Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6428. 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 30-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\new anti 2\KK_anti2_HF_3-21G_FREQ.chk Default route: MaxDisk=10GB --------------------------------- # freq hf/3-21g geom=connectivity --------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------------- cope_KK_freq_HF_3-21G_E ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.87017 -0.45429 -0.16916 C 2.95606 0.21907 0.14665 H 1.89033 -1.53103 -0.16487 H 3.87267 -0.27433 0.40837 H 2.97482 1.29355 0.15292 C 0.54392 0.16943 -0.52776 C -0.54392 -0.16943 0.52776 H 0.20985 -0.19891 -1.49266 H 0.6493 1.24636 -0.60372 H -0.6493 -1.24636 0.60372 H -0.20985 0.19891 1.49266 C -1.87017 0.45429 0.16916 C -2.95606 -0.21907 -0.14665 H -1.89033 1.53103 0.16487 H -3.87267 0.27433 -0.40837 H -2.97482 -1.29355 -0.15292 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 1.870167 -0.454291 -0.169159 2 6 0 2.956062 0.219074 0.146646 3 1 0 1.890325 -1.531032 -0.164871 4 1 0 3.872670 -0.274325 0.408369 5 1 0 2.974819 1.293553 0.152920 6 6 0 0.543920 0.169428 -0.527757 7 6 0 -0.543920 -0.169428 0.527757 8 1 0 0.209849 -0.198910 -1.492656 9 1 0 0.649299 1.246365 -0.603717 10 1 0 -0.649299 -1.246365 0.603717 11 1 0 -0.209849 0.198910 1.492656 12 6 0 -1.870167 0.454291 0.169159 13 6 0 -2.956062 -0.219074 -0.146646 14 1 0 -1.890325 1.531032 0.164871 15 1 0 -3.872670 0.274325 -0.408369 16 1 0 -2.974819 -1.293553 -0.152920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316176 0.000000 3 H 1.076938 2.072609 0.000000 4 H 2.091875 1.073365 2.416114 0.000000 5 H 2.092593 1.074661 3.042269 1.824728 0.000000 6 C 1.508824 2.505137 2.199103 3.486233 2.763376 7 C 2.528766 3.542041 2.873891 4.419449 3.829144 8 H 2.138579 3.225478 2.522214 4.127449 3.546889 9 H 2.138128 2.634298 3.073542 3.704988 2.445970 10 H 2.751805 3.918552 2.668605 4.629387 4.448441 11 H 2.741308 3.440224 3.186036 4.250481 3.624258 12 C 3.863947 4.832010 4.265488 5.793814 4.917165 13 C 4.832010 5.935588 5.020860 6.851472 6.128060 14 H 4.265488 5.020860 4.876298 6.044065 4.870951 15 H 5.793814 6.851472 6.044065 7.807584 6.945644 16 H 4.917165 6.128060 4.870951 6.945644 6.494986 6 7 8 9 10 6 C 0.000000 7 C 1.553168 0.000000 8 H 1.085498 2.156643 0.000000 9 H 1.084743 2.169902 1.752754 0.000000 10 H 2.169902 1.084743 2.496012 3.059077 0.000000 11 H 2.156643 1.085498 3.040805 2.496012 1.752754 12 C 2.528766 1.508824 2.741308 2.751805 2.138128 13 C 3.542041 2.505137 3.440224 3.918552 2.634298 14 H 2.873891 2.199103 3.186036 2.668605 3.073542 15 H 4.419449 3.486233 4.250481 4.629387 3.704988 16 H 3.829144 2.763376 3.624258 4.448441 2.445970 11 12 13 14 15 11 H 0.000000 12 C 2.138579 0.000000 13 C 3.225478 1.316176 0.000000 14 H 2.522214 1.076938 2.072609 0.000000 15 H 4.127449 2.091875 1.073365 2.416114 0.000000 16 H 3.546889 2.092593 1.074661 3.042269 1.824728 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.870167 -0.454291 -0.169159 2 6 0 2.956062 0.219074 0.146646 3 1 0 1.890325 -1.531032 -0.164871 4 1 0 3.872670 -0.274325 0.408369 5 1 0 2.974819 1.293553 0.152920 6 6 0 0.543920 0.169428 -0.527757 7 6 0 -0.543920 -0.169428 0.527757 8 1 0 0.209849 -0.198910 -1.492656 9 1 0 0.649299 1.246365 -0.603717 10 1 0 -0.649299 -1.246365 0.603717 11 1 0 -0.209849 0.198910 1.492656 12 6 0 -1.870167 0.454291 0.169159 13 6 0 -2.956062 -0.219074 -0.146646 14 1 0 -1.890325 1.531032 0.164871 15 1 0 -3.872670 0.274325 -0.408369 16 1 0 -2.974819 -1.293553 -0.152920 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8983006 1.3639932 1.3467955 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0951855685 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.50D-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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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) = -231.692535161 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.10D+01 2.74D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 9.66D-01 2.22D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D-01 1.42D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.61D-03 1.