Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4872. 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 25-Oct-2013 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\CHAIR_TS_GUESS_FREEZ EMODE2_OPT_FREQ.chk Default route: MaxDisk=10GB ---------------------------------------- # freq rb3lyp/6-31g(d) 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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=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 -1.43139 0. 0.26018 H -1.8232 0. 1.27791 H -0.81426 1.2999 -1.33119 H -1.31164 2.14527 0.19153 C -0.95036 1.21864 -0.2542 C -0.95036 -1.21864 -0.2542 H -1.31165 -2.14527 0.19153 H -0.81426 -1.2999 -1.33119 C 1.43139 0. -0.26018 H 1.8232 0. -1.27791 H 0.81426 -1.2999 1.33119 H 1.31164 -2.14527 -0.19153 C 0.95036 -1.21864 0.2542 C 0.95037 1.21864 0.2542 H 1.31164 2.14527 -0.19153 H 0.81426 1.2999 1.33119 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 -1.431389 0.000000 0.260182 2 1 0 -1.823196 0.000000 1.277905 3 1 0 -0.814256 1.299896 -1.331188 4 1 0 -1.311644 2.145265 0.191534 5 6 0 -0.950364 1.218635 -0.254200 6 6 0 -0.950364 -1.218635 -0.254200 7 1 0 -1.311645 -2.145265 0.191533 8 1 0 -0.814256 -1.299896 -1.331188 9 6 0 1.431389 0.000000 -0.260182 10 1 0 1.823196 0.000000 -1.277905 11 1 0 0.814256 -1.299896 1.331188 12 1 0 1.311644 -2.145265 -0.191533 13 6 0 0.950364 -1.218635 0.254200 14 6 0 0.950365 1.218635 0.254200 15 1 0 1.311644 2.145265 -0.191534 16 1 0 0.814257 1.299896 1.331188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090538 0.000000 3 H 2.145470 3.084648 0.000000 4 H 2.149701 2.458465 1.811277 0.000000 5 C 1.407496 2.143421 1.088592 1.089883 0.000000 6 C 1.407496 2.143421 2.742522 3.412481 2.437270 7 H 2.149701 2.458465 3.799370 4.290530 3.412481 8 H 2.145470 3.084648 2.599792 3.799370 2.742522 9 C 2.909687 3.599727 2.807081 3.511473 2.675417 10 H 3.599727 4.452902 2.940871 4.072915 3.197761 11 H 2.807081 2.940871 4.061923 4.205639 3.459818 12 H 3.511472 4.072914 4.205639 5.043513 4.054187 13 C 2.675417 3.197761 3.459818 4.054187 3.132335 14 C 2.675418 3.197762 2.373593 2.445252 1.967547 15 H 3.511473 4.072915 2.555956 2.651109 2.445251 16 H 2.807082 2.940872 3.120945 2.555957 2.373593 6 7 8 9 10 6 C 0.000000 7 H 1.089883 0.000000 8 H 1.088592 1.811277 0.000000 9 C 2.675417 3.511473 2.807081 0.000000 10 H 3.197761 4.072915 2.940871 1.090538 0.000000 11 H 2.373593 2.555957 3.120945 2.145470 3.084648 12 H 2.445251 2.651110 2.555956 2.149701 2.458465 13 C 1.967546 2.445252 2.373593 1.407496 2.143421 14 C 3.132336 4.054188 3.459818 1.407496 2.143420 15 H 4.054187 5.043514 4.205639 2.149701 2.458465 16 H 3.459818 4.205640 4.061923 2.145470 3.084648 11 12 13 14 15 11 H 0.000000 12 H 1.811277 0.000000 13 C 1.088592 1.089883 0.000000 14 C 2.742522 3.412481 2.437270 0.000000 15 H 3.799370 4.290530 3.412481 1.089883 0.000000 16 H 2.599792 3.799369 2.742522 1.088592 1.811277 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 -1.431389 0.000009 0.260182 2 1 0 -1.823196 0.000012 1.277905 3 1 0 -0.814248 1.299901 -1.331188 4 1 0 -1.311630 2.145274 0.191534 5 6 0 -0.950356 1.218641 -0.254200 6 6 0 -0.950372 -1.218629 -0.254200 7 1 0 -1.311659 -2.145256 0.191533 8 1 0 -0.814265 -1.299891 -1.331188 9 6 0 1.431389 -0.000009 -0.260182 10 1 0 1.823196 -0.000012 -1.277905 11 1 0 0.814247 -1.299901 1.331188 12 1 0 1.311630 -2.145274 -0.191533 13 6 0 0.950356 -1.218641 0.254200 14 6 0 0.950373 1.218629 0.254200 15 1 0 1.311658 2.145256 -0.191534 16 1 0 0.814265 1.299891 1.331188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147756 4.0709038 2.4592517 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6276195317 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556983030 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. 