Entering Link 1 = C:\G09W\l1.exe PID= 2764. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 31-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\nht10\Desktop\module 3\CHAIR631Gfreq.chk --------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity opt=noeigen --------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- Chair631g freq -------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.95034 1.21863 0.2542 H -1.31161 2.14526 -0.19154 H -0.81423 1.29989 1.33118 C -1.4314 0.00001 -0.26017 C -0.95035 -1.21862 0.2542 H -1.82319 0.00001 -1.2779 H -1.31162 -2.14525 -0.19154 H -0.81424 -1.29989 1.33118 C 0.95034 -1.21863 -0.2542 H 1.31161 -2.14526 0.19154 H 0.81423 -1.29989 -1.33119 C 1.4314 -0.00001 0.26017 C 0.95035 1.21862 -0.2542 H 1.82319 -0.00001 1.2779 H 1.31162 2.14525 0.19154 H 0.81424 1.29989 -1.33118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 estimate D2E/DX2 ! ! R2 R(1,3) 1.0886 estimate D2E/DX2 ! ! R3 R(1,4) 1.4075 estimate D2E/DX2 ! ! R4 R(1,13) 1.9675 estimate D2E/DX2 ! ! R5 R(1,15) 2.4452 estimate D2E/DX2 ! ! R6 R(1,16) 2.3736 estimate D2E/DX2 ! ! R7 R(2,13) 2.4452 estimate D2E/DX2 ! ! R8 R(3,13) 2.3736 estimate D2E/DX2 ! ! R9 R(4,5) 1.4075 estimate D2E/DX2 ! ! R10 R(4,6) 1.0905 estimate D2E/DX2 ! ! R11 R(5,7) 1.0899 estimate D2E/DX2 ! ! R12 R(5,8) 1.0886 estimate D2E/DX2 ! ! R13 R(5,9) 1.9675 estimate D2E/DX2 ! ! R14 R(5,10) 2.4452 estimate D2E/DX2 ! ! R15 R(5,11) 2.3736 estimate D2E/DX2 ! ! R16 R(7,9) 2.4452 estimate D2E/DX2 ! ! R17 R(8,9) 2.3736 estimate D2E/DX2 ! ! R18 R(9,10) 1.0899 estimate D2E/DX2 ! ! R19 R(9,11) 1.0886 estimate D2E/DX2 ! ! R20 R(9,12) 1.4075 estimate D2E/DX2 ! ! R21 R(12,13) 1.4075 estimate D2E/DX2 ! ! R22 R(12,14) 1.0905 estimate D2E/DX2 ! ! R23 R(13,15) 1.0899 estimate D2E/DX2 ! ! R24 R(13,16) 1.0886 estimate D2E/DX2 ! ! A1 A(2,1,3) 112.4944 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.2534 estimate D2E/DX2 ! ! A3 A(2,1,15) 88.5076 estimate D2E/DX2 ! ! A4 A(2,1,16) 86.7983 estimate D2E/DX2 ! ! A5 A(3,1,4) 117.9645 estimate D2E/DX2 ! ! A6 A(3,1,15) 83.1889 estimate D2E/DX2 ! ! A7 A(3,1,16) 124.4235 estimate D2E/DX2 ! ! A8 A(4,1,13) 103.6353 estimate D2E/DX2 ! ! A9 A(4,1,15) 129.4132 estimate D2E/DX2 ! ! A10 A(4,1,16) 92.2715 estimate D2E/DX2 ! ! A11 A(15,1,16) 44.126 estimate D2E/DX2 ! ! A12 A(1,4,5) 119.9511 estimate D2E/DX2 ! ! A13 A(1,4,6) 117.6354 estimate D2E/DX2 ! ! A14 A(5,4,6) 117.6354 estimate D2E/DX2 ! ! A15 A(4,5,7) 118.2534 estimate D2E/DX2 ! ! A16 A(4,5,8) 117.9646 estimate D2E/DX2 ! ! A17 A(4,5,9) 103.6352 estimate D2E/DX2 ! ! A18 A(4,5,10) 129.4131 estimate D2E/DX2 ! ! A19 A(4,5,11) 92.2714 estimate D2E/DX2 ! ! A20 A(7,5,8) 112.4945 estimate D2E/DX2 ! ! A21 A(7,5,10) 88.5075 estimate D2E/DX2 ! ! A22 A(7,5,11) 86.7982 estimate D2E/DX2 ! ! A23 A(8,5,10) 83.1888 estimate D2E/DX2 ! ! A24 A(8,5,11) 124.4234 estimate D2E/DX2 ! ! A25 A(10,5,11) 44.126 estimate D2E/DX2 ! ! A26 A(5,9,12) 103.6352 estimate D2E/DX2 ! ! A27 A(7,9,8) 44.126 estimate D2E/DX2 ! ! A28 A(7,9,10) 88.5076 estimate D2E/DX2 ! ! A29 A(7,9,11) 83.1889 estimate D2E/DX2 ! ! A30 A(7,9,12) 129.4132 estimate D2E/DX2 ! ! A31 A(8,9,10) 86.7983 estimate D2E/DX2 ! ! A32 A(8,9,11) 124.4235 estimate D2E/DX2 ! ! A33 A(8,9,12) 92.2715 estimate D2E/DX2 ! ! A34 A(10,9,11) 112.4945 estimate D2E/DX2 ! ! A35 A(10,9,12) 118.2533 estimate D2E/DX2 ! ! A36 A(11,9,12) 117.9645 estimate D2E/DX2 ! ! A37 A(9,12,13) 119.951 estimate D2E/DX2 ! ! A38 A(9,12,14) 117.6354 estimate D2E/DX2 ! ! A39 A(13,12,14) 117.6354 estimate D2E/DX2 ! ! A40 A(1,13,12) 103.6352 estimate D2E/DX2 ! ! A41 A(2,13,3) 44.1259 estimate D2E/DX2 ! ! A42 A(2,13,12) 129.4131 estimate D2E/DX2 ! ! A43 A(2,13,15) 88.5075 estimate D2E/DX2 ! ! A44 A(2,13,16) 83.1888 estimate D2E/DX2 ! ! A45 A(3,13,12) 92.2715 estimate D2E/DX2 ! ! A46 A(3,13,15) 86.7982 estimate D2E/DX2 ! ! A47 A(3,13,16) 124.4234 estimate D2E/DX2 ! ! A48 A(12,13,15) 118.2534 estimate D2E/DX2 ! ! A49 A(12,13,16) 117.9645 estimate D2E/DX2 ! ! A50 A(15,13,16) 112.4945 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 177.5759 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 22.6226 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -41.4311 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 163.6156 estimate D2E/DX2 ! ! D5 D(13,1,4,5) 65.1817 estimate D2E/DX2 ! ! D6 D(13,1,4,6) -89.7715 estimate D2E/DX2 ! ! D7 D(15,1,4,5) 63.7876 estimate D2E/DX2 ! ! D8 D(15,1,4,6) -91.1657 estimate D2E/DX2 ! ! D9 D(16,1,4,5) 89.991 estimate D2E/DX2 ! ! D10 D(16,1,4,6) -64.9623 estimate D2E/DX2 ! ! D11 D(4,1,13,12) -54.0215 estimate D2E/DX2 ! ! D12 D(1,4,5,7) -177.5757 estimate D2E/DX2 ! ! D13 D(1,4,5,8) 41.431 estimate D2E/DX2 ! ! D14 D(1,4,5,9) -65.1817 estimate D2E/DX2 ! ! D15 D(1,4,5,10) -63.7876 estimate D2E/DX2 ! ! D16 D(1,4,5,11) -89.9909 estimate D2E/DX2 ! ! D17 D(6,4,5,7) -22.6224 estimate D2E/DX2 ! ! D18 D(6,4,5,8) -163.6157 estimate D2E/DX2 ! ! D19 D(6,4,5,9) 89.7715 estimate D2E/DX2 ! ! D20 D(6,4,5,10) 91.1657 estimate D2E/DX2 ! ! D21 D(6,4,5,11) 64.9624 estimate D2E/DX2 ! ! D22 D(4,5,9,12) 54.0215 estimate D2E/DX2 ! ! D23 D(5,9,12,13) -65.1818 estimate D2E/DX2 ! ! D24 D(5,9,12,14) 89.7715 estimate D2E/DX2 ! ! D25 D(7,9,12,13) -63.7877 estimate D2E/DX2 ! ! D26 D(7,9,12,14) 91.1656 estimate D2E/DX2 ! ! D27 D(8,9,12,13) -89.991 estimate D2E/DX2 ! ! D28 D(8,9,12,14) 64.9623 estimate D2E/DX2 ! ! D29 D(10,9,12,13) -177.5759 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -22.6226 estimate D2E/DX2 ! ! D31 D(11,9,12,13) 41.4311 estimate D2E/DX2 ! ! D32 D(11,9,12,14) -163.6156 estimate D2E/DX2 ! ! D33 D(9,12,13,1) 65.1818 estimate D2E/DX2 ! ! D34 D(9,12,13,2) 63.7877 estimate D2E/DX2 ! ! D35 D(9,12,13,3) 89.991 estimate D2E/DX2 ! ! D36 D(9,12,13,15) 177.5758 estimate D2E/DX2 ! ! D37 D(9,12,13,16) -41.4309 estimate D2E/DX2 ! ! D38 D(14,12,13,1) -89.7716 estimate D2E/DX2 ! ! D39 D(14,12,13,2) -91.1657 estimate D2E/DX2 ! ! D40 D(14,12,13,3) -64.9624 estimate D2E/DX2 ! ! D41 D(14,12,13,15) 22.6225 estimate D2E/DX2 ! ! D42 D(14,12,13,16) 163.6157 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950342 1.218629 0.254201 2 1 0 -1.311605 2.145263 -0.191536 3 1 0 -0.814234 1.299892 1.331184 4 6 0 -1.431401 0.000006 -0.260172 5 6 0 -0.950353 -1.218621 0.254202 6 1 0 -1.823190 0.000007 -1.277903 7 1 0 -1.311622 -2.145252 -0.191537 8 1 0 -0.814244 -1.299886 1.331184 9 6 0 0.950342 -1.218629 -0.254202 10 1 0 1.311605 -2.145263 0.191536 11 1 0 0.814234 -1.299892 -1.331185 12 6 0 1.431401 -0.000006 0.260172 13 6 0 0.950353 1.218621 -0.254202 14 1 0 1.823190 -0.000007 1.277903 15 1 0 1.311622 2.145252 0.191536 16 1 0 0.814244 1.299885 -1.331184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089882 0.000000 3 H 1.088587 1.811272 0.000000 4 C 1.407494 2.149695 2.145463 0.000000 5 C 2.437250 3.412463 2.742504 1.407494 0.000000 6 H 2.143419 2.458462 3.084644 1.090539 2.143419 7 H 3.412463 4.290515 3.799354 2.149695 1.089882 8 H 2.742505 3.799355 2.599778 2.145464 1.088586 9 C 3.132299 4.054146 3.459787 2.675408 1.967515 10 H 4.054146 5.043470 4.205601 3.511453 2.445209 11 H 3.459787 4.205602 4.061895 2.807077 2.373568 12 C 2.675408 3.511453 2.807076 2.909707 2.675408 13 C 1.967515 2.445209 2.373567 2.675408 3.132301 14 H 3.197737 4.072883 2.940847 3.599727 3.197737 15 H 2.445207 2.651050 2.555914 3.511452 4.054146 16 H 2.373565 2.555914 3.120920 2.807076 3.459787 6 7 8 9 10 6 H 0.000000 7 H 2.458461 0.000000 8 H 3.084644 1.811272 0.000000 9 C 3.197736 2.445207 2.373566 0.000000 10 H 4.072883 2.651050 2.555913 1.089883 0.000000 11 H 2.940847 2.555914 3.120921 1.088587 1.811273 12 C 3.599727 3.511452 2.807076 1.407494 2.149695 13 C 3.197737 4.054146 3.459787 2.437250 3.412463 14 H 4.452890 4.072883 2.940847 2.143420 2.458462 15 H 4.072883 5.043469 4.205601 3.412463 4.290515 16 H 2.940847 4.205600 4.061894 2.742504 3.799354 11 12 13 14 15 11 H 0.000000 12 C 2.145464 0.000000 13 C 2.742504 1.407494 0.000000 14 H 3.084645 1.090539 2.143419 0.000000 15 H 3.799354 2.149695 1.089882 2.458461 0.000000 16 H 2.599777 2.145463 1.088586 3.084644 1.811272 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 -0.950342 1.218629 0.254201 2 1 0 -1.311605 2.145263 -0.191536 3 1 0 -0.814234 1.299892 1.331184 4 6 0 -1.431401 0.000006 -0.260172 5 6 0 -0.950353 -1.218621 0.254202 6 1 0 -1.823190 0.000007 -1.277903 7 1 0 -1.311622 -2.145252 -0.191537 8 1 0 -0.814244 -1.299886 1.331184 9 6 0 0.950342 -1.218629 -0.254201 10 1 0 1.311605 -2.145263 0.191536 11 1 0 0.814234 -1.299892 -1.331184 12 6 0 1.431401 -0.000006 0.260172 13 6 0 0.950353 1.218621 -0.254202 14 1 0 1.823190 -0.000007 1.277903 15 1 0 1.311622 2.145252 0.191537 16 1 0 0.814244 1.299886 -1.331184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148365 4.0709471 2.4592823 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6287922253 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state of the initial guess is 1-AG. 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. Keep R1 ints in memory in canonical form, NReq=19758159. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556983028 A.U. after 12 cycles Convg = 0.3850D-08 -V/T = 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97655 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24484 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40546 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80933 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09170 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092115 0.359563 0.375396 0.552865 -0.047611 -0.053272 2 H 0.359563 0.577365 -0.041723 -0.028095 0.005478 -0.007270 3 H 0.375396 -0.041723 0.575623 -0.033089 -0.008052 0.005619 4 C 0.552865 -0.028095 -0.033089 4.831598 0.552865 0.377857 5 C -0.047611 0.005478 -0.008052 0.552865 5.092114 -0.053272 6 H -0.053272 -0.007270 0.005619 0.377857 -0.053272 0.616933 7 H 0.005478 -0.000204 -0.000122 -0.028095 0.359563 -0.007270 8 H -0.008052 -0.000122 0.004809 -0.033089 0.375396 0.005619 9 C -0.021659 0.000565 -0.000150 -0.040063 0.148788 -0.001121 10 H 0.000565 -0.000002 -0.000044 0.002173 -0.009393 -0.000048 11 H -0.000150 -0.000044 0.000066 -0.007663 -0.023418 0.001524 12 C -0.040063 0.002173 -0.007663 -0.055274 -0.040063 -0.000547 13 C 0.148788 -0.009393 -0.023418 -0.040063 -0.021659 -0.001121 14 H -0.001121 -0.000048 0.001524 -0.000547 -0.001121 0.000027 15 H -0.009393 -0.000788 -0.002091 0.002173 0.000565 -0.000048 16 H -0.023418 -0.002091 0.002412 -0.007663 -0.000150 0.001524 7 8 9 10 11 12 1 C 0.005478 -0.008052 -0.021659 0.000565 -0.000150 -0.040063 2 H -0.000204 -0.000122 0.000565 -0.000002 -0.000044 0.002173 3 H -0.000122 0.004809 -0.000150 -0.000044 0.000066 -0.007663 4 C -0.028095 -0.033089 -0.040063 0.002173 -0.007663 -0.055274 5 C 0.359563 0.375396 0.148788 -0.009393 -0.023418 -0.040063 6 H -0.007270 0.005619 -0.001121 -0.000048 0.001524 -0.000547 7 H 0.577365 -0.041723 -0.009393 -0.000788 -0.002091 0.002173 8 H -0.041723 0.575623 -0.023418 -0.002091 0.002412 -0.007663 9 C -0.009393 -0.023418 5.092115 0.359563 0.375396 0.552865 10 H -0.000788 -0.002091 0.359563 0.577365 -0.041723 -0.028095 11 H -0.002091 0.002412 0.375396 -0.041723 0.575623 -0.033089 12 C 0.002173 -0.007663 0.552865 -0.028095 -0.033089 4.831598 13 C 0.000565 -0.000150 -0.047611 0.005478 -0.008052 0.552865 14 H -0.000048 0.001524 -0.053272 -0.007270 0.005619 0.377857 15 H -0.000002 -0.000044 0.005478 -0.000204 -0.000122 -0.028095 16 H -0.000044 0.000066 -0.008052 -0.000122 0.004809 -0.033089 13 14 15 16 1 C 0.148788 -0.001121 -0.009393 -0.023418 2 H -0.009393 -0.000048 -0.000788 -0.002091 3 H -0.023418 0.001524 -0.002091 0.002412 4 C -0.040063 -0.000547 0.002173 -0.007663 5 C -0.021659 -0.001121 0.000565 -0.000150 6 H -0.001121 0.000027 -0.000048 0.001524 7 H 0.000565 -0.000048 -0.000002 -0.000044 8 H -0.000150 0.001524 -0.000044 0.000066 9 C -0.047611 -0.053272 0.005478 -0.008052 10 H 0.005478 -0.007270 -0.000204 -0.000122 11 H -0.008052 0.005619 -0.000122 0.004809 12 C 0.552865 0.377857 -0.028095 -0.033089 13 C 5.092114 -0.053272 0.359563 0.375396 14 H -0.053272 0.616933 -0.007270 0.005619 15 H 0.359563 -0.007270 0.577365 -0.041723 16 H 0.375396 0.005619 -0.041723 0.575623 Mulliken atomic charges: 1 1 C -0.330029 2 H 0.144637 3 H 0.150902 4 C -0.045886 5 C -0.330028 6 H 0.114867 7 H 0.144637 8 H 0.150902 9 C -0.330029 10 H 0.144637 11 H 0.150902 12 C -0.045886 13 C -0.330028 14 H 0.114867 15 H 0.144637 16 H 0.150902 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034491 4 C 0.068981 5 C -0.034490 9 C -0.034491 12 C 0.068981 13 C -0.034490 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.0572 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= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7137 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 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= -386.0121 YYYY= -319.8152 ZZZZ= -91.2950 XXXY= 0.0002 XXXZ= 10.2052 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4067 XXZZ= -73.1118 YYZZ= -70.6275 XXYZ= 0.0000 YYXZ= 3.3161 ZZXY= 0.0000 N-N= 2.306287922253D+02 E-N=-1.003392779934D+03 KE= 2.321957723574D+02 Symmetry AG KE= 1.145627761268D+02 Symmetry AU KE= 1.176329962307D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000619 0.000029090 0.000011719 2 1 0.000001232 -0.000004934 -0.000000528 3 1 -0.000004193 -0.000000097 -0.000003640 4 6 -0.000012150 -0.000000079 -0.000037131 5 6 0.000000872 -0.000029250 0.000010874 6 1 0.000004277 0.000000020 0.000007847 7 1 0.000001162 0.000005069 -0.000000300 8 1 -0.000004315 0.000000108 -0.000003191 9 6 -0.000000619 -0.000029090 -0.000011719 10 1 -0.000001232 0.000004934 0.000000528 11 1 0.000004193 0.000000097 0.000003640 12 6 0.000012150 0.000000079 0.000037131 13 6 -0.000000872 0.000029250 -0.000010874 14 1 -0.000004277 -0.000000020 -0.000007847 15 1 -0.000001162 -0.000005069 0.000000300 16 1 0.000004315 -0.000000108 0.000003191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037131 RMS 0.000012379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026858 RMS 0.000005355 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02048 0.02068 0.03003 0.03068 0.03814 Eigenvalues --- 0.04313 0.04990 0.05279 0.05295 0.05464 Eigenvalues --- 0.05690 0.06399 0.06631 0.07861 0.08388 Eigenvalues --- 0.09902 0.10708 0.10752 0.12686 0.13780 Eigenvalues --- 0.13929 0.14171 0.14561 0.14867 0.15091 Eigenvalues --- 0.15323 0.15464 0.18057 0.27108 0.27115 Eigenvalues --- 0.29298 0.29660 0.29938 0.30577 0.30984 Eigenvalues --- 0.31732 0.34750 0.34750 0.39392 0.42006 Eigenvalues --- 0.44401 0.44401 RFO step: Lambda= 0.00000000D+00 EMin= 2.04760944D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.02D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05958 0.00000 0.00000 -0.00001 -0.00001 2.05956 R2 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R3 2.65978 0.00003 0.00000 0.00006 0.00006 2.65984 R4 3.71806 0.00000 0.00000 0.00003 0.00003 3.71809 R5 4.62077 0.00000 0.00000 0.00002 0.00002 4.62079 R6 4.48539 0.00000 0.00000 0.00003 0.00003 4.48542 R7 4.62078 0.00000 0.00000 0.00001 0.00001 4.62079 R8 4.48539 0.00000 0.00000 0.00003 0.00003 4.48542 R9 2.65978 0.00003 0.00000 0.00006 0.00006 2.65984 R10 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R11 2.05958 0.00000 0.00000 -0.00001 -0.00001 2.05956 R12 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R13 3.71806 0.00000 0.00000 0.00003 0.00003 3.71809 R14 4.62078 0.00000 0.00000 0.00001 0.00001 4.62079 R15 4.48539 0.00000 0.00000 0.00003 0.00003 4.48542 R16 4.62077 0.00000 0.00000 0.00002 0.00002 4.62079 R17 4.48539 0.00000 0.00000 0.00003 0.00003 4.48542 R18 2.05958 0.00000 0.00000 -0.00001 -0.00001 2.05956 R19 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R20 2.65978 0.00003 0.00000 0.00006 0.00006 2.65984 R21 2.65978 0.00003 0.00000 0.00006 0.00006 2.65984 R22 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R23 2.05958 0.00000 0.00000 -0.00001 -0.00001 2.05956 R24 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 A1 1.96340 0.00000 0.00000 0.00000 0.00000 1.96340 A2 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 A3 1.54475 0.00000 0.00000 0.00001 0.00001 1.54475 A4 1.51492 0.00000 0.00000 0.00000 0.00000 1.51492 A5 2.05887 0.00000 0.00000 0.00000 0.00000 2.05887 A6 1.45192 0.00000 0.00000 0.00001 0.00001 1.45192 A7 2.17160 0.00000 0.00000 0.00000 0.00000 2.17160 A8 1.80878 0.00000 0.00000 -0.00001 -0.00001 1.80877 A9 2.25869 0.00000 0.00000 -0.00002 -0.00002 2.25867 A10 1.61044 0.00000 0.00000 -0.00001 -0.00001 1.61044 A11 0.77014 0.00000 0.00000 -0.00001 -0.00001 0.77014 A12 2.09354 0.00000 0.00000 0.00001 0.00001 2.09355 A13 2.05312 0.00000 0.00000 0.00000 0.00000 2.05313 A14 2.05312 0.00000 0.00000 0.00000 0.00000 2.05313 A15 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 A16 2.05887 0.00000 0.00000 0.00000 0.00000 2.05887 A17 1.80878 0.00000 0.00000 -0.00001 -0.00001 1.80877 A18 2.25868 0.00000 0.00000 -0.00002 -0.00002 2.25867 A19 1.61044 0.00000 0.00000 -0.00001 -0.00001 1.61044 A20 1.96340 0.00000 0.00000 0.00000 0.00000 1.96340 A21 1.54475 0.00000 0.00000 0.00001 0.00001 1.54475 A22 1.51491 0.00000 0.00000 0.00000 0.00000 1.51491 A23 1.45192 0.00000 0.00000 0.00001 0.00001 1.45192 A24 2.17160 0.00000 0.00000 0.00000 0.00000 2.17160 A25 0.77014 0.00000 0.00000 -0.00001 -0.00001 0.77014 A26 1.80878 0.00000 0.00000 -0.00001 -0.00001 1.80877 A27 0.77014 0.00000 0.00000 -0.00001 -0.00001 0.77014 A28 1.54475 0.00000 0.00000 0.00001 0.00001 1.54475 A29 1.45192 0.00000 0.00000 0.00001 0.00001 1.45192 A30 2.25869 0.00000 0.00000 -0.00002 -0.00002 2.25867 A31 1.51492 0.00000 0.00000 0.00000 0.00000 1.51492 A32 2.17160 0.00000 0.00000 0.00000 0.00000 2.17160 A33 1.61044 0.00000 0.00000 -0.00001 -0.00001 1.61044 A34 1.96340 0.00000 0.00000 0.00000 0.00000 1.96340 A35 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 A36 2.05887 0.00000 0.00000 0.00000 0.00000 2.05887 A37 2.09354 0.00000 0.00000 0.00001 0.00001 2.09355 A38 2.05312 0.00000 0.00000 0.00000 0.00000 2.05313 A39 2.05312 0.00000 0.00000 0.00000 0.00000 2.05313 A40 1.80878 0.00000 0.00000 -0.00001 -0.00001 1.80877 A41 0.77014 0.00000 0.00000 -0.00001 -0.00001 0.77014 A42 2.25868 0.00000 0.00000 -0.00002 -0.00002 2.25867 A43 1.54475 0.00000 0.00000 0.00001 0.00001 1.54475 A44 1.45192 0.00000 0.00000 0.00001 0.00001 1.45192 A45 1.61044 0.00000 0.00000 -0.00001 -0.00001 1.61044 A46 1.51491 0.00000 0.00000 0.00000 0.00000 1.51491 A47 2.17160 0.00000 0.00000 0.00000 0.00000 2.17160 A48 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 A49 2.05887 0.00000 0.00000 0.00000 0.00000 2.05887 A50 1.96340 0.00000 0.00000 0.00000 0.00000 1.96340 D1 3.09928 0.00000 0.00000 0.00001 0.00001 3.09929 D2 0.39484 0.00000 0.00000 -0.00003 -0.00003 0.39481 D3 -0.72311 0.00000 0.00000 0.00001 0.00001 -0.72309 D4 2.85563 0.00000 0.00000 -0.00002 -0.00002 2.85561 D5 1.13764 0.00000 0.00000 0.00002 0.00002 1.13765 D6 -1.56681 0.00000 0.00000 -0.00002 -0.00002 -1.56683 D7 1.11330 0.00000 0.00000 0.00001 0.00001 1.11332 D8 -1.59114 0.00000 0.00000 -0.00002 -0.00002 -1.59117 D9 1.57064 0.00000 0.00000 0.00001 0.00001 1.57065 D10 -1.13381 0.00000 0.00000 -0.00003 -0.00003 -1.13383 D11 -0.94285 0.00000 0.00000 0.00000 0.00000 -0.94285 D12 -3.09928 0.00000 0.00000 -0.00001 -0.00001 -3.09929 D13 0.72311 0.00000 0.00000 -0.00001 -0.00001 0.72309 D14 -1.13764 0.00000 0.00000 -0.00002 -0.00002 -1.13765 D15 -1.11330 0.00000 0.00000 -0.00001 -0.00001 -1.11332 D16 -1.57064 0.00000 0.00000 -0.00001 -0.00001 -1.57065 D17 -0.39484 0.00000 0.00000 0.00003 0.00003 -0.39481 D18 -2.85563 0.00000 0.00000 0.00002 0.00002 -2.85561 D19 1.56681 0.00000 0.00000 0.00002 0.00002 1.56683 D20 1.59114 0.00000 0.00000 0.00003 0.00003 1.59117 D21 1.13381 0.00000 0.00000 0.00003 0.00003 1.13383 D22 0.94285 0.00000 0.00000 0.00000 0.00000 0.94285 D23 -1.13764 0.00000 0.00000 -0.00002 -0.00002 -1.13765 D24 1.56681 0.00000 0.00000 0.00002 0.00002 1.56683 D25 -1.11330 0.00000 0.00000 -0.00001 -0.00001 -1.11332 D26 1.59114 0.00000 0.00000 0.00002 0.00002 1.59117 D27 -1.57064 0.00000 0.00000 -0.00001 -0.00001 -1.57065 D28 1.13381 0.00000 0.00000 0.00003 0.00003 1.13383 D29 -3.09928 0.00000 0.00000 -0.00001 -0.00001 -3.09929 D30 -0.39484 0.00000 0.00000 0.00003 0.00003 -0.39481 D31 0.72311 0.00000 0.00000 -0.00001 -0.00001 0.72309 D32 -2.85563 0.00000 0.00000 0.00002 0.00002 -2.85561 D33 1.13764 0.00000 0.00000 0.00002 0.00002 1.13765 D34 1.11330 0.00000 0.00000 0.00001 0.00001 1.11332 D35 1.57064 0.00000 0.00000 0.00001 0.00001 1.57065 D36 3.09928 0.00000 0.00000 0.00001 0.00001 3.09929 D37 -0.72311 0.00000 0.00000 0.00001 0.00001 -0.72309 D38 -1.56681 0.00000 0.00000 -0.00002 -0.00002 -1.56683 D39 -1.59114 0.00000 0.00000 -0.00003 -0.00003 -1.59117 D40 -1.13381 0.00000 0.00000 -0.00003 -0.00003 -1.13383 D41 0.39484 0.00000 0.00000 -0.00003 -0.00003 0.39481 D42 2.85563 0.00000 0.00000 -0.00002 -0.00002 2.85561 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000064 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-4.284241D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,13) 1.9675 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4452 -DE/DX = 0.0 ! ! R6 R(1,16) 2.3736 -DE/DX = 0.0 ! ! R7 R(2,13) 2.4452 -DE/DX = 0.0 ! ! R8 R(3,13) 2.3736 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4075 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R13 R(5,9) 1.9675 -DE/DX = 0.0 ! ! R14 R(5,10) 2.4452 -DE/DX = 0.0 ! ! R15 R(5,11) 2.3736 -DE/DX = 0.0 ! ! R16 R(7,9) 2.4452 -DE/DX = 0.0 ! ! R17 R(8,9) 2.3736 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R20 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4075 -DE/DX = 0.0 ! ! R22 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R23 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4944 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2534 -DE/DX = 0.0 ! ! A3 A(2,1,15) 88.5076 -DE/DX = 0.0 ! ! A4 A(2,1,16) 86.7983 -DE/DX = 0.0 ! ! A5 A(3,1,4) 117.9645 -DE/DX = 0.0 ! ! A6 A(3,1,15) 83.1889 -DE/DX = 0.0 ! ! A7 A(3,1,16) 124.4235 -DE/DX = 0.0 ! ! A8 A(4,1,13) 103.6353 -DE/DX = 0.0 ! ! A9 A(4,1,15) 129.4132 -DE/DX = 0.0 ! ! A10 A(4,1,16) 92.2715 -DE/DX = 0.0 ! ! A11 A(15,1,16) 44.126 -DE/DX = 0.0 ! ! A12 A(1,4,5) 119.9511 -DE/DX = 0.0 ! ! A13 A(1,4,6) 117.6354 -DE/DX = 0.0 ! ! A14 A(5,4,6) 117.6354 -DE/DX = 0.0 ! ! A15 A(4,5,7) 118.2534 -DE/DX = 0.0 ! ! A16 A(4,5,8) 117.9646 -DE/DX = 0.0 ! ! A17 A(4,5,9) 103.6352 -DE/DX = 0.0 ! ! A18 A(4,5,10) 129.4131 -DE/DX = 0.0 ! ! A19 A(4,5,11) 92.2715 -DE/DX = 0.0 ! ! A20 A(7,5,8) 112.4945 -DE/DX = 0.0 ! ! A21 A(7,5,10) 88.5075 -DE/DX = 0.0 ! ! A22 A(7,5,11) 86.7982 -DE/DX = 0.0 ! ! A23 A(8,5,10) 83.1888 -DE/DX = 0.0 ! ! A24 A(8,5,11) 124.4234 -DE/DX = 0.0 ! ! A25 A(10,5,11) 44.1259 -DE/DX = 0.0 ! ! A26 A(5,9,12) 103.6353 -DE/DX = 0.0 ! ! A27 A(7,9,8) 44.126 -DE/DX = 0.0 ! ! A28 A(7,9,10) 88.5076 -DE/DX = 0.0 ! ! A29 A(7,9,11) 83.1889 -DE/DX = 0.0 ! ! A30 A(7,9,12) 129.4132 -DE/DX = 0.0 ! ! A31 A(8,9,10) 86.7983 -DE/DX = 0.0 ! ! A32 A(8,9,11) 124.4235 -DE/DX = 0.0 ! ! A33 A(8,9,12) 92.2715 -DE/DX = 0.0 ! ! A34 A(10,9,11) 112.4944 -DE/DX = 0.0 ! ! A35 A(10,9,12) 118.2534 -DE/DX = 0.0 ! ! A36 A(11,9,12) 117.9645 -DE/DX = 0.0 ! ! A37 A(9,12,13) 119.9511 -DE/DX = 0.0 ! ! A38 A(9,12,14) 117.6354 -DE/DX = 0.0 ! ! A39 A(13,12,14) 117.6354 -DE/DX = 0.0 ! ! A40 A(1,13,12) 103.6352 -DE/DX = 0.0 ! ! A41 A(2,13,3) 44.1259 -DE/DX = 0.0 ! ! A42 A(2,13,12) 129.4131 -DE/DX = 0.0 ! ! A43 A(2,13,15) 88.5075 -DE/DX = 0.0 ! ! A44 A(2,13,16) 83.1888 -DE/DX = 0.0 ! ! A45 A(3,13,12) 92.2715 -DE/DX = 0.0 ! ! A46 A(3,13,15) 86.7982 -DE/DX = 0.0 ! ! A47 A(3,13,16) 124.4234 -DE/DX = 0.0 ! ! A48 A(12,13,15) 118.2534 -DE/DX = 0.0 ! ! A49 A(12,13,16) 117.9646 -DE/DX = 0.0 ! ! A50 A(15,13,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.5759 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 22.6226 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -41.4311 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 163.6156 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) 65.1818 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) -89.7715 -DE/DX = 0.0 ! ! D7 D(15,1,4,5) 63.7876 -DE/DX = 0.0 ! ! D8 D(15,1,4,6) -91.1657 -DE/DX = 0.0 ! ! D9 D(16,1,4,5) 89.991 -DE/DX = 0.0 ! ! D10 D(16,1,4,6) -64.9623 -DE/DX = 0.0 ! ! D11 D(4,1,13,12) -54.0215 -DE/DX = 0.0 ! ! D12 D(1,4,5,7) -177.5757 -DE/DX = 0.0 ! ! D13 D(1,4,5,8) 41.431 -DE/DX = 0.0 ! ! D14 D(1,4,5,9) -65.1817 -DE/DX = 0.0 ! ! D15 D(1,4,5,10) -63.7876 -DE/DX = 0.0 ! ! D16 D(1,4,5,11) -89.9909 -DE/DX = 0.0 ! ! D17 D(6,4,5,7) -22.6224 -DE/DX = 0.0 ! ! D18 D(6,4,5,8) -163.6157 -DE/DX = 0.0 ! ! D19 D(6,4,5,9) 89.7716 -DE/DX = 0.0 ! ! D20 D(6,4,5,10) 91.1656 -DE/DX = 0.0 ! ! D21 D(6,4,5,11) 64.9624 -DE/DX = 0.0 ! ! D22 D(4,5,9,12) 54.0215 -DE/DX = 0.0 ! ! D23 D(5,9,12,13) -65.1818 -DE/DX = 0.0 ! ! D24 D(5,9,12,14) 89.7715 -DE/DX = 0.0 ! ! D25 D(7,9,12,13) -63.7876 -DE/DX = 0.0 ! ! D26 D(7,9,12,14) 91.1657 -DE/DX = 0.0 ! ! D27 D(8,9,12,13) -89.991 -DE/DX = 0.0 ! ! D28 D(8,9,12,14) 64.9623 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -177.5759 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -22.6226 -DE/DX = 0.0 ! ! D31 D(11,9,12,13) 41.4311 -DE/DX = 0.0 ! ! D32 D(11,9,12,14) -163.6156 -DE/DX = 0.0 ! ! D33 D(9,12,13,1) 65.1817 -DE/DX = 0.0 ! ! D34 D(9,12,13,2) 63.7876 -DE/DX = 0.0 ! ! D35 D(9,12,13,3) 89.9909 -DE/DX = 0.0 ! ! D36 D(9,12,13,15) 177.5757 -DE/DX = 0.0 ! ! D37 D(9,12,13,16) -41.431 -DE/DX = 0.0 ! ! D38 D(14,12,13,1) -89.7716 -DE/DX = 0.0 ! ! D39 D(14,12,13,2) -91.1656 -DE/DX = 0.0 ! ! D40 D(14,12,13,3) -64.9624 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) 22.6224 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) 163.6157 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950342 1.218629 0.254201 2 1 0 -1.311605 2.145263 -0.191536 3 1 0 -0.814234 1.299892 1.331184 4 6 0 -1.431401 0.000006 -0.260172 5 6 0 -0.950353 -1.218621 0.254202 6 1 0 -1.823190 0.000007 -1.277903 7 1 0 -1.311622 -2.145252 -0.191537 8 1 0 -0.814244 -1.299886 1.331184 9 6 0 0.950342 -1.218629 -0.254201 10 1 0 1.311605 -2.145263 0.191536 11 1 0 0.814234 -1.299892 -1.331184 12 6 0 1.431401 -0.000006 0.260172 13 6 0 0.950353 1.218621 -0.254202 14 1 0 1.823190 -0.000007 1.277903 15 1 0 1.311622 2.145252 0.191537 16 1 0 0.814244 1.299886 -1.331184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089882 0.000000 3 H 1.088587 1.811272 0.000000 4 C 1.407494 2.149695 2.145463 0.000000 5 C 2.437250 3.412463 2.742504 1.407494 0.000000 6 H 2.143419 2.458462 3.084644 1.090539 2.143419 7 H 3.412463 4.290515 3.799354 2.149695 1.089882 8 H 2.742505 3.799355 2.599778 2.145464 1.088586 9 C 3.132299 4.054146 3.459787 2.675408 1.967515 10 H 4.054146 5.043470 4.205601 3.511453 2.445209 11 H 3.459787 4.205601 4.061895 2.807077 2.373567 12 C 2.675408 3.511453 2.807077 2.909707 2.675408 13 C 1.967515 2.445209 2.373567 2.675408 3.132301 14 H 3.197736 4.072883 2.940847 3.599727 3.197737 15 H 2.445207 2.651050 2.555913 3.511452 4.054146 16 H 2.373565 2.555914 3.120921 2.807076 3.459788 6 7 8 9 10 6 H 0.000000 7 H 2.458461 0.000000 8 H 3.084644 1.811272 0.000000 9 C 3.197736 2.445207 2.373565 0.000000 10 H 4.072883 2.651050 2.555914 1.089882 0.000000 11 H 2.940847 2.555913 3.120921 1.088587 1.811272 12 C 3.599727 3.511452 2.807076 1.407494 2.149695 13 C 3.197737 4.054146 3.459788 2.437250 3.412463 14 H 4.452890 4.072883 2.940847 2.143419 2.458462 15 H 4.072883 5.043469 4.205601 3.412463 4.290515 16 H 2.940847 4.205601 4.061895 2.742505 3.799355 11 12 13 14 15 11 H 0.000000 12 C 2.145463 0.000000 13 C 2.742504 1.407494 0.000000 14 H 3.084644 1.090539 2.143419 0.000000 15 H 3.799354 2.149695 1.089882 2.458461 0.000000 16 H 2.599778 2.145464 1.088586 3.084644 1.811272 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 -0.950342 1.218629 0.254201 2 1 0 -1.311605 2.145263 -0.191536 3 1 0 -0.814234 1.299892 1.331184 4 6 0 -1.431401 0.000006 -0.260172 5 6 0 -0.950353 -1.218621 0.254202 6 1 0 -1.823190 0.000007 -1.277903 7 1 0 -1.311622 -2.145252 -0.191537 8 1 0 -0.814244 -1.299886 1.331184 9 6 0 0.950342 -1.218629 -0.254201 10 1 0 1.311605 -2.145263 0.191536 11 1 0 0.814234 -1.299892 -1.331184 12 6 0 1.431401 -0.000006 0.260172 13 6 0 0.950353 1.218621 -0.254202 14 1 0 1.823190 -0.000007 1.277903 15 1 0 1.311622 2.145252 0.191537 16 1 0 0.814244 1.299886 -1.331184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148365 4.0709471 2.4592823 1|1|UNPC-CHWS-LAP80|FOpt|RB3LYP|6-31G(d)|C6H10|NHT10|31-Oct-2012|0||# freq b3lyp/6-31g(d) geom=connectivity opt=noeigen||Chair631g freq||0,1 |C,-0.950342,1.218629,0.254201|H,-1.311605,2.145263,-0.191536|H,-0.814 234,1.299892,1.331184|C,-1.431401,0.000006,-0.260172|C,-0.950353,-1.21 8621,0.254202|H,-1.82319,0.000007,-1.277903|H,-1.311622,-2.145252,-0.1 91537|H,-0.814244,-1.299886,1.331184|C,0.950342,-1.2186290435,-0.25420 13478|H,1.311605,-2.1452630435,0.1915356522|H,0.814234,-1.2998920435,- 1.3311843478|C,1.431401,-0.0000060435,0.2601716522|C,0.950353,1.218620 9565,-0.2542023478|H,1.82319,-0.0000070435,1.2779026522|H,1.311622,2.1 452519565,0.1915366522|H,0.814244,1.2998859565,-1.3311843478||Version= EM64W-G09RevC.01|State=1-AG|HF=-234.556983|RMSD=3.850e-009|RMSF=1.238e -005|Dipole=0.,0.,0.