Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2192. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Dec-2013 ****************************************** %chk=H:\Comp lab - physical\Part 1\SB_ANTIPP1_FREQ.chk Default route: MaxDisk=10GB --------------------------------- # 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=2,140=1/1,2,3; 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; ----------------------------------------------------------------- Antiperiplanar conformer 1 (HF optimized) - frequency calculation ----------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.55816 -0.30868 -0.53932 C -0.55816 -0.30868 0.53932 H 0.45183 0.57519 -1.15715 H 0.42591 -1.17692 -1.17963 H -0.42591 -1.17692 1.17963 H -0.45183 0.57519 1.15715 C -1.92962 -0.3467 -0.08866 C -2.82138 0.61735 -0.00207 H -2.15668 -1.23437 -0.65475 H -3.78019 0.54684 -0.47942 H -2.6303 1.51745 0.55294 C 1.92962 -0.3467 0.08866 C 2.82138 0.61735 0.00207 H 2.15668 -1.23437 0.65475 H 3.78019 0.54684 0.47942 H 2.6303 1.51745 -0.55294 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 0.558159 -0.308680 -0.539322 2 6 0 -0.558159 -0.308680 0.539322 3 1 0 0.451828 0.575194 -1.157152 4 1 0 0.425907 -1.176917 -1.179627 5 1 0 -0.425907 -1.176917 1.179627 6 1 0 -0.451828 0.575194 1.157152 7 6 0 -1.929622 -0.346696 -0.088656 8 6 0 -2.821381 0.617345 -0.002066 9 1 0 -2.156676 -1.234369 -0.654750 10 1 0 -3.780194 0.546835 -0.479420 11 1 0 -2.630297 1.517448 0.552937 12 6 0 1.929622 -0.346696 0.088656 13 6 0 2.821381 0.617345 0.002066 14 1 0 2.156676 -1.234369 0.654750 15 1 0 3.780194 0.546835 0.479420 16 1 0 2.630297 1.517448 -0.552937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552301 0.000000 3 H 1.083630 2.163176 0.000000 4 H 1.086884 2.162639 1.752447 0.000000 5 H 2.162639 1.086884 3.049729 2.508319 0.000000 6 H 2.163176 1.083630 2.484471 3.049729 1.752447 7 C 2.528557 1.508878 2.768189 2.725436 2.135174 8 C 3.545061 2.504555 3.471296 3.892416 3.217774 9 H 2.870636 2.199537 3.214221 2.636007 2.522658 10 H 4.422307 3.485864 4.286040 4.599228 4.120073 11 H 3.833279 2.762007 3.648526 4.427388 3.537185 12 C 1.508878 2.528557 2.141447 2.135174 2.725436 13 C 2.504555 3.545061 2.638246 3.217774 3.892416 14 H 2.199537 2.870636 3.076364 2.522658 2.636007 15 H 3.485864 4.422307 3.709069 4.120073 4.599228 16 H 2.762007 3.833279 2.449213 3.537185 4.427388 6 7 8 9 10 6 H 0.000000 7 C 2.141447 0.000000 8 C 2.638246 1.316095 0.000000 9 H 3.076364 1.077023 2.072842 0.000000 10 H 3.709069 2.091820 1.073388 2.416452 0.000000 11 H 2.449213 2.092276 1.074582 3.042256 1.824860 12 C 2.768189 3.863315 4.848674 4.247169 5.807160 13 C 3.471296 4.848674 5.642764 5.351757 6.619486 14 H 3.214221 4.247169 5.351757 4.507748 6.301226 15 H 4.286040 5.807160 6.619486 6.301226 7.620948 16 H 3.648526 4.948075 5.552876 5.522497 6.483972 11 12 13 14 15 11 H 0.000000 12 C 4.948075 0.000000 13 C 5.552876 1.316095 0.000000 14 H 5.522497 1.077023 2.072842 0.000000 15 H 6.483972 2.091820 1.073388 2.416452 0.000000 16 H 5.375575 2.092276 1.074582 3.042256 1.824860 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 -0.431193 0.645355 -0.308680 2 6 0 0.431193 -0.645355 -0.308680 3 1 0 -1.058082 0.650855 0.575194 4 1 0 -1.084817 0.629355 -1.176917 5 1 0 1.084817 -0.629355 -1.176917 6 1 0 1.058082 -0.650855 0.575194 7 6 0 -0.431193 -1.882916 -0.346696 8 6 0 -0.504946 -2.775829 0.617345 9 1 0 -1.028693 -2.005427 -1.234369 10 1 0 -1.145564 -3.634198 0.546835 11 1 0 0.075230 -2.686734 1.517448 12 6 0 0.431193 1.882916 -0.346696 13 6 0 0.504946 2.775829 0.617345 14 1 0 1.028693 2.005427 -1.234369 15 1 0 1.145564 3.634198 0.546835 16 1 0 -0.075230 2.686734 1.517448 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171170 1.4219920 1.3774984 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2979005911 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.51D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.692602353 A.U. after 11 cycles NFock= 11 Conv=0.59D-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 symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D+01 2.30D+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= 1.09D+00 1.86D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.84D-01 1.83D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.03D-03 1.62D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 3.16D-04 