 -0.02 -0.04 0.06 -0.05 -0.01 0.02 4 6 0.03 -0.09 0.17 0.11 0.08 0.05 -0.10 0.04 0.03 5 6 -0.07 0.02 -0.12 -0.10 -0.06 -0.06 0.01 0.01 0.00 6 6 0.00 -0.04 -0.06 -0.02 -0.04 -0.06 0.05 0.01 0.02 7 1 -0.26 0.39 0.13 -0.17 0.33 -0.04 -0.22 0.05 0.12 8 1 0.09 0.09 -0.05 -0.09 0.02 0.02 -0.01 0.15 -0.24 9 1 -0.09 -0.09 -0.05 -0.09 0.02 -0.02 0.01 -0.15 -0.24 10 1 0.03 0.17 0.02 -0.01 0.11 0.21 0.03 -0.19 -0.27 11 1 0.14 -0.34 0.02 0.29 -0.09 -0.22 -0.26 0.11 0.15 12 1 -0.05 -0.02 -0.12 0.06 -0.22 -0.24 0.09 -0.06 -0.33 13 1 -0.14 0.34 0.02 0.29 -0.09 0.22 0.26 -0.11 0.15 14 1 -0.03 -0.17 0.02 -0.01 0.11 -0.21 -0.03 0.19 -0.27 15 1 0.05 0.02 -0.12 0.06 -0.22 0.24 -0.09 0.06 -0.33 16 1 0.26 -0.39 0.13 -0.17 0.33 0.04 0.22 -0.05 0.12 13 14 15 B A B Frequencies -- 1072.5045 1077.2815 1108.3324 Red. masses -- 1.8485 3.0835 1.2250 Frc consts -- 1.2528 2.1084 0.8866 IR Inten -- 13.2293 0.5963 100.8381 Raman Activ -- 1.3666 13.0258 0.4314 Depolar (P) -- 0.7500 0.6606 0.7500 Depolar (U) -- 0.8571 0.7956 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.17 -0.01 0.27 -0.09 0.00 0.01 0.03 2 6 -0.02 0.04 0.06 -0.05 -0.03 0.04 0.00 -0.01 -0.01 3 6 0.00 0.01 0.06 -0.02 -0.05 0.06 0.01 0.08 0.05 4 6 -0.02 -0.03 0.17 0.01 -0.27 -0.09 0.00 0.01 -0.03 5 6 -0.02 0.04 -0.06 0.05 0.03 0.04 0.00 -0.01 0.01 6 6 0.00 0.01 -0.06 0.02 0.05 0.06 0.01 0.08 -0.05 7 1 0.30 -0.03 -0.30 0.03 0.35 -0.14 -0.06 0.01 0.05 8 1 -0.01 0.05 0.09 -0.05 0.03 0.09 -0.04 -0.21 -0.17 9 1 -0.01 0.05 -0.09 0.05 -0.03 0.09 -0.04 -0.21 0.17 10 1 0.00 0.03 0.02 0.00 -0.10 -0.06 -0.10 -0.48 0.34 11 1 0.01 -0.42 0.17 -0.20 0.06 0.19 -0.04 -0.19 0.14 12 1 0.03 0.22 0.12 0.00 0.37 -0.17 0.00 -0.02 -0.02 13 1 0.01 -0.42 -0.17 0.20 -0.06 0.19 -0.04 -0.19 -0.14 14 1 0.00 0.03 -0.02 0.00 0.10 -0.06 -0.10 -0.48 -0.34 15 1 0.03 0.22 -0.12 0.00 -0.37 -0.17 0.00 -0.02 0.02 16 1 0.30 -0.03 0.30 -0.03 -0.35 -0.14 -0.06 0.01 -0.05 16 17 18 A B A Frequencies -- 1110.6914 1158.9372 1163.0728 Red. masses -- 1.2526 1.2154 1.1877 Frc consts -- 0.9105 0.9618 0.9466 IR Inten -- 43.0673 0.9482 0.6513 Raman Activ -- 2.8438 0.2465 8.5841 Depolar (P) -- 0.7497 0.7500 0.6730 Depolar (U) -- 0.8570 0.8571 0.8045 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.02 -0.02 -0.02 0.01 -0.01 0.01 2 6 0.00 -0.01 0.00 0.04 0.05 0.02 -0.01 -0.06 -0.04 3 6 0.02 0.08 0.06 -0.05 -0.04 0.01 0.01 0.04 0.03 4 6 0.00 -0.01 0.00 -0.02 -0.02 0.02 -0.01 0.01 0.01 5 6 0.00 0.01 0.00 0.04 0.05 -0.02 0.01 0.06 -0.04 6 6 -0.02 -0.08 0.06 -0.05 -0.04 -0.01 -0.01 -0.04 0.03 7 1 -0.01 0.04 -0.01 0.01 -0.17 0.04 0.02 0.07 -0.04 8 1 -0.04 -0.16 -0.12 -0.02 -0.14 -0.40 0.10 0.45 0.31 9 1 0.04 0.16 -0.12 -0.02 -0.14 0.40 -0.10 -0.45 0.31 10 1 0.10 0.46 -0.33 -0.03 