Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4020. 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\dd611\Desktop\3rdyearlab\Y3C physical\week one\1 5 hexadie ne gauche 1\annygauche1st 6-31G frequency.chk Default route: MaxDisk=10GB --------------------------------------- # freq b3lyp/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=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.39816 2.76628 -0.36321 H 0.23586 3.2679 0.58923 H 0.40472 3.39753 -1.24798 C 0.58506 1.44761 -0.43685 H 0.74983 0.99425 -1.41512 C 0.58506 0.51025 0.74062 H 1.52915 -0.05294 0.7616 H 0.53884 1.09364 1.66892 C -0.58506 -0.51025 0.74062 H -0.53884 -1.09364 1.66892 H -1.52915 0.05294 0.7616 C -0.58506 -1.44761 -0.43685 H -0.74983 -0.99425 -1.41512 C -0.39816 -2.76628 -0.36321 H -0.40472 -3.39753 -1.24798 H -0.23586 -3.2679 0.58923 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 0.398163 2.766276 -0.363214 2 1 0 0.235855 3.267900 0.589227 3 1 0 0.404717 3.397532 -1.247979 4 6 0 0.585064 1.447612 -0.436850 5 1 0 0.749833 0.994249 -1.415121 6 6 0 0.585064 0.510250 0.740624 7 1 0 1.529146 -0.052941 0.761597 8 1 0 0.538841 1.093642 1.668919 9 6 0 -0.585064 -0.510250 0.740624 10 1 0 -0.538841 -1.093642 1.668919 11 1 0 -1.529146 0.052941 0.761597 12 6 0 -0.585064 -1.447612 -0.436850 13 1 0 -0.749833 -0.994249 -1.415121 14 6 0 -0.398163 -2.766276 -0.363214 15 1 0 -0.404717 -3.397532 -1.247979 16 1 0 -0.235855 -3.267900 0.589227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088630 0.000000 3 H 1.086893 1.849499 0.000000 4 C 1.333877 2.118544 2.119586 0.000000 5 H 2.090517 3.074260 2.433683 1.090734 0.000000 6 C 2.518540 2.783793 3.510479 1.505022 2.215545 7 H 3.239183 3.567954 4.148313 2.139912 2.538117 8 H 2.635727 2.446412 3.719434 2.135812 3.092846 9 C 3.594554 3.869270 4.494994 2.566879 2.948339 10 H 4.461671 4.559489 5.437761 3.486459 3.940974 11 H 3.513105 3.671635 4.354826 2.802011 3.289059 12 C 4.327703 4.895181 5.011289 3.122743 2.949856 13 H 4.070129 4.811954 4.544080 2.949856 2.490607 14 C 5.589568 6.141694 6.278531 4.327703 4.070129 15 H 6.278531 6.943604 6.843104 5.011289 4.544080 16 H 6.141694 6.552800 6.943604 4.895181 4.811954 6 7 8 9 10 6 C 0.000000 7 H 1.099507 0.000000 8 H 1.097367 1.765953 0.000000 9 C 1.552617 2.163205 2.167340 0.000000 10 H 2.167340 2.486536 2.438362 1.097367 0.000000 11 H 2.163205 3.060124 2.486536 1.099507 1.765953 12 C 2.566879 2.802011 3.486459 1.505022 2.135812 13 H 2.948339 3.289059 3.940974 2.215545 3.092846 14 C 3.594554 3.513105 4.461671 2.518540 2.635727 15 H 4.494994 4.354826 5.437761 3.510479 3.719434 16 H 3.869270 3.671635 4.559489 2.783793 2.446412 11 12 13 14 15 11 H 0.000000 12 C 2.139912 0.000000 13 H 2.538117 1.090734 0.000000 14 C 3.239183 1.333877 2.090517 0.000000 15 H 4.148313 2.119586 2.433683 1.086893 0.000000 16 H 3.567954 2.118544 3.074260 1.088630 1.849499 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.398163 2.766276 -0.363214 2 1 0 0.235855 3.267900 0.589227 3 1 0 0.404717 3.397532 -1.247979 4 6 0 0.585064 1.447612 -0.436850 5 1 0 0.749833 0.994249 -1.415121 6 6 0 0.585064 0.510250 0.740624 7 1 0 1.529146 -0.052941 0.761597 8 1 0 0.538841 1.093642 1.668919 9 6 0 -0.585064 -0.510250 0.740624 10 1 0 -0.538841 -1.093642 1.668919 11 1 0 -1.529146 0.052941 0.761597 12 6 0 -0.585064 -1.447612 -0.436850 13 1 0 -0.749833 -0.994249 -1.415121 14 6 0 -0.398163 -2.766276 -0.363214 15 1 0 -0.404717 -3.397532 -1.247979 16 1 0 -0.235855 -3.267900 0.589227 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2565652 1.5967337 1.4936063 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4228028453 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= 3.14D-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 (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. 