Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5960. 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. 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 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=\\ic.ac.uk\homes\lx1311\Desktop\Phy Com Lab\Chair and Boat TS\lx-chair-ts-h f31g.chk Default route: MaxDisk=10GB ---------------------------------- # freq rhf/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=1,16=1,25=1,30=1,71=2,116=1,140=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; --- opt --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.12836 -2.19126 -0.98598 C 0.51031 -1.44584 -0.10996 H 1.57044 -1.28889 -0.21502 H 0.37807 -2.65523 -1.81072 H -1.18621 -2.36719 -0.91698 C -0.12836 -0.76471 1.07457 H 0.2804 -1.18102 1.99167 H -1.19675 -0.95351 1.07921 C 0.12836 0.76471 1.07457 C -0.51031 1.44584 -0.10996 H -1.57044 1.28889 -0.21502 H -0.2804 1.18102 1.99167 H 1.19675 0.95351 1.07921 C 0.12836 2.19126 -0.98598 H -0.37807 2.65523 -1.81072 H 1.18621 2.36719 -0.91698 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 -0.128362 -2.191260 -0.985977 2 6 0 0.510307 -1.445840 -0.109956 3 1 0 1.570442 -1.288887 -0.215015 4 1 0 0.378068 -2.655231 -1.810717 5 1 0 -1.186207 -2.367191 -0.916982 6 6 0 -0.128362 -0.764712 1.074571 7 1 0 0.280402 -1.181023 1.991672 8 1 0 -1.196746 -0.953508 1.079211 9 6 0 0.128362 0.764712 1.074571 10 6 0 -0.510307 1.445840 -0.109956 11 1 0 -1.570442 1.288887 -0.215015 12 1 0 -0.280402 1.181023 1.991672 13 1 0 1.196746 0.953508 1.079211 14 6 0 0.128362 2.191260 -0.985977 15 1 0 -0.378068 2.655231 -1.810717 16 1 0 1.186207 2.367191 -0.916982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315660 0.000000 3 H 2.072340 1.076828 0.000000 4 H 1.073283 2.091101 2.415557 0.000000 5 H 1.074592 2.092448 3.042139 1.824469 0.000000 6 C 2.506172 1.508290 2.196298 3.486462 2.766452 7 H 3.170814 2.130686 2.558379 4.079337 3.466728 8 H 2.634099 2.137882 3.073244 3.705075 2.446098 9 C 3.612414 2.536834 2.821329 4.481434 3.937409 10 C 3.760557 3.066507 3.437919 4.527757 3.955672 11 H 3.845179 3.437919 4.063259 4.679639 3.742633 12 H 4.501311 3.455788 3.794146 5.441378 4.676598 13 H 3.988794 2.764451 2.615914 4.695201 4.548658 14 C 4.390033 3.760557 3.845179 4.922502 4.744716 15 H 4.922502 4.527757 4.679639 5.364024 5.164937 16 H 4.744716 3.955672 3.742633 5.164937 5.295538 6 7 8 9 10 6 C 0.000000 7 H 1.086958 0.000000 8 H 1.084947 1.751089 0.000000 9 C 1.550821 2.156403 2.169842 0.000000 10 C 2.536834 3.455788 2.764451 1.508290 0.000000 11 H 2.821329 3.794146 2.615914 2.196298 1.076828 12 H 2.156403 2.427707 2.495695 1.086958 2.130686 13 H 2.169842 2.495695 3.060313 1.084947 2.137882 14 C 3.612414 4.501311 3.988794 2.506172 1.315660 15 H 4.481434 5.441378 4.695201 3.486462 2.091101 16 H 3.937409 4.676598 4.548658 2.766452 2.092448 11 12 13 14 15 11 H 0.000000 12 H 2.558379 0.000000 13 H 3.073244 1.751089 0.000000 14 C 2.072340 3.170814 2.634099 0.000000 15 H 2.415557 4.079337 3.705075 1.073283 0.000000 16 H 3.042139 3.466728 2.446098 1.074592 1.824469 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 0.128362 2.191260 -0.985977 2 6 0 -0.510307 1.445840 -0.109956 3 1 0 -1.570442 1.288887 -0.215015 4 1 0 -0.378068 2.655231 -1.810717 5 1 0 1.186207 2.367191 -0.916982 6 6 0 0.128362 0.764712 1.074571 7 1 0 -0.280402 1.181023 1.991672 8 1 0 1.196746 0.953508 1.079211 9 6 0 -0.128362 -0.764712 1.074571 10 6 0 0.510307 -1.445840 -0.109956 11 1 0 1.570442 -1.288887 -0.215015 12 1 0 0.280402 -1.181023 1.991672 13 1 0 -1.196746 -0.953508 1.079211 14 6 0 -0.128362 -2.191260 -0.985977 15 1 0 0.378068 -2.655231 -1.810717 16 1 0 -1.186207 -2.367191 -0.916982 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446579 2.1866104 1.7839109 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 218.7382959928 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= 6.21D-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 (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. 