0.11 0.23 -0.03 -0.13 0.08 11 1 0.04 0.28 -0.18 0.24 0.09 -0.25 0.06 0.32 -0.21 12 1 0.00 0.03 -0.01 0.04 0.28 -0.08 0.00 -0.04 -0.02 13 1 -0.04 -0.28 -0.18 0.24 0.09 0.25 -0.06 -0.32 -0.21 14 1 -0.10 -0.46 -0.33 -0.03 0.11 -0.23 0.03 0.13 0.08 15 1 0.00 -0.03 -0.01 0.04 0.28 0.08 0.00 0.04 -0.02 16 1 0.01 -0.04 -0.01 0.01 -0.17 -0.04 -0.02 -0.07 -0.04 19 20 21 B A A Frequencies -- 1181.0251 1306.2940 1376.2712 Red. masses -- 1.3552 1.9528 1.1610 Frc consts -- 1.1137 1.9633 1.2956 IR Inten -- 6.9644 0.0132 0.5823 Raman Activ -- 1.6330 1.7003 21.3705 Depolar (P) -- 0.7500 0.5998 0.3739 Depolar (U) -- 0.8571 0.7498 0.5443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.05 0.14 0.01 -0.01 0.01 -0.06 0.00 2 6 0.03 -0.06 -0.07 -0.11 -0.02 0.06 0.01 0.05 0.02 3 6 -0.03 0.03 0.04 0.05 0.03 -0.05 0.00 -0.02 0.01 4 6 -0.01 0.00 -0.05 -0.14 -0.01 -0.01 -0.01 0.06 0.00 5 6 0.03 -0.06 0.07 0.11 0.02 0.06 -0.01 -0.05 0.02 6 6 -0.03 0.03 -0.04 -0.05 -0.03 -0.05 0.00 0.02 0.01 7 1 -0.06 -0.11 0.11 -0.14 0.10 0.06 0.12 0.58 -0.34 8 1 0.12 0.49 0.03 -0.12 -0.18 0.27 -0.01 -0.04 -0.05 9 1 0.12 0.49 -0.03 0.12 0.18 0.27 0.01 0.04 -0.05 10 1 -0.01 0.18 0.15 -0.03 0.18 0.23 -0.01 -0.02 0.04 11 1 0.11 -0.30 0.06 0.25 -0.17 -0.15 -0.03 0.05 0.00 12 1 0.01 0.17 -0.11 0.12 -0.07 -0.30 0.00 -0.12 0.06 13 1 0.11 -0.30 -0.06 -0.25 0.17 -0.15 0.03 -0.05 0.00 14 1 -0.01 0.18 -0.15 0.03 -0.18 0.23 0.01 0.02 0.04 15 1 0.01 0.17 0.11 -0.12 0.07 -0.30 0.00 0.12 0.06 16 1 -0.06 -0.11 -0.11 0.14 -0.10 0.06 -0.12 -0.58 -0.34 22 23 24 B A B Frequencies -- 1386.9947 1464.0556 1465.1963 Red. masses -- 1.3262 1.2617 1.2490 Frc consts -- 1.5032 1.5934 1.5798 IR Inten -- 0.6771 0.0429 1.3035 Raman Activ -- 11.2495 21.4603 25.8965 Depolar (P) -- 0.7500 0.3113 0.7500 Depolar (U) -- 0.8571 0.4749 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.01 0.00 -0.03 0.01 -0.02 -0.01 0.01 2 6 -0.07 -0.03 0.04 0.06 -0.01 0.00 -0.06 0.01 0.01 3 6 0.03 0.02 -0.04 -0.08 0.03 -0.02 0.08 -0.03 0.01 4 6 0.06 -0.02 0.01 0.00 0.03 0.01 -0.02 -0.01 -0.01 5 6 -0.07 -0.03 -0.04 -0.06 0.01 0.00 -0.06 0.01 -0.01 6 6 0.03 0.02 0.04 0.08 -0.03 -0.02 0.08 -0.03 -0.01 7 1 -0.07 -0.20 0.13 0.00 0.04 -0.02 -0.01 0.13 -0.06 8 1 -0.07 -0.01 0.09 0.06 -0.34 0.47 -0.06 0.35 -0.49 9 1 -0.07 -0.01 -0.09 -0.06 0.34 0.47 -0.06 0.35 0.49 10 1 0.01 -0.07 -0.09 0.07 -0.20 -0.25 0.07 -0.18 -0.24 11 1 -0.16 0.11 0.10 0.03 -0.01 -0.01 0.01 0.00 0.01 12 1 0.14 0.45 -0.36 0.04 0.19 -0.08 -0.02 0.01 0.05 13 1 -0.16 0.11 -0.10 -0.03 0.01 -0.01 0.01 0.00 -0.01 14 1 0.01 -0.07 0.09 -0.07 0.20 -0.25 0.07 -0.18 0.24 15 1 0.14 0.45 0.36 -0.04 -0.19 -0.08 -0.02 0.01 -0.05 16 1 -0.07 -0.20 -0.13 0.00 -0.04 -0.02 -0.01 0.13 0.06 25 26 27 A B A Frequencies -- 1484.1476 1511.4961 1614.3928 Red. masses -- 1.2420 1.3229 1.1717 Frc consts -- 1.6119 1.7808 1.7993 IR Inten -- 1.0465 1.4534 2.2882 Raman Activ -- 6.8552 3.4822 11.0901 Depolar (P) -- 0.4927 0.7500 0.1590 Depolar (U) -- 0.6601 0.8571 0.2744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.02 0.01 0.08 -0.08 0.01 -0.02 0.00 2 6 -0.03 -0.01 0.03 -0.03 -0.01 -0.02 -0.02 0.04 -0.06 3 6 0.02 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 4 6 0.05 0.07 0.02 0.01 0.08 0.08 -0.01 0.02 0.00 5 6 0.03 0.01 0.03 -0.03 -0.01 0.02 0.02 -0.04 -0.06 6 6 -0.02 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.01 7 1 0.01 0.04 -0.06 -0.05 -0.57 0.24 -0.17 0.01 0.07 8 1 -0.03 0.13 -0.15 -0.03 0.06 -0.04 -0.02 -0.10 0.16 9 1 0.03 -0.13 -0.15 -0.03 0.06 0.04 0.02 0.10 0.16 10 1 -0.02 0.01 0.04 0.01 -0.09 -0.09 0.02 0.23 0.34 11 1 0.09 -0.04 -0.06 0.06 -0.02 -0.04 -0.40 0.19 0.15 12 1 0.07 0.62 -0.20 -0.04 -0.24 0.12 0.03 0.16 0.09 13 1 -0.09 0.04 -0.06 0.06 -0.02 0.04 0.40 -0.19 0.15 14 1 0.02 -0.01 0.04 0.01 -0.09 0.09 -0.02 -0.23 0.34 15 1 -0.07 -0.62 -0.20 -0.04 -0.24 -0.12 -0.03 -0.16 0.09 16 1 -0.01 -0.04 -0.06 -0.05 -0.57 -0.24 0.17 -0.01 0.07 28 29 30 B B A Frequencies -- 1617.6888 1645.5763 1650.0103 Red. masses -- 1.1926 1.0836 1.1031 Frc consts -- 1.8388 1.7288 1.7695 IR Inten -- 3.0636 15.8090 1.3081 Raman Activ -- 16.5130 17.8198 12.1470 Depolar (P) -- 0.7500 0.7500 0.6452 Depolar (U) -- 0.8571 0.8571 0.7844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.03 -0.02 -0.04 -0.03 0.01 0.05 2 6 0.02 -0.05 0.07 0.00 -0.01 0.00 0.00 0.02 -0.01 3 6 0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 4 6 -0.01 0.02 0.02 0.03 -0.02 0.04 0.03 -0.01 0.05 5 6 0.02 -0.05 -0.07 0.00 -0.01 0.00 0.00 -0.02 -0.01 6 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 7 1 0.05 -0.04 -0.02 -0.46 0.12 0.13 0.44 -0.13 -0.11 8 1 0.02 0.11 -0.18 0.01 0.00 0.02 -0.01 -0.05 0.04 9 1 0.02 0.11 0.18 0.01 0.00 -0.02 0.01 0.05 0.04 10 1 0.03 0.24 0.36 0.00 0.02 0.02 0.01 0.08 0.10 11 1 -0.42 0.20 0.16 -0.02 0.01 0.01 -0.13 0.05 0.05 12 1 -0.03 -0.11 0.05 0.06 0.21 0.45 -0.05 -0.14 -0.46 13 1 -0.42 0.20 -0.16 -0.02 0.01 -0.01 0.13 -0.05 0.05 14 1 0.03 0.24 -0.36 0.00 0.02 -0.02 -0.01 -0.08 0.10 15 1 -0.03 -0.11 -0.05 0.06 0.21 -0.45 0.05 0.14 -0.46 16 1 0.05 -0.04 0.02 -0.46 0.12 -0.13 -0.44 0.13 -0.11 31 32 33 B A B Frequencies -- 1858.1701 1858.6731 3184.3076 Red. masses -- 4.0308 4.0964 1.0616 Frc consts -- 8.2001 8.3379 6.3424 IR Inten -- 8.7264 6.5719 15.8755 Raman Activ -- 12.3809 31.8371 44.1926 Depolar (P) -- 0.7500 0.0252 0.7500 Depolar (U) -- 0.8571 0.0492 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 -0.01 0.02 -0.03 0.00 -0.02 -0.04 2 6 -0.10 0.16 -0.20 