Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5152. 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 15-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\boat_qst2_ang_freq.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.17836 1.20628 1.06978 C -0.41391 -0.00001 1.38968 C 0.17836 -1.20626 1.06983 C 0.17836 -1.20626 -1.06983 C -0.41391 -0.00001 -1.38968 C 0.17836 1.20628 -1.06978 H -0.34028 2.12379 1.27598 H -1.47569 -0.00003 1.56629 H -1.47569 -0.00003 -1.56629 H 1.24972 1.28081 -1.09614 H -0.34028 2.12379 -1.27598 H 1.24972 1.28081 1.09614 H -0.34029 -2.12376 1.27607 H 1.2497 -1.28085 1.09615 H 1.2497 -1.28085 -1.09615 H -0.34029 -2.12376 -1.27607 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 0.178360 1.206284 1.069779 2 6 0 -0.413912 -0.000014 1.389679 3 6 0 0.178360 -1.206262 1.069829 4 6 0 0.178360 -1.206262 -1.069829 5 6 0 -0.413912 -0.000014 -1.389679 6 6 0 0.178360 1.206284 -1.069779 7 1 0 -0.340284 2.123790 1.275977 8 1 0 -1.475689 -0.000032 1.566288 9 1 0 -1.475689 -0.000032 -1.566288 10 1 0 1.249721 1.280805 -1.096145 11 1 0 -0.340284 2.123790 -1.275977 12 1 0 1.249721 1.280805 1.096145 13 1 0 -0.340290 -2.123760 1.276074 14 1 0 1.249698 -1.280849 1.096151 15 1 0 1.249698 -1.280849 -1.096151 16 1 0 -0.340290 -2.123760 -1.276074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381405 0.000000 3 C 2.412546 1.381349 0.000000 4 C 3.224640 2.802677 2.139658 0.000000 5 C 2.802655 2.779357 2.802677 1.381349 0.000000 6 C 2.139558 2.802655 3.224640 2.412546 1.381405 7 H 1.073930 2.128120 3.376497 4.106220 3.409059 8 H 2.106561 1.076365 2.106500 3.337661 3.140877 9 H 3.337653 3.140877 3.337661 2.106500 1.076365 10 H 2.417559 3.253843 3.467674 2.708138 2.119986 11 H 2.571649 3.409059 4.106220 3.376497 2.128120 12 H 1.074273 2.119986 2.708138 3.467674 3.253843 13 H 3.376500 2.128056 1.073936 2.571781 3.409099 14 H 2.708190 2.119976 1.074254 2.417601 3.253842 15 H 3.467687 3.253842 2.417601 1.074254 2.119976 16 H 4.106242 3.409099 2.571781 1.073936 2.128056 6 7 8 9 10 6 C 0.000000 7 H 2.571649 0.000000 8 H 3.337653 2.425705 0.000000 9 H 2.106561 3.725350 3.132576 0.000000 10 H 1.074273 2.977532 4.019571 3.047858 0.000000 11 H 1.073930 2.551954 3.725350 2.425705 1.808612 12 H 2.417559 1.808612 3.047858 4.019571 2.192289 13 H 4.106242 4.247550 2.425609 3.725369 4.443717 14 H 3.467687 3.761907 3.047829 4.019554 3.371681 15 H 2.708190 4.443714 4.019554 3.047829 2.561655 16 H 3.376500 4.955264 3.725369 2.425609 3.761858 11 12 13 14 15 11 H 0.000000 12 H 2.977532 0.000000 13 H 4.955264 3.761858 0.000000 14 H 4.443714 2.561655 1.808573 0.000000 15 H 3.761907 3.371681 2.977585 2.192301 0.000000 16 H 4.247550 4.443717 2.552147 2.977585 1.808573 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178360 1.206284 1.069779 2 6 0 -0.413912 -0.000014 1.389679 3 6 0 0.178360 -1.206262 1.069829 4 6 0 0.178360 -1.206262 -1.069829 5 6 0 -0.413912 -0.000014 -1.389679 6 6 0 0.178360 1.206284 -1.069779 7 1 0 -0.340284 2.123790 1.275977 8 1 0 -1.475689 -0.000032 1.566288 9 1 0 -1.475689 -0.000032 -1.566288 10 1 0 1.249721 1.280805 -1.096145 11 1 0 -0.340284 2.123790 -1.275977 12 1 0 1.249721 1.280805 1.096145 13 1 0 -0.340290 -2.123760 1.276074 14 1 0 1.249698 -1.280849 1.096151 15 1 0 1.249698 -1.280849 -1.096151 16 1 0 -0.340290 -2.123760 -1.276074 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5355519 3.7596472 2.3807472 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 A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8496854635 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= 5.30D-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") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") The electronic state of the initial guess is 1-A'. 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) = -231.602802392 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0017 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= 2.95D+01 4.04D+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= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.20D-03 6.