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) = -234.610481958 A.U. after 13 cycles NFock= 13 Conv=0.47D-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= 8.63D+01 6.20D+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= 1.23D+01 7.38D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 4.53D-01 1.07D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 4.88D-03 1.01D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 1.09D-05 4.09D-04. 21 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.51D-08 1.64D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.76D-11 5.21D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.72D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 162 with 27 vectors. Isotropic polarizability for W= 0.000000 63.09 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) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18744 -10.18726 -10.18651 -10.18650 -10.17640 Alpha occ. eigenvalues -- -10.17640 -0.80857 -0.76618 -0.70949 -0.63069 Alpha occ. eigenvalues -- -0.56683 -0.53423 -0.47433 -0.45991 -0.43865 Alpha occ. eigenvalues -- -0.39838 -0.39747 -0.38280 -0.36083 -0.33409 Alpha occ. eigenvalues -- -0.32355 -0.26026 -0.24584 Alpha virt. eigenvalues -- 0.01863 0.02482 0.11126 0.11709 0.13409 Alpha virt. eigenvalues -- 0.14361 0.15251 0.16375 0.17402 0.19213 Alpha virt. eigenvalues -- 0.19485 0.20636 0.24945 0.28730 0.31698 Alpha virt. eigenvalues -- 0.36276 0.38317 0.47998 0.51560 0.52765 Alpha virt. eigenvalues -- 0.54108 0.56520 0.57679 0.60101 0.62502 Alpha virt. eigenvalues -- 0.64591 0.64777 0.66563 0.69309 0.69333 Alpha virt. eigenvalues -- 0.76275 0.76423 0.79309 0.84259 0.84923 Alpha virt. eigenvalues -- 0.85622 0.88027 0.90179 0.92107 0.92516 Alpha virt. eigenvalues -- 0.93951 0.95598 0.96144 0.98620 1.10413 Alpha virt. eigenvalues -- 1.12437 1.18825 1.23925 1.29492 1.35697 Alpha virt. eigenvalues -- 1.43641 1.46400 1.51498 1.56688 1.62283 Alpha virt. eigenvalues -- 1.69372 1.74724 1.81450 1.81523 1.88484 Alpha virt. eigenvalues -- 1.88987 1.93399 1.99532 1.99909 2.06102 Alpha virt. eigenvalues -- 2.08738 2.14725 2.20526 2.24025 2.24246 Alpha virt. eigenvalues -- 2.34416 2.37909 2.42528 2.44366 2.52539 Alpha virt. eigenvalues -- 2.55414 2.64115 2.76451 2.79754 2.86115 Alpha virt. eigenvalues -- 2.89792 4.09629 4.12993 4.18188 4.33194 Alpha virt. eigenvalues -- 4.42802 4.50001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.006703 0.368324 0.365921 0.686555 -0.047451 -0.035377 2 H 0.368324 0.574935 -0.043826 -0.035353 0.006062 -0.012045 3 H 0.365921 -0.043826 0.568784 -0.025725 -0.008075 0.005008 4 C 0.686555 -0.035353 -0.025725 4.771497 0.367331 0.399850 5 H -0.047451 0.006062 -0.008075 0.367331 0.604012 -0.056043 6 C -0.035377 -0.012045 0.005008 0.399850 -0.056043 5.051972 7 H 0.001417 0.000154 -0.000214 -0.034364 -0.002014 0.361994 8 H -0.007012 0.007160 0.000071 -0.039688 0.005388 0.361653 9 C -0.001622 0.000143 -0.000114 -0.047006 -0.003105 0.350560 10 H -0.000017 -0.000023 0.000003 0.004830 -0.000079 -0.030622 11 H 0.002004 0.000089 -0.000052 -0.001988 0.000080 -0.043494 12 C 0.000036 0.000022 0.000004 -0.004701 0.004264 -0.047006 13 H 0.000222 0.000000 0.000002 0.004264 0.001550 -0.003105 14 C -0.000004 0.000000 0.000000 0.000036 0.000222 -0.001622 15 H 0.000000 0.000000 0.000000 0.000004 0.000002 -0.000114 16 H 0.000000 0.000000 0.000000 0.000022 0.000000 0.000143 7 8 9 10 11 12 1 C 0.001417 -0.007012 -0.001622 -0.000017 0.002004 0.000036 2 H 0.000154 0.007160 0.000143 -0.000023 0.000089 0.000022 3 H -0.000214 0.000071 -0.000114 0.000003 -0.000052 0.000004 4 C -0.034364 -0.039688 -0.047006 0.004830 -0.001988 -0.004701 5 H -0.002014 0.005388 -0.003105 -0.000079 0.000080 0.004264 6 C 0.361994 0.361653 0.350560 -0.030622 -0.043494 -0.047006 7 H 0.598553 -0.033782 -0.043494 -0.002879 0.006276 -0.001988 8 H -0.033782 0.599952 -0.030622 -0.003326 -0.002879 0.004830 9 C -0.043494 -0.030622 5.051972 0.361653 0.361994 0.399850 10 H -0.002879 -0.003326 0.361653 0.599952 -0.033782 -0.039688 11 H 0.006276 -0.002879 0.361994 -0.033782 0.598553 -0.034364 12 C -0.001988 0.004830 0.399850 -0.039688 -0.034364 4.771497 13 H 0.000080 -0.000079 -0.056043 0.005388 -0.002014 0.367331 14 C 0.002004 -0.000017 -0.035377 -0.007012 0.001417 0.686555 15 H -0.000052 0.000003 0.005008 0.000071 -0.000214 -0.025725 16 H 0.000089 -0.000023 -0.012045 0.007160 0.000154 -0.035353 13 14 15 16 1 C 0.000222 -0.000004 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000002 0.000000 0.000000 0.000000 4 C 0.004264 0.000036 0.000004 0.000022 5 H 0.001550 0.000222 0.000002 0.000000 6 C -0.003105 -0.001622 -0.000114 0.000143 7 H 0.000080 0.002004 -0.000052 0.000089 8 H -0.000079 -0.000017 0.000003 -0.000023 9 C -0.056043 -0.035377 0.005008 -0.012045 10 H 0.005388 -0.007012 0.000071 0.007160 11 H -0.002014 0.001417 -0.000214 0.000154 12 C 0.367331 0.686555 -0.025725 -0.035353 13 H 0.604012 -0.047451 -0.008075 0.006062 14 C -0.047451 5.006703 0.365921 0.368324 15 H -0.008075 0.365921 0.568784 -0.043826 16 H 0.006062 0.368324 -0.043826 0.574935 Mulliken charges: 1 1 C -0.339700 2 H 0.134358 3 H 0.138211 4 C -0.045564 5 H 0.127856 6 C -0.301750 7 H 0.148219 8 H 0.138370 9 C -0.301750 10 H 0.138370 11 H 0.148219 12 C -0.045564 13 H 0.127856 14 C -0.339700 15 H 0.138211 16 H 0.134358 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067131 4 C 0.082293 6 C -0.015162 9 C -0.015162 12 C 0.082293 14 C -0.067131 APT charges: 1 1 C -0.092312 2 H 0.015904 3 H 0.015803 4 C 0.044942 5 H -0.001193 6 C 0.119970 7 H -0.044354 8 H -0.058760 9 C 0.119970 10 H -0.058760 11 H -0.044354 12 C 0.044942 13 H -0.001193 14 C -0.092312 15 H 0.015803 16 H 0.015904 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060605 4 C 0.043749 6 C 0.016856 9 C 0.016856 12 C 0.043749 14 C -0.060605 Electronic spatial extent (au): = 838.0596 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1383 Tot= 0.1383 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7305 YY= -37.7211 ZZ= -35.9785 XY= -1.0029 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5871 YY= 0.4222 ZZ= 2.1649 XY= -1.0029 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.5824 XYY= 0.0000 XXY= 0.0000 XXZ= 0.8882 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1811 XYZ= -0.9563 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -127.5985 YYYY= -835.4042 ZZZZ= -151.3593 XXXY= -95.6730 XXXZ= 0.0000 YYYX= -90.5305 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -186.9444 XXZZ= -47.8842 YYZZ= -156.7366 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -25.7432 N-N= 2.144228028453D+02 E-N=-9.708154988937D+02 KE= 2.322208077818D+02 Symmetry A KE= 1.171944868123D+02 Symmetry B KE= 1.150263209695D+02 Exact polarizability: 36.962 -1.387 95.337 0.000 0.000 56.970 Approx polarizability: 51.837 -8.741 130.090 0.000 0.000 77.750 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 --- -27.9879 -11.1731 -5.9849 -0.0006 -0.0006 0.0006 Low frequencies --- 69.8425 76.3063 140.5166 Diagonal vibrational polarizability: 4.2020152 2.2093130 0.7225662 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 B A Frequencies -- 69.8250 76.2747 140.5059 Red. masses -- 2.7352 2.3885 2.4009 Frc consts -- 0.0079 0.0082 0.0279 IR Inten -- 0.0177 0.1108 0.1087 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.13 0.14 0.19 0.03 0.01 0.10 0.04 -0.10 2 1 0.28 0.05 0.22 0.47 0.06 0.04 0.28 0.17 -0.14 3 1 0.01 0.23 0.21 0.19 0.03 0.01 0.12 -0.05 -0.17 4 6 -0.09 0.12 -0.03 -0.12 -0.01 -0.03 -0.13 0.01 0.01 5 1 -0.28 0.20 -0.10 -0.39 -0.05 -0.06 -0.29 -0.10 0.04 6 6 0.00 0.00 -0.12 -0.09 -0.02 -0.03 -0.09 0.10 0.09 7 1 0.00 0.00 -0.23 -0.10 -0.03 -0.08 0.01 0.25 0.18 8 1 0.06 -0.08 -0.07 -0.02 -0.02 -0.03 -0.22 0.16 0.04 9 6 0.00 0.00 -0.12 -0.09 -0.02 0.03 0.09 -0.10 0.09 10 1 -0.06 0.08 -0.07 -0.02 -0.02 0.03 0.22 -0.16 0.04 11 1 0.00 0.00 -0.23 -0.10 -0.03 0.08 -0.01 -0.25 0.18 12 6 0.09 -0.12 -0.03 -0.12 -0.01 0.03 0.13 -0.01 0.01 13 1 0.28 -0.20 -0.10 -0.39 -0.05 0.06 0.29 0.10 0.04 14 6 -0.07 -0.13 0.14 0.19 0.03 -0.01 -0.10 -0.04 -0.10 15 1 -0.01 -0.23 0.21 0.19 0.03 -0.01 -0.12 0.05 -0.17 16 1 -0.28 -0.05 0.22 0.47 0.06 -0.04 -0.28 -0.17 -0.14 4 5 6 A B A Frequencies -- 251.2677 359.3621 407.3324 Red. masses -- 1.9092 2.0218 2.0096 