Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7108. 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 20-Jan-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Anti2_ci_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; ------------- Anti2_ci_Freq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.87338 0.48213 -0.13059 H 1.86532 1.57386 -0.11742 C 3.00003 -0.15957 0.18114 H 3.05654 -1.24659 0.183 H 3.91067 0.37342 0.44167 C 0.57029 -0.17601 -0.49312 H 0.26207 0.13869 -1.50066 H 0.7024 -1.2653 -0.52983 C -0.57029 0.17601 0.49312 H -0.26207 -0.13869 1.50066 H -0.7024 1.2653 0.52983 C -1.87338 -0.48213 0.13059 H -1.86532 -1.57386 0.11742 C -3.00003 0.15957 -0.18114 H -3.05654 1.24659 -0.183 H -3.91067 -0.37342 -0.44167 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 1.873377 0.482130 -0.130595 2 1 0 1.865321 1.573860 -0.117421 3 6 0 3.000033 -0.159568 0.181145 4 1 0 3.056543 -1.246588 0.183000 5 1 0 3.910665 0.373422 0.441672 6 6 0 0.570285 -0.176011 -0.493117 7 1 0 0.262069 0.138691 -1.500665 8 1 0 0.702397 -1.265300 -0.529830 9 6 0 -0.570285 0.176011 0.493117 10 1 0 -0.262069 -0.138691 1.500665 11 1 0 -0.702397 1.265300 0.529830 12 6 0 -1.873377 -0.482130 0.130595 13 1 0 -1.865321 -1.573860 0.117421 14 6 0 -3.000033 0.159568 -0.181145 15 1 0 -3.056543 1.246588 -0.183000 16 1 0 -3.910665 -0.373422 -0.441672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091840 0.000000 3 C 1.333534 2.093200 0.000000 4 H 2.118181 3.076392 1.088489 0.000000 5 H 2.118927 2.436610 1.086832 1.849559 0.000000 6 C 1.504201 2.209144 2.521621 2.790116 3.511958 7 H 2.142745 2.558025 3.227056 3.544405 4.140052 8 H 2.141049 3.095691 2.647123 2.459773 3.731248 9 C 2.540514 2.873833 3.599599 3.908177 4.485592 10 H 2.757998 3.174401 3.518932 3.738564 4.335370 11 H 2.772025 2.665956 3.982439 4.534258 4.699315 12 C 3.877651 4.273929 4.884335 4.989113 5.855244 13 H 4.273929 4.886818 5.067145 4.933169 6.104021 14 C 4.884335 5.067145 6.019460 6.228322 6.942002 15 H 4.989113 4.933169 6.228322 6.612088 7.049442 16 H 5.855244 6.104021 6.942002 7.049442 7.906408 6 7 8 9 10 6 C 0.000000 7 H 1.099631 0.000000 8 H 1.097885 1.762838 0.000000 9 C 1.548379 2.160873 2.177962 0.000000 10 H 2.160873 3.059353 2.514428 1.099631 0.000000 11 H 2.177962 2.514428 3.082249 1.097885 1.762838 12 C 2.540514 2.757998 2.772025 1.504201 2.142745 13 H 2.873833 3.174401 2.665956 2.209144 2.558025 14 C 3.599599 3.518932 3.982439 2.521621 3.227056 15 H 3.908177 3.738564 4.534258 2.790116 3.544405 16 H 4.485592 4.335370 4.699315 3.511958 4.140052 11 12 13 14 15 11 H 0.000000 12 C 2.141049 0.000000 13 H 3.095691 1.091840 0.000000 14 C 2.647123 1.333534 2.093200 0.000000 15 H 2.459773 2.118181 3.076392 1.088489 0.000000 16 H 3.731248 2.118927 2.436610 1.086832 1.849559 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.873377 0.482130 -0.130595 2 1 0 1.865321 1.573860 -0.117421 3 6 0 3.000033 -0.159568 0.181145 4 1 0 3.056543 -1.246588 0.183000 5 1 0 3.910665 0.373422 0.441672 6 6 0 0.570285 -0.176011 -0.493117 7 1 0 0.262069 0.138691 -1.500665 8 1 0 0.702397 -1.265300 -0.529830 9 6 0 -0.570285 0.176011 0.493117 10 1 0 -0.262069 -0.138691 1.500665 11 1 0 -0.702397 1.265300 0.529830 12 6 0 -1.873377 -0.482130 0.130595 13 1 0 -1.865321 -1.573860 0.117421 14 6 0 -3.000033 0.159568 -0.181145 15 1 0 -3.056543 1.246588 -0.183000 16 1 0 -3.910665 -0.373422 -0.441672 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2739958 1.3348297 1.3144327 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4859073574 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 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. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.611701269 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0103 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 symmetry-blocked form, NReq=27978248. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 7.68D+01 5.74D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.25D+01 8.89D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 8.13D-01 1.68D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.68D-03 1.14D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.24D-05 7.80D-04. 