Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4772. 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 14-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\dv1111\Desktop\Physical Comp. lab\C(I) ANTI2_FREQUENCY CAL C for 0K.chk Default route: MaxDisk=10GB -------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity temp=0.001 -------------------------------------------------- 1/10=4,30=1,38=1,57=2,112=-1000/1,3; 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; --------------------- C(i) anti2 new method --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.99808 0.22515 -0.13518 C 1.88112 -0.44553 0.14922 H 3.9234 -0.28381 -0.39201 H 3.03127 1.31301 -0.11767 H 1.89649 -1.5368 0.11672 C 0.5594 0.17858 0.50435 H 0.2436 -0.16068 1.50163 H 0.6682 1.26958 0.56283 C -0.5594 -0.17858 -0.50435 H -0.2436 0.16068 -1.50163 H -0.6682 -1.26958 -0.56283 C -1.88112 0.44553 -0.14922 C -2.99808 -0.22515 0.13518 H -1.89649 1.5368 -0.11672 H -3.9234 0.28381 0.39201 H -3.03127 -1.31301 0.11767 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 2.998075 0.225147 -0.135176 2 6 0 1.881123 -0.445529 0.149215 3 1 0 3.923401 -0.283813 -0.392010 4 1 0 3.031268 1.313008 -0.117673 5 1 0 1.896494 -1.536804 0.116721 6 6 0 0.559400 0.178580 0.504350 7 1 0 0.243603 -0.160676 1.501629 8 1 0 0.668198 1.269577 0.562825 9 6 0 -0.559400 -0.178580 -0.504350 10 1 0 -0.243603 0.160676 -1.501629 11 1 0 -0.668198 -1.269577 -0.562825 12 6 0 -1.881123 0.445529 -0.149215 13 6 0 -2.998075 -0.225147 0.135176 14 1 0 -1.896494 1.536804 -0.116721 15 1 0 -3.923401 0.283813 0.392010 16 1 0 -3.031268 -1.313008 0.117673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333517 0.000000 3 H 1.086845 2.118956 0.000000 4 H 1.088508 2.118140 1.849594 0.000000 5 H 2.093180 1.091867 2.436626 3.076375 0.000000 6 C 2.521567 1.504189 3.511947 2.789977 2.209212 7 H 3.227244 2.142810 4.140283 3.544709 2.558075 8 H 2.646954 2.140992 3.731096 2.459484 3.095722 9 C 3.599293 2.540583 4.485443 3.907333 2.874355 10 H 3.518498 2.758121 4.335060 3.737377 3.174982 11 H 3.982291 2.772200 4.699329 4.533647 2.666615 12 C 4.884193 3.877827 5.855202 4.988497 4.274431 13 C 6.019109 4.884193 6.941772 6.227586 5.067306 14 H 5.067306 4.274431 6.104229 4.932841 4.887568 15 H 6.941772 5.855202 7.906275 7.048861 6.104229 16 H 6.227586 4.988497 7.048861 6.611028 4.932841 6 7 8 9 10 6 C 0.000000 7 H 1.099722 0.000000 8 H 1.097967 1.762741 0.000000 9 C 1.548145 2.160807 2.177847 0.000000 10 H 2.160807 3.059444 2.514560 1.099722 0.000000 11 H 2.177847 2.514560 3.082263 1.097967 1.762741 12 C 2.540583 2.758121 2.772200 1.504189 2.142810 13 C 3.599293 3.518498 3.982291 2.521567 3.227244 14 H 2.874355 3.174982 2.666615 2.209212 2.558075 15 H 4.485443 4.335060 4.699329 3.511947 4.140283 16 H 3.907333 3.737377 4.533647 2.789977 3.544709 11 12 13 14 15 11 H 0.000000 12 C 2.140992 0.000000 13 C 2.646954 1.333517 0.000000 14 H 3.095722 1.091867 2.093180 0.000000 15 H 3.731096 2.118956 1.086845 2.436626 0.000000 16 H 2.459484 2.118140 1.088508 3.076375 1.849594 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 2.998075 0.225147 -0.135176 2 6 0 1.881123 -0.445529 0.149215 3 1 0 3.923401 -0.283813 -0.392010 4 1 0 3.031268 1.313008 -0.117673 5 1 0 1.896494 -1.536804 0.116721 6 6 0 0.559400 0.178580 0.504350 7 1 0 0.243603 -0.160676 1.501629 8 1 0 0.668198 1.269577 0.562825 9 6 0 -0.559400 -0.178580 -0.504350 10 1 0 -0.243603 0.160676 -1.501629 11 1 0 -0.668198 -1.269577 -0.562825 12 6 0 -1.881123 0.445529 -0.149215 13 6 0 -2.998075 -0.225147 0.135176 14 1 0 -1.896494 1.536804 -0.116721 15 1 0 -3.923401 0.283813 0.392010 16 1 0 -3.031268 -1.313008 0.117673 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706407 1.3349191 1.3145434 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 211.4885921182 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) = -234.611702795 A.U. after 13 cycles NFock= 13 Conv=0.22D-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= 7.63D+01 5.71D+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= 1.22D+01 8.81D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 7.99D-01 1.66D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.52D-03 1.14D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.17D-05 7.74D-04. 