Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9892. 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 17-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Chair+Bo at Transition Structures\Exercise (e)\QST2_Trial2_FREQ.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 -1.07056 -1.20556 -0.17787 C -1.38954 0.00106 0.41399 C -1.06788 1.20701 -0.17885 C 1.06979 1.2055 -0.17785 C 1.38949 -0.00125 0.41398 C 1.06857 -1.20675 -0.17885 H -1.27728 -2.12281 0.3411 H -1.56796 0.00163 1.47547 H 1.56831 -0.00176 1.47538 H 1.09451 -1.28062 -1.25024 H 1.27451 -2.12478 0.33901 H -1.0973 -1.28059 -1.24915 H -1.27372 2.1249 0.33931 H -1.09437 1.28095 -1.25021 H 1.09733 1.28042 -1.24912 H 1.27674 2.12263 0.3412 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 -1.070563 -1.205558 -0.177870 2 6 0 -1.389537 0.001056 0.413986 3 6 0 -1.067876 1.207013 -0.178850 4 6 0 1.069794 1.205495 -0.177846 5 6 0 1.389485 -0.001248 0.413978 6 6 0 1.068571 -1.206752 -0.178853 7 1 0 -1.277277 -2.122811 0.341101 8 1 0 -1.567961 0.001631 1.475467 9 1 0 1.568309 -0.001759 1.475376 10 1 0 1.094506 -1.280623 -1.250244 11 1 0 1.274510 -2.124785 0.339011 12 1 0 -1.097304 -1.280593 -1.249149 13 1 0 -1.273724 2.124900 0.339307 14 1 0 -1.094373 1.280946 -1.250212 15 1 0 1.097332 1.280422 -1.249124 16 1 0 1.276735 2.122632 0.341197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381287 0.000000 3 C 2.412573 1.381758 0.000000 4 C 3.224020 2.801652 2.137672 0.000000 5 C 2.802228 2.779023 2.801779 1.381553 0.000000 6 C 2.139134 2.802240 3.223456 2.412248 1.381186 7 H 1.073972 2.128080 3.376674 4.105567 3.408513 8 H 2.106711 1.076372 2.107082 3.337737 3.142174 9 H 3.338562 3.142516 3.338723 2.106923 1.076357 10 H 2.417259 3.253126 3.465850 2.707662 2.119775 11 H 2.571286 3.409100 4.105586 3.376361 2.127968 12 H 1.074237 2.119915 2.708245 3.467657 3.253742 13 H 3.376492 2.128311 1.073954 2.569987 3.408631 14 H 2.707986 2.120093 1.074237 2.416461 3.253168 15 H 3.468061 3.253803 2.416403 1.074248 2.119891 16 H 4.105616 3.408136 2.570216 1.073951 2.128115 6 7 8 9 10 6 C 0.000000 7 H 2.571482 0.000000 8 H 3.338902 2.425807 0.000000 9 H 2.106708 3.725963 3.136272 0.000000 10 H 1.074248 2.977753 4.020249 3.047783 0.000000 11 H 1.073954 2.551789 3.727307 2.425877 1.808520 12 H 2.417023 1.808484 3.047810 4.020441 2.191810 13 H 4.105453 4.247714 2.426047 3.726994 4.442158 14 H 3.466235 3.761821 3.047992 4.020453 3.369396 15 H 2.707830 4.444050 4.020260 3.047738 2.561047 16 H 3.376179 4.954469 3.725253 2.425781 3.761388 11 12 13 14 15 11 H 0.000000 12 H 2.976645 0.000000 13 H 4.955131 3.761875 0.000000 14 H 4.442549 2.561542 1.808589 0.000000 15 H 3.761516 3.372718 2.976267 2.191706 0.000000 16 H 4.247418 4.443783 2.550461 2.977108 1.808487 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 1.070563 -1.205558 0.177869 2 6 0 1.389537 0.001056 -0.413986 3 6 0 1.067876 1.207013 0.178850 4 6 0 -1.069794 1.205495 0.177846 5 6 0 -1.389485 -0.001248 -0.413978 6 6 0 -1.068571 -1.206752 0.178853 7 1 0 1.277277 -2.122811 -0.341101 8 1 0 1.567961 0.001631 -1.475467 9 1 0 -1.568309 -0.001759 -1.475376 10 1 0 -1.094506 -1.280623 1.250244 11 1 0 -1.274510 -2.124785 -0.339011 12 1 0 1.097304 -1.280593 1.249149 13 1 0 1.273724 2.124900 -0.339307 14 1 0 1.094373 1.280946 1.250212 15 1 0 -1.097332 1.280422 1.249124 16 1 0 -1.276735 2.122632 -0.341197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5359823 3.7615902 2.3816235 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 228.8724407351 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= 7.49D-03 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=4724547. 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) = -231.602802005 A.U. after 12 cycles NFock= 12 Conv=0.94D-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 canonical form, NReq=4700475. 