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.93D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.60D-13 3.06D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.86D-14 6.14D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 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= 1.63D+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= 4.74D-02 8.37D-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= 3.87D-03 2.09D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.28D-05 1.56D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.21D-07 1.01D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.14D-09 1.43D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 2.88D-11 1.16D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.19D-13 8.09D-08. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.20D-15 5.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 171 with 27 vectors. Isotropic polarizability for W= 0.000000 62.76 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 (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16952 -11.16896 -11.16863 -11.16835 -11.15177 Alpha occ. eigenvalues -- -11.15086 -1.09245 -1.03913 -0.94471 -0.87853 Alpha occ. eigenvalues -- -0.77586 -0.72505 -0.66476 -0.62740 -0.61205 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52288 -0.50442 -0.48528 Alpha occ. eigenvalues -- -0.47659 -0.31356 -0.29214 Alpha virt. eigenvalues -- 0.14559 0.17078 0.26437 0.28738 0.30577 Alpha virt. eigenvalues -- 0.31838 0.34073 0.35698 0.37635 0.38689 Alpha virt. eigenvalues -- 0.38925 0.42536 0.43032 0.48101 0.53552 Alpha virt. eigenvalues -- 0.59318 0.63308 0.84109 0.87172 0.96819 Alpha virt. eigenvalues -- 0.96900 0.98630 1.00490 1.01011 1.07042 Alpha virt. eigenvalues -- 1.08312 1.09479 1.12989 1.16183 1.18651 Alpha virt. eigenvalues -- 1.25697 1.25777 1.31752 1.32584 1.32652 Alpha virt. eigenvalues -- 1.36831 1.37293 1.37356 1.40833 1.41340 Alpha virt. eigenvalues -- 1.43861 1.46665 1.47396 1.61233 1.78602 Alpha virt. eigenvalues -- 1.84847 1.86682 1.97400 2.11076 2.63487 Alpha virt. eigenvalues -- 2.69610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342340 0.439182 -0.105875 -0.020030 -0.033029 0.081206 2 C 0.439182 5.282087 0.439250 -0.033025 -0.086102 -0.033029 3 C -0.105875 0.439250 5.342328 0.081117 -0.033025 -0.020030 4 C -0.020030 -0.033025 0.081117 5.342328 0.439250 -0.105875 5 C -0.033029 -0.086102 -0.033025 0.439250 5.282087 0.439182 6 C 0.081206 -0.033029 -0.020030 -0.105875 0.439182 5.342340 7 H 0.392464 -0.044227 0.003250 0.000121 0.000417 -0.009512 8 H -0.043486 0.407769 -0.043492 0.000476 -0.000292 0.000476 9 H 0.000476 -0.000292 0.000476 -0.043492 0.407769 -0.043486 10 H -0.016295 -0.000074 0.000333 0.000907 -0.054313 0.395185 11 H -0.009512 0.000417 0.000121 0.003250 -0.044227 0.392464 12 H 0.395185 -0.054313 0.000907 0.000333 -0.000074 -0.016295 13 H 0.003250 -0.044234 0.392469 -0.009505 0.000417 0.000121 14 H 0.000906 -0.054309 0.395190 -0.016290 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016290 0.395190 -0.054309 0.000906 16 H 0.000121 0.000417 -0.009505 0.392469 -0.044234 0.003250 7 8 9 10 11 12 1 C 0.392464 -0.043486 0.000476 -0.016295 -0.009512 0.395185 2 C -0.044227 0.407769 -0.000292 -0.000074 0.000417 -0.054313 3 C 0.003250 -0.043492 0.000476 0.000333 0.000121 0.000907 4 C 0.000121 0.000476 -0.043492 0.000907 0.003250 0.000333 5 C 0.000417 -0.000292 0.407769 -0.054313 -0.044227 -0.000074 6 C -0.009512 0.000476 -0.043486 0.395185 0.392464 -0.016295 7 H 0.468330 -0.002371 -0.000007 0.000227 -0.000082 -0.023479 8 H -0.002371 0.469796 0.000042 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000042 0.469796 0.002375 -0.002371 -0.000006 10 H 0.000227 -0.000006 0.002375 0.477446 -0.023479 -0.001576 11 H -0.000082 -0.000007 -0.002371 -0.023479 0.468330 0.000227 12 H -0.023479 0.002375 -0.000006 -0.001576 0.000227 0.477446 13 H -0.000059 -0.002373 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000069 -0.000004 0.001747 15 H -0.000004 -0.000006 0.002375 0.001747 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002373 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003250 0.000906 0.000333 0.000121 2 C -0.044234 -0.054309 -0.000075 0.000417 3 C 0.392469 0.395190 -0.016290 -0.009505 4 C -0.009505 -0.016290 0.395190 0.392469 5 C 0.000417 -0.000075 -0.054309 -0.044234 6 C 0.000121 0.000333 0.000906 0.003250 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002373 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002373 10 H -0.000004 -0.000069 0.001747 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001747 -0.000069 -0.000004 13 H 0.468340 -0.023484 0.000227 -0.000082 14 H -0.023484 0.477439 -0.001576 0.000227 15 H 0.000227 -0.001576 0.477439 -0.023484 16 H -0.000082 0.000227 -0.023484 0.468340 Mulliken charges: 1 1 C -0.427236 2 C -0.219441 3 C -0.427224 4 C -0.427224 5 C -0.219441 6 C -0.427236 7 H 0.214962 8 H 0.208731 9 H 0.208731 10 H 0.217626 11 H 0.214962 12 H 0.217626 13 H 0.214955 14 H 0.217626 15 H 0.217626 16 H 0.214955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005353 2 C -0.010710 3 C 0.005357 4 C 0.005357 5 C -0.010710 6 C 0.005353 APT charges: 1 1 C 0.064436 2 C -0.169022 3 C 0.064416 4 C 0.064416 5 C -0.169022 6 C 0.064436 7 H 0.004934 8 H 0.022908 9 H 0.022908 10 H 0.003686 11 H 0.004934 12 H 0.003686 13 H 0.004942 14 H 0.003699 15 H 0.003699 16 H 0.004942 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073056 2 C -0.146113 3 C 0.073057 4 C 0.073057 5 C -0.146113 6 C 0.073056 Electronic spatial extent (au): = 587.6968 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1584 Y= 0.0000 Z= 0.0000 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1429 YY= -35.7158 ZZ= -44.8265 XY= -0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7522 YY= 3.1792 ZZ= -5.9314 XY= -0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4117 YYY= 0.0000 ZZZ= 0.0000 XYY= -1.4218 XXY= -0.0004 XXZ= 0.0000 XZZ= -2.2398 YZZ= -0.0004 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1443 YYYY= -307.7335 ZZZZ= -435.0844 XXXY= -0.0008 XXXZ= 0.0000 YYYX= -0.0024 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2257 XXZZ= -75.9903 YYZZ= -116.4516 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0002 N-N= 2.288496854635D+02 E-N=-9.960458050280D+02 KE= 2.312148426188D+02 Symmetry A' KE= 1.154371063276D+02 Symmetry A" KE= 1.157777362912D+02 Exact polarizability: 50.337 -0.001 74.221 0.000 0.000 63.727 Approx polarizability: 47.601 -0.002 74.137 0.000 0.000 59.550 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 --- -839.9282 -8.0661 -6.3053 -4.0711 -0.0003 0.0002 Low frequencies --- 0.0008 155.0916 382.2137 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.3272223 1.1583753 6.2554644 Diagonal vibrational hyperpolarizability: -0.5014424 0.0207854 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -839.9282 155.0916 382.2137 Red. masses -- 8.4581 2.2248 5.3928 Frc consts -- 3.5157 0.0315 0.4642 IR Inten -- 1.6354 0.0000 0.0615 Raman Activ -- 26.9977 0.1930 41.9303 Depolar (P) -- 0.7500 0.7500 0.1866 Depolar (U) -- 0.8571 0.8571 0.3145 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.40 0.16 -0.04 -0.01 0.00 0.01 0.29 2 6 0.00 0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 3 6 0.03 -0.06 -0.40 -0.16 -0.04 0.01 0.00 -0.01 0.29 4 6 0.03 -0.06 0.40 0.16 0.04 0.01 0.00 -0.01 -0.29 5 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 6 6 -0.03 -0.06 -0.40 -0.16 0.04 -0.01 0.00 0.01 -0.29 7 1 -0.03 0.01 0.02 0.33 0.04 0.05 0.01 0.02 0.28 8 1 0.00 0.05 0.00 0.00 0.19 0.00 0.03 0.00 0.36 9 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.03 0.00 -0.36 10 1 -0.03 -0.06 0.27 -0.17 0.22 -0.12 0.00 0.00 -0.08 11 1 -0.03 0.01 -0.02 -0.33 -0.04 0.05 0.01 0.02 -0.28 12 1 -0.03 -0.06 -0.27 0.17 -0.22 -0.12 0.00 0.00 0.08 13 1 0.03 0.01 -0.02 -0.33 0.04 -0.05 0.01 -0.02 0.28 14 1 0.03 -0.06 0.27 -0.17 -0.22 0.12 0.00 0.00 0.08 15 1 0.03 -0.06 -0.27 0.17 0.22 0.12 0.00 0.00 -0.08 16 1 0.03 0.01 0.02 0.33 -0.04 -0.05 0.01 -0.02 -0.28 4 5 6 A" A" A' Frequencies -- 395.2998 441.8356 459.2492 Red. masses -- 4.5465 2.1416 2.1547 Frc consts -- 0.4186 0.2463 0.2678 IR Inten -- 0.0000 12.2644 0.0031 Raman Activ -- 21.0649 18.1519 1.7842 Depolar (P) -- 0.7500 0.7500 0.1196 Depolar (U) -- 0.8571 0.8571 0.2136 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.16 0.21 -0.09 0.00 -0.08 -0.05 0.05 -0.07 2 6 0.00 0.14 0.00 0.01 0.00 0.15 0.12 0.00 0.14 3 6 -0.04 0.16 -0.21 -0.09 0.00 -0.08 -0.05 -0.05 -0.07 4 6 0.04 -0.16 -0.21 0.09 0.00 -0.08 -0.05 -0.05 0.07 5 6 0.00 -0.14 0.00 -0.01 0.00 0.15 0.12 0.00 -0.14 6 6 -0.04 -0.16 0.21 0.09 0.00 -0.08 -0.05 0.05 0.07 7 1 0.04 0.16 0.23 -0.09 0.00 -0.04 -0.14 -0.02 0.03 8 1 0.00 0.17 0.00 0.07 0.00 0.54 0.17 0.00 0.47 9 1 0.00 -0.17 0.00 -0.07 0.00 0.54 0.17 0.00 -0.47 10 1 -0.04 -0.17 0.22 0.09 -0.06 -0.24 -0.06 0.20 0.18 11 1 -0.04 -0.16 0.23 0.09 0.00 -0.04 -0.14 -0.02 -0.03 12 1 0.04 0.17 0.22 -0.09 0.06 -0.24 -0.06 0.20 -0.18 13 1 -0.04 0.16 -0.23 -0.09 0.00 -0.04 -0.14 0.02 0.03 14 1 -0.04 0.17 -0.22 -0.09 -0.06 -0.24 -0.06 -0.20 -0.18 15 1 0.04 -0.17 -0.22 0.09 0.06 -0.24 -0.06 -0.20 0.18 16 1 0.04 -0.16 -0.23 0.09 0.00 -0.04 -0.14 0.02 -0.03 7 8 9 A" A' A' Frequencies -- 459.8102 494.2302 858.6141 Red. masses -- 1.7179 1.8143 1.4369 Frc consts -- 0.2140 0.2611 0.6241 IR Inten -- 2.7432 0.0405 0.1235 Raman Activ -- 0.6541 8.1829 5.1424 Depolar (P) -- 0.7500 0.2000 0.7296 Depolar (U) -- 0.8571 0.3334 0.8437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.02 -0.02 0.09 0.05 0.01 -0.03 0.00 2 6 0.12 0.00 -0.03 0.08 0.00 -0.10 0.00 0.00 0.13 3 6 -0.03 -0.09 0.02 -0.02 -0.09 0.05 0.01 0.03 0.00 4 6 0.03 0.09 0.02 -0.02 -0.09 -0.05 0.01 0.03 0.00 5 6 -0.12 0.00 -0.03 0.08 0.00 0.10 0.00 0.00 -0.13 6 6 0.03 -0.09 0.02 -0.02 0.09 -0.05 0.01 -0.03 0.00 7 1 -0.28 -0.04 -0.03 -0.25 -0.03 -0.01 -0.13 -0.03 -0.38 8 1 0.10 0.00 -0.13 0.04 0.00 -0.31 -0.07 0.00 -0.23 9 1 -0.10 0.00 -0.13 0.04 0.00 0.31 -0.07 0.00 0.23 10 1 0.05 -0.36 0.09 -0.04 0.32 -0.12 0.00 0.08 -0.21 11 1 0.28 0.04 -0.03 -0.25 -0.03 0.01 -0.13 -0.03 0.38 12 1 -0.05 0.36 0.09 -0.04 0.32 0.12 0.00 0.08 0.21 13 1 -0.28 0.04 -0.03 -0.25 0.03 -0.01 -0.13 0.03 -0.38 14 1 -0.05 -0.36 0.09 -0.04 -0.32 0.12 0.00 -0.08 0.21 15 1 0.05 0.36 0.09 -0.04 -0.32 -0.12 0.00 -0.08 -0.21 16 1 0.28 -0.04 -0.03 -0.25 0.03 0.01 -0.13 0.03 0.38 10 11 12 A' A" A' Frequencies -- 865.6743 872.1525 886.1548 Red. masses -- 1.2601 1.4579 1.0882 Frc consts -- 0.5564 0.6534 0.5035 IR Inten -- 15.9290 71.9987 7.3981 Raman Activ -- 1.1354 6.2442 0.6253 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.02 -0.03 -0.03 0.03 -0.02 0.01 2 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 3 6 0.03 -0.03 0.04 0.02 0.03 -0.03 -0.03 -0.02 -0.01 4 6 0.03 -0.03 -0.04 -0.02 -0.03 -0.03 -0.03 -0.02 0.01 5 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 6 6 -0.03 -0.03 0.04 -0.02 0.03 -0.03 0.03 -0.02 -0.01 7 1 0.04 0.06 -0.29 -0.04 0.01 -0.38 -0.20 -0.07 -0.37 8 1 0.00 0.06 0.00 -0.09 0.00 -0.39 0.00 0.09 0.00 9 1 0.00 0.06 0.00 0.09 0.00 -0.39 0.00 0.09 0.00 10 1 -0.03 -0.12 0.37 -0.02 -0.02 0.12 0.02 0.18 -0.18 11 1 0.04 0.06 0.29 0.04 -0.01 -0.38 -0.20 -0.07 0.37 12 1 -0.03 -0.12 -0.37 0.02 0.02 0.12 0.02 0.18 0.18 13 1 -0.04 0.06 0.29 -0.04 -0.01 -0.38 0.20 -0.07 0.37 14 1 0.03 -0.12 0.37 0.02 -0.02 0.12 -0.02 0.18 -0.18 15 1 0.03 -0.12 -0.37 -0.02 0.02 0.12 -0.02 0.18 0.18 16 1 -0.04 0.06 -0.29 0.04 0.01 -0.38 0.20 -0.07 -0.37 13 14 15 A" A" A' Frequencies -- 981.3749 1085.3786 1105.9519 Red. masses -- 1.2297 1.0422 1.8268 Frc consts -- 0.6978 0.7234 1.3165 IR Inten -- 0.0000 0.0000 2.6600 Raman Activ -- 0.7815 3.8348 7.1525 Depolar (P) -- 0.7500 0.7500 0.0464 Depolar (U) -- 0.8571 0.8571 0.0886 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.00 0.02 -0.01 -0.01 0.01 -0.11 0.04 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.00 -0.11 3 6 0.07 0.03 0.00 -0.02 -0.01 0.01 0.01 0.11 0.04 4 6 -0.07 -0.03 0.00 0.02 0.01 0.01 0.01 0.11 -0.04 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.00 0.11 6 6 0.07 -0.03 0.00 -0.02 0.01 -0.01 0.01 -0.11 -0.04 7 1 0.19 0.11 0.27 -0.14 -0.15 0.25 -0.23 -0.20 -0.18 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.11 0.00 0.41 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.11 0.00 -0.41 10 1 0.04 0.20 -0.27 -0.01 -0.26 -0.24 -0.01 0.07 0.09 11 1 -0.19 -0.11 0.27 0.14 0.15 0.25 -0.23 -0.20 0.18 12 1 -0.04 -0.20 -0.27 0.01 0.26 -0.24 -0.01 0.07 -0.09 13 1 -0.19 0.11 -0.27 0.14 -0.15 -0.25 -0.23 0.20 -0.18 14 1 0.04 -0.20 0.27 -0.01 0.26 0.24 -0.01 -0.07 -0.09 15 1 -0.04 0.20 0.27 0.01 -0.26 0.24 -0.01 -0.07 0.09 16 1 0.19 -0.11 -0.27 -0.14 0.15 -0.25 -0.23 0.20 0.18 16 17 18 A' A" A' Frequencies -- 1119.4366 1131.2985 1160.8726 Red. masses -- 1.0766 1.9121 1.2594 Frc consts -- 0.7949 1.4419 0.9999 IR Inten -- 0.2046 26.5291 0.1517 Raman Activ -- 0.0001 0.1152 19.2419 Depolar (P) -- 0.6468 0.7500 0.3211 Depolar (U) -- 0.7855 0.8571 0.4861 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.01 0.14 0.01 0.00 -0.06 -0.03 2 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.02 0.00 0.03 3 6 -0.03 -0.02 0.01 -0.01 -0.14 0.01 0.00 0.06 -0.03 4 6 -0.03 -0.02 -0.01 0.01 0.14 0.01 0.00 0.06 0.03 5 6 0.00 0.00 0.00 0.03 0.00 0.03 0.02 0.00 -0.03 6 6 0.03 -0.02 0.01 0.01 -0.14 