Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4364. 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 26-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Tutorial\Tu torial Chair and Boat\chair\freezenewfreq3.chk Default route: MaxDisk=10GB --------------------------------------------------------- # freq hf/3-21g geom=connectivity integral=grid=ultrafine --------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=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 -0.95014 -1.21003 0.25629 C -1.40941 0.00479 -0.27363 H -1.29573 -2.12552 -0.1928 H -0.82304 -1.28179 1.32162 H -1.80666 0.00177 -1.27341 C -0.97921 1.20262 0.258 H -1.29366 2.12512 -0.19776 H -0.80304 1.27559 1.3146 C 0.95214 -1.2085 -0.2563 C 1.40944 0.00702 0.27362 H 1.29913 -2.12344 0.19281 H 0.825 -1.2804 -1.3216 H 1.80677 0.00464 1.27337 C 0.97719 1.20411 -0.258 H 1.29015 2.12707 0.19783 H 0.80101 1.27694 -1.31462 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 -0.950143 -1.210031 0.256289 2 6 0 -1.409411 0.004793 -0.273628 3 1 0 -1.295725 -2.125519 -0.192801 4 1 0 -0.823038 -1.281791 1.321617 5 1 0 -1.806659 0.001774 -1.273407 6 6 0 -0.979208 1.202616 0.258002 7 1 0 -1.293663 2.125115 -0.197757 8 1 0 -0.803038 1.275593 1.314604 9 6 0 0.952145 -1.208500 -0.256296 10 6 0 1.409439 0.007019 0.273623 11 1 0 1.299129 -2.123442 0.192813 12 1 0 0.825004 -1.280396 -1.321602 13 1 0 1.806775 0.004639 1.273367 14 6 0 0.977188 1.204105 -0.257996 15 1 0 1.290147 2.127072 0.197826 16 1 0 0.801013 1.276937 -1.314615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402689 0.000000 3 H 1.076674 2.134874 0.000000 4 H 1.075281 2.131651 1.796878 0.000000 5 H 2.131211 1.075813 2.440110 3.057646 0.000000 6 C 2.412823 1.379306 3.373409 2.707018 2.114689 7 H 3.383395 2.124834 4.250638 3.759919 2.434906 8 H 2.705549 2.122522 3.752676 2.557472 3.054123 9 C 1.970138 2.655056 2.428554 2.376227 3.179666 10 C 2.655021 2.871481 3.476087 2.782674 3.568839 11 H 2.428492 3.476081 2.623351 2.546796 4.038845 12 H 2.376097 2.782547 2.546746 3.114908 2.927787 13 H 3.179695 3.568899 4.038901 2.927993 4.420743 14 C 3.131636 2.671038 4.031970 3.451908 3.197884 15 H 4.019773 3.466114 4.992380 4.165190 4.033810 16 H 3.423346 2.754628 4.151082 4.016759 2.903049 6 7 8 9 10 6 C 0.000000 7 H 1.075919 0.000000 8 H 1.073671 1.802674 0.000000 9 C 3.131790 4.019959 3.423319 0.000000 10 C 2.671204 3.466307 2.754628 1.402647 0.000000 11 H 4.032088 4.992530 4.151020 1.076669 2.134845 12 H 3.451909 4.165247 4.016613 1.075272 2.131605 13 H 3.198096 4.034022 2.903127 2.131189 1.075811 14 C 2.023300 2.451255 2.376423 2.412736 1.379303 15 H 2.451166 2.613917 2.520642 3.383269 2.124759 16 H 2.376518 2.520803 3.079898 2.705601 2.122586 11 12 13 14 15 11 H 0.000000 12 H 1.796934 0.000000 13 H 2.440088 3.057621 0.000000 14 C 3.373344 2.706873 2.114712 0.000000 15 H 4.250527 3.759768 2.434834 1.075911 0.000000 16 H 3.752738 2.557455 3.054169 1.073679 1.802626 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950143 1.210031 -0.256289 2 6 0 -1.409411 -0.004793 0.273628 3 1 0 -1.295725 2.125519 0.192801 4 1 0 -0.823038 1.281791 -1.321617 5 1 0 -1.806659 -0.001774 1.273407 6 6 0 -0.979208 -1.202616 -0.258002 7 1 0 -1.293663 -2.125115 0.197757 8 1 0 -0.803038 -1.275593 -1.314604 9 6 0 0.952145 1.208500 0.256296 10 6 0 1.409439 -0.007019 -0.273623 11 1 0 1.299129 2.123442 -0.192813 12 1 0 0.825004 1.280396 1.321602 13 1 0 1.806775 -0.004638 -1.273367 14 6 0 0.977188 -1.204105 0.257996 15 1 0 1.290147 -2.127072 -0.197826 16 1 0 0.801013 -1.276937 1.314615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931394 4.0838157 2.4892613 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 232.2751666559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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. Keep R1 ints in memory in canonical form, NReq=4724663. 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) = -231.619679463 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700635. 