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 4.03D+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 1.69D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.11D-03 6.08D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.64D-04 2.83D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.02D-05 1.02D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.66D-07 1.80D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.60D-09 2.47D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 7.60D-11 2.71D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 4.89D-12 5.37D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 8.95D-14 6.99D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 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 canonical form, NReq=4700843. 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= 4.62D-02 9.32D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.29D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.51D-07 9.96D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-09 6.58D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.57D-12 4.66D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.64D-14 2.67D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 62.74 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 -- -11.16950 -11.16894 -11.16861 -11.16832 -11.15175 Alpha occ. eigenvalues -- -11.15084 -1.09249 -1.03906 -0.94477 -0.87845 Alpha occ. eigenvalues -- -0.77590 -0.72500 -0.66478 -0.62734 -0.61205 Alpha occ. eigenvalues -- -0.56337 -0.54063 -0.52312 -0.50432 -0.48518 Alpha occ. eigenvalues -- -0.47664 -0.31378 -0.29192 Alpha virt. eigenvalues -- 0.14543 0.17111 0.26436 0.28743 0.30578 Alpha virt. eigenvalues -- 0.31837 0.34077 0.35696 0.37643 0.38704 Alpha virt. eigenvalues -- 0.38931 0.42541 0.43031 0.48101 0.53538 Alpha virt. eigenvalues -- 0.59327 0.63303 0.84119 0.87179 0.96825 Alpha virt. eigenvalues -- 0.96901 0.98626 1.00508 1.01011 1.07040 Alpha virt. eigenvalues -- 1.08319 1.09486 1.12998 1.16187 1.18676 Alpha virt. eigenvalues -- 1.25678 1.25782 1.31749 1.32585 1.32652 Alpha virt. eigenvalues -- 1.36827 1.37302 1.37348 1.40841 1.41349 Alpha virt. eigenvalues -- 1.43862 1.46657 1.47395 1.61249 1.78612 Alpha virt. eigenvalues -- 1.84881 1.86748 1.97415 2.11128 2.63460 Alpha virt. eigenvalues -- 2.69689 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342704 0.439589 -0.105918 -0.020050 -0.033074 0.080545 2 C 0.439589 5.282295 0.438819 -0.033164 -0.086229 -0.033079 3 C -0.105918 0.438819 5.342847 0.081596 -0.033171 -0.020058 4 C -0.020050 -0.033164 0.081596 5.342958 0.438758 -0.106001 5 C -0.033074 -0.086229 -0.033171 0.438758 5.282417 0.439607 6 C 0.080545 -0.033079 -0.020058 -0.106001 0.439607 5.342670 7 H 0.392463 -0.044218 0.003250 0.000121 0.000419 -0.009492 8 H -0.043447 0.407774 -0.043427 0.000474 -0.000299 0.000474 9 H 0.000470 -0.000301 0.000476 -0.043429 0.407787 -0.043427 10 H -0.016330 -0.000081 0.000333 0.000913 -0.054346 0.395258 11 H -0.009504 0.000419 0.000121 0.003253 -0.044226 0.392468 12 H 0.395234 -0.054315 0.000908 0.000332 -0.000079 -0.016324 13 H 0.003251 -0.044195 0.392425 -0.009584 0.000421 0.000121 14 H 0.000922 -0.054297 0.395186 -0.016396 -0.000073 0.000335 15 H 0.000332 -0.000075 -0.016395 0.395206 -0.054321 0.000915 16 H 0.000121 0.000422 -0.009573 0.392445 -0.044214 0.003254 7 8 9 10 11 12 1 C 0.392463 -0.043447 0.000470 -0.016330 -0.009504 0.395234 2 C -0.044218 0.407774 -0.000301 -0.000081 0.000419 -0.054315 3 C 0.003250 -0.043427 0.000476 0.000333 0.000121 0.000908 4 C 0.000121 0.000474 -0.043429 0.000913 0.003253 0.000332 5 C 0.000419 -0.000299 0.407787 -0.054346 -0.044226 -0.000079 6 C -0.009492 0.000474 -0.043427 0.395258 0.392468 -0.016324 7 H 0.468349 -0.002371 -0.000007 0.000228 -0.000084 -0.023497 8 H -0.002371 0.469664 0.000040 -0.000006 -0.000007 0.002373 9 H -0.000007 0.000040 0.469622 0.002373 -0.002371 -0.000006 10 H 0.000228 -0.000006 0.002373 0.477433 -0.023488 -0.001590 11 H -0.000084 -0.000007 -0.002371 -0.023488 0.468340 0.000226 12 H -0.023497 0.002373 -0.000006 -0.001590 0.000226 0.477405 13 H -0.000059 -0.002365 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002371 -0.000006 -0.000070 -0.000004 0.001743 15 H -0.000004 -0.000006 0.002373 0.001745 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002370 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003251 0.000922 0.000332 0.000121 2 C -0.044195 -0.054297 -0.000075 0.000422 3 C 0.392425 0.395186 -0.016395 -0.009573 4 C -0.009584 -0.016396 0.395206 0.392445 5 C 0.000421 -0.000073 -0.054321 -0.044214 6 C 0.000121 0.000335 0.000915 0.003254 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002365 0.002371 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002370 10 H -0.000004 -0.000070 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001743 -0.000070 -0.000004 13 H 0.468355 -0.023465 0.000229 -0.000085 14 H -0.023465 0.477424 -0.001594 0.000231 15 H 0.000229 -0.001594 0.477439 -0.023476 16 H -0.000085 0.000231 -0.023476 0.468397 Mulliken charges: 1 1 C -0.427309 2 C -0.219365 3 C -0.427419 4 C -0.427431 5 C -0.219379 6 C -0.427266 7 H 0.214932 8 H 0.208764 9 H 0.208782 10 H 0.217661 11 H 0.214946 12 H 0.217693 13 H 0.214990 14 H 0.217722 15 H 0.217731 16 H 0.214948 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005317 2 C -0.010601 3 C 0.005293 4 C 0.005247 5 C -0.010597 6 C 0.005341 APT charges: 1 1 C 0.064221 2 C -0.169225 3 C 0.064632 4 C 0.064569 5 C -0.169252 6 C 0.064357 7 H 0.005052 8 H 0.022984 9 H 0.022989 10 H 0.003778 11 H 0.005071 12 H 0.003816 13 H 0.004885 14 H 0.003664 15 H 0.003653 16 H 0.004805 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073090 2 C -0.146242 3 C 0.073182 4 C 0.073027 5 C -0.146263 6 C 0.073206 Electronic spatial extent (au): = 587.5544 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= 0.0002 Z= 0.1585 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8204 YY= -35.7184 ZZ= -36.1433 XY= -0.0062 XZ= 0.0002 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9263 YY= 3.1756 ZZ= 2.7507 XY= -0.0062 XZ= 0.0002 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0081 YYY= -0.0089 ZZZ= 1.4147 XYY= 0.0000 XXY= 0.0026 XXZ= -2.2548 XZZ= -0.0014 YZZ= -0.0003 YYZ= -1.4202 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -434.8344 YYYY= -307.7217 ZZZZ= -89.1399 XXXY= -0.0438 XXXZ= 0.0036 YYYX= -0.0071 YYYZ= -0.0069 ZZZX= 0.0009 ZZZY= -0.0024 XXYY= -116.4309 XXZZ= -75.9309 YYZZ= -68.2231 XXYZ= -0.0007 YYXZ= -0.0002 ZZXY= -0.0083 N-N= 2.288724407351D+02 E-N=-9.960922763833D+02 KE= 2.312153327737D+02 Exact polarizability: 63.686 -0.012 74.199 0.000 -0.019 50.328 Approx polarizability: 59.524 -0.014 74.106 0.000 -0.028 47.592 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 --- -840.8069 -8.2198 -7.5563 -6.2542 -0.0004 0.0003 Low frequencies --- 0.0005 154.9296 382.8638 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2686673 1.1587017 0.3262788 Diagonal vibrational hyperpolarizability: -0.0142164 0.2197329 -0.5580030 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 -- -840.8069 154.9286 382.8638 Red. masses -- 8.4391 2.2239 5.3898 Frc consts -- 3.5151 0.0315 0.4655 IR Inten -- 1.6476 0.0000 0.0600 Raman Activ -- 27.0197 0.1916 41.4620 Depolar (P) -- 0.7498 0.7500 0.1861 Depolar (U) -- 0.8570 0.8571 0.3138 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 -0.03 -0.01 0.04 0.16 0.29 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 0.03 0.01 0.04 -0.16 0.28 0.01 0.00 4 6 0.40 0.06 0.03 0.01 -0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 -0.05 0.00 0.00 -0.19 0.00 0.36 0.00 0.03 9 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.36 0.00 0.03 10 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 0.28 0.02 0.01 14 1 0.27 0.06 0.03 0.12 0.22 -0.17 0.07 0.00 0.00 15 1 -0.27 0.06 0.03 0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 0.03 -0.05 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 395.5982 442.2023 459.4635 Red. masses -- 4.5478 2.1411 2.1524 Frc consts -- 0.4193 0.2467 0.2677 IR Inten -- 0.0007 12.3827 0.0143 Raman Activ -- 21.0291 18.0192 1.7446 Depolar (P) -- 0.7500 0.7500 0.1292 Depolar (U) -- 0.8571 0.8571 0.2289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.04 -0.08 -0.01 -0.09 -0.07 -0.05 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 0.01 0.13 0.00 0.13 3 6 0.21 0.16 0.04 -0.08 0.00 -0.09 -0.07 0.05 -0.05 4 6 0.21 -0.16 -0.04 -0.08 0.00 0.09 0.07 0.04 -0.05 5 6 0.00 -0.14 0.00 0.16 0.00 -0.01 -0.14 0.00 0.11 6 6 -0.21 -0.16 0.04 -0.08 0.01 0.09 0.07 -0.04 -0.05 7 1 -0.23 0.16 -0.04 -0.04 0.00 -0.09 0.03 0.02 -0.15 8 1 0.00 0.17 0.00 0.53 0.00 0.07 0.46 0.00 0.18 9 1 0.00 -0.17 0.00 0.54 0.00 -0.07 -0.48 0.00 0.17 10 1 -0.22 -0.17 0.04 -0.24 0.07 0.09 0.18 -0.18 -0.06 11 1 -0.23 -0.16 0.04 -0.04 0.00 0.09 -0.03 0.02 -0.12 12 1 -0.22 0.17 -0.04 -0.23 -0.07 -0.09 -0.17 -0.23 -0.06 13 1 0.23 0.16 0.04 -0.04 0.00 -0.09 0.03 -0.02 -0.16 14 1 0.22 0.16 0.04 -0.23 0.06 -0.09 -0.17 0.23 -0.06 15 1 0.22 -0.16 -0.04 -0.24 -0.07 0.09 0.18 0.18 -0.06 16 1 0.23 -0.16 -0.04 -0.04 0.01 0.10 -0.03 -0.02 -0.12 7 8 9 A A A Frequencies -- 459.7947 494.4267 858.8914 Red. masses -- 1.7186 1.8151 1.4376 Frc consts -- 0.2141 0.2614 0.6248 IR Inten -- 2.6198 0.0416 0.1303 Raman Activ -- 0.7247 8.2068 5.1616 Depolar (P) -- 0.7430 0.2021 0.7287 Depolar (U) -- 0.8525 0.3362 0.8430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.02 -0.05 0.08 0.02 0.00 0.03 0.01 2 6 0.04 0.00 -0.11 0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.02 -0.08 0.02 -0.05 -0.08 0.02 0.00 -0.03 0.01 4 6 -0.01 0.09 -0.03 0.05 -0.08 0.02 0.00 -0.04 0.01 5 6 0.02 0.00 0.13 -0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.01 -0.09 -0.03 0.05 0.08 0.02 0.00 0.04 0.01 7 1 0.04 -0.04 0.27 0.01 -0.03 0.25 -0.38 0.03 -0.13 8 1 0.16 0.00 -0.09 0.32 0.00 -0.04 -0.23 0.00 -0.07 9 1 0.11 0.00 0.11 -0.32 0.00 -0.04 0.23 0.00 -0.07 10 1 -0.08 -0.37 -0.05 0.12 0.32 0.04 -0.21 -0.08 0.00 11 1 0.03 0.04 -0.28 -0.01 -0.03 0.25 0.38 0.03 -0.13 12 1 -0.10 0.35 0.05 -0.12 0.32 0.04 0.21 -0.08 0.00 13 1 0.03 0.04 0.27 0.01 0.03 0.25 -0.38 -0.03 -0.13 14 1 -0.10 -0.35 0.04 -0.12 -0.32 0.04 0.21 0.08 0.00 15 1 -0.08 0.37 -0.05 0.12 -0.32 0.04 -0.21 0.08 0.00 16 1 0.03 -0.04 -0.28 -0.01 0.03 0.25 0.38 -0.03 -0.13 10 11 12 A A A Frequencies -- 865.8589 872.3997 886.5806 Red. masses -- 1.2619 1.4589 1.0877 Frc consts -- 0.5574 0.6542 0.5037 IR Inten -- 15.6005 72.4725 7.7606 Raman Activ -- 1.0991 6.2067 0.6507 Depolar (P) -- 0.7498 0.7500 0.7500 Depolar (U) -- 0.8570 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.04 -0.03 0.03 0.02 0.01 0.02 0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.02 0.00 3 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 4 6 -0.04 0.03 0.04 -0.03 0.03 -0.02 0.01 0.02 -0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.02 0.00 6 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 7 1 -0.28 -0.06 0.05 -0.39 -0.01 -0.04 -0.37 0.07 -0.20 8 1 0.00 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 9 1 0.00 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 10 1 0.37 0.12 -0.03 0.13 0.02 -0.02 -0.18 -0.18 0.01 11 1 0.29 -0.06 0.05 -0.38 0.01 0.04 0.37 0.07 -0.20 12 1 -0.38 0.12 -0.03 0.12 -0.02 0.02 0.18 -0.18 0.01 13 1 0.29 -0.06 -0.05 -0.37 0.01 -0.04 0.37 0.07 0.20 14 1 0.37 0.12 0.03 0.13 0.02 0.02 -0.18 -0.18 -0.01 15 1 -0.38 0.12 0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.01 16 1 -0.28 -0.06 -0.05 -0.38 -0.01 0.04 -0.37 0.07 0.20 13 14 15 A A A Frequencies -- 981.6563 1085.5652 1105.9465 Red. masses -- 1.2307 1.0417 1.8282 Frc consts -- 0.6987 0.7232 1.3175 IR Inten -- 0.0003 0.0003 2.6193 Raman Activ -- 0.7643 3.8384 7.2310 Depolar (P) -- 0.7500 0.7500 0.0429 Depolar (U) -- 0.8571 0.8571 0.0823 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.07 0.01 -0.01 -0.02 -0.04 -0.11 -0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 -0.02 3 6 0.00 0.03 -0.07 -0.01 -0.01 0.02 -0.04 0.11 -0.01 4 6 0.00 -0.03 0.07 -0.01 0.01 -0.02 0.04 0.11 -0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 -0.02 6 6 0.00 -0.03 -0.07 0.01 0.01 0.02 0.04 -0.11 -0.01 7 1 -0.27 0.11 -0.19 -0.25 -0.16 0.14 0.18 -0.21 0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 -0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 -0.11 10 1 0.27 0.20 -0.04 0.24 -0.26 0.01 -0.09 0.07 0.01 11 1 -0.27 -0.11 0.19 -0.25 0.15 -0.14 -0.18 -0.20 0.23 12 1 0.27 -0.20 0.04 0.24 0.26 -0.01 0.09 0.07 0.01 13 1 0.27 0.11 0.19 0.25 -0.15 -0.14 0.18 0.20 0.23 14 1 -0.27 -0.20 -0.04 -0.24 0.26 0.01 0.09 -0.07 0.01 15 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 -0.09 -0.07 0.01 16 1 0.27 -0.11 -0.19 0.25 0.15 0.14 -0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.6484 1131.2476 1161.1196 Red. masses -- 1.0764 1.9133 1.2598 Frc consts -- 0.7951 1.4426 1.0007 IR Inten -- 0.2030 26.3657 0.1622 Raman Activ -- 0.0003 0.1181 19.1297 Depolar (P) -- 0.2257 0.7500 0.3241 Depolar (U) -- 0.3683 0.8571 