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.11D-05 1.42D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 5.02D-07 1.31D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.73D-09 1.34D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.24D-11 9.45D-07. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.43D-13 1.14D-07. InvSVY: IOpt=1 It= 1 EMax= 1.13D-15 Solved reduced A of dimension 27 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= 1.81D+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= 4.82D-02 3.92D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.78D-03 9.72D-03. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 2.47D-05 1.97D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 2.86D-07 9.06D-05. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 2.40D-09 7.51D-06. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.76D-11 8.57D-07. 15 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 1.20D-13 6.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 159 with 27 vectors. Isotropic polarizability for W= 0.000000 57.78 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16818 -11.16798 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09908 -1.05402 -0.97639 -0.86633 Alpha occ. eigenvalues -- -0.76231 -0.75261 -0.65916 -0.63805 -0.61327 Alpha occ. eigenvalues -- -0.56626 -0.56533 -0.52791 -0.49671 -0.48261 Alpha occ. eigenvalues -- -0.46369 -0.37255 -0.35293 Alpha virt. eigenvalues -- 0.18366 0.19664 0.28202 0.28623 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33425 0.34217 0.37390 0.37415 Alpha virt. eigenvalues -- 0.37828 0.39229 0.43776 0.51320 0.53019 Alpha virt. eigenvalues -- 0.60379 0.60431 0.85535 0.90365 0.92869 Alpha virt. eigenvalues -- 0.94058 0.98696 0.99993 1.01556 1.01849 Alpha virt. eigenvalues -- 1.09462 1.10502 1.11891 1.12369 1.12447 Alpha virt. eigenvalues -- 1.19319 1.21508 1.27305 1.30313 1.33137 Alpha virt. eigenvalues -- 1.36149 1.36852 1.39495 1.39599 1.42236 Alpha virt. eigenvalues -- 1.43024 1.46181 1.62118 1.66281 1.72141 Alpha virt. eigenvalues -- 1.76263 1.81110 1.98568 2.16370 2.22782 Alpha virt. eigenvalues -- 2.52939 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268918 0.544539 0.398249 -0.051146 -0.054800 0.273799 2 C 0.544539 5.195600 -0.040978 0.396011 0.399803 -0.080130 3 H 0.398249 -0.040978 0.459279 -0.002115 0.002309 -0.040138 4 H -0.051146 0.396011 -0.002115 0.466157 -0.021665 0.002628 5 H -0.054800 0.399803 0.002309 -0.021665 0.469523 -0.001949 6 C 0.273799 -0.080130 -0.040138 0.002628 -0.001949 5.462845 7 C -0.082152 0.000756 -0.000138 -0.000070 0.000056 0.234723 8 H -0.045537 0.000956 -0.000554 -0.000059 0.000058 0.382627 9 H -0.049618 0.001782 0.002210 0.000055 0.002262 0.391661 10 H -0.000101 0.000182 0.001402 0.000000 0.000003 -0.043475 11 H 0.000962 0.000921 0.000209 -0.000010 0.000062 -0.049128 12 C 0.004458 -0.000055 -0.000032 0.000001 -0.000001 -0.082152 13 C -0.000055 0.000000 0.000002 0.000000 0.000000 0.000756 14 H -0.000032 0.000002 0.000000 0.000000 0.000000 -0.000138 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000070 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000056 7 8 9 10 11 12 1 C -0.082152 -0.045537 -0.049618 -0.000101 0.000962 0.004458 2 C 0.000756 0.000956 0.001782 0.000182 0.000921 -0.000055 3 H -0.000138 -0.000554 0.002210 0.001402 0.000209 -0.000032 4 H -0.000070 -0.000059 0.000055 0.000000 -0.000010 0.000001 5 H 0.000056 0.000058 0.002262 0.000003 0.000062 -0.000001 6 C 0.234723 0.382627 0.391661 -0.043475 -0.049128 -0.082152 7 C 5.462845 -0.049128 -0.043475 0.391661 0.382627 0.273799 8 H -0.049128 0.501005 -0.022558 -0.001042 0.003368 0.000962 9 H -0.043475 -0.022558 0.499209 0.002810 -0.001042 -0.000101 10 H 0.391661 -0.001042 0.002810 0.499209 -0.022558 -0.049618 11 H 0.382627 0.003368 -0.001042 -0.022558 0.501005 -0.045537 12 C 0.273799 0.000962 -0.000101 -0.049618 -0.045537 5.268918 13 C -0.080130 0.000921 0.000182 0.001782 0.000956 0.544539 14 H -0.040138 0.000209 0.001402 0.002210 -0.000554 0.398249 15 H 0.002628 -0.000010 0.000000 0.000055 -0.000059 -0.051146 16 H -0.001949 0.000062 0.000003 0.002262 0.000058 -0.054800 13 14 15 16 1 C -0.000055 -0.000032 0.000001 -0.000001 2 C 0.000000 0.000002 0.000000 0.000000 3 H 0.000002 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000756 -0.000138 -0.000070 0.000056 7 C -0.080130 -0.040138 0.002628 -0.001949 8 H 0.000921 0.000209 -0.000010 