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) = -231.691667021 A.U. after 11 cycles NFock= 11 Conv=0.45D-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= 1.61D+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= 5.82D-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. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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= 1.75D+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= 4.08D-02 3.48D-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= 9.62D-04 6.54D-03. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 1.54D-05 8.41D-04. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 1.48D-07 7.94D-05. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 9.80D-10 4.77D-06. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 8.13D-12 3.95D-07. 18 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 4.89D-14 3.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.39D-16 Solved reduced A of dimension 162 with 27 vectors. Isotropic polarizability for W= 0.000000 56.07 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) (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 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01702 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 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 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187656 0.549010 -0.040205 0.396374 0.399978 -0.078349 2 C 0.549010 5.266748 0.398152 -0.051146 -0.055068 0.267077 3 H -0.040205 0.398152 0.461019 -0.002165 0.002328 -0.041260 4 H 0.396374 -0.051146 -0.002165 0.467188 -0.021818 0.002631 5 H 0.399978 -0.055068 0.002328 -0.021818 0.472004 -0.001964 6 C -0.078349 0.267077 -0.041260 0.002631 -0.001964 5.458654 7 H 0.000533 -0.048813 -0.000154 -0.000064 0.000080 0.387702 8 H 0.001954 -0.050528 0.002267 0.000056 0.002358 0.391223 9 C 0.000848 -0.090307 -0.000404 -0.000071 0.000001 0.248416 10 C 0.000696 0.001762 0.000186 0.000006 0.000027 -0.090307 11 H 0.000060 0.000186 0.000019 0.000001 0.000028 -0.000404 12 H -0.000049 0.003923 -0.000024 0.000001 0.000000 -0.045026 13 H 0.000080 -0.001258 0.001946 0.000001 0.000004 -0.041200 14 C -0.000064 0.000696 0.000060 0.000004 0.000000 0.000848 15 H 0.000004 0.000006 0.000001 0.000000 0.000000 -0.000071 16 H 0.000000 0.000027 0.000028 0.000000 0.000000 0.000001 7 8 9 10 11 12 1 C 0.000533 0.001954 0.000848 0.000696 0.000060 -0.000049 2 C -0.048813 -0.050528 -0.090307 0.001762 0.000186 0.003923 3 H -0.000154 0.002267 -0.000404 0.000186 0.000019 -0.000024 4 H -0.000064 0.000056 -0.000071 0.000006 0.000001 0.000001 5 H 0.000080 0.002358 0.000001 0.000027 0.000028 0.000000 6 C 0.387702 0.391223 0.248416 -0.090307 -0.000404 -0.045026 7 H 0.503809 -0.023223 -0.045026 0.003923 -0.000024 -0.001409 8 H -0.023223 0.501006 -0.041200 -0.001258 0.001946 -0.001294 9 C -0.045026 -0.041200 5.458654 0.267077 -0.041260 0.387702 10 C 0.003923 -0.001258 0.267077 5.266748 0.398152 -0.048813 11 H -0.000024 0.001946 -0.041260 0.398152 0.461019 -0.000154 12 H -0.001409 -0.001294 0.387702 -0.048813 -0.000154 0.503809 13 H -0.001294 0.002908 0.391223 -0.050528 0.002267 -0.023223 14 C -0.000049 0.000080 -0.078349 0.549010 -0.040205 0.000533 15 H 0.000001 0.000001 0.002631 -0.051146 -0.002165 -0.000064 16 H 0.000000 0.000004 -0.001964 -0.055068 0.002328 0.000080 13 14 15 16 1 C 0.000080 -0.000064 0.000004 0.000000 2 C -0.001258 0.000696 0.000006 0.000027 3 H 0.001946 0.000060 0.000001 0.000028 4 H 0.000001 0.000004 0.000000 0.000000 5 H 0.000004 0.000000 0.000000 0.000000 6 C -0.041200 0.000848 -0.000071 0.000001 7 H -0.001294 -0.000049 0.000001 0.000000 8 H 0.002908 0.000080 0.000001 0.000004 9 C 0.391223 -0.078349 0.002631 -0.001964 10 C -0.050528 0.549010 -0.051146 -0.055068 11 H 0.002267 -0.040205 -0.002165 0.002328 12 H -0.023223 0.000533 -0.000064 0.000080 13 H 0.501006 0.001954 0.000056 0.002358 14 C 0.001954 5.187656 0.396374 0.399978 15 H 0.000056 0.396374 0.467188 -0.021818 16 H 0.002358 0.399978 -0.021818 0.472004 Mulliken charges: 1 1 C -0.418525 2 C -0.190465 3 H 0.218208 4 H 0.209003 5 H 0.202042 6 C -0.457970 7 H 0.224008 8 H 0.213698 9 C -0.457970 10 C -0.190465 11 H 0.218208 12 H 0.224008 13 H 0.213698 14 C -0.418525 15 H 0.209003 16 H 0.202042 