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=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.55D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.91D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 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) (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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24482 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04006 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831591 0.377856 -0.033089 -0.028095 0.552866 0.552865 2 H 0.377856 0.616931 0.005619 -0.007270 -0.053272 -0.053272 3 H -0.033089 0.005619 0.575623 -0.041723 0.375396 -0.008052 4 H -0.028095 -0.007270 -0.041723 0.577363 0.359563 0.005478 5 C 0.552866 -0.053272 0.375396 0.359563 5.092113 -0.047609 6 C 0.552865 -0.053272 -0.008052 0.005478 -0.047609 5.092113 7 H -0.028095 -0.007270 -0.000122 -0.000204 0.005478 0.359563 8 H -0.033089 0.005619 0.004809 -0.000122 -0.008052 0.375396 9 C -0.055274 -0.000547 -0.007663 0.002172 -0.040062 -0.040062 10 H -0.000547 0.000027 0.001524 -0.000048 -0.001121 -0.001121 11 H -0.007663 0.001524 0.000066 -0.000044 -0.000150 -0.023416 12 H 0.002172 -0.000048 -0.000044 -0.000002 0.000565 -0.009392 13 C -0.040062 -0.001121 -0.000150 0.000565 -0.021657 0.148781 14 C -0.040062 -0.001121 -0.023416 -0.009391 0.148781 -0.021657 15 H 0.002172 -0.000048 -0.002091 -0.000788 -0.009392 0.000565 16 H -0.007663 0.001524 0.002412 -0.002091 -0.023416 -0.000150 7 8 9 10 11 12 1 C -0.028095 -0.033089 -0.055274 -0.000547 -0.007663 0.002172 2 H -0.007270 0.005619 -0.000547 0.000027 0.001524 -0.000048 3 H -0.000122 0.004809 -0.007663 0.001524 0.000066 -0.000044 4 H -0.000204 -0.000122 0.002172 -0.000048 -0.000044 -0.000002 5 C 0.005478 -0.008052 -0.040062 -0.001121 -0.000150 0.000565 6 C 0.359563 0.375396 -0.040062 -0.001121 -0.023416 -0.009392 7 H 0.577363 -0.041723 0.002172 -0.000048 -0.002091 -0.000788 8 H -0.041723 0.575623 -0.007663 0.001524 0.002412 -0.002091 9 C 0.002172 -0.007663 4.831592 0.377856 -0.033089 -0.028095 10 H -0.000048 0.001524 0.377856 0.616931 0.005619 -0.007270 11 H -0.002091 0.002412 -0.033089 0.005619 0.575623 -0.041723 12 H -0.000788 -0.002091 -0.028095 -0.007270 -0.041723 0.577363 13 C -0.009392 -0.023416 0.552865 -0.053272 0.375396 0.359563 14 C 0.000565 -0.000150 0.552866 -0.053272 -0.008052 0.005478 15 H -0.000002 -0.000044 -0.028095 -0.007270 -0.000122 -0.000204 16 H -0.000044 0.000066 -0.033089 0.005619 0.004809 -0.000122 13 14 15 16 1 C -0.040062 -0.040062 0.002172 -0.007663 2 H -0.001121 -0.001121 -0.000048 0.001524 3 H -0.000150 -0.023416 -0.002091 0.002412 4 H 0.000565 -0.009391 -0.000788 -0.002091 5 C -0.021657 0.148781 -0.009392 -0.023416 6 C 0.148781 -0.021657 0.000565 -0.000150 7 H -0.009392 0.000565 -0.000002 -0.000044 8 H -0.023416 -0.000150 -0.000044 0.000066 9 C 0.552865 0.552866 -0.028095 -0.033089 10 H -0.053272 -0.053272 -0.007270 0.005619 11 H 0.375396 -0.008052 -0.000122 0.004809 12 H 0.359563 0.005478 -0.000204 -0.000122 13 C 5.092113 -0.047609 0.005478 -0.008052 14 C -0.047609 5.092113 0.359563 0.375396 15 H 0.005478 0.359563 0.577363 -0.041723 16 H -0.008052 0.375396 -0.041723 0.575623 Mulliken charges: 1 1 C -0.045884 2 H 0.114868 3 H 0.150901 4 H 0.144637 5 C -0.330029 6 C -0.330029 7 H 0.144637 8 H 0.150901 9 C -0.045885 10 H 0.114868 11 H 0.150901 12 H 0.144637 13 C -0.330029 14 C -0.330029 15 H 0.144637 16 H 0.150901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068984 5 C -0.034492 6 C -0.034492 9 C 0.068983 13 C -0.034492 14 C -0.034492 APT charges: 1 1 C -0.199718 2 H 0.009248 3 H -0.029318 4 H -0.001758 5 C 0.126311 6 C 0.126311 7 H -0.001758 8 H -0.029318 9 C -0.199718 10 H 0.009248 11 H -0.029318 12 H -0.001758 13 C 0.126311 14 C 0.126311 15 H -0.001757 16 H -0.029318 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190470 5 C 0.095235 6 C 0.095235 9 C -0.190470 13 C 0.095235 14 C 0.095235 Electronic spatial extent (au): = 571.0631 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= -42.3973 YY= -35.5128 ZZ= -36.3848 XY= 0.0000 XZ= -1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2990 YY= 2.5855 ZZ= 1.7135 XY= 0.0000 XZ= -1.6705 YZ= 0.0000 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= -386.0149 YYYY= -319.8186 ZZZZ= -91.2956 XXXY= 0.0003 XXXZ= -10.2055 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= -1.4145 ZZZY= 0.0000 XXYY= -111.4070 XXZZ= -73.1124 YYZZ= -70.6283 XXYZ= 0.0000 YYXZ= -3.3160 ZZXY= 0.0000 