0.000062 9 H 0.000182 0.001402 0.000000 0.000003 10 H 0.001782 0.002210 0.000055 0.002262 11 H 0.000956 -0.000554 -0.000059 0.000058 12 C 0.544539 0.398249 -0.051146 -0.054800 13 C 5.195600 -0.040978 0.396011 0.399803 14 H -0.040978 0.459279 -0.002115 0.002309 15 H 0.396011 -0.002115 0.466157 -0.021665 16 H 0.399803 0.002309 -0.021665 0.469523 Mulliken charges: 1 1 C -0.207483 2 C -0.419389 3 H 0.220296 4 H 0.210213 5 H 0.204339 6 C -0.451916 7 C -0.451916 8 H 0.228722 9 H 0.215219 10 H 0.215219 11 H 0.228722 12 C -0.207483 13 C -0.419389 14 H 0.220296 15 H 0.210213 16 H 0.204339 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012812 2 C -0.004837 6 C -0.007975 7 C -0.007975 12 C 0.012812 13 C -0.004837 APT charges: 1 1 C 0.024174 2 C -0.143461 3 H 0.011310 4 H 0.029273 5 H 0.036945 6 C 0.081228 7 C 0.081228 8 H -0.018745 9 H -0.020724 10 H -0.020724 11 H -0.018745 12 C 0.024174 13 C -0.143461 14 H 0.011310 15 H 0.029273 16 H 0.036945 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035484 2 C -0.077243 6 C 0.041759 7 C 0.041759 12 C 0.035484 13 C -0.077243 Electronic spatial extent (au): = 910.1983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9007 YY= -36.1926 ZZ= -42.0936 XY= 0.0385 XZ= 1.6263 YZ= 0.2346 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1616 YY= 2.8697 ZZ= -3.0313 XY= 0.0385 XZ= 1.6263 YZ= 0.2346 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0614 YYYY= -93.2270 ZZZZ= -87.8645 XXXY= -3.8763 XXXZ= 36.2286 YYYX= 1.7138 YYYZ= 0.1118 ZZZX= 1.0237 ZZZY= 1.3293 XXYY= -183.1788 XXZZ= -217.8676 YYZZ= -33.4110 XXYZ= -1.2676 YYXZ= 0.6122 ZZXY= 0.2016 N-N= 2.130951855685D+02 E-N=-9.643653206330D+02 KE= 2.312827052685D+02 Symmetry AG KE= 1.171594904084D+02 Symmetry AU KE= 1.141232148600D+02 Exact polarizability: 85.793 10.686 54.912 11.174 2.513 32.648 Approx polarizability: 61.360 9.981 50.815 9.485 3.053 29.393 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 --- -3.0972 -1.0889 0.0002 0.0005 0.0007 7.2306 Low frequencies --- 71.6263 85.6744 116.4326 Diagonal vibrational polarizability: 1.3837771 0.6879723 4.7891424 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 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 AU AU AG Frequencies -- 71.6263 85.6744 116.4325 Red. masses -- 2.6573 2.7310 2.4552 Frc consts -- 0.0080 0.0118 0.0196 IR Inten -- 0.0092 0.0636 0.0000 Raman Activ -- 0.0000 0.0000 12.3529 Depolar (P) -- 0.0000 0.0000 0.7423 Depolar (U) -- 0.0000 0.0000 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.10 0.06 0.00 0.04 0.03 0.04 0.12 2 6 -0.05 -0.03 0.21 -0.05 0.18 0.03 0.13 -0.02 -0.10 3 1 0.06 0.00 -0.33 0.20 0.01 0.13 -0.06 0.04 0.29 4 1 -0.07 -0.05 0.24 0.01 0.33 0.12 0.11 -0.07 -0.11 5 1 -0.10 -0.03 0.45 -0.20 0.18 -0.06 0.24 -0.02 -0.27 6 6 0.04 0.03 -0.12 0.00 -0.18 -0.07 0.06 0.09 0.10 7 6 0.04 0.03 -0.12 0.00 -0.18 -0.07 -0.06 -0.09 -0.10 8 1 0.04 0.05 -0.13 0.06 -0.30 -0.04 0.18 0.25 -0.01 9 1 0.06 0.03 -0.09 -0.11 -0.18 -0.16 0.07 0.10 0.28 10 1 0.06 0.03 -0.09 -0.11 -0.18 -0.16 -0.07 -0.10 -0.28 11 1 0.04 0.05 -0.13 0.06 -0.30 -0.04 -0.18 -0.25 0.01 12 6 0.02 0.00 -0.10 0.06 0.00 0.04 -0.03 -0.04 -0.12 13 6 -0.05 -0.03 0.21 -0.05 0.18 0.03 -0.13 0.02 0.10 14 1 0.06 0.00 -0.33 0.20 0.01 0.13 0.06 -0.04 -0.29 15 1 -0.07 -0.05 0.24 0.01 0.33 0.12 -0.11 0.07 0.11 16 1 -0.10 -0.03 0.45 -0.20 0.18 -0.06 -0.24 0.02 0.27 4 5 6 AU AG AG Frequencies -- 248.9424 376.4669 444.7380 Red. masses -- 1.7809 2.5300 1.9619 Frc consts -- 0.0650 0.2113 0.2286 IR Inten -- 0.4338 0.0000 0.0000 Raman Activ -- 0.0000 11.2719 6.8872 Depolar (P) -- 0.0000 0.4791 0.5543 Depolar (U) -- 0.0000 0.6478 0.7133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.10 0.17 0.00 -0.04 -0.03 0.15 -0.02 2 6 0.01 -0.04 0.03 0.16 0.00 0.02 0.07 -0.05 0.04 3 1 -0.17 0.01 0.41 0.29 0.00 -0.28 -0.14 0.14 0.10 4 1 -0.09 -0.10 0.27 0.21 -0.02 -0.17 -0.09 -0.29 0.15 5 1 0.16 -0.04 -0.27 0.12 0.00 0.28 0.37 -0.06 -0.02 6 6 0.03 0.04 -0.14 0.06 -0.08 0.00 -0.07 0.03 -0.08 7 6 0.03 0.04 -0.14 -0.06 0.08 0.00 0.07 -0.03 0.08 8 1 0.10 -0.05 -0.13 0.10 -0.22 0.04 -0.09 -0.18 0.01 9 1 0.04 0.03 -0.20 0.04 -0.09 -0.17 -0.23 0.04 -0.24 10 1 0.04 0.03 -0.20 -0.04 0.09 0.17 0.23 -0.04 0.24 11 1 0.10 -0.05 -0.13 -0.10 0.22 -0.04 0.09 0.18 -0.01 12 6 -0.04 0.02 0.10 -0.17 0.00 0.04 0.03 -0.15 0.02 13 6 