|Quadrupole=-3.1963642,1.9223048,1.2740595,0.00001 96,1.2420037,-0.0000054|PG=CI [X(C6H10)]||@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 31 22:30:34 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\nht10\Desktop\module 3\CHAIR631Gfreq.chk -------------- Chair631g freq -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.950342,1.218629,0.254201 H,0,-1.311605,2.145263,-0.191536 H,0,-0.814234,1.299892,1.331184 C,0,-1.431401,0.000006,-0.260172 C,0,-0.950353,-1.218621,0.254202 H,0,-1.82319,0.000007,-1.277903 H,0,-1.311622,-2.145252,-0.191537 H,0,-0.814244,-1.299886,1.331184 C,0,0.950342,-1.2186290435,-0.2542013478 H,0,1.311605,-2.1452630435,0.1915356522 H,0,0.814234,-1.2998920435,-1.3311843478 C,0,1.431401,-0.0000060435,0.2601716522 C,0,0.950353,1.2186209565,-0.2542023478 H,0,1.82319,-0.0000070435,1.2779026522 H,0,1.311622,2.1452519565,0.1915366522 H,0,0.814244,1.2998859565,-1.3311843478 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.9675 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.4452 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.3736 calculate D2E/DX2 analytically ! ! R7 R(2,13) 2.4452 calculate D2E/DX2 analytically ! ! R8 R(3,13) 2.3736 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4075 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0886 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.9675 calculate D2E/DX2 analytically ! ! R14 R(5,10) 2.4452 calculate D2E/DX2 analytically ! ! R15 R(5,11) 2.3736 calculate D2E/DX2 analytically ! ! R16 R(7,9) 2.4452 calculate D2E/DX2 analytically ! ! R17 R(8,9) 2.3736 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0886 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.4075 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.4075 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.0905 calculate D2E/DX2 analytically ! ! R23 R(13,15) 1.0899 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4944 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.2534 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 88.5076 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 86.7983 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 117.9645 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 83.1889 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 124.4235 calculate D2E/DX2 analytically ! ! A8 A(4,1,13) 103.6353 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 129.4132 calculate D2E/DX2 analytically ! ! A10 A(4,1,16) 92.2715 calculate D2E/DX2 analytically ! ! A11 A(15,1,16) 44.126 calculate D2E/DX2 analytically ! ! A12 A(1,4,5) 119.9511 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 117.6354 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 117.6354 calculate D2E/DX2 analytically ! ! A15 A(4,5,7) 118.2534 calculate D2E/DX2 analytically ! ! A16 A(4,5,8) 117.9646 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 103.6352 calculate D2E/DX2 analytically ! ! A18 A(4,5,10) 129.4131 calculate D2E/DX2 analytically ! ! A19 A(4,5,11) 92.2715 calculate D2E/DX2 analytically ! ! A20 A(7,5,8) 112.4945 calculate D2E/DX2 analytically ! ! A21 A(7,5,10) 88.5075 calculate D2E/DX2 analytically ! ! A22 A(7,5,11) 86.7982 calculate D2E/DX2 analytically ! ! A23 A(8,5,10) 83.1888 calculate D2E/DX2 analytically ! ! A24 A(8,5,11) 124.4234 calculate D2E/DX2 analytically ! ! A25 A(10,5,11) 44.1259 calculate D2E/DX2 analytically ! ! A26 A(5,9,12) 103.6353 calculate D2E/DX2 analytically ! ! A27 A(7,9,8) 44.126 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 88.5076 calculate D2E/DX2 analytically ! ! A29 A(7,9,11) 83.1889 calculate D2E/DX2 analytically ! ! A30 A(7,9,12) 129.4132 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 86.7983 calculate D2E/DX2 analytically ! ! A32 A(8,9,11) 124.4235 calculate D2E/DX2 analytically ! ! A33 A(8,9,12) 92.2715 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 112.4944 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 118.2534 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 117.9645 calculate D2E/DX2 analytically ! ! A37 A(9,12,13) 119.9511 calculate D2E/DX2 analytically ! ! A38 A(9,12,14) 117.6354 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 117.6354 calculate D2E/DX2 analytically ! ! A40 A(1,13,12) 103.6352 calculate D2E/DX2 analytically ! ! A41 A(2,13,3) 44.1259 calculate D2E/DX2 analytically ! ! A42 A(2,13,12) 129.4131 calculate D2E/DX2 analytically ! ! A43 A(2,13,15) 88.5075 calculate D2E/DX2 analytically ! ! A44 A(2,13,16) 83.1888 calculate D2E/DX2 analytically ! ! A45 A(3,13,12) 92.2715 calculate D2E/DX2 analytically ! ! A46 A(3,13,15) 86.7982 calculate D2E/DX2 analytically ! ! A47 A(3,13,16) 124.4234 calculate D2E/DX2 analytically ! ! A48 A(12,13,15) 118.2534 calculate D2E/DX2 analytically ! ! A49 A(12,13,16) 117.9646 calculate D2E/DX2 analytically ! ! A50 A(15,13,16) 112.4945 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 177.5759 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 22.6226 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -41.4311 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 163.6156 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) 65.1818 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) -89.7715 calculate D2E/DX2 analytically ! ! D7 D(15,1,4,5) 63.7876 calculate D2E/DX2 analytically ! ! D8 D(15,1,4,6) -91.1657 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,5) 89.991 calculate D2E/DX2 analytically ! ! D10 D(16,1,4,6) -64.9623 calculate D2E/DX2 analytically ! ! D11 D(4,1,13,12) -54.0215 calculate D2E/DX2 analytically ! ! D12 D(1,4,5,7) -177.5757 calculate D2E/DX2 analytically ! ! D13 D(1,4,5,8) 41.431 calculate D2E/DX2 analytically ! ! D14 D(1,4,5,9) -65.1817 calculate D2E/DX2 analytically ! ! D15 D(1,4,5,10) -63.7876 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,11) -89.9909 calculate D2E/DX2 analytically ! ! D17 D(6,4,5,7) -22.6224 calculate D2E/DX2 analytically ! ! D18 D(6,4,5,8) -163.6157 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,9) 89.7716 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,10) 91.1656 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,11) 64.9624 calculate D2E/DX2 analytically ! ! D22 D(4,5,9,12) 54.0215 calculate D2E/DX2 analytically ! ! D23 D(5,9,12,13) -65.1818 calculate D2E/DX2 analytically ! ! D24 D(5,9,12,14) 89.7715 calculate D2E/DX2 analytically ! ! D25 D(7,9,12,13) -63.7876 calculate D2E/DX2 analytically ! ! D26 D(7,9,12,14) 91.1657 calculate D2E/DX2 analytically ! ! D27 D(8,9,12,13) -89.991 calculate D2E/DX2 analytically ! ! D28 D(8,9,12,14) 64.9623 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) -177.5759 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -22.6226 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,13) 41.4311 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,14) -163.6156 calculate D2E/DX2 analytically ! ! D33 D(9,12,13,1) 65.1817 calculate D2E/DX2 analytically ! ! D34 D(9,12,13,2) 63.7876 calculate D2E/DX2 analytically ! ! D35 D(9,12,13,3) 89.9909 calculate D2E/DX2 analytically ! ! D36 D(9,12,13,15) 177.5757 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,16) -41.431 calculate D2E/DX2 analytically ! ! D38 D(14,12,13,1) -89.7716 calculate D2E/DX2 analytically ! ! D39 D(14,12,13,2) -91.1656 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,3) -64.9624 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) 22.6224 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) 163.6157 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -0.950342 1.218629 0.254201 2 1 0 -1.311605 2.145263 -0.191536 3 1 0 -0.814234 1.299892 1.331184 4 6 0 -1.431401 0.000006 -0.260172 5 6 0 -0.950353 -1.218621 0.254202 6 1 0 -1.823190 0.000007 -1.277903 7 1 0 -1.311622 -2.145252 -0.191537 8 1 0 -0.814244 -1.299886 1.331184 9 6 0 0.950342 -1.218629 -0.254201 10 1 0 1.311605 -2.145263 0.191536 11 1 0 0.814234 -1.299892 -1.331184 12 6 0 1.431401 -0.000006 0.260172 13 6 0 0.950353 1.218621 -0.254202 14 1 0 1.823190 -0.000007 1.277903 15 1 0 1.311622 2.145252 0.191537 16 1 0 0.814244 1.299886 -1.331184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089882 0.000000 3 H 1.088587 1.811272 0.000000 4 C 1.407494 2.149695 2.145463 0.000000 5 C 2.437250 3.412463 2.742504 1.407494 0.000000 6 H 2.143419 2.458462 3.084644 1.090539 2.143419 7 H 3.412463 4.290515 3.799354 2.149695 1.089882 8 H 2.742505 3.799355 2.599778 2.145464 1.088586 9 C 3.132299 4.054146 3.459787 2.675408 1.967515 10 H 4.054146 5.043470 4.205601 3.511453 2.445209 11 H 3.459787 4.205601 4.061895 2.807077 2.373567 12 C 2.675408 3.511453 2.807077 2.909707 2.675408 13 C 1.967515 2.445209 2.373567 2.675408 3.132301 14 H 3.197736 4.072883 2.940847 3.599727 3.197737 15 H 2.445207 2.651050 2.555913 3.511452 4.054146 16 H 2.373565 2.555914 3.120921 2.807076 3.459788 6 7 8 9 10 6 H 0.000000 7 H 2.458461 0.000000 8 H 3.084644 1.811272 0.000000 9 C 3.197736 2.445207 2.373565 0.000000 10 H 4.072883 2.651050 2.555914 1.089882 0.000000 11 H 2.940847 2.555913 3.120921 1.088587 1.811272 12 C 3.599727 3.511452 2.807076 1.407494 2.149695 13 C 3.197737 4.054146 3.459788 2.437250 3.412463 14 H 4.452890 4.072883 2.940847 2.143419 2.458462 15 H 4.072883 5.043469 4.205601 3.412463 4.290515 16 H 2.940847 4.205601 4.061895 2.742505 3.799355 11 12 13 14 15 11 H 0.000000 12 C 2.145463 0.000000 13 C 2.742504 1.407494 0.000000 14 H 3.084644 1.090539 2.143419 0.000000 15 H 3.799354 2.149695 1.089882 2.458461 0.000000 16 H 2.599778 2.145464 1.088586 3.084644 1.811272 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 -0.950342 1.218629 0.254201 2 1 0 -1.311605 2.145263 -0.191536 3 1 0 -0.814234 1.299892 1.331184 4 6 0 -1.431401 0.000006 -0.260172 5 6 0 -0.950353 -1.218621 0.254202 6 1 0 -1.823190 0.000007 -1.277903 7 1 0 -1.311622 -2.145252 -0.191537 8 1 0 -0.814244 -1.299886 1.331184 9 6 0 0.950342 -1.218629 -0.254201 10 1 0 1.311605 -2.145263 0.191536 11 1 0 0.814234 -1.299892 -1.331184 12 6 0 1.431401 -0.000006 0.260172 13 6 0 0.950353 1.218621 -0.254202 14 1 0 1.823190 -0.000007 1.277903 15 1 0 1.311622 2.145252 0.191537 16 1 0 0.814244 1.299886 -1.331184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148365 4.0709471 2.4592823 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6287922253 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\nht10\Desktop\module 3\CHAIR631Gfreq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) 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. Keep R1 ints in memory in canonical form, NReq=19758159. SCF Done: E(RB3LYP) = -234.556983028 A.U. after 1 cycles Convg = 0.7865D-09 -V/T = 2.0102 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=19463283. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.25D+02 8.86D+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= 3.38D+01 1.32D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 1.01D+00 1.96D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.52D-03 1.28D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 1.52D-05 8.48D-04. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.84D-08 3.39D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 2.03D-11 1.01D-06. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 2.22D-14 2.39D-08. Inverted reduced A of dimension 166 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97655 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24484 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40546 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80933 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09170 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092115 0.359563 0.375396 0.552865 -0.047611 -0.053272 2 H 0.359563 0.577365 -0.041723 -0.028095 0.005478 -0.007270 3 H 0.375396 -0.041723 0.575623 -0.033089 -0.008052 0.005619 4 C 0.552865 -0.028095 -0.033089 4.831598 0.552865 0.377857 5 C -0.047611 0.005478 -0.008052 0.552865 5.092114 -0.053272 6 H -0.053272 -0.007270 0.005619 0.377857 -0.053272 0.616933 7 H 0.005478 -0.000204 -0.000122 -0.028095 0.359563 -0.007270 8 H -0.008052 -0.000122 0.004809 -0.033089 0.375396 0.005619 9 C -0.021659 0.000565 -0.000150 -0.040063 0.148788 -0.001121 10 H 0.000565 -0.000002 -0.000044 0.002173 -0.009393 -0.000048 11 H -0.000150 -0.000044 0.000066 -0.007663 -0.023418 0.001524 12 C -0.040063 0.002173 -0.007663 -0.055274 -0.040063 -0.000547 13 C 0.148788 -0.009393 -0.023418 -0.040063 -0.021659 -0.001121 14 H -0.001121 -0.000048 0.001524 -0.000547 -0.001121 0.000027 15 H -0.009393 -0.000788 -0.002091 0.002173 0.000565 -0.000048 16 H -0.023418 -0.002091 0.002412 -0.007663 -0.000150 0.001524 7 8 9 10 11 12 1 C 0.005478 -0.008052 -0.021659 0.000565 -0.000150 -0.040063 2 H -0.000204 -0.000122 0.000565 -0.000002 -0.000044 0.002173 3 H -0.000122 0.004809 -0.000150 -0.000044 0.000066 -0.007663 4 C -0.028095 -0.033089 -0.040063 0.002173 -0.007663 -0.055274 5 C 0.359563 0.375396 0.148788 -0.009393 -0.023418 -0.040063 6 H -0.007270 0.005619 -0.001121 -0.000048 0.001524 -0.000547 7 H 0.577365 -0.041723 -0.009393 -0.000788 -0.002091 0.002173 8 H -0.041723 0.575623 -0.023418 -0.002091 0.002412 -0.007663 9 C -0.009393 -0.023418 5.092115 0.359563 0.375396 0.552865 10 H -0.000788 -0.002091 0.359563 0.577365 -0.041723 -0.028095 11 H -0.002091 0.002412 0.375396 -0.041723 0.575623 -0.033089 12 C 0.002173 -0.007663 0.552865 -0.028095 -0.033089 4.831598 13 C 0.000565 -0.000150 -0.047611 0.005478 -0.008052 0.552865 14 H -0.000048 0.001524 -0.053272 -0.007270 0.005619 0.377857 15 H -0.000002 -0.000044 0.005478 -0.000204 -0.000122 -0.028095 16 H -0.000044 0.000066 -0.008052 -0.000122 0.004809 -0.033089 13 14 15 16 1 C 0.148788 -0.001121 -0.009393 -0.023418 2 H -0.009393 -0.000048 -0.000788 -0.002091 3 H -0.023418 0.001524 -0.002091 0.002412 4 C -0.040063 -0.000547 0.002173 -0.007663 5 C -0.021659 -0.001121 0.000565 -0.000150 6 H -0.001121 0.000027 -0.000048 0.001524 7 H 0.000565 -0.000048 -0.000002 -0.000044 8 H -0.000150 0.001524 -0.000044 0.000066 9 C -0.047611 -0.053272 0.005478 -0.008052 10 H 0.005478 -0.007270 -0.000204 -0.000122 11 H -0.008052 0.005619 -0.000122 0.004809 12 C 0.552865 0.377857 -0.028095 -0.033089 13 C 5.092114 -0.053272 0.359563 0.375396 14 H -0.053272 0.616933 -0.007270 0.005619 15 H 0.359563 -0.007270 0.577365 -0.041723 16 H 0.375396 0.005619 -0.041723 0.575623 Mulliken atomic charges: 1 1 C -0.330029 2 H 0.144637 3 H 0.150901 4 C -0.045886 5 C -0.330028 6 H 0.114867 7 H 0.144637 8 H 0.150902 9 C -0.330029 10 H 0.144637 11 H 0.150901 12 C -0.045886 13 C -0.330028 14 H 0.114867 15 H 0.144637 16 H 0.150902 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034491 4 C 0.068981 5 C -0.034490 9 C -0.034491 12 C 0.068981 13 C -0.034490 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.126314 2 H -0.001760 3 H -0.029317 4 C -0.199727 5 C 0.126314 6 H 0.009252 7 H -0.001760 8 H -0.029317 9 C 0.126314 10 H -0.001760 11 H -0.029317 12 C -0.199727 13 C 0.126314 14 H 0.009252 15 H -0.001760 16 H -0.029317 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095237 2 H 0.000000 3 H 0.000000 4 C -0.190475 5 C 0.095237 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.095237 10 H 0.000000 11 H 0.000000 12 C -0.190475 13 C 0.095237 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.0572 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= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7137 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 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= -386.0121 YYYY= -319.8152 ZZZZ= -91.2950 XXXY= 0.0002 XXXZ= 10.2052 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4067 XXZZ= -73.1118 YYZZ= -70.6275 XXYZ= 0.0000 YYXZ= 3.3161 ZZXY= 0.0000 N-N= 2.306287922253D+02 E-N=-1.003392778832D+03 KE= 2.321957719334D+02 Symmetry AG KE= 1.145627759226D+02 Symmetry AU KE= 1.176329960108D+02 Exact polarizability: 72.864 0.000 75.898 6.017 0.000 53.231 Approx polarizability: 136.614 0.000 119.564 14.515 0.000 78.977 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 --- -565.5353 -0.0011 -0.0009 -0.0007 21.8398 27.2475 Low frequencies --- 39.6928 194.4967 267.9683 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -565.5353 194.4967 267.9352 Red. masses -- 10.4777 2.1448 7.9640 Frc consts -- 1.9744 0.0478 0.3369 IR Inten -- 0.0828 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.04 -0.08 0.04 -0.03 0.15 0.38 0.00 -0.08 2 1 0.14 -0.03 0.01 0.01 0.05 0.33 0.24 -0.02 -0.03 3 1 -0.11 0.03 0.01 0.17 -0.20 0.15 0.14 0.04 -0.04 4 6 0.00 -0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 5 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 0.38 0.00 -0.08 6 1 0.00 -0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 7 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 0.24 0.02 -0.03 8 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 0.14 -0.04 -0.04 9 6 0.45 0.04 -0.08 0.04 -0.03 0.15 -0.38 0.00 0.08 10 1 0.14 -0.03 0.01 0.01 0.05 0.33 -0.24 0.02 0.03 11 1 -0.11 0.03 0.01 0.17 -0.20 0.15 -0.14 -0.04 0.04 12 6 0.00 -0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 13 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 -0.38 0.00 0.08 14 1 0.00 -0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 15 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 -0.24 -0.02 0.03 16 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 -0.14 0.04 0.04 4 5 6 AU AG AG Frequencies -- 375.6124 387.7316 439.3656 Red. masses -- 1.9548 4.2985 1.7817 Frc consts -- 0.1625 0.3807 0.2026 IR Inten -- 3.3005 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.06 -0.19 0.17 0.04 0.01 -0.09 0.06 2 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 0.07 0.03 0.27 3 1 0.16 0.26 -0.09 -0.26 0.24 0.05 0.03 -0.34 0.08 4 6 -0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 -0.11 5 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 0.01 0.09 0.06 6 1 -0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 -0.16 7 1 -0.03 0.02 -0.18 0.14 0.14 0.06 0.07 -0.03 0.27 8 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 0.03 0.34 0.08 9 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 -0.01 0.09 -0.06 10 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 -0.07 -0.03 -0.27 11 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 -0.03 0.34 -0.08 12 6 -0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 0.11 13 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 -0.01 -0.09 -0.06 14 1 -0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 0.16 15 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 -0.07 0.03 -0.27 16 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 -0.03 -0.34 -0.08 7 8 9 AU AG AG Frequencies -- 486.9899 518.3545 780.3189 Red. masses -- 1.5360 2.7520 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2471 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 0.01 -0.03 0.06 0.08 0.00 0.03 -0.02 2 1 0.00 -0.03 -0.23 -0.05 -0.01 -0.04 -0.27 0.01 0.16 3 1 -0.20 0.26 0.01 -0.07 0.14 0.08 0.12 -0.08 -0.03 4 6 0.10 0.00 0.03 0.24 0.00 0.02 0.11 0.00 -0.05 5 6 -0.05 -0.06 0.01 -0.03 -0.06 0.08 0.00 -0.03 -0.02 6 1 0.39 0.00 -0.08 0.58 0.00 -0.12 -0.46 0.00 0.17 7 1 0.00 0.03 -0.23 -0.05 0.01 -0.04 -0.27 -0.01 0.16 8 1 -0.20 -0.26 0.01 -0.07 -0.14 0.08 0.12 0.08 -0.03 9 6 -0.05 0.06 0.01 0.03 -0.06 -0.08 0.00 -0.03 0.02 10 1 0.00 -0.03 -0.23 0.05 0.01 0.04 0.27 -0.01 -0.16 11 1 -0.20 0.26 0.01 0.07 -0.14 -0.08 -0.12 0.08 0.03 12 6 0.10 0.00 0.03 -0.24 0.00 -0.02 -0.11 0.00 0.05 13 6 -0.05 -0.06 0.01 0.03 0.06 -0.08 0.00 0.03 0.02 14 1 0.39 0.00 -0.08 -0.58 0.00 0.12 0.46 0.00 -0.17 15 1 0.00 0.03 -0.23 0.05 -0.01 0.04 0.27 0.01 -0.16 16 1 -0.20 -0.26 0.01 0.07 0.14 -0.08 -0.12 -0.08 0.03 10 11 12 AU AG AU Frequencies -- 791.4979 828.5240 882.7230 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.4186 0.0000 30.2612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 0.04 -0.02 2 1 -0.33 -0.03 0.11 0.19 -0.12 -0.27 -0.40 0.01 0.22 3 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 -0.10 -0.12 0.01 4 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 5 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 0.04 0.02 6 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 -0.16 0.00 7 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 0.40 0.01 -0.22 8 1 0.11 0.04 -0.02 0.27 0.21 -0.07 0.10 -0.12 -0.01 9 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 0.04 -0.02 10 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 -0.40 0.01 0.22 11 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 -0.10 -0.12 0.01 12 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 -0.04 0.00 13 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 0.04 0.02 14 1 -0.40 0.00 0.19 0.00 -0.08 0.00 0.00 -0.16 0.00 15 1 -0.33 0.03 0.11 0.19 0.12 -0.27 0.40 0.01 -0.22 16 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 0.10 -0.12 -0.01 13 14 15 AU AG AU Frequencies -- 940.5630 988.7926 990.0062 Red. masses -- 1.2568 1.6867 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1093 0.0000 18.9021 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 2 1 -0.20 -0.19 -0.16 -0.25 0.14 0.27 -0.20 0.07 0.18 3 1 -0.20 0.29 0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 4 6 0.00 -0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 5 6 -0.01 0.00 -0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 6 1 0.00 0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.14 7 1 0.20 -0.19 0.16 -0.25 -0.14 0.27 -0.20 -0.07 0.18 8 1 0.20 0.29 -0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 9 6 0.01 0.00 0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 10 1 -0.20 -0.19 -0.16 0.25 -0.14 -0.27 -0.20 0.07 0.18 11 1 -0.20 0.29 0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 12 6 0.00 -0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 13 6 -0.01 0.00 -0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 14 1 0.00 0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.14 15 1 0.20 -0.19 0.16 0.25 0.14 -0.27 -0.20 -0.07 0.18 16 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 16 17 18 AG AU AG Frequencies -- 1002.1479 1036.7498 1053.4056 Red. masses -- 1.0373 1.6530 1.2821 Frc consts -- 0.6138 1.0468 0.8382 IR Inten -- 0.0000 0.2444 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.03 0.11 0.01 -0.02 0.07 0.01 2 1 0.26 0.16 0.07 0.33 0.30 0.12 0.37 0.25 0.05 3 1 -0.24 -0.23 0.03 0.08 -0.04 0.01 0.19 -0.01 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 5 6 0.01 0.01 0.02 -0.03 -0.11 0.01 -0.02 -0.07 0.01 6 1 0.00 -0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 7 1 -0.26 0.16 -0.07 0.33 -0.30 0.12 0.37 -0.25 0.05 8 1 0.24 -0.23 -0.03 0.08 0.04 0.01 0.19 0.01 -0.02 9 6 0.01 -0.01 0.02 -0.03 0.11 0.01 0.02 -0.07 -0.01 10 1 -0.26 -0.16 -0.07 0.33 0.30 0.12 -0.37 -0.25 -0.05 11 1 0.24 0.23 -0.03 0.08 -0.04 0.01 -0.19 0.01 0.02 12 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 13 6 -0.01 -0.01 -0.02 -0.03 -0.11 0.01 0.02 0.07 -0.01 14 1 0.00 0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 15 1 0.26 -0.16 0.07 0.33 -0.30 0.12 -0.37 0.25 -0.05 16 1 -0.24 0.23 0.03 0.08 0.04 0.01 -0.19 -0.01 0.02 19 20 21 AU AG AG Frequencies -- 1056.0539 1127.1774 1127.5238 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.06 0.02 -0.02 -0.03 -0.03 -0.05 2 1 -0.20 -0.09 -0.02 -0.34 -0.08 0.08 -0.07 -0.04 -0.01 3 1 0.41 0.12 -0.09 -0.33 -0.06 0.04 0.43 -0.02 -0.12 4 6 0.00 0.01 0.00 0.00 0.03 0.00 0.01 0.00 0.04 5 6 -0.01 -0.01 0.02 -0.06 0.02 0.02 -0.03 0.03 -0.05 6 1 0.00 0.16 0.00 0.00 -0.03 0.00 0.26 0.00 -0.06 7 1 0.20 -0.09 0.02 0.34 -0.08 -0.08 -0.07 0.04 -0.01 8 1 -0.41 0.12 0.09 0.33 -0.06 -0.04 0.43 0.02 -0.12 9 6 0.01 -0.01 -0.02 -0.06 -0.02 0.02 0.03 0.03 0.05 10 1 -0.20 -0.09 -0.02 0.34 0.08 -0.08 0.07 0.04 0.01 11 1 0.41 0.12 -0.09 0.33 0.06 -0.04 -0.43 0.02 0.12 12 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.04 13 6 -0.01 -0.01 0.02 0.06 -0.02 -0.02 0.03 -0.03 0.05 14 1 0.00 0.16 0.00 0.00 0.03 0.00 -0.26 0.00 0.06 15 1 0.20 -0.09 0.02 -0.34 0.08 0.08 0.07 -0.04 0.01 16 1 -0.41 0.12 0.09 -0.33 0.06 0.04 -0.43 -0.02 0.12 22 23 24 AU AU AG Frequencies -- 1160.8345 1260.0166 1271.6600 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3187 1.7759 IR Inten -- 0.5141 1.4972 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 2 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 3 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 4 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 5 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 6 1 -0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 0.16 7 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 8 1 -0.41 0.11 0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 9 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 10 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 11 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 12 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 13 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 14 1 -0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 15 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 16 1 -0.41 0.11 0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 25 26 27 AG AU AU Frequencies -- 1297.1188 1301.6555 1439.5474 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7090 0.5803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 2 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 3 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 4 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 5 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 6 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 7 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 8 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 9 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 10 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 11 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 12 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 13 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 14 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 15 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 16 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 28 29 30 AG AU AG Frequencies -- 1472.5582 1549.5187 1550.5101 Red. masses -- 1.2273 1.2601 1.2371 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3065 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.01 -0.06 -0.04 0.01 0.06 0.04 2 1 0.06 0.19 0.30 0.07 0.15 0.32 -0.05 -0.15 -0.33 3 1 -0.10 0.27 -0.02 -0.09 0.32 -0.05 0.09 -0.32 0.05 4 6 0.00 -0.09 0.00 0.03 0.00 0.02 -0.02 0.00 -0.02 5 6 -0.01 0.00 0.02 -0.01 0.06 -0.04 0.01 -0.06 0.04 6 1 0.00 0.26 0.00 0.01 0.00 0.04 -0.02 0.00 -0.03 7 1 -0.06 0.19 -0.30 0.07 -0.15 0.32 -0.05 0.15 -0.33 8 1 0.10 0.27 0.02 -0.09 -0.32 -0.05 0.09 0.32 0.05 9 6 -0.01 0.00 0.02 -0.01 -0.06 -0.04 -0.01 -0.06 -0.04 10 1 -0.06 -0.19 -0.30 0.07 0.15 0.32 0.05 0.15 0.33 11 1 0.10 -0.27 0.02 -0.09 0.32 -0.05 -0.09 0.32 -0.05 12 6 0.00 0.09 0.00 0.03 0.00 0.02 0.02 0.00 0.02 13 6 0.01 0.00 -0.02 -0.01 0.06 -0.04 -0.01 0.06 -0.04 14 1 0.00 -0.26 0.00 0.01 0.00 0.04 0.02 0.00 0.03 15 1 0.06 -0.19 0.30 0.07 -0.15 0.32 0.05 -0.15 0.33 16 1 -0.10 -0.27 -0.02 -0.09 -0.32 -0.05 -0.09 -0.32 -0.05 31 32 33 AU AG AG Frequencies -- 1556.0672 1609.5408 3127.8856 Red. masses -- 1.6155 2.9395 1.0584 Frc consts -- 2.3048 4.4867 6.1007 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 0.03 0.02 2 1 -0.01 0.07 0.29 0.03 0.01 0.22 0.11 -0.30 0.16 3 1 -0.11 0.33 -0.04 -0.04 0.31 -0.07 -0.05 -0.02 -0.34 4 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 5 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 0.03 -0.02 6 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 7 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 -0.11 -0.30 -0.16 8 1 0.11 0.33 0.04 0.04 0.31 0.07 0.05 -0.02 0.34 9 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 -0.03 -0.02 10 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 -0.11 0.30 -0.16 11 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 0.05 0.02 0.34 12 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 13 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 -0.03 0.02 14 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 15 1 0.01 0.07 -0.29 0.03 -0.01 0.22 0.11 0.30 0.16 16 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 -0.05 0.02 -0.34 34 35 36 AU AU AG Frequencies -- 3128.9198 3132.0903 3132.6214 Red. masses -- 1.0586 1.0573 1.0602 Frc consts -- 6.1060 6.1112 6.1299 IR Inten -- 25.2906 52.7883 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 2 1 0.12 -0.31 0.16 -0.11 0.29 -0.15 -0.11 0.29 -0.15 3 1 -0.05 -0.01 -0.30 0.05 0.02 0.35 0.05 0.01 0.28 4 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 5 6 -0.01 -0.03 0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 6 1 -0.08 0.00 -0.20 0.00 0.00 0.00 0.11 0.00 0.28 7 1 0.12 0.31 0.16 0.11 0.29 0.15 -0.11 -0.29 -0.15 8 1 -0.05 0.01 -0.30 -0.05 0.02 -0.35 0.05 -0.01 0.28 9 6 -0.01 0.03 0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 10 1 0.12 -0.31 0.16 -0.11 0.29 -0.15 0.11 -0.29 0.15 11 1 -0.05 -0.01 -0.30 0.05 0.02 0.35 -0.05 -0.01 -0.28 12 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.02 13 6 -0.01 -0.03 0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 14 1 -0.08 0.00 -0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 