20 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.39D-08 2.88D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 7.56D-11 9.36D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.10D-13 4.63D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-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 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37743 0.48796 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381 Alpha virt. eigenvalues -- 0.74650 0.76293 0.79363 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18920 1.30465 1.30976 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48764 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98940 1.99924 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59881 2.61735 2.78447 2.78811 2.85132 Alpha virt. eigenvalues -- 2.93619 4.10563 4.12836 4.18607 4.32167 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007037 0.684998 0.365378 0.368722 -0.047490 -0.032351 2 C 0.684998 4.770363 -0.024702 -0.035273 0.367102 0.388354 3 H 0.365378 -0.024702 0.568443 -0.043775 -0.008201 0.004904 4 H 0.368722 -0.035273 -0.043775 0.574896 0.006120 -0.012410 5 H -0.047490 0.367102 -0.008201 0.006120 0.610140 -0.056889 6 C -0.032351 0.388354 0.004904 -0.012410 -0.056889 5.054573 7 H 0.000825 -0.032383 -0.000207 0.000154 -0.001959 0.363102 8 H -0.006777 -0.037936 0.000054 0.007090 0.005400 0.367797 9 C -0.001603 -0.041045 -0.000103 0.000191 -0.002103 0.351923 10 H 0.001655 0.000499 -0.000051 0.000066 -0.000168 -0.043998 11 H 0.000082 -0.002063 0.000005 0.000020 0.004040 -0.038447 12 C -0.000045 0.003961 0.000002 -0.000008 0.000030 -0.041045 13 C -0.000001 -0.000045 0.000000 0.000000 0.000000 -0.001603 14 H 0.000000 0.000030 0.000000 0.000000 0.000006 -0.002103 15 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000103 16 H 0.000000 -0.000008 0.000000 0.000000 0.000000 0.000191 7 8 9 10 11 12 1 C 0.000825 -0.006777 -0.001603 0.001655 0.000082 -0.000045 2 C -0.032383 -0.037936 -0.041045 0.000499 -0.002063 0.003961 3 H -0.000207 0.000054 -0.000103 -0.000051 0.000005 0.000002 4 H 0.000154 0.007090 0.000191 0.000066 0.000020 -0.000008 5 H -0.001959 0.005400 -0.002103 -0.000168 0.004040 0.000030 6 C 0.363102 0.367797 0.351923 -0.043998 -0.038447 -0.041045 7 H 0.596267 -0.035492 -0.043998 0.006300 -0.004591 0.000499 8 H -0.035492 0.597700 -0.038447 -0.004591 0.005352 -0.002063 9 C -0.043998 -0.038447 5.054573 0.363102 0.367797 0.388354 10 H 0.006300 -0.004591 0.363102 0.596267 -0.035492 -0.032383 11 H -0.004591 0.005352 0.367797 -0.035492 0.597700 -0.037936 12 C 0.000499 -0.002063 0.388354 -0.032383 -0.037936 4.770363 13 C 0.001655 0.000082 -0.032351 0.000825 -0.006777 0.684998 14 H -0.000168 0.004040 -0.056889 -0.001959 0.005400 0.367102 15 H -0.000051 0.000005 0.004904 -0.000207 0.000054 -0.024702 16 H 0.000066 0.000020 -0.012410 0.000154 0.007090 -0.035273 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 C -0.000045 0.000030 0.000002 -0.000008 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000006 0.000000 0.000000 6 C -0.001603 -0.002103 -0.000103 0.000191 7 H 0.001655 -0.000168 -0.000051 0.000066 8 H 0.000082 0.004040 0.000005 0.000020 9 C -0.032351 -0.056889 0.004904 -0.012410 10 H 0.000825 -0.001959 -0.000207 0.000154 11 H -0.006777 0.005400 0.000054 0.007090 12 C 0.684998 0.367102 -0.024702 -0.035273 13 C 5.007037 -0.047490 0.365378 0.368722 14 H -0.047490 0.610140 -0.008201 0.006120 15 H 0.365378 -0.008201 0.568443 -0.043775 16 H 0.368722 0.006120 -0.043775 0.574896 Mulliken charges: 1 1 C -0.340432 2 C -0.041853 3 H 0.138252 4 H 0.134207 5 H 0.123974 6 C -0.301896 7 H 0.149982 8 H 0.137767 9 C -0.301896 10 H 0.149982 11 H 0.137767 12 C -0.041853 13 C -0.340432 14 H 0.123974 15 H 0.138252 16 H 0.134207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067973 2 C 