3.64D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.65D-05 8.09D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-07 1.19D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.29D-08 3.37D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 9.30D-10 6.76D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.07D-11 1.19D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.08D-13 1.52D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.89D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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 symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.33D-02 4.97D-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= 2.35D-03 1.32D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 9.25D-05 1.80D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 1.22D-06 2.23D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.15D-08 1.44D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 7.49D-11 1.38D-06. 19 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 4.79D-13 7.59D-08. 2 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.65D-15 9.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.08D-16 Solved reduced A of dimension 165 with 27 vectors. Isotropic polarizability for W= 0.000000 57.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05386 -0.97653 -0.86589 Alpha occ. eigenvalues -- -0.75997 -0.75535 -0.66086 -0.63384 -0.60300 Alpha occ. eigenvalues -- -0.59556 -0.54876 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46331 -0.37325 -0.35182 Alpha virt. eigenvalues -- 0.18370 0.19669 0.27888 0.29808 0.30483 Alpha virt. eigenvalues -- 0.30700 0.33669 0.35885 0.36286 0.36852 Alpha virt. eigenvalues -- 0.38330 0.39351 0.43980 0.51374 0.52701 Alpha virt. eigenvalues -- 0.60497 0.60505 0.86232 0.89314 0.93991 Alpha virt. eigenvalues -- 0.95002 0.97505 0.99923 1.01450 1.02003 Alpha virt. eigenvalues -- 1.08618 1.10576 1.12084 1.12153 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31664 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39103 1.41126 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47153 1.62021 1.64192 1.73395 Alpha virt. eigenvalues -- 1.73436 1.79833 1.99839 2.14840 2.23387 Alpha virt. eigenvalues -- 2.53134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464907 0.233634 0.389223 0.385503 -0.050094 -0.042665 2 C 0.233634 5.464907 -0.042665 -0.050094 0.385503 0.389223 3 H 0.389223 -0.042665 0.488040 -0.022514 0.003074 -0.001121 4 H 0.385503 -0.050094 -0.022514 0.512173 -0.000965 0.003074 5 H -0.050094 0.385503 0.003074 -0.000965 0.512173 -0.022514 6 H -0.042665 0.389223 -0.001121 0.003074 -0.022514 0.488040 7 C -0.081859 0.272591 0.000413 0.000337 -0.048110 -0.047386 8 C 0.000823 -0.079777 0.000842 0.000192 0.000964 0.001737 9 H -0.000070 -0.040288 0.000191 0.001577 -0.000486 0.002134 10 H -0.000068 0.002631 -0.000009 0.000000 -0.000062 0.000057 11 H 0.000055 -0.001871 0.000054 0.000004 0.000058 0.002201 12 C 0.272591 -0.081859 -0.047386 -0.048110 0.000337 0.000413 13 C -0.079777 0.000823 0.001737 0.000964 0.000192 0.000842 14 H -0.040288 -0.000070 0.002134 -0.000486 0.001577 0.000191 15 H 0.002631 -0.000068 0.000057 -0.000062 0.000000 -0.000009 16 H -0.001871 0.000055 0.002201 0.000058 0.000004 0.000054 7 8 9 10 11 12 1 C -0.081859 0.000823 -0.000070 -0.000068 0.000055 0.272591 2 C 0.272591 -0.079777 -0.040288 0.002631 -0.001871 -0.081859 3 H 0.000413 0.000842 0.000191 -0.000009 0.000054 -0.047386 4 H 0.000337 0.000192 0.001577 0.000000 0.000004 -0.048110 5 H -0.048110 0.000964 -0.000486 -0.000062 0.000058 0.000337 6 H -0.047386 0.001737 0.002134 0.000057 0.002201 0.000413 7 C 5.269494 0.545288 0.397885 -0.051327 -0.054735 0.004570 8 C 0.545288 5.194367 -0.040748 0.396082 0.399774 -0.000035 9 H 0.397885 -0.040748 0.460062 -0.002132 0.002314 -0.000063 10 H -0.051327 0.396082 -0.002132 0.466465 -0.021613 0.000001 11 H -0.054735 0.399774 0.002314 -0.021613 0.468200 -0.000002 12 C 0.004570 -0.000035 -0.000063 0.000001 -0.000002 5.269494 13 C -0.000035 0.000000 0.000000 0.000000 0.000000 0.545288 14 H -0.000063 0.000000 0.000002 0.000000 0.000000 0.397885 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051327 16 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.054735 13 14 15 16 1 C -0.079777 -0.040288 0.002631 -0.001871 2 C 0.000823 -0.000070 -0.000068 0.000055 3 H 0.001737 0.002134 0.000057 