N-N= 2.306276195317D+02 E-N=-1.003390390193D+03 KE= 2.321956866172D+02 Exact polarizability: 72.863 0.000 75.899 -6.017 0.000 53.231 Approx polarizability: 136.609 0.000 119.567 -14.514 0.000 78.977 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 --- -565.5423 0.0010 0.0010 0.0010 21.9419 27.2825 Low frequencies --- 39.7413 194.5184 267.9542 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5403699 1.9449337 0.4004756 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 -- -565.5423 194.5184 267.9212 Red. masses -- 10.4777 2.1448 7.9638 Frc consts -- 1.9744 0.0478 0.3368 IR Inten -- 0.0826 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 2 1 0.00 -0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 3 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 0.14 0.04 0.04 4 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 0.24 -0.02 0.03 5 6 0.45 0.04 0.08 -0.04 0.03 0.15 0.38 0.00 0.08 6 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 0.38 0.00 0.08 7 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 0.24 0.02 0.03 8 1 0.11 0.03 0.01 0.17 0.20 -0.15 0.14 -0.04 0.04 9 6 0.00 -0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 10 1 0.00 -0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 11 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 -0.14 -0.04 -0.04 12 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 -0.24 0.02 -0.03 13 6 0.45 0.04 0.08 -0.04 0.03 0.15 -0.38 0.00 -0.08 14 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 -0.38 0.00 -0.08 15 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 -0.24 -0.02 -0.03 16 1 0.11 0.03 0.01 0.17 0.20 -0.15 -0.14 0.04 -0.04 4 5 6 A A A Frequencies -- 375.6178 387.7264 439.3742 Red. masses -- 1.9548 4.2985 1.7817 Frc consts -- 0.1625 0.3807 0.2027 IR Inten -- 3.3002 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 2 1 0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 0.16 3 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 4 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.03 -0.27 5 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 6 6 -0.04 0.06 -0.06 0.19 0.17 0.04 0.01 0.09 -0.06 7 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 0.07 -0.03 -0.27 8 1 -0.16 0.26 -0.09 0.26 0.24 0.05 0.03 0.34 -0.08 9 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 10 1 0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 -0.16 11 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 -0.03 0.34 0.08 12 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.03 0.27 13 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 14 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 15 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.03 0.27 16 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 7 8 9 A A A Frequencies -- 486.9928 518.3563 780.3099 Red. masses -- 1.5360 2.7519 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2468 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.03 0.24 0.00 -0.02 -0.11 0.00 -0.05 2 1 0.39 0.00 0.08 0.58 0.00 0.12 0.46 0.00 0.17 3 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 -0.12 0.08 -0.03 4 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 0.27 -0.01 0.16 5 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 -0.03 -0.02 6 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 0.03 -0.02 7 1 0.00 0.03 0.23 -0.05 0.01 0.04 0.27 0.01 0.16 8 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 -0.12 -0.08 -0.03 9 6 0.10 0.00 -0.03 -0.24 0.00 0.02 0.11 0.00 0.05 10 1 0.39 0.00 0.08 -0.58 0.00 -0.12 -0.46 0.00 -0.17 11 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 0.12 -0.08 0.03 12 1 0.00 -0.03 0.23 0.05 0.01 -0.04 -0.27 0.01 -0.16 13 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 0.03 0.02 14 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 -0.03 0.02 15 1 0.00 0.03 0.23 0.05 -0.01 -0.04 -0.27 -0.01 -0.16 16 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 0.12 0.08 0.03 10 11 12 A A A Frequencies -- 791.4926 828.5316 882.7136 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.3941 0.0000 30.2657 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 -0.04 