0.082120 6 C -0.014148 9 C -0.014148 12 C 0.082120 13 C -0.067973 APT charges: 1 1 C -0.106864 2 C 0.069931 3 H 0.013846 4 H 0.017941 5 H -0.013611 6 C 0.103701 7 H -0.043759 8 H -0.041185 9 C 0.103701 10 H -0.043759 11 H -0.041185 12 C 0.069931 13 C -0.106864 14 H -0.013611 15 H 0.013846 16 H 0.017941 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075076 2 C 0.056320 6 C 0.018757 9 C 0.018757 12 C 0.056320 13 C -0.075076 Electronic spatial extent (au): = 926.1823 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= -38.3818 YY= -35.7636 ZZ= -40.5728 XY= -0.0858 XZ= -1.1518 YZ= -0.1042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1424 YY= 2.4758 ZZ= -2.3334 XY= -0.0858 XZ= -1.1518 YZ= -0.1042 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= -1038.2674 YYYY= -100.1729 ZZZZ= -84.2134 XXXY= -8.1882 XXXZ= -27.9267 YYYX= -0.5153 YYYZ= -0.9528 ZZZX= 0.2341 ZZZY= -2.0403 XXYY= -187.2620 XXZZ= -215.7665 YYZZ= -33.3414 XXYZ= 1.7319 YYXZ= -0.3405 ZZXY= -0.8851 N-N= 2.114885921182D+02 E-N=-9.649438452915D+02 KE= 2.322230942668D+02 Symmetry AG KE= 1.176805827108D+02 Symmetry AU KE= 1.145425115560D+02 Exact polarizability: 93.120 8.572 58.950 -9.524 -1.164 37.812 Approx polarizability: 117.151 19.628 87.971 -15.912 -4.366 53.972 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 --- -18.6225 -11.7130 -0.0011 -0.0011 -0.0005 1.8360 Low frequencies --- 72.7314 80.1450 120.0244 Diagonal vibrational polarizability: 1.5919096 0.9643738 3.7808606 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 -- 72.7314 80.1450 120.0201 Red. masses -- 2.7185 2.6705 2.4714 Frc consts -- 0.0085 0.0101 0.0210 IR Inten -- 0.0185 0.1187 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.22 -0.04 0.18 -0.01 -0.13 0.02 -0.10 2 6 -0.02 0.00 -0.10 0.05 0.00 -0.05 -0.03 -0.04 0.13 3 1 0.07 0.02 0.26 0.02 0.33 -0.10 -0.11 0.07 -0.12 4 1 0.10 0.00 0.45 -0.19 0.18 0.11 -0.23 0.02 -0.27 5 1 -0.07 0.01 -0.32 0.19 0.01 -0.17 0.06 -0.04 0.28 6 6 -0.04 -0.01 -0.13 -0.01 -0.18 0.05 -0.06 -0.09 0.10 7 1 -0.05 -0.03 -0.14 0.05 -0.30 0.03 -0.19 -0.25 0.00 8 1 -0.04 -0.01 -0.10 -0.11 -0.18 0.15 -0.06 -0.10 0.29 9 6 -0.04 -0.01 -0.13 -0.01 -0.18 0.05 0.06 0.09 -0.10 10 1 -0.05 -0.03 -0.14 0.05 -0.30 0.03 0.19 0.25 0.00 11 1 -0.04 -0.01 -0.10 -0.11 -0.18 0.15 0.06 0.10 -0.29 12 6 -0.02 0.00 -0.10 0.05 0.00 -0.05 0.03 0.04 -0.13 13 6 0.05 0.01 0.22 -0.04 0.18 -0.01 0.13 -0.02 0.10 14 1 -0.07 0.01 -0.32 0.19 0.01 -0.17 -0.06 0.04 -0.28 15 1 0.07 0.02 0.26 0.02 0.33 -0.10 0.11 -0.07 0.12 16 1 0.10 0.00 0.45 -0.19 0.18 0.11 0.23 -0.02 0.27 4 5 6 AU AG AG Frequencies -- 219.7752 348.8498 394.2924 Red. masses -- 1.7686 2.4946 1.9800 Frc consts -- 0.0503 0.1789 0.1814 IR Inten -- 0.1592 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.03 0.16 0.01 -0.02 0.08 -0.05 -0.04 2 6 0.04 -0.02 0.10 0.17 -0.01 0.04 -0.03 0.15 0.02 3 1 0.08 0.10 0.27 0.21 -0.01 0.18 -0.08 -0.29 -0.15 4 1 -0.17 0.05 -0.27 0.11 0.01 -0.28 0.38 -0.06 0.01 5 1 0.17 -0.03 0.41 0.29 -0.01 0.29 -0.12 0.15 -0.09 6 6 -0.02 -0.04 -0.13 0.07 -0.08 -0.01 -0.06 0.03 0.08 7 1 -0.10 0.05 -0.13 0.11 -0.22 -0.04 -0.09 -0.17 0.00 8 1 -0.03 -0.03 -0.21 0.05 -0.09 0.16 -0.23 0.04 0.24 9 6 -0.02 -0.04 -0.13 -0.07 0.08 0.01 0.06 -0.03 -0.08 10 1 -0.10 0.05 -0.13 -0.11 0.22 0.04 0.09 0.17 0.00 11 1 -0.03 -0.03 -0.21 -0.05 0.09 -0.16 0.23 -0.04 -0.24 12 6 0.04 -0.02 0.10 -0.17 0.01 -0.04 0.03 -0.15 -0.02 13 6 -0.01 0.04 0.03 -0.16 -0.01 0.02 -0.08 0.05 0.04 14 1 0.17 -0.03 0.41 -0.29 0.01 -0.29 0.12 -0.15 0.09 15 1 0.08 0.10 0.27 -0.21 0.01 -0.18 0.08 0.29 0.15 16 1 -0.17 0.05 -0.27 -0.11 -0.01 0.28 -0.38 0.06 -0.01 7 8 9 AU AG AU Frequencies -- 461.6838 625.6699 669.4081 Red. masses -- 1.9584 1.5572 1.4833 Frc consts -- 0.2459 0.3592 0.3916 IR Inten -- 2.8941 0.0000 20.0239 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 6 0.00 0.13 0.01 0.08 -0.04 0.11 -0.04 -0.01 -0.12 3 1 0.00 -0.26 0.10 -0.05 0.09 -0.49 0.13 0.02 0.47 4 1 0.33 -0.03 -0.18 0.06 0.01 0.31 -0.14 0.00 -0.28 5 1 0.04 0.13 0.10 0.03 -0.03 -0.23 0.01 -0.02 0.21 6 6 -0.10 -0.06 0.00 0.03 0.01 0.04 0.03 0.03 0.05 7 1 -0.06 -0.27 -0.05 -0.09 0.18 0.06 0.18 -0.13 0.04 8 1 -0.29 -0.05 0.18 0.11 0.01 -0.11 0.06 0.02 0.20 9 6 -0.10 -0.06 0.00 -0.03 -0.01 -0.04 0.03 0.03 0.05 10 1 -0.06 -0.27 -0.05 0.09 -0.18 -0.06 0.18 -0.13 0.04 11 1 -0.29 -0.05 0.18 -0.11 -0.01 0.11 0.06 0.02 0.20 12 6 0.00 0.13 0.01 -0.08 0.04 -0.11 -0.04 -0.01 -0.12 13 6 0.10 -0.03 -0.02 -0.03 -0.01 0.03 -0.01 -0.01 0.02 14 1 0.04 0.13 0.10 -0.03 0.03 0.23 0.01 -0.02 0.21 15 1 0.00 -0.26 0.10 0.05 -0.09 0.49 0.13 0.02 0.47 16 1 0.33 -0.03 -0.18 -0.06 -0.01 -0.31 -0.14 0.00 -0.28 10 11 12 AU AU AG Frequencies -- 787.8002 938.1933 938.6556 Red. masses -- 1.2182 2.0455 1.3482 Frc consts -- 0.4455 1.0608 0.6999 IR Inten -- 4.0255 8.8977 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.11 0.03 -0.02 -0.01 -0.01 -0.11 2 6 0.01 -0.01 0.04 -0.06 0.06 0.04 0.02 -0.01 0.02 3 1 0.00 0.06 -0.10 -0.26 -0.36 0.24 0.20 0.08 0.46 4 1 -0.10 -0.01 0.05 0.32 0.01 0.13 0.02 -0.02 0.46 5 1 -0.09 -0.01 0.00 0.04 0.07 -0.02 -0.05 -0.01 0.00 6 6 0.04 0.05 -0.05 0.14 -0.06 -0.04 -0.01 0.03 0.02 7 1 -0.16 -0.39 -0.26 0.16 -0.07 -0.04 -0.02 0.00 0.01 8 1 0.05 0.02 0.46 0.18 -0.07 -0.04 -0.05 0.03 0.04 9 6 0.04 0.05 -0.05 0.14 -0.06 -0.04 0.01 -0.03 -0.02 10 1 -0.16 -0.39 -0.26 0.16 -0.07 -0.04 0.02 0.00 -0.01 11 1 0.05 0.02 0.46 0.18 -0.07 -0.04 0.05 -0.03 -0.04 12 6 0.01 -0.01 0.04 -0.06 0.06 0.04 -0.02 0.01 -0.02 13 6 -0.02 -0.01 0.00 -0.11 0.03 -0.02 0.01 0.01 0.11 14 1 -0.09 -0.01 0.00 0.04 0.07 -0.02 0.05 0.01 0.00 15 1 0.00 0.06 -0.10 -0.26 -0.36 0.24 -0.20 -0.08 -0.46 16 1 -0.10 -0.01 0.05 0.32 0.01 0.13 -0.02 0.02 -0.46 13 14 15 AU AG AG Frequencies -- 940.1168 941.7860 1002.0338 Red. masses -- 1.4020 1.4225 1.8520 Frc consts -- 0.7301 0.7434 1.0956 IR Inten -- 64.7225 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.12 0.06 -0.05 0.02 0.06 0.01 0.00 2 6 -0.03 0.02 -0.03 0.02 -0.02 -0.03 0.02 -0.04 -0.06 3 1 -0.21 -0.09 -0.44 0.21 0.32 -0.16 0.14 0.07 0.15 4 1 -0.04 0.02 -0.47 -0.38 -0.03 -0.06 -0.02 0.02 -0.24 5 1 0.02 0.02 0.01 -0.23 -0.03 0.07 0.14 -0.04 -0.21 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 0.00 0.04 -0.11 -0.01 -0.38 0.30 0.11 8 1 0.05 -0.02 -0.02 -0.19 0.10 0.19 -0.03 -0.02 -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 0.00 -0.04 0.11 0.01 0.38 -0.30 -0.11 11 1 0.05 -0.02 -0.02 0.19 -0.10 -0.19 0.03 0.02 0.22 12 6 -0.03 0.02 -0.03 -0.02 0.02 0.03 -0.02 0.04 0.06 13 6 0.00 0.01 0.12 -0.06 0.05 -0.02 -0.06 -0.01 0.00 14 1 0.02 0.02 0.01 0.23 0.03 -0.07 -0.14 0.04 0.21 15 1 -0.21 -0.09 -0.44 -0.21 -0.32 0.16 -0.14 -0.07 -0.15 16 1 -0.04 0.02 -0.47 0.38 0.03 0.06 0.02 -0.02 0.24 16 17 18 AG AU AG Frequencies -- 1033.7530 1035.9790 1042.7219 Red. masses -- 2.5066 1.0877 1.3180 Frc consts -- 1.5783 0.6878 0.8443 IR Inten -- 0.0000 19.7419 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 0.00 0.01 0.00 0.01 2 6 -0.02 0.01 -0.02 0.02 -0.02 0.05 -0.02 -0.01 -0.09 3 1 -0.03 -0.10 0.25 0.03 -0.05 0.24 -0.05 0.00 -0.18 4 1 0.02 0.02 -0.27 -0.02 0.02 -0.34 0.10 0.00 0.27 5 1 -0.03 0.02 -0.22 -0.05 0.00 -0.54 0.20 -0.02 0.55 6 6 0.15 0.05 0.20 -0.01 0.00 0.01 0.00 0.00 0.07 7 1 0.15 0.16 0.24 -0.11 0.05 -0.01 -0.03 0.09 0.09 8 1 0.35 0.04 0.11 0.08 -0.01 0.03 0.05 0.01 -0.06 9 6 -0.15 -0.05 -0.20 -0.01 0.00 0.01 0.00 0.00 -0.07 10 1 -0.15 -0.16 -0.24 -0.11 0.05 -0.01 0.03 -0.09 -0.09 11 1 -0.35 -0.04 -0.11 0.08 -0.01 0.03 -0.05 -0.01 0.06 12 6 0.02 -0.01 0.02 0.02 -0.02 0.05 0.02 0.01 0.09 13 6 0.03 -0.02 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.01 14 1 0.03 -0.02 0.22 -0.05 0.00 -0.54 -0.20 0.02 -0.55 15 1 0.03 0.10 -0.25 0.03 -0.05 0.24 0.05 0.00 0.18 16 1 -0.02 -0.02 0.27 -0.02 0.02 -0.34 -0.10 0.00 -0.27 19 20 21 AU AG AU Frequencies -- 1067.9428 1203.2116 1250.9473 Red. masses -- 1.3468 2.0979 1.4167 Frc consts -- 0.9050 1.7894 1.3061 IR Inten -- 9.5819 0.0000 0.5903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.01 0.05 -0.05 -0.01 -0.04 0.03 0.01 2 6 0.02 -0.07 -0.04 -0.06 0.13 0.02 0.06 -0.08 0.02 3 1 -0.13 -0.17 -0.01 