20 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.50D-08 2.91D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 7.46D-11 9.42D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 9.93D-14 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 160 with 27 vectors. Isotropic polarizability for W= 0.000000 63.29 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 (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18698 -10.18693 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80862 -0.76792 -0.70911 -0.63051 Alpha occ. eigenvalues -- -0.55582 -0.54728 -0.47486 -0.45810 -0.43915 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38015 -0.35062 -0.33833 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24662 Alpha virt. eigenvalues -- 0.01994 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14704 0.15083 0.15799 0.18785 0.18830 Alpha virt. eigenvalues -- 0.19140 0.20592 0.24352 0.29683 0.31246 Alpha virt. eigenvalues -- 0.37520 0.37741 0.48795 0.51646 0.53034 Alpha virt. eigenvalues -- 0.53183 0.54844 0.58045 0.60560 0.60756 Alpha virt. eigenvalues -- 0.65082 0.66975 0.67848 0.68781 0.70369 Alpha virt. eigenvalues -- 0.74654 0.76290 0.79369 0.83504 0.84901 Alpha virt. eigenvalues -- 0.86696 0.87557 0.90049 0.90135 0.93159 Alpha virt. eigenvalues -- 0.93342 0.95926 0.96572 0.99383 1.10445 Alpha virt. eigenvalues -- 1.17508 1.18913 1.30465 1.30958 1.33678 Alpha virt. eigenvalues -- 1.37828 1.47340 1.48768 1.60928 1.62171 Alpha virt. eigenvalues -- 1.67719 1.71139 1.75442 1.85524 1.90211 Alpha virt. eigenvalues -- 1.91175 1.94116 1.98940 1.99924 2.01715 Alpha virt. eigenvalues -- 2.08913 2.13621 2.20151 2.23354 2.25374 Alpha virt. eigenvalues -- 2.34896 2.35748 2.41827 2.46354 2.51932 Alpha virt. eigenvalues -- 2.59866 2.61717 2.78455 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93624 4.10564 4.12834 4.18608 4.32159 Alpha virt. eigenvalues -- 4.39385 4.51476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770347 0.367103 0.684992 -0.035268 -0.024699 0.388357 2 H 0.367103 0.610142 -0.047487 0.006119 -0.008201 -0.056897 3 C 0.684992 -0.047487 5.007069 0.368726 0.365377 -0.032350 4 H -0.035268 0.006119 0.368726 0.574891 -0.043778 -0.012408 5 H -0.024699 -0.008201 0.365377 -0.043778 0.568451 0.004904 6 C 0.388357 -0.056897 -0.032350 -0.012408 0.004904 5.054605 7 H -0.032388 -0.001954 0.000820 0.000154 -0.000207 0.363112 8 H -0.037926 0.005399 -0.006774 0.007086 0.000054 0.367812 9 C -0.041056 -0.002109 -0.001596 0.000191 -0.000103 0.351899 10 H 0.000502 -0.000168 0.001652 0.000066 -0.000051 -0.043992 11 H -0.002062 0.004042 0.000082 0.000020 0.000005 -0.038437 12 C 0.003961 0.000030 -0.000045 -0.000008 0.000002 -0.041056 13 H 0.000030 0.000006 0.000000 0.000000 0.000000 -0.002109 14 C -0.000045 0.000000 -0.000001 0.000000 0.000000 -0.001596 15 H -0.000008 0.000000 0.000000 0.000000 0.000000 0.000191 16 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000103 7 8 9 10 11 12 1 C -0.032388 -0.037926 -0.041056 0.000502 -0.002062 0.003961 2 H -0.001954 0.005399 -0.002109 -0.000168 0.004042 0.000030 3 C 0.000820 -0.006774 -0.001596 0.001652 0.000082 -0.000045 4 H 0.000154 0.007086 0.000191 0.000066 0.000020 -0.000008 5 H -0.000207 0.000054 -0.000103 -0.000051 0.000005 0.000002 6 C 0.363112 0.367812 0.351899 -0.043992 -0.038437 -0.041056 7 H 0.596198 -0.035471 -0.043992 0.006298 -0.004587 0.000502 8 H -0.035471 0.597619 -0.038437 -0.004587 0.005348 -0.002062 9 C -0.043992 -0.038437 5.054605 0.363112 0.367812 0.388357 10 H 0.006298 -0.004587 0.363112 0.596198 -0.035471 -0.032388 11 H -0.004587 0.005348 0.367812 -0.035471 0.597619 -0.037926 12 C 0.000502 -0.002062 0.388357 -0.032388 -0.037926 4.770347 13 H -0.000168 0.004042 -0.056897 -0.001954 0.005399 0.367103 14 C 0.001652 0.000082 -0.032350 0.000820 -0.006774 0.684992 15 H 0.000066 0.000020 -0.012408 0.000154 0.007086 -0.035268 16 H -0.000051 0.000005 0.004904 -0.000207 0.000054 -0.024699 13 14 15 16 1 C 0.000030 -0.000045 -0.000008 0.000002 2 H 0.000006 0.000000 0.000000 0.000000 3 C 0.000000 -0.000001 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.002109 -0.001596 0.000191 -0.000103 7 H -0.000168 0.001652 0.000066 -0.000051 8 H 0.004042 0.000082 0.000020 0.000005 9 C -0.056897 -0.032350 -0.012408 0.004904 10 H -0.001954 0.000820 0.000154 -0.000207 11 H 0.005399 -0.006774 0.007086 0.000054 12 C 0.367103 0.684992 -0.035268 -0.024699 13 H 0.610142 -0.047487 0.006119 -0.008201 14 C -0.047487 5.007069 0.368726 0.365377 15 H 0.006119 0.368726 0.574891 -0.043778 16 H -0.008201 0.365377 -0.043778 0.568451 Mulliken charges: 1 1 C -0.041841 2 H 0.123975 3 C -0.340465 4 H 0.134209 5 H 0.138246 6 C -0.301930 7 H 0.150017 8 H 0.137790 9 C -0.301930 10 H 0.150017 11 H 0.137790 12 C -0.041841 13 H 0.123975 14 C -0.340465 15 H 0.134209 16 H 0.138246 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082134 3 C -0.068010 6 C -0.014123 9 C -0.014123 12 C 0.082134 14 C -0.068010 APT charges: 1 1 C 0.069948 2 H -0.013597 3 C -0.106901 4 H 0.017955 5 H 0.013832 6 C 0.103610 7 H -0.043714 8 H -0.041133 9 C 0.103610 10 H -0.043714 11 H -0.041133 12 C 0.069948 13 H -0.013597 14 C -0.106901 15 H 0.017955 16 H 0.013832 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056351 3 C -0.075115 6 C 0.018764 9 C 0.018764 12 C 0.056351 14 C -0.075115 Electronic spatial extent (au): = 926.2355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4190 YY= -35.7646 ZZ= -40.5350 XY= 0.0526 XZ= 1.1809 YZ= -0.1627 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1795 YY= 2.4750 ZZ= -2.2955 XY= 0.0526 XZ= 1.1809 YZ= -0.1627 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= -1040.0685 YYYY= -100.5973 ZZZZ= -84.2892 XXXY= -1.4412 XXXZ= 22.1355 YYYX= -9.1336 YYYZ= -1.0676 ZZZX= -8.1253 ZZZY= -1.9043 XXYY= -186.8647 XXZZ= -214.9791 YYZZ= -33.4336 XXYZ= 1.8660 YYXZ= -1.7091 ZZXY= -2.8848 N-N= 2.114859073574D+02 E-N=-9.649387017284D+02 KE= 2.322232556192D+02 Symmetry AG KE= 1.176804524556D+02 Symmetry AU KE= 1.145428031636D+02 Exact polarizability: 93.189 -7.658 58.559 10.473 -1.431 38.136 Approx polarizability: 117.498 -18.644 86.993 17.235 -4.869 54.598 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -14.5462 -11.8381 -3.9579 0.0010 0.0011 0.0011 Low frequencies --- 73.2327 80.1369 120.2571 Diagonal vibrational polarizability: 1.6180709 0.9706937 3.7551166 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU AU AG Frequencies -- 73.2327 80.1369 120.2477 Red. masses -- 2.7466 2.6480 2.4720 Frc consts -- 0.0087 0.0100 0.0211 IR Inten -- 0.0220 0.1161 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.10 -0.05 0.00 -0.05 0.03 -0.04 0.13 2 1 0.08 0.00 -0.31 -0.18 0.00 -0.18 -0.06 -0.04 0.28 3 6 -0.06 0.00 0.22 0.04 0.18 0.00 0.13 0.02 -0.10 4 1 -0.12 0.00 0.44 0.18 0.19 0.13 0.23 0.03 -0.26 5 1 -0.07 0.00 0.26 -0.03 0.33 -0.09 0.11 0.07 -0.12 6 6 0.04 0.00 -0.13 0.01 -0.18 0.05 0.06 -0.09 0.10 7 1 0.05 -0.01 -0.14 -0.04 -0.30 0.03 0.19 -0.25 0.01 8 1 0.04 0.00 -0.11 0.11 -0.17 0.15 0.06 -0.09 0.29 9 6 0.04 0.00 -0.13 0.01 -0.18 0.05 -0.06 0.09 -0.10 10 1 0.05 -0.01 -0.14 -0.04 -0.30 0.03 -0.19 0.25 -0.01 11 1 0.04 0.00 -0.11 0.11 -0.17 0.15 -0.06 0.09 -0.29 12 6 0.03 0.00 -0.10 -0.05 0.00 -0.05 -0.03 0.04 -0.13 13 1 0.08 0.00 -0.31 -0.18 0.00 -0.18 0.06 0.04 -0.28 14 6 -0.06 0.00 0.22 0.04 0.18 0.00 -0.13 -0.02 0.10 15 1 -0.12 0.00 0.44 0.18 0.19 0.13 -0.23 -0.03 0.26 16 1 -0.07 0.00 0.26 -0.03 0.33 -0.09 -0.11 -0.07 0.12 4 5 6 AU AG AG Frequencies -- 219.4911 348.9077 393.7944 Red. masses -- 1.7666 2.4951 1.9800 Frc consts -- 0.0501 0.1790 0.1809 IR Inten -- 0.1573 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.10 0.17 0.01 -0.03 0.02 0.15 0.02 2 1 -0.18 -0.02 0.41 0.30 0.01 -0.28 0.12 0.15 -0.09 3 6 0.01 0.04 0.03 0.16 0.00 0.02 -0.08 -0.05 -0.04 4 1 0.17 0.05 -0.27 0.11 -0.01 0.28 -0.38 -0.07 0.01 5 1 -0.09 0.10 0.26 0.21 0.01 -0.18 0.09 -0.29 -0.14 6 6 0.03 -0.04 -0.13 