0.10 -0.16 0.20 0.00 0.00 0.00 3 6 0.11 -0.14 0.17 -0.12 0.14 -0.17 0.00 0.00 0.00 4 6 0.01 -0.02 -0.02 0.01 -0.02 -0.03 0.00 -0.02 0.04 5 6 -0.10 0.16 0.20 -0.10 0.16 0.20 0.00 0.00 0.00 6 6 0.11 -0.14 -0.17 0.12 -0.14 -0.17 0.00 0.00 0.00 7 1 -0.05 -0.05 0.06 0.02 0.06 -0.06 0.25 0.24 0.54 8 1 -0.14 -0.13 0.23 0.14 0.12 -0.22 0.00 0.00 0.00 9 1 -0.14 -0.13 -0.23 -0.14 -0.12 -0.22 0.00 0.00 0.00 10 1 0.17 0.16 0.29 0.17 0.16 0.29 0.01 0.00 0.00 11 1 -0.33 0.04 -0.04 -0.33 0.04 -0.05 0.00 0.00 0.00 12 1 0.03 0.09 -0.07 -0.02 -0.06 0.10 -0.30 0.04 -0.01 13 1 -0.33 0.04 0.04 0.33 -0.04 -0.05 0.00 0.00 0.00 14 1 0.17 0.16 -0.29 -0.17 -0.16 0.29 0.01 0.00 0.00 15 1 0.03 0.09 0.07 0.02 0.06 0.10 -0.30 0.04 0.01 16 1 -0.05 -0.05 -0.06 -0.02 -0.06 -0.06 0.25 0.24 -0.54 34 35 36 A A B Frequencies -- 3197.9029 3224.9063 3241.2803 Red. masses -- 1.0594 1.1020 1.0987 Frc consts -- 6.3833 6.7524 6.8007 IR Inten -- 51.7133 7.0998 27.2772 Raman Activ -- 185.2435 104.0356 24.5602 Depolar (P) -- 0.0847 0.7466 0.7500 Depolar (U) -- 0.1562 0.8549 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 -0.06 0.00 -0.03 0.06 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.02 -0.04 0.06 0.00 -0.03 0.06 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.23 0.22 0.48 0.14 0.15 0.34 -0.10 -0.11 -0.24 8 1 -0.01 0.00 0.00 -0.06 0.01 0.00 0.11 -0.02 -0.01 9 1 0.01 0.00 0.00 0.06 -0.01 0.00 0.11 -0.02 0.01 10 1 -0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 12 1 -0.40 0.06 -0.01 0.57 -0.10 0.00 -0.62 0.11 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 14 1 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 15 1 0.40 -0.06 -0.01 -0.57 0.10 0.00 -0.62 0.11 0.00 16 1 -0.23 -0.22 0.48 -0.14 -0.15 0.34 -0.10 -0.11 0.24 37 38 39 A B B Frequencies -- 3303.1838 3304.8874 3316.4579 Red. masses -- 1.0703 1.0688 1.0853 Frc consts -- 6.8802 6.8781 7.0330 IR Inten -- 2.0852 37.2450 6.3870 Raman Activ -- 21.0994 20.7450 6.3528 Depolar (P) -- 0.5731 0.7500 0.7500 Depolar (U) -- 0.7287 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.01 0.01 -0.04 0.01 0.01 -0.04 0.01 0.00 3 6 -0.01 0.02 -0.02 -0.01 0.02 -0.02 0.03 -0.02 0.02 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.04 -0.01 0.01 -0.04 0.01 -0.01 -0.04 0.01 0.00 6 6 0.01 -0.02 -0.02 -0.01 0.02 0.02 0.03 -0.02 -0.02 7 1 0.01 0.01 0.03 0.01 0.01 0.03 0.01 0.01 0.03 8 1 0.53 -0.08 -0.05 0.50 -0.07 -0.05 0.45 -0.07 -0.04 9 1 -0.53 0.08 -0.05 0.50 -0.07 0.05 0.45 -0.07 0.04 10 1 -0.29 0.05 -0.02 0.31 -0.05 0.02 -0.46 0.07 -0.03 11 1 0.17 0.15 0.26 -0.18 -0.16 -0.28 0.13 0.11 0.20 12 1 0.04 0.00 0.00 0.09 -0.02 0.00 0.05 -0.01 0.00 13 1 -0.17 -0.15 0.26 -0.18 -0.16 0.28 0.13 0.11 -0.20 14 1 0.29 -0.05 -0.02 0.31 -0.05 -0.02 -0.46 0.07 0.03 15 1 -0.04 0.00 0.00 0.09 -0.02 0.00 0.05 -0.01 0.00 16 1 -0.01 -0.01 0.03 0.01 0.01 -0.03 0.01 0.01 -0.03 40 41 42 A A B Frequencies -- 3316.5700 3385.4914 3385.8742 Red. masses -- 1.0835 1.1138 1.1138 Frc consts -- 7.0222 7.5218 7.5232 IR Inten -- 2.6039 9.9783 32.0140 Raman Activ -- 224.2311 78.1536 48.4171 Depolar (P) -- 0.1377 0.5337 0.7500 Depolar (U) -- 0.2421 0.6960 0.8571 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 6 -0.04 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.03 -0.02 0.02 0.05 0.01 -0.04 0.05 0.01 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 6 6 -0.03 0.02 0.02 -0.05 -0.01 -0.04 0.05 0.01 0.04 7 1 0.01 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 8 1 0.43 -0.06 -0.04 -0.11 0.02 0.01 -0.12 0.02 0.01 9 1 -0.43 0.06 -0.04 0.11 -0.02 0.01 -0.12 0.02 -0.01 10 1 0.47 -0.08 0.03 0.42 -0.07 0.02 -0.42 0.07 -0.02 11 1 -0.14 -0.12 -0.21 0.25 0.24 0.42 -0.25 -0.24 -0.42 12 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 13 1 0.14 0.12 -0.21 -0.25 -0.24 0.42 -0.25 -0.24 0.42 14 1 -0.47 0.08 0.03 -0.42 0.07 0.02 -0.42 0.07 0.02 15 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 16 1 -0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 ------------------- - 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 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 -- 314.14645 825.402461011.70591 X 0.03796 0.00000 0.99928 Y 0.99928 0.00000 -0.03796 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27571 0.10494 0.08561 Rotational constants (GHZ): 5.74490 2.18650 1.78386 Zero-point vibrational energy 401604.5 (Joules/Mol) 95.98577 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.56 141.30 163.14 416.91 556.28 (Kelvin) 669.78 695.93 982.81 1049.26 1263.52 1336.63 1512.08 1543.09 1549.97 1594.64 1598.04 1667.45 1673.40 1699.23 1879.46 1980.14 1995.57 2106.45 2108.09 2135.35 2174.70 2322.75 2327.49 2367.61 2373.99 2673.49 2674.21 4581.50 4601.06 4639.92 4663.47 4752.54 4754.99 4771.64 4771.80 4870.96 4871.51 Zero-point correction= 0.152963 (Hartree/Particle) Thermal correction to Energy= 0.159873 Thermal correction to Enthalpy= 0.160817 Thermal correction to Gibbs Free Energy= 0.122190 Sum of electronic and zero-point Energies= -231.538704 Sum of electronic and thermal Energies= -231.531794 Sum of electronic and thermal Enthalpies= -231.530850 Sum of electronic and thermal Free Energies= -231.569477 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.322 23.329 81.297 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.687 Vibrational 98.544 17.367 16.481 Vibration 1 0.597 1.972 4.341 Vibration 2 0.604 1.950 3.490 Vibration 3 0.607 1.938 3.210 Vibration 4 0.686 1.693 1.475 Vibration 