0.002201 4 H 0.000964 -0.000486 -0.000062 0.000058 5 H 0.000192 0.001577 0.000000 0.000004 6 H 0.000842 0.000191 -0.000009 0.000054 7 C -0.000035 -0.000063 0.000001 -0.000002 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.545288 0.397885 -0.051327 -0.054735 13 C 5.194367 -0.040748 0.396082 0.399774 14 H -0.040748 0.460062 -0.002132 0.002314 15 H 0.396082 -0.002132 0.466465 -0.021613 16 H 0.399774 0.002314 -0.021613 0.468200 Mulliken charges: 1 1 C -0.452675 2 C -0.452675 3 H 0.225730 4 H 0.218350 5 H 0.218350 6 H 0.225730 7 C -0.207061 8 C -0.419508 9 H 0.219624 10 H 0.209976 11 H 0.205563 12 C -0.207061 13 C -0.419508 14 H 0.219624 15 H 0.209976 16 H 0.205563 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008594 2 C -0.008594 7 C 0.012563 8 C -0.003969 12 C 0.012563 13 C -0.003969 APT charges: 1 1 C 0.079493 2 C 0.079493 3 H -0.017690 4 H -0.023795 5 H -0.023795 6 H -0.017690 7 C 0.028376 8 C -0.144693 9 H 0.010071 10 H 0.031536 11 H 0.036703 12 C 0.028376 13 C -0.144693 14 H 0.010071 15 H 0.031536 16 H 0.036703 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.038008 2 C 0.038008 7 C 0.038446 8 C -0.076455 12 C 0.038446 13 C -0.076455 Electronic spatial extent (au): = 894.9565 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2021 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9996 YY= -39.8971 ZZ= -37.1324 XY= 2.0148 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9899 YY= -0.8874 ZZ= 1.8773 XY= 2.0148 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0825 XYY= 0.0000 XXY= 0.0000 XXZ= -2.3111 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.3963 XYZ= -3.7355 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.8893 YYYY= -989.6788 ZZZZ= -120.6280 XXXY= -82.4533 XXXZ= 0.0000 YYYX= -33.8176 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -182.0416 XXZZ= -39.1379 YYZZ= -179.7619 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -28.4121 N-N= 2.132979005911D+02 E-N=-9.647766723218D+02 KE= 2.312831307711D+02 Symmetry A KE= 1.169401523765D+02 Symmetry B KE= 1.143429783947D+02 Exact polarizability: 39.782 12.494 74.530 0.000 0.000 58.014 Approx polarizability: 34.812 8.209 52.573 0.000 0.000 54.216 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 --- -4.7399 -2.0021 -1.8044 0.0012 0.0018 0.0022 Low frequencies --- 76.3404 98.2954 109.0135 Diagonal vibrational polarizability: 3.0926104 2.3601710 1.5892913 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -35.6034293 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 B Frequencies -- 76.3404 98.2954 109.0135 Red. masses -- 2.8383 2.0419 2.4964 Frc consts -- 0.0097 0.0116 0.0175 IR Inten -- 0.0141 0.0036 0.1356 Raman Activ -- 10.9106 6.8517 2.7150 Depolar (P) -- 0.7334 0.7499 0.7500 Depolar (U) -- 0.8462 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.14 -0.05 -0.03 0.11 0.09 -0.07 0.16 2 6 0.03 0.02 -0.14 0.05 0.03 0.11 0.09 -0.07 -0.16 3 1 -0.07 -0.09 -0.17 0.04 -0.02 0.17 0.27 -0.17 0.29 4 1 0.02 0.00 -0.17 -0.13 -0.13 0.17 -0.11 0.00 0.30 5 1 -0.02 0.00 -0.17 0.13 0.13 0.17 -0.11 0.00 -0.30 6 1 0.07 0.09 -0.17 -0.04 0.02 0.17 0.27 -0.17 -0.29 7 6 0.06 -0.01 -0.02 0.13 -0.02 -0.07 0.03 -0.03 -0.08 8 6 -0.03 0.18 0.15 -0.10 0.02 -0.05 -0.11 0.10 0.04 9 1 0.15 -0.19 -0.05 0.37 -0.09 -0.22 0.06 -0.10 -0.09 10 1 -0.01 0.16 0.27 -0.05 -0.01 -0.18 -0.18 0.15 0.12 11 1 -0.11 0.37 0.19 -0.34 0.08 0.11 -0.15 0.17 0.06 12 6 -0.06 0.01 -0.02 -0.13 0.02 -0.07 0.03 -0.03 0.08 13 6 0.03 -0.18 0.15 0.10 -0.02 -0.05 -0.11 0.10 -0.04 14 1 -0.15 0.19 -0.05 -0.37 0.09 -0.22 0.06 -0.10 0.09 15 1 0.01 -0.16 0.27 0.05 0.01 -0.18 -0.18 0.15 -0.12 16 1 0.11 -0.37 0.19 0.34 -0.08 0.11 -0.15 0.17 -0.06 4 5 6 B A A Frequencies -- 245.3680 376.9102 467.7689 Red. masses -- 1.8928 2.7018 1.9819 Frc consts -- 0.0671 0.2261 0.2555 IR Inten -- 0.3158 0.0648 0.0029 Raman Activ -- 2.9921 9.6028 5.3011 Depolar (P) -- 0.7500 0.4960 0.3642 Depolar (U) -- 0.8571 0.6631 0.5339 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.04 -0.02 -0.07 -0.08 0.06 0.09 0.03 0.08 2 6 0.13 -0.04 0.02 0.07 0.08 0.06 -0.09 -0.03 0.08 3 1 0.14 -0.06 -0.01 -0.03 -0.09 0.09 0.24 0.17 0.19 4 1 0.10 -0.13 0.01 -0.09 -0.16 0.08 -0.09 0.03 0.21 5 1 0.10 -0.13 -0.01 0.09 0.16 0.08 0.09 -0.03 0.21 6 1 0.14 -0.06 0.01 0.03 0.09 0.09 -0.24 -0.17 0.19 7 6 -0.06 0.08 0.08 0.02 0.19 -0.01 -0.09 -0.01 -0.10 8 6 -0.06 -0.03 -0.03 0.03 0.15 -0.06 0.07 0.08 -0.01 9 1 -0.27 0.31 0.19 -0.16 0.40 0.09 -0.01 -0.12 -0.14 10 1 -0.27 0.12 -0.02 -0.14 0.27 0.01 0.27 -0.08 0.16 11 1 0.14 -0.29 -0.13 0.23 -0.01 -0.17 0.08 0.37 -0.04 12 6 -0.06 0.08 -0.08 -0.02 -0.19 -0.01 0.09 0.01 -0.10 13 6 -0.06 -0.03 0.03 -0.03 -0.15 -0.06 -0.07 -0.08 -0.01 14 1 -0.27 0.31 -0.19 0.16 -0.40 0.09 0.01 0.12 -0.14 15 1 -0.27 0.12 0.02 0.14 -0.27 0.01 -0.27 0.08 0.16 16 1 0.14 -0.29 0.13 -0.23 0.01 -0.17 -0.08 -0.37 -0.04 7 8 9 B A B Frequencies -- 478.5325 688.5274 741.1334 Red. masses -- 1.8388 1.5075 1.4859 Frc consts -- 0.2481 0.4211 0.4809 IR Inten -- 1.4722 7.3858 28.3087 Raman Activ -- 0.2324 15.0068 7.1968 Depolar (P) -- 0.7500 0.5237 0.7500 Depolar (U) -- 0.8571 0.6874 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.04 -0.05 0.04 0.00 0.05 -0.04 -0.01 2 6 -0.01 0.09 -0.04 0.05 -0.04 0.00 0.05 -0.04 0.01 3 1 0.20 0.19 0.19 0.13 0.04 0.13 0.12 -0.10 0.04 4 1 -0.22 0.07 0.20 -0.21 -0.05 0.13 -0.03 -0.21 0.06 5 1 -0.22 0.07 -0.20 0.21 0.05 0.13 -0.03 -0.21 -0.06 6 1 0.20 0.19 -0.19 -0.13 -0.04 0.13 0.12 -0.10 -0.04 7 6 0.08 0.01 0.10 0.04 -0.11 -0.07 -0.10 0.07 0.04 8 6 -0.05 -0.09 0.00 -0.02 -0.02 0.03 0.02 0.01 -0.02 9 1 0.18 -0.03 0.04 -0.19 0.03 0.07 0.14 -0.06 -0.11 10 1 -0.03 -0.09 -0.27 -0.34 0.20 0.30 0.40 -0.27 -0.19 11 1 -0.25 -0.24 0.14 0.25 -0.11 -0.13 -0.20 0.22 0.10 12 6 0.08 0.01 -0.10 -0.04 0.11 -0.07 -0.10 0.07 -0.04 13 6 -0.05 -0.09 0.00 0.02 0.02 0.03 0.02 0.01 0.02 14 1 0.18 -0.03 -0.04 0.19 -0.03 0.07 0.14 -0.06 0.11 15 1 -0.03 -0.09 0.27 0.34 -0.20 0.30 0.40 -0.27 0.19 16 1 -0.25 -0.24 -0.14 -0.25 0.11 -0.13 -0.20 0.22 -0.10 10 11 12 A B A Frequencies -- 859.6771 971.6113 1032.3675 Red. masses -- 1.2353 3.2597 2.0688 Frc consts -- 0.5379 1.8131 1.2991 IR Inten -- 0.7598 0.3438 0.4135 Raman Activ -- 0.3416 0.5503 7.5910 Depolar (P) -- 0.0213 0.7500 0.2218 Depolar (U) -- 0.0416 0.8571 0.3631 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.08 0.14 0.20 0.03 0.14 0.10 0.01 2 6 -0.01 0.02 -0.08 0.14 0.20 -0.03 -0.14 -0.10 0.01 3 1 0.40 -0.19 0.20 0.05 0.12 -0.04 0.09 0.25 -0.02 4 1 -0.37 0.16 0.21 0.24 0.22 -0.04 0.15 0.15 0.00 5 1 0.37 -0.16 0.21 0.24 0.22 0.04 -0.15 -0.15 0.00 6 1 -0.40 0.19 0.20 0.05 0.12 0.04 -0.09 -0.25 -0.02 7 6 -0.01 0.03 0.04 -0.12 -0.10 -0.05 0.09 0.03 0.01 8 6 0.00 -0.01 0.01 -0.05 -0.11 0.04 0.06 0.06 -0.01 9 1 0.00 -0.06 0.04 -0.11 -0.11 -0.06 0.02 -0.10 0.07 10 1 0.04 -0.02 -0.15 0.11 -0.26 0.35 -0.25 0.32 -0.26 11 1 -0.07 -0.10 0.07 0.05 0.18 -0.05 -0.06 -0.27 0.10 12 6 0.01 -0.03 0.04 -0.12 -0.10 0.05 -0.09 -0.03 0.01 13 6 0.00 0.01 0.01 -0.05 -0.11 -0.04 -0.06 -0.06 -0.01 14 1 0.00 0.06 0.04 -0.11 -0.11 0.06 -0.02 0.10 0.07 15 1 -0.04 0.02 -0.15 0.11 -0.26 -0.35 0.25 -0.32 -0.26 16 1 0.07 0.10 0.07 0.05 0.18 0.05 0.06 0.27 0.10 13 14 15 A B B Frequencies -- 1063.5910 1069.3672 1112.4277 Red. masses -- 3.5415 1.2852 1.2389 Frc consts -- 2.3604 0.8659 0.9033 IR Inten -- 4.9957 7.3908 122.2824 Raman Activ -- 26.5805 0.1176 0.5319 Depolar (P) -- 0.4481 0.7500 0.7500 Depolar (U) -- 0.6188 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.27 -0.01 0.01 0.01 0.10 0.00 0.00 0.00 2 6 0.20 -0.27 -0.01 0.01 0.01 -0.10 0.00 0.00 0.00 3 1 -0.13 0.22 0.04 -0.26 -0.18 -0.10 -0.01 -0.02 0.00 4 1 -0.20 0.40 -0.01 0.28 0.10 -0.11 0.02 0.00 -0.01 5 1 0.20 -0.40 -0.01 0.28 0.10 0.11 0.02 0.00 0.01 6 1 0.13 -0.22 0.04 -0.26 -0.18 0.10 -0.01 -0.02 0.00 7 6 0.00 0.05 0.03 -0.02 0.01 0.00 -0.01 0.00 0.00 8 6 0.00 0.03 -0.01 0.02 0.02 0.04 0.08 -0.05 -0.04 9 1 0.10 0.14 -0.04 -0.13 -0.23 0.11 -0.18 0.09 0.10 10 1 0.22 -0.12 -0.10 0.04 0.03 -0.31 -0.24 0.18 0.12 11 1 0.00 0.09 -0.03 -0.12 -0.25 0.15 -0.44 0.28 0.26 12 6 0.00 -0.05 0.03 -0.02 0.01 0.00 -0.01 0.00 0.00 13 6 0.00 -0.03 -0.01 0.02 0.02 -0.04 0.08 -0.05 0.04 14 1 -0.10 -0.14 -0.04 -0.13 -0.23 -0.11 -0.18 0.09 -0.10 15 1 -0.22 0.12 -0.10 0.04 0.03 0.31 -0.24 0.18 -0.12 16 1 0.00 -0.09 -0.03 -0.12 -0.25 -0.15 -0.44 0.28 -0.26 16 17 18 A A B Frequencies -- 1112.7455 1160.4739 1167.1813 Red. masses -- 1.2407 1.1656 1.2167 Frc consts -- 0.9051 0.9249 0.9766 IR Inten -- 25.9286 1.1187 4.4642 Raman Activ -- 2.4563 6.0057 2.1137 Depolar (P) -- 0.7075 0.7462 0.7500 Depolar (U) -- 0.8287 0.8547 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 2 6 -0.02 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 3 1 0.01 0.00 0.00 0.01 -0.14 0.00 0.02 0.02 0.01 4 1 0.03 -0.03 -0.01 