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007480 2 C 0.027743 6 C -0.020263 9 C -0.020263 10 C 0.027743 14 C -0.007480 APT charges: 1 1 C -0.133329 2 C 0.012785 3 H 0.013574 4 H 0.032792 5 H 0.035500 6 C 0.101869 7 H -0.042521 8 H -0.020669 9 C 0.101869 10 C 0.012785 11 H 0.013574 12 H -0.042521 13 H -0.020669 14 C -0.133329 15 H 0.032792 16 H 0.035500 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.065038 2 C 0.026359 6 C 0.038679 9 C 0.038679 10 C 0.026359 14 C -0.065038 Electronic spatial extent (au): = 735.8180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4079 YY= -41.6939 ZZ= -38.3910 XY= 0.7724 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4230 YY= -2.8630 ZZ= 0.4399 XY= 0.7724 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8912 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1939 XYZ= 0.5207 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7678 YYYY= -710.6060 ZZZZ= -250.2974 XXXY= 11.0234 XXXZ= 0.0000 YYYX= 18.4560 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3869 XXZZ= -59.5114 YYZZ= -136.8242 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.6525 N-N= 2.187382959928D+02 E-N=-9.757276722584D+02 KE= 2.312793213515D+02 Symmetry A KE= 1.166988412880D+02 Symmetry B KE= 1.145804800635D+02 Exact polarizability: 53.213 9.324 55.278 0.000 0.000 59.713 Approx polarizability: 49.803 8.864 40.919 0.000 0.000 50.329 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 --- -1.3111 -0.8806 -0.0118 0.0020 0.0032 1.3943 Low frequencies --- 63.6552 98.2274 113.3913 Diagonal vibrational polarizability: 0.7516323 4.0105494 2.1095753 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -89.2425579 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 -- 63.6552 98.2274 113.3913 Red. masses -- 2.4697 2.2027 2.1780 Frc consts -- 0.0059 0.0125 0.0165 IR Inten -- 0.0309 0.0255 0.0133 Raman Activ -- 17.1683 6.2217 4.3551 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 0.03 0.21 0.11 -0.05 0.13 0.03 0.08 -0.11 0.00 2 6 0.03 -0.01 -0.08 0.03 -0.12 -0.12 0.01 -0.13 -0.07 3 1 0.08 -0.20 -0.26 0.08 -0.37 -0.27 0.05 -0.27 -0.25 4 1 0.07 0.21 0.08 -0.07 0.07 0.01 0.17 -0.23 -0.13 5 1 -0.02 0.41 0.29 -0.11 0.39 0.18 0.04 0.03 0.18 6 6 -0.02 0.00 -0.04 0.03 -0.02 -0.07 -0.10 0.02 0.07 7 1 -0.09 -0.01 -0.06 0.02 0.05 -0.10 -0.29 -0.01 -0.01 8 1 -0.03 0.04 0.03 0.03 -0.01 -0.08 -0.12 0.15 0.22 9 6 0.02 0.00 -0.04 0.03 -0.02 0.07 0.10 -0.02 0.07 10 6 -0.03 0.01 -0.08 0.03 -0.12 0.12 -0.01 0.13 -0.07 11 1 -0.08 0.20 -0.26 0.08 -0.37 0.27 -0.05 0.27 -0.25 12 1 0.09 0.01 -0.06 0.02 0.05 0.10 0.29 0.01 -0.01 13 1 0.03 -0.04 0.03 0.03 -0.01 0.08 0.12 -0.15 0.22 14 6 -0.03 -0.21 0.11 -0.05 0.13 -0.03 -0.08 0.11 0.00 15 1 -0.07 -0.21 0.08 -0.07 0.07 -0.01 -0.17 0.23 -0.13 16 1 0.02 -0.41 0.29 -0.11 0.39 -0.18 -0.04 -0.03 0.18 4 5 6 A B A Frequencies -- 289.7652 386.6371 465.5272 Red. masses -- 2.1465 1.7107 2.1416 Frc consts -- 0.1062 0.1507 0.2735 IR Inten -- 0.0334 2.8053 0.4526 Raman Activ -- 3.3588 2.1894 5.1086 Depolar (P) -- 0.7405 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 -0.06 -0.02 -0.02 -0.04 -0.03 -0.02 0.03 -0.07 0.11 2 6 0.10 -0.13 0.00 0.06 -0.03 0.06 -0.11 -0.08 -0.01 3 1 0.14 -0.36 -0.03 0.11 -0.27 -0.04 -0.11 -0.07 -0.03 4 1 -0.18 -0.18 -0.04 -0.11 -0.30 -0.13 0.23 0.05 0.07 5 1 -0.10 0.25 -0.03 -0.09 0.24 0.02 0.04 -0.20 0.31 6 6 0.14 -0.03 0.03 0.01 0.07 0.13 0.03 -0.04 -0.10 7 1 0.27 0.11 0.03 -0.22 -0.07 0.09 0.28 0.02 -0.02 8 1 0.17 -0.20 -0.08 -0.01 0.17 0.33 0.05 -0.10 -0.37 9 6 -0.14 0.03 0.03 0.01 0.07 -0.13 -0.03 0.04 -0.10 10 6 -0.10 0.13 0.00 0.06 -0.03 -0.06 0.11 0.08 -0.01 11 1 -0.14 0.36 -0.03 0.11 -0.27 0.04 0.11 0.07 -0.03 12 1 -0.27 -0.11 0.03 -0.22 -0.07 -0.09 -0.28 -0.02 -0.02 13 1 -0.17 0.20 -0.08 -0.01 0.17 -0.33 -0.05 0.10 -0.37 14 6 0.06 0.02 -0.02 -0.04 -0.03 0.02 -0.03 0.07 0.11 15 1 0.18 0.18 -0.04 -0.11 -0.30 0.13 -0.23 -0.05 0.07 16 1 0.10 -0.25 -0.03 -0.09 0.24 -0.02 -0.04 0.20 0.31 7 8 9 B A B Frequencies -- 483.6836 683.0910 729.2820 Red. masses -- 2.0143 1.4803 1.4004 Frc consts -- 0.2777 0.4070 0.4388 IR Inten -- 0.2445 8.0810 17.3759 Raman Activ -- 