0.4895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 -0.01 0.14 0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.03 0.00 0.02 3 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.03 0.00 0.02 6 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 0.03 0.06 0.00 7 1 0.19 0.16 -0.15 0.05 0.32 -0.27 0.36 0.20 -0.10 8 1 0.00 -0.26 0.00 0.18 0.00 0.07 -0.14 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 -0.08 0.12 0.00 0.00 10 1 0.25 -0.25 0.01 0.17 0.08 0.01 -0.24 -0.03 -0.01 11 1 -0.19 0.17 -0.15 0.05 -0.32 0.27 -0.35 0.20 -0.10 12 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 0.24 -0.03 -0.01 13 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 0.36 -0.20 -0.10 14 1 0.25 -0.25 -0.01 0.18 0.08 -0.01 0.24 0.03 -0.01 15 1 -0.25 -0.25 -0.01 0.17 -0.08 0.01 -0.24 0.03 -0.01 16 1 0.19 0.17 0.15 0.05 0.32 0.27 -0.35 -0.20 -0.10 19 20 21 A A A Frequencies -- 1162.7158 1188.2453 1198.7692 Red. masses -- 1.2204 1.2185 1.2363 Frc consts -- 0.9721 1.0137 1.0467 IR Inten -- 31.5928 0.0003 0.0056 Raman Activ -- 3.0038 5.3963 6.9292 Depolar (P) -- 0.7489 0.1411 0.7500 Depolar (U) -- 0.8564 0.2474 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 -0.07 -0.01 0.00 2 6 -0.06 0.00 -0.04 -0.03 0.00 -0.05 0.00 -0.01 0.00 3 6 0.03 0.02 0.03 -0.02 0.04 0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 -0.03 0.02 0.04 0.02 0.07 0.01 0.00 5 6 -0.06 0.00 0.04 0.03 0.00 -0.05 0.00 0.01 0.00 6 6 0.03 0.02 -0.03 0.02 -0.04 0.02 -0.07 0.01 0.00 7 1 -0.34 -0.07 -0.02 -0.03 -0.05 0.02 0.33 0.05 0.04 8 1 0.46 0.00 0.05 0.44 0.00 0.03 0.00 -0.02 0.00 9 1 0.46 0.00 -0.05 -0.44 0.00 0.03 0.00 0.02 0.00 10 1 0.09 0.02 -0.03 -0.38 -0.02 0.03 0.37 -0.02 0.00 11 1 -0.36 0.07 0.02 0.03 -0.05 0.02 0.33 -0.05 -0.04 12 1 0.09 -0.02 0.03 0.38 -0.02 0.03 0.37 0.02 0.00 13 1 -0.34 0.07 -0.02 -0.03 0.05 0.02 -0.33 0.05 -0.04 14 1 0.10 0.02 0.03 0.38 0.02 0.03 -0.36 0.02 0.00 15 1 0.09 -0.02 -0.03 -0.38 0.02 0.02 -0.36 -0.02 0.00 16 1 -0.36 -0.08 0.02 0.03 0.05 0.02 -0.33 -0.05 0.04 22 23 24 A A A Frequencies -- 1219.0738 1396.5685 1403.2266 Red. masses -- 1.2711 1.4473 2.0915 Frc consts -- 1.1130 1.6632 2.4264 IR Inten -- 20.3318 3.5267 2.0706 Raman Activ -- 3.2412 7.0667 2.6415 Depolar (P) -- 0.7500 0.7500 0.7497 Depolar (U) -- 0.8571 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 2 6 -0.02 0.00 -0.01 0.00 0.10 0.00 -0.04 0.00 0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 4 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 7 1 -0.13 0.05 -0.09 -0.12 -0.09 0.06 -0.15 -0.07 0.04 8 1 -0.14 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 9 1 -0.14 0.00 0.02 0.00 0.50 0.00 -0.04 -0.01 -0.18 10 1 -0.44 0.06 0.01 0.23 -0.19 0.05 0.06 -0.41 0.06 11 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 12 1 -0.44 -0.06 -0.01 -0.23 -0.19 0.05 0.06 0.42 -0.07 13 1 -0.14 -0.05 -0.10 0.11 -0.08 -0.06 -0.16 0.07 0.04 14 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 0.06 -0.42 -0.07 15 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.07 16 1 -0.14 0.05 0.10 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 25 26 27 A A A Frequencies -- 1417.8619 1423.4438 1582.9964 Red. masses -- 1.8737 1.3466 1.3356 Frc consts -- 2.2193 1.6076 1.9719 IR Inten -- 0.1066 0.0002 10.4010 Raman Activ -- 9.9340 8.6767 0.0185 Depolar (P) -- 0.0498 0.7499 0.7363 Depolar (U) -- 0.0949 0.8571 0.8481 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.08 -0.02 -0.04 0.06 0.02 -0.01 -0.03 2 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.01 -0.01 -0.08 0.02 -0.04 -0.05 -0.02 -0.01 0.03 4 6 -0.01 -0.01 -0.08 0.02 0.04 0.06 0.02 -0.01 0.03 5 6 0.03 0.00 0.16 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 -0.01 0.01 -0.09 -0.02 0.04 -0.06 -0.02 -0.01 -0.03 7 1 -0.10 -0.08 0.06 0.02 -0.05 0.06 -0.08 -0.19 0.24 8 1 -0.01 0.00 0.16 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 0.02 -0.01 0.17 0.00 -0.63 0.00 0.00 -0.49 0.00 10 1 -0.20 0.40 -0.06 -0.03 0.20 -0.05 -0.01 -0.15 -0.03 11 1 0.10 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 12 1 0.20 0.39 -0.06 -0.03 -0.20 0.05 0.01 -0.15 -0.03 13 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 14 1 0.20 -0.39 -0.06 0.02 -0.19 -0.05 -0.01 -0.15 