0.03 0.16 -0.01 -0.01 0.06 0.00 5 1 -0.03 0.03 -0.01 -0.03 -0.16 -0.01 -0.01 0.06 0.00 6 1 -0.01 0.00 0.00 -0.01 0.14 0.00 0.02 0.02 -0.01 7 6 0.01 -0.01 -0.01 -0.03 0.04 0.04 0.07 -0.04 -0.03 8 6 -0.07 0.06 0.04 0.02 -0.04 -0.03 -0.04 0.02 0.02 9 1 0.16 -0.14 -0.09 0.43 -0.12 -0.24 -0.40 0.33 0.23 10 1 0.22 -0.15 -0.15 -0.24 0.14 0.27 0.29 -0.22 -0.13 11 1 0.43 -0.32 -0.24 0.14 0.05 -0.12 -0.09 0.10 0.04 12 6 -0.01 0.01 -0.01 0.03 -0.04 0.04 0.07 -0.04 0.03 13 6 0.07 -0.06 0.04 -0.02 0.04 -0.03 -0.04 0.02 -0.02 14 1 -0.16 0.14 -0.09 -0.43 0.12 -0.24 -0.40 0.33 -0.23 15 1 -0.22 0.15 -0.15 0.24 -0.14 0.27 0.29 -0.22 0.13 16 1 -0.43 0.32 -0.24 -0.14 -0.05 -0.12 -0.09 0.10 -0.04 19 20 21 A B A Frequencies -- 1205.2061 1293.8252 1379.9755 Red. masses -- 1.4978 1.8854 1.3470 Frc consts -- 1.2818 1.8595 1.5113 IR Inten -- 0.3536 3.6058 0.4562 Raman Activ -- 8.8966 4.1834 3.9924 Depolar (P) -- 0.3596 0.7500 0.5750 Depolar (U) -- 0.5290 0.8571 0.7302 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.00 -0.03 -0.05 0.13 0.03 0.01 -0.06 2 6 -0.09 -0.02 0.00 -0.03 -0.05 -0.13 -0.03 -0.01 -0.06 3 1 0.06 -0.22 -0.02 -0.31 -0.01 -0.08 0.14 0.48 0.01 4 1 0.08 0.30 0.00 0.22 0.08 -0.08 -0.08 -0.39 0.03 5 1 -0.08 -0.30 0.00 0.22 0.08 0.08 0.08 0.39 0.03 6 1 -0.06 0.22 -0.02 -0.31 -0.01 0.08 -0.14 -0.48 0.01 7 6 0.10 -0.01 0.01 0.06 0.07 0.08 0.04 0.06 0.05 8 6 -0.06 -0.01 -0.02 -0.05 -0.06 -0.02 -0.03 -0.05 -0.01 9 1 -0.06 0.42 0.06 0.20 0.25 -0.04 0.10 0.07 0.01 10 1 0.13 -0.16 0.16 0.07 -0.16 0.28 0.04 -0.11 0.19 11 1 0.08 0.23 -0.12 0.06 0.25 -0.11 0.03 0.10 -0.05 12 6 -0.10 0.01 0.01 0.06 0.07 -0.08 -0.04 -0.06 0.05 13 6 0.06 0.01 -0.02 -0.05 -0.06 0.02 0.03 0.05 -0.01 14 1 0.06 -0.42 0.06 0.20 0.25 0.04 -0.10 -0.07 0.01 15 1 -0.13 0.16 0.16 0.07 -0.16 -0.28 -0.04 0.11 0.19 16 1 -0.08 -0.23 -0.12 0.06 0.25 0.11 -0.03 -0.10 -0.05 22 23 24 B B A Frequencies -- 1429.4501 1443.6390 1465.6828 Red. masses -- 1.2779 1.1026 1.2704 Frc consts -- 1.5385 1.3539 1.6079 IR Inten -- 0.1613 0.0112 0.2589 Raman Activ -- 4.3500 48.8556 23.1509 Depolar (P) -- 0.7500 0.7500 0.1797 Depolar (U) -- 0.8571 0.8571 0.3046 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.00 0.01 -0.01 0.04 0.01 0.00 -0.01 2 6 0.03 -0.09 0.00 0.01 -0.01 -0.04 -0.01 0.00 -0.01 3 1 0.01 0.41 -0.02 -0.08 0.53 -0.02 0.02 0.05 -0.01 4 1 -0.02 0.52 0.01 0.08 -0.35 0.00 -0.01 -0.03 0.00 5 1 -0.02 0.52 -0.01 0.08 -0.35 0.00 0.01 0.03 0.00 6 1 0.01 0.41 0.02 -0.08 0.53 0.02 -0.02 -0.05 -0.01 7 6 -0.05 0.00 -0.01 0.00 -0.02 0.01 -0.04 -0.01 -0.05 8 6 0.02 0.01 0.02 -0.01 0.02 -0.03 0.04 -0.01 0.08 9 1 0.07 0.12 -0.10 -0.10 -0.18 0.10 0.19 0.51 -0.29 10 1 0.01 0.02 -0.08 -0.02 0.04 -0.08 0.01 0.00 0.01 11 1 -0.04 -0.05 0.06 0.03 0.11 -0.07 -0.08 -0.26 0.18 12 6 -0.05 0.00 0.01 0.00 -0.02 -0.01 0.04 0.01 -0.05 13 6 0.02 0.01 -0.02 -0.01 0.02 0.03 -0.04 0.01 0.08 14 1 0.07 0.12 0.10 -0.10 -0.18 -0.10 -0.19 -0.51 -0.29 15 1 0.01 0.02 0.08 -0.02 0.04 0.08 -0.01 0.00 0.01 16 1 -0.04 -0.05 -0.06 0.03 0.11 0.07 0.08 0.26 0.18 25 26 27 B A A Frequencies -- 1473.8872 1497.8508 1613.6920 Red. masses -- 1.2563 1.3147 1.1779 Frc consts -- 1.6079 1.7378 1.8072 IR Inten -- 0.7537 2.2549 2.8295 Raman Activ -- 3.0370 11.7414 25.9037 Depolar (P) -- 0.7500 0.5593 0.3634 Depolar (U) -- 0.8571 0.7174 0.5331 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 -0.02 -0.11 0.00 0.01 -0.02 -0.01 2 6 -0.01 0.02 -0.03 0.02 0.11 0.00 -0.01 0.02 -0.01 3 1 -0.07 0.09 -0.01 -0.08 0.46 -0.04 -0.09 0.08 -0.08 4 1 0.04 -0.32 0.00 -0.07 0.50 0.02 -0.13 -0.05 0.09 5 1 0.04 -0.32 0.00 0.07 -0.50 0.02 0.13 0.05 0.09 6 1 -0.07 0.09 0.01 0.08 -0.46 -0.04 0.09 -0.08 -0.08 7 6 -0.03 -0.02 -0.06 0.01 0.00 -0.01 -0.02 -0.06 0.05 8 6 0.03 0.00 0.06 -0.01 0.00 0.00 0.01 -0.01 0.02 9 1 0.15 0.46 -0.25 -0.01 -0.03 0.01 0.09 0.17 -0.06 10 1 0.00 0.02 -0.01 0.00 -0.01 0.06 -0.14 0.15 -0.43 11 1 -0.06 -0.23 0.15 0.01 -0.05 0.00 0.17 0.36 -0.14 12 6 -0.03 -0.02 0.06 -0.01 0.00 -0.01 0.02 0.06 0.05 13 6 0.03 0.00 -0.06 0.01 0.00 0.00 -0.01 0.01 0.02 14 1 0.15 0.46 0.25 0.01 0.03 0.01 -0.09 -0.17 -0.06 15 1 0.00 0.02 0.01 0.00 0.01 0.06 0.14 -0.15 -0.43 16 1 -0.06 -0.23 -0.15 -0.01 0.05 0.00 -0.17 -0.36 -0.14 28 29 30 B A B Frequencies -- 1616.4495 1646.5512 1655.9332 Red. masses -- 1.1780 1.0883 1.0989 Frc consts -- 1.8136 1.7384 1.7754 IR Inten -- 0.0535 2.9679 11.4242 Raman Activ -- 12.7360 21.5342 