5.1382 22.6644 0.3656 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 0.03 -0.08 0.10 0.01 0.00 -0.03 0.01 0.02 -0.04 2 6 -0.11 -0.03 0.02 -0.05 0.12 0.04 0.00 0.09 0.03 3 1 -0.07 -0.19 -0.09 0.01 -0.14 -0.16 0.04 -0.08 -0.16 4 1 0.26 -0.17 -0.09 0.15 -0.37 -0.33 0.04 -0.32 -0.25 5 1 0.01 -0.05 0.39 -0.04 0.24 0.21 -0.03 0.26 0.06 6 6 0.04 0.12 -0.01 0.01 0.05 0.02 -0.03 -0.07 0.01 7 1 0.21 0.12 0.06 0.18 -0.01 0.12 0.26 -0.05 0.13 8 1 0.04 0.14 -0.24 0.02 0.00 -0.13 0.01 -0.28 -0.21 9 6 0.04 0.12 0.01 -0.01 -0.05 0.02 -0.03 -0.07 -0.01 10 6 -0.11 -0.03 -0.02 0.05 -0.12 0.04 0.00 0.09 -0.03 11 1 -0.07 -0.19 0.09 -0.01 0.14 -0.16 0.04 -0.08 0.16 12 1 0.21 0.12 -0.06 -0.18 0.01 0.12 0.26 -0.05 -0.13 13 1 0.04 0.14 0.24 -0.02 0.00 -0.13 0.01 -0.28 0.21 14 6 0.03 -0.08 -0.10 -0.01 0.00 -0.03 0.01 0.02 0.04 15 1 0.26 -0.17 0.09 -0.15 0.37 -0.33 0.04 -0.32 0.25 16 1 0.01 -0.05 -0.39 0.04 -0.24 0.21 -0.03 0.26 -0.06 10 11 12 A B A Frequencies -- 878.1900 928.9992 1050.9523 Red. masses -- 2.3745 1.9775 1.3515 Frc consts -- 1.0789 1.0055 0.8795 IR Inten -- 0.1831 0.4113 2.9396 Raman Activ -- 15.7784 2.9062 2.2343 Depolar (P) -- 0.2007 0.7500 0.2654 Depolar (U) -- 0.3344 0.8571 0.4195 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.06 -0.02 0.04 -0.06 0.05 -0.01 0.02 2 6 -0.07 -0.02 -0.12 -0.10 0.06 -0.06 0.01 -0.01 0.00 3 1 -0.09 0.09 -0.05 -0.09 -0.02 -0.02 0.01 0.15 -0.24 4 1 0.14 0.34 0.02 0.29 0.09 -0.22 -0.26 -0.11 0.15 5 1 0.03 -0.17 0.02 -0.01 -0.11 0.21 0.03 0.19 -0.27 6 6 0.03 0.09 0.17 0.11 -0.08 0.05 -0.10 -0.04 0.03 7 1 0.26 0.39 0.13 -0.17 -0.33 0.04 0.22 0.05 0.12 8 1 0.05 -0.02 -0.12 0.06 0.22 0.24 -0.09 -0.06 -0.33 9 6 -0.03 -0.09 0.17 0.11 -0.08 -0.05 0.10 0.04 0.03 10 6 0.07 0.02 -0.12 -0.10 0.06 0.06 -0.01 0.01 0.00 11 1 0.09 -0.09 -0.05 -0.09 -0.02 0.02 -0.01 -0.15 -0.24 12 1 -0.26 -0.39 0.13 -0.17 -0.33 -0.04 -0.22 -0.05 0.12 13 1 -0.05 0.02 -0.12 0.06 0.22 -0.24 0.09 0.06 -0.33 14 6 0.00 -0.04 -0.06 -0.02 0.04 0.06 -0.05 0.01 0.02 15 1 -0.14 -0.34 0.02 0.29 0.09 0.22 0.26 0.11 0.15 16 1 -0.03 0.17 0.02 -0.01 -0.11 -0.21 -0.03 -0.19 -0.27 13 14 15 B A B Frequencies -- 1072.4999 1077.2841 1108.3351 Red. masses -- 1.8485 3.0836 1.2250 Frc consts -- 1.2528 2.1085 0.8866 IR Inten -- 13.2249 0.5964 100.8378 Raman Activ -- 1.3666 13.0275 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 0.00 0.01 0.06 0.02 -0.05 0.06 0.01 -0.08 -0.05 2 6 0.02 0.04 0.06 0.05 -0.03 0.04 0.00 0.01 0.01 3 1 0.01 0.05 0.09 0.05 0.03 0.09 -0.04 0.21 0.17 4 1 -0.01 -0.42 -0.17 -0.20 -0.06 0.19 -0.04 0.19 0.14 5 1 0.00 0.03 -0.02 0.00 0.10 -0.06 -0.10 0.48 0.34 6 6 0.02 -0.03 -0.17 0.01 0.27 -0.09 0.00 -0.01 -0.03 7 1 -0.30 -0.03 -0.30 -0.03 0.35 -0.14 -0.06 -0.01 -0.05 8 1 -0.03 0.22 0.12 0.00 0.37 -0.17 0.00 0.02 0.02 9 6 0.02 -0.03 0.17 -0.01 -0.27 -0.09 0.00 -0.01 0.03 10 6 0.02 0.04 -0.06 -0.05 0.03 0.04 0.00 0.01 -0.01 11 1 0.01 0.05 -0.09 -0.05 -0.03 0.09 -0.04 0.21 -0.17 12 1 -0.30 -0.03 0.30 0.03 -0.35 -0.14 -0.06 -0.01 0.05 13 1 -0.03 0.22 -0.12 0.00 -0.37 -0.17 0.00 0.02 -0.02 14 6 0.00 0.01 -0.06 -0.02 0.05 0.06 0.01 -0.08 0.05 15 1 -0.01 -0.42 0.17 0.20 0.06 0.19 -0.04 0.19 -0.14 16 1 0.00 0.03 0.02 0.00 -0.10 -0.06 -0.10 0.48 -0.34 16 17 18 A B A Frequencies -- 1110.6946 1158.9406 1163.0737 Red. masses -- 1.2526 1.2154 1.1877 Frc consts -- 0.9105 0.9618 0.9466 IR Inten -- 43.0676 0.9482 0.6509 Raman Activ -- 2.8439 0.2464 8.5832 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 0.02 -0.08 -0.06 -0.05 0.04 -0.01 -0.01 0.04 0.03 2 6 0.00 0.01 0.00 0.04 -0.05 -0.02 0.01 -0.06 -0.04 3 1 -0.04 0.16 0.12 -0.02 0.14 0.40 -0.10 0.45 0.31 4 1 -0.04 0.28 0.18 0.24 -0.09 -0.25 0.06 -0.32 -0.21 5 1 -0.10 0.46 0.33 -0.03 -0.11 0.23 -0.03 0.13 0.08 6 6 0.00 -0.01 0.00 -0.02 0.02 0.02 -0.01 -0.01 0.01 7 1 -0.01 -0.04 0.01 0.01 0.17 -0.04 -0.02 0.07 -0.04 8 1 0.00 -0.03 0.01 0.04 -0.28 0.08 0.00 -0.04 -0.02 9 6 0.00 0.01 0.00 -0.02 0.02 -0.02 0.01 0.01 0.01 10 6 0.00 -0.01 0.00 0.04 -0.05 0.02 -0.01 0.06 -0.04 11 1 0.04 -0.16 0.12 -0.02 0.14 -0.40 0.10 -0.45 0.31 12 1 0.01 0.04 0.01 0.01 0.17 0.04 0.02 -0.07 -0.04 13 1 0.00 0.03 0.01 0.04 -0.28 -0.08 