0.07 0.09 0.01 0.06 0.03 0.08 7 1 0.10 0.05 -0.13 0.10 0.22 0.04 0.09 -0.17 0.00 8 1 0.04 -0.03 -0.21 0.06 0.09 -0.16 0.22 0.05 0.24 9 6 0.03 -0.04 -0.13 -0.07 -0.09 -0.01 -0.06 -0.03 -0.08 10 1 0.10 0.05 -0.13 -0.10 -0.22 -0.04 -0.09 0.17 0.00 11 1 0.04 -0.03 -0.21 -0.06 -0.09 0.16 -0.22 -0.05 -0.24 12 6 -0.04 -0.02 0.10 -0.17 -0.01 0.03 -0.02 -0.15 -0.02 13 1 -0.18 -0.02 0.41 -0.30 -0.01 0.28 -0.12 -0.15 0.09 14 6 0.01 0.04 0.03 -0.16 0.00 -0.02 0.08 0.05 0.04 15 1 0.17 0.05 -0.27 -0.11 0.01 -0.28 0.38 0.07 -0.01 16 1 -0.09 0.10 0.26 -0.21 -0.01 0.18 -0.09 0.29 0.14 7 8 9 AU AG AU Frequencies -- 461.5474 625.6043 669.2238 Red. masses -- 1.9576 1.5564 1.4824 Frc consts -- 0.2457 0.3589 0.3912 IR Inten -- 2.8991 0.0000 20.0179 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 -0.08 -0.04 0.11 0.04 -0.01 -0.12 2 1 -0.04 0.13 0.10 -0.03 -0.04 -0.23 -0.02 -0.02 0.21 3 6 -0.10 -0.03 -0.02 -0.03 0.01 -0.03 0.01 -0.01 0.02 4 1 -0.33 -0.04 -0.19 -0.06 0.01 0.31 0.15 0.00 -0.28 5 1 0.00 -0.26 0.10 0.06 0.08 -0.49 -0.14 0.03 0.47 6 6 0.10 -0.06 0.01 -0.03 0.01 0.04 -0.03 0.03 0.05 7 1 0.07 -0.27 -0.05 0.08 0.19 0.06 -0.18 -0.13 0.04 8 1 0.29 -0.04 0.19 -0.11 0.01 -0.12 -0.07 0.02 0.20 9 6 0.10 -0.06 0.01 0.03 -0.01 -0.04 -0.03 0.03 0.05 10 1 0.07 -0.27 -0.05 -0.08 -0.19 -0.06 -0.18 -0.13 0.04 11 1 0.29 -0.04 0.19 0.11 -0.01 0.12 -0.07 0.02 0.20 12 6 0.00 0.13 0.00 0.08 0.04 -0.11 0.04 -0.01 -0.12 13 1 -0.04 0.13 0.10 0.03 0.04 0.23 -0.02 -0.02 0.21 14 6 -0.10 -0.03 -0.02 0.03 -0.01 0.03 0.01 -0.01 0.02 15 1 -0.33 -0.04 -0.19 0.06 -0.01 -0.31 0.15 0.00 -0.28 16 1 0.00 -0.26 0.10 -0.06 -0.08 0.49 -0.14 0.03 0.47 10 11 12 AU AU AG Frequencies -- 787.2898 938.0459 938.6441 Red. masses -- 1.2183 2.0217 1.3470 Frc consts -- 0.4449 1.0481 0.6993 IR Inten -- 4.0406 10.7019 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.04 -0.06 -0.06 -0.04 0.02 0.01 -0.02 2 1 0.09 -0.01 0.00 0.04 -0.07 0.02 -0.05 0.01 0.00 3 6 0.02 -0.01 0.00 -0.11 -0.04 0.02 -0.01 0.01 0.11 4 1 0.10 -0.01 0.06 0.32 -0.01 -0.14 0.04 0.01 -0.46 5 1 0.01 0.06 -0.10 -0.25 0.34 -0.27 0.20 -0.08 -0.46 6 6 -0.04 0.05 -0.06 0.13 0.06 0.04 -0.01 -0.02 -0.02 7 1 0.17 -0.39 -0.25 0.15 0.08 0.04 -0.02 0.00 -0.01 8 1 -0.05 0.03 0.46 0.17 0.07 0.04 -0.04 -0.03 -0.03 9 6 -0.04 0.05 -0.06 0.13 0.06 0.04 0.01 0.02 0.02 10 1 0.17 -0.39 -0.25 0.15 0.08 0.04 0.02 0.00 0.01 11 1 -0.05 0.03 0.46 0.17 0.07 0.04 0.04 0.03 0.03 12 6 -0.01 -0.01 0.04 -0.06 -0.06 -0.04 -0.02 -0.01 0.02 13 1 0.09 -0.01 0.00 0.04 -0.07 0.02 0.05 -0.01 0.00 14 6 0.02 -0.01 0.00 -0.11 -0.04 0.02 0.01 -0.01 -0.11 15 1 0.10 -0.01 0.06 0.32 -0.01 -0.14 -0.04 -0.01 0.46 16 1 0.01 0.06 -0.10 -0.25 0.34 -0.27 -0.20 0.08 0.46 13 14 15 AU AG AG Frequencies -- 940.1293 941.7086 1001.9219 Red. masses -- 1.4142 1.4245 1.8558 Frc consts -- 0.7364 0.7443 1.0976 IR Inten -- 62.8748 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 0.02 0.02 0.03 0.02 0.04 0.06 2 1 0.02 -0.02 -0.01 -0.23 0.02 -0.07 0.14 0.05 0.21 3 6 0.00 -0.01 -0.12 0.06 0.05 -0.02 0.06 -0.01 0.00 4 1 -0.04 -0.01 0.47 -0.38 0.02 0.04 -0.02 -0.01 0.24 5 1 -0.23 0.11 0.43 0.22 -0.32 0.16 0.14 -0.07 -0.15 6 6 0.04 0.02 0.01 0.00 -0.10 -0.04 -0.15 0.03 -0.08 7 1 0.06 0.02 0.01 0.03 0.11 0.01 -0.37 -0.31 -0.11 8 1 0.06 0.02 0.02 -0.18 -0.11 -0.19 -0.04 0.03 0.22 9 6 0.04 0.02 0.01 0.00 0.10 0.04 0.15 -0.03 0.08 10 1 0.06 0.02 0.01 -0.03 -0.11 -0.01 0.37 0.31 0.11 11 1 0.06 0.02 0.02 0.18 0.11 0.19 0.04 -0.03 -0.22 12 6 -0.03 -0.02 0.03 -0.02 -0.02 -0.03 -0.02 -0.04 -0.06 13 1 0.02 -0.02 -0.01 0.23 -0.02 0.07 -0.14 -0.05 -0.21 14 6 0.00 -0.01 -0.12 -0.06 -0.05 0.02 -0.06 0.01 0.00 15 1 -0.04 -0.01 0.47 0.38 -0.02 -0.04 0.02 0.01 -0.24 16 1 -0.23 0.11 0.43 -0.22 0.32 -0.16 -0.14 0.07 0.15 16 17 18 AG AU AG Frequencies -- 1033.2825 1035.9045 1042.6627 Red. masses -- 2.5377 1.0876 1.3072 Frc consts -- 1.5963 0.6876 0.8373 IR Inten -- 0.0000 19.7228 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 -0.02 -0.02 0.05 0.02 -0.01 -0.09 2 1 0.03 0.01 -0.21 0.06 -0.01 -0.54 -0.20 -0.02 0.55 