0.8777 Depolar (P) -- 0.7500 0.7446 0.7500 Depolar (U) -- 0.8571 0.8536 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.05 -0.02 0.00 -0.06 -0.01 0.00 2 6 -0.01 0.02 -0.01 0.05 0.02 0.00 -0.06 -0.01 0.00 3 1 0.06 -0.11 0.05 0.39 0.07 0.29 0.39 0.05 0.30 4 1 0.09 0.04 -0.06 0.37 0.03 -0.30 0.38 0.01 -0.31 5 1 0.09 0.04 0.06 -0.37 -0.03 -0.30 0.38 0.01 0.31 6 1 0.06 -0.11 -0.05 -0.39 -0.07 0.29 0.39 0.05 -0.30 7 6 -0.02 -0.07 0.04 0.00 -0.02 0.01 0.00 0.01 -0.01 8 6 0.01 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.09 0.17 -0.06 0.01 0.05 -0.01 0.00 -0.02 0.00 10 1 -0.14 0.16 -0.44 -0.03 0.04 -0.11 0.02 -0.02 0.08 11 1 0.18 0.36 -0.14 0.04 0.09 -0.03 -0.03 -0.07 0.02 12 6 -0.02 -0.07 -0.04 0.00 0.02 0.01 0.00 0.01 0.01 13 6 0.01 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.09 0.17 0.06 -0.01 -0.05 -0.01 0.00 -0.02 0.00 15 1 -0.14 0.16 0.44 0.03 -0.04 -0.11 0.02 -0.02 -0.08 16 1 0.18 0.36 0.14 -0.04 -0.09 -0.03 -0.03 -0.07 -0.02 31 32 33 A B A Frequencies -- 1856.0108 1858.1749 3191.8292 Red. masses -- 3.9984 4.0672 1.0608 Frc consts -- 8.1153 8.2741 6.3673 IR Inten -- 6.4080 10.1666 9.2011 Raman Activ -- 46.1159 7.1641 130.0133 Depolar (P) -- 0.1043 0.7500 0.1050 Depolar (U) -- 0.1890 0.8571 0.1901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 -0.01 -0.03 -0.02 -0.04 0.00 -0.02 2 6 0.00 0.02 -0.02 -0.01 -0.03 0.02 0.04 0.00 -0.02 3 1 0.04 0.09 0.02 0.04 0.12 0.02 0.17 0.00 -0.27 4 1 -0.04 -0.11 0.01 -0.04 -0.08 0.01 0.37 0.01 0.51 5 1 0.04 0.11 0.01 -0.04 -0.08 -0.01 -0.37 -0.01 0.51 6 1 -0.04 -0.09 0.02 0.04 0.12 -0.02 -0.17 0.00 -0.27 7 6 -0.04 -0.20 0.18 0.04 0.20 -0.18 0.00 0.00 0.00 8 6 0.02 0.17 -0.18 -0.02 -0.17 0.18 0.00 0.00 0.00 9 1 0.17 0.23 0.02 -0.17 -0.23 -0.02 -0.02 0.00 -0.02 10 1 0.20 0.05 0.27 -0.19 -0.05 -0.27 0.00 0.00 0.00 11 1 -0.22 -0.30 -0.02 0.22 0.30 0.02 0.00 0.00 0.01 12 6 0.04 0.20 0.18 0.04 0.20 0.18 0.00 0.00 0.00 13 6 -0.02 -0.17 -0.18 -0.02 -0.17 -0.18 0.00 0.00 0.00 14 1 -0.17 -0.23 0.02 -0.17 -0.23 0.02 0.02 0.00 -0.02 15 1 -0.20 -0.05 0.27 -0.19 -0.05 0.27 0.00 0.00 0.00 16 1 0.22 0.30 -0.02 0.22 0.30 -0.02 0.00 0.00 0.01 34 35 36 B B A Frequencies -- 3194.1191 3238.3120 3258.4330 Red. masses -- 1.0684 1.0920 1.1003 Frc consts -- 6.4224 6.7470 6.8833 IR Inten -- 40.6325 6.9799 17.1743 Raman Activ -- 51.7590 74.4304 9.8724 Depolar (P) -- 0.7500 0.7500 0.2206 Depolar (U) -- 0.8571 0.8571 0.3614 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.03 -0.02 0.00 0.06 0.01 0.00 -0.06 2 6 0.04 0.00 -0.03 -0.02 0.00 -0.06 -0.01 0.00 -0.06 3 1 -0.09 0.00 0.16 0.39 0.00 -0.56 -0.36 0.01 0.51 4 1 -0.40 -0.01 -0.55 -0.11 -0.01 -0.13 0.19 0.00 0.23 5 1 -0.40 -0.01 0.55 -0.11 -0.01 0.13 -0.19 0.00 0.23 6 1 -0.09 0.00 -0.16 0.39 0.00 0.56 0.36 -0.01 0.51 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 -0.05 -0.01 -0.07 -0.08 -0.01 -0.12 10 1 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.02 0.00 11 1 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.02 0.00 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 -0.05 -0.01 0.07 0.08 0.01 -0.12 15 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 0.00 16 1 0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 0.00 -0.02 37 38 39 B A B Frequencies -- 3302.6300 3303.5569 3315.6594 Red. masses -- 1.0718 1.0715 1.0818 Frc consts -- 6.8880 6.8899 7.0068 IR Inten -- 7.1786 37.7489 11.7024 Raman Activ -- 13.0528 38.6905 50.4455 Depolar (P) -- 0.7500 0.6660 0.7500 Depolar (U) -- 0.8571 0.7995 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 1 0.04 0.00 -0.06 -0.07 0.00 0.09 0.01 0.00 -0.02 4 1 -0.01 0.00 -0.02 0.05 0.00 0.06 -0.01 0.00 -0.01 5 1 -0.01 0.00 0.02 -0.05 0.00 0.06 -0.01 0.00 0.01 6 1 0.04 0.00 0.06 0.07 0.00 0.09 0.01 0.00 0.02 7 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.04 -0.02 0.00 -0.03 8 6 0.00 0.02 -0.02 0.00 0.02 -0.02 0.01 -0.02 0.04 9 1 0.31 0.06 0.46 0.29 0.06 0.44 0.22 0.04 0.33 10 1 -0.20 -0.27 -0.03 -0.21 -0.27 -0.03 0.18 0.24 0.03 11 1 0.15 0.03 0.22 0.15 0.03 0.23 -0.27 -0.04 -0.41 12 6 -0.03 -0.01 0.04 0.02 0.01 -0.04 -0.02 0.00 0.03 13 6 0.00 0.02 0.02 0.00 -0.02 -0.02 0.01 -0.02 -0.04 14 1 0.31 0.06 -0.46 -0.29 -0.06 0.44 0.22 0.04 -0.33 15 1 -0.20 -0.27 0.03 0.21 0.27 -0.03 0.18 0.24 -0.03 16 1 0.15 0.03 -0.22 -0.15 -0.03 0.23 -0.27 -0.04 0.41 40 41 42 A B A Frequencies -- 3316.1542 3385.6970 3385.8895 Red. masses -- 1.0829 1.1140 