0.00 2 1 -0.40 0.00 -0.19 0.00 -0.08 0.00 0.00 -0.16 0.00 3 1 0.11 -0.04 0.02 0.27 -0.21 0.07 -0.10 -0.12 -0.01 4 1 -0.33 -0.03 -0.11 -0.19 0.12 -0.27 -0.40 0.01 -0.22 5 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 0.04 0.02 6 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 0.04 -0.02 7 1 -0.33 0.03 -0.11 0.19 0.12 0.27 0.40 0.01 0.22 8 1 0.11 0.04 0.02 -0.27 -0.21 -0.07 0.10 -0.12 0.01 9 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 10 1 -0.40 0.00 -0.19 0.00 0.08 0.00 0.00 -0.16 0.00 11 1 0.11 -0.04 0.02 -0.27 0.21 -0.07 -0.10 -0.12 -0.01 12 1 -0.33 -0.03 -0.11 0.19 -0.12 0.27 -0.40 0.01 -0.22 13 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 0.04 0.02 14 6 -0.05 -0.03 0.00 -0.02 -0.03 0.05 0.00 0.04 -0.02 15 1 -0.33 0.03 -0.11 -0.19 -0.12 -0.27 0.40 0.01 0.22 16 1 0.11 0.04 0.02 0.27 0.21 0.07 0.10 -0.12 0.01 13 14 15 A A A Frequencies -- 940.5667 988.7863 990.0028 Red. masses -- 1.2568 1.6866 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1083 0.0000 18.9000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 2 1 0.00 0.19 0.00 -0.33 0.00 -0.16 0.43 0.00 0.14 3 1 -0.20 0.29 -0.08 0.06 0.10 0.01 0.25 -0.07 0.05 4 1 -0.20 -0.19 0.16 0.25 -0.14 0.27 -0.20 0.07 -0.18 5 6 0.01 0.00 -0.07 -0.03 -0.10 -0.03 -0.01 0.04 0.03 6 6 -0.01 0.00 0.07 -0.03 0.10 -0.03 -0.01 -0.04 0.03 7 1 0.20 -0.19 -0.16 0.25 0.14 0.27 -0.20 -0.07 -0.18 8 1 0.20 0.29 0.08 0.06 -0.10 0.01 0.25 0.07 0.05 9 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 -0.03 0.00 -0.05 10 1 0.00 0.19 0.00 0.33 0.00 0.16 0.43 0.00 0.14 11 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 0.25 -0.07 0.05 12 1 -0.20 -0.19 0.16 -0.25 0.14 -0.27 -0.20 0.07 -0.18 13 6 0.01 0.00 -0.07 0.03 0.10 0.03 -0.01 0.04 0.03 14 6 -0.01 0.00 0.07 0.03 -0.10 0.03 -0.01 -0.04 0.03 15 1 0.20 -0.19 -0.16 -0.25 -0.14 -0.27 -0.20 -0.07 -0.18 16 1 0.20 0.29 0.08 -0.06 0.10 -0.01 0.25 0.07 0.05 16 17 18 A A A Frequencies -- 1002.1461 1036.7435 1053.3957 Red. masses -- 1.0373 1.6531 1.2822 Frc consts -- 0.6138 1.0468 0.8383 IR Inten -- 0.0000 0.2443 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 2 1 0.00 -0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 3 1 -0.24 -0.23 -0.03 0.08 -0.04 -0.01 -0.19 0.01 -0.02 4 1 0.26 0.16 -0.07 0.33 0.30 -0.12 -0.37 -0.25 0.05 5 6 -0.01 0.01 0.02 -0.03 0.11 -0.01 0.02 -0.07 0.01 6 6 0.01 0.01 -0.02 -0.03 -0.11 -0.01 0.02 0.07 0.01 7 1 -0.26 0.16 0.07 0.33 -0.30 -0.12 -0.37 0.25 0.05 8 1 0.24 -0.23 0.03 0.08 0.04 -0.01 -0.19 -0.01 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 10 1 0.00 0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 11 1 0.24 0.23 0.03 0.08 -0.04 -0.01 0.19 -0.01 0.02 12 1 -0.26 -0.16 0.07 0.33 0.30 -0.12 0.37 0.25 -0.05 13 6 0.01 -0.01 -0.02 -0.03 0.11 -0.01 -0.02 0.07 -0.01 14 6 -0.01 -0.01 0.02 -0.03 -0.11 -0.01 -0.02 -0.07 -0.01 15 1 0.26 -0.16 -0.07 0.33 -0.30 -0.12 0.37 -0.25 -0.05 16 1 -0.24 0.23 -0.03 0.08 0.04 -0.01 0.19 0.01 0.02 19 20 21 A A A Frequencies -- 1056.0481 1127.1704 1127.5216 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 0.04 2 1 0.00 0.16 0.00 0.00 0.03 0.00 -0.26 0.00 -0.06 3 1 0.41 0.12 0.09 0.33 0.06 0.04 -0.43 0.02 -0.12 4 1 -0.20 -0.09 0.02 0.34 0.08 0.08 0.07 0.04 -0.01 5 6 0.01 -0.01 0.02 -0.06 -0.02 -0.02 0.03 0.03 -0.05 6 6 -0.01 -0.01 -0.02 0.06 -0.02 0.02 0.03 -0.03 -0.05 7 1 0.20 -0.09 -0.02 -0.34 0.08 -0.08 0.07 -0.04 -0.01 8 1 -0.41 0.12 -0.09 -0.33 0.06 -0.04 -0.43 -0.02 -0.12 9 6 0.00 0.01 0.00 0.00 0.03 0.00 0.01 0.00 -0.04 10 1 0.00 0.16 0.00 0.00 -0.03 0.00 0.26 0.00 0.06 11 1 0.41 0.12 0.09 -0.33 -0.06 -0.04 0.43 -0.02 0.12 12 1 -0.20 -0.09 0.02 -0.34 -0.08 -0.08 -0.07 -0.04 0.01 13 6 0.01 -0.01 0.02 0.06 0.02 0.02 -0.03 -0.03 0.05 14 6 -0.01 -0.01 -0.02 -0.06 0.02 -0.02 -0.03 0.03 0.05 15 1 0.20 -0.09 -0.02 0.34 -0.08 0.08 -0.07 0.04 0.01 16 1 -0.41 0.12 -0.09 0.33 -0.06 0.04 0.43 0.02 0.12 22 23 24 A A A Frequencies -- 1160.8299 1260.0137 1271.6593 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3187 1.7759 IR Inten -- 0.5139 1.4974 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 0.14 2 1 0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 