0.18 0.21 -0.04 -0.13 -0.14 -0.01 4 1 0.29 0.04 0.01 -0.26 -0.04 0.07 0.14 0.02 -0.02 5 1 0.40 -0.07 0.08 -0.29 0.12 0.07 0.07 -0.08 -0.07 6 6 -0.06 0.04 0.02 0.02 -0.15 0.01 -0.03 0.07 -0.02 7 1 -0.30 0.06 -0.04 0.07 0.14 0.12 0.45 -0.11 0.07 8 1 0.27 0.00 0.13 0.24 -0.15 -0.27 -0.42 0.10 0.04 9 6 -0.06 0.04 0.02 -0.02 0.15 -0.01 -0.03 0.07 -0.02 10 1 -0.30 0.06 -0.04 -0.07 -0.14 -0.12 0.45 -0.11 0.07 11 1 0.27 0.00 0.13 -0.24 0.15 0.27 -0.42 0.10 0.04 12 6 0.02 -0.07 -0.04 0.06 -0.13 -0.02 0.06 -0.08 0.02 13 6 -0.01 0.05 0.01 -0.05 0.05 0.01 -0.04 0.03 0.01 14 1 0.40 -0.07 0.08 0.29 -0.12 -0.07 0.07 -0.08 -0.07 15 1 -0.13 -0.17 -0.01 -0.18 -0.21 0.04 -0.13 -0.14 -0.01 16 1 0.29 0.04 0.01 0.26 0.04 -0.07 0.14 0.02 -0.02 22 23 24 AU AG AG Frequencies -- 1288.8407 1323.0252 1339.0621 Red. masses -- 1.2805 1.1077 1.2604 Frc consts -- 1.2532 1.1424 1.3316 IR Inten -- 6.4704 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 0.02 0.03 0.00 0.01 0.07 0.00 2 6 -0.02 0.03 0.04 -0.02 -0.01 -0.01 0.02 -0.06 0.00 3 1 0.06 0.08 -0.06 0.04 0.06 0.00 -0.03 -0.02 0.01 4 1 -0.07 -0.02 0.04 0.14 0.03 -0.04 0.25 0.06 -0.07 5 1 0.18 0.03 -0.07 -0.26 -0.02 0.10 -0.53 -0.08 0.13 6 6 -0.08 0.00 -0.04 0.03 0.02 -0.03 -0.01 -0.04 0.02 7 1 0.44 -0.04 0.11 -0.45 -0.02 -0.20 0.18 0.03 0.11 8 1 0.45 -0.06 0.13 0.35 -0.02 0.15 -0.22 -0.01 -0.14 9 6 -0.08 0.00 -0.04 -0.03 -0.02 0.03 0.01 0.04 -0.02 10 1 0.44 -0.04 0.11 0.45 0.02 0.20 -0.18 -0.03 -0.11 11 1 0.45 -0.06 0.13 -0.35 0.02 -0.15 0.22 0.01 0.14 12 6 -0.02 0.03 0.04 0.02 0.01 0.01 -0.02 0.06 0.00 13 6 0.01 -0.03 -0.01 -0.02 -0.03 0.00 -0.01 -0.07 0.00 14 1 0.18 0.03 -0.07 0.26 0.02 -0.10 0.53 0.08 -0.13 15 1 0.06 0.08 -0.06 -0.04 -0.06 0.00 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 AU AG AG Frequencies -- 1343.1346 1384.1098 1473.7069 Red. masses -- 1.2401 1.4035 1.1813 Frc consts -- 1.3181 1.5841 1.5116 IR Inten -- 1.3918 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.01 0.01 0.01 0.00 -0.01 -0.02 0.00 2 6 0.01 0.06 -0.01 -0.01 -0.02 0.02 -0.07 -0.01 0.02 3 1 -0.03 -0.06 0.02 0.07 0.11 -0.04 0.22 0.41 -0.05 4 1 -0.30 -0.07 0.07 0.14 0.01 -0.01 0.39 -0.02 -0.11 5 1 0.55 0.07 -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 0.01 -0.03 0.41 0.00 0.14 0.01 -0.17 -0.06 8 1 -0.21 0.05 -0.02 0.45 -0.03 0.21 -0.09 0.02 -0.19 9 6 0.03 0.02 0.01 0.12 -0.03 0.02 -0.03 -0.01 -0.01 10 1 -0.07 0.01 -0.03 -0.41 0.00 -0.14 -0.01 0.17 0.06 11 1 -0.21 0.05 -0.02 -0.45 0.03 -0.21 0.09 -0.02 0.19 12 6 0.01 0.06 -0.01 0.01 0.02 -0.02 0.07 0.01 -0.02 13 6 -0.03 -0.07 0.01 -0.01 -0.01 0.00 0.01 0.02 0.00 14 1 0.55 0.07 -0.15 0.00 0.02 -0.01 -0.17 0.01 0.06 15 1 -0.03 -0.06 0.02 -0.07 -0.11 0.04 -0.22 -0.41 0.05 16 1 -0.30 -0.07 0.07 -0.14 -0.01 0.01 -0.39 0.02 0.11 28 29 30 AU AG AU Frequencies -- 1476.2189 1508.5707 1523.2208 Red. masses -- 1.1822 1.1099 1.1069 Frc consts -- 1.5179 1.4882 1.5131 IR Inten -- 1.5100 0.0000 5.6213 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 2 6 0.07 0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 3 1 -0.23 -0.43 0.05 -0.06 -0.13 0.02 0.04 0.08 -0.01 4 1 -0.41 0.02 0.11 -0.12 0.01 0.02 0.08 -0.01 -0.01 5 1 -0.20 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 -0.46 -0.13 0.00 0.47 0.13 8 1 0.08 -0.02 0.10 0.20 0.03 -0.44 -0.16 -0.03 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 -0.02 0.46 0.13 0.00 0.47 0.13 11 1 0.08 -0.02 0.10 -0.20 -0.03 0.44 -0.16 -0.03 0.46 12 6 0.07 0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 13 6 0.02 0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 14 1 -0.20 0.01 0.06 0.05 0.00 0.00 0.02 0.00 0.02 15 1 -0.23 -0.43 0.05 0.06 0.13 -0.02 0.04 0.08 -0.01 16 1 -0.41 0.02 0.11 0.12 -0.01 -0.02 0.08 -0.01 -0.01 31 32 33 AG AU AG Frequencies -- 1730.9545 1734.2470 3021.6915 Red. masses -- 4.4551 4.5026 1.0619 Frc consts -- 7.8646 7.9788 5.7125 IR Inten -- 0.0000 18.1431 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.12 -0.06 -0.22 -0.12 0.06 0.00 0.00 0.00 2 6 -0.26 -0.11 0.07 0.27 0.11 -0.07 0.00 0.00 0.00 3 1 0.02 -0.32 -0.02 -0.03 0.32 0.02 0.00 0.00 0.00 4 1 -0.31 0.17 0.09 0.30 -0.17 -0.08 0.00 -0.01 0.00 5 1 0.25 -0.13 -0.07 -0.26 0.12 0.07 0.00 0.02 0.00 6 6 0.04 0.01 -0.01 -0.05 -0.01 0.01 0.01 -0.01 -0.05 7 1 0.10 -0.03 0.00 -0.07 0.03 0.01 -0.18 -0.20 0.57 8 1 -0.11 0.01 0.02 0.13 -0.02 -0.02 0.04 0.32 0.00 9 6 -0.04 -0.01 0.01 -0.05 -0.01 0.01 -0.01 0.01 0.05 10 1 -0.10 0.03 0.00 -0.07 0.03 0.01 0.18 0.20 -0.57 11 1 0.11 -0.01 -0.02 0.13 -0.02 -0.02 -0.04 -0.32 0.00 12 6 0.26 0.11 -0.07 0.27 0.11 -0.07 0.00 0.00 0.00 13 6 -0.22 -0.12 0.06 -0.22 -0.12 0.06 0.00 0.00 0.00 14 1 -0.25 0.13 0.07 -0.26 0.12 0.07 0.00 -0.02 0.00 15 1 -0.02 0.32 0.02 -0.03 0.32 0.02 0.00 0.00 0.00 16 1 0.31 -0.17 -0.09 0.30 -0.17 -0.08 0.00 0.01 0.00 34 35 36 AU AG AU Frequencies -- 3031.3277 3060.2986 3080.3226 Red. masses -- 1.0613 1.0982 1.1025 Frc consts -- 5.7459 6.0599 6.1635 IR Inten -- 53.6396 0.0000 35.8409 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 6 0.00 0.00 0.00 0.00 0.00 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 1 0.00 -0.01 0.00 0.00 0.01 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 0.00 6 6 0.01 -0.02 -0.05 0.01 0.06 -0.02 -0.01 -0.06 0.03 7 1 -0.17 -0.19 0.54 -0.09 -0.09 0.28 0.10 0.11 -0.34 8 1 0.04 0.38 0.01 -0.06 -0.63 -0.03 0.06 0.58 0.03 9 6 0.01 -0.02 -0.05 -0.01 -0.06 0.02 -0.01 -0.06 0.03 10 1 -0.17 -0.19 0.54 0.09 0.09 -0.28 0.10 0.11 -0.34 11 1 0.04 0.38 0.01 0.06 0.63 0.03 0.06 0.58 0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 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 AG AU AU Frequencies -- 3135.9174 3136.9760 3155.4706 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2773 6.2814 6.2550 IR Inten -- 0.0000 56.0558 14.7172 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 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 3 1 0.14 -0.08 -0.04 0.14 -0.08 -0.04 0.34 -0.20 -0.09 4 1 0.00 0.10 0.00 0.00 0.09 0.00 0.01 0.55 0.01 5 1 -0.01 0.67 0.02 -0.01 0.67 0.02 0.00 -0.16 0.00 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 0.01 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 0.01 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 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 0.01 14 1 0.01 -0.67 -0.02 -0.01 0.67 0.02 0.00 -0.16 0.00 15 1 -0.14 0.08 0.04 0.14 -0.08 -0.04 0.34 -0.20 -0.09 16 1 0.00 -0.10 0.00 0.00 0.09 0.00 0.01 0.55 0.01 40 41 42 AG AG AU Frequencies -- 3155.7295 3233.8927 3233.9196 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2577 6.8734 6.8736 IR Inten -- 0.0000 0.0000 45.4813 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.01 0.04 -0.06 -0.01 -0.04 0.06 0.01 2 6 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 1 -0.34 0.20 0.09 -0.47 0.26 0.13 0.47 -0.26 -0.13 4 1 -0.01 -0.55 -0.01 0.02 0.42 0.01 -0.02 -0.43 -0.01 5 1 0.00 0.17 0.00 0.00 0.08 0.00 0.00 -0.08 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 0.01 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 6 -0.03 -0.03 0.01 -0.04 0.06 0.01 -0.04 0.06 0.01 14 1 0.00 -0.17 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 15 1 0.34 -0.20 -0.09 0.47 -0.26 -0.13 0.47 -0.26 -0.13 16 1 0.01 0.55 0.01 -0.02 -0.42 -0.01 -0.02 -0.43 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 0.001 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.920111351.948031372.90350 X 0.99999 -0.00037 -0.00538 Y 0.00006 0.99831 -0.05817 Z 0.00539 0.05817 0.99829 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78087 0.06407 0.06309 Rotational constants (GHZ): 16.27064 1.33492 1.31454 Zero-point vibrational energy 374110.3 (Joules/Mol) 89.41450 (Kcal/Mol) Vibrational temperatures: 104.64 115.31 172.68 316.21 501.92 (Kelvin) 567.30 664.26 900.20 963.13 1133.47 1349.85 1350.51 1352.62 1355.02 1441.70 1487.34 1490.54 1500.24 1536.53 1731.15 1799.83 1854.35 1903.54 1926.61 1932.47 1991.42 2120.33 2123.95 2170.49 2191.57 2490.45 2495.19 4347.53 4361.40 4403.08 4431.89 4511.88 4513.40 4540.01 4540.39 4652.84 4652.88 Zero-point correction= 0.142491 (Hartree/Particle) Thermal correction to Energy= 0.142491 