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= 2.78D+01 3.47D+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= 2.52D+00 5.34D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.83D-01 1.66D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.77D-03 2.67D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.38D-04 3.67D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.38D-05 2.07D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 1.29D-06 6.13D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.79D-08 3.54D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.45D-09 9.51D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 9.34D-11 2.29D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.30D-12 2.76D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 2.96D-14 4.24D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 32 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= 1.55D+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 canonical form, NReq=4701003. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.87D-02 1.04D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.02D-03 1.48D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.96D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.41D-07 8.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.20D-09 7.29D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.83D-12 4.36D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-14 2.38D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 297 with 51 vectors. Isotropic polarizability for W= 0.000000 61.34 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 -- -11.17143 -11.17107 -11.16898 -11.16860 -11.15015 Alpha occ. eigenvalues -- -11.15013 -1.10219 -1.03116 -0.95770 -0.87084 Alpha occ. eigenvalues -- -0.76568 -0.74773 -0.65496 -0.62985 -0.60735 Alpha occ. eigenvalues -- -0.57126 -0.52874 -0.50943 -0.50927 -0.50052 Alpha occ. eigenvalues -- -0.47829 -0.34321 -0.27840 Alpha virt. eigenvalues -- 0.14082 0.21442 0.27986 0.28794 0.30934 Alpha virt. eigenvalues -- 0.32795 0.33115 0.34450 0.37742 0.37987 Alpha virt. eigenvalues -- 0.38417 0.38843 0.41862 0.52815 0.53940 Alpha virt. eigenvalues -- 0.57188 0.57194 0.87992 0.88982 0.89545 Alpha virt. eigenvalues -- 0.93719 0.98040 0.98200 1.06886 1.07082 Alpha virt. eigenvalues -- 1.07478 1.09188 1.12012 1.15191 1.20079 Alpha virt. eigenvalues -- 1.26217 1.28707 1.29469 1.31583 1.33103 Alpha virt. eigenvalues -- 1.34233 1.38413 1.40650 1.42032 1.43423 Alpha virt. eigenvalues -- 1.45884 1.48593 1.61276 1.62406 1.67970 Alpha virt. eigenvalues -- 1.78051 1.97436 2.00381 2.28393 2.31966 Alpha virt. eigenvalues -- 2.76226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.380365 0.418567 0.386703 0.395395 -0.041957 -0.113651 2 C 0.418567 5.309241 -0.043589 -0.049110 0.407899 0.456311 3 H 0.386703 -0.043589 0.474052 -0.024175 -0.002412 0.003468 4 H 0.395395 -0.049110 -0.024175 0.478272 0.002266 0.000656 5 H -0.041957 0.407899 -0.002412 0.002266 0.469227 -0.043160 6 C -0.113651 0.456311 0.003468 0.000656 -0.043160 5.388111 7 H 0.003380 -0.044886 -0.000062 -0.000045 -0.002412 0.387909 8 H 0.000406 -0.049698 -0.000045 0.001862 0.002299 0.398827 9 C 0.122524 -0.060907 -0.012963 -0.023366 0.000334 -0.018204 10 C -0.060920 -0.054225 0.001263 -0.006194 0.000006 -0.056781 11 H -0.012966 0.001262 -0.000294 -0.000569 -0.000019 0.000204 12 H -0.023377 -0.006198 -0.000569 0.001060 0.000402 0.000456 13 H 0.000334 0.000005 -0.000019 0.000402 0.000004 0.000145 14 C -0.018214 -0.056797 0.000204 0.000456 0.000145 0.061745 15 H 0.000179 0.001129 0.000000 -0.000011 -0.000017 -0.009329 16 H 0.000489 -0.007361 -0.000013 -0.000006 0.000432 -0.021568 7 8 9 10 11 12 1 C 0.003380 0.000406 0.122524 -0.060920 -0.012966 -0.023377 2 C -0.044886 -0.049698 -0.060907 -0.054225 0.001262 -0.006198 3 H -0.000062 -0.000045 -0.012963 0.001263 -0.000294 -0.000569 4 H -0.000045 0.001862 -0.023366 -0.006194 -0.000569 0.001060 5 H -0.002412 0.002299 0.000334 0.000006 -0.000019 0.000402 6 C 0.387909 0.398827 -0.018204 -0.056781 0.000204 0.000456 7 H 0.469940 -0.024127 0.000179 0.001128 0.000000 -0.000011 8 H -0.024127 0.472054 0.000489 -0.007357 -0.000013 -0.000006 9 C 0.000179 0.000489 5.380352 0.418543 0.386707 0.395402 10 C 0.001128 -0.007357 0.418543 5.309256 -0.043591 -0.049115 11 H 0.000000 -0.000013 0.386707 -0.043591 0.474036 -0.024165 12 H -0.000011 -0.000006 0.395402 -0.049115 -0.024165 0.478258 13 H -0.000017 0.000431 -0.041959 0.407906 -0.002411 0.002266 14 C -0.009326 -0.021571 -0.113680 0.456335 0.003469 0.000658 15 H -0.000392 -0.000665 0.003382 -0.044896 -0.000062 -0.000045 16 H -0.000664 0.001008 0.000405 -0.049685 -0.000045 0.001862 13 14 15 16 1 C 0.000334 -0.018214 0.000179 0.000489 2 C 0.000005 -0.056797 0.001129 -0.007361 3 H -0.000019 0.000204 0.000000 -0.000013 4 H 0.000402 0.000456 -0.000011 -0.000006 5 H 