0.01 -0.04 0.03 -0.16 0.00 -0.02 -0.07 0.05 -0.04 14 1 -0.17 0.01 0.41 -0.29 0.00 0.28 0.14 -0.14 -0.10 15 1 -0.09 -0.10 0.27 -0.21 0.02 0.17 0.09 0.29 -0.15 16 1 0.16 -0.04 -0.27 -0.12 0.00 -0.28 -0.37 0.06 0.02 7 8 9 AU AG AU Frequencies -- 505.4745 682.2438 744.7786 Red. masses -- 1.9486 1.5752 1.4536 Frc consts -- 0.2933 0.4320 0.4750 IR Inten -- 2.7359 0.0000 32.9331 Raman Activ -- 0.0000 23.8402 0.0000 Depolar (P) -- 0.0000 0.5529 0.0000 Depolar (U) -- 0.0000 0.7121 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.09 -0.04 -0.10 0.04 0.02 -0.12 2 6 -0.10 0.03 -0.02 0.03 0.01 0.03 0.01 0.01 0.02 3 1 -0.02 -0.13 0.10 0.03 -0.04 0.21 -0.01 0.01 0.18 4 1 -0.02 0.26 0.10 -0.07 0.08 0.50 -0.14 -0.04 0.48 5 1 -0.32 0.03 -0.18 0.05 0.01 -0.31 0.15 0.01 -0.27 6 6 0.10 0.06 0.01 0.03 0.02 -0.06 -0.03 -0.03 0.05 7 6 0.10 0.06 0.01 -0.03 -0.02 0.06 -0.03 -0.03 0.05 8 1 0.05 0.28 -0.06 -0.09 0.18 -0.08 -0.16 0.14 0.03 9 1 0.29 0.06 0.20 0.10 0.02 0.10 -0.07 -0.01 0.21 10 1 0.29 0.06 0.20 -0.10 -0.02 -0.10 -0.07 -0.01 0.21 11 1 0.05 0.28 -0.06 0.09 -0.18 0.08 -0.16 0.14 0.03 12 6 0.00 -0.13 0.00 -0.09 0.04 0.10 0.04 0.02 -0.12 13 6 -0.10 0.03 -0.02 -0.03 -0.01 -0.03 0.01 0.01 0.02 14 1 -0.02 -0.13 0.10 -0.03 0.04 -0.21 -0.01 0.01 0.18 15 1 -0.02 0.26 0.10 0.07 -0.08 -0.50 -0.14 -0.04 0.48 16 1 -0.32 0.03 -0.18 -0.05 -0.01 0.31 0.15 0.01 -0.27 10 11 12 AU AU AG Frequencies -- 854.3947 975.5662 1027.9171 Red. masses -- 1.2446 2.9019 1.7786 Frc consts -- 0.5353 1.6272 1.1073 IR Inten -- 5.0253 0.3734 0.0000 Raman Activ -- 0.0000 0.0000 9.7846 Depolar (P) -- 0.0000 0.0000 0.2249 Depolar (U) -- 0.0000 0.0000 0.3673 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.04 -0.10 0.11 -0.03 -0.03 0.05 -0.05 2 6 -0.02 -0.01 0.00 -0.11 0.02 -0.03 -0.06 0.04 -0.03 3 1 -0.08 -0.01 0.00 -0.04 0.12 -0.01 0.18 0.05 0.03 4 1 -0.03 0.05 0.12 -0.31 -0.36 -0.07 -0.30 -0.34 0.10 5 1 -0.09 -0.01 -0.07 0.25 0.01 0.05 0.34 0.03 0.05 6 6 0.05 0.05 0.06 0.19 -0.10 0.05 0.06 -0.11 0.08 7 6 0.05 0.05 0.06 0.19 -0.10 0.05 -0.06 0.11 -0.08 8 1 -0.15 -0.38 0.28 0.25 -0.06 0.02 0.08 0.04 0.02 9 1 0.04 0.01 -0.45 0.13 -0.09 0.13 0.22 -0.12 0.16 10 1 0.04 0.01 -0.45 0.13 -0.09 0.13 -0.22 0.12 -0.16 11 1 -0.15 -0.38 0.28 0.25 -0.06 0.02 -0.08 -0.04 -0.02 12 6 0.00 -0.01 -0.04 -0.10 0.11 -0.03 0.03 -0.05 0.05 13 6 -0.02 -0.01 0.00 -0.11 0.02 -0.03 0.06 -0.04 0.03 14 1 -0.08 -0.01 0.00 -0.04 0.12 -0.01 -0.18 -0.05 -0.03 15 1 -0.03 0.05 0.12 -0.31 -0.36 -0.07 0.30 0.34 -0.10 16 1 -0.09 -0.01 -0.07 0.25 0.01 0.05 -0.34 -0.03 -0.05 13 14 15 AG AG AU Frequencies -- 1049.9742 1094.9889 1112.1209 Red. masses -- 2.8600 1.6633 1.2408 Frc consts -- 1.8577 1.1750 0.9042 IR Inten -- 0.0000 0.0000 152.9903 Raman Activ -- 14.4144 9.4596 0.0000 Depolar (P) -- 0.5896 0.2226 0.0000 Depolar (U) -- 0.7418 0.3641 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.02 0.01 0.01 -0.04 0.00 0.00 -0.01 2 6 -0.05 -0.02 -0.02 0.02 -0.03 -0.05 -0.03 0.00 0.10 3 1 -0.21 0.05 -0.11 -0.16 0.01 -0.08 0.05 0.00 -0.22 4 1 -0.06 0.00 0.01 -0.04 0.12 0.43 0.10 0.01 -0.31 5 1 -0.11 -0.02 -0.02 -0.20 -0.02 0.05 0.15 0.00 -0.56 6 6 0.25 0.08 -0.09 -0.01 0.01 0.16 0.00 0.00 0.00 7 6 -0.25 -0.08 0.09 0.01 -0.01 -0.16 0.00 0.00 0.00 8 1 0.42 -0.19 -0.05 0.12 -0.26 0.21 0.00 -0.01 0.01 9 1 0.16 0.07 -0.31 -0.21 0.01 -0.13 -0.02 0.00 0.00 10 1 -0.16 -0.07 0.31 0.21 -0.01 0.13 -0.02 0.00 0.00 11 1 -0.42 0.19 0.05 -0.12 0.26 -0.21 0.00 -0.01 0.01 12 6 0.04 -0.04 0.02 -0.01 -0.01 0.04 0.00 0.00 -0.01 13 6 0.05 0.02 0.02 -0.02 0.03 0.05 -0.03 0.00 0.10 14 1 0.21 -0.05 0.11 0.16 -0.01 0.08 0.05 0.00 -0.22 15 1 0.06 0.00 -0.01 0.04 -0.12 -0.43 0.10 0.01 -0.31 16 1 0.11 0.02 0.02 0.20 0.02 -0.05 0.15 0.00 -0.56 16 17 18 AG AU AG Frequencies -- 1113.6838 1160.2071 1175.0217 Red. masses -- 1.2587 1.1754 1.3865 Frc consts -- 0.9198 0.9322 1.1279 IR Inten -- 0.0000 1.9393 0.0000 Raman Activ -- 4.5717 0.0000 18.1932 Depolar (P) -- 0.5603 0.0000 0.6278 Depolar (U) -- 0.7182 0.0000 0.7713 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.03 0.03 0.05 0.03 0.01 -0.10 2 6 0.03 0.01 -0.09 0.03 -0.03 -0.04 -0.02 0.00 0.05 3 1 -0.02 -0.01 0.28 -0.07 0.03 -0.48 -0.20 0.01 0.54 4 1 -0.07 -0.03 0.18 0.00 0.13 0.35 0.10 0.01 -0.34 5 1 -0.12 0.01 0.58 -0.15 -0.02 -0.15 -0.05 0.00 0.08 6 6 0.00 0.00 -0.05 0.02 -0.01 