Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11548. 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. 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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 08-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Tutorial\1 Hexadiene\1c\Trying to get the other energies\react_anti2_freq_HF321G SA4213TS.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; ----------------------- react_anti2_freq_HF321G ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.68838 5.22118 -1.81616 H -4.1601 6.14859 -1.74051 H -5.75827 5.21453 -1.83037 C -4.00242 4.055 -1.89397 H -4.53071 3.12759 -1.96963 C -2.46259 4.06458 -1.87352 H -2.10579 4.97539 -2.30713 H -2.09323 3.23292 -2.43638 C -1.96788 3.96024 -0.41888 H -2.32468 3.04943 0.01473 H -2.33724 4.7919 0.14399 C -0.42805 3.96982 -0.39842 H 0.10024 4.89723 -0.32276 C 0.25791 2.80364 -0.47623 H -0.27037 1.87623 -0.55189 H 1.3278 2.81029 -0.46202 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 -4.688384 5.221180 -1.816159 2 1 0 -4.160099 6.148592 -1.740505 3 1 0 -5.758269 5.214527 -1.830375 4 6 0 -4.002425 4.055002 -1.893974 5 1 0 -4.530709 3.127591 -1.969629 6 6 0 -2.462590 4.064579 -1.873515 7 1 0 -2.105789 4.975388 -2.307127 8 1 0 -2.093235 3.232918 -2.436380 9 6 0 -1.967880 3.960240 -0.418876 10 1 0 -2.324682 3.049431 0.014735 11 1 0 -2.337236 4.791901 0.143988 12 6 0 -0.428046 3.969816 -0.398417 13 1 0 0.100239 4.897228 -0.322763 14 6 0 0.257914 2.803638 -0.476233 15 1 0 -0.270371 1.876227 -0.551889 16 1 0 1.327799 2.810292 -0.462018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432624 3.691218 2.148263 3.067328 8 H 3.327561 3.641061 4.210284 2.148263 2.483995 9 C 3.308098 3.367701 4.234691 2.514809 3.109057 10 H 3.695370 4.006797 4.458878 2.732978 2.968226 11 H 3.091012 2.952077 3.972429 2.732978 3.471114 12 C 4.661157 4.525095 5.657834 3.875582 4.473243 13 H 5.026538 4.661157 6.057697 4.473243 5.223932 14 C 5.666196 5.683831 6.621219 4.661157 5.026538 15 H 5.683831 5.898805 6.549488 4.525095 4.661157 16 H 6.621218 6.549488 7.606911 5.657834 6.057696 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 3.109057 2.968226 3.471114 2.272510 3.067328 14 C 3.308098 3.695370 3.091012 2.509019 2.640315 15 H 3.367700 4.006796 2.952076 2.691159 2.432624 16 H 4.234691 4.458877 3.972428 3.490808 3.691219 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.483995 1.070000 0.000000 14 C 3.327561 1.355200 2.105120 0.000000 15 H 3.641061 2.105120 3.052261 1.070000 0.000000 16 H 4.210284 2.105120 2.425200 1.070000 1.853294 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 -2.809078 -0.368136 -0.000167 2 1 0 -2.602239 -1.305080 0.473386 3 1 0 -3.775850 -0.182495 -0.419441 4 6 0 -1.846592 0.583422 -0.068914 5 1 0 -2.053432 1.520367 -0.542467 6 6 0 -0.455164 0.316238 0.534527 7 1 0 -0.548759 -0.352707 1.364378 8 1 0 -0.027299 1.238989 0.866734 9 6 0 0.455164 -0.316238 -0.534527 10 1 0 0.548759 0.352707 -1.364378 11 1 0 0.027299 -1.238989 -0.866734 12 6 0 1.846592 -0.583422 0.068914 13 1 0 2.053432 -1.520367 0.542467 14 6 0 2.809078 0.368136 0.000167 15 1 0 2.602238 1.305081 -0.473385 16 1 0 3.775849 0.182495 0.419442 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9781215 1.4814250 1.4308005 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 213.8816344112 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= 9.90D-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=4722892. 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. DSYEVD-2 returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 3574888 trying DSYEV. SCF Done: E(RHF) = -231.682792774 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0024 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=4698332. 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= 1.97D+01 2.60D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 9.04D-01 2.05D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.43D-01 1.31D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.63D-03 1.14D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.39D-05 1.74D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 5.49D-07 1.40D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.85D-09 1.54D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.85D-11 9.04D-07. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.19D-13 1.06D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 6.27D-15 3.52D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 28 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= 1.72D+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=4698700. 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= 3.95D-02 4.61D-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= 1.43D-03 7.77D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-05 6.23D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-07 3.76D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.28D-10 2.66D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.05D-12 2.04D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.54D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 291 with 51 vectors. Isotropic polarizability for W= 0.000000 57.30 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 -- -11.17707 -11.17680 -11.16486 -11.16464 -11.16028 Alpha occ. eigenvalues -- -11.16027 -1.09430 -1.04077 -0.96654 -0.86334 Alpha occ. eigenvalues -- -0.75795 -0.75725 -0.66595 -0.62825 -0.61003 Alpha occ. eigenvalues -- -0.56484 -0.54674 -0.52998 -0.51348 -0.48625 Alpha occ. eigenvalues -- -0.45901 -0.36317 -0.34195 Alpha virt. eigenvalues -- 0.17009 0.18826 0.27441 0.29485 0.31030 Alpha virt. eigenvalues -- 0.31812 0.34611 0.34875 0.37056 0.37865 Alpha virt. eigenvalues -- 0.38376 0.39446 0.44134 0.50076 0.51900 Alpha virt. eigenvalues -- 0.55772 0.57806 0.85271 0.91033 0.93309 Alpha virt. eigenvalues -- 0.94372 0.98482 0.99411 1.01540 1.03419 Alpha virt. eigenvalues -- 1.08391 1.08581 1.09899 1.10491 1.12680 Alpha virt. eigenvalues -- 1.18400 1.23633 1.26748 1.31466 1.32725 Alpha virt. eigenvalues -- 1.35396 1.37294 1.39440 1.39515 1.40717 Alpha virt. eigenvalues -- 1.44405 1.46502 1.62618 1.64572 1.73278 Alpha virt. eigenvalues -- 1.78491 1.82295 1.98904 2.16305 2.25961 Alpha virt. eigenvalues -- 2.52071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.224010 0.400323 0.394136 0.525242 -0.039499 -0.089784 2 H 0.400323 0.464663 -0.018968 -0.054357 0.001980 -0.001955 3 H 0.394136 -0.018968 0.463025 -0.050236 -0.001311 0.002482 4 C 0.525242 -0.054357 -0.050236 5.308908 0.399712 0.272702 5 H -0.039499 0.001980 -0.001311 0.399712 0.444470 -0.030732 6 C -0.089784 -0.001955 0.002482 0.272702 -0.030732 5.464798 7 H -0.000156 0.001547 0.000046 -0.044343 0.001585 0.393246 8 H 0.002573 0.000056 -0.000052 -0.041896 -0.001198 0.385362 9 C 0.000046 0.000287 -0.000052 -0.089980 0.001006 0.228475 10 H 0.000362 0.000008 -0.000002 0.000097 0.000419 -0.045782 11 H 0.002371 0.000379 -0.000016 -0.000584 0.000094 -0.045927 12 C -0.000057 -0.000009 0.000001 0.005603 -0.000038 -0.089980 13 H 0.000002 0.000000 0.000000 -0.000038 0.000000 0.001006 14 C -0.000001 0.000000 0.000000 -0.000057 0.000002 0.000046 15 H 0.000000 0.000000 0.000000 -0.000009 0.000000 0.000287 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000052 7 8 9 10 11 12 1 C -0.000156 0.002573 0.000046 0.000362 0.002371 -0.000057 2 H 0.001547 0.000056 0.000287 0.000008 0.000379 -0.000009 3 H 0.000046 -0.000052 -0.000052 -0.000002 -0.000016 0.000001 4 C -0.044343 -0.041896 -0.089980 0.000097 -0.000584 0.005603 5 H 0.001585 -0.001198 0.001006 0.000419 0.000094 -0.000038 6 C 0.393246 0.385362 0.228475 -0.045782 -0.045927 -0.089980 7 H 0.484753 -0.021018 -0.045782 0.002953 -0.000956 0.000097 8 H -0.021018 0.490856 -0.045927 -0.000956 0.003177 -0.000584 9 C -0.045782 -0.045927 5.464798 0.393246 0.385362 0.272702 10 H 0.002953 -0.000956 0.393246 0.484753 -0.021018 -0.044343 11 H -0.000956 0.003177 0.385362 -0.021018 0.490856 -0.041896 12 C 0.000097 -0.000584 0.272702 -0.044343 -0.041896 5.308908 13 H 0.000419 0.000094 -0.030732 0.001585 -0.001198 0.399712 14 C 0.000362 0.002371 -0.089784 -0.000156 0.002573 0.525242 15 H 0.000008 0.000379 -0.001955 0.001547 0.000056 -0.054357 16 H -0.000002 -0.000016 0.002482 0.000046 -0.000052 -0.050236 13 14 15 16 1 C 0.000002 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000038 -0.000057 -0.000009 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C 0.001006 0.000046 0.000287 -0.000052 7 H 0.000419 0.000362 0.000008 -0.000002 8 H 0.000094 0.002371 0.000379 -0.000016 9 C -0.030732 -0.089784 -0.001955 0.002482 10 H 0.001585 -0.000156 0.001547 0.000046 11 H -0.001198 0.002573 0.000056 -0.000052 12 C 0.399712 0.525242 -0.054357 -0.050236 13 H 0.444470 -0.039499 0.001980 -0.001311 14 C -0.039499 5.224010 0.400323 0.394136 15 H 0.001980 0.400323 0.464663 -0.018968 16 H -0.001311 0.394136 -0.018968 0.463025 Mulliken charges: 1 1 C -0.419567 2 H 0.206047 3 H 0.210947 4 C -0.230766 5 H 0.223511 6 C -0.444192 7 H 0.227241 8 H 0.226779 9 C -0.444192 10 H 0.227241 11 H 0.226779 12 C -0.230766 13 H 0.223511 14 C -0.419567 15 H 0.206047 16 H 0.210947 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002573 4 C -0.007255 6 C 0.009828 9 C 0.009828 12 C -0.007255 14 C -0.002573 APT charges: 1 1 C -0.162498 2 H 0.044265 3 H 0.034648 4 C 0.010465 5 H 0.017588 6 C 0.082094 7 H -0.015484 8 H -0.011077 9 C 0.082094 10 H -0.015484 11 H -0.011077 12 C 0.010465 13 H 0.017588 14 C -0.162498 15 H 0.044266 16 H 0.034648 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.083585 4 C 0.028053 6 C 0.055532 9 C 0.055532 12 C 0.028053 14 C -0.083585 Electronic spatial extent (au): = 864.3496 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= -39.4486 YY= -36.6509 ZZ= -41.2261 XY= 0.3837 XZ= 1.7437 YZ= -2.3734 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3400 YY= 2.4576 ZZ= -2.1176 XY= 0.3837 XZ= 1.7437 YZ= -2.3734 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= -948.8604 YYYY= -114.0808 ZZZZ= -90.1148 XXXY= 7.9264 XXXZ= 37.6925 YYYX= -0.9678 YYYZ= -5.5100 ZZZX= 0.2324 ZZZY= -3.7699 XXYY= -180.0852 XXZZ= -196.0055 YYZZ= -33.8660 XXYZ= -13.8336 YYXZ= 1.2655 ZZXY= 0.3483 N-N= 2.138816344112D+02 E-N=-9.658678907651D+02 KE= 2.311264549945D+02 Exact polarizability: 81.139 15.298 56.600 5.075 -6.864 34.175 Approx polarizability: 58.106 13.914 53.998 3.662 -6.859 30.627 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 --- -134.5270 0.0005 0.0007 0.0007 17.0079 63.8762 Low frequencies --- 140.4516 171.1824 187.0882 Diagonal vibrational polarizability: 1.5080356 1.3285661 4.8382108 Diagonal vibrational hyperpolarizability: 0.0000618 -0.0004237 -0.0000783 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 -- 104.6548 140.4516 171.1824 Red. masses -- 1.9725 2.6865 2.6436 Frc consts -- 0.0127 0.0312 0.0456 IR Inten -- 0.0000 0.0808 0.0675 Raman Activ -- 11.6356 0.0000 0.0000 Depolar (P) -- 0.7011 0.6760 0.0000 Depolar (U) -- 0.8243 0.8067 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.04 -0.06 -0.05 0.14 -0.11 -0.07 0.10 0.17 2 1 0.23 -0.12 -0.26 -0.20 0.09 -0.15 -0.16 0.18 0.37 3 1 0.09 -0.06 -0.01 0.01 0.27 -0.18 -0.09 0.15 0.23 4 6 0.02 0.06 0.07 0.06 0.03 0.01 0.03 -0.02 -0.06 5 1 -0.10 0.13 0.26 0.22 0.08 0.05 0.13 -0.10 -0.25 6 6 0.07 0.11 -0.01 -0.01 -0.17 0.10 0.04 -0.08 -0.12 7 1 0.14 0.28 0.13 -0.15 -0.24 0.03 0.04 -0.09 -0.13 8 1 0.13 0.16 -0.24 0.06 -0.24 0.22 0.07 -0.10 -0.11 9 6 -0.07 -0.11 0.01 -0.01 -0.17 0.10 0.04 -0.08 -0.12 10 1 -0.14 -0.28 -0.13 -0.15 -0.24 0.03 0.04 -0.09 -0.13 11 1 -0.13 -0.16 0.24 0.06 -0.24 0.22 0.07 -0.10 -0.11 12 6 -0.02 -0.06 -0.07 0.06 0.03 0.01 0.03 -0.02 -0.06 13 1 0.10 -0.13 -0.26 0.22 0.08 0.05 0.13 -0.10 -0.25 14 6 -0.11 0.04 0.06 -0.05 0.14 -0.11 -0.07 0.10 0.17 15 1 -0.23 0.12 0.26 -0.20 0.09 -0.15 -0.16 0.18 0.37 16 1 -0.09 0.06 0.01 0.01 0.27 -0.18 -0.09 0.15 0.23 4 5 6 A A A Frequencies -- 278.6150 334.1727 486.2055 Red. masses -- 1.5522 2.3686 1.7480 Frc consts -- 0.0710 0.1558 0.2435 IR Inten -- 1.4405 0.0000 0.0000 Raman Activ -- 0.0000 9.6406 8.4881 Depolar (P) -- 0.2968 0.5647 0.6675 Depolar (U) -- 0.4578 0.7218 0.8006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.18 0.00 0.02 -0.06 0.01 -0.04 2 1 0.09 -0.13 -0.31 0.17 0.11 0.25 -0.35 0.00 0.07 3 1 -0.09 0.12 0.23 0.22 -0.15 -0.14 0.08 0.16 -0.29 4 6 -0.03 0.04 0.09 0.15 0.01 -0.03 0.06 -0.11 0.07 5 1 -0.15 0.18 0.42 0.25 -0.08 -0.26 0.19 -0.17 -0.10 6 6 0.04 -0.05 -0.10 0.05 -0.05 0.05 0.07 0.02 0.06 7 1 0.09 -0.06 -0.11 -0.01 -0.18 -0.06 0.26 0.12 0.16 8 1 0.09 -0.08 -0.11 0.12 -0.13 0.20 0.06 0.10 -0.16 9 6 0.04 -0.05 -0.10 -0.05 0.05 -0.05 -0.07 -0.02 -0.06 10 1 0.09 -0.06 -0.11 0.01 0.18 0.06 -0.26 -0.12 -0.16 11 1 0.09 -0.08 -0.11 -0.12 0.13 -0.20 -0.06 -0.10 0.16 12 6 -0.03 0.04 0.09 -0.15 -0.01 0.03 -0.06 0.11 -0.07 13 1 -0.15 0.18 0.42 -0.25 0.08 0.26 -0.19 0.17 0.10 14 6 -0.01 0.01 0.01 -0.18 0.00 -0.02 0.06 -0.01 0.04 15 1 0.09 -0.13 -0.31 -0.17 -0.11 -0.25 0.35 0.00 -0.07 16 1 -0.09 0.12 0.23 -0.22 0.15 0.14 -0.08 -0.16 0.29 7 8 9 A A A Frequencies -- 494.5812 690.3703 