0.00 0.04 -0.02 14 6 -0.02 0.08 -0.06 -0.05 0.04 0.01 0.01 -0.04 0.03 15 1 0.04 -0.28 0.18 0.24 -0.09 0.25 -0.06 0.32 -0.21 16 1 0.10 -0.46 0.33 -0.03 -0.11 -0.23 0.03 -0.13 0.08 19 20 21 B A A Frequencies -- 1181.0188 1306.2950 1376.2682 Red. masses -- 1.3552 1.9528 1.1610 Frc consts -- 1.1137 1.9633 1.2956 IR Inten -- 6.9656 0.0132 0.5826 Raman Activ -- 1.6331 1.7000 21.3712 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 0.03 0.03 0.04 -0.05 0.03 -0.05 0.00 -0.02 0.01 2 6 -0.03 -0.06 -0.07 0.11 -0.02 0.06 -0.01 0.05 0.02 3 1 -0.12 0.49 0.03 0.12 -0.18 0.27 0.01 -0.04 -0.05 4 1 -0.11 -0.30 -0.06 0.25 0.17 -0.15 -0.03 -0.05 0.00 5 1 0.01 0.18 -0.15 -0.03 -0.18 0.23 -0.01 0.02 0.04 6 6 0.01 0.00 0.05 -0.14 0.01 -0.01 -0.01 -0.06 0.00 7 1 0.06 -0.11 0.11 0.14 0.10 0.06 -0.12 0.58 -0.34 8 1 -0.01 0.17 -0.11 -0.12 -0.07 -0.30 0.00 -0.12 0.06 9 6 0.01 0.00 -0.05 0.14 -0.01 -0.01 0.01 0.06 0.00 10 6 -0.03 -0.06 0.07 -0.11 0.02 0.06 0.01 -0.05 0.02 11 1 -0.12 0.49 -0.03 -0.12 0.18 0.27 -0.01 0.04 -0.05 12 1 0.06 -0.11 -0.11 -0.14 -0.10 0.06 0.12 -0.58 -0.34 13 1 -0.01 0.17 0.11 0.12 0.07 -0.30 0.00 0.12 0.06 14 6 0.03 0.03 -0.04 0.05 -0.03 -0.05 0.00 0.02 0.01 15 1 -0.11 -0.30 0.06 -0.25 -0.17 -0.15 0.03 0.05 0.00 16 1 0.01 0.18 0.15 0.03 0.18 0.23 0.01 -0.02 0.04 22 23 24 B A B Frequencies -- 1386.9969 1464.0535 1465.1946 Red. masses -- 1.3262 1.2617 1.2490 Frc consts -- 1.5032 1.5934 1.5798 IR Inten -- 0.6769 0.0428 1.3034 Raman Activ -- 11.2493 21.4598 25.8971 Depolar (P) -- 0.7500 0.3113 0.7500 Depolar (U) -- 0.8571 0.4748 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 0.08 0.03 -0.02 0.08 0.03 -0.01 2 6 0.07 -0.03 0.04 -0.06 -0.01 0.00 -0.06 -0.01 -0.01 3 1 0.07 -0.01 0.09 -0.06 -0.34 0.47 -0.06 -0.35 0.49 4 1 0.16 0.11 -0.10 0.03 0.01 -0.01 0.01 0.00 0.01 5 1 -0.01 -0.07 0.09 0.07 0.20 -0.25 0.07 0.18 -0.24 6 6 -0.06 -0.02 -0.01 0.00 -0.03 0.01 -0.02 0.01 -0.01 7 1 0.07 -0.20 0.13 0.00 0.04 -0.02 -0.01 -0.13 0.06 8 1 -0.14 0.45 -0.36 -0.04 0.19 -0.08 -0.02 -0.01 -0.05 9 6 -0.06 -0.02 0.01 0.00 0.03 0.01 -0.02 0.01 0.01 10 6 0.07 -0.03 -0.04 0.06 0.01 0.00 -0.06 -0.01 0.01 11 1 0.07 -0.01 -0.09 0.06 0.34 0.47 -0.06 -0.35 -0.49 12 1 0.07 -0.20 -0.13 0.00 -0.04 -0.02 -0.01 -0.13 -0.06 13 1 -0.14 0.45 0.36 0.04 -0.19 -0.08 -0.02 -0.01 0.05 14 6 -0.03 0.02 0.04 -0.08 -0.03 -0.02 0.08 0.03 0.01 15 1 0.16 0.11 0.10 -0.03 -0.01 -0.01 0.01 0.00 -0.01 16 1 -0.01 -0.07 -0.09 -0.07 -0.20 -0.25 0.07 0.18 0.24 25 26 27 A B A Frequencies -- 1484.1486 1511.4936 1614.3915 Red. masses -- 1.2420 1.3230 1.1717 Frc consts -- 1.6119 1.7808 1.7993 IR Inten -- 1.0463 1.4531 2.2880 Raman Activ -- 6.8548 3.4819 11.0891 Depolar (P) -- 0.4927 0.7500 0.1590 Depolar (U) -- 0.6601 0.8571 0.2743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 2 6 0.03 -0.01 0.03 0.03 -0.01 -0.02 -0.02 -0.04 0.06 3 1 0.03 0.13 -0.15 0.03 0.06 -0.04 -0.02 0.10 -0.16 4 1 0.09 0.04 -0.06 -0.06 -0.02 0.04 0.40 0.19 -0.15 5 1 -0.02 -0.01 0.04 -0.01 -0.09 0.09 -0.02 0.23 -0.34 6 6 0.05 -0.07 0.02 -0.01 0.08 -0.08 0.01 0.02 0.00 7 1 -0.01 0.04 -0.06 0.05 -0.57 0.24 -0.17 -0.01 -0.07 8 1 -0.07 0.62 -0.20 0.04 -0.24 0.12 0.03 -0.16 -0.09 9 6 -0.05 0.07 0.02 -0.01 0.08 0.08 -0.01 -0.02 0.00 10 6 -0.03 0.01 0.03 0.03 -0.01 0.02 0.02 0.04 0.06 11 1 -0.03 -0.13 -0.15 0.03 0.06 0.04 0.02 -0.10 -0.16 12 1 0.01 -0.04 -0.06 0.05 -0.57 -0.24 0.17 0.01 -0.07 13 1 0.07 -0.62 -0.20 0.04 -0.24 -0.12 -0.03 0.16 -0.09 14 6 0.02 0.00 -0.01 -0.02 0.00 -0.01 0.02 0.01 0.01 15 1 -0.09 -0.04 -0.06 -0.06 -0.02 -0.04 -0.40 -0.19 -0.15 16 1 0.02 0.01 0.04 -0.01 -0.09 -0.09 0.02 -0.23 -0.34 28 29 30 B B A Frequencies -- 1617.6878 1645.5743 1650.0087 Red. masses -- 1.1926 1.0836 1.1031 Frc consts -- 1.8388 1.7288 1.7695 IR Inten -- 3.0634 15.8096 1.3076 Raman Activ -- 16.5134 17.8198 12.1469 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 0.02 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 2 6 0.02 0.05 -0.07 0.00 -0.01 0.00 0.00 0.02 -0.01 3 1 0.02 -0.11 0.18 -0.01 0.00 0.02 0.01 -0.05 0.04 4 1 -0.42 -0.20 0.16 0.02 0.01 -0.01 -0.13 -0.05 0.05 5 1 0.03 -0.24 0.36 0.00 0.02 -0.02 0.01 -0.08 0.10 6 6 -0.01 -0.02 0.02 -0.03 -0.02 -0.04 0.03 0.01 0.05 7 1 0.05 0.04 0.02 0.46 0.12 0.13 -0.44 -0.13 -0.11 8 1 -0.03 0.11 -0.05 -0.06 0.21 0.45 0.05 -0.14 -0.46 9 6 -0.01 -0.02 -0.02 -0.03 -0.02 0.04 -0.03 -0.01 0.05 10 6 0.02 0.05 0.07 0.00 -0.01 0.00 0.00 -0.02 -0.01 11 1 0.02 -0.11 -0.18 -0.01 0.00 -0.02 -0.01 0.05 0.04 12 1 0.05 0.04 -0.02 0.46 0.12 -0.13 0.44 0.13 -0.11 13 1 -0.03 0.11 0.05 -0.06 0.21 -0.45 -0.05 0.14 -0.46 14 6 0.02 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 15 1 -0.42 -0.20 -0.16 0.02 0.01 0.01 0.13 0.05 0.05 16 1 0.03 -0.24 -0.36 0.00 0.02 0.02 -0.01 0.08 0.10 31 32 33 B A B Frequencies -- 1858.1652 1858.6687 3184.3000 Red. masses -- 4.0308 4.0963 1.0616 Frc consts -- 8.1998 8.3377 6.3424 IR Inten -- 8.7256 6.5721 15.8750 Raman Activ -- 12.3801 31.8348 44.2075 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 -0.11 -0.14 0.17 0.12 0.14 -0.17 0.00 0.00 0.00 2 6 0.10 0.16 -0.20 -0.10 -0.16 0.20 0.00 0.00 0.00 3 1 0.14 -0.13 0.23 -0.14 0.12 -0.22 0.00 0.00 0.00 4 1 0.33 0.04 0.04 -0.33 -0.04 -0.05 0.00 0.00 0.00 5 1 -0.17 0.16 -0.29 0.17 -0.16 0.29 -0.01 0.00 0.00 6 6 -0.01 -0.02 0.02 0.01 0.02 -0.03 0.00 -0.02 -0.04 7 1 0.05 -0.05 0.06 -0.02 0.06 -0.06 -0.25 0.24 0.54 8 1 -0.03 0.09 -0.07 0.02 -0.06 0.10 0.30 0.04 -0.01 9 6 -0.01 -0.02 -0.02 -0.01 -0.02 -0.03 0.00 -0.02 0.04 10 6 0.10 0.16 0.20 0.10 0.16 0.20 0.00 0.00 0.00 11 1 0.14 -0.13 -0.23 0.14 -0.12 -0.22 0.00 0.00 0.00 12 1 0.05 -0.05 -0.06 0.02 -0.06 -0.06 -0.25 0.24 -0.54 13 1 -0.03 0.09 0.07 -0.02 0.06 0.10 0.30 0.04 0.01 14 6 -0.11 -0.14 -0.17 -0.12 -0.14 -0.17 0.00 0.00 0.00 15 1 0.33 0.04 -0.04 0.33 0.04 -0.05 0.00 0.00 0.00 16 1 -0.17 0.16 0.29 -0.17 0.16 0.29 -0.01 0.00 0.00 34 35 36 A A B Frequencies -- 3197.8992 3224.9154 3241.2941 Red. masses -- 1.0594 1.1020 1.0987 Frc consts -- 6.3834 6.7524 6.8007 IR Inten -- 51.7325 7.0799 27.2752 Raman Activ -- 185.2817 103.9953 24.5503 Depolar (P) -- 0.0848 0.7467 0.7500 Depolar (U) -- 0.1564 0.8550 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 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.01 0.00 0.00 -0.06 -0.01 0.00 -0.11 -0.02 -0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 5 1 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 6 6 -0.01 -0.02 -0.04 -0.06 0.00 0.03 -0.06 0.00 0.02 7 1 -0.23 0.22 0.48 0.14 -0.15 -0.34 0.10 -0.11 -0.24 8 1 0.40 0.06 -0.01 0.57 0.10 0.00 0.62 0.11 0.00 9 6 0.01 0.02 -0.04 0.06 0.00 0.03 -0.06 0.00 -0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 1 -0.01 0.00 0.00 0.06 0.01 0.00 -0.11 -0.02 0.01 12 1 0.23 -0.22 0.48 -0.14 0.15 -0.34 0.10 -0.11 0.24 13 1 -0.40 -0.06 -0.01 -0.57 -0.10 0.00 0.62 0.11 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 16 1 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 37 38 39 A B B Frequencies -- 3303.1797 3304.8834 3316.4511 Red. masses -- 1.0703 1.0688 1.0853 Frc consts -- 6.8802 6.8780 7.0331 IR Inten -- 2.0859 37.2477 6.3881 Raman Activ -- 21.0932 20.7500 6.3443 Depolar (P) -- 0.5727 0.7500 0.7500 Depolar (U) -- 0.7283 0.8571 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 0.02 0.03 0.02 -0.02 2 6 0.04 0.01 0.01 -0.04 -0.01 -0.01 -0.04 -0.01 0.00 3 1 -0.53 -0.08 -0.05 0.50 0.07 0.05 0.45 0.07 0.04 4 1 0.17 -0.15 0.26 -0.18 0.16 -0.28 0.13 -0.11 0.20 5 1 -0.29 -0.05 -0.02 0.31 0.05 0.02 -0.46 -0.07 -0.03 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 0.03 0.01 -0.01 -0.03 0.01 -0.01 -0.03 8 1 -0.04 0.00 0.00 0.09 0.02 0.00 0.05 0.01 0.00 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 -0.04 -0.01 0.01 -0.04 -0.01 0.01 -0.04 -0.01 0.00 11 1 0.53 0.08 -0.05 0.50 0.07 -0.05 0.45 0.07 -0.04 12 1 0.01 -0.01 0.03 0.01 -0.01 0.03 0.01 -0.01 0.03 13 1 0.04 0.00 0.00 0.09 0.02 0.00 0.05 0.01 0.00 14 6 -0.01 -0.02 -0.02 -0.01 -0.02 -0.02 0.03 0.02 0.02 15 1 -0.17 0.15 0.26 -0.18 0.16 0.28 0.13 -0.11 -0.20 16 1 0.29 0.05 -0.02 0.31 0.05 -0.02 -0.46 -0.07 0.03 40 41 42 A A B Frequencies -- 3316.5632 3385.4851 3385.8679 Red. masses -- 1.0835 1.1138 1.1138 Frc consts -- 7.0222 7.5217 7.5232 IR Inten -- 2.6028 9.9790 32.0135 Raman Activ -- 224.2354 78.1551 48.4218 Depolar (P) -- 0.1378 0.5336 