Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4444. 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 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 2\DA_TS_2_HF_Reactant _ Freq.chk Default route: MaxDisk=10GB ---------------------------------- # freq rhf/3-21g geom=connectivity ---------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------- DA_TS_2_HF_Reactant _Freq ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.23756 1.56027 0.66563 C 1.57322 0.72985 -0.30468 C 1.754 -0.7273 -0.14382 C 1.0217 -1.49745 0.63906 C -2.71694 -0.67923 -0.55461 C -2.63562 0.61431 -0.3275 H 1.1128 2.61099 0.4869 H 1.09457 1.22355 1.67478 H 1.75578 1.11628 -1.29207 H 2.5416 -1.16567 -0.73121 H 1.21429 -2.54925 0.72886 H 0.19629 -1.10897 1.20484 H -1.84379 -1.27146 -0.75228 H -3.65705 -1.1992 -0.55382 H -3.50653 1.21105 -0.1302 H -1.69273 1.1273 -0.32709 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 1.237555 1.560274 0.665625 2 6 0 1.573221 0.729845 -0.304682 3 6 0 1.754000 -0.727304 -0.143819 4 6 0 1.021698 -1.497446 0.639055 5 6 0 -2.716944 -0.679231 -0.554605 6 6 0 -2.635619 0.614313 -0.327499 7 1 0 1.112795 2.610993 0.486896 8 1 0 1.094573 1.223554 1.674782 9 1 0 1.755777 1.116276 -1.292074 10 1 0 2.541595 -1.165667 -0.731205 11 1 0 1.214288 -2.549251 0.728863 12 1 0 0.196288 -1.108971 1.204838 13 1 0 -1.843793 -1.271456 -0.752279 14 1 0 -3.657048 -1.199199 -0.553822 15 1 0 -3.506531 1.211053 -0.130196 16 1 0 -1.692728 1.127302 -0.327088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320522 0.000000 3 C 2.480913 1.477106 0.000000 4 C 3.065445 2.481057 1.319953 0.000000 5 C 4.705572 4.522552 4.490033 4.008958 0.000000 6 C 4.108846 4.210487 4.593738 4.332404 1.315845 7 H 1.073089 2.092201 3.457336 4.112265 5.155308 8 H 1.073416 2.095502 2.747362 2.912367 4.808162 9 H 2.073228 1.075918 2.171930 3.331617 4.875750 10 H 3.329025 2.170861 1.075867 2.073108 5.283942 11 H 4.110077 3.456808 2.091017 1.073056 4.538596 12 H 2.915451 2.748789 2.095474 1.073464 3.430341 13 H 4.418580 3.985164 3.689233 3.193418 1.073405 14 H 5.749685 5.580233 5.447038 4.837620 1.074320 15 H 4.823032 5.105476 5.606300 5.332220 2.092067 16 H 3.124020 3.290121 3.918301 3.897543 2.089101 6 7 8 9 10 6 C 0.000000 7 H 4.324416 0.000000 8 H 4.277223 1.826579 0.000000 9 H 4.524017 2.410879 3.041535 0.000000 10 H 5.489522 4.217630 3.686600 2.477771 0.000000 11 H 5.093704 5.166911 3.891420 4.220602 2.409948 12 H 3.652049 3.897891 2.543312 3.690298 3.041700 13 H 2.088911 5.034916 4.555183 4.353108 4.386714 14 H 2.093649 6.192904 5.780511 5.933390 6.201271 15 H 1.074018 4.866087 4.942495 5.389882 6.526089 16 H 1.073406 3.276411 3.433045 3.580992 4.832236 11 12 13 14 15 11 H 0.000000 12 H 1.826823 0.000000 13 H 3.630207 2.831720 0.000000 14 H 5.215154 4.236653 1.825514 0.000000 15 H 6.096228 4.568993 3.051972 2.451822 0.000000 16 H 4.804458 3.303952 2.440829 3.053288 1.826379 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 1.392140 1.527519 0.456804 2 6 0 1.569255 0.671727 -0.533160 3 6 0 1.725098 -0.787974 -0.369368 4 6 0 1.080860 -1.521446 0.519031 5 6 0 -2.756996 -0.598441 -0.181451 6 6 0 -2.606316 0.695026 0.007454 7 1 0 1.276912 2.578935 0.275789 8 1 0 1.375237 1.211161 1.482404 9 1 0 1.629797 1.036788 -1.543439 10 1 0 2.413152 -1.261048 -1.047802 11 1 0 1.251341 -2.577547 0.602916 12 1 0 0.350925 -1.097307 1.182074 13 1 0 -1.936762 -1.222151 -0.482120 14 1 0 -3.704059 -1.086982 -0.045210 15 1 0 -3.424243 1.323167 0.307369 16 1 0 -1.656547 1.176518 -0.127839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1268264 1.4851882 1.1903661 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 197.2910436344 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= 8.00D-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=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. Keep R1 ints in memory in canonical form, NReq=4720925. 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) = -231.657924413 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0022 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=4695743. 