Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5096. 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 08-Nov-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wd812\Desktop\Optimizing Reactant and Product\anti2\63 1anti2Fcq.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; ----------- 631anti2Fcq ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.99902 -0.20322 0.15053 H 3.03657 -1.28948 0.20979 H 3.92239 0.32621 0.3704 C 1.87946 0.44119 -0.18061 H 1.89044 1.53205 -0.22618 C 0.56024 -0.21194 -0.49014 H 0.24363 0.05369 -1.50928 H 0.6738 -1.30386 -0.47053 C -0.56014 0.21192 0.49011 H -0.67353 1.30385 0.47056 H -0.24366 -0.05384 1.50924 C -1.87939 -0.44113 0.18029 H -1.89011 -1.53204 0.22464 C -2.99919 0.20323 -0.15006 H -3.92246 -0.32634 -0.37009 H -3.03708 1.28947 -0.20925 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 2.999019 -0.203222 0.150535 2 1 0 3.036575 -1.289480 0.209786 3 1 0 3.922386 0.326214 0.370401 4 6 0 1.879456 0.441188 -0.180614 5 1 0 1.890437 1.532050 -0.226184 6 6 0 0.560244 -0.211944 -0.490141 7 1 0 0.243633 0.053691 -1.509280 8 1 0 0.673799 -1.303863 -0.470531 9 6 0 -0.560141 0.211920 0.490108 10 1 0 -0.673527 1.303853 0.470559 11 1 0 -0.243659 -0.053839 1.509242 12 6 0 -1.879388 -0.441126 0.180288 13 1 0 -1.890108 -1.532036 0.224641 14 6 0 -2.999189 0.203231 -0.150058 15 1 0 -3.922461 -0.326342 -0.370090 16 1 0 -3.037079 1.289473 -0.209249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088520 0.000000 3 H 1.086853 1.849574 0.000000 4 C 1.333547 2.118147 2.119056 0.000000 5 H 2.093333 3.076481 2.436960 1.091869 0.000000 6 C 2.521540 2.789838 3.512000 1.504230 2.209208 7 H 3.226940 3.543983 4.140132 2.142761 2.558094 8 H 2.646466 2.458810 3.730635 2.140763 3.095532 9 C 3.599344 3.907575 4.485582 2.540485 2.874222 10 H 3.982623 4.534118 4.699811 2.772352 2.666727 11 H 3.519000 3.738359 4.335589 2.758312 3.175077 12 C 4.884295 4.988714 5.855385 3.877839 4.274368 13 H 5.067031 4.932672 6.104050 4.274045 4.887165 14 C 6.019473 6.228010 6.942204 4.884540 5.067543 15 H 6.942125 7.049260 7.906692 5.855531 6.104434 16 H 6.228328 6.611797 7.049682 4.989261 4.933512 6 7 8 9 10 6 C 0.000000 7 H 1.099749 0.000000 8 H 1.097983 1.762667 0.000000 9 C 1.547841 2.160703 2.177851 0.000000 10 H 2.177791 2.514726 3.082389 1.097978 0.000000 11 H 2.160738 3.059492 2.514715 1.099738 1.762662 12 C 2.540434 2.758025 2.772480 1.504283 2.140866 13 H 2.873636 3.173935 2.666260 2.209223 3.095611 14 C 3.599665 3.519338 3.983074 2.521674 2.646741 15 H 4.485772 4.335726 4.700132 3.512102 3.730925 16 H 3.908182 3.739025 4.534785 2.790241 2.459415 11 12 13 14 15 11 H 0.000000 12 C 2.142829 0.000000 13 H 2.558527 1.091864 0.000000 14 C 3.226811 1.333521 2.093230 0.000000 15 H 4.140016 2.119019 2.436774 1.086873 0.000000 16 H 3.544136 2.118245 3.076479 1.088514 1.849495 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 -2.999019 -0.203222 -0.150535 2 1 0 -3.036575 -1.289480 -0.209786 3 1 0 -3.922386 0.326214 -0.370401 4 6 0 -1.879456 0.441188 0.180614 5 1 0 -1.890437 1.532050 0.226184 6 6 0 -0.560244 -0.211944 0.490141 7 1 0 -0.243633 0.053691 1.509280 8 1 0 -0.673799 -1.303863 0.470531 9 6 0 0.560141 0.211920 -0.490108 10 1 0 0.673527 1.303853 -0.470559 11 1 0 0.243659 -0.053839 -1.509242 12 6 0 1.879388 -0.441126 -0.180288 13 1 0 1.890108 -1.532036 -0.224641 14 6 0 2.999189 0.203231 0.150058 15 1 0 3.922461 -0.326342 0.370090 16 1 0 3.037079 1.289473 0.209249 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2769387 1.3348260 1.3143991 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4879016605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611710242 A.U. after 13 cycles NFock= 13 Conv=0.25D-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 canonical form, NReq=19573725. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.65D+01 5.72D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.56D+00 4.92D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.52D-02 4.08D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.87D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.31D-08 4.22D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D-11 6.62D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.13D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 259 with 51 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17618 Alpha occ. eigenvalues -- -10.17617 -0.80865 -0.76793 -0.70914 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45811 -0.43914 Alpha occ. eigenvalues -- -0.40101 -0.39953 -0.38023 -0.35062 -0.33827 Alpha occ. eigenvalues -- -0.32897 -0.25909 -0.24666 Alpha virt. eigenvalues -- 0.01994 0.02739 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15792 0.18785 0.18826 Alpha virt. eigenvalues -- 0.19137 0.20591 0.24375 0.29684 0.31241 Alpha virt. eigenvalues -- 0.37519 0.37744 0.48795 0.51646 0.53033 Alpha virt. eigenvalues -- 0.53185 0.54845 0.58052 0.60560 0.60757 Alpha virt. eigenvalues -- 0.65082 0.66975 0.67847 0.68780 0.70390 Alpha virt. eigenvalues -- 0.74649 0.76286 0.79367 0.83499 0.84896 Alpha virt. eigenvalues -- 0.86693 0.87550 0.90041 0.90129 0.93153 Alpha virt. eigenvalues -- 0.93338 0.95925 0.96570 0.99378 1.10443 Alpha virt. eigenvalues -- 1.17501 1.18918 1.30458 1.30954 1.33663 Alpha virt. eigenvalues -- 1.37833 1.47349 1.48765 1.60932 1.62165 Alpha virt. eigenvalues -- 1.67714 1.71133 1.75449 1.85544 1.90207 Alpha virt. eigenvalues -- 1.91171 1.94127 1.98933 1.99917 2.01715 Alpha virt. eigenvalues -- 2.08910 2.13632 2.20149 2.23351 2.25382 Alpha virt. eigenvalues -- 2.34882 2.35735 2.41820 2.46364 2.51941 Alpha virt. eigenvalues -- 2.59886 2.61732 2.78454 2.78803 2.85132 Alpha virt. eigenvalues -- 2.93621 4.10563 4.12832 4.18613 4.32155 Alpha virt. eigenvalues -- 4.39381 4.51479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007052 0.368711 0.365382 0.684982 -0.047481 -0.032341 2 H 0.368711 0.574898 -0.043776 -0.035265 0.006118 -0.012416 3 H 0.365382 -0.043776 0.568431 -0.024706 -0.008194 0.004903 4 C 0.684982 -0.035265 -0.024706 4.770468 0.367100 0.388354 5 H -0.047481 0.006118 -0.008194 0.367100 0.610123 -0.056899 6 C -0.032341 -0.012416 0.004903 0.388354 -0.056899 5.054487 7 H 0.000819 0.000155 -0.000207 -0.032397 -0.001955 0.363099 8 H -0.006779 0.007098 0.000054 -0.037966 0.005402 0.367807 9 C -0.001599 0.000191 -0.000103 -0.041045 -0.002104 0.351968 10 H 0.000083 0.000020 0.000005 -0.002065 0.004039 -0.038448 11 H 0.001652 0.000066 -0.000051 0.000500 -0.000168 -0.043997 12 C -0.000045 -0.000008 0.000002 0.003961 0.000030 -0.041035 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002106 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001593 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 16 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 7 8 9 10 11 12 1 C 0.000819 -0.006779 -0.001599 0.000083 0.001652 -0.000045 2 H 0.000155 0.007098 0.000191 0.000020 0.000066 -0.000008 3 H -0.000207 0.000054 -0.000103 0.000005 -0.000051 0.000002 4 C -0.032397 -0.037966 -0.041045 -0.002065 0.000500 0.003961 5 H -0.001955 0.005402 -0.002104 0.004039 -0.000168 0.000030 6 C 0.363099 0.367807 0.351968 -0.038448 -0.043997 -0.041035 7 H 0.596314 -0.035497 -0.044008 -0.004590 0.006301 0.000500 8 H -0.035497 0.597720 -0.038444 0.005351 -0.004592 -0.002068 9 C -0.044008 -0.038444 5.054489 0.367802 0.363107 0.388334 10 H -0.004590 0.005351 0.367802 0.597713 -0.035497 -0.037957 11 H 0.006301 -0.004592 0.363107 -0.035497 0.596270 -0.032396 12 C 0.000500 -0.002068 0.388334 -0.037957 -0.032396 4.770446 13 H -0.000168 0.004043 -0.056907 0.005401 -0.001949 0.367096 14 C 0.001649 0.000083 -0.032339 -0.006772 0.000813 0.684989 15 H -0.000051 0.000005 0.004902 0.000054 -0.000207 -0.024696 16 H 0.000066 0.000020 -0.012409 0.007091 0.000154 -0.035259 13 14 15 16 1 C 0.000000 -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 0.000030 -0.000045 0.000002 -0.000008 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002106 -0.001593 -0.000103 0.000191 7 H -0.000168 0.001649 -0.000051 0.000066 8 H 0.004043 0.000083 0.000005 0.000020 9 C -0.056907 -0.032339 0.004902 -0.012409 10 H 0.005401 -0.006772 0.000054 0.007091 11 H -0.001949 0.000813 -0.000207 0.000154 12 C 0.367096 0.684989 -0.024696 -0.035259 13 H 0.610141 -0.047481 -0.008199 0.006119 14 C -0.047481 5.007055 0.365374 0.368714 15 H -0.008199 0.365374 0.568454 -0.043788 16 H 0.006119 0.368714 -0.043788 0.574898 Mulliken charges: 1 1 C -0.340437 2 H 0.134208 3 H 0.138260 4 C -0.041900 5 H 0.123983 6 C -0.301872 7 H 0.149970 8 H 0.137764 9 C -0.301836 10 H 0.137769 11 H 0.149994 12 C -0.041893 13 H 0.123975 14 C -0.340447 15 H 0.138252 16 H 0.134211 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067969 4 C 0.082082 6 C -0.014138 9 C -0.014073 12 C 0.082082 14 C -0.067984 APT charges: 1 1 C -0.106830 2 H 0.017936 3 H 0.013845 4 C 0.069896 5 H -0.013603 6 C 0.103733 7 H -0.043813 8 H -0.041184 9 C 0.103777 10 H -0.041172 11 H -0.043814 12 C 0.069906 13 H -0.013618 14 C -0.106809 15 H 0.013810 16 H 0.017941 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075049 4 C 0.056293 6 C 0.018736 9 C 0.018791 12 C 0.056288 14 C -0.075059 Electronic spatial extent (au): = 926.2446 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0001 Z= 0.0006 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3813 YY= -35.8019 ZZ= -40.5344 XY= -0.1550 XZ= 1.1419 YZ= 0.4372 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1421 YY= 2.4373 ZZ= -2.2952 XY= -0.1550 XZ= 1.1419 YZ= 0.4372 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0013 YYY= 0.0003 ZZZ= 0.0009 XYY= -0.0001 XXY= 0.0028 XXZ= 0.0029 XZZ= -0.0011 YZZ= 0.0006 YYZ= 0.0024 XYZ= -0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.4703 YYYY= -100.4554 ZZZZ= -83.7506 XXXY= -8.2630 XXXZ= 27.3131 YYYX= 1.2009 YYYZ= 0.9494 ZZZX= -0.3418 ZZZY= 0.9006 XXYY= -187.1046 XXZZ= -215.8991 YYZZ= -33.4083 XXYZ= 0.1929 YYXZ= 0.4398 ZZXY= -0.0979 N-N= 2.114879016605D+02 E-N=-9.649422914717D+02 KE= 2.322230146181D+02 Exact polarizability: 93.181 7.744 58.618 10.107 2.599 38.076 Approx polarizability: 117.294 18.338 87.038 17.275 6.644 54.750 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 --- -9.1945 -0.0007 0.0003 0.0005 2.8586 13.6450 Low frequencies --- 74.5676 81.0992 121.4997 Diagonal vibrational polarizability: 1.5814773 0.9479337 3.7875608 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 -- 74.5674 81.0992 121.4912 Red. masses -- 2.7406 2.6576 2.4738 Frc consts -- 0.0090 0.0103 0.0215 IR Inten -- 0.0203 0.1167 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 0.22 -0.04 0.18 0.01 0.13 -0.01 -0.10 2 1 -0.11 -0.03 0.44 -0.18 0.19 -0.11 0.23 -0.01 -0.27 3 1 -0.07 -0.03 0.26 0.02 0.32 0.11 0.11 -0.06 -0.13 4 6 0.02 0.00 -0.10 0.05 0.00 0.05 0.03 0.03 0.13 5 1 0.07 0.01 -0.31 0.19 -0.01 0.18 -0.06 0.02 0.29 6 6 0.04 0.01 -0.13 -0.01 -0.18 -0.06 0.06 0.08 0.11 7 1 0.05 0.03 -0.14 0.05 -0.30 -0.05 0.19 0.25 0.02 8 1 0.04 0.01 -0.11 -0.11 -0.17 -0.16 0.06 0.08 0.29 9 6 0.04 0.01 -0.13 -0.01 -0.18 -0.06 -0.06 -0.08 -0.11 10 1 0.04 0.01 -0.11 -0.11 -0.17 -0.16 -0.06 -0.08 -0.29 11 1 0.05 0.03 -0.14 0.05 -0.30 -0.05 -0.19 -0.25 -0.02 12 6 0.02 0.00 -0.10 0.05 0.00 0.05 -0.03 -0.03 -0.13 13 1 0.07 0.01 -0.31 0.19 -0.01 0.18 0.06 -0.02 -0.29 14 6 -0.06 -0.02 0.22 -0.04 0.18 0.01 -0.13 0.01 0.10 15 1 -0.07 -0.03 0.26 0.02 0.32 0.11 -0.11 0.06 0.13 16 1 -0.11 -0.03 0.44 -0.18 0.19 -0.11 -0.23 0.01 0.27 4 5 6 A A A Frequencies -- 220.6850 348.8647 394.5491 Red. masses -- 1.7637 2.4932 1.9818 Frc consts -- 0.0506 0.1788 0.1818 IR Inten -- 0.1575 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.03 0.16 0.00 0.02 0.08 -0.05 0.03 2 1 0.17 -0.03 -0.27 0.11 -0.01 0.28 0.38 -0.06 -0.01 3 1 -0.08 -0.12 0.26 0.21 0.01 -0.18 -0.08 -0.30 0.12 4 6 -0.04 0.01 0.10 0.17 -0.01 -0.04 -0.02 0.15 -0.01 5 1 -0.17 0.00 0.41 0.30 0.00 -0.29 -0.12 0.14 0.10 6 6 0.02 0.04 -0.13 0.07 -0.09 0.00 -0.06 0.04 -0.07 7 1 0.10 -0.04 -0.13 0.11 -0.22 0.02 -0.09 -0.17 -0.01 8 1 0.03 0.04 -0.20 0.06 -0.08 -0.16 -0.23 0.06 -0.23 9 6 0.02 0.04 -0.13 -0.07 0.09 0.00 0.06 -0.04 0.07 10 1 0.03 0.04 -0.20 -0.06 0.08 0.16 0.23 -0.06 0.23 11 1 0.10 -0.04 -0.13 -0.11 0.22 -0.02 0.09 0.17 0.01 12 6 -0.04 0.01 0.10 -0.17 0.01 0.04 0.02 -0.15 0.01 13 1 -0.17 0.00 0.41 -0.30 0.00 0.29 0.12 -0.14 -0.10 14 6 0.01 -0.05 0.03 -0.16 0.00 -0.02 -0.08 0.05 -0.03 15 1 -0.08 -0.12 0.26 -0.21 -0.01 0.18 0.08 0.30 -0.12 16 1 0.17 -0.03 -0.27 -0.11 0.01 -0.28 -0.38 0.06 0.01 7 8 9 A A A Frequencies -- 462.3102 625.7563 669.5482 Red. masses -- 1.9607 1.5558 1.4849 Frc consts -- 0.2469 0.3589 0.3922 IR Inten -- 2.8951 0.0000 19.9876 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 -0.02 0.03 0.01 0.03 0.01 0.01 0.02 2 1 -0.33 0.04 -0.18 0.06 0.03 -0.31 0.14 0.02 -0.28 3 1 0.00 0.26 0.11 -0.05 0.05 0.49 -0.13 -0.05 0.47 4 6 0.00 -0.13 0.00 0.08 -0.03 -0.11 0.04 0.02 -0.12 5 1 -0.04 -0.13 0.09 0.03 -0.05 0.23 -0.01 0.00 0.21 6 6 0.10 0.06 0.01 0.03 0.01 -0.04 -0.03 -0.03 0.05 7 1 0.06 0.28 -0.03 -0.09 0.19 -0.05 -0.18 0.13 0.05 8 1 0.30 0.04 0.19 0.11 0.00 0.11 -0.06 -0.03 0.19 9 6 0.10 0.06 0.01 -0.03 -0.01 0.04 -0.03 -0.03 0.05 10 1 0.30 0.04 0.19 -0.11 0.00 -0.11 -0.06 -0.03 0.19 11 1 0.06 0.28 -0.03 0.09 -0.19 0.05 -0.18 0.13 0.05 12 6 0.00 -0.13 0.00 -0.08 0.03 0.11 0.04 0.02 -0.12 13 1 -0.04 -0.13 0.09 -0.03 0.05 -0.23 -0.01 0.00 0.21 14 6 -0.10 0.03 -0.02 -0.03 -0.01 -0.03 0.01 0.01 0.02 15 1 0.00 0.25 0.11 0.05 -0.05 -0.49 -0.13 -0.05 0.47 16 1 -0.33 0.04 -0.18 -0.06 -0.03 0.31 0.14 0.02 -0.28 10 11 12 A A A Frequencies -- 788.4990 938.1051 938.5294 Red. masses -- 1.2171 2.0011 1.3514 Frc consts -- 0.4458 1.0376 0.7014 IR Inten -- 4.0215 11.5312 0.0291 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.11 0.03 0.04 0.00 -0.02 0.11 2 1 0.10 0.01 0.05 0.32 0.02 -0.20 0.00 0.01 -0.46 3 1 0.00 -0.06 -0.10 -0.22 -0.31 -0.34 0.22 0.14 -0.44 4 6 -0.01 0.01 0.04 -0.05 0.06 -0.04 0.02 -0.01 -0.02 5 1 0.09 0.01 0.00 0.03 0.06 0.02 -0.06 -0.02 0.00 6 6 -0.04 -0.05 -0.06 0.13 -0.06 0.04 -0.02 0.03 -0.02 7 1 0.16 0.40 -0.23 0.15 -0.08 0.04 -0.03 0.00 -0.01 8 1 -0.04 -0.06 0.46 0.17 -0.06 0.03 -0.06 0.04 -0.04 9 6 -0.04 -0.05 -0.06 0.13 -0.06 0.04 0.00 -0.02 0.02 10 1 -0.05 -0.06 0.45 0.18 -0.07 0.04 0.03 -0.03 0.03 11 1 0.16 0.40 -0.23 0.15 -0.07 0.04 0.01 0.01 0.01 12 6 -0.01 0.01 0.04 -0.06 0.06 -0.04 -0.01 0.00 0.03 13 1 0.09 0.01 0.00 0.05 0.07 0.02 0.05 0.01 0.00 14 6 0.02 0.01 0.00 -0.11 0.03 0.02 0.02 0.02 -0.11 15 1 0.00 -0.06 -0.10 -0.26 -0.34 -0.25 -0.18 -0.09 0.47 16 1 0.10 0.01 0.05 0.32 0.02 -0.11 -0.05 -0.01 0.46 13 14 15 A A A Frequencies -- 940.0322 941.4058 1002.2212 Red. masses -- 1.4197 1.4205 1.8504 Frc consts -- 0.7392 0.7417 1.0950 IR Inten -- 62.0868 0.0120 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.12 0.06 -0.05 -0.02 0.06 0.01 0.00 2 1 -0.03 -0.02 0.46 -0.38 -0.03 0.05 -0.02 0.00 0.24 3 1 -0.22 -0.13 0.42 0.22 0.31 0.17 0.14 0.08 -0.15 4 6 -0.03 0.02 0.03 0.02 -0.02 0.03 0.02 -0.05 0.06 5 1 0.02 0.02 -0.01 -0.23 -0.02 -0.07 0.14 -0.05 0.20 6 6 0.04 -0.02 0.01 0.00 0.10 -0.04 -0.15 -0.02 -0.08 7 1 0.07 -0.02 0.00 0.03 -0.11 0.00 -0.38 0.31 -0.09 8 1 0.06 -0.02 0.02 -0.19 0.12 -0.18 -0.03 -0.04 0.22 9 6 0.04 -0.02 0.01 0.00 -0.10 0.04 0.15 0.02 0.08 10 1 0.06 -0.03 0.02 0.19 -0.12 0.18 0.03 0.04 -0.22 11 1 0.07 -0.02 0.00 -0.04 0.11 0.00 0.38 -0.31 0.09 12 6 -0.03 0.02 0.03 -0.02 0.02 -0.03 -0.02 0.05 -0.06 13 1 0.02 0.02 -0.01 0.23 0.02 0.07 -0.14 0.05 -0.21 14 6 -0.01 0.02 -0.12 -0.06 0.05 0.02 -0.06 -0.01 0.00 15 1 -0.23 -0.14 0.43 -0.21 -0.31 -0.19 -0.14 -0.08 0.15 16 1 -0.02 -0.02 0.48 0.38 0.03 -0.07 0.02 0.00 -0.24 16 17 18 A A A Frequencies -- 1034.2451 1035.8480 1042.6130 Red. masses -- 2.4709 1.0877 1.3284 Frc consts -- 1.5572 0.6876 0.8508 IR Inten -- 0.0004 19.7201 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.01 2 1 -0.02 0.00 -0.27 0.02 0.01 -0.34 -0.10 -0.02 0.27 3 1 0.03 0.09 0.26 -0.03 0.03 0.24 0.05 0.02 -0.18 4 6 0.02 -0.01 -0.02 -0.02 0.01 0.05 0.02 0.01 -0.09 5 1 0.04 0.00 -0.23 0.05 0.04 -0.54 -0.20 -0.02 0.55 6 6 -0.15 -0.06 0.20 0.01 0.00 0.01 0.00 -0.01 0.07 7 1 -0.15 -0.17 0.22 0.11 -0.05 -0.01 0.03 -0.09 0.08 8 1 -0.34 -0.04 0.11 -0.07 0.01 0.03 -0.05 0.00 -0.06 9 6 0.15 0.06 -0.20 0.01 0.00 0.01 0.00 0.01 -0.07 10 1 0.34 0.04 -0.11 -0.08 0.01 0.03 0.05 0.00 0.06 11 1 0.16 0.17 -0.22 0.11 -0.05 -0.01 -0.03 0.09 -0.08 12 6 -0.02 0.01 0.02 -0.02 0.01 0.05 -0.02 -0.01 0.09 13 1 -0.04 0.00 0.23 0.05 0.04 -0.54 0.20 0.02 -0.55 14 6 -0.03 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 -0.01 15 1 -0.03 -0.09 -0.25 -0.03 0.03 0.24 -0.05 -0.02 0.18 16 1 0.02 0.00 0.27 0.02 0.01 -0.34 0.10 0.02 -0.27 19 20 21 A A A Frequencies -- 1068.1221 1203.2309 1250.7093 Red. masses -- 1.3466 2.0970 1.4147 Frc consts -- 0.9051 1.7888 1.3039 IR Inten -- 9.5850 0.0000 0.5885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 0.05 -0.06 0.01 -0.04 0.03 -0.01 2 1 0.29 0.04 0.00 -0.26 -0.03 -0.07 0.14 0.02 0.02 3 1 -0.13 -0.17 0.00 0.18 0.21 0.06 -0.13 -0.14 0.00 4 6 0.02 -0.07 0.04 -0.06 0.13 -0.01 0.06 -0.08 -0.02 5 1 0.40 -0.07 -0.09 -0.29 0.13 -0.06 0.07 -0.08 0.06 6 6 -0.06 0.04 -0.02 0.02 -0.15 -0.02 -0.03 0.07 0.03 7 1 -0.30 0.06 0.05 0.07 0.15 -0.11 0.45 -0.11 -0.08 8 1 0.27 0.01 -0.13 0.24 -0.17 0.25 -0.42 0.11 -0.03 9 6 -0.06 0.04 -0.02 -0.02 0.15 0.02 -0.03 0.07 0.03 10 1 0.27 0.01 -0.13 -0.24 0.17 -0.26 -0.42 0.11 -0.03 11 1 -0.30 0.06 0.05 -0.07 -0.15 0.11 0.45 -0.11 -0.08 12 6 0.02 -0.07 0.04 0.06 -0.13 0.01 0.06 -0.08 -0.02 13 1 0.40 -0.07 -0.09 0.29 -0.13 0.06 0.07 -0.08 0.06 14 6 -0.01 0.05 0.00 -0.05 0.06 -0.01 -0.04 0.03 -0.01 15 1 -0.13 -0.17 0.00 -0.18 -0.21 -0.06 -0.13 -0.14 0.00 16 1 0.29 0.04 -0.01 0.26 0.03 0.07 0.14 0.02 0.02 22 23 24 A A A Frequencies -- 1289.2978 1323.4084 1338.6550 Red. masses -- 1.2801 1.1085 1.2602 Frc consts -- 1.2538 1.1438 1.3305 IR Inten -- 6.4620 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 -0.02 -0.03 -0.01 0.01 0.07 0.01 2 1 -0.07 -0.02 -0.04 -0.14 -0.03 -0.04 0.25 0.06 0.07 3 1 0.06 0.08 0.07 -0.04 -0.06 -0.01 -0.03 -0.02 -0.01 4 6 -0.02 0.03 -0.03 0.02 0.01 -0.01 0.02 -0.06 0.00 5 1 0.18 0.03 0.07 0.27 0.01 0.10 -0.53 -0.07 -0.13 6 6 -0.08 -0.01 0.04 -0.03 -0.02 -0.03 -0.01 -0.04 -0.02 7 1 0.44 -0.03 -0.11 0.45 0.03 -0.20 0.18 0.04 -0.11 8 1 0.45 -0.05 -0.14 -0.35 0.01 0.15 -0.23 -0.02 0.14 9 6 -0.08 -0.01 0.04 0.03 0.02 0.03 0.01 0.04 0.02 10 1 0.45 -0.05 -0.14 0.35 -0.01 -0.15 0.23 0.02 -0.14 11 1 0.44 -0.03 -0.11 -0.45 -0.03 0.20 -0.18 -0.04 0.11 12 6 -0.02 0.03 -0.03 -0.02 -0.01 0.01 -0.02 0.06 0.00 13 1 0.18 0.03 0.07 -0.27 -0.01 -0.10 0.53 0.07 0.13 14 6 0.01 -0.03 0.00 0.02 0.03 0.01 -0.01 -0.07 -0.01 15 1 0.06 0.08 0.07 0.04 0.06 0.01 0.03 0.02 0.01 16 1 -0.07 -0.02 -0.04 0.14 0.03 0.04 -0.25 -0.06 -0.07 25 26 27 A A A Frequencies -- 1342.5771 1384.7352 1473.8231 Red. masses -- 1.2415 1.4054 1.1817 Frc consts -- 1.3185 1.5877 1.5124 IR Inten -- 1.3888 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 -0.01 0.01 0.01 0.01 -0.02 -0.02 -0.01 2 1 -0.30 -0.06 -0.08 0.14 0.01 0.01 0.40 -0.03 0.11 3 1 -0.03 -0.06 -0.02 0.07 0.11 0.05 0.22 0.41 0.08 4 6 0.01 0.06 0.01 -0.02 -0.02 -0.02 -0.07 -0.01 -0.02 5 1 0.55 0.06 0.15 0.00 -0.02 -0.01 0.17 -0.01 0.06 6 6 0.03 0.02 -0.01 -0.12 0.03 0.02 0.03 0.01 -0.01 7 1 -0.07 0.00 0.03 0.41 0.00 -0.14 0.01 -0.17 0.05 8 1 -0.21 0.05 0.03 0.45 -0.02 -0.21 -0.09 0.01 0.19 9 6 0.03 0.02 -0.01 0.12 -0.03 -0.02 -0.03 -0.01 0.01 10 1 -0.21 0.05 0.03 -0.45 0.02 0.21 0.09 -0.01 -0.19 11 1 -0.07 0.00 0.03 -0.41 0.00 0.14 -0.01 0.17 -0.05 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 0.15 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 0.01 0.02 0.01 15 1 -0.03 -0.06 -0.02 -0.07 -0.11 -0.05 -0.22 -0.40 -0.07 16 1 -0.30 -0.07 -0.08 -0.14 -0.01 -0.01 -0.39 0.03 -0.11 28 29 30 A A A Frequencies -- 1476.2250 1509.2636 1523.7327 Red. masses -- 1.1825 1.1102 1.1069 Frc consts -- 1.5183 1.4900 1.5142 IR Inten -- 1.5121 0.0000 5.6258 