0.16 3 1 0.41 0.11 0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 4 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 5 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 6 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 7 1 0.18 0.06 0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 8 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 9 6 0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 -0.14 10 1 0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 -0.16 11 1 0.41 0.11 0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 12 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 13 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 14 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 15 1 0.18 0.06 0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 16 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 25 26 27 A A A Frequencies -- 1297.1166 1301.6501 1439.5448 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7088 0.5806 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 -0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 3 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 4 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 5 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 6 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 7 1 0.05 0.02 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 8 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 9 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 10 1 0.00 0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 11 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 12 1 0.05 -0.02 0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 13 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 14 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 15 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 16 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 28 29 30 A A A Frequencies -- 1472.5578 1549.5197 1550.5116 Red. masses -- 1.2273 1.2601 1.2370 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3069 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.03 0.00 -0.02 -0.02 0.00 0.02 2 1 0.00 0.26 0.00 0.01 0.00 -0.04 -0.02 0.00 0.03 3 1 -0.10 0.27 0.02 -0.09 0.32 0.05 0.09 -0.32 -0.05 4 1 0.06 0.19 -0.30 0.07 0.15 -0.32 -0.05 -0.15 0.33 5 6 0.01 0.00 0.02 -0.01 -0.06 0.04 0.01 0.06 -0.04 6 6 -0.01 0.00 -0.02 -0.01 0.06 0.04 0.01 -0.06 -0.04 7 1 -0.06 0.19 0.30 0.07 -0.15 -0.32 -0.05 0.15 0.33 8 1 0.10 0.27 -0.02 -0.09 -0.32 0.05 0.09 0.32 -0.05 9 6 0.00 0.09 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 10 1 0.00 -0.26 0.00 0.01 0.00 -0.04 0.02 0.00 -0.03 11 1 0.10 -0.27 -0.02 -0.09 0.32 0.05 -0.09 0.32 0.05 12 1 -0.06 -0.19 0.30 0.07 0.15 -0.32 0.05 0.15 -0.33 13 6 -0.01 0.00 -0.02 -0.01 -0.06 0.04 -0.01 -0.06 0.04 14 6 0.01 0.00 0.02 -0.01 0.06 0.04 -0.01 0.06 0.04 15 1 0.06 -0.19 -0.30 0.07 -0.15 -0.32 0.05 -0.15 -0.33 16 1 -0.10 -0.27 0.02 -0.09 -0.32 0.05 -0.09 -0.32 0.05 31 32 33 A A A Frequencies -- 1556.0677 1609.5375 3127.8622 Red. masses -- 1.6155 2.9393 1.0584 Frc consts -- 2.3047 4.4864 6.1006 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 2 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 3 1 -0.11 0.33 0.04 0.04 -0.31 -0.07 -0.05 -0.02 0.34 4 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 0.11 -0.30 -0.16 5 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 0.03 -0.02 6 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 0.03 0.02 7 1 0.01 0.07 0.29 0.03 -0.01 -0.22 -0.11 -0.30 0.16 8 1 0.11 0.33 -0.04 -0.04 -0.31 0.07 0.05 -0.02 -0.34 9 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 10 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 11 1 -0.11 0.33 0.04 -0.04 0.31 0.07 0.05 0.02 -0.34 12 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 -0.11 0.30 0.16 13 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 -0.03 0.02 14 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 -0.03 -0.02 15 1 0.01 0.07 0.29 -0.03 0.01 0.22 0.11 0.30 -0.16 16 1 0.11 0.33 -0.04 0.04 0.31 -0.07 -0.05 0.02 0.34 34 35 36 A A A Frequencies -- 3128.9029 3132.0651 