3 6 0.03 0.02 0.01 0.00 0.01 -0.01 -0.01 0.00 0.01 4 1 -0.02 0.01 -0.26 0.02 0.01 -0.34 -0.10 0.00 0.27 5 1 0.03 -0.10 0.25 -0.03 -0.05 0.24 0.05 0.00 -0.18 6 6 -0.15 0.05 0.20 0.01 0.00 0.01 0.00 0.00 0.07 7 1 -0.16 0.16 0.24 0.11 0.05 -0.01 0.03 0.09 0.08 8 1 -0.35 0.03 0.10 -0.08 -0.01 0.03 -0.04 0.00 -0.06 9 6 0.15 -0.05 -0.20 0.01 0.00 0.01 0.00 0.00 -0.07 10 1 0.16 -0.16 -0.24 0.11 0.05 -0.01 -0.03 -0.09 -0.08 11 1 0.35 -0.03 -0.10 -0.08 -0.01 0.03 0.04 0.00 0.06 12 6 -0.02 -0.01 0.02 -0.02 -0.02 0.05 -0.02 0.01 0.09 13 1 -0.03 -0.01 0.21 0.06 -0.01 -0.54 0.20 0.02 -0.55 14 6 -0.03 -0.02 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.01 15 1 0.02 -0.01 0.26 0.02 0.01 -0.34 0.10 0.00 -0.27 16 1 -0.03 0.10 -0.25 -0.03 -0.05 0.24 -0.05 0.00 0.18 19 20 21 AU AG AU Frequencies -- 1067.5940 1203.1999 1250.6463 Red. masses -- 1.3457 2.0988 1.4181 Frc consts -- 0.9037 1.7902 1.3068 IR Inten -- 9.6386 0.0000 0.6090 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.04 0.06 0.13 0.02 0.05 0.08 -0.02 2 1 0.40 0.08 -0.08 0.29 0.13 0.08 0.07 0.08 0.07 3 6 -0.01 -0.05 -0.01 -0.05 -0.06 -0.01 -0.03 -0.03 -0.01 4 1 0.29 -0.03 0.00 0.26 -0.03 0.07 0.14 -0.02 0.03 5 1 -0.13 0.17 0.01 -0.18 0.21 -0.05 -0.13 0.13 0.00 6 6 -0.06 -0.04 -0.02 -0.02 -0.15 0.01 -0.03 -0.07 0.03 7 1 -0.30 -0.07 0.04 -0.08 0.14 0.12 0.45 0.12 -0.06 8 1 0.27 0.01 -0.12 -0.23 -0.16 -0.27 -0.42 -0.11 -0.04 9 6 -0.06 -0.04 -0.02 0.02 0.15 -0.01 -0.03 -0.07 0.03 10 1 -0.30 -0.07 0.04 0.08 -0.14 -0.12 0.45 0.12 -0.06 11 1 0.27 0.01 -0.12 0.23 0.16 0.27 -0.42 -0.11 -0.04 12 6 0.02 0.07 0.04 -0.06 -0.13 -0.02 0.05 0.08 -0.02 13 1 0.40 0.08 -0.08 -0.29 -0.13 -0.08 0.07 0.08 0.07 14 6 -0.01 -0.05 -0.01 0.05 0.06 0.01 -0.03 -0.03 -0.01 15 1 0.29 -0.03 0.00 -0.26 0.03 -0.07 0.14 -0.02 0.03 16 1 -0.13 0.17 0.01 0.18 -0.21 0.05 -0.13 0.13 0.00 22 23 24 AU AG AG Frequencies -- 1288.4466 1322.5290 1339.0289 Red. masses -- 1.2805 1.1065 1.2615 Frc consts -- 1.2525 1.1403 1.3326 IR Inten -- 6.4466 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.04 -0.02 0.01 0.01 -0.02 -0.07 0.00 2 1 0.18 -0.03 0.07 -0.25 0.01 -0.10 0.53 -0.07 0.14 3 6 0.01 0.03 0.00 0.03 -0.03 0.01 -0.01 0.07 0.00 4 1 -0.06 0.02 -0.04 0.13 -0.03 0.04 -0.25 0.06 -0.07 5 1 0.06 -0.08 0.06 0.04 -0.06 0.00 0.03 -0.02 0.01 6 6 -0.08 0.00 0.04 0.03 -0.02 0.03 0.01 -0.04 0.02 7 1 0.44 0.05 -0.11 -0.45 0.02 0.19 -0.17 0.03 0.10 8 1 0.45 0.07 -0.13 0.36 0.02 -0.15 0.22 -0.01 -0.13 9 6 -0.08 0.00 0.04 -0.03 0.02 -0.03 -0.01 0.04 -0.02 10 1 0.44 0.05 -0.11 0.45 -0.02 -0.19 0.17 -0.03 -0.10 11 1 0.45 0.07 -0.13 -0.36 -0.02 0.15 -0.22 0.01 0.13 12 6 -0.01 -0.03 -0.04 0.02 -0.01 -0.01 0.02 0.07 0.00 13 1 0.18 -0.03 0.07 0.25 -0.01 0.10 -0.53 0.07 -0.14 14 6 0.01 0.03 0.00 -0.03 0.03 -0.01 0.01 -0.07 0.00 15 1 -0.06 0.02 -0.04 -0.13 0.03 -0.04 0.25 -0.06 0.07 16 1 0.06 -0.08 0.06 -0.04 0.06 0.00 -0.03 0.02 -0.01 25 26 27 AU AG AG Frequencies -- 1343.1473 1383.3748 1473.5489 Red. masses -- 1.2402 1.4039 1.1809 Frc consts -- 1.3182 1.5829 1.5108 IR Inten -- 1.4071 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.01 -0.01 0.02 -0.02 -0.07 0.01 -0.02 2 1 0.55 -0.06 0.16 0.00 0.02 -0.01 0.17 0.01 0.06 3 6 -0.03 0.07 -0.01 0.01 -0.01 0.01 -0.02 0.02 0.00 4 1 -0.30 0.06 -0.08 0.14 -0.01 0.01 0.39 0.03 0.12 5 1 -0.03 0.06 -0.02 0.07 -0.11 0.05 0.23 -0.40 0.06 6 6 0.03 -0.02 -0.01 -0.12 -0.04 0.02 0.03 -0.01 -0.01 7 1 -0.07 -0.01 0.03 0.42 0.01 -0.14 0.00 0.17 0.06 8 1 -0.20 -0.05 0.02 0.45 0.04 -0.21 -0.09 -0.02 0.18 9 6 0.03 -0.02 -0.01 0.12 0.04 -0.02 -0.03 0.01 0.01 10 1 -0.07 -0.01 0.03 -0.42 -0.01 0.14 0.00 -0.17 -0.06 11 1 -0.20 -0.05 0.02 -0.45 -0.04 0.21 0.09 0.02 -0.18 12 6 0.01 -0.06 0.01 0.01 -0.02 0.02 0.07 -0.01 0.02 13 1 0.55 -0.06 0.16 0.00 -0.02 0.01 -0.17 -0.01 -0.06 14 6 -0.03 0.07 -0.01 -0.01 0.01 -0.01 0.02 -0.02 0.00 15 1 -0.30 0.06 -0.08 -0.14 0.01 -0.01 -0.39 -0.03 -0.12 16 1 -0.03 0.06 -0.02 -0.07 0.11 -0.05 -0.23 0.40 -0.06 28 29 30 AU AG AU Frequencies -- 1476.0937 1508.4473 1523.1545 Red. masses -- 1.1821 1.1101 