15 1 0.12 0.31 0.16 0.11 0.29 0.15 0.11 0.29 0.15 16 1 -0.05 0.01 -0.30 -0.05 0.02 -0.35 -0.05 0.01 -0.28 37 38 39 AU AG AU Frequencies -- 3143.6745 3144.9554 3196.4123 Red. masses -- 1.0885 1.0860 1.1149 Frc consts -- 6.3382 6.3289 6.7111 IR Inten -- 21.8239 0.0000 11.1838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 0.02 -0.04 2 1 0.01 -0.03 0.02 0.03 -0.07 0.04 0.12 -0.30 0.14 3 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 0.05 0.03 0.34 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 0.02 0.04 6 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 7 1 0.01 0.03 0.02 0.03 0.07 0.04 -0.12 -0.30 -0.14 8 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 -0.05 0.03 -0.34 9 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 0.12 -0.30 0.14 11 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 0.05 0.03 0.34 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 0.02 0.04 14 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 15 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 -0.12 -0.30 -0.14 16 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 -0.05 0.03 -0.34 40 41 42 AG AG AU Frequencies -- 3199.7281 3200.5435 3202.7695 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7221 6.7229 6.7209 IR Inten -- 0.0000 0.0000 62.0452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 1 0.11 -0.30 0.14 0.11 -0.29 0.14 -0.11 0.28 -0.13 3 1 0.05 0.03 0.34 0.05 0.03 0.35 -0.05 -0.03 -0.35 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 6 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.11 0.30 0.14 -0.11 -0.30 -0.14 -0.11 -0.28 -0.13 8 1 0.05 -0.03 0.34 -0.05 0.03 -0.36 -0.05 0.03 -0.35 9 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 10 1 -0.11 0.30 -0.14 -0.11 0.29 -0.14 -0.11 0.28 -0.13 11 1 -0.05 -0.03 -0.34 -0.05 -0.03 -0.35 -0.05 -0.03 -0.35 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 14 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.11 -0.30 -0.14 0.11 0.30 0.14 -0.11 -0.28 -0.13 16 1 -0.05 0.03 -0.34 0.05 -0.03 0.36 -0.05 0.03 -0.35 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 -- 399.73567 443.32220 733.84873 X 0.99990 0.00000 0.01409 Y 0.00000 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21668 0.19537 0.11803 Rotational constants (GHZ): 4.51484 4.07095 2.45928 1 imaginary frequencies ignored. Zero-point vibrational energy 372963.3 (Joules/Mol) 89.14037 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.84 385.50 540.42 557.86 632.15 (Kelvin) 700.67 745.80 1122.70 1138.79 1192.06 1270.04 1353.26 1422.65 1424.40 1441.87 1491.65 1515.61 1519.42 1621.75 1622.25 1670.18 1812.88 1829.63 1866.26 1872.79 2071.18 2118.68 2229.41 2230.84 2238.83 2315.77 4500.32 4501.81 4506.37 4507.14 4523.04 4524.88 4598.92 4603.69 4604.86 4608.07 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147975 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409008 Sum of electronic and thermal Enthalpies= -234.408064 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.856 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.848 2.185 Vibration 2 0.673 1.732 1.609 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.882935D-52 -52.054071 -119.858929 Total V=0 0.193285D+14 13.286198 30.592600 Vib (Bot) 0.234011D-64 -64.630765 -148.817835 Vib (Bot) 1 0.102732D+01 0.011704 0.026950 Vib (Bot) 2 0.722056D+00 -0.141429 -0.325652 Vib (Bot) 3 0.482834D+00 -0.316203 -0.728083 Vib (Bot) 4 0.463780D+00 -0.333688 -0.768346 Vib (Bot) 5 0.393655D+00 -0.404884 -0.932281 Vib (Bot) 6 0.341364D+00 -0.466782 -1.074805 Vib (Bot) 7 0.311866D+00 -0.506032 -1.165181 Vib (V=0) 0.512276D+01 0.709504 1.633694 Vib (V=0) 1 0.164253D+01 0.215514 0.496239 Vib (V=0) 2 0.137827D+01 0.139336 0.320832 Vib (V=0) 3 0.119507D+01 0.077395 0.178208 Vib (V=0) 4 0.118198D+01 0.072609 0.167188 Vib (V=0) 5 0.113637D+01 0.055519 0.127837 Vib (V=0) 6 0.110542D+01 0.043526 0.100223 Vib (V=0) 7 0.108929D+01 0.037143 0.085524 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129091D+06 5.110896 11.768273 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000618 0.000029096 0.000011723 2 1 0.000001234 -0.000004938 -0.000000527 3 1 -0.000004195 -0.000000098 -0.000003645 4 6 -0.000012145 -0.000000079 -0.000037120 5 6 0.000000871 -0.000029255 0.000010878 6 1 0.000004276 0.000000020 0.000007840 7 1 0.000001164 0.000005073 -0.000000300 8 1 -0.000004316 0.000000109 -0.000003195 9 6 -0.000000618 -0.000029096 -0.000011723 10 1 -0.000001234 0.000004938 0.000000527 11 1 0.000004195 0.000000098 0.000003645 12 6 0.000012145 0.000000079 0.000037120 13 6 -0.000000871 0.000029255 -0.000010878 14 1 -0.000004276 -0.000000020 -0.000007840 15 1 -0.000001164 -0.000005073 0.000000300 16 1 0.000004316 -0.000000109 0.000003195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037120 RMS 0.000012379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026857 RMS 0.000005355 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 --- -0.01959 0.00414 0.00588 0.00592 0.00642 Eigenvalues --- 0.01443 0.01527 0.01738 0.01808 0.01868 Eigenvalues --- 0.02091 0.02361 0.02419 0.02425 0.02628 Eigenvalues --- 0.04100 0.05829 0.06359 0.07188 0.07506 Eigenvalues --- 0.08589 0.08757 0.09066 0.09326 0.10859 Eigenvalues --- 0.10880 0.11462 0.13842 0.25469 0.25610 Eigenvalues --- 0.27648 0.28553 0.28625 0.29545 0.30260 Eigenvalues --- 0.32771 0.33919 0.34579 0.34981 0.38940 Eigenvalues --- 0.45137 0.47084 Eigenvalue 1 is -1.96D-02 should be greater than 0.000000 Eigenvector: R13 R4 R14 R7 R16 1 -0.36277 0.36277 -0.23093 0.23093 -0.23093 R5 R15 R8 R17 R6 1 0.23093 -0.13742 0.13742 -0.13742 0.13742 Angle between quadratic step and forces= 75.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.73D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R2 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R3 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R4 3.71806 0.00000 0.00000 0.00018 0.00018 3.71824 R5 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R6 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R7 4.62078 0.00000 0.00000 0.00016 0.00016 4.62094 R8 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R9 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R10 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R11 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R12 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R13 3.71806 0.00000 0.00000 0.00018 0.00018 3.71824 R14 4.62078 0.00000 0.00000 0.00016 0.00016 4.62094 R15 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R16 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R17 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R18 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R19 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R20 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R21 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R22 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R23 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R24 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 A1 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A3 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A4 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A5 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A6 1.45192 0.00000 0.00000 0.00001 0.00001 1.45192 A7 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A8 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A9 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A10 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A11 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A12 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A13 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A14 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A15 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A16 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A17 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A18 2.25868 0.00000 0.00000 -0.00006 -0.00006 2.25863 A19 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A20 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A21 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A22 1.51491 0.00000 0.00000 0.00002 0.00002 1.51494 A23 1.45192 0.00000 0.00000 0.00001 0.00001 1.45192 A24 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A25 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A26 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A27 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A28 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A29 1.45192 0.00000 0.00000 0.00001 0.00001 1.45192 A30 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A31 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A32 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A33 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A34 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A35 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A36 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A37 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A38 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A39 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A40 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A41 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A42 2.25868 0.00000 0.00000 -0.00006 -0.00006 2.25863 A43 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A44 1.45192 0.00000 0.00000 0.00001 0.00001 1.45192 A45 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A46 1.51491 0.00000 0.00000 0.00002 0.00002 1.51494 A47 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A48 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A49 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A50 