Frc consts -- 0.0710 0.1538 0.1965 IR Inten -- 0.0035 3.3930 0.1452 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.10 -0.01 -0.02 0.01 -0.06 -0.01 0.10 -0.09 2 1 -0.29 0.06 -0.04 0.23 0.23 -0.13 0.02 0.33 -0.21 3 1 0.24 0.12 0.01 -0.23 -0.20 -0.20 -0.06 -0.11 -0.24 4 6 0.11 0.10 0.01 -0.04 0.00 0.14 0.02 0.08 0.10 5 1 0.42 0.14 0.04 -0.31 -0.13 0.15 -0.04 0.05 0.11 6 6 -0.05 0.07 -0.01 0.08 0.00 0.12 0.08 -0.05 0.02 7 1 0.00 0.17 0.13 0.11 0.05 0.13 0.00 -0.18 -0.22 8 1 -0.23 0.08 -0.02 -0.03 -0.08 0.17 0.28 -0.20 0.13 9 6 0.05 -0.07 -0.01 0.08 0.00 -0.12 -0.08 0.05 0.02 10 1 0.23 -0.08 -0.02 -0.03 -0.08 -0.17 -0.28 0.20 0.13 11 1 0.00 -0.17 0.13 0.11 0.05 -0.13 0.00 0.18 -0.22 12 6 -0.11 -0.10 0.01 -0.04 0.00 -0.14 -0.02 -0.08 0.10 13 1 -0.42 -0.14 0.04 -0.31 -0.13 -0.15 0.04 -0.05 0.11 14 6 -0.02 -0.10 -0.01 -0.02 0.01 0.06 0.01 -0.10 -0.09 15 1 -0.24 -0.12 0.01 -0.23 -0.20 0.20 0.06 0.11 -0.24 16 1 0.29 -0.06 -0.04 0.23 0.23 0.13 -0.02 -0.33 -0.21 7 8 9 B A B Frequencies -- 447.5735 630.8037 708.1368 Red. masses -- 1.6298 1.4208 1.6912 Frc consts -- 0.1924 0.3331 0.4997 IR Inten -- 1.1710 0.0034 19.1485 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.06 0.02 -0.02 0.00 0.02 -0.02 0.01 2 1 -0.19 0.20 -0.17 -0.31 -0.03 -0.05 -0.28 -0.05 -0.02 3 1 0.23 -0.05 -0.15 0.49 0.01 0.03 0.49 0.02 0.05 4 6 -0.01 0.05 0.06 -0.12 -0.03 0.02 -0.14 -0.04 0.01 5 1 0.18 0.09 0.07 0.21 0.00 0.06 0.17 -0.03 0.07 6 6 -0.03 -0.10 -0.04 -0.03 -0.03 -0.01 0.08 0.04 0.03 7 1 -0.06 -0.18 -0.31 -0.02 -0.03 -0.24 0.21 0.26 0.01 8 1 0.20 -0.26 0.07 0.16 -0.09 0.04 -0.05 0.05 0.01 9 6 -0.03 -0.10 0.04 0.03 0.03 -0.01 0.08 0.04 -0.03 10 1 0.20 -0.26 -0.07 -0.16 0.09 0.04 -0.05 0.05 -0.01 11 1 -0.06 -0.18 0.31 0.02 0.03 -0.24 0.21 0.26 -0.01 12 6 -0.01 0.05 -0.06 0.12 0.03 0.02 -0.14 -0.04 -0.01 13 1 0.18 0.09 -0.07 -0.21 0.00 0.06 0.17 -0.03 -0.07 14 6 0.01 0.07 0.06 -0.02 0.02 0.00 0.02 -0.02 -0.01 15 1 0.23 -0.05 0.15 -0.49 -0.01 0.03 0.49 0.02 -0.05 16 1 -0.19 0.20 0.17 0.31 0.03 -0.05 -0.28 -0.05 0.02 10 11 12 B A A Frequencies -- 816.8070 845.6259 940.8483 Red. masses -- 1.6642 2.1370 1.3453 Frc consts -- 0.6542 0.9003 0.7016 IR Inten -- 8.7191 0.1548 0.7426 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.01 0.00 -0.05 0.05 0.12 0.01 0.01 2 1 -0.03 -0.12 0.03 0.04 0.26 -0.11 -0.47 -0.07 -0.05 3 1 0.02 -0.05 0.03 -0.01 -0.36 -0.17 -0.49 -0.07 -0.05 4 6 0.01 -0.03 0.05 0.01 -0.03 0.11 -0.04 -0.01 0.00 5 1 0.00 -0.19 0.12 -0.05 0.07 0.06 0.02 0.00 0.01 6 6 -0.03 0.14 0.02 -0.10 -0.06 -0.14 -0.01 0.00 0.00 7 1 -0.20 -0.16 -0.37 -0.06 0.02 0.06 0.00 0.01 -0.03 8 1 0.43 0.00 0.12 -0.39 -0.14 -0.11 0.02 0.00 0.00 9 6 -0.03 0.14 -0.02 0.10 0.06 -0.14 0.01 0.00 0.00 10 1 0.43 0.00 -0.12 0.39 0.14 -0.11 -0.02 0.00 0.00 11 1 -0.20 -0.16 0.37 0.06 -0.02 0.06 0.00 -0.01 -0.03 12 6 0.01 -0.03 -0.05 -0.01 0.03 0.11 0.04 0.01 0.00 13 1 0.00 -0.19 -0.12 0.05 -0.07 0.06 -0.02 0.00 0.01 14 6 0.01 -0.07 -0.01 0.00 0.05 0.05 -0.12 -0.01 0.01 15 1 0.02 -0.05 -0.03 0.01 0.36 -0.17 0.49 0.07 -0.05 16 1 -0.03 -0.12 -0.03 -0.04 -0.26 -0.11 0.47 0.07 -0.05 13 14 15 B B A Frequencies -- 941.3296 948.5273 1001.4760 Red. masses -- 1.3555 1.5019 1.4464 Frc consts -- 0.7076 0.7961 0.8547 IR Inten -- 69.1829 2.7271 0.0099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 -0.02 -0.02 -0.05 0.07 0.00 0.02 0.03 2 1 0.48 0.01 0.07 0.09 0.34 -0.12 -0.20 0.20 -0.10 3 1 0.47 0.14 0.08 0.12 -0.40 -0.18 0.18 -0.11 -0.07 4 6 0.04 0.01 -0.01 0.02 -0.02 0.05 -0.03 0.00 -0.05 5 1 -0.02 -0.03 0.00 0.00 0.19 -0.04 -0.13 0.23 -0.17 6 6 0.00 -0.01 0.02 -0.01 0.03 -0.10 0.10 -0.07 0.02 7 1 -0.01 -0.03 0.00 0.01 0.07 0.02 0.08 -0.07 0.39 8 1 0.01 -0.04 0.04 -0.02 0.21 -0.21 -0.09 0.21 -0.16 9 6 0.00 -0.01 -0.02 -0.01 0.03 0.10 -0.10 0.07 0.02 10 1 0.01 -0.04 -0.04 -0.02 0.21 0.21 0.09 -0.21 -0.16 11 1 -0.01 -0.03 0.00 0.01 0.07 -0.02 -0.08 0.07 0.39 12 6 0.04 0.01 0.01 0.02 -0.02 -0.05 0.03 0.00 -0.05 13 1 -0.02 -0.03 0.00 0.00 0.19 0.04 0.13 -0.23 -0.17 14 6 -0.12 -0.01 0.02 -0.02 -0.05 -0.07 