0.000004 0.000145 -0.000017 0.000432 6 C 0.000145 0.061745 -0.009329 -0.021568 7 H -0.000017 -0.009326 -0.000392 -0.000664 8 H 0.000431 -0.021571 -0.000665 0.001008 9 C -0.041959 -0.113680 0.003382 0.000405 10 C 0.407906 0.456335 -0.044896 -0.049685 11 H -0.002411 0.003469 -0.000062 -0.000045 12 H 0.002266 0.000658 -0.000045 0.001862 13 H 0.469212 -0.043153 -0.002414 0.002298 14 C -0.043153 5.388119 0.387905 0.398828 15 H -0.002414 0.387905 0.469971 -0.024134 16 H 0.002298 0.398828 -0.024134 0.472060 Mulliken charges: 1 1 C -0.437255 2 C -0.221645 3 H 0.218451 4 H 0.223108 5 H 0.206965 6 C -0.435137 7 H 0.219407 8 H 0.226104 9 C -0.437239 10 C -0.221674 11 H 0.218457 12 H 0.223122 13 H 0.206968 14 C -0.435124 15 H 0.219399 16 H 0.226093 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004303 2 C -0.014680 6 C 0.010374 9 C 0.004340 10 C -0.014706 14 C 0.010368 APT charges: 1 1 C 0.091550 2 C -0.219950 3 H 0.013200 4 H -0.013842 5 H 0.028127 6 C 0.082714 7 H 0.025153 8 H -0.006987 9 C 0.091652 10 C -0.220005 11 H 0.013202 12 H -0.013830 13 H 0.028134 14 C 0.082756 15 H 0.025127 16 H -0.007001 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.090908 2 C -0.191823 6 C 0.100880 9 C 0.091023 10 C -0.191871 14 C 0.100882 Electronic spatial extent (au): = 566.9929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0465 Z= 0.0000 Tot= 0.0465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4091 YY= -35.6585 ZZ= -36.9226 XY= 0.0074 XZ= -2.0509 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3382 ZZ= 2.0742 XY= 0.0074 XZ= -2.0509 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0011 YYY= -0.6538 ZZZ= 0.0002 XYY= -0.0022 XXY= 0.4141 XXZ= -0.0004 XZZ= 0.0001 YZZ= -0.0970 YYZ= -0.0003 XYZ= 0.0911 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -400.0925 YYYY= -308.5108 ZZZZ= -86.4079 XXXY= 0.0500 XXXZ= -13.2529 YYYX= 0.0169 YYYZ= 0.0081 ZZZX= -2.6794 ZZZY= 0.0016 XXYY= -110.9075 XXZZ= -72.8269 YYZZ= -68.8692 XXYZ= 0.0033 YYXZ= -4.0136 ZZXY= 0.0009 N-N= 2.322751666559D+02 E-N=-1.002900284931D+03 KE= 2.312444759740D+02 Exact polarizability: 64.028 0.006 70.441 -6.259 0.005 49.557 Approx polarizability: 63.936 0.005 68.372 -7.705 0.006 45.792 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -797.0807 -37.6811 -25.0926 -0.0010 -0.0006 -0.0006 Low frequencies --- 0.4133 210.7783 411.3838 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.6751929 2.5726124 0.4581184 Diagonal vibrational hyperpolarizability: -0.0243734 9.2460812 0.0000592 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 -- -797.0802 209.6394 411.3836 Red. masses -- 9.9606 2.2069 6.7390 Frc consts -- 3.7285 0.0571 0.6720 IR Inten -- 6.4966 1.5577 0.0851 Raman Activ -- 9.0336 0.0223 14.2165 Depolar (P) -- 0.2658 0.7112 0.4766 Depolar (U) -- 0.4200 0.8312 0.6455 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 2 6 0.00 -0.13 0.01 0.00 -0.06 0.00 0.20 0.00 0.01 3 1 -0.01 -0.02 -0.05 -0.01 -0.05 0.33 0.23 -0.02 0.01 4 1 -0.17 0.04 -0.03 -0.18 0.20 0.15 0.16 0.01 0.02 5 1 -0.02 -0.05 0.00 0.00 -0.21 0.00 0.27 0.00 0.04 6 6 -0.43 0.06 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 -0.02 -0.02 0.03 0.02 -0.05 -0.33 0.25 0.01 0.02 8 1 0.21 0.05 0.07 0.16 0.20 -0.15 0.14 -0.02 0.00 9 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 10 6 0.00 -0.13 -0.01 0.00 -0.06 0.00 -0.20 0.00 -0.01 11 1 0.01 -0.02 0.05 0.01 -0.05 -0.33 -0.23 -0.02 -0.01 12 1 0.17 0.04 0.03 0.18 0.20 -0.15 -0.16 0.01 -0.02 13 1 0.02 -0.05 0.00 0.00 -0.21 0.00 -0.27 0.00 -0.04 14 6 0.43 0.06 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 15 1 0.02 -0.02 -0.03 -0.02 -0.05 0.33 -0.25 0.01 -0.02 16 1 -0.21 0.05 -0.07 -0.16 0.20 0.15 -0.14 -0.02 0.00 4 5 6 A A A Frequencies -- 419.9912 423.4314 496.1265 Red. masses -- 2.3856 3.2123 1.7998 Frc consts -- 0.2479 0.3393 0.2610 IR Inten -- 5.5348 0.8411 0.0032 Raman Activ -- 5.5945 10.5822 3.8859 Depolar (P) -- 0.7500 0.7500 0.5204 Depolar (U) -- 0.8571 0.8571 0.6845 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.11 -0.04 -0.17 0.08 -0.07 0.00 0.09 0.06 2 6 0.08 -0.05 0.13 0.05 0.09 0.10 0.00 0.00 -0.11 3 1 0.06 -0.04 -0.18 -0.09 0.12 -0.09 -0.04 -0.04 0.29 4 1 -0.04 -0.31 -0.06 -0.29 -0.03 -0.09 -0.04 0.36 0.07 5 1 0.34 -0.05 0.23 0.23 0.07 0.17 -0.10 0.00 -0.15 6 6 -0.12 -0.02 -0.07 0.11 0.17 -0.01 0.00 -0.09 0.06 7 1 -0.05 -0.07 -0.13 0.15 0.09 -0.16 -0.06 0.03 0.28 8 1 -0.27 0.12 -0.11 0.06 0.35 -0.04 -0.01 -0.35 0.08 9 6 0.04 0.11 -0.04 -0.17 -0.08 -0.07 0.00 0.09 -0.06 10 6 0.08 0.05 0.13 0.05 -0.09 0.10 0.00 0.00 0.11 11 1 0.06 0.04 -0.18 -0.09 -0.12 -0.09 0.04 -0.04 -0.29 12 1 -0.04 0.32 -0.06 -0.29 0.03 -0.09 0.04 0.36 -0.07 13 1 0.34 0.05 0.23 0.23 -0.07 0.17 0.10 0.00 0.15 14 6 -0.12 0.02 -0.07 0.11 -0.17 -0.01 0.00 -0.09 -0.06 15 1 -0.05 0.07 -0.13 0.16 -0.09 -0.16 0.06 0.03 -0.28 16 1 -0.27 -0.12 -0.11 0.06 -0.35 -0.04 0.01 -0.35 -0.08 7 8 9 A A A Frequencies -- 532.6619 580.1835 876.3999 Red. masses -- 1.5660 2.6415 1.5802 Frc consts -- 0.2618 0.5239 0.7151 IR Inten -- 1.3342 0.0215 187.1613 Raman Activ -- 0.0379 38.5267 0.3445 Depolar (P) -- 0.7500 0.7486 0.7498 Depolar (U) -- 0.8571 0.8562 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.07 0.05 -0.08 -0.04 0.02 -0.01 2 6 0.10 0.00 -0.04 0.21 0.00 -0.02 0.14 0.00 0.02 3 1 0.00 -0.03 0.24 -0.08 -0.01 0.01 -0.25 -0.05 -0.03 4 1 -0.20 0.28 -0.01 -0.09 0.10 -0.08 0.02 0.02 0.00 5 1 0.37 0.00 0.07 0.58 0.00 0.13 -0.33 0.02 -0.18 6 6 -0.04 -0.06 0.00 -0.07 -0.05 -0.09 -0.04 -0.02 0.02 7 1 0.00 0.04 0.23 -0.05 0.01 0.03 -0.41 0.01 -0.17 8 1 -0.18 -0.25 -0.01 -0.13 -0.12 -0.09 0.22 0.07 0.05 9 6 -0.05 -0.07 0.00 0.07 0.05 0.08 -0.04 -0.02 -0.01 10 6 0.10 0.00 -0.04 -0.21 0.00 0.02 0.15 0.00 0.02 11 1 0.00 0.03 0.24 0.08 -0.01 -0.01 -0.26 0.05 -0.03 12 1 -0.20 -0.28 -0.01 0.09 0.10 0.08 0.02 -0.01 0.00 13 1 0.37 -0.01 0.07 -0.58 0.00 -0.13 -0.34 -0.02 -0.18 14 6 -0.04 0.06 0.00 0.07 -0.05 0.09 -0.04 0.03 0.02 15 1 0.00 -0.04 0.23 0.05 0.01 -0.03 -0.42 -0.01 -0.18 16 1 -0.18 0.26 -0.01 0.13 -0.12 0.09 0.22 -0.07 0.06 10 11 12 A A A Frequencies -- 877.4171 914.2737 916.9498 Red. masses -- 1.4005 1.1830 1.1939 Frc consts -- 0.6353 0.5826 0.5915 IR Inten -- 0.0779 5.6467 30.4400 Raman Activ -- 9.2860 0.5733 0.4570 Depolar (P) -- 0.6995 0.7500 0.3947 Depolar (U) -- 0.8232 0.8571 0.5660 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.01 0.03 -0.03 -0.05 -0.02 0.05 -0.01 2 6 -0.11 0.00 -0.05 -0.03 -0.02 0.01 -0.01 -0.06 0.00 3 1 0.28 -0.02 0.15 0.28 -0.11 0.29 -0.41 0.00 -0.18 4 1 -0.10 0.07 -0.02 -0.33 0.21 -0.08 -0.16 -0.04 -0.04 5 1 0.43 0.00 0.17 0.03 0.07 0.03 0.00 -0.12 0.01 6 6 0.00 0.03 -0.02 -0.01 -0.02 0.04 0.02 0.03 0.01 7 1 0.32 0.02 0.17 -0.10 -0.11 -0.22 0.43 -0.03 0.16 8 1 -0.16 -0.05 -0.05 0.21 0.19 0.06 0.18 -0.03 0.05 9 6 -0.01 -0.04 0.01 0.03 0.03 -0.05 0.02 0.05 0.01 10 6 0.11 0.00 0.05 -0.03 0.02 0.01 0.01 -0.06 0.00 11 1 -0.28 -0.02 -0.15 0.27 0.11 0.29 0.41 0.00 0.18 12 1 0.10 0.07 0.02 -0.33 -0.21 -0.08 0.16 -0.04 0.04 13 1 -0.42 0.00 -0.16 0.03 -0.07 0.03 0.00 -0.12 -0.01 14 6 0.00 0.03 0.02 -0.01 0.02 0.04 -0.02 0.03 -0.01 15 1 -0.31 0.02 -0.16 -0.10 0.11 -0.22 -0.43 -0.03 -0.16 16 1 0.16 -0.05 0.04 0.21 -0.19 0.06 -0.18 -0.03 -0.05 13 14 15 A A A Frequencies -- 1023.6950 1083.9424 1096.4049 Red. masses -- 1.3028 1.9653 1.2786 Frc consts -- 0.8044 1.3605 0.9056 IR Inten -- 2.5303 0.0181 28.8603 Raman Activ -- 0.6135 44.0797 0.3542 Depolar (P) -- 0.3109 0.1310 0.7499 Depolar (U) -- 0.4744 0.2317 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.09 0.03 0.12 0.01 0.01 -0.06 -0.01 2 6 0.01 -0.02 0.00 -0.10 -0.01 0.01 0.04 0.00 0.03 3 1 0.01 -0.16 0.24 -0.11 0.21 -0.24 0.15 -0.10 0.16 4 1 -0.21 0.31 -0.09 0.04 -0.04 -0.01 -0.28 0.00 -0.04 5 1 0.00 0.20 0.00 0.31 0.02 0.18 -0.39 -0.07 -0.15 6 6 0.00 -0.01 0.07 0.03 -0.13 0.02 0.01 0.07 -0.03 7 1 0.04 -0.16 -0.21 -0.16 -0.24 -0.32 0.08 0.18 0.25 8 1 0.22 0.30 0.09 -0.08 0.13 -0.02 -0.20 -0.16 -0.05 9 6 0.00 -0.02 0.09 -0.03 0.12 -0.01 0.01 0.06 -0.01 10 6 -0.01 -0.02 0.00 0.10 -0.01 -0.01 0.04 0.00 0.03 11 1 -0.01 -0.16 -0.24 0.11 0.21 0.24 0.15 0.10 0.16 12 1 0.21 0.31 0.09 -0.04 -0.04 0.01 -0.28 0.00 -0.04 13 1 0.00 0.20 0.00 -0.31 0.02 -0.18 -0.39 0.07 -0.15 14 6 0.00 -0.01 -0.07 -0.03 -0.13 -0.02 0.01 -0.07 -0.03 15 1 -0.04 -0.16 0.21 0.16 -0.24 0.32 0.08 -0.19 0.25 16 1 -0.22 0.30 -0.09 0.08 0.13 0.02 -0.20 0.16 -0.05 16 17 18 A A A Frequencies -- 1113.2251 1132.7436 1148.9202 Red. masses -- 1.0540 1.7076 1.0318 Frc consts -- 0.7696 1.2909 0.8025 IR Inten -- 3.1329 5.1565 2.6911 Raman Activ -- 3.4282 0.0040 0.0364 Depolar (P) -- 0.7500 0.7485 0.5404 Depolar (U) -- 0.8571 0.8561 0.7016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 0.01 -0.12 0.02 -0.01 0.01 -0.01 2 6 -0.01 0.00 -0.01 -0.01 0.01 -0.07 -0.01 0.00 0.00 3 1 0.24 0.18 -0.12 -0.31 -0.28 0.10 0.22 0.11 -0.05 4 1 -0.19 -0.24 -0.02 0.05 0.02 0.04 -0.34 -0.16 -0.07 5 1 0.10 -0.26 0.04 0.33 0.03 0.06 0.09 -0.15 0.04 6 6 0.01 0.00 -0.02 0.02 0.10 0.02 0.02 0.01 0.01 7 1 -0.28 0.13 0.05 -0.32 0.24 0.07 -0.25 0.11 0.03 8 1 0.27 -0.22 0.04 0.06 -0.01 0.04 0.39 -0.16 0.09 9 6 -0.01 -0.02 0.03 0.01 0.12 0.02 0.01 0.01 0.01 10 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.07 0.01 0.00 0.00 11 1 0.24 -0.18 -0.12 -0.31 0.28 0.11 -0.22 0.12 0.05 12 1 -0.19 0.24 -0.02 0.05 -0.02 0.04 0.34 -0.16 0.07 13 1 0.10 0.26 0.04 0.33 -0.03 0.06 -0.09 -0.15 -0.04 14 6 0.01 0.00 -0.02 0.02 -0.10 0.02 -0.02 0.01 -0.01 15 1 -0.28 -0.13 0.05 -0.32 -0.24 0.07 0.25 0.11 -0.03 16 1 0.27 0.22 0.04 0.06 0.01 0.04 -0.39 -0.16 -0.09 19 20 21 A A A Frequencies -- 1170.7235 1230.0918 1254.7742 Red. masses -- 1.2494 1.1818 1.2436 Frc consts -- 1.0089 1.0536 1.1536 IR Inten -- 0.8617 0.0430 3.5803 Raman Activ -- 22.1930 17.2091 5.2249 Depolar (P) -- 0.7025 0.1319 0.7500 Depolar (U) -- 0.8253 0.2330 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.02 -0.03 -0.03 0.05 0.03 0.00 0.01 2 6 0.03 0.00 0.05 0.01 0.01 -0.04 0.01 0.02 0.00 3 1 0.45 0.22 0.00 -0.04 -0.02 0.01 -0.23 -0.07 -0.04 4 1 0.13 0.00 0.00 0.47 -0.02 0.12 -0.17 -0.03 -0.02 5 1 -0.21 -0.02 -0.05 0.25 0.04 0.06 0.02 -0.01 0.00 6 6 -0.03 -0.05 -0.02 -0.03 0.02 0.03 -0.09 0.03 -0.03 7 1 0.36 -0.17 0.01 0.02 -0.01 0.00 0.40 -0.05 0.13 8 1 0.13 -0.02 0.00 0.42 0.05 0.12 0.46 -0.06 0.08 9 6 0.03 0.05 0.02 0.03 -0.03 -0.05 0.03 0.00 0.01 10 6 -0.03 0.00 -0.05 -0.01 0.01 0.04 0.01 -0.02 0.00 11 1 -0.45 0.22 0.00 0.04 -0.02 -0.01 -0.23 0.07 -0.04 12 1 -0.13 0.00 0.00 -0.47 -0.02 -0.12 -0.17 0.03 -0.02 13 1 0.21 -0.02 0.05 -0.25 0.04 -0.06 0.02 0.01 0.00 14 6 0.03 -0.05 0.02 0.03 0.02 -0.03 -0.09 -0.03 -0.03 15 1 -0.36 -0.17 -0.01 -0.02 -0.01 0.00 0.40 0.05 0.13 16 1 -0.13 -0.02 0.00 -0.42 0.05 -0.12 0.46 0.06 0.08 22 23 24 A A A Frequencies -- 1282.1973 1363.3532 1396.2728 Red. masses -- 1.3189 1.4743 1.7602 Frc consts -- 1.2775 1.6146 2.0218 IR Inten -- 4.1735 2.0135 0.7860 Raman Activ -- 2.2556 2.1399 23.2658 Depolar (P) -- 0.7500 0.5513 0.2025 Depolar (U) -- 0.8571 0.7107 0.3367 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.05 0.03 0.00 -0.04 0.08 -0.03 0.01 0.04 2 6 -0.02 0.01 -0.02 0.02 0.09 -0.05 0.06 -0.04 -0.13 3 1 -0.35 -0.01 -0.16 -0.07 -0.02 -0.03 0.17 0.12 -0.05 4 1 -0.49 -0.11 -0.06 -0.29 -0.31 0.02 -0.10 -0.25 0.01 5 1 -0.02 -0.01 -0.01 0.00 0.47 -0.06 0.02 -0.26 -0.15 6 6 0.04 -0.03 0.02 -0.02 -0.05 -0.02 -0.02 0.03 0.10 7 1 -0.08 -0.05 -0.09 0.19 -0.14 -0.06 0.04 -0.04 -0.04 8 1 -0.25 0.06 -0.05 0.09 -0.04 -0.01 -0.24 0.43 0.03 9 6 0.09 -0.05 0.03 0.00 -0.04 -0.08 0.03 0.01 -0.04 10 6 -0.02 -0.01 -0.02 -0.02 0.09 0.05 -0.06 -0.04 0.13 11 1 -0.35 0.01 -0.16 0.07 -0.02 0.03 -0.17 0.12 0.05 12 1 -0.49 0.11 -0.06 0.29 -0.31 -0.02 0.10 -0.25 -0.01 13 1 -0.02 0.01 -0.01 0.00 0.47 0.06 -0.02 -0.27 0.15 14 6 0.04 0.03 0.02 0.02 -0.05 0.02 0.02 0.03 -0.10 15 1 -0.08 0.05 -0.09 -0.19 -0.14 0.06 -0.04 -0.04 0.04 16 1 -0.25 -0.06 -0.05 -0.09 -0.04 0.01 0.24 0.43 -0.03 25 26 27 A A A Frequencies -- 1401.7517 1423.9683 1574.8976 Red. masses -- 1.5813 1.6207 1.4044 Frc consts -- 1.8307 1.9362 2.0523 IR Inten -- 0.3533 0.6987 4.4608 Raman Activ -- 15.1391 10.4564 0.5403 Depolar (P) -- 0.7500 0.7500 0.1023 Depolar (U) -- 0.8571 0.8571 0.1856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 0.08 0.01 -0.01 -0.02 0.02 -0.01 -0.03 2 6 0.04 0.06 -0.08 -0.05 0.04 0.10 0.00 0.12 0.00 3 1 0.20 0.05 0.04 -0.12 -0.07 0.03 -0.12 -0.18 0.19 4 1 -0.13 -0.37 0.06 0.02 0.12 0.00 0.00 -0.12 -0.03 5 1 0.02 0.48 -0.10 -0.02 0.46 0.12 -0.01 -0.50 0.01 6 6 0.00 -0.03 0.00 0.05 -0.05 -0.09 -0.02 -0.01 0.02 7 1 0.09 -0.09 -0.07 -0.16 0.03 -0.04 0.13 -0.20 -0.23 8 1 -0.02 0.06 -0.01 0.13 -0.41 -0.06 0.00 -0.17 0.03 9 6 -0.05 0.05 0.08 0.01 0.01 -0.02 -0.02 -0.01 0.03 10 6 0.04 -0.06 -0.08 -0.05 -0.04 0.10 0.00 0.12 0.00 11 1 0.20 -0.05 0.04 -0.12 0.07 0.03 0.11 -0.18 -0.19 12 1 -0.13 0.37 0.06 0.02 -0.12 0.00 0.00 -0.12 0.03 13 1 0.02 -0.48 -0.10 -0.02 -0.46 0.12 0.01 -0.50 -0.01 14 6 0.00 0.03 0.00 0.05 0.05 -0.09 0.02 -0.01 -0.02 15 1 0.09 0.09 -0.07 -0.16 -0.03 -0.04 -0.13 -0.20 0.23 16 1 -0.02 -0.06 -0.01 0.13 0.41 -0.06 0.00 -0.17 -0.03 28 29 30 A A A Frequencies -- 1606.3357 1673.0180 1677.3139 Red. masses -- 1.2505 1.2832 1.2229 Frc consts -- 1.9011 2.1162 2.0270 IR Inten -- 0.1585 0.1978 11.5658 Raman Activ -- 16.9886 7.7432 0.5574 Depolar (P) -- 0.7500 0.7109 0.7500 Depolar (U) -- 0.8571 0.8310 