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= 2.36D+01 2.80D+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= 1.37D+00 3.28D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.67D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.56D-03 1.75D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 2.71D-04 5.46D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 8.41D-06 8.25D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.93D-07 1.41D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 7.23D-09 1.45D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-11 1.66D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.13D-13 1.41D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 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= 1.53D+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=4696111. 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= 4.48D-02 7.58D-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= 1.92D-03 1.96D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.59D-05 1.32D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.55D-07 9.13D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.82D-10 5.58D-06. 44 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.86D-12 3.59D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.42D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 289 with 51 vectors. Isotropic polarizability for W= 0.000000 54.77 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 -- -11.18105 -11.17984 -11.16819 -11.16669 -11.15929 Alpha occ. eigenvalues -- -11.15889 -1.09471 -1.03142 -1.00188 -0.83956 Alpha occ. eigenvalues -- -0.78186 -0.73103 -0.67603 -0.64034 -0.61286 Alpha occ. eigenvalues -- -0.59879 -0.58329 -0.52721 -0.49271 -0.48857 Alpha occ. eigenvalues -- -0.42826 -0.37317 -0.33572 Alpha virt. eigenvalues -- 0.13339 0.19208 0.24403 0.28469 0.29589 Alpha virt. eigenvalues -- 0.31364 0.32682 0.32927 0.35351 0.35769 Alpha virt. eigenvalues -- 0.37366 0.40477 0.44851 0.53114 0.55045 Alpha virt. eigenvalues -- 0.56530 0.63015 0.85510 0.87705 0.90420 Alpha virt. eigenvalues -- 0.92472 0.96121 0.98914 1.00289 1.04074 Alpha virt. eigenvalues -- 1.08486 1.09548 1.10118 1.11668 1.11939 Alpha virt. eigenvalues -- 1.12860 1.13742 1.15766 1.30353 1.32929 Alpha virt. eigenvalues -- 1.34526 1.36589 1.38619 1.39711 1.40711 Alpha virt. eigenvalues -- 1.44281 1.45138 1.61025 1.63546 1.66365 Alpha virt. eigenvalues -- 1.69382 1.72709 1.80756 1.98680 2.03553 Alpha virt. eigenvalues -- 2.09351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.200850 0.539329 -0.090375 0.000843 0.000025 -0.001056 2 C 0.539329 5.224939 0.321409 -0.090157 0.000051 -0.000768 3 C -0.090375 0.321409 5.225248 0.539927 -0.000179 0.000041 4 C 0.000843 -0.090157 0.539927 5.207171 -0.000985 -0.000013 5 C 0.000025 0.000051 -0.000179 -0.000985 5.217430 0.530296 6 C -0.001056 -0.000768 0.000041 -0.000013 0.530296 5.224901 7 H 0.393675 -0.051122 0.002726 -0.000019 0.000000 -0.000011 8 H 0.397995 -0.053404 -0.001247 0.001882 -0.000001 -0.000013 9 H -0.038894 0.397451 -0.037634 0.001657 0.000003 -0.000008 10 H 0.001652 -0.037995 0.397767 -0.038679 0.000000 -0.000001 11 H -0.000022 0.002732 -0.051256 0.393829 -0.000001 0.000000 12 H 0.001769 -0.001378 -0.053002 0.395926 0.000835 0.000451 13 H -0.000036 -0.000012 0.000716 0.002394 0.390452 -0.048268 14 H 0.000000 0.000000 0.000001 0.000006 0.394004 -0.050058 15 H 0.000007 0.000003 0.000000 0.000000 -0.050394 0.393527 16 H 0.004230 0.002654 -0.000138 -0.000138 -0.047534 0.386586 7 8 9 10 11 12 1 C 0.393675 0.397995 -0.038894 0.001652 -0.000022 0.001769 2 C -0.051122 -0.053404 0.397451 -0.037995 0.002732 -0.001378 3 C 0.002726 -0.001247 -0.037634 0.397767 -0.051256 -0.053002 4 C -0.000019 0.001882 0.001657 -0.038679 0.393829 0.395926 5 C 0.000000 -0.000001 0.000003 0.000000 -0.000001 0.000835 6 C -0.000011 -0.000013 -0.000008 -0.000001 0.000000 0.000451 7 H 0.461044 -0.020246 -0.001935 -0.000039 0.000001 -0.000020 8 H -0.020246 0.452215 0.002163 0.000091 -0.000023 0.001216 9 H -0.001935 0.002163 0.444019 0.000039 -0.000039 0.000090 10 H -0.000039 0.000091 0.000039 0.444811 -0.001965 0.002132 11 H 0.000001 -0.000023 -0.000039 -0.001965 0.461121 -0.019917 12 H -0.000020 0.001216 0.000090 0.002132 -0.019917 0.447528 13 H -0.000001 -0.000003 -0.000009 0.000000 0.000013 -0.000041 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000004 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000085 0.000041 0.000052 0.000002 0.000002 0.000156 13 14 15 16 1 C -0.000036 0.000000 0.000007 0.004230 2 C -0.000012 0.000000 0.000003 0.002654 3 C 0.000716 0.000001 0.000000 -0.000138 4 C 0.002394 0.000006 0.000000 -0.000138 5 C 