0.01 0.00 -0.06 0.03 7 1 -0.15 -0.17 0.19 0.27 0.32 -0.05 -0.10 -0.20 0.36 8 1 0.00 0.26 0.00 -0.07 0.00 -0.18 0.00 0.00 -0.13 9 1 0.00 0.26 0.00 0.07 0.00 -0.18 0.00 0.00 0.13 10 1 0.01 0.25 0.25 -0.01 0.08 -0.17 -0.01 0.03 -0.24 11 1 -0.15 -0.17 -0.19 -0.27 -0.32 -0.05 -0.10 -0.20 -0.36 12 1 0.01 0.25 -0.25 0.01 -0.08 -0.17 -0.01 0.03 0.24 13 1 0.15 -0.17 -0.19 0.27 -0.32 -0.05 -0.10 0.20 0.36 14 1 -0.01 0.25 0.25 0.01 0.08 -0.17 -0.01 -0.03 0.24 15 1 -0.01 0.25 -0.25 -0.01 -0.08 -0.17 -0.01 -0.03 -0.24 16 1 0.15 -0.17 0.19 -0.27 0.32 -0.05 -0.10 0.20 -0.36 19 20 21 A" A' A" Frequencies -- 1162.6704 1188.3597 1198.3562 Red. masses -- 1.2210 1.2191 1.2364 Frc consts -- 0.9724 1.0144 1.0461 IR Inten -- 31.4679 0.0000 0.0000 Raman Activ -- 2.9770 5.4296 6.9400 Depolar (P) -- 0.7500 0.1485 0.7500 Depolar (U) -- 0.8571 0.2587 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 0.02 0.04 -0.02 0.00 0.01 -0.07 2 6 -0.04 0.00 -0.06 -0.05 0.00 -0.03 0.00 0.01 0.00 3 6 0.03 -0.02 0.03 0.02 -0.04 -0.02 0.00 0.01 0.07 4 6 -0.03 0.02 0.03 0.02 -0.04 0.02 0.00 -0.01 0.07 5 6 0.04 0.00 -0.06 -0.05 0.00 0.03 0.00 -0.01 0.00 6 6 -0.03 -0.02 0.03 0.02 0.04 0.02 0.00 -0.01 -0.07 7 1 -0.02 0.07 -0.35 0.02 0.06 -0.03 0.04 -0.05 0.33 8 1 0.05 0.00 0.46 0.02 0.00 0.44 0.00 0.02 0.00 9 1 -0.05 0.00 0.46 0.02 0.00 -0.44 0.00 -0.02 0.00 10 1 -0.03 -0.02 0.09 0.03 0.02 -0.38 0.00 0.02 0.36 11 1 0.02 -0.07 -0.35 0.02 0.06 0.03 -0.04 0.05 0.33 12 1 0.03 0.02 0.09 0.03 0.02 0.38 0.00 -0.02 0.36 13 1 -0.02 -0.07 -0.35 0.02 -0.06 -0.03 -0.04 -0.05 -0.33 14 1 0.03 -0.02 0.09 0.03 -0.02 0.38 0.00 -0.02 -0.36 15 1 -0.03 0.02 0.09 0.03 -0.02 -0.38 0.00 0.02 -0.36 16 1 0.02 0.07 -0.35 0.02 -0.06 0.03 0.04 0.05 -0.33 22 23 24 A" A' A" Frequencies -- 1218.6860 1396.7368 1403.2459 Red. masses -- 1.2708 1.4482 2.0928 Frc consts -- 1.1120 1.6646 2.4280 IR Inten -- 20.3497 3.5346 2.1005 Raman Activ -- 3.2452 7.0540 2.6182 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 -0.05 -0.05 -0.02 0.09 0.02 -0.03 2 6 0.00 0.00 -0.02 0.00 0.10 0.00 -0.17 0.00 0.04 3 6 0.00 0.03 0.07 0.05 -0.05 0.02 0.09 -0.02 -0.03 4 6 0.00 -0.03 0.07 0.05 -0.05 -0.02 -0.09 0.02 -0.03 5 6 0.00 0.00 -0.02 0.00 0.10 0.00 0.17 0.00 0.04 6 6 0.00 0.03 0.07 -0.05 -0.05 0.02 -0.09 -0.02 -0.03 7 1 -0.10 -0.05 -0.13 -0.06 -0.08 0.11 -0.04 -0.07 0.15 8 1 -0.02 0.00 -0.14 0.00 0.50 0.00 -0.18 0.00 0.04 9 1 0.02 0.00 -0.14 0.00 0.50 0.00 0.18 0.00 0.04 10 1 0.01 -0.06 -0.45 -0.05 -0.20 -0.23 -0.07 -0.41 -0.06 11 1 0.10 0.05 -0.13 -0.06 -0.08 -0.11 0.04 0.07 0.15 12 1 -0.01 0.06 -0.45 -0.05 -0.20 0.23 0.07 0.41 -0.06 13 1 -0.09 0.05 -0.13 0.06 -0.08 -0.11 -0.04 0.07 0.15 14 1 -0.01 -0.06 -0.45 0.05 -0.20 -0.23 0.07 -0.41 -0.06 15 1 0.01 0.06 -0.45 0.05 -0.20 0.23 -0.07 0.41 -0.06 16 1 0.09 -0.05 -0.13 0.06 -0.08 0.11 0.04 -0.07 0.15 25 26 27 A' A" A' Frequencies -- 1417.7904 1423.7272 1583.0939 Red. masses -- 1.8757 1.3463 1.3349 Frc consts -- 2.2214 1.6078 1.9712 IR Inten -- 0.1073 0.0000 10.4101 Raman Activ -- 9.9462 8.8163 0.0186 Depolar (P) -- 0.0500 0.7500 0.7499 Depolar (U) -- 0.0953 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.01 -0.06 -0.04 0.02 0.03 -0.01 -0.02 2 6 -0.15 0.00 0.03 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.08 -0.01 -0.01 0.06 -0.04 -0.02 -0.03 -0.01 0.02 4 6 0.08 -0.01 0.01 -0.06 0.04 -0.02 -0.03 -0.01 -0.02 5 6 -0.15 0.00 -0.03 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.08 0.01 0.01 0.06 0.04 0.02 0.03 -0.01 0.02 7 1 -0.06 -0.08 0.10 -0.06 -0.05 -0.01 -0.24 -0.19 0.08 8 1 -0.17 0.00 0.02 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 -0.17 0.00 -0.02 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.06 0.39 0.20 0.05 0.19 0.02 0.03 -0.15 0.01 11 1 -0.06 -0.08 -0.10 0.06 0.05 -0.01 -0.24 -0.19 -0.08 12 1 0.06 0.39 -0.20 -0.05 -0.19 0.02 0.03 -0.15 -0.01 13 1 -0.06 0.08 0.10 0.06 -0.05 0.01 0.24 -0.19 -0.08 14 1 0.06 -0.39 -0.20 0.05 -0.19 -0.02 -0.03 -0.15 0.01 15 1 0.06 -0.39 0.20 -0.05 0.19 -0.02 -0.03 -0.15 -0.01 16 1 -0.06 0.08 -0.10 -0.06 0.05 0.01 0.24 -0.19 0.08 28 29 30 A" A" A' Frequencies -- 1599.8106 1671.5159 1687.2036 Red. masses -- 1.1981 1.2693 1.3622 Frc consts -- 1.8066 2.0895 2.2847 IR Inten -- 0.0000 0.5779 4.2228 Raman Activ -- 9.3024 3.5437 17.0415 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.04 0.06 -0.01 -0.04 -0.09 -0.01 2 6 0.00 