0.7500 Depolar (U) -- 0.2422 0.6959 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.02 -0.05 0.01 -0.04 0.05 -0.01 0.04 2 6 0.04 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 3 1 -0.43 -0.06 -0.04 0.11 0.02 0.01 -0.12 -0.02 -0.01 4 1 -0.14 0.12 -0.21 0.25 -0.24 0.42 -0.25 0.24 -0.42 5 1 0.47 0.08 0.03 0.42 0.07 0.02 -0.42 -0.07 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 8 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.04 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 11 1 0.43 0.06 -0.04 -0.11 -0.02 0.01 -0.12 -0.02 0.01 12 1 0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 13 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 14 6 0.03 0.02 0.02 0.05 -0.01 -0.04 0.05 -0.01 -0.04 15 1 0.14 -0.12 -0.21 -0.25 0.24 0.42 -0.25 0.24 0.42 16 1 -0.47 -0.08 0.03 -0.42 -0.07 0.02 -0.42 -0.07 0.02 ------------------- - 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 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 314.15991 825.360211011.67676 X -0.03798 0.00000 0.99928 Y 0.99928 0.00000 0.03798 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27570 0.10494 0.08561 Rotational constants (GHZ): 5.74466 2.18661 1.78391 Zero-point vibrational energy 401604.5 (Joules/Mol) 95.98579 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.59 141.33 163.14 416.91 556.28 (Kelvin) 669.79 695.91 982.81 1049.27 1263.52 1336.62 1512.08 1543.09 1549.97 1594.64 1598.04 1667.45 1673.40 1699.22 1879.46 1980.14 1995.58 2106.44 2108.09 2135.36 2174.70 2322.75 2327.49 2367.61 2373.99 2673.48 2674.21 4581.49 4601.06 4639.93 4663.49 4752.53 4754.98 4771.63 4771.79 4870.95 4871.50 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= 0.122191 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= -231.569476 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.322 23.329 81.296 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 16.480 Vibration 1 0.597 1.972 4.341 Vibration 2 0.604 1.950 3.489 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 0.625443D-56 -56.203812 -129.414061 Total V=0 0.142618D+15 14.154173 32.591188 Vib (Bot) 0.233429D-68 -68.631844 -158.030662 Vib (Bot) 1 0.324266D+01 0.510902 1.176395 Vib (Bot) 2 0.209002D+01 0.320151 0.737175 Vib (Bot) 3 0.180492D+01 0.256458 0.590515 Vib (Bot) 4 0.660044D+00 -0.180427 -0.415449 Vib (Bot) 5 0.465455D+00 -0.332123 -0.764741 Vib (Bot) 6 0.363692D+00 -0.439267 -1.011449 Vib (Bot) 7 0.344683D+00 -0.462580 -1.065131 Vib (V=0) 0.532281D+02 1.726141 3.974587 Vib (V=0) 1 0.378098D+01 0.577605 1.329984 Vib (V=0) 2 0.264900D+01 0.423082 0.974182 Vib (V=0) 3 0.237289D+01 0.375278 0.864110 Vib (V=0) 4 0.132804D+01 0.123213 0.283708 Vib (V=0) 5 0.118312D+01 0.073027 0.168152 Vib (V=0) 6 0.111828D+01 0.048551 0.111793 Vib (V=0) 7 0.110729D+01 0.044263 0.101919 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.916715D+05 4.962234 11.425967 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000850 -0.000004935 0.000007453 2 6 -0.000000446 -0.000014998 -0.000007440 3 1 -0.000001675 0.000003304 0.000002629 4 1 -0.000000304 0.000002667 -0.000003342 5 1 0.000001057 0.000002526 -0.000001738 6 6 0.000000304 0.000008930 0.000005010 7 1 0.000001072 -0.000003785 -0.000001401 8 1 0.000002728 -0.000000975 -0.000001171 9 6 -0.000000304 -0.000008930 0.000005010 10 6 0.000000446 0.000014998 -0.000007440 11 1 0.000001675 -0.000003304 0.000002629 12 1 -0.000001072 0.000003785 -0.000001401 13 1 -0.000002728 0.000000975 -0.000001171 14 6 -0.000000850 0.000004935 0.000007453 15 1 0.000000304 -0.000002667 -0.000003342 16 1 -0.000001057 -0.000002526 -0.000001738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014998 RMS 0.000004756 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 0.12972 Eigenvalues --- 0.14972 0.17152 0.18594 0.19841 0.22149 Eigenvalues --- 0.25020 0.27783 0.28964 0.35804 0.43591 Eigenvalues --- 0.57902 0.63351 0.65640 0.75185 0.82998 Eigenvalues --- 0.84106 0.88866 0.96560 1.04594 1.07747 Eigenvalues --- 1.70531 1.70769 Angle between quadratic step and forces= 71.01 degrees. ClnCor: largest displacement from symmetrization is 3.19D-12 