0.03 15 1 -0.20 -0.39 -0.06 0.03 0.19 0.05 0.01 -0.15 0.03 16 1 0.11 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7656 1671.4621 1686.9857 Red. masses -- 1.1983 1.2692 1.3865 Frc consts -- 1.8069 2.0892 2.3249 IR Inten -- 0.0002 0.5845 3.4340 Raman Activ -- 9.2720 3.5573 18.2987 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 0.01 -0.03 -0.01 -0.06 0.04 -0.02 0.02 0.01 2 6 0.00 0.08 0.00 0.02 0.00 -0.03 0.01 -0.07 -0.02 3 6 0.00 0.01 0.03 -0.01 0.06 0.04 0.01 0.09 0.04 4 6 0.00 -0.01 -0.03 -0.01 -0.06 -0.04 -0.01 0.09 0.04 5 6 0.00 -0.08 0.00 0.02 0.00 0.03 -0.01 -0.07 -0.02 6 6 0.00 -0.01 0.03 -0.01 0.06 -0.04 0.02 0.02 0.01 7 1 -0.03 -0.19 0.30 0.03 0.16 -0.33 0.05 0.05 -0.02 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.18 -0.02 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.18 -0.02 10 1 0.05 0.26 0.04 -0.04 -0.32 -0.06 -0.03 -0.04 0.00 11 1 -0.03 0.19 -0.31 0.03 -0.16 0.33 -0.05 0.05 -0.02 12 1 0.05 -0.26 -0.04 -0.04 0.32 0.06 0.03 -0.04 0.00 13 1 0.03 -0.19 -0.30 0.03 -0.16 -0.33 -0.04 -0.16 -0.42 14 1 -0.05 -0.26 0.03 -0.04 -0.32 0.06 -0.11 -0.46 0.08 15 1 -0.05 0.26 -0.04 -0.04 0.32 -0.06 0.11 -0.47 0.08 16 1 0.03 0.19 0.31 0.03 0.16 0.33 0.04 -0.16 -0.42 31 32 33 A A A Frequencies -- 1687.3781 1747.5710 3301.9839 Red. masses -- 1.3358 2.8561 1.0705 Frc consts -- 2.2408 5.1391 6.8770 IR Inten -- 5.1062 0.0000 0.2968 Raman Activ -- 15.6641 21.8348 20.5150 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 0.09 -0.04 0.02 0.12 -0.03 0.00 -0.02 0.01 2 6 -0.01 -0.06 0.02 0.00 -0.22 0.00 -0.01 0.00 0.04 3 6 0.01 0.00 -0.02 -0.02 0.12 0.03 0.00 0.02 0.01 4 6 -0.01 0.00 -0.02 -0.02 -0.12 -0.03 0.00 -0.02 -0.01 5 6 0.01 -0.06 0.02 0.00 0.22 0.00 -0.01 0.00 -0.04 6 6 0.01 0.09 -0.04 0.02 -0.12 0.04 0.00 0.02 -0.01 7 1 0.03 -0.17 0.43 0.01 0.00 0.20 -0.05 0.22 0.13 8 1 0.00 0.14 0.03 0.00 0.38 0.00 0.09 0.00 -0.54 9 1 0.00 0.14 0.03 0.00 -0.38 0.00 0.09 0.00 0.52 10 1 -0.11 -0.46 -0.08 0.02 0.30 0.08 0.00 -0.01 0.19 11 1 -0.03 -0.17 0.43 0.01 0.00 -0.20 -0.05 -0.22 -0.13 12 1 0.11 -0.46 -0.08 0.02 -0.30 -0.08 0.00 0.01 -0.19 13 1 -0.05 0.08 0.10 -0.01 0.00 -0.20 -0.05 -0.22 0.13 14 1 0.00 0.05 -0.02 -0.01 -0.30 0.07 0.00 -0.01 -0.19 15 1 0.00 0.06 -0.02 -0.02 0.30 -0.08 0.00 0.01 0.19 16 1 0.05 0.08 0.11 -0.01 0.00 0.20 -0.05 0.22 -0.13 34 35 36 A A A Frequencies -- 3302.7485 3307.3335 3308.9593 Red. masses -- 1.0589 1.0814 1.0758 Frc consts -- 6.8057 6.9697 6.9402 IR Inten -- 0.0006 27.4069 31.1121 Raman Activ -- 27.1191 77.2457 2.4158 Depolar (P) -- 0.7500 0.7051 0.7494 Depolar (U) -- 0.8571 0.8270 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.04 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.00 0.04 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 -0.05 0.26 0.16 0.03 -0.15 -0.09 -0.03 0.17 0.10 8 1 0.00 0.00 0.00 -0.11 0.00 0.65 -0.07 0.00 0.40 9 1 0.00 0.00 0.00 0.11 0.00 0.64 -0.07 0.00 -0.43 10 1 0.00 -0.02 0.39 0.00 0.00 0.07 0.00 -0.02 0.35 11 1 -0.05 -0.26 -0.16 -0.03 -0.16 -0.09 -0.03 -0.16 -0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.05 0.00 0.02 -0.35 13 1 0.05 0.26 -0.16 0.03 0.15 -0.09 -0.03 -0.17 0.10 14 1 0.00 0.02 0.39 0.00 0.00 0.05 0.00 -0.02 -0.35 15 1 0.00 -0.02 -0.39 0.00 0.00 0.07 0.00 0.02 0.34 16 1 0.05 -0.26 0.16 -0.03 0.16 -0.09 -0.03 0.16 -0.10 37 38 39 A A A Frequencies -- 3317.4081 3324.5743 3379.5699 Red. masses -- 1.0557 1.0645 1.1151 Frc consts -- 6.8453 6.9324 7.5036 IR Inten -- 31.0790 1.0414 0.0006 Raman Activ -- 0.2885 362.4843 23.3444 Depolar (P) -- 0.7482 0.0785 0.7500 Depolar (U) -- 0.8560 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 4 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 7 1 -0.06 0.29 0.17 0.05 -0.26 -0.15 0.07 -0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 10 1 0.00 0.02 -0.36 0.00 -0.02 0.36 0.00 -0.03 0.31 11 1 0.06 0.29 0.17 -0.05 -0.26 -0.15 0.07 0.34 0.19 12 1 0.00 0.02 -0.36 0.00 -0.02 0.36 0.00 0.03 -0.31 13 1 0.06 0.29 -0.17 0.05 0.26 -0.15 -0.07 -0.33 0.19 14 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 0.02 0.30 15 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 -0.03 -0.30 16 1 -0.06 0.29 -0.17 -0.05 0.26 -0.15 -0.07 0.33 -0.19 40 41 42 A A A Frequencies -- 3383.6864 3396.6808 3403.5240 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5202 7.5724 7.6022 IR Inten -- 1.5778 12.5527 40.1504 Raman Activ -- 36.1563 92.0075 97.5327 Depolar (P) -- 0.7500 0.7500 0.6054 Depolar (U) -- 0.8571 0.8571 0.7542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 0.07 -0.32 -0.18 -0.07 0.31 0.17 0.06 -0.30 -0.16 8 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 9 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 0.32 0.18 0.07 0.32 0.17 -0.06 -0.30 -0.17 12 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 0.07 0.33 -0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 14 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.31 0.00 -0.03 -0.33 0.00 -0.03 -0.34 16 1 0.07 -0.33 0.19 -0.07 0.31 -0.17 -0.06 0.30 -0.17 ------------------- - 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 -- 397.87219 479.78146 757.77770 X 1.00000 -0.00036 0.00000 Y 0.00036 1.00000 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21769 0.18053 0.11430 Rotational constants (GHZ): 4.53598 3.76159 2.38162 1 imaginary frequencies ignored. Zero-point vibrational energy 398779.5 (Joules/Mol) 95.31059 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 222.91 550.85 569.18 636.23 661.06 (Kelvin) 661.54 711.37 1235.75 1245.78 1255.19 1275.59 1412.38 1561.88 1591.21 1610.92 1627.61 1670.59 1672.89 1709.62 1724.76 1753.97 2009.35 2018.93 2039.98 2048.02 2277.58 2301.70 2404.86 2427.19 2427.76 2514.36 4750.81 4751.91 4758.51 4760.85 4773.00 4783.31 4862.44 4868.36 4887.06 4896.91 Zero-point correction= 0.151887 (Hartree/Particle) Thermal correction to Energy= 0.157514 Thermal correction to Enthalpy= 0.158458 Thermal correction to Gibbs Free Energy= 0.123043 Sum of electronic and zero-point Energies= -231.450915 Sum of electronic and thermal Energies= -231.445288 Sum of electronic and thermal Enthalpies= -231.444344 Sum of electronic and thermal Free Energies= -231.479759 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.842 21.552 74.538 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.473 Vibrational 97.064 15.590 8.936 Vibration 1 0.620 1.897 2.611 Vibration 2 0.752 1.507 1.028 Vibration 3 0.762 1.480 0.979 Vibration 4 0.802 1.378 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.262 0.672 Q Log10(Q) Ln(Q) Total Bot 0.253756D-56 -56.595584 -130.316147 Total V=0 0.185130D+14 13.267477 30.549495 Vib (Bot) 0.637688D-69 -69.195392 -159.328278 Vib (Bot) 1 0.130690D+01 0.116242 0.267658 Vib (Bot) 2 0.471297D+00 -0.326705 -0.752266 Vib (Bot) 3 0.451996D+00 -0.344866 -0.794082 Vib (Bot) 4 0.390246D+00 -0.408661 -0.940978 Vib (Bot) 5 0.370353D+00 -0.431384 -0.993299 Vib (Bot) 6 0.369985D+00 -0.431816 -0.994294 Vib (Bot) 7 0.334052D+00 -0.476186 -1.096458 Vib (V=0) 0.465232D+01 0.667669 1.537365 Vib (V=0) 1 0.189928D+01 0.278589 0.641475 Vib (V=0) 2 0.118711D+01 0.074491 0.171522 Vib (V=0) 3 0.117402D+01 0.069675 0.160432 Vib (V=0) 4 0.113426D+01 0.054715 0.125985 Vib (V=0) 5 0.112222D+01 0.050079 0.115311 Vib (V=0) 6 0.112200D+01 0.049994 0.115116 Vib (V=0) 7 0.110132D+01 0.041915 0.096513 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136148D+06 5.134011 11.821497 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000302625 -0.000028084 0.000040079 2 6 -0.000126909 -0.000000518 -0.000097447 3 6 0.000091538 -0.000018847 0.000104344 4 6 -0.000104144 0.000182624 -0.000022020 5 6 0.000190706 -0.000086764 0.000004439 6 6 0.000319073 -0.000119335 0.000038809 7 1 -0.000000918 0.000021169 -0.000000902 8 1 0.000083181 0.000008523 0.000000381 9 1 -0.000101611 -0.000010428 0.000015867 10 1 -0.000061188 0.000004907 -0.000003925 11 1 -0.000007739 0.000001142 -0.000002285 12 1 0.000057040 0.000012501 -0.000010430 13 1 -0.000036853 -0.000000461 -0.000022862 14 1 -0.000021800 0.000014612 -0.000014554 15 1 -0.000013741 0.000013452 -0.000013481 16 1 0.000035989 0.000005507 -0.000016012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319073 RMS 0.000088478 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 --- -0.29543 0.00199 0.01296 0.01326 0.01570 Eigenvalues --- 0.01644 0.02298 0.02730 0.03246 0.03731 Eigenvalues --- 0.04346 0.04498 0.04594 0.05868 0.06305 Eigenvalues --- 