739.6498 Red. masses -- 1.8655 1.8488 1.6194 Frc consts -- 0.2689 0.5192 0.5220 IR Inten -- 1.3413 0.0000 41.9800 Raman Activ -- 0.0000 19.8585 0.0000 Depolar (P) -- 0.3324 0.4550 0.7401 Depolar (U) -- 0.4989 0.6254 0.8506 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 -0.04 0.03 0.02 0.02 0.00 0.01 0.02 2 1 -0.35 -0.07 -0.09 0.01 -0.13 -0.27 0.12 -0.09 -0.23 3 1 -0.03 0.26 -0.11 -0.09 0.33 0.44 -0.18 0.18 0.49 4 6 0.03 -0.11 0.05 0.12 -0.10 -0.08 0.04 -0.05 -0.14 5 1 0.06 -0.10 0.05 0.06 0.03 0.20 -0.04 0.07 0.13 6 6 0.09 0.06 0.01 0.02 -0.04 -0.06 -0.01 0.01 0.07 7 1 0.27 0.21 0.16 0.05 0.01 -0.01 -0.12 0.11 0.14 8 1 0.00 0.19 -0.22 -0.07 0.02 -0.10 -0.11 0.08 0.01 9 6 0.09 0.06 0.01 -0.02 0.04 0.06 -0.01 0.01 0.07 10 1 0.27 0.21 0.16 -0.05 -0.01 0.01 -0.12 0.11 0.14 11 1 0.00 0.19 -0.22 0.07 -0.02 0.10 -0.11 0.08 0.01 12 6 0.03 -0.11 0.05 -0.12 0.10 0.08 0.04 -0.05 -0.14 13 1 0.06 -0.10 0.05 -0.06 -0.03 -0.20 -0.04 0.07 0.13 14 6 -0.11 0.01 -0.04 -0.03 -0.02 -0.02 0.00 0.01 0.02 15 1 -0.35 -0.07 -0.09 -0.01 0.13 0.27 0.12 -0.09 -0.23 16 1 -0.03 0.26 -0.11 0.09 -0.33 -0.44 -0.18 0.18 0.49 10 11 12 A A A Frequencies -- 795.7567 923.1212 984.5103 Red. masses -- 1.2498 3.2625 2.6235 Frc consts -- 0.4663 1.6380 1.4982 IR Inten -- 1.5344 1.2056 0.0000 Raman Activ -- 0.0000 0.0000 12.2993 Depolar (P) -- 0.3019 0.0000 0.2524 Depolar (U) -- 0.4638 0.0000 0.4030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 -0.11 -0.02 -0.03 0.08 0.02 0.04 2 1 -0.12 -0.06 -0.04 0.19 0.09 0.07 -0.17 -0.06 -0.02 3 1 -0.02 0.09 0.03 -0.21 -0.40 0.03 0.27 0.19 -0.32 4 6 0.00 -0.03 -0.01 -0.13 0.09 -0.08 0.05 -0.03 0.10 5 1 -0.09 -0.03 0.02 -0.13 0.09 -0.09 0.00 -0.06 0.08 6 6 0.05 0.08 -0.01 0.22 -0.04 0.09 -0.20 0.03 -0.11 7 1 -0.02 -0.32 -0.33 0.13 0.01 0.12 -0.26 0.08 -0.07 8 1 -0.10 -0.03 0.48 0.28 -0.06 0.06 -0.30 0.06 -0.05 9 6 0.05 0.08 -0.01 0.22 -0.04 0.09 0.20 -0.03 0.11 10 1 -0.02 -0.32 -0.33 0.13 0.01 0.12 0.26 -0.08 0.07 11 1 -0.10 -0.03 0.48 0.28 -0.06 0.06 0.30 -0.06 0.05 12 6 0.00 -0.03 -0.01 -0.13 0.09 -0.08 -0.05 0.03 -0.10 13 1 -0.09 -0.03 0.02 -0.13 0.09 -0.09 0.00 0.06 -0.08 14 6 -0.03 -0.02 0.00 -0.11 -0.02 -0.03 -0.08 -0.02 -0.04 15 1 -0.12 -0.06 -0.04 0.19 0.09 0.07 0.17 0.06 0.02 16 1 -0.02 0.09 0.03 -0.21 -0.40 0.03 -0.27 -0.19 0.32 13 14 15 A A A Frequencies -- 1029.5167 1063.5823 1065.2010 Red. masses -- 1.2912 1.2946 1.2528 Frc consts -- 0.8063 0.8628 0.8375 IR Inten -- 0.0000 0.0000 159.6858 Raman Activ -- 1.2248 1.9506 0.0000 Depolar (P) -- 0.3559 0.7320 0.1493 Depolar (U) -- 0.5250 0.8453 0.2598 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 -0.04 0.04 0.09 0.03 -0.04 -0.09 2 1 -0.28 -0.13 -0.05 0.18 -0.21 -0.49 -0.16 0.22 0.51 3 1 0.08 0.24 -0.04 0.09 -0.15 -0.29 -0.10 0.10 0.27 4 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 5 1 -0.29 -0.08 -0.04 0.08 -0.08 -0.20 -0.06 0.09 0.21 6 6 0.06 0.08 -0.02 0.04 -0.02 -0.03 0.00 0.00 0.00 7 1 -0.22 -0.11 -0.20 0.02 -0.01 -0.03 0.03 -0.01 0.00 8 1 0.24 -0.11 0.25 0.03 -0.02 -0.01 -0.01 0.01 -0.01 9 6 -0.06 -0.08 0.02 -0.04 0.02 0.03 0.00 0.00 0.00 10 1 0.22 0.11 0.20 -0.02 0.01 0.03 0.03 -0.01 0.00 11 1 -0.24 0.11 -0.25 -0.03 0.02 0.01 -0.01 0.01 -0.01 12 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 13 1 0.29 0.08 0.04 -0.08 0.08 0.20 -0.06 0.09 0.21 14 6 -0.01 0.04 -0.02 0.04 -0.04 -0.09 0.03 -0.04 -0.09 15 1 0.28 0.13 0.05 -0.18 0.21 0.49 -0.16 0.22 0.51 16 1 -0.08 -0.24 0.04 -0.09 0.15 0.29 -0.10 0.10 0.27 16 17 18 A A A Frequencies -- 1084.1049 1120.9347 1132.6791 Red. masses -- 2.4853 1.2319 1.1580 Frc consts -- 1.7209 0.9120 0.8754 IR Inten -- 0.0000 6.8355 1.2789 Raman Activ -- 22.4086 0.0000 0.0000 Depolar (P) -- 0.3075 0.7453 0.5777 Depolar (U) -- 0.4704 0.8540 0.7324 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 -0.01 -0.06 -0.05 0.04 -0.01 2 1 0.09 -0.13 -0.29 0.14 -0.01 -0.11 0.26 0.13 0.05 3 1 -0.07 0.14 0.26 -0.17 0.05 0.36 -0.08 -0.31 -0.06 4 6 0.01 -0.01 -0.01 -0.02 0.02 0.08 0.03 -0.04 0.00 5 1 0.10 -0.13 -0.28 0.28 -0.17 -0.42 0.29 0.13 0.23 6 6 -0.11 0.10 0.21 -0.01 0.00 0.00 -0.02 0.01 -0.01 7 1 -0.15 0.07 0.18 0.11 -0.04 -0.03 0.23 -0.09 -0.05 8 1 -0.11 0.11 0.20 -0.04 0.01 0.02 -0.27 0.11 0.03 9 6 0.11 -0.10 -0.21 -0.01 0.00 0.00 -0.02 0.01 -0.01 10 1 0.15 -0.07 -0.18 0.11 -0.04 -0.03 0.23 -0.09 -0.05 11 1 0.11 -0.11 -0.20 -0.04 0.01 0.02 -0.27 0.11 0.03 12 6 -0.01 0.01 0.01 -0.02 0.02 0.08 0.03 -0.04 0.00 13 1 -0.10 0.13 0.28 0.28 -0.17 -0.42 0.29 0.13 0.23 14 6 -0.01 0.00 -0.01 0.00 -0.01 -0.06 -0.05 0.04 -0.01 15 1 -0.09 0.13 0.29 0.14 -0.01 -0.11 0.26 0.13 0.05 16 1 0.07 -0.14 -0.26 -0.17 0.05 0.36 -0.08 -0.31 -0.06 19 20 21 A A A Frequencies -- 1132.7148 1261.4199 1334.9587 Red. masses -- 1.5606 1.7063 1.3184 Frc consts -- 1.1797 1.5996 1.3843 IR Inten -- 0.0000 0.0000 2.3163 Raman Activ -- 25.1314 19.0404 0.0000 Depolar (P) -- 0.5782 0.6662 0.7226 Depolar (U) -- 0.7328 0.7996 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.05 0.08 0.00 0.03 -0.06 -0.03 -0.01 2 1 -0.01 0.03 0.06 -0.18 -0.07 -0.03 0.00 -0.01 0.02 3 1 0.10 -0.15 -0.32 0.17 0.29 -0.07 -0.11 -0.17 0.04 4 6 0.04 -0.04 -0.10 -0.07 0.05 -0.05 0.06 -0.01 0.02 5 1 -0.17 0.21 0.50 -0.39 -0.06 -0.13 0.25 0.06 0.10 6 6 -0.02 0.03 0.09 0.00 -0.11 0.05 -0.01 0.06 -0.02 7 1 -0.01 0.00 0.06 0.21 0.05 0.21 -0.40 0.11 -0.03 8 1 -0.03 0.04 0.06 -0.09 0.03 -0.21 0.41 -0.15 0.01 9 6 0.02 -0.03 -0.09 0.00 0.11 -0.05 -0.01 0.06 -0.02 10 1 0.01 0.00 -0.06 -0.21 -0.05 -0.21 -0.40 0.11 -0.03 11 1 0.03 -0.04 -0.06 0.09 -0.03 0.21 0.41 -0.15 0.01 12 6 -0.04 0.04 0.10 0.07 -0.05 0.05 0.06 -0.01 0.02 13 1 0.17 -0.21 -0.50 0.39 0.06 0.13 0.25 0.06 0.10 14 6 0.02 -0.03 -0.05 -0.08 0.00 -0.03 -0.06 -0.03 -0.01 15 1 0.01 -0.03 -0.06 0.18 0.07 0.03 0.00 -0.01 0.02 16 1 -0.10 0.15 0.32 -0.17 -0.29 0.07 -0.11 -0.17 0.04 22 23 24 A A A Frequencies -- 1388.8875 1395.2136 1419.1126 Red. masses -- 1.2740 1.3562 1.4622 Frc consts -- 1.4480 1.5555 1.7350 IR Inten -- 0.2006 0.0000 3.5634 Raman Activ -- 0.0000 65.4949 0.0000 Depolar (P) -- 0.4161 0.4452 0.7351 Depolar (U) -- 0.5877 0.6161 0.8473 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.02 0.08 -0.03 0.00 -0.09 0.04 2 1 -0.06 -0.06 -0.03 0.26 0.16 0.02 -0.32 -0.19 -0.02 3 1 0.02 0.06 0.01 0.00 0.00 0.00 0.05 0.06 -0.02 4 6 -0.01 0.01 -0.05 -0.01 -0.07 0.03 -0.02 0.09 -0.03 5 1 0.09 0.07 0.04 -0.35 -0.19 -0.06 0.45 0.24 0.05 6 6 -0.08 0.03 0.04 0.03 0.04 -0.01 0.02 -0.02 -0.01 7 1 0.48 -0.20 -0.07 0.22 -0.15 -0.14 -0.03 0.04 0.03 8 1 0.40 -0.14 -0.08 -0.30 0.13 0.18 -0.23 0.09 0.01 9 6 -0.08 0.03 0.04 -0.03 -0.04 0.01 0.02 -0.02 -0.01 10 1 0.48 -0.20 -0.07 -0.22 0.15 0.14 -0.03 0.04 0.03 11 1 0.40 -0.14 -0.08 0.30 -0.13 -0.18 -0.23 0.09 0.01 12 6 -0.01 0.01 -0.05 0.01 0.07 -0.03 -0.02 0.09 -0.03 13 1 0.09 0.07 0.04 0.35 0.19 0.06 0.45 0.24 0.05 14 6 0.00 -0.02 0.02 -0.02 -0.08 0.03 0.00 -0.09 0.04 15 1 -0.06 -0.06 -0.03 -0.26 -0.16 -0.02 -0.32 -0.19 -0.02 16 1 0.02 0.06 0.01 0.00 0.00 0.00 0.05 0.06 -0.02 25 26 27 A A A Frequencies -- 1442.6097 1454.6935 1563.4527 Red. masses -- 1.2338 1.2975 1.3208 Frc consts -- 1.5128 1.6177 1.9022 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 10.1823 6.9239 36.3676 Depolar (P) -- 0.3569 0.7117 0.3868 Depolar (U) -- 0.5260 0.8316 0.5578 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.02 0.00 0.01 0.00 0.01 -0.01 0.01 2 1 0.17 0.11 0.02 0.05 0.01 -0.02 0.36 0.11 0.08 3 1 -0.05 -0.09 0.02 0.00 0.02 0.01 0.16 0.43 -0.12 4 6 0.03 -0.05 0.03 0.01 -0.01 -0.01 -0.10 -0.06 -0.01 5 1 -0.31 -0.16 -0.03 -0.04 -0.02 -0.01 0.26 0.06 0.08 6 6 -0.02 -0.05 0.01 -0.11 0.04 0.00 0.01 0.01 0.00 7 1 -0.34 0.17 0.15 0.45 -0.21 -0.14 -0.08 0.06 0.03 8 1 0.32 -0.14 -0.17 0.41 -0.17 -0.12 0.14 -0.07 0.06 9 6 0.02 0.05 -0.01 0.11 -0.04 0.00 -0.01 -0.01 0.00 10 1 0.34 -0.17 -0.15 -0.45 0.21 0.14 0.08 -0.06 -0.03 11 1 -0.32 0.14 0.17 -0.41 0.17 0.12 -0.14 0.07 -0.06 12 6 -0.03 0.05 -0.03 -0.01 0.01 0.01 0.10 0.06 0.01 13 1 0.31 0.16 0.03 0.04 0.02 0.01 -0.26 -0.06 -0.08 14 6 0.01 -0.05 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.01 15 1 -0.17 -0.11 -0.02 -0.05 -0.01 0.02 -0.36 -0.11 -0.08 16 1 0.05 0.09 -0.02 0.00 -0.02 -0.01 -0.16 -0.43 0.12 28 29 30 A A A Frequencies -- 1564.6483 1626.1519 1637.8897 Red. masses -- 1.3358 1.0777 1.0964 Frc consts -- 1.9267 1.6791 1.7330 IR Inten -- 3.4211 0.0000 10.2413 Raman Activ -- 0.0000 27.1408 0.0000 Depolar (P) -- 0.3861 0.7489 0.6965 Depolar (U) -- 0.5571 0.8564 0.8211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 2 1 -0.36 -0.11 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 -0.16 -0.43 0.13 -0.01 -0.02 0.00 -0.01 -0.01 0.00 4 6 0.10 0.06 0.01 0.02 0.01 0.00 0.01 0.00 0.00 5 1 -0.27 -0.06 -0.07 -0.04 -0.01 -0.01 -0.02 0.00 0.00 6 6 -0.02 -0.01 