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.00 -0.08 0.04 -0.01 -0.07 0.04 2 6 0.00 -0.10 0.00 0.01 0.06 -0.01 0.02 0.02 -0.02 3 1 0.06 0.18 -0.27 0.02 0.16 -0.44 0.07 0.16 -0.37 4 1 -0.09 0.22 0.01 -0.13 0.47 0.05 -0.09 0.39 0.05 5 1 0.00 0.30 0.00 0.01 -0.14 -0.01 0.01 -0.05 -0.03 6 6 0.00 0.00 -0.02 -0.01 -0.02 0.00 -0.01 0.04 0.03 7 1 -0.08 0.20 0.31 0.04 -0.04 0.00 0.07 -0.13 -0.26 8 1 0.08 0.28 -0.01 0.03 0.03 0.01 -0.06 -0.26 0.03 9 6 0.01 0.00 0.02 0.00 -0.08 -0.04 -0.01 0.07 0.04 10 6 0.00 0.10 0.00 -0.01 0.06 0.01 0.02 -0.02 -0.02 11 1 0.06 -0.18 -0.27 -0.02 0.16 0.44 0.07 -0.16 -0.37 12 1 -0.09 -0.22 0.01 0.13 0.47 -0.05 -0.09 -0.39 0.05 13 1 0.00 -0.30 0.00 -0.01 -0.14 0.01 0.01 0.05 -0.03 14 6 0.00 0.00 -0.02 0.01 -0.02 0.00 -0.01 -0.04 0.03 15 1 -0.08 -0.20 0.31 -0.04 -0.04 0.00 0.07 0.13 -0.26 16 1 0.08 -0.28 -0.01 -0.03 0.03 -0.01 -0.06 0.25 0.03 31 32 33 A A A Frequencies -- 1686.8361 1732.3881 3291.6592 Red. masses -- 1.3517 2.4618 1.0582 Frc consts -- 2.2660 4.3531 6.7552 IR Inten -- 0.0624 0.3280 12.7716 Raman Activ -- 12.4359 1.9330 27.3165 Depolar (P) -- 0.6926 0.7500 0.7499 Depolar (U) -- 0.8184 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.02 0.09 -0.02 0.01 -0.04 0.02 2 6 0.02 -0.06 -0.02 0.01 -0.19 -0.01 0.00 0.00 0.01 3 1 0.06 0.08 -0.09 0.00 0.02 0.13 -0.16 0.45 0.23 4 1 0.01 0.05 0.02 0.01 -0.23 -0.04 0.06 0.02 -0.44 5 1 0.02 0.14 -0.03 0.01 0.32 -0.02 0.04 0.00 -0.11 6 6 0.00 0.09 0.05 -0.03 0.13 0.04 0.00 0.00 0.00 7 1 0.04 -0.16 -0.43 0.06 -0.06 -0.30 0.00 0.00 0.00 8 1 -0.13 -0.46 0.06 -0.06 -0.39 0.08 0.00 0.00 0.03 9 6 0.02 0.00 -0.01 0.02 -0.09 -0.02 0.01 0.04 0.02 10 6 -0.02 -0.06 0.02 0.01 0.19 -0.01 0.00 0.00 0.01 11 1 -0.06 0.08 0.09 0.00 -0.02 0.13 -0.16 -0.45 0.23 12 1 -0.01 0.05 -0.02 0.01 0.23 -0.04 0.06 -0.02 -0.44 13 1 -0.02 0.14 0.03 0.01 -0.32 -0.02 0.04 0.00 -0.11 14 6 0.00 0.09 -0.05 -0.03 -0.13 0.04 0.00 0.00 0.00 15 1 -0.05 -0.16 0.43 0.06 0.06 -0.30 0.00 0.00 0.00 16 1 0.13 -0.46 -0.06 -0.06 0.39 0.08 0.00 0.00 0.03 34 35 36 A A A Frequencies -- 3297.7924 3301.3145 3306.9211 Red. masses -- 1.0578 1.0614 1.0637 Frc consts -- 6.7783 6.8153 6.8535 IR Inten -- 22.4347 7.9207 18.9075 Raman Activ -- 113.9750 21.9573 60.2199 Depolar (P) -- 0.1331 0.7500 0.5111 Depolar (U) -- 0.2350 0.8571 0.6764 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.01 0.00 0.03 3 1 -0.16 0.43 0.22 0.00 -0.01 0.00 0.01 -0.02 -0.01 4 1 0.07 0.02 -0.45 0.01 0.00 -0.06 -0.01 -0.01 0.12 5 1 0.07 0.00 -0.17 -0.10 0.00 0.24 0.13 0.00 -0.33 6 6 0.00 0.00 0.00 -0.01 -0.04 -0.01 0.01 0.04 0.01 7 1 -0.01 -0.02 0.01 0.15 0.46 -0.24 -0.14 -0.41 0.21 8 1 0.00 0.00 0.02 -0.07 0.02 0.37 0.07 -0.01 -0.34 9 6 -0.01 -0.04 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 10 6 0.00 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 -0.03 11 1 0.16 0.43 -0.22 0.00 0.01 0.00 -0.01 -0.02 0.01 12 1 -0.07 0.02 0.45 0.01 0.00 -0.06 0.01 -0.01 -0.12 13 1 -0.07 0.00 0.17 -0.10 0.00 0.24 -0.13 0.00 0.33 14 6 0.00 0.00 0.00 -0.01 0.04 -0.01 -0.01 0.04 -0.01 15 1 0.01 -0.02 -0.01 0.15 -0.45 -0.23 0.14 -0.41 -0.21 16 1 0.00 0.00 -0.02 -0.07 -0.02 0.37 -0.07 -0.01 0.34 37 38 39 A A A Frequencies -- 3317.1892 3319.7266 3364.0941 Red. masses -- 1.0878 1.0830 1.1140 Frc consts -- 7.0524 7.0323 7.4277 IR Inten -- 23.9600 2.4487 4.7590 Raman Activ -- 1.8376 295.1361 43.7212 Depolar (P) -- 0.7493 0.1490 0.5616 Depolar (U) -- 0.8567 0.2593 0.7193 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.02 0.02 -0.03 -0.06 2 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 -0.01 3 1 0.00 0.00 0.00 -0.01 0.02 0.01 -0.15 0.41 0.20 4 1 0.02 0.01 -0.17 0.03 0.01 -0.19 -0.06 -0.04 0.48 5 1 -0.23 0.00 0.57 -0.21 0.00 0.51 -0.05 0.00 0.11 6 6 0.00 0.02 0.02 0.00 0.02 0.02 0.00 -0.01 0.01 7 1 -0.04 -0.13 0.07 -0.07 -0.20 0.10 0.03 0.08 -0.04 8 1 0.05 -0.01 -0.25 0.06 -0.02 -0.31 0.02 -0.01 -0.12 9 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.02 -0.03 0.06 10 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.01 11 1 0.00 0.00 0.00 0.01 0.02 -0.01 0.15 0.41 -0.19 12 1 0.02 -0.01 -0.17 -0.03 0.01 0.19 0.06 -0.04 -0.47 13 1 -0.23 0.00 0.57 0.21 0.00 -0.51 0.04 0.00 -0.11 14 6 0.00 -0.01 0.02 0.00 0.02 -0.02 0.00 -0.01 -0.01 15 1 -0.04 0.12 0.07 0.07 -0.20 -0.10 -0.03 0.08 0.04 16 1 0.05 0.01 -0.24 -0.06 -0.02 0.32 -0.02 -0.01 0.12 40 41 42 A A A Frequencies -- 3370.0824 3379.0242 3384.4594 Red. masses -- 1.1126 1.1144 1.1125 Frc