1.1069 Frc consts -- 1.5175 1.4882 1.5131 IR Inten -- 1.5029 0.0000 5.6209 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 2 1 -0.20 -0.01 -0.06 0.05 0.00 0.00 -0.02 0.00 0.02 3 6 0.02 -0.02 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 4 1 -0.41 -0.03 -0.12 0.12 0.01 0.02 -0.08 -0.01 -0.01 5 1 -0.24 0.42 -0.06 0.07 -0.12 0.02 -0.04 0.08 -0.02 6 6 -0.03 0.01 0.01 0.03 0.04 0.04 -0.02 -0.04 -0.05 7 1 -0.01 -0.11 -0.04 -0.01 -0.46 -0.12 -0.01 0.47 0.12 8 1 0.09 0.02 -0.10 -0.19 0.01 -0.44 0.16 -0.02 0.46 9 6 -0.03 0.01 0.01 -0.03 -0.04 -0.04 -0.02 -0.04 -0.05 10 1 -0.01 -0.11 -0.04 0.01 0.46 0.12 -0.01 0.47 0.12 11 1 0.09 0.02 -0.10 0.19 -0.01 0.44 0.16 -0.02 0.46 12 6 0.07 -0.01 0.02 0.02 0.00 0.00 0.01 0.00 0.00 13 1 -0.20 -0.01 -0.06 -0.05 0.00 0.00 -0.02 0.00 0.02 14 6 0.02 -0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 15 1 -0.41 -0.03 -0.12 -0.12 -0.01 -0.02 -0.08 -0.01 -0.01 16 1 -0.24 0.42 -0.06 -0.07 0.12 -0.02 -0.04 0.08 -0.02 31 32 33 AG AU AG Frequencies -- 1730.8837 1734.1735 3022.5793 Red. masses -- 4.4562 4.5038 1.0618 Frc consts -- 7.8660 7.9803 5.7157 IR Inten -- 0.0000 18.1565 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.10 -0.08 0.27 -0.10 0.07 0.00 0.00 0.00 2 1 0.24 0.13 0.07 -0.26 -0.13 -0.07 0.00 0.02 0.00 3 6 0.23 -0.12 0.06 -0.23 0.12 -0.06 0.00 0.00 0.00 4 1 -0.30 -0.18 -0.09 0.30 0.18 0.09 0.00 -0.01 0.00 5 1 0.02 0.32 0.01 -0.02 -0.32 -0.01 0.00 0.00 0.00 6 6 0.04 -0.01 0.01 -0.05 0.00 -0.01 -0.01 -0.01 -0.05 7 1 0.10 0.03 0.00 -0.07 -0.03 -0.01 0.18 -0.19 0.57 8 1 -0.11 -0.02 -0.02 0.13 0.03 0.02 -0.04 0.32 0.00 9 6 -0.04 0.01 -0.01 -0.05 0.00 -0.01 0.01 0.01 0.05 10 1 -0.10 -0.03 0.00 -0.07 -0.03 -0.01 -0.18 0.19 -0.57 11 1 0.11 0.02 0.02 0.13 0.03 0.02 0.04 -0.32 0.00 12 6 0.27 -0.10 0.08 0.27 -0.10 0.07 0.00 0.00 0.00 13 1 -0.24 -0.13 -0.07 -0.26 -0.13 -0.07 0.00 -0.02 0.00 14 6 -0.23 0.12 -0.06 -0.23 0.12 -0.06 0.00 0.00 0.00 15 1 0.30 0.18 0.09 0.30 0.18 0.09 0.00 0.01 0.00 16 1 -0.02 -0.32 -0.01 -0.02 -0.32 -0.01 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3032.1614 3061.2358 3081.2701 Red. masses -- 1.0613 1.0982 1.1025 Frc consts -- 5.7488 6.0637 6.1674 IR Inten -- 53.5507 0.0000 35.6517 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 6 6 -0.01 -0.02 -0.05 -0.01 0.06 -0.02 0.01 -0.06 0.03 7 1 0.17 -0.18 0.54 0.09 -0.08 0.29 -0.10 0.10 -0.34 8 1 -0.05 0.38 0.00 0.07 -0.63 -0.02 -0.07 0.58 0.02 9 6 -0.01 -0.02 -0.05 0.01 -0.06 0.02 0.01 -0.06 0.03 10 1 0.17 -0.18 0.54 -0.09 0.08 -0.29 -0.10 0.10 -0.34 11 1 -0.05 0.38 0.00 -0.07 0.63 0.02 -0.07 0.58 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 37 38 39 AG AU AU Frequencies -- 3136.2103 3137.2824 3155.5158 Red. masses -- 1.0833 1.0833 1.0663 Frc consts -- 6.2779 6.2821 6.2558 IR Inten -- 0.0000 56.2103 14.6445 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 2 1 0.00 0.67 0.01 0.00 0.67 0.01 0.00 -0.17 0.00 3 6 0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 0.01 4 1 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.55 0.00 5 1 -0.14 -0.09 -0.04 -0.14 -0.09 -0.04 -0.34 -0.21 -0.10 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 -0.03 -0.02 0.01 -0.05 0.01 0.00 0.01 8 1 0.00 0.04 0.00 -0.01 0.10 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.03 -0.02 0.01 -0.05 0.01 0.00 0.01 11 1 0.00 -0.04 0.00 -0.01 0.10 0.00 0.00 -0.01 0.00 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 13 1 0.00 -0.67 -0.01 0.00 0.67 0.01 0.00 -0.17 0.00 14 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 0.01 15 1 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.55 0.00 16 1 0.14 0.09 0.04 -0.14 -0.09 -0.04 -0.34 -0.21 -0.10 40 41 42 AG AG AU Frequencies -- 3155.7755 3233.9153 3233.9425 Red. masses -- 1.0666 1.1155 1.1155 Frc consts -- 6.2584 6.8735 6.8738 IR Inten -- 0.0000 0.0000 45.5095 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 2 1 0.00 0.17 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 3 6 -0.04 0.03 -0.01 -0.04 -0.06 -0.01 0.04 0.06 0.01 4 1 0.02 -0.55 0.00 -0.03 0.42 0.00 0.03 -0.43 0.00 5 1 0.33 0.21 0.10 0.47 0.27 0.13 -0.47 -0.27 -0.13 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 -0.17 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 14 6 0.04 -0.03 0.01 0.04 0.06 0.01 0.04 0.06 0.01 15 1 -0.02 0.55 0.00 0.03 -0.42 0.00 0.03 -0.43 0.00 16 1 -0.33 -0.21 -0.10 -0.47 -0.27 -0.13 -0.47 -0.27 -0.13 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 -- 110.897241352.038591373.01914 X 0.99975 -0.02119 -0.00775 Y 0.02085 0.99889 -0.04217 Z 0.00864 0.04200 0.99908 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78103 0.06406 0.06308 Rotational constants (GHZ): 16.27400 1.33483 1.31443 Zero-point vibrational energy 374107.8 (Joules/Mol) 89.41390 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.37 115.30 173.01 315.80 502.00 (Kelvin) 566.58 664.06 900.10 962.86 1132.73 1349.64 1350.50 1352.63 1354.91 1441.54 1486.66 1490.43 1500.16 1536.03 1731.13 1799.40 1853.79 1902.82 1926.56 1932.49 1990.37 2120.11 2123.77 2170.32 2191.48 2490.35 2495.09 4348.81 4362.60 4404.43 4433.25 4512.30 4513.84 4540.08 4540.45 4652.88 4652.92 Zero-point correction= 0.142490 (Hartree/Particle) Thermal correction to Energy= 0.149846 Thermal correction to Enthalpy= 0.150790 Thermal correction to Gibbs Free Energy= 0.110886 Sum of electronic and zero-point Energies= -234.469211 Sum of electronic and thermal Energies= -234.461855 Sum of electronic and thermal Enthalpies= -234.460911 Sum of electronic and thermal Free Energies= -234.500815 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.030 25.471 83.985 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.252 19.509 18.033 Vibration 1 0.599 1.967 4.065 Vibration 2 0.600 1.963 3.888 Vibration 3 0.609 1.932 3.096 Vibration 4 0.647 1.811 1.963 Vibration 5 0.726 1.577 1.171 Vibration 6 0.761 1.483 0.986 Vibration 7 0.819 1.335 0.762 Q Log10(Q) Ln(Q) Total Bot 0.990874D-51 -51.003982 -117.441008 Total V=0 0.344178D+15 14.536783 33.472180 Vib (Bot) 0.208728D-63 -63.680419 -146.629583 Vib (Bot) 1 0.281501D+01 0.449479 1.034964 Vib (Bot) 2 0.256984D+01 0.409907 0.943845 Vib (Bot) 3 0.169937D+01 0.230289 0.530260 Vib (Bot) 4 0.901385D+00 -0.045090 -0.103823 Vib (Bot) 5 0.529166D+00 -0.276408 -0.636452 Vib (Bot) 6 0.454659D+00 -0.342314 -0.788207 Vib (Bot) 7 0.368045D+00 -0.434099 -0.999550 Vib (V=0) 0.725013D+02 1.860346 4.283605 Vib (V=0) 1 0.335907D+01 0.526218 1.211663 Vib (V=0) 2 0.311803D+01 0.493881 1.137202 Vib (V=0) 3 0.227140D+01 0.356294 0.820398 Vib (V=0) 4 0.153077D+01 0.184911 0.425773 Vib (V=0) 5 0.122802D+01 0.089206 0.205405 Vib (V=0) 6 0.117581D+01 0.070336 0.161955 Vib (V=0) 7 0.112085D+01 0.049548 0.114089 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162420D+06 5.210640 11.997941 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035022 -0.000059998 -0.000004840 2 1 -0.000008510 0.000017228 0.000000926 3 6 -0.000029781 0.000040101 -0.000019719 4 1 0.000000302 -0.000014892 0.000011896 5 1 0.000018784 -0.000001865 0.000000131 6 6 -0.000049874 0.000097360 0.000116014 7 1 -0.000016307 -0.000009378 -0.000049657 8 1 -0.000000954 -0.000040150 -0.000010690 9 6 0.000049874 -0.000097360 -0.000116014 10 1 0.000016307 0.000009378 0.000049657 11 1 0.000000954 0.000040150 0.000010690 12 6 -0.000035022 0.000059998 0.000004840 13 1 0.000008510 -0.000017228 -0.000000926 14 6 0.000029781 -0.000040101 0.000019719 15 1 -0.000000302 0.000014892 -0.000011896 16 1 -0.000018784 0.000001865 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116014 RMS 0.000040206 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 --- 0.00053 0.00067 0.00133 0.00350 0.01123 Eigenvalues --- 0.01249 0.01446 0.02849 0.02995 0.03439 Eigenvalues --- 0.04584 0.04835 0.06019 0.06190 0.06667 Eigenvalues --- 0.07619 0.08232 0.08783 0.08858 0.11705 Eigenvalues --- 0.13021 0.14215 0.15228 0.17127 0.17252 Eigenvalues --- 0.20251 0.21387 0.24107 0.30952 0.43216 Eigenvalues --- 0.50995 0.58346 0.58549 0.69720 0.74517 Eigenvalues --- 0.81614 0.82379 0.84144 0.95202 0.96782 Eigenvalues --- 1.48112 1.48133 Angle between quadratic step and forces= 64.24 degrees. ClnCor: largest displacement from symmetrization is 5.80D-12 for atom 16. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 0.000002 0.000001 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.54017 0.00004 0.00000 0.00005 0.00005 3.54022 Y1 0.91109 -0.00006 0.00000 -0.00001 0.00000 0.91110 Z1 -0.24679 0.00000 0.00000 0.00000 0.00000 -0.24679 X2 3.52495 -0.00001 0.00000 -0.00001 -0.00002 3.52493 Y2 2.97416 0.00002 0.00000 0.00005 0.00006 2.97423 Z2 -0.22189 0.00000 0.00000 -0.00001 -0.00001 -0.22190 X3 5.66924 -0.00003 0.00000 0.00003 0.00003 5.66928 Y3 -0.30154 0.00004 0.00000 0.00005 0.00007 -0.30147 Z3 0.34231 -0.00002 0.00000 -0.00002 -0.00003 0.34229 X4 5.77603 0.00000 0.00000 -0.00011 -0.00010 5.77593 Y4 -2.35571 -0.00001 0.00000 0.00000 0.00002 -2.35569 Z4 0.34582 0.00001 0.00000 0.00045 0.00045 0.34627 X5 7.39009 0.00002 0.00000 0.00022 0.00022 7.39030 Y5 0.70567 0.00000 0.00000 -0.00009 -0.00007 0.70560 Z5 0.83464 0.00000 0.00000 -0.00020 -0.00021 0.83443 X6 1.07768 -0.00005 0.00000 -0.00010 -0.00010 1.07758 Y6 -0.33261 0.00010 0.00000 0.00020 0.00021 -0.33240 Z6 -0.93186 0.00012 0.00000 0.00013 0.00013 -0.93173 X7 0.49524 -0.00002 0.00000 -0.00009 -0.00009 0.49515 Y7 0.26209 -0.00001 0.00000 0.00005 0.00005 0.26214 Z7 -2.83585 -0.00005 0.00000 -0.00010 -0.00010 -2.83595 X8 1.32734 0.00000 0.00000 -0.00010 -0.00010 1.32724 Y8 -2.39107 -0.00004 0.00000 0.00007 0.00008 -2.39099 Z8 -1.00123 -0.00001 0.00000 -0.00026 -0.00027 -1.00150 X9 -1.07768 0.00005 0.00000 0.00010 0.00010 -1.07758 Y9 0.33261 -0.00010 0.00000 -0.00020 -0.00021 0.33240 Z9 0.93186 -0.00012 0.00000 -0.00013 -0.00013 0.93173 X10 -0.49524 0.00002 0.00000 0.00009 0.00009 -0.49515 Y10 -0.26209 0.00001 0.00000 -0.00005 -0.00005 -0.26214 Z10 2.83585 0.00005 0.00000 0.00010 0.00010 2.83595 X11 -1.32734 0.00000 0.00000 0.00010 0.00010 -1.32724 Y11 2.39107 0.00004 0.00000 -0.00007 -0.00008 2.39099 Z11 1.00123 0.00001 0.00000 0.00026 0.00027 1.00150 X12 -3.54017 -0.00004 0.00000 -0.00005 -0.00005 -3.54022 Y12 -0.91109 0.00006 0.00000 0.00001 0.00000 -0.91110 Z12 0.24679 0.00000 0.00000 0.00000 0.00000 0.24679 X13 -3.52495 0.00001 0.00000 0.00001 0.00002 -3.52493 Y13 -2.97416 -0.00002 0.00000 -0.00005 -0.00006 -2.97423 Z13 0.22189 0.00000 0.00000 0.00001 0.00001 0.22190 X14 -5.66924 0.00003 0.00000 -0.00003 -0.00003 -5.66928 Y14 0.30154 -0.00004 0.00000 -0.00005 -0.00007 0.30147 Z14 -0.34231 0.00002 0.00000 0.00002 0.00003 -0.34229 X15 -5.77603 0.00000 0.00000 0.00011 0.00010 -5.77593 Y15 2.35571 0.00001 0.00000 0.00000 -0.00002 2.35569 Z15 -0.34582 -0.00001 0.00000 -0.00045 -0.00045 -0.34627 X16 -7.39009 -0.00002 0.00000 -0.00022 -0.00022 -7.39030 Y16 -0.70567 0.00000 0.00000 0.00009 0.00007 -0.70560 Z16 -0.83464 0.00000 0.00000 0.00020 0.00021 -0.83443 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.000448 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-6.035036D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RB3LYP|6-31G(d)|C6H10|AM2912|20-Ja n-2015|0||# freq rb3lyp/6-31g(d) geom=connectivity||Anti2_ci_Freq||0,1 |C,1.8733767,0.48212991,-0.13059468|H,1.86532127,1.57386025,-0.1174209 5|C,3.0000333,-0.1595677,0.18114481|H,3.05654316,-1.24658761,0.1830000 9|H,3.91066536,0.37342193,0.4416723|C,0.5702854,-0.17601137,-0.4931168 |H,0.26206901,0.13869079,-1.50066463|H,0.70239684,-1.26529974,-0.52982 98|C,-0.5702854,0.17601137,0.4931168|H,-0.26206901,-0.13869079,1.50066 463|H,-0.70239684,1.26529974,0.5298298|C,-1.8733767,-0.48212991,0.1305 9468|H,-1.86532127,-1.57386025,0.11742095|C,-3.0000333,0.1595677,-0.18 114481|H,-3.05654316,1.24658761,-0.18300009|H,-3.91066536,-0.37342193, -0.4416723||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.6117013|RMSD=2 .789e-009|RMSF=4.021e-005|ZeroPoint=0.1424901|Thermal=0.1498461|Dipole =0.,0.,0.|DipoleDeriv=0.2019986,-0.0177183,0.1031038,0.1522949,0.14255 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you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 20 08:12:05 2015.