0.390452 0.394004 -0.050394 -0.047534 6 C -0.048268 -0.050058 0.393527 0.386586 7 H -0.000001 0.000000 0.000000 0.000085 8 H -0.000003 0.000000 0.000000 0.000041 9 H -0.000009 0.000000 0.000000 0.000052 10 H 0.000000 0.000000 0.000000 0.000002 11 H 0.000013 0.000000 0.000000 0.000002 12 H -0.000041 0.000004 0.000000 0.000156 13 H 0.455705 -0.021883 0.002229 -0.002340 14 H -0.021883 0.470387 -0.002291 0.002165 15 H 0.002229 -0.002291 0.471066 -0.021247 16 H -0.002340 0.002165 -0.021247 0.450497 Mulliken charges: 1 1 C -0.409992 2 C -0.253734 3 C -0.254003 4 C -0.413643 5 C -0.434001 6 C -0.435607 7 H 0.215864 8 H 0.219332 9 H 0.233046 10 H 0.232186 11 H 0.215525 12 H 0.224253 13 H 0.221083 14 H 0.207666 15 H 0.207099 16 H 0.224926 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025205 2 C -0.020687 3 C -0.021817 4 C 0.026135 5 C -0.005252 6 C -0.003583 APT charges: 1 1 C -0.150290 2 C 0.014447 3 C 0.021471 4 C -0.139403 5 C -0.080191 6 C -0.076526 7 H 0.046872 8 H 0.053129 9 H 0.028075 10 H 0.024986 11 H 0.040949 12 H 0.054171 13 H 0.046379 14 H 0.033482 15 H 0.032292 16 H 0.050157 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.050289 2 C 0.042522 3 C 0.046456 4 C -0.044283 5 C -0.000330 6 C 0.005923 Electronic spatial extent (au): = 1015.9231 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2672 Y= 0.0005 Z= -0.0411 Tot= 0.2704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4341 YY= -35.3996 ZZ= -39.2714 XY= -0.4761 XZ= -2.6432 YZ= 0.2384 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0657 YY= 2.9687 ZZ= -0.9031 XY= -0.4761 XZ= -2.6432 YZ= 0.2384 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.3664 YYY= 0.2301 ZZZ= 0.0675 XYY= -0.0450 XXY= -4.2637 XXZ= -2.0358 XZZ= 7.1779 YZZ= 1.3623 YYZ= 1.1669 XYZ= -0.2760 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -956.9861 YYYY= -319.8235 ZZZZ= -98.2821 XXXY= -8.6886 XXXZ= -30.0455 YYYX= -4.8635 YYYZ= -2.2585 ZZZX= -6.4842 ZZZY= 0.1511 XXYY= -208.0694 XXZZ= -188.7454 YYZZ= -74.8776 XXYZ= 8.8762 YYXZ= -2.5211 ZZXY= 2.4873 N-N= 1.972910436344D+02 E-N=-9.325499046117D+02 KE= 2.311547234388D+02 Exact polarizability: 41.136 2.432 79.342 -12.244 3.089 43.820 Approx polarizability: 33.458 2.007 66.266 -11.151 3.139 40.704 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 --- -5.6875 -3.5654 0.0002 0.0003 0.0005 9.1494 Low frequencies --- 14.1181 37.4298 41.1694 Diagonal vibrational polarizability: 44.0702361 3.0517455 3.9484838 Diagonal vibrational hyperpolarizability: -3879.2761896 -114.9645724 75.8605901 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 -- 11.6281 37.2508 40.9147 Red. masses -- 2.1180 3.1983 2.5008 Frc consts -- 0.0002 0.0026 0.0025 IR Inten -- 0.1903 0.0142 0.0465 Raman Activ -- 13.1103 9.0572 5.9659 Depolar (P) -- 0.7499 0.7495 0.7492 Depolar (U) -- 0.8571 0.8568 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.05 -0.18 -0.06 0.02 0.17 0.02 0.09 2 6 0.16 0.02 0.00 0.04 -0.02 0.02 0.03 0.06 0.03 3 6 0.09 0.01 0.06 0.18 -0.01 0.01 -0.07 0.04 -0.06 4 6 -0.14 0.04 -0.09 0.18 -0.10 -0.07 -0.03 0.04 -0.03 5 6 -0.12 -0.04 0.01 -0.10 0.07 0.15 -0.12 -0.09 0.14 6 6 0.06 -0.07 0.06 -0.10 0.11 -0.13 0.03 -0.06 -0.18 7 1 0.04 0.03 -0.09 -0.28 -0.07 0.02 0.23 0.04 0.16 8 1 -0.26 0.05 -0.05 -0.27 -0.08 0.01 0.23 -0.04 0.08 9 1 0.39 0.00 0.01 0.11 0.00 0.03 -0.03 0.11 0.05 10 1 0.24 -0.01 0.23 0.31 0.08 0.07 -0.18 0.02 -0.16 11 1 -0.19 0.04 -0.03 0.29 -0.08 -0.08 -0.11 0.02 -0.10 12 1 -0.30 0.07 -0.27 0.07 -0.19 -0.13 0.07 0.06 0.07 13 1 -0.26 -0.11 -0.21 -0.11 0.01 0.27 -0.18 -0.27 0.37 14 1 -0.15 0.06 0.19 -0.10 0.10 0.28 -0.20 0.07 0.19 15 1 0.20 0.00 0.28 -0.09 0.18 -0.25 0.08 0.13 -0.41 16 1 0.08 -0.16 -0.12 -0.10 0.08 -0.24 0.10 -0.21 -0.22 4 5 6 A A A Frequencies -- 66.0561 79.1110 140.8761 Red. masses -- 3.4805 2.2553 1.1212 Frc consts -- 0.0089 0.0083 0.0131 IR Inten -- 0.0318 0.1876 0.8285 Raman Activ -- 4.0867 3.5415 15.0567 Depolar (P) -- 0.7498 0.7375 0.7259 Depolar (U) -- 0.8570 0.8489 0.8412 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.02 -0.03 0.09 0.00 0.01 0.04 0.00 0.02 2 6 0.07 -0.01 -0.02 0.12 0.00 0.01 -0.05 0.00 0.01 3 6 0.10 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.15 0.02 0.06 -0.09 0.02 -0.05 0.04 -0.01 0.03 5 6 -0.27 0.01 -0.14 0.12 -0.03 0.06 -0.03 0.01 -0.02 6 6 -0.22 -0.03 0.11 -0.24 0.02 -0.03 -0.01 0.01 -0.04 7 1 0.15 0.01 -0.04 0.18 0.01 0.01 0.01 0.00 0.03 