consts -- 7.4450 7.4970 7.5080 IR Inten -- 16.5312 1.6118 27.9247 Raman Activ -- 62.5899 81.9032 29.1218 Depolar (P) -- 0.7500 0.6618 0.7500 Depolar (U) -- 0.8571 0.7965 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.06 0.00 0.01 0.01 0.00 0.00 -0.01 2 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 3 1 -0.14 0.39 0.18 0.03 -0.08 -0.04 -0.02 0.06 0.03 4 1 -0.06 -0.04 0.50 0.01 0.01 -0.09 -0.01 -0.01 0.08 5 1 -0.05 0.00 0.12 0.05 0.00 -0.13 -0.05 0.00 0.13 6 6 0.00 0.00 0.01 -0.02 -0.03 0.06 0.02 0.03 -0.06 7 1 0.02 0.07 -0.03 0.12 0.38 -0.18 -0.12 -0.37 0.18 8 1 0.02 -0.01 -0.10 0.09 -0.04 -0.50 -0.09 0.04 0.52 9 6 0.02 0.03 -0.06 0.00 0.01 -0.01 0.00 0.00 -0.01 10 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 11 1 -0.14 -0.39 0.19 -0.03 -0.08 0.04 -0.02 -0.06 0.03 12 1 -0.06 0.04 0.51 -0.01 0.01 0.09 -0.01 0.01 0.08 13 1 -0.05 0.00 0.12 -0.05 0.00 0.13 -0.05 0.00 0.13 14 6 0.00 0.00 0.01 0.02 -0.03 -0.06 0.02 -0.03 -0.06 15 1 0.02 -0.07 -0.03 -0.12 0.39 0.19 -0.12 0.37 0.18 16 1 0.02 0.01 -0.10 -0.09 -0.04 0.50 -0.09 -0.04 0.52 ------------------- - 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 -- 392.92106 441.92523 725.01076 X 0.99990 0.00052 -0.01415 Y -0.00052 1.00000 0.00001 Z 0.01415 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22044 0.19599 0.11947 Rotational constants (GHZ): 4.59314 4.08382 2.48926 1 imaginary frequencies ignored. Zero-point vibrational energy 401129.3 (Joules/Mol) 95.87219 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.62 591.89 604.27 609.22 713.81 (Kelvin) 766.38 834.75 1260.94 1262.41 1315.43 1319.28 1472.87 1559.55 1577.48 1601.68 1629.76 1653.04 1684.41 1769.83 1805.34 1844.79 1961.56 2008.92 2016.81 2048.77 2265.92 2311.16 2407.10 2413.28 2426.98 2492.52 4735.96 4744.78 4749.85 4757.92 4772.69 4776.34 4840.18 4848.79 4861.66 4869.48 Zero-point correction= 0.152782 (Hartree/Particle) Thermal correction to Energy= 0.158112 Thermal correction to Enthalpy= 0.159056 Thermal correction to Gibbs Free Energy= 0.124304 Sum of electronic and zero-point Energies= -231.466897 Sum of electronic and thermal Energies= -231.461568 Sum of electronic and thermal Enthalpies= -231.460623 Sum of electronic and thermal Free Energies= -231.495376 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.217 20.734 73.143 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.335 Vibrational 97.439 14.772 7.679 Vibration 1 0.642 1.826 2.047 Vibration 2 0.775 1.446 0.922 Vibration 3 0.783 1.427 0.892 Vibration 4 0.786 1.419 0.880 Vibration 5 0.852 1.259 0.668 Vibration 6 0.888 1.178 0.581 Vibration 7 0.937 1.074 0.485 Q Log10(Q) Ln(Q) Total Bot 0.667417D-57 -57.175603 -131.651691 Total V=0 0.125637D+14 13.099118 30.161834 Vib (Bot) 0.179785D-69 -69.745246 -160.594364 Vib (Bot) 1 0.947555D+00 -0.023395 -0.053870 Vib (Bot) 2 0.429621D+00 -0.366915 -0.844853 Vib (Bot) 3 0.418082D+00 -0.378739 -0.872079 Vib (Bot) 4 0.413592D+00 -0.383428 -0.882875 Vib (Bot) 5 0.332410D+00 -0.478326 -1.101387 Vib (Bot) 6 0.299500D+00 -0.523603 -1.205641 Vib (Bot) 7 0.262596D+00 -0.580711 -1.337137 Vib (V=0) 0.338435D+01 0.529475 1.219161 Vib (V=0) 1 0.157138D+01 0.196282 0.451956 Vib (V=0) 2 0.115922D+01 0.064167 0.147749 Vib (V=0) 3 0.115176D+01 0.061362 0.141292 Vib (V=0) 4 0.114889D+01 0.060279 0.138796 Vib (V=0) 5 0.110041D+01 0.041556 0.095686 Vib (V=0) 6 0.108284D+01 0.034564 0.079585 Vib (V=0) 7 0.106476D+01 0.027253 0.062752 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.127012D+06 5.103846 11.752039 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006513139 0.000005424 -0.001734194 2 6 -0.000015650 0.000017020 0.000010542 3 1 0.000014363 0.000005778 -0.000013798 4 1 0.000012686 0.000002129 -0.000014545 5 1 0.000008568 -0.000004727 -0.000007703 6 6 -0.010308149 -0.000034407 0.002722839 7 1 0.000005901 -0.000012520 -0.000007219 8 1 0.000004532 0.000008685 0.000006423 9 6 -0.006542793 -0.000033151 0.001737623 10 6 0.000009520 0.000037238 -0.000009873 11 1 -0.000007945 0.000000992 0.000003614 12 1 -0.000001687 -0.000007540 0.000009156 13 1 -0.000012920 -0.000001481 0.000008472 14 6 0.010336130 0.000022235 -0.002719098 15 1 -0.000002725 -0.000001047 0.000007366 16 1 -0.000012972 -0.000004629 0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.010336130 RMS 0.002578613 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 --- -0.27484 0.00357 0.01203 0.01534 0.01589 Eigenvalues --- 0.02375 0.02464 0.03307 