0.08 0.00 -0.03 0.00 0.02 0.02 0.07 -0.01 3 6 -0.03 0.01 0.00 0.04 -0.06 -0.01 -0.01 -0.01 0.02 4 6 0.03 -0.01 0.00 -0.04 0.06 -0.01 -0.01 -0.01 -0.02 5 6 0.00 -0.08 0.00 0.03 0.00 0.02 0.02 0.07 0.01 6 6 -0.03 -0.01 0.00 -0.04 -0.06 -0.01 -0.04 -0.09 0.01 7 1 -0.30 -0.19 0.03 -0.33 -0.16 0.03 0.43 0.17 0.03 8 1 0.00 -0.29 0.00 -0.04 0.00 0.00 0.03 -0.16 0.00 9 1 0.00 0.29 0.00 0.04 0.00 0.00 0.03 -0.16 0.00 10 1 -0.04 0.26 -0.05 -0.06 0.32 -0.04 -0.08 0.46 -0.11 11 1 0.30 0.19 0.03 0.33 0.16 0.03 0.43 0.17 -0.03 12 1 0.04 -0.26 -0.05 0.06 -0.32 -0.04 -0.08 0.46 0.11 13 1 0.30 -0.19 -0.03 -0.33 0.16 0.03 0.06 -0.06 -0.05 14 1 -0.04 -0.26 0.05 0.06 0.32 -0.04 -0.01 -0.01 -0.02 15 1 0.04 0.26 0.05 -0.06 -0.32 -0.04 -0.01 -0.01 0.02 16 1 -0.30 0.19 -0.03 0.33 -0.16 0.03 0.06 -0.06 0.05 31 32 33 A' A" A" Frequencies -- 1687.2566 1747.8175 3302.0227 Red. masses -- 1.3600 2.8583 1.0706 Frc consts -- 2.2811 5.1445 6.8776 IR Inten -- 4.2995 0.0000 0.3193 Raman Activ -- 16.9138 22.1474 20.4701 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.03 0.12 -0.02 0.01 0.02 0.00 2 6 -0.02 0.07 0.01 0.00 -0.22 0.00 0.04 0.00 -0.01 3 6 0.04 -0.09 0.01 -0.03 0.12 0.02 0.00 -0.02 0.00 4 6 0.04 -0.09 -0.01 0.03 -0.12 0.02 0.00 0.02 0.00 5 6 -0.02 0.07 -0.01 0.00 0.22 0.00 -0.04 0.00 -0.01 6 6 0.01 -0.01 0.02 -0.03 -0.12 -0.02 -0.01 -0.02 0.00 7 1 -0.06 -0.06 0.05 -0.20 0.00 -0.01 0.13 -0.23 -0.05 8 1 -0.03 -0.16 0.00 0.00 0.38 0.00 -0.53 0.00 0.09 9 1 -0.03 -0.16 0.00 0.00 -0.38 0.00 0.53 0.00 0.09 10 1 0.01 -0.01 -0.01 -0.08 0.30 -0.01 0.20 0.01 0.00 11 1 -0.06 -0.06 -0.05 0.20 0.00 -0.01 -0.13 0.23 -0.05 12 1 0.01 -0.01 0.01 0.08 -0.30 -0.01 -0.20 -0.01 0.00 13 1 -0.43 0.17 -0.03 0.20 0.00 0.01 0.12 0.21 -0.04 14 1 0.08 0.46 -0.11 -0.08 -0.30 0.01 -0.18 0.01 0.00 15 1 0.08 0.46 0.11 0.08 0.30 0.01 0.18 -0.01 0.00 16 1 -0.43 0.17 0.03 -0.20 0.00 0.01 -0.12 -0.21 -0.04 34 35 36 A" A' A" Frequencies -- 3302.7442 3307.3609 3308.8941 Red. masses -- 1.0590 1.0815 1.0757 Frc consts -- 6.8060 6.9702 6.9393 IR Inten -- 0.0039 27.4867 31.1371 Raman Activ -- 26.9229 77.4618 2.2715 Depolar (P) -- 0.7500 0.7027 0.7500 Depolar (U) -- 0.8571 0.8254 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.01 -0.04 0.00 0.01 3 6 -0.02 0.03 0.00 0.00 0.01 0.00 0.02 -0.02 0.00 4 6 0.02 -0.03 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.01 0.04 0.00 0.01 6 6 -0.02 -0.03 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 7 1 0.15 -0.25 -0.05 -0.09 0.15 0.03 0.10 -0.16 -0.03 8 1 0.02 0.00 0.00 0.64 0.00 -0.11 0.41 0.00 -0.07 9 1 -0.02 0.00 0.00 0.64 0.00 0.11 -0.41 0.00 -0.07 10 1 0.39 0.02 0.00 0.06 0.00 0.00 0.35 0.02 0.00 11 1 -0.15 0.25 -0.05 -0.09 0.15 -0.03 -0.10 0.16 -0.03 12 1 -0.39 -0.02 0.00 0.06 0.00 0.00 -0.35 -0.02 0.00 13 1 -0.16 -0.26 0.05 -0.09 -0.15 0.03 0.10 0.17 -0.03 14 1 0.39 -0.02 0.00 0.06 0.00 0.00 -0.35 0.02 0.00 15 1 -0.39 0.02 0.00 0.06 0.00 0.00 0.35 -0.02 0.00 16 1 0.16 0.26 0.05 -0.09 -0.15 -0.03 -0.10 -0.17 -0.03 37 38 39 A' A' A" Frequencies -- 3317.4000 3324.5437 3379.7020 Red. masses -- 1.0557 1.0645 1.1150 Frc consts -- 6.8453 6.9317 7.5040 IR Inten -- 30.9001 1.1127 0.0000 Raman Activ -- 0.2707 361.9040 23.5478 Depolar (P) -- 0.7030 0.0787 0.7500 Depolar (U) -- 0.8256 0.1459 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 -0.02 -0.03 0.00 0.04 -0.03 -0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 -0.01 -0.02 0.03 0.00 -0.04 -0.03 0.01 4 6 -0.02 0.03 0.01 -0.02 0.03 0.00 0.04 0.03 0.01 5 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 -0.01 -0.02 -0.03 0.00 -0.04 0.03 -0.01 7 1 0.17 -0.29 -0.06 -0.15 0.26 0.05 -0.19 0.34 0.07 8 1 0.00 0.00 0.00 -0.22 0.00 0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.22 0.00 -0.04 0.00 0.00 0.00 10 1 -0.37 -0.02 0.00 0.36 0.02 0.00 0.30 0.03 0.00 11 1 0.17 -0.29 0.06 -0.15 0.26 -0.05 0.19 -0.34 0.07 12 1 -0.37 -0.02 0.00 0.36 0.02 0.00 -0.30 -0.03 0.00 13 1 -0.17 -0.29 0.06 -0.15 -0.26 0.05 0.19 0.34 -0.07 14 1 0.36 -0.02 0.00 0.36 -0.02 0.00 0.30 -0.03 0.00 15 1 0.36 -0.02 0.00 0.36 -0.02 0.00 -0.30 0.03 0.00 16 1 -0.17 -0.29 -0.06 -0.15 -0.26 -0.05 -0.19 -0.34 -0.07 40 41 42 A" A' A' Frequencies -- 3383.8105 3396.7336 3403.5643 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5206 7.5726 7.6025 IR Inten -- 1.5941 12.6108 40.1008 Raman Activ -- 36.0489 92.0549 97.8962 Depolar (P) -- 