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 2 1 -0.40 0.03 -0.11 0.12 -0.01 0.02 0.08 -0.01 0.01 3 1 -0.23 -0.42 -0.08 0.07 0.12 0.03 0.04 0.08 0.02 4 6 0.07 0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 5 1 -0.19 0.01 -0.06 0.05 0.00 0.00 0.02 0.00 -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 -0.02 0.47 -0.09 0.00 0.48 -0.10 8 1 0.08 -0.02 -0.10 -0.20 0.01 -0.44 -0.16 0.00 -0.46 9 6 -0.03 -0.01 0.01 -0.03 0.04 -0.04 0.02 -0.04 0.05 10 1 0.09 -0.02 -0.11 0.20 -0.01 0.44 -0.16 0.00 -0.46 11 1 -0.01 0.12 -0.04 0.02 -0.47 0.09 0.00 0.48 -0.10 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 -0.23 -0.42 -0.08 -0.07 -0.12 -0.03 0.04 0.08 0.02 16 1 -0.41 0.03 -0.11 -0.12 0.01 -0.02 0.08 -0.01 0.01 31 32 33 A A A Frequencies -- 1731.0033 1734.2438 3021.5951 Red. masses -- 4.4505 4.5002 1.0619 Frc consts -- 7.8569 7.9744 5.7122 IR Inten -- 0.0034 18.1202 0.0015 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.12 0.07 -0.22 -0.12 -0.06 0.00 0.00 0.00 2 1 -0.31 0.18 -0.08 0.30 -0.17 0.07 0.00 0.01 0.00 3 1 0.02 -0.33 0.00 -0.02 0.31 0.01 0.00 0.00 0.00 4 6 -0.27 -0.10 -0.08 0.26 0.10 0.08 0.00 0.00 0.00 5 1 0.25 -0.14 0.06 -0.26 0.13 -0.06 0.00 -0.02 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 -0.01 -0.06 0.03 -0.01 0.18 0.16 0.58 8 1 -0.11 0.02 -0.02 0.13 -0.02 0.01 -0.04 -0.32 -0.02 9 6 -0.04 -0.01 -0.01 -0.05 0.00 -0.01 0.01 -0.01 0.05 10 1 0.11 -0.02 0.02 0.14 -0.02 0.01 0.04 0.32 0.02 11 1 -0.10 0.03 0.01 -0.07 0.03 -0.01 -0.18 -0.16 -0.58 12 6 0.26 0.10 0.08 0.27 0.10 0.08 0.00 0.00 0.00 13 1 -0.24 0.13 -0.06 -0.26 0.13 -0.06 0.00 0.02 0.00 14 6 -0.22 -0.12 -0.06 -0.23 -0.12 -0.07 0.00 0.00 0.00 15 1 -0.02 0.32 0.00 -0.03 0.32 0.01 0.00 0.00 0.00 16 1 0.30 -0.17 0.07 0.31 -0.18 0.07 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 3031.2218 3060.0668 3080.0246 Red. masses -- 1.0613 1.0983 1.1025 Frc consts -- 5.7455 6.0593 6.1625 IR Inten -- 53.6223 0.0001 35.8407 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 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.12 -0.01 6 6 -0.01 0.02 -0.04 0.01 0.06 0.02 -0.01 -0.06 -0.03 7 1 0.17 0.15 0.54 -0.09 -0.07 -0.29 0.11 0.08 0.34 8 1 -0.04 -0.38 -0.02 -0.06 -0.63 -0.01 0.06 0.58 0.01 9 6 -0.01 0.02 -0.04 -0.01 -0.06 -0.02 -0.01 -0.06 -0.03 10 1 -0.04 -0.38 -0.02 0.06 0.63 0.01 0.06 0.58 0.01 11 1 0.17 0.16 0.55 0.09 0.07 0.29 0.11 0.08 0.34 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 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 16 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 3135.8435 3136.9308 3155.3899 Red. masses -- 1.0834 1.0834 1.0663 Frc consts -- 6.2769 6.2810 6.2550 IR Inten -- 0.0027 56.1124 14.6938 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 -0.01 2 1 0.00 0.10 0.00 0.00 0.09 0.00 0.01 0.55 0.03 3 1 0.14 -0.09 0.03 0.14 -0.08 0.03 0.34 -0.21 0.08 4 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 5 1 -0.01 0.68 0.03 -0.01 0.66 0.03 0.00 -0.16 -0.01 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 0.00 -0.04 0.00 0.01 0.10 0.00 0.00 -0.01 0.00 11 1 -0.01 -0.01 -0.03 0.02 0.01 0.05 -0.01 0.00 -0.01 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 13 1 0.01 -0.67 -0.03 -0.01 0.67 0.03 0.00 -0.16 -0.01 14 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 -0.01 15 1 -0.14 0.09 -0.03 0.14 -0.09 0.03 0.34 -0.21 0.08 16 1 0.00 -0.10 0.00 0.00 0.09 0.00 0.01 0.55 0.03 40 41 42 A A A Frequencies -- 3155.6481 3233.6594 3233.7931 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2576 6.8725 6.8731 IR Inten -- 0.0004 18.1016 27.4070 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 0.01 -0.01 0.00 -0.05 0.08 -0.01 2 1 -0.01 -0.55 -0.03 0.00 0.06 0.00 -0.03 -0.60 -0.03 3 1 -0.34 0.21 -0.08 -0.07 0.04 -0.02 0.66 -0.38 0.16 4 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.17 0.01 0.00 0.01 0.00 0.00 -0.11 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 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 0.00 