0.03631 0.04179 Eigenvalues --- 0.04597 0.05223 0.05740 0.06088 0.06107 Eigenvalues --- 0.08179 0.09055 0.10239 0.10567 0.10763 Eigenvalues --- 0.11718 0.17564 0.17965 0.18392 0.19000 Eigenvalues --- 0.19179 0.24820 0.25894 0.31255 0.36317 Eigenvalues --- 0.45815 0.54357 0.68459 0.72765 0.89881 Eigenvalues --- 1.01189 1.01559 1.01607 1.11411 1.22674 Eigenvalues --- 1.24635 1.37216 Eigenvalue 1 is -2.75D-01 should be greater than 0.000000 Eigenvector: X14 X6 X1 X9 Y2 1 0.47822 -0.47814 0.47550 -0.47537 0.13084 Y10 Y9 Y1 Z6 Z14 1 0.13079 -0.07808 -0.07733 0.07617 -0.07615 Angle between quadratic step and forces= 37.56 degrees. Linear search not attempted -- first point. TrRot= -0.000003 -0.000174 0.000002 -0.006050 0.000180 0.006049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.79551 0.00651 0.00000 0.01071 0.01079 -1.78472 Y1 -2.28663 0.00001 0.00000 -0.00303 -0.00321 -2.28983 Z1 0.48432 -0.00173 0.00000 -0.00179 -0.00147 0.48284 X2 -2.66340 -0.00002 0.00000 -0.00671 -0.00680 -2.67020 Y2 0.00906 0.00002 0.00000 0.00482 0.00465 0.01371 Z2 -0.51708 0.00001 0.00000 0.00108 0.00156 -0.51552 X3 -2.44857 0.00001 0.00000 -0.00566 -0.00573 -2.45430 Y3 -4.01665 0.00001 0.00000 -0.00017 -0.00035 -4.01699 Z3 -0.36434 -0.00001 0.00000 -0.00041 0.00003 -0.36431 X4 -1.55532 0.00001 0.00000 0.00459 0.00503 -1.55028 Y4 -2.42223 0.00000 0.00000 0.00398 0.00381 -2.41843 Z4 2.49749 -0.00001 0.00000 -0.00044 -0.00016 2.49733 X5 -3.41409 0.00001 0.00000 -0.00147 -0.00191 -3.41600 Y5 0.00335 0.00000 0.00000 -0.00378 -0.00395 -0.00059 Z5 -2.40639 -0.00001 0.00000 -0.00085 -0.00024 -2.40663 X6 -1.85044 -0.01031 0.00000 -0.05185 -0.05176 -1.90219 Y6 2.27262 -0.00003 0.00000 -0.00291 -0.00308 2.26953 Z6 0.48755 0.00272 0.00000 0.01335 0.01369 0.50125 X7 -2.44467 0.00001 0.00000 -0.01671 -0.01677 -2.46144 Y7 4.01589 -0.00001 0.00000 0.00117 0.00100 4.01689 Z7 -0.37371 -0.00001 0.00000 0.00467 0.00512 -0.36859 X8 -1.51752 0.00000 0.00000 -0.02477 -0.02432 -1.54184 Y8 2.41052 0.00001 0.00000 0.00104 0.00087 2.41139 Z8 2.48424 0.00001 0.00000 0.00860 0.00888 2.49312 X9 1.79929 -0.00654 0.00000 -0.01083 -0.01092 1.78837 Y9 -2.28373 -0.00003 0.00000 -0.00304 -0.00322 -2.28695 Z9 -0.48433 0.00174 0.00000 0.00178 0.00146 -0.48287 X10 2.66345 0.00001 0.00000 0.00663 0.00672 2.67017 Y10 0.01326 0.00004 0.00000 0.00490 0.00472 0.01799 Z10 0.51707 -0.00001 0.00000 -0.00107 -0.00154 0.51553 X11 2.45500 -0.00001 0.00000 0.00567 0.00573 2.46073 Y11 -4.01272 0.00000 0.00000 -0.00015 -0.00032 -4.01305 Z11 0.36436 0.00000 0.00000 0.00034 -0.00010 0.36426 X12 1.55903 0.00000 0.00000 -0.00445 -0.00490 1.55413 Y12 -2.41960 -0.00001 0.00000 0.00388 0.00371 -2.41589 Z12 -2.49746 0.00001 0.00000 0.00039 0.00011 -2.49736 X13 3.41431 -0.00001 0.00000 0.00126 0.00169 3.41600 Y13 0.00877 0.00000 0.00000 -0.00373 -0.00391 0.00486 Z13 2.40631 0.00001 0.00000 0.00093 0.00032 2.40663 X14 1.84662 0.01034 0.00000 0.05202 0.05192 1.89854 Y14 2.27543 0.00002 0.00000 -0.00265 -0.00283 2.27260 Z14 -0.48754 -0.00272 0.00000 -0.01332 -0.01366 -0.50120 X15 2.43803 0.00000 0.00000 0.01689 0.01696 2.45499 Y15 4.01958 0.00000 0.00000 0.00143 0.00125 4.02083 Z15 0.37384 0.00001 0.00000 -0.00474 -0.00517 0.36866 X16 1.51370 -0.00001 0.00000 0.02472 0.02427 1.53797 Y16 2.41306 0.00000 0.00000 0.00103 0.00086 2.41392 Z16 -2.48426 0.00000 0.00000 -0.00854 -0.00881 -2.49308 Item Value Threshold Converged? Maximum Force 0.010336 0.000450 NO RMS Force 0.002579 0.000300 NO Maximum Displacement 0.051925 0.001800 NO RMS Displacement 0.013159 0.001200 NO Predicted change in Energy=-1.666867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RHF|3-21G|C6H10|JP1713|26-Jan-2016 |0||# freq hf/3-21g geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-0.95014289,-1.21003079,0.25628877|C,-1.40941071,0 .00479324,-0.27362821|H,-1.29572501,-2.12551887,-0.1928011|H,-0.823038 43,-1.28179082,1.32161694|H,-1.80665889,0.00177413,-1.27340685|C,-0.97 920829,1.20261632,0.25800191|H,-1.29366256,2.12511528,-0.19775651|H,-0 .80303802,1.27559347,1.3146036|C,0.95214454,-1.20849993,-0.25629614|C, 1.40943869,0.00701881,0.27362253|H,1.29912929,-2.12344221,0.19281309|H ,0.82500448,-1.28039563,-1.32160151|H,1.80677462,0.0046385,1.27336663| C,0.97718767,1.20410522,-0.25799629|H,1.29014733,2.127072,0.19782554|H 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LINCOLN (1848) Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 26 15:06:46 2016.