0.08688 0.08963 0.09431 0.10100 0.10704 Eigenvalues --- 0.12090 0.17014 0.17225 0.18889 0.19087 Eigenvalues --- 0.19180 0.25777 0.26412 0.32088 0.34766 Eigenvalues --- 0.46092 0.54469 0.68661 0.70928 0.88219 Eigenvalues --- 1.02233 1.02848 1.04587 1.12930 1.25069 Eigenvalues --- 1.26054 1.39749 Eigenvalue 1 is -2.95D-01 should be greater than 0.000000 Eigenvector: X3 X4 X6 X1 Y2 1 0.48058 -0.48051 0.47998 -0.47993 -0.13603 Y5 Y4 Y1 Y3 Y6 1 -0.13588 0.06845 0.06822 0.06783 0.06759 Angle between quadratic step and forces= 64.95 degrees. Linear search not attempted -- first point. TrRot= 0.000041 -0.000003 -0.000053 0.000000 0.000007 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.02307 -0.00030 0.00000 -0.00197 -0.00193 -2.02500 Y1 -2.27817 -0.00003 0.00000 0.00017 0.00016 -2.27801 Z1 -0.33612 0.00004 0.00000 -0.00094 -0.00098 -0.33710 X2 -2.62584 -0.00013 0.00000 -0.00044 -0.00040 -2.62624 Y2 0.00199 0.00000 0.00000 -0.00041 -0.00042 0.00158 Z2 0.78232 -0.00010 0.00000 -0.00019 -0.00023 0.78209 X3 -2.01799 0.00009 0.00000 -0.00089 -0.00085 -2.01884 Y3 2.28092 -0.00002 0.00000 0.00055 0.00055 2.28147 Z3 -0.33798 0.00010 0.00000 0.00096 0.00092 -0.33706 X4 2.02162 -0.00010 0.00000 0.00078 0.00082 2.02244 Y4 2.27806 0.00018 0.00000 0.00035 0.00035 2.27840 Z4 -0.33608 -0.00002 0.00000 -0.00101 -0.00108 -0.33716 X5 2.62575 0.00019 0.00000 0.00063 0.00068 2.62643 Y5 -0.00236 -0.00009 0.00000 -0.00004 -0.00005 -0.00240 Z5 0.78230 0.00000 0.00000 -0.00026 -0.00033 0.78197 X6 2.01931 0.00032 0.00000 0.00233 0.00237 2.02167 Y6 -2.28043 -0.00012 0.00000 -0.00065 -0.00065 -2.28108 Z6 -0.33798 0.00004 0.00000 0.00087 0.00080 -0.33718 X7 -2.41370 0.00000 0.00000 -0.00109 -0.00104 -2.41475 Y7 -4.01153 0.00002 0.00000 -0.00021 -0.00021 -4.01175 Z7 0.64459 0.00000 0.00000 -0.00153 -0.00156 0.64302 X8 -2.96302 0.00008 0.00000 0.00176 0.00182 -2.96119 Y8 0.00308 0.00001 0.00000 -0.00097 -0.00098 0.00211 Z8 2.78823 0.00000 0.00000 0.00017 0.00014 2.78837 X9 2.96368 -0.00010 0.00000 -0.00227 -0.00221 2.96147 Y9 -0.00332 -0.00001 0.00000 0.00095 0.00095 -0.00238 Z9 2.78806 0.00002 0.00000 0.00025 0.00018 2.78824 X10 2.06832 -0.00006 0.00000 0.00105 0.00108 2.06939 Y10 -2.42003 0.00000 0.00000 -0.00219 -0.00219 -2.42222 Z10 -2.36262 0.00000 0.00000 0.00095 0.00089 -2.36173 X11 2.40848 -0.00001 0.00000 0.00031 0.00036 2.40883 Y11 -4.01526 0.00000 0.00000 -0.00014 -0.00014 -4.01540 Z11 0.64064 0.00000 0.00000 0.00236 0.00229 0.64293 X12 -2.07360 0.00006 0.00000 0.00057 0.00059 -2.07301 Y12 -2.41997 0.00001 0.00000 0.00091 0.00091 -2.41906 Z12 -2.36055 -0.00001 0.00000 -0.00106 -0.00110 -2.36165 X13 -2.40699 -0.00004 0.00000 -0.00166 -0.00162 -2.40861 Y13 4.01548 0.00000 0.00000 -0.00018 -0.00019 4.01529 Z13 0.64120 -0.00002 0.00000 0.00201 0.00197 0.64317 X14 -2.06807 -0.00002 0.00000 -0.00164 -0.00162 -2.06968 Y14 2.42064 0.00001 0.00000 0.00182 0.00181 2.42245 Z14 -2.36256 -0.00001 0.00000 0.00103 0.00099 -2.36157 X15 2.07366 -0.00001 0.00000 -0.00029 -0.00026 2.07340 Y15 2.41965 0.00001 0.00000 -0.00035 -0.00035 2.41929 Z15 -2.36050 -0.00001 0.00000 -0.00110 -0.00117 -2.36167 X16 2.41268 0.00004 0.00000 0.00216 0.00220 2.41488 Y16 4.01119 0.00001 0.00000 0.00045 0.00044 4.01164 Z16 0.64477 -0.00002 0.00000 -0.00166 -0.00173 0.64304 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.002368 0.001800 NO RMS Displacement 0.001185 0.001200 YES Predicted change in Energy=-1.646195D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RHF|3-21G|C6H10|KFL13|17-Dec-2015| 0||# freq hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-1.07056257,-1.2055576,-0.1778695|C,-1.3895369,0.00 105559,0.41398594|C,-1.06787644,1.20701331,-0.17884996|C,1.06979438,1. 20549545,-0.17784644|C,1.38948522,-0.00124785,0.41397782|C,1.06857084, -1.20675225,-0.17885267|H,-1.27727691,-2.12281145,0.34110054|H,-1.5679 6118,0.00163117,1.47546653|H,1.56830927,-0.00175948,1.47537556|H,1.094 50562,-1.28062283,-1.25024412|H,1.27451037,-2.12478469,0.33901113|H,-1 .09730416,-1.28059328,-1.24914895|H,-1.27372394,2.12490025,0.33930697| H,-1.09437338,1.28094639,-1.25021188|H,1.09733219,1.2804221,-1.2491242 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 14:47:01 2015.