0.00 -0.02 0.03 15 1 0.47 0.14 -0.08 0.12 -0.40 0.18 -0.18 0.11 -0.07 16 1 0.48 0.01 -0.07 0.09 0.34 0.12 0.20 -0.20 -0.10 16 17 18 A B A Frequencies -- 1023.0597 1036.9703 1050.5371 Red. masses -- 2.1053 1.0855 1.1653 Frc consts -- 1.2982 0.6877 0.7577 IR Inten -- 0.2746 23.2867 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.07 -0.01 0.00 0.00 0.01 0.01 0.00 2 1 0.02 0.19 -0.07 -0.34 -0.01 -0.05 0.31 0.08 0.02 3 1 0.04 -0.33 -0.12 0.24 0.01 0.01 -0.21 -0.03 -0.03 4 6 0.01 -0.02 0.02 0.06 0.01 0.00 -0.07 -0.01 -0.02 5 1 0.07 0.06 0.00 -0.55 -0.05 -0.08 0.57 0.11 0.03 6 6 0.10 0.17 -0.05 0.00 -0.01 0.00 0.02 -0.03 0.01 7 1 0.15 0.24 -0.22 -0.02 -0.05 0.06 0.02 -0.02 0.06 8 1 0.25 0.27 -0.10 0.03 0.03 -0.02 -0.06 0.01 -0.02 9 6 -0.10 -0.17 -0.05 0.00 -0.01 0.00 -0.02 0.03 0.01 10 1 -0.25 -0.27 -0.10 0.03 0.03 0.02 0.06 -0.01 -0.02 11 1 -0.15 -0.24 -0.22 -0.02 -0.05 -0.06 -0.02 0.02 0.06 12 6 -0.01 0.02 0.02 0.06 0.01 0.00 0.07 0.01 -0.02 13 1 -0.07 -0.06 0.00 -0.55 -0.05 0.08 -0.57 -0.11 0.03 14 6 0.00 0.06 0.07 -0.01 0.00 0.00 -0.01 -0.01 0.00 15 1 -0.04 0.33 -0.12 0.24 0.01 -0.01 0.21 0.03 -0.03 16 1 -0.02 -0.19 -0.07 -0.34 -0.01 0.05 -0.31 -0.08 0.02 19 20 21 A B B Frequencies -- 1134.5078 1144.9408 1242.0127 Red. masses -- 2.0227 1.5482 1.3712 Frc consts -- 1.5339 1.1958 1.2462 IR Inten -- 0.9931 7.3723 0.6114 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.06 0.00 -0.01 -0.04 0.00 0.03 -0.05 2 1 -0.04 -0.26 0.08 0.03 -0.20 0.07 0.00 -0.12 0.04 3 1 0.05 0.23 0.11 -0.07 0.13 0.06 0.00 0.19 0.08 4 6 -0.05 0.00 0.10 0.04 0.01 0.09 -0.03 -0.01 0.09 5 1 0.00 -0.24 0.22 -0.09 -0.23 0.18 0.04 -0.05 0.12 6 6 0.15 0.01 -0.09 -0.04 -0.01 -0.10 0.03 -0.02 -0.06 7 1 0.22 0.14 0.16 0.22 0.42 -0.22 -0.15 -0.32 0.29 8 1 -0.32 -0.09 -0.04 -0.18 -0.05 -0.08 0.10 0.34 -0.27 9 6 -0.15 -0.01 -0.09 -0.04 -0.01 0.10 0.03 -0.02 0.06 10 1 0.32 0.09 -0.04 -0.18 -0.05 0.08 0.10 0.34 0.27 11 1 -0.22 -0.14 0.16 0.22 0.42 0.22 -0.15 -0.32 -0.29 12 6 0.05 0.00 0.10 0.04 0.01 -0.09 -0.03 -0.01 -0.09 13 1 0.00 0.24 0.22 -0.09 -0.23 -0.18 0.04 -0.05 -0.12 14 6 -0.01 -0.01 -0.06 0.00 -0.01 0.04 0.00 0.03 0.05 15 1 -0.05 -0.23 0.11 -0.07 0.13 -0.06 0.00 0.19 -0.08 16 1 0.04 0.26 0.08 0.03 -0.20 -0.07 0.00 -0.12 -0.04 22 23 24 A B A Frequencies -- 1290.7512 1329.6482 1338.8055 Red. masses -- 1.2941 1.2508 1.1948 Frc consts -- 1.2703 1.3029 1.2618 IR Inten -- 0.5189 2.0001 0.0068 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.04 -0.01 0.05 0.06 0.01 -0.05 -0.04 2 1 0.03 -0.09 0.03 -0.03 0.27 -0.06 0.04 -0.24 0.06 3 1 -0.05 0.15 0.06 0.01 -0.01 0.00 -0.01 -0.03 -0.02 4 6 0.00 -0.01 0.08 0.00 -0.02 -0.05 0.00 0.03 0.04 5 1 0.01 0.04 0.06 0.07 -0.58 0.21 -0.04 0.49 -0.19 6 6 -0.05 -0.04 -0.03 0.02 0.01 -0.04 0.00 -0.03 0.03 7 1 -0.04 -0.03 0.01 -0.04 -0.09 0.07 0.20 0.29 -0.11 8 1 0.25 0.50 -0.35 -0.09 -0.07 0.00 -0.01 -0.08 0.06 9 6 0.05 0.04 -0.03 0.02 0.01 0.04 0.00 0.03 0.03 10 1 -0.25 -0.50 -0.35 -0.09 -0.07 0.00 0.01 0.08 0.06 11 1 0.04 0.03 0.01 -0.04 -0.09 -0.07 -0.20 -0.29 -0.11 12 6 0.00 0.01 0.08 0.00 -0.02 0.05 0.00 -0.03 0.04 13 1 -0.01 -0.04 0.06 0.07 -0.58 -0.21 0.04 -0.49 -0.19 14 6 0.00 -0.01 -0.04 -0.01 0.05 -0.06 -0.01 0.05 -0.04 15 1 0.05 -0.15 0.06 0.01 -0.01 0.00 0.01 0.03 -0.02 16 1 -0.03 0.09 0.03 -0.03 0.27 0.06 -0.04 0.24 0.06 25 26 27 A B A Frequencies -- 1360.8842 1377.0127 1472.4025 Red. masses -- 1.3086 1.3673 1.1751 Frc consts -- 1.4279 1.5276 1.5010 IR Inten -- 1.1839 11.6402 0.5381 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.03 -0.01 0.03 0.01 0.00 0.02 0.01 2 1 0.00 -0.19 0.05 0.00 0.21 -0.07 0.03 -0.36 0.21 3 1 0.03 -0.02 -0.02 -0.05 0.13 0.08 0.08 -0.39 -0.26 4 6 -0.02 0.01 0.04 0.02 -0.04 -0.02 -0.01 0.07 -0.02 5 1 -0.01 0.29 -0.08 0.02 -0.07 -0.01 0.02 -0.18 0.10 6 6 0.02 0.09 -0.02 -0.05 -0.07 0.08 -0.01 -0.02 -0.01 7 1 -0.33 -0.47 0.15 0.15 0.25 -0.13 0.02 0.02 0.17 8 1 -0.04 -0.03 0.05 0.35 0.39 -0.18 0.14 0.01 -0.01 9 6 -0.02 -0.09 -0.02 -0.05 -0.07 -0.08 0.01 0.02 -0.01 10 1 0.04 0.03 0.05 0.35 0.39 0.18 -0.14 -0.01 -0.01 11 1 0.33 0.47 0.15 0.15 0.25 0.13 -0.02 -0.02 0.17 12 6 0.02 -0.01 0.04 0.02 -0.04 0.02 0.01 -0.07 -0.02 13 1 0.01 -0.29 -0.08 0.02 -0.07 0.01 -0.02 0.18 0.10 14 6 -0.01 0.03 -0.03 -0.01 0.03 -0.01 0.00 -0.02 0.01 15 1 -0.03 0.02 -0.02 -0.05 0.13 -0.08 -0.08 0.39 -0.26 16 1 0.00 0.19 0.05 0.00 0.21 0.07 -0.03 0.36 0.21 28 29 30 B B A Frequencies -- 1479.3641 1512.1897 1515.4947 Red. masses -- 1.1830 1.1165 1.1160 Frc consts -- 1.5254 1.5043 1.5101 IR Inten -- 3.1359 9.1278 3.4388 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 2 1 -0.03 0.35 -0.20 0.00 -0.10 0.06 0.00 0.10 -0.06 3 1 -0.07 0.37 0.26 0.03 -0.11 -0.08 -0.03 0.11 0.08 4 6 0.01 -0.07 0.02 0.00 0.02 -0.01 -0.01 -0.02 0.01 5 1 -0.02 0.16 -0.09 -0.01 -0.05 0.02 0.02 0.04 -0.01 6 6 0.02 0.03 -0.01 0.03 -0.02 0.05 -0.03 0.02 -0.05 7 1 -0.05 -0.08 -0.15 -0.07 -0.19 -0.43 0.05 0.15 0.45 8 1 -0.22 -0.07 0.03 -0.38 0.26 -0.16 0.42 -0.21 0.12 9 6 0.02 0.03 0.01 0.03 -0.02 -0.05 0.03 -0.02 -0.05 10 1 -0.22 -0.07 -0.03 -0.38 0.26 0.16 -0.42 0.21 0.12 11 1 -0.05 -0.08 0.15 -0.07 -0.19 0.43 -0.05 -0.15 0.45 12 6 0.01 -0.07 -0.02 0.00 0.02 0.01 0.01 0.02 0.01 13 1 -0.02 0.16 0.09 -0.01 -0.05 -0.02 -0.02 -0.04 -0.01 14 6 0.01 -0.03 0.01 0.00 0.01 0.00 0.00 0.01 0.00 15 1 -0.07 0.37 -0.26 0.03 -0.11 0.08 0.03 -0.11 0.08 16 1 -0.03 0.35 0.20 0.00 -0.10 -0.06 0.00 -0.10 -0.06 31 32 33 A B A Frequencies -- 1731.0892 1732.4155 3026.3653 Red. masses -- 4.3983 4.4484 1.0652 Frc consts -- 7.7655 7.8661 5.7481 IR Inten -- 0.5727 12.5593 14.9095 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.26 0.01 0.04 -0.26 -0.01 0.00 0.00 0.00 2 1 0.00 -0.21 0.29 0.00 0.21 -0.29 0.00 0.00 -0.01 3 1 0.04 -0.12 -0.30 -0.04 0.12 0.30 0.00 0.00 0.00 4 6 0.04 -0.29 0.03 -0.04 0.29 -0.03 0.00 0.00 0.00 5 1 0.00 0.18 -0.23 0.00 -0.18 0.23 0.00 0.01 0.01 6 6 -0.01 0.04 -0.02 0.00 -0.05 0.01 -0.04 0.02 -0.02 7 1 0.03 0.08 -0.06 0.00 -0.05 0.07 0.56 -0.34 0.01 8 1 0.01 -0.10 0.06 0.03 0.11 -0.08 -0.02 0.14 0.21 9 6 0.01 -0.04 -0.02 0.00 -0.05 -0.01 0.04 -0.02 -0.02 10 1 -0.01 0.10 0.06 0.03 0.11 0.08 0.02 -0.14 0.21 11 1 -0.03 -0.08 -0.06 0.00 -0.05 -0.07 -0.56 0.34 0.01 12 6 -0.04 0.29 0.03 -0.04 0.29 0.03 0.00 0.00 0.00 13 1 0.00 -0.18 -0.23 0.00 -0.18 -0.23 0.00 -0.01 0.01 14 6 0.04 -0.26 0.01 0.04 -0.26 0.01 0.00 0.00 0.00 15 1 -0.04 0.12 -0.30 -0.04 0.12 -0.30 0.00 0.00 0.00 16 1 0.00 0.21 0.29 0.00 0.21 0.29 0.00 0.00 -0.01 34 35 36 B A B Frequencies -- 3029.7115 3074.6129 3078.1527 Red. masses -- 1.0594 1.0964 1.1044 Frc consts -- 5.7292 6.1066 6.1653 IR Inten -- 32.8266 29.1028 31.6623 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 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 3 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 5 1 0.00 0.00 -0.01 0.01 -0.03 -0.06 -0.01 0.04 0.07 6 6 -0.04 0.00 -0.03 0.02 -0.04 -0.05 -0.03 0.04 0.04 7 1 0.47 -0.29 0.00 -0.21 0.12 -0.01 0.37 -0.22 0.01 8 1 -0.03 0.24 0.37 -0.03 0.35 0.56 0.02 -0.29 -0.46 9 6 -0.04 0.00 0.03 -0.02 0.04 -0.05 -0.03 0.04 -0.04 10 1 -0.03 0.24 -0.37 0.03 -0.35 0.56 0.02 -0.29 0.46 11 1 0.47 -0.29 0.00 0.21 -0.12 -0.01 0.37 -0.22 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 13 1 0.00 0.00 0.01 -0.01 0.03 -0.06 -0.01 0.04 -0.07 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 16 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 37 38 39 B A B Frequencies -- 3142.0880 3149.4268 3155.3140 Red. masses -- 1.0788 1.0670 1.0706 Frc consts -- 6.2753 6.2354 6.2803 IR Inten -- 20.9811 21.7617 9.6782 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.01 -0.04 -0.01 2 1 -0.02 0.07 0.15 0.05 -0.16 -0.31 -0.08 0.24 0.47 3 1 0.00 0.13 -0.19 0.00 -0.20 0.30 0.00 0.21 -0.31 4 6 0.01 -0.02 -0.05 -0.01 0.02 0.04 0.00 0.02 0.02 5 1 -0.10 0.27 0.57 0.07 -0.20 -0.44 0.04 -0.11 -0.23 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.02 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 8 1 0.00 0.04 0.06 0.00 -0.03 -0.04 0.00 -0.01 -0.01 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.04 -0.06 0.00 