0.01 -0.02 -0.01 -0.05 -0.02 -0.01 -0.06 7 1 0.10 -0.05 -0.01 0.22 0.34 0.28 0.22 0.35 0.28 8 1 -0.09 0.04 -0.06 0.02 -0.19 0.46 0.02 -0.20 0.46 9 6 -0.02 -0.01 0.01 0.02 0.01 0.05 -0.02 -0.01 -0.06 10 1 0.10 -0.05 -0.01 -0.22 -0.34 -0.28 0.22 0.35 0.28 11 1 -0.09 0.04 -0.06 -0.02 0.19 -0.46 0.02 -0.20 0.46 12 6 0.10 0.06 0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 13 1 -0.27 -0.06 -0.07 0.04 0.01 0.01 -0.02 0.00 0.00 14 6 -0.01 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.36 -0.11 -0.08 0.01 0.00 0.00 0.00 0.00 0.00 16 1 -0.16 -0.43 0.13 0.01 0.02 0.00 -0.01 -0.01 0.00 31 32 33 A A A Frequencies -- 1710.5219 1710.5271 3337.1695 Red. masses -- 2.3371 2.3534 1.0538 Frc consts -- 4.0290 4.0571 6.9148 IR Inten -- 0.0000 20.3202 0.0000 Raman Activ -- 28.7760 0.0000 110.1971 Depolar (P) -- 0.1478 0.1482 0.2408 Depolar (U) -- 0.2575 0.2582 0.3881 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.12 -0.01 -0.13 -0.12 0.00 -0.03 -0.03 0.00 2 1 -0.42 -0.05 -0.13 0.42 0.05 0.13 -0.09 0.42 -0.21 3 1 -0.02 -0.37 0.16 0.01 0.37 -0.16 0.43 -0.08 0.19 4 6 -0.14 -0.10 -0.01 0.14 0.10 0.01 0.00 0.00 0.00 5 1 0.22 0.00 0.08 -0.23 0.00 -0.08 -0.01 0.06 -0.03 6 6 0.01 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.01 7 1 -0.04 0.04 0.01 0.07 -0.04 0.00 -0.02 -0.10 0.12 8 1 0.13 -0.07 0.07 -0.11 0.05 -0.06 0.05 0.10 0.03 9 6 -0.01 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 0.01 10 1 0.04 -0.04 -0.01 0.07 -0.04 0.00 0.02 0.10 -0.12 11 1 -0.13 0.07 -0.07 -0.11 0.05 -0.06 -0.05 -0.10 -0.03 12 6 0.14 0.10 0.01 0.14 0.10 0.01 0.00 0.00 0.00 13 1 -0.22 0.00 -0.08 -0.23 0.00 -0.08 0.01 -0.06 0.03 14 6 -0.13 -0.12 0.01 -0.13 -0.12 0.00 0.03 0.03 0.00 15 1 0.42 0.05 0.13 0.42 0.05 0.13 0.09 -0.42 0.21 16 1 0.02 0.37 -0.16 0.01 0.37 -0.16 -0.43 0.08 -0.19 34 35 36 A A A Frequencies -- 3337.3473 3342.2731 3349.5767 Red. masses -- 1.0535 1.0554 1.0566 Frc consts -- 6.9134 6.9460 6.9843 IR Inten -- 17.1520 0.0000 41.7267 Raman Activ -- 0.0000 141.5488 0.0000 Depolar (P) -- 0.2627 0.0678 0.1808 Depolar (U) -- 0.4161 0.1269 0.3063 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 1 0.10 -0.43 0.22 0.02 -0.11 0.05 -0.01 0.04 -0.02 3 1 -0.45 0.09 -0.19 -0.13 0.02 -0.06 0.05 -0.01 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 -0.07 0.04 0.01 -0.06 0.03 -0.01 0.02 -0.01 6 6 0.00 0.00 0.01 -0.01 -0.01 -0.04 0.01 0.01 0.04 7 1 0.01 0.04 -0.05 -0.05 -0.30 0.36 0.05 0.32 -0.38 8 1 -0.01 -0.03 -0.01 0.20 0.42 0.14 -0.20 -0.43 -0.14 9 6 0.00 0.00 0.01 0.01 0.01 0.04 0.01 0.01 0.04 10 1 0.01 0.04 -0.05 0.05 0.30 -0.36 0.05 0.32 -0.38 11 1 -0.01 -0.03 -0.01 -0.20 -0.42 -0.14 -0.20 -0.43 -0.14 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.07 0.04 -0.01 0.06 -0.03 -0.01 0.02 -0.01 14 6 0.03 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 15 1 0.10 -0.43 0.22 -0.02 0.11 -0.05 -0.01 0.04 -0.02 16 1 -0.45 0.09 -0.19 0.13 -0.02 0.06 0.05 -0.01 0.02 37 38 39 A A A Frequencies -- 3381.6072 3383.6569 3395.7891 Red. masses -- 1.0962 1.0926 1.1025 Frc consts -- 7.3859 7.3703 7.4905 IR Inten -- 0.0000 10.7267 0.0000 Raman Activ -- 183.1582 0.0000 86.1694 Depolar (P) -- 0.4210 0.3300 0.4632 Depolar (U) -- 0.5925 0.4962 0.6331 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 2 1 0.02 -0.11 0.06 0.03 -0.13 0.06 0.02 -0.08 0.04 3 1 0.00 0.00 0.00 0.02 0.00 0.01 0.05 -0.01 0.02 4 6 0.01 -0.04 0.02 0.01 -0.05 0.02 0.00 -0.03 0.01 5 1 -0.10 0.50 -0.25 -0.12 0.59 -0.29 -0.07 0.34 -0.17 6 6 0.01 0.03 -0.01 0.00 0.01 -0.01 -0.02 -0.05 0.01 7 1 -0.03 -0.19 0.24 -0.01 -0.08 0.10 0.03 0.24 -0.30 8 1 -0.10 -0.22 -0.08 -0.04 -0.09 -0.03 0.18 0.37 0.14 9 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.02 0.05 -0.01 10 1 0.03 0.19 -0.24 -0.01 -0.08 0.10 -0.03 -0.24 0.30 11 1 0.10 0.22 0.08 -0.04 -0.09 -0.03 -0.18 -0.37 -0.14 12 6 -0.01 0.04 -0.02 0.01 -0.05 0.02 0.00 0.03 -0.01 13 1 0.10 -0.50 0.25 -0.12 0.59 -0.29 0.07 -0.34 0.17 14 6 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 15 1 -0.02 0.11 -0.06 0.03 -0.13 0.06 -0.02 0.08 -0.04 16 1 0.00 0.00 0.00 0.02 0.00 0.01 -0.05 0.01 -0.02 40 41 42 A A A Frequencies -- 3418.2532 3442.9385 3443.2642 Red. masses -- 1.1087 1.1177 1.1179 Frc consts -- 7.6325 7.8063 7.8090 IR Inten -- 24.3996 0.0000 40.1947 Raman Activ -- 0.0000 126.9196 0.0000 Depolar (P) -- 0.5623 0.6014 0.6264 Depolar (U) -- 0.7198 0.7511 