8 1 0.30 0.05 -0.01 -0.02 -0.02 0.00 0.15 0.00 0.02 9 1 -0.05 -0.04 -0.04 0.24 0.01 0.02 -0.15 0.00 0.00 10 1 0.07 -0.02 -0.01 0.01 -0.05 0.03 -0.02 0.02 -0.02 11 1 0.16 0.02 0.09 -0.17 0.01 -0.05 0.07 0.00 0.03 12 1 0.17 0.03 0.09 -0.10 0.07 -0.08 0.05 -0.02 0.04 13 1 -0.25 0.00 -0.07 0.27 0.19 0.04 -0.14 0.07 -0.48 14 1 -0.33 0.06 -0.41 0.27 -0.29 0.16 0.07 -0.06 0.45 15 1 -0.23 -0.02 0.04 -0.40 -0.19 -0.01 0.11 -0.06 0.43 16 1 -0.15 -0.07 0.37 -0.39 0.29 -0.13 -0.11 0.07 -0.50 7 8 9 A A A Frequencies -- 178.4739 311.7317 523.3279 Red. masses -- 1.6199 2.3942 1.3497 Frc consts -- 0.0304 0.1371 0.2178 IR Inten -- 0.1198 0.0546 16.6101 Raman Activ -- 13.9722 10.5419 3.2821 Depolar (P) -- 0.7293 0.6221 0.7202 Depolar (U) -- 0.8435 0.7670 0.8373 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 -0.01 0.03 0.22 -0.07 0.04 -0.04 0.00 2 6 -0.13 -0.01 0.00 0.01 0.02 0.10 -0.04 0.05 -0.09 3 6 0.09 0.02 0.09 -0.08 -0.01 0.06 -0.09 0.05 0.02 4 6 -0.07 -0.04 -0.08 0.02 -0.22 -0.04 0.02 -0.04 0.03 5 6 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 0.01 -0.03 0.22 0.20 -0.31 0.44 0.03 0.20 8 1 0.44 0.08 0.01 -0.15 0.44 0.00 -0.26 -0.26 -0.07 9 1 -0.47 -0.09 -0.05 0.15 -0.08 0.07 0.31 0.10 -0.05 10 1 0.37 0.11 0.31 -0.15 0.08 -0.08 0.18 0.12 0.25 11 1 0.06 -0.01 0.02 0.07 -0.24 -0.35 0.44 0.04 0.19 12 1 -0.34 -0.11 -0.33 0.09 -0.43 0.16 -0.24 -0.26 -0.12 13 1 0.05 -0.01 0.09 0.00 0.00 -0.01 0.00 0.00 0.01 14 1 0.02 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.01 15 1 -0.03 0.01 -0.09 0.00 0.00 0.01 0.00 0.00 -0.01 16 1 0.01 0.01 0.05 0.00 0.00 -0.01 0.00 0.00 0.01 10 11 12 A A A Frequencies -- 700.0740 846.5069 926.2694 Red. masses -- 1.7410 1.6209 2.4892 Frc consts -- 0.5027 0.6843 1.2583 IR Inten -- 8.9873 7.0699 0.1025 Raman Activ -- 0.4469 24.8909 3.0438 Depolar (P) -- 0.5441 0.7086 0.3165 Depolar (U) -- 0.7048 0.8294 0.4808 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.04 -0.01 0.04 0.02 -0.02 0.13 0.03 2 6 -0.10 -0.08 0.11 0.15 0.05 0.02 -0.04 0.19 -0.10 3 6 0.01 -0.10 -0.14 -0.12 -0.05 -0.10 0.09 -0.20 -0.02 4 6 0.04 0.05 -0.03 -0.01 -0.04 0.03 -0.02 -0.13 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.40 0.05 -0.25 -0.58 -0.03 -0.06 0.05 0.23 0.50 8 1 -0.26 0.33 0.12 0.29 0.13 0.06 -0.07 -0.27 -0.09 9 1 0.13 0.05 0.17 -0.13 0.11 0.02 -0.05 0.19 -0.11 10 1 0.22 0.04 -0.02 0.07 -0.10 0.12 0.10 -0.20 -0.02 11 1 0.10 0.10 0.45 0.44 0.06 0.38 -0.41 -0.17 0.32 12 1 -0.08 0.30 -0.31 -0.24 -0.14 -0.16 0.12 0.26 -0.04 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 13 14 15 A A A Frequencies -- 949.8236 1111.4922 1117.6149 Red. masses -- 1.0438 1.1816 1.2088 Frc consts -- 0.5548 0.8601 0.8896 IR Inten -- 4.0988 20.4842 236.0870 Raman Activ -- 0.5065 4.3239 1.8761 Depolar (P) -- 0.3256 0.4305 0.6841 Depolar (U) -- 0.4912 0.6019 0.8124 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.09 0.00 -0.01 0.08 0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.06 0.00 0.06 0.05 0.01 0.05 5 6 0.04 0.00 -0.01 0.00 0.00 0.02 0.01 -0.01 0.06 6 6 0.04 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.05 7 1 0.00 0.00 0.01 0.25 0.05 0.06 -0.26 -0.03 -0.02 8 1 0.00 -0.01 0.00 0.61 0.04 0.02 -0.44 -0.05 -0.02 9 1 -0.01 0.00 0.00 0.32 0.02 0.03 -0.15 -0.02 -0.01 10 1 0.00 0.00 0.00 -0.22 -0.03 -0.21 -0.11 -0.02 -0.10 11 1 -0.01 0.00 0.00 -0.17 -0.05 -0.11 -0.17 -0.04 -0.15 12 1 0.00 0.00 0.00 -0.37 -0.06 -0.38 -0.29 -0.07 -0.28 13 1 -0.28 -0.41 -0.01 -0.02 0.02 -0.10 -0.08 0.06 -0.36 14 1 -0.18 0.45 0.12 -0.01 0.00 -0.06 -0.07 0.05 -0.32 15 1 -0.29 -0.41 -0.01 -0.01 0.01 -0.06 -0.07 0.06 -0.32 16 1 -0.18 0.44 0.12 0.00 0.00 -0.01 -0.07 0.05 -0.29 16 17 18 A A A Frequencies -- 1125.9379 1154.3813 1160.6216 Red. masses -- 1.1924 1.2623 1.3663 Frc consts -- 0.8907 0.9911 1.0844 IR Inten -- 49.3387 0.0805 0.1535 Raman Activ -- 0.3780 15.3909 2.2332 Depolar (P) -- 0.2262 0.6174 0.7480 Depolar (U) -- 0.3689 0.7635 0.8559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.00 0.06 0.03 -0.02 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.06 -0.04 0.02 0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.03 0.04 0.06 0.01 0.00 0.01 4 6 -0.06 -0.01 -0.05 -0.03 -0.04 -0.06 -0.01 0.00 -0.01 5 6 0.01 -0.01 0.06 0.00 0.00 -0.01 0.03 -0.02 0.12 6 6 0.01 -0.01 0.06 0.00 0.00 0.01 -0.03 0.02 -0.12 7 1 0.18 0.02 0.02 -0.40 0.01 0.14 0.02 0.01 0.02 8 1 0.30 0.03 0.01 0.02 -0.18 -0.08 -0.03 -0.02 -0.01 9 1 0.09 0.01 0.01 0.45 -0.17 0.00 -0.05 -0.03 -0.01 10 1 0.13 0.02 0.12 -0.34 0.13 -0.38 -0.07 -0.01 -0.06 11 1 0.18 0.04 0.15 0.20 0.04 0.41 0.07 0.02 0.06 12 1 0.33 0.07 0.32 0.05 0.16 -0.09 0.00 0.00 0.00 13 1 -0.09 0.06 -0.37 0.01 -0.01 0.05 -0.03 0.02 -0.12 14 1 -0.09 0.07 -0.36 0.01 0.00 0.03 -0.15 0.11 -0.63 15 1 -0.08 0.06 -0.34 -0.01 0.01 -0.02 0.15 -0.11 0.66 16 1 -0.08 0.06 -0.35 -0.01 0.01 -0.04 0.04 -0.03 0.15 19 20 21 A A A Frequencies -- 1162.7168 1177.9438 1194.1594 Red. masses -- 1.1733 1.0855 1.4230 Frc consts -- 0.9345 0.8874 1.1956 IR Inten -- 6.4448 1.1020 0.3439 Raman Activ -- 2.0149 1.6821 6.6404 Depolar (P) -- 0.7484 0.7321 0.4147 Depolar (U) -- 0.8561 0.8453 0.5862 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.01 -0.01 0.00 0.00 0.03 -0.03 0.05 2 6 0.07 0.00 0.01 0.01 0.00 0.00 -0.08 0.05 -0.07 3 6 0.05 0.00 0.04 0.00 0.00 0.00 0.10 -0.05 0.02 4 6 -0.04 0.01 -0.03 0.01 0.00 0.01 -0.06 0.03 0.01 5 6 0.00 0.00 -0.01 -0.01 0.01 -0.05 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.01 -0.01 0.06 0.00 0.00 0.00 7 1 0.40 0.07 0.09 0.05 0.01 0.00 -0.09 -0.10 -0.29 8 1 -0.15 -0.06 -0.03 0.01 0.00 0.00 -0.04 0.32 0.16 9 1 -0.55 -0.12 -0.07 -0.05 -0.01 -0.01 0.24 0.44 0.09 10 1 -0.38 -0.15 -0.31 -0.02 0.00 -0.01 -0.25 -0.44 -0.08 11 1 0.32 0.08 0.20 -0.01 -0.01 -0.01 0.28 0.07 -0.12 12 1 -0.12 -0.08 -0.07 -0.04 -0.01 -0.04 -0.09 -0.29 0.17 13 1 -0.01 0.01 -0.03 0.14 -0.10 0.60 0.01 -0.01 0.03 14 1 0.02 -0.02 0.09 -0.06 0.05 -0.28 0.00 0.00 0.00 15 1 -0.02 0.02 -0.10 0.06 -0.04 0.23 0.00 0.00 0.01 16 1 0.01 0.00 0.02 -0.15 0.11 -0.65 0.00 0.00 -0.02 22 23 24 A A A Frequencies -- 1241.3885 1393.1220 1452.7222 Red. masses -- 1.5430 1.5211 1.3214 Frc consts -- 1.4010 1.7393 1.6430 IR Inten -- 8.5604 0.5931 0.4901 Raman Activ -- 6.2228 0.9110 20.5133 Depolar (P) -- 0.7489 0.7492 0.7494 Depolar (U) -- 0.8564 0.8566 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 -0.02 0.00 0.00 0.00 -0.01 0.00 0.09 2 6 -0.04 -0.07 0.06 0.00 0.00 0.00 0.00 0.02 -0.07 3 6 0.02 -0.08 -0.06 0.00 0.00 0.00 -0.05 0.02 0.04 4 6 -0.01 0.12 0.00 0.00 0.00 0.00 0.06 -0.01 -0.07 5 6 0.00 0.00 0.00 0.15 -0.01 -0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.15 0.01 0.04 0.00 0.00 0.00 7 1 -0.09 0.18 0.45 0.01 0.00 0.00 0.00 0.01 0.04 8 1 0.04 -0.30 -0.13 0.00 0.00 0.00 -0.05 0.30 0.19 9 1 0.15 -0.31 -0.01 0.00 0.00 0.00 0.09 -0.54 -0.27 10 1 0.06 -0.31 0.15 0.00 0.00 0.00 -0.15 -0.48 0.30 11 1 0.29 0.13 -0.39 0.00 0.00 0.00 0.02 0.00 -0.03 12 1 -0.08 -0.29 0.16 0.00 0.00 0.00 0.12 0.27 -0.19 13 1 0.00 0.00 0.02 -0.19 -0.44 -0.03 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.09 0.47 0.10 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.20 0.46 0.03 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 0.08 -0.46 -0.10 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1488.5462 1521.7916 1603.4396 Red. masses -- 1.2831 1.2855 1.1679 Frc consts -- 1.6751 1.7540 1.7692 IR Inten -- 0.3076 0.5705 1.4154 Raman Activ -- 17.5484 34.1894 8.9742 Depolar (P) -- 0.1719 0.4837 0.7475 Depolar (U) -- 0.2933 0.6520 0.8555 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.08 0.00 0.00 0.00 0.00 0.01 0.03 2 6 -0.01 -0.03 0.07 0.00 0.00 0.00 -0.02 0.06 0.05 3 6 -0.05 0.03 0.05 0.00 0.00 0.00 0.03 0.05 -0.06 4 6 0.06 -0.02 -0.06 0.00 0.00 0.00 0.02 0.00 -0.02 5 6 0.00 0.00 0.00 0.01 0.11 0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 -0.11 -0.02 0.00 0.00 0.00 7 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.05 -0.09 -0.48 8 1 0.04 -0.28 -0.17 0.00 0.00 0.00 0.06 -0.41 -0.12 9 1 -0.08 0.52 0.27 0.00 0.01 0.00 0.05 -0.29 -0.06 10 1 -0.18 -0.51 0.31 0.00 -0.01 0.01 -0.02 -0.26 0.10 11 1 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.30 -0.03 0.35 12 1 0.11 0.27 -0.19 0.00 0.00 0.00 -0.06 -0.38 0.16 13 1 0.00 0.00 0.00 0.24 0.44 0.02 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 -0.13 0.47 0.11 0.00 0.00 0.00 15 1 0.00 0.01 0.00 -0.23 -0.42 -0.02 0.01 0.01 0.00 16 1 0.00 0.01 0.00 0.13 -0.47 -0.11 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1620.0145 1637.7821 1826.0681 Red. masses -- 1.2572 1.1108 4.2776 Frc consts -- 1.9440 1.7556 8.4039 IR Inten -- 10.2891 8.5838 2.4510 Raman Activ -- 25.3103 0.0709 91.6555 Depolar (P) -- 0.2738 0.6153 0.1697 Depolar (U) -- 0.4299 0.7619 0.2901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.00 -0.03 