3132.6065 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1058 6.1111 6.1297 IR Inten -- 25.3007 52.7683 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 2 1 -0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 -0.28 3 1 -0.05 -0.01 0.30 0.05 0.02 -0.35 0.05 0.01 -0.28 4 1 0.12 -0.31 -0.16 -0.11 0.29 0.15 -0.11 0.29 0.15 5 6 -0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 6 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 7 1 0.12 0.31 -0.16 0.11 0.29 -0.15 -0.11 -0.29 0.15 8 1 -0.05 0.01 0.30 -0.05 0.02 0.35 0.05 -0.01 -0.28 9 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 10 1 -0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 0.28 11 1 -0.05 -0.01 0.30 0.05 0.02 -0.35 -0.05 -0.01 0.28 12 1 0.12 -0.31 -0.16 -0.11 0.29 0.15 0.11 -0.29 -0.15 13 6 -0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 14 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 15 1 0.12 0.31 -0.16 0.11 0.29 -0.15 0.11 0.29 -0.15 16 1 -0.05 0.01 0.30 -0.05 0.02 0.35 -0.05 0.01 0.28 37 38 39 A A A Frequencies -- 3143.6761 3144.9531 3196.3871 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3383 6.3290 6.7110 IR Inten -- 21.8138 0.0000 11.1981 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.24 0.00 0.60 -0.23 0.00 0.57 0.00 0.00 0.00 3 1 0.03 0.01 -0.19 0.03 0.02 -0.22 0.05 0.03 -0.34 4 1 -0.01 0.03 0.02 -0.03 0.07 0.04 0.12 -0.30 -0.14 5 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 0.04 6 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.02 -0.04 7 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 -0.12 -0.30 0.14 8 1 0.03 -0.01 -0.19 0.03 -0.02 -0.22 -0.05 0.03 0.34 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.24 0.00 0.60 0.23 0.00 -0.57 0.00 0.00 0.00 11 1 0.03 0.01 -0.19 -0.03 -0.02 0.22 0.05 0.03 -0.34 12 1 -0.01 0.03 0.02 0.03 -0.07 -0.04 0.12 -0.30 -0.14 13 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.02 0.04 14 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 -0.12 -0.30 0.14 16 1 0.03 -0.01 -0.19 -0.03 0.02 0.22 -0.05 0.03 0.34 40 41 42 A A A Frequencies -- 3199.7045 3200.5167 3202.7444 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7220 6.7228 6.7208 IR Inten -- 0.0000 0.0000 62.0441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 0.16 3 1 0.05 0.03 -0.34 -0.05 -0.03 0.35 -0.05 -0.03 0.35 4 1 0.11 -0.30 -0.14 -0.11 0.29 0.14 -0.11 0.28 0.13 5 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 6 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 7 1 0.11 0.30 -0.14 0.11 0.29 -0.14 -0.11 -0.28 0.13 8 1 0.05 -0.03 -0.34 0.05 -0.03 -0.35 -0.05 0.03 0.35 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 0.16 11 1 -0.05 -0.03 0.34 0.05 0.03 -0.35 -0.05 -0.03 0.35 12 1 -0.11 0.30 0.14 0.11 -0.29 -0.14 -0.11 0.28 0.13 13 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.11 -0.30 0.14 -0.11 -0.29 0.14 -0.11 -0.28 0.13 16 1 -0.05 0.03 0.34 -0.05 0.03 0.35 -0.05 0.03 0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 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 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 399.74106 443.32691 733.85786 X 0.99990 0.00001 -0.01409 Y -0.00001 1.00000 0.00000 Z 0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19537 0.11803 Rotational constants (GHZ): 4.51478 4.07090 2.45925 1 imaginary frequencies ignored. Zero-point vibrational energy 372961.9 (Joules/Mol) 89.14004 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.87 385.48 540.43 557.85 632.16 (Kelvin) 700.67 745.80 1122.69 1138.78 1192.07 1270.03 1353.26 1422.64 1424.39 1441.86 1491.64 1515.60 1519.42 1621.74 1622.25 1670.17 1812.88 1829.63 1866.26 1872.78 2071.18 2118.68 2229.41 2230.84 2238.83 2315.76 4500.29 4501.79 4506.34 4507.12 4523.04 4524.88 4598.88 4603.66 4604.82 4608.03 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147974 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409009 Sum of electronic and thermal Enthalpies= -234.408064 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.855 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.848 2.184 Vibration 2 0.673 1.732 1.610 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.883410D-52 -52.053838 -119.858391 Total V=0 0.193279D+14 13.286185 30.592571 Vib (Bot) 0.234132D-64 -64.630539 -148.817315 Vib (Bot) 1 0.102719D+01 0.011652 0.026830 Vib (Bot) 2 0.722099D+00 -0.141403 -0.325593 Vib (Bot) 3 0.482825D+00 -0.316211 -0.728102 Vib (Bot) 4 0.463788D+00 -0.333681 -0.768329 Vib (Bot) 5 0.393644D+00 -0.404896 -0.932307 Vib (Bot) 6 0.341361D+00 -0.466786 -1.074814 Vib (Bot) 7 0.311865D+00 -0.506034 -1.165186 Vib (V=0) 0.512252D+01 0.709484 1.633647 Vib (V=0) 1 0.164242D+01 0.215485 0.496171 Vib (V=0) 2 0.137831D+01 0.139347 0.320858 Vib (V=0) 3 0.119507D+01 0.077393 0.178203 Vib (V=0) 4 0.118198D+01 0.072611 0.167192 Vib (V=0) 5 0.113636D+01 0.055517 0.127832 Vib (V=0) 6 0.110542D+01 0.043525 0.100221 Vib (V=0) 7 0.108929D+01 0.037142 0.085524 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129093D+06 5.110904 11.768291 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016013 0.000000158 0.000033864 2 1 0.000005106 0.000000002 -0.000006926 3 1 -0.000004163 -0.000000379 0.000007114 4 1 0.000002312 -0.000005998 0.000000994 5 6 0.000001425 0.000024863 -0.000013653 6 6 0.000001687 -0.000024999 -0.000013787 7 1 0.000002330 0.000005956 0.000001085 8 1 -0.000004196 0.000000417 0.000007079 9 6 0.000016275 -0.000000067 -0.000034006 10 1 -0.000005113 -0.000000023 0.000006892 11 1 0.000004199 0.000000428 -0.000007081 12 1 -0.000002197 0.000005805 -0.000001183 13 6 -0.000001827 -0.000024860 0.000013924 14 6 -0.000001830 0.000024928 0.000013886 15 1 -0.000002167 -0.000005855 -0.000001098 16 1 0.000004173 -0.000000376 -0.000007104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034006 RMS 0.000011784 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 --- -0.13816 0.00300 0.00952 0.01197 0.01294 Eigenvalues --- 0.01681 0.01963 0.02363 0.03261 0.03548 Eigenvalues --- 0.03836 0.04352 0.04705 0.04983 0.05140 Eigenvalues --- 0.06650 0.06966 0.07657 0.08584 0.08922 Eigenvalues --- 0.08997 0.14202 0.15228 0.15233 0.15897 Eigenvalues --- 0.16168 0.19147 0.20999 0.27684 0.32603 Eigenvalues --- 0.41573 0.49399 0.61259 0.64809 0.80463 Eigenvalues --- 0.90079 0.90440 0.90914 1.02091 1.08373 Eigenvalues --- 1.09675 1.19445 Eigenvalue 1 is -1.38D-01 should be greater than 0.000000 Eigenvector: X14 X5 X13 X6 Z14 1 -0.48153 0.48153 0.48153 -0.48153 -0.08756 Z5 Z13 Z6 Y1 Y9 1 0.08756 0.08756 -0.08756 -0.07124 -0.07124 Angle between quadratic step and forces= 66.37 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.70493 -0.00002 0.00000 -0.00003 -0.00003 -2.70497 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.49167 0.00003 0.00000 0.00001 0.00001 0.49168 X2 -3.44534 0.00001 0.00000 -0.00003 -0.00003 -3.44537 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 2.41489 -0.00001 0.00000 -0.00002 -0.00003 2.41487 X3 -1.53872 0.00000 0.00000 -0.00005 -0.00005 -1.53877 Y3 2.45645 0.00000 0.00000 0.00004 0.00004 2.45648 Z3 -2.51558 0.00001 0.00000 -0.00001 -0.00001 -2.51559 X4 -2.47865 0.00000 0.00000 -0.00004 -0.00004 -2.47868 Y4 4.05396 -0.00001 0.00000 0.00000 0.00000 4.05397 Z4 0.36195 0.00000 0.00000 0.00001 0.00001 0.36195 X5 -1.79593 0.00000 0.00000 -0.00005 -0.00005 -1.79598 Y5 2.30289 0.00002 0.00000 0.00004 0.00004 2.30293 Z5 -0.48037 -0.00001 0.00000 -0.00003 -0.00003 -0.48040 X6 -1.79593 0.00000 0.00000 -0.00005 -0.00005 -1.79598 Y6 -2.30289 -0.00002 0.00000 -0.00004 -0.00004 -2.30293 Z6 -0.48037 -0.00001 0.00000 -0.00003 -0.00003 -0.48040 X7 -2.47865 0.00000 0.00000 -0.00003 -0.00003 -2.47868 Y7 -4.05396 0.00001 0.00000 0.00000 0.00000 -4.05397 Z7 0.36194 0.00000 0.00000 0.00001 0.00001 0.36195 X8 -1.53872 0.00000 0.00000 -0.00005 -0.00005 -1.53877 Y8 -2.45645 0.00000 0.00000 -0.00004 -0.00004 -2.45648 Z8 -2.51558 0.00001 0.00000 -0.00001 -0.00001 -2.51559 X9 2.70493 0.00002 0.00000 0.00003 0.00004 2.70497 Y9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z9 -0.49167 -0.00003 0.00000 -0.00001 -0.00001 -0.49168 X10 3.44534 -0.00001 0.00000 0.00003 0.00003 3.44537 Y10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z10 -2.41489 0.00001 0.00000 0.00002 0.00003 -2.41486 X11 1.53872 0.00000 0.00000 0.00005 0.00005 1.53877 