0.7703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.05 -0.04 0.03 -0.04 0.04 -0.03 2 1 0.02 -0.08 0.04 -0.08 0.42 -0.21 0.08 -0.42 0.21 3 1 0.09 -0.01 0.04 -0.45 0.08 -0.19 0.44 -0.08 0.19 4 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 5 1 -0.03 0.13 -0.06 -0.02 0.12 -0.06 0.03 -0.13 0.06 6 6 -0.02 -0.06 0.02 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.04 0.29 -0.37 0.00 0.02 -0.02 -0.01 -0.05 0.06 8 1 0.20 0.42 0.16 0.01 0.02 0.01 -0.03 -0.06 -0.02 9 6 -0.02 -0.06 0.02 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.04 0.29 -0.37 0.00 -0.02 0.02 -0.01 -0.05 0.06 11 1 0.20 0.42 0.16 -0.01 -0.02 -0.01 -0.03 -0.06 -0.02 12 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 13 1 -0.03 0.13 -0.06 0.02 -0.12 0.06 0.03 -0.13 0.06 14 6 -0.01 0.01 -0.01 -0.05 0.04 -0.03 -0.04 0.04 -0.03 15 1 0.02 -0.08 0.04 0.08 -0.42 0.21 0.08 -0.42 0.21 16 1 0.09 -0.01 0.04 0.45 -0.08 0.19 0.44 -0.08 0.19 ------------------- - 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 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 139.060281218.246791261.35067 X 0.99996 0.00789 0.00344 Y -0.00739 0.99183 -0.12736 Z -0.00442 0.12733 0.99185 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.62285 0.07110 0.06867 Rotational constants (GHZ): 12.97812 1.48142 1.43080 Zero-point vibrational energy 401430.7 (Joules/Mol) 95.94423 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 150.57 202.08 246.29 400.86 480.80 (Kelvin) 699.54 711.59 993.29 1064.19 1144.91 1328.16 1416.49 1481.24 1530.26 1532.58 1559.78 1612.77 1629.67 1629.72 1814.90 1920.71 1998.30 2007.40 2041.78 2075.59 2092.98 2249.46 2251.18 2339.67 2356.56 2461.06 2461.06 4801.44 4801.69 4808.78 4819.29 4865.37 4868.32 4885.78 4918.10 4953.61 4954.08 Zero-point correction= 0.152897 (Hartree/Particle) Thermal correction to Energy= 0.159652 Thermal correction to Enthalpy= 0.160597 Thermal correction to Gibbs Free Energy= 0.122405 Sum of electronic and zero-point Energies= -231.529896 Sum of electronic and thermal Energies= -231.523140 Sum of electronic and thermal Enthalpies= -231.522196 Sum of electronic and thermal Free Energies= -231.560387 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.183 23.798 80.380 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.860 Vibrational 98.406 17.836 14.391 Vibration 1 0.605 1.946 3.366 Vibration 2 0.615 1.913 2.798 Vibration 3 0.626 1.878 2.422 Vibration 4 0.679 1.713 1.542 Vibration 5 0.716 1.607 1.240 Vibration 6 0.842 1.281 0.694 Vibration 7 0.850 1.262 0.672 Q Log10(Q) Ln(Q) Total Bot 0.498388D-56 -56.302433 -129.641142 Total V=0 0.105948D+15 14.025094 32.293973 Vib (Bot) 0.103047D-68 -68.986964 -158.848354 Vib (Bot) 1 0.195919D+01 0.292077 0.672533 Vib (Bot) 2 0.144755D+01 0.160634 0.369874 Vib (Bot) 3 0.117680D+01 0.070704 0.162802 Vib (Bot) 4 0.690566D+00 -0.160795 -0.370244 Vib (Bot) 5 0.557690D+00 -0.253607 -0.583952 Vib (Bot) 6 0.342148D+00 -0.465786 -1.072513 Vib (Bot) 7 0.333902D+00 -0.476380 -1.096906 Vib (V=0) 0.219060D+02 1.340564 3.086762 Vib (V=0) 1 0.252199D+01 0.401743 0.925048 Vib (V=0) 2 0.203147D+01 0.307811 0.708761 Vib (V=0) 3 0.177862D+01 0.250083 0.575837 Vib (V=0) 4 0.135257D+01 0.131161 0.302009 Vib (V=0) 5 0.124901D+01 0.096566 0.222352 Vib (V=0) 6 0.110586D+01 0.043700 0.100622 Vib (V=0) 7 0.110124D+01 0.041882 0.096438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.165475D+06 5.218734 12.016578 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020631731 -0.050519242 -0.003221540 2 1 -0.002860307 0.004474361 -0.000892498 3 1 -0.002125414 0.005387626 0.001492644 4 6 -0.007369573 0.054269000 -0.002122373 5 1 0.001565904 -0.004159889 0.000850901 6 6 -0.029154939 -0.006127231 0.008846747 7 1 0.003304925 0.006808309 -0.005428988 8 1 0.006262178 -0.005739188 -0.005026511 9 6 0.029154938 0.006127229 -0.008846748 10 1 -0.003304924 -0.006808307 0.005428988 11 1 -0.006262181 0.005739190 0.005026512 12 6 0.007369576 -0.054269005 0.002122422 13 1 -0.001565904 0.004159887 -0.000850872 14 6 -0.020631721 0.050519268 0.003221265 15 1 0.002860303 -0.004474374 0.000892610 16 1 0.002125409 -0.005387632 -0.001492561 ------------------------------------------------------------------- Cartesian Forces: Max 0.054269005 RMS 0.017353455 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 --- 0.00075 0.00197 0.00255 0.00544 0.01095 Eigenvalues --- 0.01588 