0.7500 0.7500 0.6021 Depolar (U) -- 0.8571 0.8571 0.7516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.01 -0.04 0.02 0.01 0.04 -0.02 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.03 0.01 0.04 0.02 -0.01 0.04 0.02 0.00 4 6 0.04 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.03 0.01 -0.04 0.02 -0.01 0.04 -0.02 0.00 7 1 0.18 -0.33 -0.07 0.17 -0.31 -0.07 -0.17 0.30 0.06 8 1 0.15 0.00 -0.03 0.00 0.00 0.00 -0.13 0.00 0.02 9 1 -0.15 0.00 -0.03 0.00 0.00 0.00 -0.13 0.00 -0.02 10 1 -0.30 -0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 11 1 -0.18 0.33 -0.07 0.17 -0.31 0.07 -0.17 0.30 -0.06 12 1 0.30 0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 13 1 0.18 0.33 -0.07 -0.17 -0.31 0.07 -0.17 -0.30 0.06 14 1 0.30 -0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 15 1 -0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 16 1 -0.18 -0.33 -0.07 -0.17 -0.31 -0.07 -0.17 -0.30 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.90994 480.02940 758.05664 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21767 0.18043 0.11426 Rotational constants (GHZ): 4.53555 3.75965 2.38075 1 imaginary frequencies ignored. Zero-point vibrational energy 398761.3 (Joules/Mol) 95.30624 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.14 549.92 568.75 635.70 660.76 (Kelvin) 661.56 711.09 1235.35 1245.51 1254.83 1274.98 1411.98 1561.62 1591.22 1610.62 1627.68 1670.23 1672.82 1709.78 1724.17 1753.42 2009.59 2018.96 2039.88 2048.42 2277.72 2301.77 2404.94 2427.51 2427.58 2514.72 4750.87 4751.91 4758.55 4760.75 4772.99 4783.27 4862.63 4868.54 4887.14 4896.96 Zero-point correction= 0.151880 (Hartree/Particle) Thermal correction to Energy= 0.157509 Thermal correction to Enthalpy= 0.158453 Thermal correction to Gibbs Free Energy= 0.123035 Sum of electronic and zero-point Energies= -231.450922 Sum of electronic and thermal Energies= -231.445294 Sum of electronic and thermal Enthalpies= -231.444349 Sum of electronic and thermal Free Energies= -231.479768 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.838 21.558 74.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.061 15.596 8.941 Vibration 1 0.620 1.897 2.609 Vibration 2 0.752 1.508 1.030 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.255927D-56 -56.591883 -130.307626 Total V=0 0.185350D+14 13.267993 30.550683 Vib (Bot) 0.642830D-69 -69.191904 -159.320247 Vib (Bot) 1 0.130546D+01 0.115765 0.266558 Vib (Bot) 2 0.472315D+00 -0.325768 -0.750109 Vib (Bot) 3 0.452435D+00 -0.344444 -0.793112 Vib (Bot) 4 0.390684D+00 -0.408174 -0.939855 Vib (Bot) 5 0.370591D+00 -0.431105 -0.992656 Vib (Bot) 6 0.369967D+00 -0.431837 -0.994340 Vib (Bot) 7 0.334243D+00 -0.475938 -1.095888 Vib (V=0) 0.465556D+01 0.667972 1.538063 Vib (V=0) 1 0.189794D+01 0.278282 0.640769 Vib (V=0) 2 0.118781D+01 0.074747 0.172111 Vib (V=0) 3 0.117431D+01 0.069784 0.160683 Vib (V=0) 4 0.113453D+01 0.054818 0.126223 Vib (V=0) 5 0.112236D+01 0.050134 0.115438 Vib (V=0) 6 0.112199D+01 0.049990 0.115107 Vib (V=0) 7 0.110143D+01 0.041957 0.096609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136215D+06 5.134224 11.821987 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041845 0.000070583 0.000002189 2 6 -0.000059964 0.000015202 -0.000026973 3 6 0.000032416 -0.000096389 0.000041438 4 6 0.000032416 -0.000096389 -0.000041438 5 6 -0.000059964 0.000015202 0.000026973 6 6 0.000041845 0.000070583 -0.000002189 7 1 0.000001957 0.000007112 0.000001797 8 1 -0.000001491 0.000002279 0.000036244 9 1 -0.000001491 0.000002279 -0.000036244 10 1 -0.000015257 0.000008030 -0.000004004 11 1 0.000001957 0.000007112 -0.000001797 12 1 -0.000015257 0.000008030 0.000004004 13 1 0.000001509 -0.000005817 -0.000007179 14 1 -0.000001015 -0.000001000 -0.000002245 15 1 -0.000001015 -0.000001000 0.000002245 16 1 0.000001509 -0.000005817 0.000007179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096389 RMS 0.000032364 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 --- -0.29498 0.00199 0.01295 0.01326 0.01570 Eigenvalues --- 0.01642 0.02294 0.02722 0.03241 0.03726 Eigenvalues --- 0.04341 0.04493 0.04589 0.05868 0.06304 Eigenvalues --- 0.08688 0.08962 0.09427 0.10103 0.10706 Eigenvalues --- 0.12083 0.17016 0.17218 0.18886 0.19090 Eigenvalues --- 0.19180 0.25770 0.26393 0.32094 0.34764 Eigenvalues --- 0.46098 0.54463 0.68657 0.70914 0.88223 Eigenvalues --- 1.02248 1.02851 1.04596 1.12964 1.25073 Eigenvalues --- 1.26057 1.39799 Eigenvalue 1 is -2.95D-01 should be greater than 0.000000 Eigenvector: Z1 Z6 Z3 Z4 Y2 1 0.48032 -0.48032 -0.48028 0.48028 0.13588 Y5 Y6 Y1 Y4 Y3 1 0.13588 -0.06801 -0.06801 -0.06798 -0.06798 Angle between quadratic step and forces= 69.61 degrees. ClnCor: largest displacement from symmetrization is 1.73D-12 for atom 16. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.33D-15 for atom 7. TrRot= 0.000002 -0.000005 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.33705 0.00004 0.00000 -0.00001 -0.00001 0.33704 Y1 2.27955 0.00007 0.00000 0.00021 0.00020 2.27975 Z1 2.02159 0.00000 0.00000 0.00030 0.00030 2.02189 X2 -0.78218 -0.00006 0.00000 0.00005 0.00006 -0.78213 Y2 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00004 Z2 2.62611 -0.00003 0.00000 0.00023 0.00023 2.62634 X3 0.33705 0.00003 0.00000 -0.00003 -0.00003 0.33702 Y3 -2.27951 -0.00010 0.00000 -0.00023 -0.00023 -2.27974 Z3 2.02168 0.00004 0.00000 0.00041 0.00041 2.02209 X4 0.33705 0.00003 0.00000 -0.00003 -0.00003 0.33702 Y4 -2.27951 -0.00010 0.00000 -0.00023 -0.00023 -2.27974 Z4 -2.02168 -0.00004 0.00000 -0.00041 -0.00041 -2.02209 X5 -0.78218 -0.00006 0.00000 0.00005 0.00006 -0.78213 Y5 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00004 Z5 -2.62611 0.00003 0.00000 -0.00023 -0.00023 -2.62634 X6 0.33705 0.00004 0.00000 -0.00001 -0.00001 0.33704 Y6 2.27955 0.00007 0.00000 0.00021 0.00020 2.27975 Z6 -2.02159 0.00000 0.00000 -0.00030 -0.00030 -2.02189 X7 -0.64304 0.00000 0.00000 -0.00008 -0.00008 -0.64312 Y7 4.01338 0.00001 0.00000 0.00013 0.00013 4.01351 Z7 2.41125 0.00000 0.00000 0.00052 0.00052 2.41177 X8 -2.78865 0.00000 0.00000 0.00025 0.00025 -2.78840 Y8 -0.00006 0.00000 0.00000 0.00006 0.00005 -0.00001 Z8 2.95986 0.00004 0.00000 0.00148 0.00148 2.96134 X9 -2.78865 0.00000 0.00000 0.00025 0.00025 -2.78840 Y9 -0.00006 0.00000 0.00000 0.00006 0.00005 -0.00001 Z9 -2.95986 -0.00004 0.00000 -0.00148 -0.00148 -2.96134 X10 2.36163 -0.00002 0.00000 -0.00007 -0.00006 2.36157 Y10 2.42037 0.00001 0.00000 0.00038 0.00038 2.42075 Z10 -2.07141 0.00000 0.00000 0.00003 0.00003 -2.07139 X11 -0.64304 0.00000 0.00000 -0.00008 -0.00008 -0.64312 Y11 4.01338 0.00001 0.00000 0.00013 0.00013 4.01351 Z11 -2.41125 0.00000 0.00000 -0.00052 -0.00052 -2.41177 X12 2.36163 -0.00002 0.00000 -0.00007 -0.00006 2.36157 Y12 2.42037 0.00001 0.00000 0.00038 0.00038 2.42075 Z12 2.07141 0.00000 0.00000 -0.00003 -0.00003 2.07139 X13 -0.64305 0.00000 0.00000 -0.00009 -0.00009 -0.64315 Y13 -4.01333 -0.00001 0.00000 -0.00020 -0.00020 -4.01353 Z13 2.41143 -0.00001 0.00000 0.00034 0.00034 2.41177 X14 2.36159 0.00000 0.00000 -0.00004 -0.00004 2.36155 Y14 -2.42045 0.00000 0.00000 -0.00031 -0.00031 -2.42077 Z14 2.07142 0.00000 0.00000 -0.00006 -0.00006 2.07136 X15 2.36159 0.00000 0.00000 -0.00004 -0.00004 2.36155 Y15 -2.42045 0.00000 0.00000 -0.00031 -0.00031 -2.42077 Z15 -2.07142 0.00000 0.00000 0.00006 0.00006 -2.07136 X16 -0.64305 0.00000 0.00000 -0.00009 -0.00009 -0.64315 Y16 -4.01333 -0.00001 0.00000 -0.00020 -0.00020 -4.01353 Z16 -2.41143 0.00001 0.00000 -0.00034 -0.00034 -2.41177 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001480 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-1.047490D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RHF|3-21G|C6H10|MKN112|15-Oct-2015 |0||# freq rhf/3-21g geom=connectivity||Title Card Required||0,1|C,0.1 7835986,1.20628428,1.06977895|C,-0.41391245,-0.00001444,1.38967873|C,0 .17835986,-1.20626213,1.06982893|C,0.17835986,-1.20626213,-1.06982893| C,-0.41391245,-0.00001444,-1.38967873|C,0.17835986,1.20628428,-1.06977 895|H,-0.34028379,2.12378968,1.2759768|H,-1.47568928,-0.00003169,1.566 28822|H,-1.47568928,-0.00003169,-1.56628822|H,1.24972113,1.28080546,-1 .0961447|H,-0.34028379,2.12378968,-1.2759768|H,1.24972113,1.28080546,1 .0961447|H,-0.34029003,-2.12376046,1.27607369|H,1.2496984,-1.28084919, 1.09615059|H,1.2496984,-1.28084919,-1.09615059|H,-0.34029003,-2.123760 46,-1.27607369||Version=EM64W-G09RevD.01|State=1-A'|HF=-231.6028024|RM SD=7.200e-009|RMSF=3.236e-005|ZeroPoint=0.1518802|Thermal=0.1575089|Di pole=0.0623323,0.000013,0.|DipoleDeriv=0.0648153,-0.0345545,0.1818282, 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IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 15:23:21 2015.