1.1140 Frc consts -- 7.0166 7.5238 7.5243 IR Inten -- 0.4527 34.3330 10.6992 Raman Activ -- 207.1613 8.9184 139.8857 Depolar (P) -- 0.0639 0.7500 0.5725 Depolar (U) -- 0.1202 0.8571 0.7282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.02 0.00 -0.03 0.01 0.00 -0.01 -0.01 0.00 0.02 4 1 -0.03 0.00 -0.04 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.03 0.00 -0.04 0.00 0.00 0.00 -0.01 0.00 0.01 6 1 -0.02 0.00 -0.03 0.01 0.00 0.01 0.01 0.00 0.02 7 6 0.02 0.00 0.03 -0.01 0.00 -0.01 -0.01 0.00 -0.01 8 6 -0.01 0.02 -0.04 -0.05 -0.04 -0.03 -0.05 -0.04 -0.03 9 1 -0.23 -0.05 -0.34 0.06 0.01 0.10 0.06 0.01 0.10 10 1 -0.18 -0.23 -0.02 0.32 0.44 0.03 0.32 0.44 0.03 11 1 0.26 0.04 0.40 0.23 0.03 0.36 0.23 0.03 0.36 12 6 -0.02 0.00 0.03 -0.01 0.00 0.01 0.01 0.00 -0.01 13 6 0.01 -0.02 -0.04 -0.05 -0.04 0.03 0.05 0.04 -0.03 14 1 0.23 0.05 -0.34 0.06 0.01 -0.10 -0.06 -0.01 0.10 15 1 0.18 0.23 -0.02 0.32 0.44 -0.03 -0.32 -0.44 0.03 16 1 -0.26 -0.04 0.40 0.23 0.03 -0.36 -0.23 -0.03 0.36 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 -- 145.343011269.164131310.15844 X 0.17379 0.00000 0.98478 Y 0.98478 0.00000 -0.17379 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.59593 0.06824 0.06611 Rotational constants (GHZ): 12.41712 1.42199 1.37750 Zero-point vibrational energy 401705.6 (Joules/Mol) 96.00995 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 109.84 141.43 156.85 353.03 542.29 (Kelvin) 673.01 688.50 990.64 1066.32 1236.88 1397.93 1485.34 1530.27 1538.58 1600.53 1600.99 1669.66 1679.31 1734.02 1861.52 1985.47 2056.66 2077.07 2108.79 2120.59 2155.07 2321.74 2325.71 2369.02 2382.52 2670.38 2673.50 4592.32 4595.62 4659.20 4688.15 4751.74 4753.08 4770.49 4771.20 4871.26 4871.53 Zero-point correction= 0.153002 (Hartree/Particle) Thermal correction to Energy= 0.159958 Thermal correction to Enthalpy= 0.160902 Thermal correction to Gibbs Free Energy= 0.122301 Sum of electronic and zero-point Energies= -231.539601 Sum of electronic and thermal Energies= -231.532644 Sum of electronic and thermal Enthalpies= -231.531700 Sum of electronic and thermal Free Energies= -231.570301 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.375 23.383 81.243 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.605 Vibrational 98.598 17.421 16.509 Vibration 1 0.599 1.965 3.983 Vibration 2 0.604 1.950 3.488 Vibration 3 0.606 1.942 3.286 Vibration 4 0.660 1.770 1.764 Vibration 5 0.747 1.519 1.052 Vibration 6 0.825 1.322 0.744 Vibration 7 0.835 1.298 0.714 Q Log10(Q) Ln(Q) Total Bot 0.556676D-56 -56.254398 -129.530538 Total V=0 0.132222D+15 14.121304 32.515504 Vib (Bot) 0.216456D-68 -68.664629 -158.106152 Vib (Bot) 1 0.269920D+01 0.431235 0.992954 Vib (Bot) 2 0.208855D+01 0.319845 0.736470 Vib (Bot) 3 0.187917D+01 0.273965 0.630828 Vib (Bot) 4 0.797157D+00 -0.098456 -0.226704 Vib (Bot) 5 0.480738D+00 -0.318091 -0.732432 Vib (Bot) 6 0.361270D+00 -0.442168 -1.018129 Vib (Bot) 7 0.349939D+00 -0.456008 -1.049998 Vib (V=0) 0.514129D+02 1.711072 3.939889 Vib (V=0) 1 0.324512D+01 0.511230 1.177151 Vib (V=0) 2 0.264757D+01 0.422847 0.973641 Vib (V=0) 3 0.244455D+01 0.388198 0.893860 Vib (V=0) 4 0.144099D+01 0.158660 0.365329 Vib (V=0) 5 0.119362D+01 0.076866 0.176991 Vib (V=0) 6 0.111686D+01 0.047999 0.110521 Vib (V=0) 7 0.111029D+01 0.045437 0.104624 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.879902D+05 4.944434 11.384981 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070535 -0.000000045 -0.000031398 2 6 -0.000070535 -0.000000045 0.000031398 3 1 -0.000010348 -0.000006888 0.000003175 4 1 -0.000008436 -0.000001497 0.000002592 5 1 0.000008436 -0.000001497 -0.000002592 6 1 0.000010348 -0.000006888 -0.000003175 7 6 0.000028358 0.000003255 0.000008213 8 6 -0.000024351 0.000005976 -0.000005472 9 1 0.000000092 -0.000008833 0.000000992 10 1 0.000002857 0.000003772 -0.000001271 11 1 -0.000002124 0.000004261 0.000003215 12 6 -0.000028358 0.000003255 -0.000008213 13 6 0.000024351 0.000005976 0.000005472 14 1 -0.000000092 -0.000008833 -0.000000992 15 1 -0.000002857 0.000003772 0.000001271 16 1 0.000002124 0.000004261 -0.000003215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070535 RMS 0.000018123 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 --- 0.00059 0.00079 0.00115 0.00454 0.01388 Eigenvalues --- 0.01610 0.01669 0.03395 0.03534 0.04278 Eigenvalues --- 0.05704 0.05936 0.07270 0.07545 0.08203 