0.01718 0.03512 0.03716 0.03756 Eigenvalues --- 0.05317 0.05624 0.07151 0.07179 0.07848 Eigenvalues --- 0.08361 0.09266 0.09809 0.10487 0.13444 Eigenvalues --- 0.16069 0.17337 0.18820 0.20053 0.20607 Eigenvalues --- 0.24128 0.27000 0.29536 0.34976 0.46999 Eigenvalues --- 0.52483 0.59781 0.69870 0.80151 0.84042 Eigenvalues --- 0.91433 0.97857 1.02296 1.10626 1.12171 Eigenvalues --- 1.42775 1.43122 Quadratic step=2.418D+00 exceeds max=3.000D-01 adjusted using Lamda=-9.831D-03. Angle between NR and scaled steps= 47.43 degrees. Angle between quadratic step and forces= 65.39 degrees. Linear search not attempted -- first point. TrRot= -0.009536 -0.007893 -0.009255 0.977067 -0.002342 -0.977951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -8.85976 0.02063 0.00000 -0.01416 -0.01047 -8.87024 Y1 9.86660 -0.05052 0.00000 -0.02715 -0.02050 9.84610 Z1 -3.43204 -0.00322 0.00000 -0.02432 -0.02607 -3.45811 X2 -7.86145 -0.00286 0.00000 -0.10613 -0.10095 -7.96240 Y2 11.61915 0.00447 0.00000 0.04018 0.04584 11.66500 Z2 -3.28908 -0.00089 0.00000 -0.07793 -0.07495 -3.36403 X3 -10.88155 -0.00213 0.00000 -0.02061 -0.01695 -10.89850 Y3 9.85403 0.00539 0.00000 -0.01342 -0.00502 9.84901 Z3 -3.45891 0.00149 0.00000 0.02485 0.02045 -3.43846 X4 -7.56349 -0.00737 0.00000 0.01499 0.01699 -7.54649 Y4 7.66284 0.05427 0.00000 0.08527 0.09100 7.75384 Z4 -3.57909 -0.00212 0.00000 -0.00560 -0.00967 -3.58876 X5 -8.56180 0.00157 0.00000 0.07412 0.07463 -8.48717 Y5 5.91029 -0.00416 0.00000 0.03246 0.03917 5.94946 Z5 -3.72206 0.00085 0.00000 0.06382 0.05501 -3.66705 X6 -4.65362 -0.02915 0.00000 -0.04018 -0.03827 -4.69189 Y6 7.68094 -0.00613 0.00000 0.02404 0.02715 7.70809 Z6 -3.54043 0.00885 0.00000 0.00188 0.00146 -3.53897 X7 -3.97936 0.00330 0.00000 0.02387 0.02839 -3.95098 Y7 9.40212 0.00681 0.00000 0.02348 0.02755 9.42967 Z7 -4.35984 -0.00543 0.00000 -0.00947 -0.00559 -4.36542 X8 -3.95564 0.00626 0.00000 -0.02015 -0.01820 -3.97384 Y8 6.10933 -0.00574 0.00000 0.02195 0.02655 6.13588 Z8 -4.60409 -0.00503 0.00000 -0.02962 -0.03216 -4.63625 X9 -3.71875 0.02915 0.00000 0.04018 0.03827 -3.68048 Y9 7.48377 0.00613 0.00000 -0.02404 -0.02715 7.45662 Z9 -0.79156 -0.00885 0.00000 -0.00188 -0.00146 -0.79302 X10 -4.39301 -0.00330 0.00000 -0.02387 -0.02839 -4.42140 Y10 5.76259 -0.00681 0.00000 -0.02348 -0.02755 5.73504 Z10 0.02784 0.00543 0.00000 0.00947 0.00559 0.03343 X11 -4.41674 -0.00626 0.00000 0.02015 0.01820 -4.39854 Y11 9.05538 0.00574 0.00000 -0.02195 -0.02655 9.02883 Z11 0.27210 0.00503 0.00000 0.02962 0.03216 0.30425 X12 -0.80889 0.00737 0.00000 -0.01499 -0.01699 -0.82588 Y12 7.50187 -0.05427 0.00000 -0.08527 -0.09100 7.41087 Z12 -0.75290 0.00212 0.00000 0.00560 0.00967 -0.74323 X13 0.18942 -0.00157 0.00000 -0.07412 -0.07463 0.11479 Y13 9.25442 0.00416 0.00000 -0.03246 -0.03917 9.21525 Z13 -0.60993 -0.00085 0.00000 -0.06382 -0.05501 -0.66494 X14 0.48739 -0.02063 0.00000 0.01416 0.01047 0.49786 Y14 5.29811 0.05052 0.00000 0.02715 0.02050 5.31861 Z14 -0.89995 0.00322 0.00000 0.02432 0.02606 -0.87389 X15 -0.51093 0.00286 0.00000 0.10613 0.10095 -0.40998 Y15 3.54556 -0.00447 0.00000 -0.04018 -0.04584 3.49971 Z15 -1.04292 0.00089 0.00000 0.07793 0.07496 -0.96796 X16 2.50918 0.00213 0.00000 0.02061 0.01695 2.52612 Y16 5.31068 -0.00539 0.00000 0.01342 0.00502 5.31570 Z16 -0.87309 -0.00149 0.00000 -0.02485 -0.02045 -0.89354 Item Value Threshold Converged? Maximum Force 0.054269 0.000450 NO RMS Force 0.017353 0.000300 NO Maximum Displacement 0.100951 0.001800 NO RMS Displacement 0.043067 0.001200 NO Predicted change in Energy=-7.961022D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RHF|3-21G|C6H10|SA4213|08-Dec-2015 |0||# freq hf/3-21g geom=connectivity integral=grid=ultrafine||react_a nti2_freq_HF321G||0,1|C,-4.68838406,5.22118023,-1.81615864|H,-4.160099 36,6.14859159,-1.74050515|H,-5.75826893,5.21452654,-1.83037453|C,-4.00 242463,4.05500212,-1.89397445|H,-4.53070931,3.12759084,-1.96962907|C,- 2.46259031,4.06457856,-1.87351543|H,-2.10578854,4.97538805,-2.30712651 |H,-2.09323455,3.2329178,-2.43638017|C,-1.96787993,3.96023999,-0.41887 627|H,-2.3246817,3.0494305,0.01473481|H,-2.33723569,4.79190075,0.14398 846|C,-0.42804561,3.96981643,-0.39841725|H,0.10023907,4.89722771,-0.32 276263|C,0.25791382,2.80363832,-0.47623307|H,-0.27037085,1.87622711,-0 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 14:54:34 2015.