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 4. TrRot= 0.000000 0.000000 0.000003 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.24257 0.00000 0.00000 0.00002 0.00002 -0.24255 Y1 -4.14088 0.00000 0.00000 -0.00017 -0.00017 -4.14105 Z1 -1.86323 0.00001 0.00000 0.00005 0.00005 -1.86318 X2 0.96434 0.00000 0.00000 0.00000 0.00000 0.96434 Y2 -2.73224 -0.00001 0.00000 -0.00012 -0.00012 -2.73236 Z2 -0.20779 -0.00001 0.00000 0.00000 0.00001 -0.20778 X3 2.96771 0.00000 0.00000 0.00000 0.00000 2.96770 Y3 -2.43564 0.00000 0.00000 -0.00006 -0.00006 -2.43570 Z3 -0.40632 0.00000 0.00000 0.00003 0.00003 -0.40629 X4 0.71444 0.00000 0.00000 0.00001 0.00001 0.71446 Y4 -5.01766 0.00000 0.00000 -0.00013 -0.00013 -5.01779 Z4 -3.42176 0.00000 0.00000 0.00002 0.00002 -3.42174 X5 -2.24161 0.00000 0.00000 0.00001 0.00001 -2.24160 Y5 -4.47334 0.00000 0.00000 -0.00010 -0.00010 -4.47344 Z5 -1.73284 0.00000 0.00000 0.00000 0.00000 -1.73284 X6 -0.24257 0.00000 0.00000 0.00000 0.00000 -0.24257 Y6 -1.44510 0.00001 0.00000 0.00000 0.00000 -1.44509 Z6 2.03064 0.00001 0.00000 -0.00003 -0.00003 2.03062 X7 0.52988 0.00000 0.00000 -0.00002 -0.00002 0.52986 Y7 -2.23181 0.00000 0.00000 -0.00003 -0.00003 -2.23184 Z7 3.76371 0.00000 0.00000 -0.00004 -0.00003 3.76368 X8 -2.26152 0.00000 0.00000 0.00000 0.00000 -2.26152 Y8 -1.80187 0.00000 0.00000 -0.00001 -0.00001 -1.80188 Z8 2.03941 0.00000 0.00000 -0.00005 -0.00005 2.03936 X9 0.24257 0.00000 0.00000 0.00000 0.00000 0.24257 Y9 1.44510 -0.00001 0.00000 0.00000 0.00000 1.44509 Z9 2.03064 0.00001 0.00000 -0.00003 -0.00003 2.03062 X10 -0.96434 0.00000 0.00000 0.00000 0.00000 -0.96434 Y10 2.73224 0.00001 0.00000 0.00012 0.00012 2.73236 Z10 -0.20779 -0.00001 0.00000 0.00000 0.00001 -0.20778 X11 -2.96771 0.00000 0.00000 0.00000 0.00000 -2.96770 Y11 2.43564 0.00000 0.00000 0.00006 0.00006 2.43570 Z11 -0.40632 0.00000 0.00000 0.00003 0.00003 -0.40629 X12 -0.52988 0.00000 0.00000 0.00002 0.00002 -0.52986 Y12 2.23181 0.00000 0.00000 0.00003 0.00003 2.23184 Z12 3.76371 0.00000 0.00000 -0.00004 -0.00003 3.76368 X13 2.26152 0.00000 0.00000 0.00000 0.00000 2.26152 Y13 1.80187 0.00000 0.00000 0.00001 0.00001 1.80188 Z13 2.03941 0.00000 0.00000 -0.00005 -0.00005 2.03936 X14 0.24257 0.00000 0.00000 -0.00002 -0.00002 0.24255 Y14 4.14088 0.00000 0.00000 0.00017 0.00017 4.14105 Z14 -1.86323 0.00001 0.00000 0.00005 0.00005 -1.86318 X15 -0.71444 0.00000 0.00000 -0.00001 -0.00001 -0.71446 Y15 5.01766 0.00000 0.00000 0.00013 0.00013 5.01779 Z15 -3.42176 0.00000 0.00000 0.00002 0.00002 -3.42174 X16 2.24161 0.00000 0.00000 -0.00001 -0.00001 2.24160 Y16 4.47334 0.00000 0.00000 0.00010 0.00010 4.47344 Z16 -1.73284 0.00000 0.00000 0.00000 0.00000 -1.73284 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000166 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-2.161327D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RHF|3-21G|C6H10|LX1311|02-Dec-2013 |0||# freq rhf/3-21g geom=connectivity||opt||0,1|C,-0.128362,-2.19126, -0.985977|C,0.510307,-1.44584,-0.109956|H,1.570442,-1.288887,-0.215015 |H,0.378068,-2.655231,-1.810717|H,-1.186207,-2.367191,-0.916982|C,-0.1 28362,-0.764712,1.074571|H,0.280402,-1.181023,1.991672|H,-1.196746,-0. 953508,1.079211|C,0.128362,0.764712,1.074571|C,-0.510307,1.44584,-0.10 9956|H,-1.570442,1.288887,-0.215015|H,-0.280402,1.181023,1.991672|H,1. 196746,0.953508,1.079211|C,0.128362,2.19126,-0.985977|H,-0.378068,2.65 5231,-1.810717|H,1.186207,2.367191,-0.916982||Version=EM64W-G09RevD.01 |State=1-A|HF=-231.691667|RMSD=4.535e-009|RMSF=4.756e-006|ZeroPoint=0. 1529631|Thermal=0.159873|Dipole=0.,0.,0.1497262|DipoleDeriv=0.0667916, 0.0609277,-0.0905201,0.0166353,-0.3138742,0.11043,-0.0949175,0.0898317 ,-0.1529056,0.1092617,-0.0459596,-0.0513457,0.0660902,-0.0993432,0.157 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TEND TO ENTER THE DOMAIN OF MATHEMATICS, WHICH IS A KIND OF CENTRE TO WHICH THEY ALL CONVERGE. WE MAY EVEN JUDGE THE DEGREE OF PERFECTION TO WHICH A SCIENCE HAS ARRIVED BY THE FACILITY WITH WHICH IT MAY BE SUBMITTED TO CALCULATION. -- ADOLPHE QUETELET, 1796-1874 Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 14:49:44 2013.