Thermal correction to Enthalpy= 0.142491 Thermal correction to Gibbs Free Energy= 0.142491 Sum of electronic and zero-point Energies= -234.469212 Sum of electronic and thermal Energies= -234.469212 Sum of electronic and thermal Enthalpies= -234.469212 Sum of electronic and thermal Free Energies= -234.469212 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.415 5.962 -34.245 Electronic 0.000 0.000 0.000 Translational 0.000 2.981 -23.494 Rotational 0.000 2.981 -10.751 Vibrational 89.415 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot -Inf -Inf Total V=0 -9.221290 -21.232806 Vib (Bot) -Inf -Inf Vib (V=0) 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.602158D-06 -6.220290 -14.322746 Rotational 0.997699D-03 -3.001001 -6.910059 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014632 -0.000013163 -0.000005741 2 6 0.000020269 0.000005344 -0.000027195 3 1 0.000009755 0.000006422 0.000009395 4 1 0.000002879 0.000004577 0.000005223 5 1 -0.000008289 -0.000001904 0.000016266 6 6 -0.000014951 0.000015497 0.000036104 7 1 -0.000008412 0.000003639 -0.000002702 8 1 0.000001395 -0.000003978 -0.000008766 9 6 0.000014951 -0.000015497 -0.000036104 10 1 0.000008412 -0.000003639 0.000002702 11 1 -0.000001395 0.000003978 0.000008766 12 6 -0.000020269 -0.000005344 0.000027195 13 6 0.000014632 0.000013163 0.000005741 14 1 0.000008289 0.000001904 -0.000016266 15 1 -0.000009755 -0.000006422 -0.000009395 16 1 -0.000002879 -0.000004577 -0.000005223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036104 RMS 0.000013182 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 --- 0.00052 0.00067 0.00132 0.00351 0.01123 Eigenvalues --- 0.01252 0.01447 0.02851 0.02996 0.03445 Eigenvalues --- 0.04584 0.04837 0.06021 0.06190 0.06673 Eigenvalues --- 0.07622 0.08234 0.08785 0.08858 0.11707 Eigenvalues --- 0.13024 0.14214 0.15229 0.17126 0.17253 Eigenvalues --- 0.20252 0.21386 0.24103 0.30956 0.43226 Eigenvalues --- 0.50991 0.58330 0.58568 0.69746 0.74482 Eigenvalues --- 0.81595 0.82359 0.84113 0.95198 0.96773 Eigenvalues --- 1.48124 1.48145 Angle between quadratic step and forces= 60.46 degrees. ClnCor: largest displacement from symmetrization is 1.16D-11 for atom 15. 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 0.000009 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.66554 -0.00001 0.00000 -0.00009 -0.00009 5.66545 Y1 0.42547 -0.00001 0.00000 -0.00003 -0.00005 0.42542 Z1 -0.25545 -0.00001 0.00000 -0.00014 -0.00019 -0.25563 X2 3.55481 0.00002 0.00000 -0.00004 -0.00004 3.55477 Y2 -0.84193 0.00001 0.00000 -0.00007 -0.00008 -0.84201 Z2 0.28198 -0.00003 0.00000 -0.00010 -0.00014 0.28184 X3 7.41415 0.00001 0.00000 0.00012 0.00011 7.41427 Y3 -0.53633 0.00001 0.00000 0.00020 0.00018 -0.53615 Z3 -0.74079 0.00001 0.00000 0.00011 0.00004 -0.74075 X4 5.72827 0.00000 0.00000 -0.00018 -0.00017 5.72810 Y4 2.48123 0.00000 0.00000 -0.00001 -0.00003 2.48119 Z4 -0.22237 0.00001 0.00000 0.00004 -0.00001 -0.22238 X5 3.58385 -0.00001 0.00000 -0.00014 -0.00015 3.58371 Y5 -2.90414 0.00000 0.00000 -0.00008 -0.00010 -2.90424 Z5 0.22057 0.00002 0.00000 0.00026 0.00023 0.22080 X6 1.05711 -0.00001 0.00000 -0.00004 -0.00003 1.05708 Y6 0.33747 0.00002 0.00000 -0.00003 -0.00003 0.33744 Z6 0.95308 0.00004 0.00000 0.00008 0.00007 0.95315 X7 0.46034 -0.00001 0.00000 -0.00016 -0.00014 0.46021 Y7 -0.30363 0.00000 0.00000 -0.00009 -0.00009 -0.30372 Z7 2.83767 0.00000 0.00000 0.00000 -0.00001 2.83766 X8 1.26271 0.00000 0.00000 0.00002 0.00004 1.26275 Y8 2.39915 0.00000 0.00000 -0.00005 -0.00005 2.39910 Z8 1.06359 -0.00001 0.00000 0.00001 0.00000 1.06359 X9 -1.05711 0.00001 0.00000 0.00004 0.00003 -1.05708 Y9 -0.33747 -0.00002 0.00000 0.00003 0.00003 -0.33744 Z9 -0.95308 -0.00004 0.00000 -0.00008 -0.00007 -0.95315 X10 -0.46034 0.00001 0.00000 0.00016 0.00014 -0.46021 Y10 0.30363 0.00000 0.00000 0.00009 0.00009 0.30372 Z10 -2.83767 0.00000 0.00000 0.00000 0.00001 -2.83766 X11 -1.26271 0.00000 0.00000 -0.00002 -0.00004 -1.26275 Y11 -2.39915 0.00000 0.00000 0.00005 0.00005 -2.39910 Z11 -1.06359 0.00001 