Y11 -2.45645 0.00000 0.00000 -0.00004 -0.00004 -2.45649 Z11 2.51558 -0.00001 0.00000 0.00001 0.00001 2.51559 X12 2.47865 0.00000 0.00000 0.00004 0.00004 2.47868 Y12 -4.05396 0.00001 0.00000 0.00000 0.00000 -4.05397 Z12 -0.36194 0.00000 0.00000 -0.00001 -0.00001 -0.36195 X13 1.79593 0.00000 0.00000 0.00005 0.00005 1.79598 Y13 -2.30289 -0.00002 0.00000 -0.00004 -0.00004 -2.30293 Z13 0.48037 0.00001 0.00000 0.00003 0.00003 0.48040 X14 1.79593 0.00000 0.00000 0.00005 0.00005 1.79598 Y14 2.30289 0.00002 0.00000 0.00004 0.00004 2.30293 Z14 0.48037 0.00001 0.00000 0.00003 0.00003 0.48040 X15 2.47865 0.00000 0.00000 0.00004 0.00004 2.47868 Y15 4.05396 -0.00001 0.00000 0.00000 0.00000 4.05397 Z15 -0.36195 0.00000 0.00000 -0.00001 -0.00001 -0.36195 X16 1.53872 0.00000 0.00000 0.00005 0.00005 1.53877 Y16 2.45645 0.00000 0.00000 0.00004 0.00004 2.45648 Z16 2.51558 -0.00001 0.00000 0.00001 0.00001 2.51559 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000053 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-3.463142D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP60|Freq|RB3LYP|6-31G(d)|C6H10|KR411|25-O ct-2013|0||# freq rb3lyp/6-31g(d) geom=connectivity||Title Card Requir ed||0,1|C,-1.431389,0.,0.260182|H,-1.823196,0.,1.277905|H,-0.814256,1. 299896,-1.331188|H,-1.311644,2.145265,0.191534|C,-0.950364,1.218635,-0 .2542|C,-0.950364,-1.218635,-0.2542|H,-1.311645,-2.145265,0.191533|H,- 0.814256,-1.299896,-1.331188|C,1.431389,0.,-0.260182|H,1.823196,0.,-1. 277905|H,0.814256,-1.299896,1.331188|H,1.311644,-2.145265,-0.191533|C, 0.950364,-1.218635,0.2542|C,0.950365,1.218635,0.2542|H,1.311644,2.1452 65,-0.191534|H,0.814257,1.299896,1.331188||Version=EM64W-G09RevD.01|St ate=1-A|HF=-234.556983|RMSD=7.442e-009|RMSF=1.178e-005|ZeroPoint=0.142 0537|Thermal=0.1479744|Dipole=-0.0000006,0.0000002,0.0000001|DipoleDer iv=-0.6935711,-0.0000005,-0.0270776,0.,0.0232162,0.,-0.2980016,0.,0.07 12006,0.1310429,0.,0.0409666,0.,0.0124281,0.,0.1378271,0.,-0.115726,0. 0096259,0.0097849,0.027474,0.0289517,0.0119839,-0.0128153,-0.01861,0.0 425724,-0.1095643,0.0579075,0.1228834,0.011375,0.0583219,-0.0820483,-0 .0343321,0.019136,-0.0298647,0.0188678,0.2137307,-0.0457802,-0.0457935 ,-0.1370801,0.052242,0.0642476,0.0795612,-0.0786285,0.1129592,0.213731 1,0.0457807,-0.0457935,0.1370798,0.0522423,-0.0642476,0.0795616,0.0786 287,0.1129593,0.057907,-0.1228836,0.011375,-0.058322,-0.0820483,0.0343 321,0.0191359,0.0298646,0.0188679,0.0096258,-0.0097849,0.027474,-0.028 9517,0.0119839,0.0128153,-0.0186102,-0.0425725,-0.1095645,-0.6935714,0 .0000002,-0.0270773,0.0000005,0.0232158,0.,-0.2980011,0.,0.0712002,0.1 310429,0.,0.0409666,0.,0.0124282,0.,0.1378269,0.,-0.1157259,0.0096259, 0.0097848,0.0274741,0.0289516,0.0119839,-0.0128153,-0.0186102,0.042572 4,-0.1095644,0.0579073,0.1228832,0.011375,0.0583219,-0.082048,-0.03433 2,0.0191358,-0.0298645,0.018868,0.2137308,-0.0457801,-0.0457936,-0.137 0796,0.0522418,0.0642474,0.0795615,-0.0786288,0.1129591,0.2137308,0.04 57797,-0.0457937,0.1370795,0.0522422,-0.0642474,0.0795612,0.0786284,0. 1129591,0.0579077,-0.1228829,0.011375,-0.0583218,-0.0820479,0.034332,0 .0191359,0.0298647,0.0188679,0.009626,-0.0097848,0.0274741,-0.0289517, 0.011984,0.0128153,-0.0186101,-0.0425724,-0.1095642|Polar=72.863326,0. 0000067,75.8993046,-6.0168466,0.0000005,53.2314933|PG=C01 [X(C6H10)]|N Imag=1||0.28007601,-0.00000006,0.65366765,-0.20743795,0.00000004,0.569 17263,-0.06929497,-0.00000002,0.09242333,0.06733393,0.,-0.05763838,0., 0.,0.06017816,0.10338828,-0.00000001,-0.28892229,-0.11213377,0.,0.3048 8825,-0.00403225,-0.01019925,0.01597559,0.00446782,-0.00323265,0.00309 800,0.04747495,-0.00387935,0.00173029,0.02855640,-0.00088210,-0.004226 72,0.00222452,0.00329266,0.05522295,0.00139872,-0.00232796,-0.00889471 ,0.00126953,0.00166839,0.00110516,-0.04488371,-0.01987871,0.34593709,0 .00657313,-0.01684518,-0.00654940,-0.00328667,0.00061944,-0.00192065,- 0.00108082,0.00236244,0.00108219,0.06956271,0.01275616,-0.01882229,-0. 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Job cpu time: 0 days 0 hours 3 minutes 4.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 25 15:15:02 2013.