0.01 0.01 0.00 0.05 7 6 0.00 0.00 0.05 0.02 -0.01 0.01 -0.01 0.00 -0.05 8 1 -0.04 0.09 -0.07 0.19 -0.05 -0.04 0.02 -0.06 0.07 9 1 0.07 0.00 0.02 -0.16 0.01 0.06 -0.02 -0.01 -0.05 10 1 -0.07 0.00 -0.02 -0.16 0.01 0.06 0.02 0.01 0.05 11 1 0.04 -0.09 0.07 0.19 -0.05 -0.04 -0.02 0.06 -0.07 12 6 0.00 0.01 -0.02 -0.03 0.03 0.05 -0.03 -0.01 0.10 13 6 -0.03 -0.01 0.09 0.03 -0.03 -0.04 0.02 0.00 -0.05 14 1 0.02 0.01 -0.28 -0.07 0.03 -0.48 0.20 -0.01 -0.54 15 1 0.07 0.03 -0.18 0.00 0.13 0.35 -0.10 -0.01 0.34 16 1 0.12 -0.01 -0.58 -0.15 -0.02 -0.15 0.05 0.00 -0.08 19 20 21 AU AG AU Frequencies -- 1177.2416 1305.5576 1377.3995 Red. masses -- 1.2544 1.9287 1.3247 Frc consts -- 1.0242 1.9369 1.4808 IR Inten -- 9.6479 0.0000 1.8054 Raman Activ -- 0.0000 4.8400 0.0000 Depolar (P) -- 0.0000 0.7367 0.0000 Depolar (U) -- 0.0000 0.8484 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.06 -0.06 0.11 -0.02 0.05 -0.06 -0.02 2 6 -0.02 0.05 -0.03 0.06 -0.05 0.02 -0.04 0.02 -0.01 3 1 0.38 -0.04 -0.25 -0.30 0.11 -0.08 0.08 -0.06 0.08 4 1 -0.20 -0.20 0.15 0.21 0.26 0.05 -0.13 -0.15 -0.02 5 1 0.28 0.03 -0.01 -0.27 -0.04 -0.07 0.10 0.01 0.01 6 6 -0.03 0.02 -0.01 0.01 -0.14 -0.02 -0.02 0.06 0.03 7 6 -0.03 0.02 -0.01 -0.01 0.14 0.02 -0.02 0.06 0.03 8 1 -0.16 0.02 0.03 0.02 0.16 -0.13 0.48 -0.12 -0.08 9 1 0.24 -0.01 -0.10 0.16 -0.13 0.27 -0.40 0.09 -0.02 10 1 0.24 -0.01 -0.10 -0.16 0.13 -0.27 -0.40 0.09 -0.02 11 1 -0.16 0.02 0.03 -0.02 -0.16 0.13 0.48 -0.12 -0.08 12 6 0.01 -0.05 0.06 0.06 -0.11 0.02 0.05 -0.06 -0.02 13 6 -0.02 0.05 -0.03 -0.06 0.05 -0.02 -0.04 0.02 -0.01 14 1 0.38 -0.04 -0.25 0.30 -0.11 0.08 0.08 -0.06 0.08 15 1 -0.20 -0.20 0.15 -0.21 -0.26 -0.05 -0.13 -0.15 -0.02 16 1 0.28 0.03 -0.01 0.27 0.04 0.07 0.10 0.01 0.01 22 23 24 AU AG AU Frequencies -- 1429.6149 1443.3419 1469.5544 Red. masses -- 1.2821 1.1094 1.2539 Frc consts -- 1.5438 1.3617 1.5954 IR Inten -- 0.3769 0.0000 1.1970 Raman Activ -- 0.0000 75.1211 0.0000 Depolar (P) -- 0.0000 0.5871 0.0000 Depolar (U) -- 0.0000 0.7398 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.04 0.02 0.01 -0.01 0.00 0.06 0.01 2 6 0.01 -0.03 0.01 -0.03 -0.03 -0.01 -0.03 -0.08 -0.01 3 1 0.14 0.04 0.07 0.26 0.02 0.10 0.56 0.08 0.15 4 1 0.05 0.08 0.05 -0.05 -0.06 -0.01 -0.01 -0.03 -0.01 5 1 -0.07 -0.02 -0.05 -0.14 -0.04 -0.04 -0.30 -0.08 -0.08 6 6 -0.08 -0.01 0.05 -0.02 -0.02 -0.03 0.02 0.01 -0.01 7 6 -0.08 -0.01 0.05 0.02 0.02 0.03 0.02 0.01 -0.01 8 1 0.42 -0.03 -0.12 0.43 0.01 -0.20 -0.09 0.02 0.03 9 1 0.47 -0.07 -0.14 -0.37 0.02 0.17 -0.17 0.04 0.02 10 1 0.47 -0.07 -0.14 0.37 -0.02 -0.17 -0.17 0.04 0.02 11 1 0.42 -0.03 -0.12 -0.43 -0.01 0.20 -0.09 0.02 0.03 12 6 -0.02 0.04 -0.04 -0.02 -0.01 0.01 0.00 0.06 0.01 13 6 0.01 -0.03 0.01 0.03 0.03 0.01 -0.03 -0.08 -0.01 14 1 0.14 0.04 0.07 -0.26 -0.02 -0.10 0.56 0.08 0.15 15 1 0.05 0.08 0.05 0.05 0.06 0.01 -0.01 -0.03 -0.01 16 1 -0.07 -0.02 -0.05 0.14 0.04 0.04 -0.30 -0.08 -0.08 25 26 27 AG AG AG Frequencies -- 1471.1400 1497.4287 1613.7776 Red. masses -- 1.2667 1.3058 1.1759 Frc consts -- 1.6152 1.7251 1.8042 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.4101 9.9812 42.5059 Depolar (P) -- 0.2656 0.5644 0.4638 Depolar (U) -- 0.4197 0.7216 0.6337 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.00 0.01 0.00 0.02 -0.08 -0.02 -0.02 2 6 0.01 0.07 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.00 3 1 -0.52 -0.08 -0.14 -0.04 0.00 0.00 0.18 -0.02 0.06 4 1 -0.03 -0.03 -0.01 -0.03 -0.06 -0.03 0.22 0.42 0.07 5 1 0.26 0.07 0.07 -0.05 0.00 0.02 0.40 -0.01 0.12 6 6 -0.02 -0.03 -0.02 0.11 -0.03 -0.02 0.02 0.01 -0.01 7 6 0.02 0.03 0.02 -0.11 0.03 0.02 -0.02 -0.01 0.01 8 1 0.24 0.01 -0.12 -0.41 -0.01 0.16 0.05 -0.14 0.04 9 1 -0.18 -0.01 0.11 -0.48 0.04 0.23 -0.06 0.02 0.14 10 1 0.18 0.01 -0.11 0.48 -0.04 -0.23 0.06 -0.02 -0.14 11 1 -0.24 -0.01 0.12 0.41 0.01 -0.16 -0.05 0.14 -0.04 12 6 -0.02 0.07 0.00 -0.01 0.00 -0.02 0.08 0.02 0.02 13 6 -0.01 -0.07 0.00 0.01 0.00 0.00 0.01 0.02 0.00 14 1 0.52 0.08 0.14 0.04 0.00 0.00 -0.18 0.02 -0.06 15 1 0.03 0.03 0.01 0.03 0.06 0.03 -0.22 -0.42 -0.07 16 1 -0.26 -0.07 -0.07 0.05 0.00 -0.02 -0.40 0.01 -0.12 28 29 30 AU AG AU Frequencies -- 1617.2203 1647.0034 1656.1181 Red. masses -- 1.1808 1.0890 1.0989 Frc consts -- 1.8195 1.7405 1.7758 IR Inten -- 2.6970 0.0000 12.6637 Raman Activ -- 0.0000 22.3101 0.0000 Depolar (P) -- 0.0000 0.7447 0.0000 Depolar (U) -- 0.0000 0.8537 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 2 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 1 -0.20 0.02 -0.06 -0.04 0.00 0.00 0.02 0.00 -0.01 4 1 -0.22 -0.43 -0.06 -0.05 -0.10 -0.02 0.03 0.07 0.01 5 1 -0.41 0.02 -0.12 -0.10 0.01 -0.02 0.07 0.00 0.01 6 6 -0.02 -0.01 0.01 -0.03 0.03 -0.04 0.02 -0.04 0.05 7 6 -0.02 -0.01 0.01 0.03 -0.03 0.04 0.02 -0.04 0.05 8 1 -0.03 0.10 -0.04 0.02 -0.46 0.15 -0.01 0.47 -0.15 9 1 0.08 -0.02 -0.09 0.21 0.03 0.44 -0.17 -0.04 -0.46 10 1 0.08 -0.02 -0.09 -0.21 -0.03 -0.44 -0.17 -0.04 -0.46 11 1 -0.03 0.10 -0.04 -0.02 0.46 -0.15 -0.01 0.47 -0.15 12 6 0.08 0.02 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 13 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 -0.20 0.02 -0.06 0.04 0.00 0.00 0.02 0.00 -0.01 15 1 -0.22 -0.43 -0.06 0.05 0.10 0.02 0.03 0.07 0.01 16 1 -0.41 0.02 -0.12 0.10 -0.01 0.02 0.07 0.00 0.01 31 32 33 AG AU AG Frequencies -- 1855.4964 1858.0089 3199.1960 Red. masses -- 3.9995 4.0469 1.0573 Frc consts -- 8.1128 8.2313 6.3756 IR Inten -- 0.0000 16.8756 0.0000 Raman Activ -- 55.9686 0.0000 141.4083 Depolar (P) -- 0.1643 0.0000 0.1430 Depolar (U) -- 0.2823 0.0000 0.2502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 -0.10 -0.07 0.24 0.10 0.07 0.00 0.00 0.00 2 6 0.21 0.12 0.06 -0.21 -0.12 -0.06 0.00 0.00 0.00 3 1 0.24 -0.13 0.07 -0.25 0.13 -0.07 0.00 -0.01 0.00 4 1 0.02 -0.34 0.01 -0.02 0.34 -0.01 0.00 0.00 0.00 5 1 -0.32 0.17 -0.09 0.32 -0.17 0.09 0.00 0.01 0.00 6 6 0.03 0.01 0.01 -0.04 -0.01 -0.01 -0.01 0.02 -0.04 7 6 -0.03 -0.01 -0.01 -0.04 -0.01 -0.01 0.01 -0.02 0.04 8 1 0.11 -0.04 -0.01 -0.08 0.04 -0.01 0.18 0.20 0.49 9 1 -0.10 0.01 -0.02 0.12 -0.02 0.00 -0.04 -0.42 0.01 10 1 0.10 -0.01 0.02 0.12 -0.02 0.00 0.04 0.42 -0.01 11 1 -0.11 0.04 0.01 -0.08 0.04 -0.01 -0.18 -0.20 -0.49 12 6 0.24 0.10 0.07 0.24 0.10 0.07 0.00 0.00 0.00 13 6 -0.21 -0.12 -0.06 -0.21 -0.12 -0.06 0.00 0.00 0.00 14 1 -0.24 0.13 -0.07 -0.25 0.13 -0.07 0.00 0.01 0.00 15 1 -0.02 0.34 -0.01 -0.02 0.34 -0.01 0.00 0.00 0.00 16 1 0.32 -0.17 0.09 0.32 -0.17 0.09 0.00 -0.01 0.00 34 35 36 AU AG AU Frequencies -- 3206.4644 3229.3794 3253.5935 Red. masses -- 1.0579 1.1027 1.1048 Frc consts -- 6.4086 6.7757 6.8907 IR Inten -- 48.1564 0.0000 24.0009 Raman Activ -- 0.0000 111.5774 0.0000 Depolar (P) -- 0.0000 0.7454 0.0000 Depolar (U) -- 0.0000 0.8542 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 0.15 0.00 4 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.01 5 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 6 6 0.01 -0.02 0.04 -0.01 -0.06 -0.03 0.02 0.06 0.03 7 6 0.01 -0.02 0.04 0.01 0.06 0.03 0.02 0.06 0.03 8 1 -0.16 -0.19 -0.47 0.13 0.14 0.37 -0.14 -0.15 -0.40 9 1 0.05 0.46 -0.02 0.05 0.56 -0.04 -0.05 -0.51 0.04 10 1 0.05 0.46 -0.02 -0.05 -0.56 0.04 -0.05 -0.51 0.04 11 1 -0.16 -0.19 -0.47 -0.13 -0.14 -0.37 -0.14 -0.15 -0.40 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 0.15 0.00 15 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.01 16 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 37 38 39 AG AU AU Frequencies -- 3302.9205 3304.1776 3315.8264 Red. masses -- 1.0706 1.0695 1.0847 Frc consts -- 6.8814 6.8792 7.0265 IR Inten -- 0.0000 41.5498 12.1563 Raman Activ -- 48.7446 0.0000 0.0000 Depolar (P) -- 0.6414 0.0000 0.0000 Depolar (U) -- 0.7815 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.01 -0.04 0.00 2 6 -0.03 -0.01 -0.01 -0.03 -0.01 -0.01 0.03 0.03 0.01 3 1 -0.01 0.54 0.00 -0.01 0.50 0.00 -0.01 0.45 0.00 4 1 0.29 -0.16 0.08 0.31 -0.17 0.09 -0.23 0.13 -0.06 5 1 0.00 0.29 0.00 0.00 0.31 0.00 0.00 -0.47 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 0.01 0.01 0.03 0.02 0.02 0.06 0.02 0.01 0.04 9 1 0.00 0.05 0.00 0.01 0.11 -0.01 0.01 0.05 0.00 10 1 0.00 -0.05 0.00 0.01 0.11 -0.01 0.01 0.05 0.00 11 1 -0.01 -0.01 -0.03 0.02 0.02 0.06 0.02 0.01 0.04 12 6 0.00 0.04 0.00 0.00 -0.04 0.00 -0.01 -0.04 0.00 13 6 0.03 0.01 0.01 -0.03 -0.01 -0.01 0.03 0.03 0.01 14 1 0.01 -0.54 0.00 -0.01 0.50 0.00 -0.01 0.45 0.00 15 1 -0.29 0.16 -0.08 0.31 -0.17 0.09 -0.23 0.13 -0.06 16 1 0.00 -0.29 0.00 0.00 0.31 0.00 0.00 -0.47 0.00 40 41 42 AG AG AU Frequencies -- 3315.8324 3385.4731 3385.5231 Red. masses -- 1.0834 1.1139 1.1139 Frc consts -- 7.0181 7.5220 7.5222 IR Inten -- 0.0000 0.0000 45.2845 Raman