Eigenvalues --- 0.08703 0.09927 0.10528 0.11983 0.13151 Eigenvalues --- 0.16523 0.16993 0.17481 0.20865 0.21218 Eigenvalues --- 0.24918 0.26311 0.29646 0.35196 0.47984 Eigenvalues --- 0.56125 0.62364 0.65683 0.75326 0.83869 Eigenvalues --- 0.85531 0.93170 0.93716 1.06723 1.07291 Eigenvalues --- 1.70287 1.70343 Angle between quadratic step and forces= 83.42 degrees. ClnCor: largest displacement from symmetrization is 2.22D-12 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.29D-16 for atom 8. TrRot= 0.000000 0.000006 0.000000 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.05477 0.00007 0.00000 -0.00001 -0.00001 1.05476 Y1 -0.58332 0.00000 0.00000 -0.00023 -0.00022 -0.58354 Z1 -1.01917 -0.00003 0.00000 -0.00021 -0.00021 -1.01938 X2 -1.05477 -0.00007 0.00000 0.00001 0.00001 -1.05476 Y2 -0.58332 0.00000 0.00000 -0.00023 -0.00022 -0.58354 Z2 1.01917 0.00003 0.00000 0.00021 0.00021 1.01938 X3 0.85383 -0.00001 0.00000 -0.00045 -0.00046 0.85337 Y3 1.08696 -0.00001 0.00000 -0.00032 -0.00032 1.08664 Z3 -2.18670 0.00000 0.00000 -0.00024 -0.00024 -2.18694 X4 0.80485 -0.00001 0.00000 -0.00024 -0.00024 0.80460 Y4 -2.22405 0.00000 0.00000 -0.00033 -0.00033 -2.22438 Z4 -2.22917 0.00000 0.00000 -0.00001 -0.00001 -2.22918 X5 -0.80485 0.00001 0.00000 0.00024 0.00024 -0.80460 Y5 -2.22405 0.00000 0.00000 -0.00033 -0.00033 -2.22438 Z5 2.22917 0.00000 0.00000 0.00001 0.00001 2.22918 X6 -0.85383 0.00001 0.00000 0.00045 0.00046 -0.85337 Y6 1.08696 -0.00001 0.00000 -0.00032 -0.00032 1.08664 Z6 2.18670 0.00000 0.00000 0.00024 0.00024 2.18694 X7 -3.64646 0.00003 0.00000 -0.00001 -0.00001 -3.64647 Y7 -0.65516 0.00000 0.00000 -0.00005 -0.00004 -0.65520 Z7 -0.16754 0.00001 0.00000 0.00041 0.00041 -0.16712 X8 -5.33164 -0.00002 0.00000 0.00027 0.00027 -5.33137 Y8 1.16661 0.00001 0.00000 0.00031 0.00032 1.16693 Z8 -0.00390 -0.00001 0.00000 -0.00030 -0.00029 -0.00419 X9 -4.07553 0.00000 0.00000 -0.00035 -0.00035 -4.07587 Y9 -2.33262 -0.00001 0.00000 -0.00039 -0.00039 -2.33301 Z9 -1.23730 0.00000 0.00000 0.00104 0.00105 -1.23625 X10 -7.14353 0.00000 0.00000 0.00031 0.00031 -7.14322 Y10 1.03337 0.00000 0.00000 0.00033 0.00034 1.03371 Z10 -0.90597 0.00000 0.00000 -0.00038 -0.00037 -0.90634 X11 -4.97054 0.00000 0.00000 0.00048 0.00048 -4.97006 Y11 2.86756 0.00000 0.00000 0.00063 0.00064 2.86820 Z11 1.04490 0.00000 0.00000 -0.00087 -0.00086 1.04404 X12 3.64646 -0.00003 0.00000 0.00001 0.00001 3.64647 Y12 -0.65516 0.00000 0.00000 -0.00005 -0.00004 -0.65520 Z12 0.16754 -0.00001 0.00000 -0.00041 -0.00041 0.16712 X13 5.33164 0.00002 0.00000 -0.00027 -0.00027 5.33137 Y13 1.16661 0.00001 0.00000 0.00031 0.00032 1.16693 Z13 0.00390 0.00001 0.00000 0.00030 0.00029 0.00419 X14 4.07553 0.00000 0.00000 0.00035 0.00035 4.07587 Y14 -2.33262 -0.00001 0.00000 -0.00039 -0.00039 -2.33301 Z14 1.23730 0.00000 0.00000 -0.00104 -0.00105 1.23625 X15 7.14353 0.00000 0.00000 -0.00031 -0.00031 7.14322 Y15 1.03337 0.00000 0.00000 0.00033 0.00034 1.03371 Z15 0.90597 0.00000 0.00000 0.00038 0.00037 0.90634 X16 4.97054 0.00000 0.00000 -0.00048 -0.00048 4.97006 Y16 2.86756 0.00000 0.00000 0.00063 0.00064 2.86820 Z16 -1.04490 0.00000 0.00000 0.00087 0.00086 -1.04404 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001049 0.001800 YES RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-2.072316D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP82|Freq|RHF|3-21G|C6H10|SB4510|02-Dec-20 13|0||# freq hf/3-21g geom=connectivity||Antiperiplanar conformer 1 (H F optimized) - frequency calculation||0,1|C,0.558159,-0.30868,-0.53932 2|C,-0.558159,-0.30868,0.539322|H,0.451828,0.575194,-1.157152|H,0.4259 07,-1.176917,-1.179627|H,-0.425907,-1.176917,1.179627|H,-0.451828,0.57 5194,1.157152|C,-1.929622,-0.346696,-0.088656|C,-2.821381,0.617345,-0. 002066|H,-2.156676,-1.234369,-0.65475|H,-3.780194,0.546835,-0.47942|H, -2.630297,1.517448,0.552937|C,1.929622,-0.346696,0.088656|C,2.821381,0 .617345,0.002066|H,2.156676,-1.234369,0.65475|H,3.780194,0.546835,0.47 942|H,2.630297,1.517448,-0.552937||Version=EM64W-G09RevD.01|State=1-A| HF=-231.6926024|RMSD=5.897e-009|RMSF=1.812e-005|ZeroPoint=0.1530016|Th ermal=0.1599579|Dipole=0.,-0.0795188,0.|DipoleDeriv=0.007175,0.0232594 ,-0.0088489,-0.0138903,0.1143308,0.0481864,-0.0459895,0.1236539,0.1169 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GORDON Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 12:30:30 2013.