5 0.755 1.499 1.013 Vibration 6 0.823 1.327 0.750 Vibration 7 0.840 1.286 0.700 Q Log10(Q) Ln(Q) Total Bot 0.625747D-56 -56.203601 -129.413574 Total V=0 0.142683D+15 14.154371 32.591644 Vib (Bot) 0.233539D-68 -68.631641 -158.030193 Vib (Bot) 1 0.324365D+01 0.511034 1.176699 Vib (Bot) 2 0.209041D+01 0.320231 0.737359 Vib (Bot) 3 0.180500D+01 0.256477 0.590560 Vib (Bot) 4 0.660045D+00 -0.180426 -0.415447 Vib (Bot) 5 0.465464D+00 -0.332114 -0.764721 Vib (Bot) 6 0.363696D+00 -0.439261 -1.011436 Vib (Bot) 7 0.344673D+00 -0.462592 -1.065158 Vib (V=0) 0.532514D+02 1.726331 3.975025 Vib (V=0) 1 0.378196D+01 0.577717 1.330243 Vib (V=0) 2 0.264937D+01 0.423143 0.974323 Vib (V=0) 3 0.237297D+01 0.375293 0.864143 Vib (V=0) 4 0.132805D+01 0.123213 0.283708 Vib (V=0) 5 0.118312D+01 0.073030 0.168157 Vib (V=0) 6 0.111828D+01 0.048552 0.111795 Vib (V=0) 7 0.110729D+01 0.044261 0.101915 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.916732D+05 4.962243 11.425986 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002831 -0.000010897 0.000009290 2 6 -0.000001974 0.000012671 -0.000011752 3 6 0.000000701 0.000003551 0.000004584 4 6 -0.000002831 0.000010897 0.000009290 5 6 0.000001974 -0.000012671 -0.000011752 6 6 -0.000000701 -0.000003551 0.000004584 7 1 0.000001322 0.000003758 0.000000504 8 1 -0.000001508 -0.000003527 0.000004169 9 1 0.000001508 0.000003527 0.000004169 10 1 -0.000000220 0.000001980 -0.000001601 11 1 0.000000092 0.000000748 -0.000002425 12 1 0.000004314 0.000000108 -0.000002768 13 1 -0.000000092 -0.000000748 -0.000002425 14 1 0.000000220 -0.000001980 -0.000001601 15 1 -0.000004314 -0.000000108 -0.000002768 16 1 -0.000001322 -0.000003758 0.000000504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012671 RMS 0.000005153 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. ITU= 0 Eigenvalues --- 0.00037 0.00080 0.00123 0.00668 0.01060 Eigenvalues --- 0.01703 0.01802 0.03320 0.03337 0.05708 Eigenvalues --- 0.05858 0.05984 0.06660 0.07313 0.07646 Eigenvalues --- 0.08358 0.09609 0.11481 0.11982 0.12971 Eigenvalues --- 0.14972 0.17152 0.18594 0.19841 0.22149 Eigenvalues --- 0.25020 0.27783 0.28964 0.35804 0.43591 Eigenvalues --- 0.57903 0.63351 0.65639 0.75184 0.82999 Eigenvalues --- 0.84106 0.88867 0.96560 1.04594 1.07748 Eigenvalues --- 1.70532 1.70770 Angle between quadratic step and forces= 66.78 degrees. ClnCor: largest displacement from symmetrization is 6.70D-13 for atom 15. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.58D-16 for atom 11. TrRot= 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.24263 0.00000 0.00000 0.00003 0.00003 -0.24260 Y1 1.44509 -0.00001 0.00000 0.00000 0.00000 1.44509 Z1 2.03059 0.00001 0.00000 0.00003 0.00003 2.03061 X2 0.96429 0.00000 0.00000 0.00001 0.00001 0.96430 Y2 2.73232 0.00001 0.00000 0.00005 0.00005 2.73237 Z2 -0.20778 -0.00001 0.00000 0.00000 0.00000 -0.20778 X3 -0.24263 0.00000 0.00000 0.00001 0.00001 -0.24262 Y3 4.14102 0.00000 0.00000 0.00002 0.00002 4.14104 Z3 -1.86317 0.00000 0.00000 -0.00001 -0.00001 -1.86318 X4 0.24263 0.00000 0.00000 -0.00003 -0.00003 0.24260 Y4 -1.44509 0.00001 0.00000 0.00000 0.00000 -1.44509 Z4 2.03059 0.00001 0.00000 0.00003 0.00003 2.03061 X5 -0.96429 0.00000 0.00000 -0.00001 -0.00001 -0.96430 Y5 -2.73232 -0.00001 0.00000 -0.00005 -0.00005 -2.73237 Z5 -0.20778 -0.00001 0.00000 0.00000 0.00000 -0.20778 X6 0.24263 0.00000 0.00000 -0.00001 -0.00001 0.24262 Y6 -4.14102 0.00000 0.00000 -0.00002 -0.00002 -4.14104 Z6 -1.86317 0.00000 0.00000 -0.00001 -0.00001 -1.86318 X7 0.52978 0.00000 0.00000 0.00005 0.00005 0.52983 Y7 2.23181 0.00000 0.00000 0.00004 0.00004 2.23185 Z7 3.76367 0.00000 0.00000 0.00000 0.00001 3.76368 X8 2.96764 0.00000 0.00000 0.00002 0.00002 2.96766 Y8 2.43571 0.00000 0.00000 0.00005 0.00005 2.43575 Z8 -0.40637 0.00000 0.00000 0.00008 0.00008 -0.40629 X9 -2.96764 0.00000 0.00000 -0.00002 -0.00002 -2.96766 Y9 -2.43571 0.00000 0.00000 -0.00005 -0.00005 -2.43575 Z9 -0.40637 0.00000 0.00000 0.00008 0.00008 -0.40629 X10 2.24166 0.00000 0.00000 0.00001 0.00001 2.24167 Y10 -4.47348 0.00000 0.00000 0.00008 0.00008 -4.47341 Z10 -1.73277 0.00000 0.00000 -0.00008 -0.00008 -1.73284 X11 -0.71437 0.00000 0.00000 0.00001 0.00000 -0.71437 Y11 -5.01780 0.00000 0.00000 0.00000 0.00000 -5.01780 Z11 -3.42171 0.00000 0.00000 -0.00004 -0.00003 -3.42174 X12 -2.26160 0.00000 0.00000 0.00005 0.00005 -2.26155 Y12 1.80180 0.00000 0.00000 0.00004 0.00004 1.80184 Z12 2.03935 0.00000 0.00000 0.00001 0.00001 2.03936 X13 0.71437 0.00000 0.00000 -0.00001 0.00000 0.71437 Y13 5.01780 0.00000 0.00000 0.00000 0.00000 5.01780 Z13 -3.42171 0.00000 0.00000 -0.00004 -0.00003 -3.42174 X14 -2.24166 0.00000 0.00000 -0.00001 -0.00001 -2.24167 Y14 4.47348 0.00000 0.00000 -0.00008 -0.00008 4.47341 Z14 -1.73277 0.00000 0.00000 -0.00008 -0.00008 -1.73284 X15 2.26160 0.00000 0.00000 -0.00005 -0.00005 2.26155 Y15 -1.80180 0.00000 0.00000 -0.00004 -0.00004 -1.80184 Z15 2.03935 0.00000 0.00000 0.00001 0.00001 2.03936 X16 -0.52978 0.00000 0.00000 -0.00005 -0.00005 -0.52983 Y16 -2.23181 0.00000 0.00000 -0.00004 -0.00004 -2.23185 Z16 3.76367 0.00000 0.00000 0.00000 0.00001 3.76368 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000079 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-1.860132D-09 Optimization completed. -- Stationary point found. 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IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 14:01:09 2012.