Activ -- 253.4353 153.8467 0.0000 Depolar (P) -- 0.1523 0.5926 0.0000 Depolar (U) -- 0.2643 0.7442 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 6 0.03 0.03 0.01 0.04 -0.06 0.01 -0.04 0.06 -0.01 3 1 -0.01 0.43 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 4 1 -0.24 0.14 -0.07 -0.47 0.25 -0.13 0.47 -0.25 0.13 5 1 0.00 -0.48 0.00 0.01 0.43 0.00 -0.02 -0.43 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.01 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 9 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 10 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 11 1 -0.01 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 12 6 0.01 0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 6 -0.03 -0.03 -0.01 -0.04 0.06 -0.01 -0.04 0.06 -0.01 14 1 0.01 -0.43 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 15 1 0.24 -0.14 0.07 0.47 -0.25 0.13 0.47 -0.25 0.13 16 1 0.00 0.48 0.00 -0.01 -0.43 0.00 -0.02 -0.43 0.00 ------------------- - 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 113.517871323.130671340.02613 X 0.99998 0.00414 0.00570 Y -0.00387 0.99886 -0.04764 Z -0.00589 0.04762 0.99885 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76300 0.06546 0.06464 Rotational constants (GHZ): 15.89830 1.36399 1.34680 Zero-point vibrational energy 401691.3 (Joules/Mol) 96.00652 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.05 123.27 167.52 358.17 541.65 (Kelvin) 639.88 727.26 981.60 1071.57 1229.28 1403.62 1478.94 1510.68 1575.44 1600.09 1602.34 1669.28 1690.59 1693.79 1878.40 1981.77 2056.89 2076.64 2114.36 2116.64 2154.46 2321.86 2326.82 2369.67 2382.78 2669.64 2673.26 4602.92 4613.38 4646.35 4681.19 4752.16 4753.97 4770.73 4770.74 4870.93 4871.01 Zero-point correction= 0.152996 (Hartree/Particle) Thermal correction to Energy= 0.159969 Thermal correction to Enthalpy= 0.160913 Thermal correction to Gibbs Free Energy= 0.121626 Sum of electronic and zero-point Energies= -231.539539 Sum of electronic and thermal Energies= -231.532566 Sum of electronic and thermal Enthalpies= -231.531622 Sum of electronic and thermal Free Energies= -231.570909 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.382 23.386 82.687 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.801 Vibrational 98.605 17.424 16.756 Vibration 1 0.598 1.968 4.108 Vibration 2 0.601 1.959 3.757 Vibration 3 0.608 1.936 3.159 Vibration 4 0.662 1.765 1.738 Vibration 5 0.747 1.520 1.053 Vibration 6 0.804 1.373 0.812 Vibration 7 0.861 1.238 0.645 Q Log10(Q) Ln(Q) Total Bot 0.113739D-55 -55.944092 -128.816032 Total V=0 0.268593D+15 14.429095 33.224220 Vib (Bot) 0.242312D-68 -68.615626 -157.993317 Vib (Bot) 1 0.287879D+01 0.459210 1.057370 Vib (Bot) 2 0.240161D+01 0.380502 0.876139 Vib (Bot) 3 0.175659D+01 0.244670 0.563374 Vib (Bot) 4 0.784396D+00 -0.105465 -0.242842 Vib (Bot) 5 0.481452D+00 -0.317447 -0.730948 Vib (Bot) 6 0.387234D+00 -0.412027 -0.948727 Vib (Bot) 7 0.323563D+00 -0.490041 -1.128361 Vib (V=0) 0.572218D+02 1.757562 4.046935 Vib (V=0) 1 0.342189D+01 0.534266 1.230192 Vib (V=0) 2 0.295310D+01 0.470279 1.082857 Vib (V=0) 3 0.232636D+01 0.366678 0.844306 Vib (V=0) 4 0.143020D+01 0.155398 0.357816 Vib (V=0) 5 0.119412D+01 0.077046 0.177406 Vib (V=0) 6 0.113242D+01 0.054006 0.124353 Vib (V=0) 7 0.109556D+01 0.039637 0.091267 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160597D+06 5.205737 11.986651 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038150 0.000047032 0.000091311 2 6 0.000001826 -0.000032056 -0.000085668 3 1 -0.000006130 0.000006318 -0.000004116 4 1 0.000011350 0.000005640 0.000011759 5 1 -0.000010132 -0.000008142 0.000036811 6 6 -0.000095371 -0.000083404 0.000059876 7 6 0.000095371 0.000083404 -0.000059876 8 1 -0.000022905 0.000020168 -0.000044130 9 1 -0.000002538 -0.000000246 -0.000006372 10 1 0.000002538 0.000000246 0.000006372 11 1 0.000022905 -0.000020168 0.000044130 12 6 -0.000038150 -0.000047032 -0.000091311 13 6 -0.000001826 0.000032056 0.000085668 14 1 0.000006130 -0.000006318 0.000004116 15 1 -0.000011350 -0.000005640 -0.000011759 16 1 0.000010132 0.000008142 -0.000036811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095371 RMS 0.000043232 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 --- 0.00050 0.00077 0.00124 0.00452 0.01330 Eigenvalues --- 0.01578 0.01722 0.03495 0.03606 0.04132 Eigenvalues --- 0.05655 0.06000 0.07433 0.07455 0.07903 Eigenvalues --- 0.09021 0.09844 0.10807 0.11186 0.13839 Eigenvalues --- 0.16249 0.16813 0.18342 0.20644 0.21200 Eigenvalues --- 0.24759 0.26923 0.28981 0.35450 0.47918 Eigenvalues --- 0.55983 0.63131 0.64851 0.75767 0.81858 Eigenvalues --- 0.89485 0.90980 0.94009 1.05877 1.07859 Eigenvalues --- 1.70219 1.70240 Angle between quadratic step and forces= 66.06 degrees. ClnCor: largest displacement from symmetrization is 6.48D-12 for atom 16. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.53410 0.00004 0.00000 0.00010 0.00010 3.53421 Y1 -0.85849 0.00005 0.00000 0.00010 0.00011 -0.85838 Z1 -0.31966 0.00009 0.00000 0.00059 0.00058 -0.31908 X2 5.58615 0.00000 0.00000 0.00042 0.00042 5.58657 Y2 0.41399 -0.00003 0.00000 -0.00003 -0.00003 0.41396 Z2 0.27712 -0.00009 0.00000 -0.00044 -0.00045 0.27667 X3 3.57220 -0.00001 0.00000 -0.00003 -0.00003 3.57217 Y3 -2.89323 0.00001 0.00000 0.00011 0.00011 -2.89312 Z3 -0.31156 0.00000 0.00000 0.00067 0.00066 -0.31090 X4 7.31829 0.00001 0.00000 0.00051 0.00051 7.31880 Y4 -0.51840 0.00001 0.00000 0.00002 0.00002 -0.51838 Z4 0.77171 0.00001 0.00000 -0.00057 -0.00058 0.77113 X5 5.62159 -0.00001 0.00000 0.00029 0.00029 5.62189 Y5 2.44446 -0.00001 0.00000 -0.00005 -0.00004 2.44442 Z5 0.28898 0.00004 0.00000 0.00023 0.00022 0.28920 X6 1.02786 -0.00010 0.00000 -0.00003 -0.00003 1.02783 Y6 0.32017 -0.00008 0.00000 -0.00005 -0.00005 0.32012 Z6 -0.99732 0.00006 0.00000 0.00031 0.00031 -0.99700 X7 -1.02786 0.00010 0.00000 0.00003 0.00003 -1.02783 Y7 -0.32017 0.00008 0.00000 0.00005 0.00005 -0.32012 Z7 0.99732 -0.00006 0.00000 -0.00031 -0.00031 0.99700 X8 0.39656 -0.00002 0.00000 0.00028 0.00027 0.39683 Y8 -0.37589 0.00002 0.00000 0.00051 0.00051 -0.37537 Z8 -2.82071 -0.00004 0.00000 -0.00013 -0.00013 -2.82084 X9 1.22700 0.00000 0.00000 0.00007 0.00007 1.22706 Y9 2.35529 0.00000 0.00000 -0.00002 -0.00002 2.35527 Z9 -1.14086 -0.00001 0.00000 0.00044 0.00044 -1.14042 X10 -1.22700 0.00000 0.00000 -0.00007 -0.00007 -1.22706 Y10 -2.35529 0.00000 0.00000 0.00002 0.00002 -2.35527 Z10 1.14086 0.00001 0.00000 -0.00044 -0.00044 1.14042 X11 -0.39656 0.00002 0.00000 -0.00028 -0.00027 -0.39683 Y11 0.37589 -0.00002 0.00000 -0.00051 -0.00051 0.37537 Z11 2.82071 0.00004 0.00000 0.00013 0.00013 2.82084 X12 -3.53410 -0.00004 0.00000 -0.00010 -0.00010 -3.53421 Y12 0.85849 -0.00005 0.00000 -0.00010 -0.00011 0.85838 Z12 0.31966 -0.00009 0.00000 -0.00059 -0.00058 0.31908 X13 -5.58615 0.00000 0.00000 -0.00042 -0.00042 -5.58657 Y13 -0.41399 0.00003 0.00000 0.00003 0.00003 -0.41396 Z13 -0.27712 0.00009 0.00000 0.00044 0.00045 -0.27667 X14 -3.57220 0.00001 0.00000 0.00003 0.00003 -3.57217 Y14 2.89323 -0.00001 0.00000 -0.00011 -0.00011 2.89312 Z14 0.31156 0.00000 0.00000 -0.00067 -0.00066 0.31090 X15 -7.31829 -0.00001 0.00000 -0.00051 -0.00051 -7.31880 Y15 0.51840 -0.00001 0.00000 -0.00002 -0.00002 0.51838 Z15 -0.77171 -0.00001 0.00000 0.00057 0.00058 -0.77113 X16 -5.62159 0.00001 0.00000 -0.00029 -0.00029 -5.62189 Y16 -2.44446 0.00001 0.00000 0.00005 0.00004 -2.44442 Z16 -0.28898 -0.00004 0.00000 -0.00023 -0.00022 -0.28920 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000665 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-1.381966D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP87|Freq|RHF|3-21G|C6H10|KK2311|30-Nov-20 13|0||# freq hf/3-21g geom=connectivity||cope_KK_freq_HF_3-21G_E||0,1| C,1.87016747,-0.4542907,-0.16915863|C,2.95606188,0.21907392,0.14664631 |H,1.89032515,-1.53103187,-0.16487104|H,3.87266986,-0.27432515,0.40836 938|H,2.97481863,1.2935531,0.15292022|C,0.54392044,0.16942806,-0.52775 717|C,-0.54392044,-0.16942806,0.52775717|H,0.20984941,-0.19890983,-1.4 9265615|H,0.64929913,1.24636472,-0.6037169|H,-0.64929913,-1.24636472,0 .6037169|H,-0.20984941,0.19890983,1.49265615|C,-1.87016747,0.4542907,0 .16915863|C,-2.95606188,-0.21907392,-0.14664631|H,-1.89032515,1.531031 87,0.16487104|H,-3.87266986,0.27432515,-0.40836938|H,-2.97481863,-1.29 35531,-0.15292022||Version=EM64W-G09RevD.01|State=1-AG|HF=-231.6925352 |RMSD=4.108e-009|RMSF=4.323e-005|ZeroPoint=0.1529961|Thermal=0.1599692 |Dipole=0.,0.,0.|DipoleDeriv=0.1440338,0.036089,0.0922723,-0.1296669,0 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 30 13:23:34 2013.