0.00000 -0.00001 0.00000 -1.06359 X12 -3.55481 -0.00002 0.00000 0.00004 0.00004 -3.55477 Y12 0.84193 -0.00001 0.00000 0.00007 0.00008 0.84201 Z12 -0.28198 0.00003 0.00000 0.00010 0.00014 -0.28184 X13 -5.66554 0.00001 0.00000 0.00009 0.00009 -5.66545 Y13 -0.42547 0.00001 0.00000 0.00003 0.00005 -0.42542 Z13 0.25545 0.00001 0.00000 0.00014 0.00019 0.25563 X14 -3.58385 0.00001 0.00000 0.00014 0.00015 -3.58371 Y14 2.90414 0.00000 0.00000 0.00008 0.00010 2.90424 Z14 -0.22057 -0.00002 0.00000 -0.00026 -0.00023 -0.22080 X15 -7.41415 -0.00001 0.00000 -0.00012 -0.00011 -7.41427 Y15 0.53633 -0.00001 0.00000 -0.00020 -0.00018 0.53615 Z15 0.74079 -0.00001 0.00000 -0.00011 -0.00004 0.74075 X16 -5.72827 0.00000 0.00000 0.00018 0.00017 -5.72810 Y16 -2.48123 0.00000 0.00000 0.00001 0.00003 -2.48119 Z16 0.22237 -0.00001 0.00000 -0.00004 0.00001 0.22238 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000228 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-1.506937D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RB3LYP|6-31G(d)|C6H10|DV1111|14-Ma r-2014|0||# freq b3lyp/6-31g(d) geom=connectivity temp=0.001||C(i) ant i2 new method||0,1|C,2.998075,0.225147,-0.135176|C,1.881123,-0.445529, 0.149215|H,3.923401,-0.283813,-0.39201|H,3.031268,1.313008,-0.117673|H ,1.896494,-1.536804,0.116721|C,0.5594,0.17858,0.50435|H,0.243603,-0.16 0676,1.501629|H,0.668198,1.269577,0.562825|C,-0.5594,-0.17858,-0.50435 |H,-0.243603,0.160676,-1.501629|H,-0.668198,-1.269577,-0.562825|C,-1.8 81123,0.445529,-0.149215|C,-2.998075,-0.225147,0.135176|H,-1.896494,1. 536804,-0.116721|H,-3.923401,0.283813,0.39201|H,-3.031268,-1.313008,0. 117673||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.6117028|RMSD=2.192 e-009|RMSF=1.318e-005|ZeroPoint=0.1424911|Thermal=0.1424911|Dipole=0., 0.,0.|DipoleDeriv=-0.1427804,-0.0569083,-0.0687903,-0.019336,0.1028548 ,0.0331454,-0.0470925,0.0221233,-0.2806668,0.2089583,0.0207628,-0.0979 778,-0.1473636,0.1397922,0.0019962,-0.1993853,0.0041055,-0.1389581,-0. 0926277,0.0461638,0.0547104,0.0671685,0.007581,-0.0227501,0.0790687,-0 .0141262,0.1265861,0.0476579,0.032947,0.0235964,-0.0145103,-0.1140951, -0.0038094,0.0180471,-0.0137908,0.1202609,0.0040878,-0.0122643,0.02383 4,0.0237469,-0.1413606,-0.0073338,0.0440677,-0.0124184,0.0964395,0.017 4819,0.0076039,0.0149811,0.0659628,0.1219952,-0.0180837,0.0736973,-0.0 23899,0.1716244,-0.0419507,-0.0186965,0.0647209,0.020391,0.0367969,0.0 545312,0.0435719,0.0389549,-0.1261235,-0.0008271,-0.0196084,-0.0150748 ,0.0039407,-0.1535646,-0.0376958,-0.011975,-0.0009492,0.0308375,0.0174 819,0.007604,0.0149811,0.0659628,0.1219952,-0.0180837,0.0736973,-0.023 899,0.1716244,-0.0419506,-0.0186965,0.0647209,0.020391,0.0367969,0.054 5312,0.0435719,0.0389549,-0.1261235,-0.0008271,-0.0196084,-0.0150748,0 .0039407,-0.1535646,-0.0376958,-0.011975,-0.0009492,0.0308375,0.208958 3,0.0207628,-0.0979778,-0.1473635,0.1397922,0.0019962,-0.1993853,0.004 1055,-0.1389581,-0.1427804,-0.0569083,-0.0687903,-0.019336,0.1028549,0 .0331454,-0.0470925,0.0221233,-0.2806668,0.0040878,-0.0122643,0.023834 ,0.0237469,-0.1413606,-0.0073338,0.0440678,-0.0124184,0.0964395,-0.092 6278,0.0461638,0.0547105,0.0671685,0.007581,-0.0227501,0.0790688,-0.01 41262,0.1265861,0.0476579,0.032947,0.0235964,-0.0145103,-0.1140951,-0. 0038094,0.0180471,-0.0137908,0.1202609|Polar=93.1200126,8.5719416,58.9 500734,-9.5235381,-1.1639182,37.8122846|PG=CI [X(C6H10)]|NImag=0||0.76 986690,0.09415328,0.69596101,-0.17483651,-0.01158822,0.14998896,-0.426 75188,-0.19344342,0.09627521,0.72073397,-0.19560498,-0.23314323,0.0480 5996,0.14158242,0.68396381,0.09591604,0.04749557,-0.07168051,-0.144875 64,-0.02438313,0.18963112,-0.25759507,0.11355268,0.06206255,-0.0195578 6,0.01540437,0.00612924,0.27421988,0.11764542,-0.12507373,-0.03322815, -0.01694431,0.01105245,0.00460500,-0.12315717,0.12304418,0.06199192,-0 .03220263,-0.05057222,0.00586015,-0.00370817,0.00106211,-0.06931235,0. 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IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 14 14:51:11 2014.