0.03 -0.04 0.00 -0.01 0.01 11 1 -0.03 0.02 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 12 6 0.01 -0.02 0.05 0.01 -0.02 0.04 0.00 0.02 -0.02 13 1 -0.10 0.27 -0.57 -0.07 0.20 -0.44 0.04 -0.11 0.23 14 6 0.00 -0.02 0.00 0.00 -0.03 0.00 0.01 -0.04 0.01 15 1 0.00 0.13 0.19 0.00 0.20 0.30 0.00 0.21 0.31 16 1 -0.02 0.07 -0.15 -0.05 0.16 -0.31 -0.08 0.24 -0.47 40 41 42 A B A Frequencies -- 3157.4921 3232.8592 3233.1893 Red. masses -- 1.0826 1.1155 1.1153 Frc consts -- 6.3590 6.8692 6.8694 IR Inten -- 7.7579 1.5971 42.9240 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.01 0.01 0.01 -0.07 -0.01 -0.01 0.07 2 1 0.07 -0.20 -0.39 -0.06 0.20 0.37 0.06 -0.20 -0.37 3 1 0.00 -0.14 0.21 0.00 -0.32 0.45 0.00 0.32 -0.45 4 6 0.01 -0.02 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 5 1 -0.07 0.20 0.43 -0.01 0.03 0.07 0.01 -0.04 -0.09 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 11 1 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.02 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 13 1 0.07 -0.20 0.43 -0.01 0.03 -0.07 -0.01 0.04 -0.09 14 6 0.01 -0.04 0.01 0.01 0.01 0.07 0.01 0.01 0.07 15 1 0.00 0.14 0.21 0.00 -0.32 -0.45 0.00 -0.32 -0.45 16 1 -0.07 0.20 -0.39 -0.06 0.20 -0.37 -0.06 0.20 -0.37 ------------------- - 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 -- 175.959611130.270651208.31117 X 0.21529 0.00000 0.97655 Y 0.97655 0.00000 -0.21529 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.49224 0.07663 0.07168 Rotational constants (GHZ): 10.25657 1.59673 1.49361 Zero-point vibrational energy 374652.4 (Joules/Mol) 89.54408 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 100.46 109.74 202.16 361.52 517.04 (Kelvin) 586.06 643.96 907.58 1018.85 1175.20 1216.67 1353.67 1354.36 1364.72 1440.90 1471.95 1491.97 1511.49 1632.30 1647.31 1786.98 1857.10 1913.06 1926.24 1958.01 1981.21 2118.46 2128.47 2175.70 2180.46 2490.65 2492.56 4354.26 4359.07 4423.68 4428.77 4520.76 4531.32 4539.79 4542.92 4651.36 4651.83 Zero-point correction= 0.142698 (Hartree/Particle) Thermal correction to Energy= 0.149961 Thermal correction to Enthalpy= 0.150905 Thermal correction to Gibbs Free Energy= 0.111792 Sum of electronic and zero-point Energies= -234.467784 Sum of electronic and thermal Energies= -234.460521 Sum of electronic and thermal Enthalpies= -234.459577 Sum of electronic and thermal Free Energies= -234.498690 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.102 25.348 82.320 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.599 Vibrational 92.324 19.386 17.591 Vibration 1 0.598 1.969 4.158 Vibration 2 0.599 1.965 3.985 Vibration 3 0.615 1.913 2.797 Vibration 4 0.663 1.761 1.722 Vibration 5 0.734 1.556 1.125 Vibration 6 0.772 1.454 0.936 Vibration 7 0.807 1.366 0.803 Q Log10(Q) Ln(Q) Total Bot 0.379534D-51 -51.420750 -118.400652 Total V=0 0.164224D+15 14.215436 32.732251 Vib (Bot) 0.147996D-63 -63.829751 -146.973432 Vib (Bot) 1 0.295378D+01 0.470379 1.083087 Vib (Bot) 2 0.270155D+01 0.431613 0.993825 Vib (Bot) 3 0.144697D+01 0.160460 0.369472 Vib (Bot) 4 0.776281D+00 -0.109981 -0.253241 Vib (Bot) 5 0.510261D+00 -0.292208 -0.672833 Vib (Bot) 6 0.435209D+00 -0.361302 -0.831929 Vib (Bot) 7 0.383902D+00 -0.415779 -0.957367 Vib (V=0) 0.640376D+02 1.806435 4.159470 Vib (V=0) 1 0.349580D+01 0.543547 1.251563 Vib (V=0) 2 0.324743D+01 0.511540 1.177863 Vib (V=0) 3 0.203092D+01 0.307693 0.708490 Vib (V=0) 4 0.142337D+01 0.153318 0.353027 Vib (V=0) 5 0.121440D+01 0.084362 0.194250 Vib (V=0) 6 0.116288D+01 0.065534 0.150898 Vib (V=0) 7 0.113038D+01 0.053225 0.122555 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.877412D+05 4.943204 11.382147 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008064 -0.000022424 -0.000000137 2 1 -0.000005357 0.000003668 0.000000650 3 1 -0.000010008 0.000009084 -0.000000366 4 6 0.000007507 0.000022393 -0.000017216 5 1 -0.000004769 -0.000000744 -0.000002114 6 6 -0.000018747 -0.000019622 0.000018773 7 1 -0.000009666 -0.000001234 -0.000001482 8 1 0.000002546 0.000009005 0.000001893 