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 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.00 -0.17 -0.01 0.00 -0.11 0.00 0.00 -0.01 0.00 14 6 -0.04 -0.03 -0.01 -0.05 0.08 -0.01 -0.01 0.01 0.00 15 1 0.34 -0.21 0.08 0.66 -0.38 0.16 0.07 -0.04 0.02 16 1 0.01 0.55 0.03 -0.03 -0.60 -0.03 0.00 -0.06 0.00 ------------------- - 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 -- 110.877191352.042261373.05423 X 0.99998 0.00352 0.00545 Y -0.00346 0.99993 -0.01158 Z -0.00549 0.01157 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78117 0.06406 0.06308 Rotational constants (GHZ): 16.27694 1.33483 1.31440 Zero-point vibrational energy 374153.4 (Joules/Mol) 89.42482 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.29 116.68 174.80 317.52 501.94 (Kelvin) 567.67 665.16 900.32 963.33 1134.47 1349.72 1350.33 1352.49 1354.47 1441.97 1488.05 1490.35 1500.09 1536.79 1731.18 1799.49 1855.01 1904.09 1926.02 1931.67 1992.32 2120.50 2123.96 2171.49 2192.31 2490.52 2495.19 4347.40 4361.25 4402.75 4431.46 4511.77 4513.34 4539.90 4540.27 4652.51 4652.70 Zero-point correction= 0.142508 (Hartree/Particle) Thermal correction to Energy= 0.149853 Thermal correction to Enthalpy= 0.150797 Thermal correction to Gibbs Free Energy= 0.110938 Sum of electronic and zero-point Energies= -234.469203 Sum of electronic and thermal Energies= -234.461858 Sum of electronic and thermal Enthalpies= -234.460913 Sum of electronic and thermal Free Energies= -234.500772 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.034 25.458 83.889 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.257 19.496 17.937 Vibration 1 0.599 1.966 4.029 Vibration 2 0.600 1.962 3.864 Vibration 3 0.609 1.931 3.077 Vibration 4 0.647 1.810 1.953 Vibration 5 0.726 1.578 1.171 Vibration 6 0.762 1.482 0.983 Vibration 7 0.820 1.334 0.759 Q Log10(Q) Ln(Q) Total Bot 0.937612D-51 -51.027977 -117.496259 Total V=0 0.331735D+15 14.520792 33.435358 Vib (Bot) 0.197524D-63 -63.704381 -146.684757 Vib (Bot) 1 0.276409D+01 0.441552 1.016712 Vib (Bot) 2 0.253897D+01 0.404657 0.931758 Vib (Bot) 3 0.168149D+01 0.225695 0.519682 Vib (Bot) 4 0.896060D+00 -0.047663 -0.109748 Vib (Bot) 5 0.529246D+00 -0.276342 -0.636301 Vib (Bot) 6 0.453542D+00 -0.343382 -0.790667 Vib (Bot) 7 0.367205D+00 -0.435091 -1.001834 Vib (V=0) 0.698856D+02 1.844388 4.246860 Vib (V=0) 1 0.330895D+01 0.519690 1.196631 Vib (V=0) 2 0.308773D+01 0.489640 1.127437 Vib (V=0) 3 0.225426D+01 0.353003 0.812821 Vib (V=0) 4 0.152612D+01 0.183589 0.422729 Vib (V=0) 5 0.122808D+01 0.089227 0.205453 Vib (V=0) 6 0.117506D+01 0.070059 0.161316 Vib (V=0) 7 0.112035D+01 0.049355 0.113645 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162408D+06 5.210606 11.997865 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021843 0.000027731 -0.000032129 2 1 -0.000010021 0.000002816 0.000026668 3 1 0.000001829 -0.000000737 -0.000018434 4 6 0.000042103 -0.000019851 0.000021384 5 1 0.000002665 -0.000000263 0.000021974 6 6 0.000094362 -0.000044555 -0.000135623 7 1 -0.000019990 -0.000007466 0.000027669 8 1 -0.000029086 0.000008512 0.000022415 9 6 -0.000110176 0.000036594 0.000098312 10 1 0.000016760 -0.000007061 -0.000015840 11 1 0.000020009 0.000003333 -0.000023725 12 6 0.000000870 0.000016695 -0.000017752 13 1 -0.000005142 -0.000002704 0.000015968 14 6 -0.000010278 -0.000018635 -0.000027343 15 1 0.000010576 0.000000787 0.000018473 16 1 0.000017361 0.000004804 0.000017982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135623 RMS 0.000037183 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 --- 0.00054 0.00069 0.00135 0.00353 0.01124 Eigenvalues --- 0.01252 0.01452 0.02853 0.02993 0.03448 Eigenvalues --- 0.04583 0.04837 0.06022 0.06189 0.06675 Eigenvalues --- 0.07624 0.08229 0.08785 0.08861 0.11711 Eigenvalues --- 0.13025 0.14217 0.15230 0.17130 0.17256 Eigenvalues --- 0.20256 0.21388 0.24100 0.30964 0.43248 Eigenvalues --- 0.50996 0.58331 0.58616 0.69808 0.74491 Eigenvalues --- 0.81616 0.82348 0.84113 0.95192 0.96775 Eigenvalues --- 1.48125 1.48152 Angle between quadratic step and forces= 73.80 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000015 -0.000038 0.000001 -0.000005 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.66732 -0.00002 0.00000 0.00020 0.00020 5.66752 Y1 -0.38403 0.00003 0.00000 0.00003 0.00003 -0.38401 Z1 0.28447 -0.00003 0.00000 -0.00043 -0.00044 0.28402 X2 5.73829 -0.00001 0.00000 0.00035 0.00035 5.73864 Y2 -2.43676 0.00000 0.00000 0.00004 0.00003 -2.43673 Z2 0.39644 0.00003 0.00000 -0.00048 -0.00049 0.39595 X3 7.41224 0.00000 0.00000 0.00014 0.00014 7.41237 Y3 0.61646 0.00000 0.00000 0.00017 0.00017 0.61662 Z3 0.69996 -0.00002 0.00000 -0.00056 -0.00057 0.69939 X4 3.55166 0.00004 0.00000 -0.00004 -0.00004 3.55162 Y4 0.83373 -0.00002 0.00000 -0.00011 -0.00012 0.83361 Z4 -0.34131 0.00002 0.00000 0.00037 0.00034 -0.34097 X5 3.57241 0.00000 0.00000 -0.00034 -0.00034 3.57207 Y5 2.89516 0.00000 0.00000 -0.00004 -0.00005 2.89510 Z5 -0.42743 0.00002 0.00000 0.00172 0.00169 -0.42573 X6 1.05871 0.00009 0.00000 0.00005 0.00005 1.05876 Y6 -0.40052 -0.00004 0.00000 -0.00008 -0.00010 -0.40061 Z6 -0.92623 -0.00014 0.00000 -0.00018 -0.00021 -0.92644 X7 0.46040 -0.00002 0.00000 -0.00027 -0.00026 0.46014 Y7 0.10146 -0.00001 0.00000 0.00011 0.00009 0.10155 Z7 -2.85213 0.00003 0.00000 0.00007 0.00003 -2.85209 X8 1.27330 -0.00003 0.00000 -0.00054 -0.00054 1.27276 Y8 -2.46394 0.00001 0.00000 -0.00009 -0.00010 -2.46405 Z8 -0.88918 0.00002 0.00000 0.00010 0.00007 -0.88910 X9 -1.05851 -0.00011 0.00000 -0.00024 -0.00025 -1.05876 Y9 0.40047 0.00004 0.00000 0.00010 0.00009 0.40056 Z9 0.92617 0.00010 0.00000 0.00017 0.00013 0.92630 X10 -1.27278 0.00002 0.00000 0.00003 0.00002 -1.27276 Y10 2.46392 -0.00001 0.00000 0.00008 0.00007 2.46399 Z10 0.88923 -0.00002 0.00000 -0.00022 -0.00027 0.88896 X11 -0.46045 0.00002 0.00000 0.00032 0.00031 -0.46014 Y11 -0.10174 0.00000 0.00000 0.00015 0.00013 -0.10161 Z11 2.85205 -0.00002 0.00000 -0.00006 -0.00010 2.85195 X12 -3.55153 0.00000 0.00000 -0.00009 -0.00009 -3.55162 Y12 -0.83361 0.00002 0.00000 -0.00004 -0.00006 -0.83366 Z12 0.34070 -0.00002 0.00000 0.00018 0.00013 0.34082 X13 -3.57179 -0.00001 0.00000 -0.00028 -0.00028 -3.57206 Y13 -2.89513 0.00000 0.00000 -0.00001 -0.00003 -2.89516 Z13 0.42451 0.00002 0.00000 0.00113 0.00107 0.42558 X14 -5.66765 -0.00001 0.00000 0.00012 0.00012 -5.66752 Y14 0.38405 -0.00002 0.00000 -0.00008 -0.00010 0.38395 Z14 -0.28357 -0.00003 0.00000 -0.00053 -0.00059 -0.28416 X15 -7.41238 0.00001 0.00000 0.00000 0.00000 -7.41238 Y15 -0.61670 0.00000 0.00000 0.00004 0.00002 -0.61668 Z15 -0.69937 0.00002 0.00000 -0.00008 -0.00015 -0.69952 X16 -5.73925 0.00002 0.00000 0.00060 0.00060 -5.73865 Y16 2.43675 0.00000 0.00000 -0.00006 -0.00008 2.43667 Z16 -0.39542 0.00002 0.00000 -0.00059 -0.00066 -0.39608 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001695 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-9.602915D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RB3LYP|6-31G(d)|C6H10|WD812|08-Nov -2014|0||# freq b3lyp/6-31g(d) geom=connectivity||631anti2Fcq||0,1|C,2 .99901917,-0.20322247,0.15053454|H,3.03657461,-1.28947973,0.20978596|H ,3.92238595,0.32621399,0.370401|C,1.87945589,0.44118831,-0.18061393|H, 1.89043662,1.5320504,-0.2261839|C,0.56024419,-0.21194387,-0.49014107|H ,0.24363313,0.05369079,-1.50927962|H,0.67379896,-1.3038632,-0.47053138 |C,-0.5601414,0.21191962,0.4901076|H,-0.67352714,1.30385257,0.47055895 |H,-0.24365913,-0.05383939,1.50924214|C,-1.87938814,-0.44112581,0.1802 8848|H,-1.89010768,-1.5320364,0.22464101|C,-2.99918887,0.20323081,-0.1 5005802|H,-3.92246122,-0.32634193,-0.37009043|H,-3.03707911,1.28947337 ,-0.20924925||Version=EM64W-G09RevD.01|State=1-A|HF=-234.6117102|RMSD= 2.453e-009|RMSF=3.718e-005|ZeroPoint=0.1425075|Thermal=0.1498527|Dipol e=0.0000876,0.0000255,-0.0002512|DipoleDeriv=-0.1428678,0.0605818,0.06 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STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 08 12:37:55 2014.