0.19 0.19 2 6 0.01 -0.10 -0.03 0.00 0.00 0.00 0.04 -0.25 -0.16 3 6 0.02 0.10 -0.04 0.00 0.00 0.00 0.09 0.21 -0.14 4 6 0.02 -0.01 -0.02 0.00 0.00 0.00 -0.11 -0.15 0.15 5 6 0.00 0.00 0.00 0.01 0.07 0.01 0.00 -0.03 0.00 6 6 0.00 0.00 0.00 0.01 0.07 0.01 0.00 0.03 0.00 7 1 -0.04 0.10 0.51 0.00 0.00 -0.01 0.03 0.13 -0.34 8 1 -0.06 0.38 0.10 0.00 -0.01 0.00 0.00 -0.45 0.03 9 1 -0.04 0.16 0.06 0.00 0.00 0.00 -0.06 0.21 -0.04 10 1 -0.03 -0.17 0.09 0.00 0.00 0.00 0.05 -0.16 0.03 11 1 -0.37 -0.05 0.40 0.00 0.00 0.00 0.19 -0.15 -0.21 12 1 -0.06 -0.39 0.17 0.00 0.00 0.00 0.00 0.41 -0.03 13 1 -0.01 -0.01 0.00 -0.32 -0.38 0.01 0.04 0.02 -0.01 14 1 0.00 -0.01 0.00 0.23 -0.42 -0.13 -0.04 0.03 0.01 15 1 0.00 0.00 0.00 -0.32 -0.37 0.01 -0.04 -0.02 0.00 16 1 0.00 0.00 0.00 0.23 -0.43 -0.13 0.03 -0.03 -0.01 31 32 33 A A A Frequencies -- 1838.3217 1847.0778 3304.1750 Red. masses -- 2.7739 3.4036 1.0493 Frc consts -- 5.5231 6.8417 6.7493 IR Inten -- 0.5513 1.3440 14.4058 Raman Activ -- 11.1106 3.7854 5.3737 Depolar (P) -- 0.1462 0.6345 0.7228 Depolar (U) -- 0.2551 0.7764 0.8391 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.03 0.14 0.15 0.00 0.00 0.00 2 6 0.00 -0.01 -0.01 0.05 -0.15 -0.17 0.00 0.00 0.00 3 6 0.01 0.02 -0.02 -0.11 -0.15 0.18 0.00 0.00 0.00 4 6 -0.01 -0.01 0.02 0.11 0.14 -0.16 0.00 0.00 0.00 5 6 0.03 0.28 0.04 0.00 0.01 0.00 0.01 0.04 0.00 6 6 -0.03 -0.28 -0.04 0.00 -0.01 0.00 0.00 0.04 0.01 7 1 0.00 0.01 -0.01 -0.02 0.09 -0.31 0.00 0.00 0.00 8 1 0.00 -0.02 0.00 0.05 -0.33 0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.06 0.37 -0.02 0.00 0.00 0.01 10 1 0.01 -0.02 0.00 -0.04 0.38 -0.07 0.01 0.00 -0.01 11 1 0.02 -0.01 -0.02 -0.25 0.14 0.21 0.00 0.01 0.00 12 1 0.00 0.04 0.00 0.06 -0.37 0.05 0.01 -0.01 -0.01 13 1 -0.39 -0.23 0.05 -0.01 0.00 0.00 0.36 -0.26 -0.13 14 1 0.34 -0.28 -0.13 0.01 0.00 0.00 -0.51 -0.25 0.07 15 1 0.39 0.22 -0.05 0.02 0.02 0.00 0.40 -0.30 -0.14 16 1 -0.34 0.29 0.13 -0.02 0.02 0.00 -0.38 -0.18 0.06 34 35 36 A A A Frequencies -- 3308.1428 3315.8757 3322.1815 Red. masses -- 1.0776 1.0637 1.0738 Frc consts -- 6.9482 6.8907 6.9828 IR Inten -- 4.5496 16.7775 10.9157 Raman Activ -- 42.6473 47.9769 35.3316 Depolar (P) -- 0.7499 0.4932 0.7358 Depolar (U) -- 0.8571 0.6606 0.8478 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.01 -0.03 -0.04 2 6 0.00 0.02 -0.05 0.00 0.01 -0.03 0.00 0.00 0.03 3 6 -0.03 0.02 0.03 0.02 -0.02 -0.02 0.02 -0.01 -0.02 4 6 -0.01 -0.02 0.01 0.02 0.03 -0.02 -0.03 -0.02 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.27 -0.05 -0.05 0.44 -0.08 -0.04 0.40 -0.08 8 1 0.00 -0.05 0.15 0.00 -0.11 0.35 -0.01 -0.15 0.47 9 1 -0.04 -0.21 0.60 -0.02 -0.13 0.37 0.02 0.10 -0.28 10 1 0.40 -0.27 -0.39 -0.27 0.18 0.26 -0.18 0.12 0.17 11 1 -0.04 0.26 -0.02 0.07 -0.44 0.03 -0.07 0.40 -0.03 12 1 0.11 -0.06 -0.09 -0.25 0.15 0.22 0.33 -0.20 -0.30 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 14 1 0.01 0.01 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 15 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.02 0.01 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 37 38 39 A A A Frequencies -- 3325.5543 3332.0980 3373.6264 Red. masses -- 1.0775 1.0887 1.1123 Frc consts -- 7.0208 7.1220 7.4588 IR Inten -- 3.2544 4.6736 0.7421 Raman Activ -- 183.0193 219.6559 98.6347 Depolar (P) -- 0.1688 0.0949 0.7499 Depolar (U) -- 0.2889 0.1734 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.05 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.03 0.02 0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.01 -0.02 0.00 0.00 0.00 5 6 -0.01 -0.05 -0.01 0.00 0.00 0.00 -0.07 0.01 0.02 6 6 0.00 0.06 0.01 0.00 0.00 0.00 0.06 0.00 -0.01 7 1 0.00 0.02 0.00 -0.02 0.21 -0.04 0.00 -0.01 0.00 8 1 0.00 -0.01 0.04 -0.01 -0.11 0.34 0.00 0.00 0.01 9 1 0.00 0.01 -0.03 0.03 0.19 -0.52 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.36 -0.25 -0.36 0.00 0.00 0.00 11 1 0.00 0.02 0.00 0.04 -0.23 0.02 0.00 -0.02 0.00 12 1 0.01 -0.01 -0.01 -0.25 0.15 0.23 0.01 0.00 -0.01 13 1 -0.34 0.25 0.12 0.01 0.00 0.00 0.44 -0.34 -0.16 14 1 0.45 0.23 -0.07 -0.02 -0.01 0.00 0.41 0.22 -0.06 15 1 0.43 -0.32 -0.16 -0.01 0.00 0.00 -0.31 0.25 0.12 16 1 -0.43 -0.21 0.06 0.01 0.00 0.00 -0.46 -0.24 0.06 40 41 42 A A A Frequencies -- 3396.1712 3399.3951 3404.9348 Red. masses -- 1.1147 1.1149 1.1160 Frc consts -- 7.5751 7.5910 7.6233 IR Inten -- 23.1957 10.0179 20.0830 Raman Activ -- 8.5512 101.6152 