9 6 0.000018747 0.000019622 0.000018773 10 1 -0.000002546 -0.000009005 0.000001893 11 1 0.000009666 0.000001234 -0.000001482 12 6 -0.000007507 -0.000022393 -0.000017216 13 1 0.000004769 0.000000744 -0.000002114 14 6 -0.000008064 0.000022424 -0.000000137 15 1 0.000010008 -0.000009084 -0.000000366 16 1 0.000005357 -0.000003668 0.000000650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022424 RMS 0.000011091 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 --- 0.00050 0.00055 0.00175 0.00484 0.01017 Eigenvalues --- 0.01287 0.01342 0.02734 0.03220 0.04517 Eigenvalues --- 0.04669 0.04979 0.05133 0.06251 0.06531 Eigenvalues --- 0.07583 0.08447 0.08471 0.08864 0.10970 Eigenvalues --- 0.13067 0.14336 0.15979 0.16124 0.17764 Eigenvalues --- 0.20199 0.22082 0.23358 0.31781 0.40240 Eigenvalues --- 0.50041 0.58011 0.63889 0.67212 0.73443 Eigenvalues --- 0.80662 0.81683 0.86246 0.95851 0.96007 Eigenvalues --- 1.47809 1.47949 Angle between quadratic step and forces= 74.79 degrees. ClnCor: largest displacement from symmetrization is 3.10D-11 for atom 16. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 6.28D-16 for atom 3. TrRot= 0.000000 0.000000 -0.000002 -0.000004 0.000000 -0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.75242 0.00001 0.00000 -0.00004 0.00000 0.75242 Y1 5.22750 -0.00002 0.00000 -0.00021 -0.00022 5.22729 Z1 -0.68637 0.00000 0.00000 0.00000 0.00000 -0.68638 X2 0.44570 -0.00001 0.00000 -0.00010 -0.00006 0.44564 Y2 6.17544 0.00000 0.00000 -0.00029 -0.00030 6.17514 Z2 1.11348 0.00000 0.00000 0.00004 0.00004 1.11352 X3 0.76480 -0.00001 0.00000 -0.00050 -0.00045 0.76435 Y3 6.42041 0.00001 0.00000 -0.00006 -0.00006 6.42034 Z3 -2.35834 0.00000 0.00000 0.00008 0.00008 -2.35826 X4 1.10561 0.00001 0.00000 0.00014 0.00016 1.10577 Y4 2.73559 0.00002 0.00000 -0.00016 -0.00017 2.73542 Z4 -0.82553 -0.00002 0.00000 -0.00007 -0.00007 -0.82560 X5 1.41698 0.00000 0.00000 -0.00005 -0.00004 1.41694 Y5 1.87886 0.00000 0.00000 -0.00020 -0.00021 1.87865 Z5 -2.67419 0.00000 0.00000 -0.00008 -0.00009 -2.67428 X6 1.10561 -0.00002 0.00000 0.00007 0.00008 1.10569 Y6 0.96423 -0.00002 0.00000 -0.00014 -0.00015 0.96408 Z6 1.39958 0.00002 0.00000 0.00006 0.00006 1.39963 X7 2.88967 -0.00001 0.00000 -0.00010 -0.00010 2.88957 Y7 -0.10004 0.00000 0.00000 -0.00038 -0.00041 -0.10045 Z7 1.43921 0.00000 0.00000 0.00000 0.00000 1.43921 X8 1.01826 0.00000 0.00000 0.00031 0.00033 1.01859 Y8 2.06668 0.00001 0.00000 0.00003 0.00003 2.06671 Z8 3.15380 0.00000 0.00000 -0.00002 -0.00002 3.15378 X9 -1.10561 0.00002 0.00000 -0.00007 -0.00008 -1.10569 Y9 -0.96423 0.00002 0.00000 0.00014 0.00015 -0.96408 Z9 1.39958 0.00002 0.00000 0.00006 0.00006 1.39963 X10 -1.01826 0.00000 0.00000 -0.00031 -0.00033 -1.01859 Y10 -2.06668 -0.00001 0.00000 -0.00003 -0.00003 -2.06671 Z10 3.15380 0.00000 0.00000 -0.00002 -0.00002 3.15378 X11 -2.88967 0.00001 0.00000 0.00010 0.00010 -2.88957 Y11 0.10004 0.00000 0.00000 0.00038 0.00041 0.10045 Z11 1.43921 0.00000 0.00000 0.00000 0.00000 1.43921 X12 -1.10561 -0.00001 0.00000 -0.00014 -0.00016 -1.10577 Y12 -2.73559 -0.00002 0.00000 0.00016 0.00017 -2.73542 Z12 -0.82553 -0.00002 0.00000 -0.00007 -0.00007 -0.82560 X13 -1.41698 0.00000 0.00000 0.00005 0.00004 -1.41694 Y13 -1.87886 0.00000 0.00000 0.00020 0.00021 -1.87865 Z13 -2.67419 0.00000 0.00000 -0.00008 -0.00009 -2.67428 X14 -0.75242 -0.00001 0.00000 0.00004 0.00000 -0.75242 Y14 -5.22750 0.00002 0.00000 0.00021 0.00022 -5.22729 Z14 -0.68637 0.00000 0.00000 0.00000 0.00000 -0.68638 X15 -0.76480 0.00001 0.00000 0.00050 0.00045 -0.76435 Y15 -6.42041 -0.00001 0.00000 0.00006 0.00006 -6.42034 Z15 -2.35834 0.00000 0.00000 0.00008 0.00008 -2.35826 X16 -0.44570 0.00001 0.00000 0.00010 0.00006 -0.44564 Y16 -6.17544 0.00000 0.00000 0.00029 0.00030 -6.17514 Z16 1.11348 0.00000 0.00000 0.00004 0.00004 1.11352 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000450 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-1.181951D-08 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 10:35:24 2013.