7.3902 Depolar (P) -- 0.7350 0.5868 0.7488 Depolar (U) -- 0.8473 0.7396 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.05 0.00 -0.05 0.04 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 4 6 -0.03 0.05 0.02 -0.04 0.06 0.02 -0.01 0.01 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 -0.01 -0.02 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.07 0.00 -0.02 7 1 0.06 -0.55 0.09 -0.05 0.43 -0.07 0.00 0.05 -0.01 8 1 -0.01 -0.15 0.50 0.01 0.12 -0.41 0.00 0.01 -0.04 9 1 -0.01 -0.04 0.10 0.01 0.03 -0.10 0.00 0.00 -0.01 10 1 0.05 -0.04 -0.05 0.08 -0.05 -0.08 0.01 -0.01 -0.01 11 1 0.07 -0.44 0.04 0.08 -0.53 0.05 0.01 -0.09 0.01 12 1 0.29 -0.16 -0.26 0.36 -0.20 -0.33 0.06 -0.04 -0.06 13 1 0.00 0.00 0.00 0.05 -0.04 -0.02 -0.38 0.30 0.14 14 1 0.00 0.00 0.00 0.05 0.03 -0.01 -0.37 -0.20 0.05 15 1 0.02 -0.01 -0.01 0.06 -0.05 -0.02 -0.36 0.28 0.13 16 1 0.03 0.01 0.00 0.08 0.04 -0.01 -0.49 -0.26 0.07 ------------------- - 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 -- 437.319391215.159971516.12282 X 0.99999 -0.00041 -0.00408 Y 0.00042 0.99999 0.00321 Z 0.00408 -0.00321 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19806 0.07128 0.05713 Rotational constants (GHZ): 4.12683 1.48519 1.19037 Zero-point vibrational energy 388603.0 (Joules/Mol) 92.87834 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.73 53.60 58.87 95.04 113.82 (Kelvin) 202.69 256.78 448.51 752.95 1007.25 1217.93 1332.69 1366.58 1599.19 1608.00 1619.97 1660.90 1669.87 1672.89 1694.80 1718.13 1786.08 2004.39 2090.14 2141.68 2189.52 2306.99 2330.84 2356.40 2627.30 2644.93 2657.53 4753.96 4759.67 4770.80 4779.87 4784.72 4794.14 4853.89 4886.33 4890.97 4898.94 Zero-point correction= 0.148011 (Hartree/Particle) Thermal correction to Energy= 0.157409 Thermal correction to Enthalpy= 0.158353 Thermal correction to Gibbs Free Energy= 0.109816 Sum of electronic and zero-point Energies= -231.509913 Sum of electronic and thermal Energies= -231.500516 Sum of electronic and thermal Enthalpies= -231.499572 Sum of electronic and thermal Free Energies= -231.548108 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.775 27.441 102.153 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 28.179 Vibrational 96.998 21.479 34.845 Vibration 1 0.593 1.987 7.711 Vibration 2 0.594 1.982 5.400 Vibration 3 0.594 1.981 5.214 Vibration 4 0.597 1.970 4.268 Vibration 5 0.600 1.963 3.913 Vibration 6 0.615 1.912 2.792 Vibration 7 0.629 1.869 2.344 Vibration 8 0.700 1.651 1.353 Vibration 9 0.878 1.198 0.602 Q Log10(Q) Ln(Q) Total Bot 0.307657D-50 -50.511933 -116.308023 Total V=0 0.370066D+18 17.568279 40.452456 Vib (Bot) 0.327597D-63 -63.484660 -146.178831 Vib (Bot) 1 0.178186D+02 1.250875 2.880245 Vib (Bot) 2 0.555548D+01 0.744722 1.714785 Vib (Bot) 3 0.505658D+01 0.703857 1.620690 Vib (Bot) 4 0.312386D+01 0.494692 1.139070 Vib (Bot) 5 0.260358D+01 0.415571 0.956887 Vib (Bot) 6 0.144302D+01 0.159273 0.366741 Vib (Bot) 7 0.112597D+01 0.051527 0.118644 Vib (Bot) 8 0.605978D+00 -0.217543 -0.500912 Vib (Bot) 9 0.307495D+00 -0.512162 -1.179296 Vib (V=0) 0.394050D+05 4.595552 10.581649 Vib (V=0) 1 0.183257D+02 1.263059 2.908302 Vib (V=0) 2 0.607794D+01 0.783756 1.804665 Vib (V=0) 3 0.558124D+01 0.746731 1.719411 Vib (V=0) 4 0.366362D+01 0.563911 1.298453 Vib (V=0) 5 0.315116D+01 0.498470 1.147769 Vib (V=0) 6 0.202719D+01 0.306895 0.706652 Vib (V=0) 7 0.173199D+01 0.238546 0.549273 Vib (V=0) 8 0.128563D+01 0.109115 0.251246 Vib (V=0) 9 0.108699D+01 0.036224 0.083409 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.321314D+06 5.506930 12.680174 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000234559 -0.000014616 -0.000058690 2 6 0.000000798 0.000079788 0.000034874 3 6 -0.000047641 -0.000011283 0.000016961 4 6 -0.000014256 0.000085151 0.000074039 5 6 -0.000227582 0.000290792 -0.000136327 6 6 0.000046246 -0.000441252 0.000081001 7 1 0.000021070 0.000002651 -0.000004764 8 1 0.000038277 0.000013294 -0.000051185 9 1 -0.000019440 -0.000007129 0.000041683 10 1 -0.000026886 0.000002016 0.000009768 11 1 -0.000007522 0.000010381 0.000008505 12 1 0.000024260 0.000005431 -0.000001516 13 1 -0.000021865 -0.000010057 -0.000018178 14 1 0.000224391 0.000196184 -0.000040214 15 1 0.000005219 -0.000001227 0.000012729 16 1 -0.000229629 -0.000200122 0.000031315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441252 RMS 0.000114938 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 --- 0.00001 0.00014 0.00019 0.00047 0.00074 Eigenvalues --- 0.00106 0.00198 0.00883 0.01628 0.03717 Eigenvalues --- 0.04021 0.04099 0.05256 0.06416 0.07261 Eigenvalues --- 0.08757 0.09483 0.09563 0.10339 0.12149 Eigenvalues --- 0.14524 0.15806 0.17081 0.17683 0.20155 Eigenvalues --- 0.23969 0.25282 0.27357 0.31403 0.34728 Eigenvalues --- 0.44392 0.56680 0.59546 0.78528 0.88575 Eigenvalues --- 0.91710 1.03338 1.08060 1.11148 1.64323 Eigenvalues --- 1.68075 1.72268 Quadratic step=1.751D+00 exceeds max=3.000D-01 adjusted using Lamda=-5.187D-04. Angle between NR and scaled steps= 48.22 degrees. Angle between quadratic step and forces= 72.28 degrees. Linear search not attempted -- first point. TrRot= -0.000002 0.000589 0.000053 1.923893 0.000600 -1.923210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.33864 0.00023 0.00000 0.06864 0.06634 2.40498 Y1 2.94849 -0.00001 0.00000 0.02678 0.02972 2.97821 Z1 1.25785 -0.00006 0.00000 -0.00123 -0.00235 1.25550 X2 2.97296 0.00000 0.00000 0.01518 0.01434 2.98730 Y2 1.37921 0.00008 0.00000 0.00987 0.01218 1.39139 Z2 -0.57577 0.00003 0.00000 -0.00500 -0.00511 -0.58088 X3 3.31458 -0.00005 0.00000 -0.01891 -0.01792 3.29666 Y3 -1.37441 -0.00001 0.00000 0.00652 0.00922 -1.36519 Z3 -0.27178 0.00002 0.00000 0.00315 0.00465 -0.26713 X4 1.93073 -0.00001 0.00000 -0.02681 -0.02515 1.90558 Y4 -2.82976 0.00009 0.00000 0.03145 0.03404 -2.79572 Z4 1.20764 0.00007 0.00000 0.02012 0.02214 1.22978 X5 -5.13428 -0.00023 0.00000 -0.02938 -0.02826 -5.16254 Y5 -1.28356 0.00029 0.00000 -0.02538 -0.02894 -1.31250 Z5 -1.04805 -0.00014 0.00000 -0.05825 -0.05853 -1.10658 X6 -4.98060 0.00005 0.00000 -0.00881 -0.00946 -4.99005 Y6 1.16088 -0.00044 0.00000 -0.04482 -0.04797 1.11292 Z6 -0.61888 0.00008 0.00000 0.04112 0.03951 -0.57937 X7 2.10288 0.00002 0.00000 0.08970 0.08612 2.18900 Y7 4.93406 0.00000 0.00000 0.02847 0.03107 4.96513 Z7 0.92010 0.00000 0.00000 -0.00565 -0.00794 0.91216 X8 2.06844 0.00004 0.00000 0.09235 0.09008 2.15852 Y8 2.31218 0.00001 0.00000 0.03799 0.04185 2.35403 Z8 3.16488 -0.00005 0.00000 0.00581 0.00499 3.16987 X9 3.31794 -0.00002 0.00000 -0.00595 -0.00688 3.31106 Y9 2.10946 -0.00001 0.00000 -0.00359 -0.00211 2.10734 Z9 -2.44167 0.00004 0.00000 -0.01406 -0.01451 -2.45617 X10 4.80292 -0.00003 0.00000 -0.03861 -0.03680 4.76611 Y10 -2.20279 0.00000 0.00000 -0.01785 -0.01478 -2.21757 Z10 -1.38178 0.00001 0.00000 -0.00509 -0.00280 -1.38457 X11 2.29467 -0.00001 0.00000 -0.05170 -0.04872 2.24596 Y11 -4.81739 0.00001 0.00000 0.02732 0.03024 -4.78715 Z11 1.37735 0.00001 0.00000 0.02562 0.02883 1.40619 X12 0.37093 0.00002 0.00000 -0.00957 -0.00866 0.36227 Y12 -2.09565 0.00001 0.00000 0.05610 0.05823 -2.03742 Z12 2.27681 0.00000 0.00000 0.02813 0.02940 2.30622 X13 -3.48426 -0.00002 0.00000 -0.03632 -0.03435 -3.51861 Y13 -2.40270 -0.00001 0.00000 -0.02817 -0.03083 -2.43353 Z13 -1.42160 -0.00002 0.00000 -0.08086 -0.08017 -1.50177 X14 -6.91082 0.00022 0.00000 -0.03921 -0.03742 -6.94824 Y14 -2.26616 0.00020 0.00000 -0.00605 -0.01087 -2.27702 Z14 -1.04657 -0.00004 0.00000 -0.11806 -0.11816 -1.16473 X15 -6.62638 0.00001 0.00000 -0.00124 -0.00274 -6.62912 Y15 2.28856 0.00000 0.00000 -0.04175 -0.04580 2.24276 Z15 -0.24603 0.00001 0.00000 0.06530 0.06272 -0.18332 X16 -3.19879 -0.00023 0.00000 0.00077 -0.00054 -3.19933 Y16 2.13029 -0.00020 0.00000 -0.06334 -0.06523 2.06506 Z16 -0.61811 0.00003 0.00000 0.09910 0.09733 -0.52078 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.118162 0.001800 NO RMS Displacement 0.043259 0.001200 NO Predicted change in Energy=-5.978582D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RHF|3-21G|C6H10|SL4911|02-Dec-2013 |0||# freq rhf/3-21g geom=connectivity||DA_TS_2_HF_Reactant _Freq||0,1 |C,1.237555,1.560274,0.665625|C,1.573221,0.729845,-0.304682|C,1.754,-0 .727304,-0.143819|C,1.021698,-1.497446,0.639055|C,-2.716944,-0.679231, -0.554605|C,-2.635619,0.614313,-0.327499|H,1.112795,2.610993,0.486896| H,1.094573,1.223554,1.674782|H,1.755777,1.116276,-1.292074|H,2.541595, -1.165667,-0.731205|H,1.214288,-2.549251,0.728863|H,0.196288,-1.108971 ,1.204838|H,-1.843793,-1.271456,-0.752279|H,-3.657048,-1.199199,-0.553 822|H,-3.506531,1.211053,-0.130196|H,-1.692728,1.127302,-0.327088||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-231.6579244|RMSD=4.038e-009|RMSF=1 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 14:43:54 2013.