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D2 0.39484 0.00000 0.00000 -0.00009 -0.00009 0.39475 D3 -0.72311 0.00000 0.00000 0.00010 0.00010 -0.72301 D4 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85559 D5 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D6 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56688 D7 1.11330 0.00000 0.00000 0.00006 0.00006 1.11337 D8 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D9 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D10 -1.13381 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D11 -0.94285 0.00000 0.00000 -0.00001 -0.00001 -0.94287 D12 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D13 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72301 D14 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D15 -1.11330 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D16 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D17 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39475 D18 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85559 D19 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D20 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D21 1.13381 0.00000 0.00000 0.00009 0.00009 1.13390 D22 0.94285 0.00000 0.00000 0.00001 0.00001 0.94287 D23 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D24 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D25 -1.11330 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D26 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D27 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D28 1.13381 0.00000 0.00000 0.00009 0.00009 1.13390 D29 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D30 -0.39484 0.00000 0.00000 0.00009 0.00009 -0.39475 D31 0.72311 0.00000 0.00000 -0.00010 -0.00010 0.72301 D32 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85559 D33 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D34 1.11330 0.00000 0.00000 0.00006 0.00006 1.11337 D35 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D36 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D37 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72301 D38 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56688 D39 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D40 -1.13381 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D41 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39475 D42 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85559 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000103 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-5.195036D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,13) 1.9675 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4452 -DE/DX = 0.0 ! ! R6 R(1,16) 2.3736 -DE/DX = 0.0 ! ! R7 R(2,13) 2.4452 -DE/DX = 0.0 ! ! R8 R(3,13) 2.3736 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4075 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R13 R(5,9) 1.9675 -DE/DX = 0.0 ! ! R14 R(5,10) 2.4452 -DE/DX = 0.0 ! ! R15 R(5,11) 2.3736 -DE/DX = 0.0 ! ! R16 R(7,9) 2.4452 -DE/DX = 0.0 ! ! R17 R(8,9) 2.3736 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R20 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R21 R(12,13) 1.4075 -DE/DX = 0.0 ! ! R22 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R23 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4944 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2534 -DE/DX = 0.0 ! ! A3 A(2,1,15) 88.5076 -DE/DX = 0.0 ! ! A4 A(2,1,16) 86.7983 -DE/DX = 0.0 ! ! A5 A(3,1,4) 117.9645 -DE/DX = 0.0 ! ! A6 A(3,1,15) 83.1889 -DE/DX = 0.0 ! ! A7 A(3,1,16) 124.4235 -DE/DX = 0.0 ! ! A8 A(4,1,13) 103.6353 -DE/DX = 0.0 ! ! A9 A(4,1,15) 129.4132 -DE/DX = 0.0 ! ! A10 A(4,1,16) 92.2715 -DE/DX = 0.0 ! ! A11 A(15,1,16) 44.126 -DE/DX = 0.0 ! ! A12 A(1,4,5) 119.9511 -DE/DX = 0.0 ! ! A13 A(1,4,6) 117.6354 -DE/DX = 0.0 ! ! A14 A(5,4,6) 117.6354 -DE/DX = 0.0 ! ! A15 A(4,5,7) 118.2534 -DE/DX = 0.0 ! ! A16 A(4,5,8) 117.9646 -DE/DX = 0.0 ! ! A17 A(4,5,9) 103.6352 -DE/DX = 0.0 ! ! A18 A(4,5,10) 129.4131 -DE/DX = 0.0 ! ! A19 A(4,5,11) 92.2715 -DE/DX = 0.0 ! ! A20 A(7,5,8) 112.4945 -DE/DX = 0.0 ! ! A21 A(7,5,10) 88.5075 -DE/DX = 0.0 ! ! A22 A(7,5,11) 86.7982 -DE/DX = 0.0 ! ! A23 A(8,5,10) 83.1888 -DE/DX = 0.0 ! ! A24 A(8,5,11) 124.4234 -DE/DX = 0.0 ! ! A25 A(10,5,11) 44.1259 -DE/DX = 0.0 ! ! A26 A(5,9,12) 103.6353 -DE/DX = 0.0 ! ! A27 A(7,9,8) 44.126 -DE/DX = 0.0 ! ! A28 A(7,9,10) 88.5076 -DE/DX = 0.0 ! ! A29 A(7,9,11) 83.1889 -DE/DX = 0.0 ! ! A30 A(7,9,12) 129.4132 -DE/DX = 0.0 ! ! A31 A(8,9,10) 86.7983 -DE/DX = 0.0 ! ! A32 A(8,9,11) 124.4235 -DE/DX = 0.0 ! ! A33 A(8,9,12) 92.2715 -DE/DX = 0.0 ! ! A34 A(10,9,11) 112.4944 -DE/DX = 0.0 ! ! A35 A(10,9,12) 118.2534 -DE/DX = 0.0 ! ! A36 A(11,9,12) 117.9645 -DE/DX = 0.0 ! ! A37 A(9,12,13) 119.9511 -DE/DX = 0.0 ! ! A38 A(9,12,14) 117.6354 -DE/DX = 0.0 ! ! A39 A(13,12,14) 117.6354 -DE/DX = 0.0 ! ! A40 A(1,13,12) 103.6352 -DE/DX = 0.0 ! ! A41 A(2,13,3) 44.1259 -DE/DX = 0.0 ! ! A42 A(2,13,12) 129.4131 -DE/DX = 0.0 ! ! A43 A(2,13,15) 88.5075 -DE/DX = 0.0 ! ! A44 A(2,13,16) 83.1888 -DE/DX = 0.0 ! ! A45 A(3,13,12) 92.2715 -DE/DX = 0.0 ! ! A46 A(3,13,15) 86.7982 -DE/DX = 0.0 ! ! A47 A(3,13,16) 124.4234 -DE/DX = 0.0 ! ! A48 A(12,13,15) 118.2534 -DE/DX = 0.0 ! ! A49 A(12,13,16) 117.9646 -DE/DX = 0.0 ! ! A50 A(15,13,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.5759 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 22.6226 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -41.4311 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 163.6156 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) 65.1818 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) -89.7715 -DE/DX = 0.0 ! ! D7 D(15,1,4,5) 63.7876 -DE/DX = 0.0 ! ! D8 D(15,1,4,6) -91.1657 -DE/DX = 0.0 ! ! D9 D(16,1,4,5) 89.991 -DE/DX = 0.0 ! ! D10 D(16,1,4,6) -64.9623 -DE/DX = 0.0 ! ! D11 D(4,1,13,12) -54.0215 -DE/DX = 0.0 ! ! D12 D(1,4,5,7) -177.5757 -DE/DX = 0.0 ! ! D13 D(1,4,5,8) 41.431 -DE/DX = 0.0 ! ! D14 D(1,4,5,9) -65.1817 -DE/DX = 0.0 ! ! D15 D(1,4,5,10) -63.7876 -DE/DX = 0.0 ! ! D16 D(1,4,5,11) -89.9909 -DE/DX = 0.0 ! ! D17 D(6,4,5,7) -22.6224 -DE/DX = 0.0 ! ! D18 D(6,4,5,8) -163.6157 -DE/DX = 0.0 ! ! D19 D(6,4,5,9) 89.7716 -DE/DX = 0.0 ! ! D20 D(6,4,5,10) 91.1656 -DE/DX = 0.0 ! ! D21 D(6,4,5,11) 64.9624 -DE/DX = 0.0 ! ! D22 D(4,5,9,12) 54.0215 -DE/DX = 0.0 ! ! D23 D(5,9,12,13) -65.1818 -DE/DX = 0.0 ! ! D24 D(5,9,12,14) 89.7715 -DE/DX = 0.0 ! ! D25 D(7,9,12,13) -63.7876 -DE/DX = 0.0 ! ! D26 D(7,9,12,14) 91.1657 -DE/DX = 0.0 ! ! D27 D(8,9,12,13) -89.991 -DE/DX = 0.0 ! ! D28 D(8,9,12,14) 64.9623 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -177.5759 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -22.6226 -DE/DX = 0.0 ! ! D31 D(11,9,12,13) 41.4311 -DE/DX = 0.0 ! ! D32 D(11,9,12,14) -163.6156 -DE/DX = 0.0 ! ! D33 D(9,12,13,1) 65.1817 -DE/DX = 0.0 ! ! D34 D(9,12,13,2) 63.7876 -DE/DX = 0.0 ! ! D35 D(9,12,13,3) 89.9909 -DE/DX = 0.0 ! ! D36 D(9,12,13,15) 177.5757 -DE/DX = 0.0 ! ! D37 D(9,12,13,16) -41.431 -DE/DX = 0.0 ! ! D38 D(14,12,13,1) -89.7716 -DE/DX = 0.0 ! ! D39 D(14,12,13,2) -91.1656 -DE/DX = 0.0 ! ! D40 D(14,12,13,3) -64.9624 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) 22.6224 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) 163.6157 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP80|Freq|RB3LYP|6-31G(d)|C6H10|NHT10|31-Oct-2012|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq||Ch air631g freq||0,1|C,-0.950342,1.218629,0.254201|H,-1.311605,2.145263,- 0.191536|H,-0.814234,1.299892,1.331184|C,-1.431401,0.000006,-0.260172| C,-0.950353,-1.218621,0.254202|H,-1.82319,0.000007,-1.277903|H,-1.3116 22,-2.145252,-0.191537|H,-0.814244,-1.299886,1.331184|C,0.950342,-1.21 86290435,-0.2542013478|H,1.311605,-2.1452630435,0.1915356522|H,0.81423 4,-1.2998920435,-1.3311843478|C,1.431401,-0.0000060435,0.2601716522|C, 0.950353,1.2186209565,-0.2542023478|H,1.82319,-0.0000070435,1.27790265 22|H,1.311622,2.1452519565,0.1915366522|H,0.814244,1.2998859565,-1.331 1843478||Version=EM64W-G09RevC.01|State=1-AG|HF=-234.556983|RMSD=7.865 e-010|RMSF=1.238e-005|ZeroPoint=0.1420542|Thermal=0.1479749|Dipole=0., 0.,0.|DipoleDeriv=0.2137433,-0.0457984,0.0457925,-0.1370912,0.0522429, -0.0642461,-0.0795657,0.078627,0.1129561,0.0579106,0.1228778,-0.011374 8,0.058322,-0.0820574,0.0343324,-0.0191368,0.0298681,0.0188679,0.00962 71,0.0097847,-0.0274765,0.0289522,0.0119847,0.0128147,0.0186116,-0.042 5729,-0.1095631,-0.6936203,0.0000032,0.0270769,0.0000028,0.0232316,0.0 000001,0.2980147,-0.0000013,0.0712079,0.2137433,0.045796,0.0457935,0.1 3709,0.0522421,0.0642456,-0.079566,-0.0786256,0.1129555,0.1310592,-0.0 000006,-0.0409597,-0.0000006,0.0124271,0.,-0.1378324,0.0000005,-0.1157 3,0.0579096,-0.1228782,-0.0113751,-0.058323,-0.0820561,-0.0343322,-0.0 191374,-0.0298683,0.0188678,0.0096272,-0.0097844,-0.027477,-0.0289522, 0.011985,-0.0128144,0.0186119,0.0425725,-0.1095622,0.2137433,-0.045798 4,0.0457925,-0.1370912,0.052243,-0.0642461,-0.0795657,0.0786271,0.1129 561,0.0579106,0.1228778,-0.0113748,0.058322,-0.0820574,0.0343324,-0.01 91368,0.0298681,0.0188679,0.0096271,0.0097847,-0.0274765,0.0289522,0.0 119847,0.0128147,0.0186116,-0.0425729,-0.1095631,-0.6936203,0.0000032, 0.0270769,0.0000028,0.0232316,0.0000001,0.2980147,-0.0000013,0.0712079 ,0.2137433,0.045796,0.0457935,0.13709,0.0522421,0.0642456,-0.079566,-0 .0786257,0.1129555,0.1310592,-0.0000006,-0.0409597,-0.0000006,0.012427 1,0.,-0.1378324,0.0000005,-0.11573,0.0579096,-0.1228782,-0.0113751,-0. 058323,-0.0820561,-0.0343322,-0.0191374,-0.0298683,0.0188678,0.0096272 ,-0.0097845,-0.027477,-0.0289522,0.011985,-0.0128144,0.0186119,0.04257 25,-0.1095622|Polar=72.8638188,0.0000155,75.898078,6.0170408,-0.000022 ,53.2311424|PG=CI [X(C6H10)]|NImag=1||0.11907316,-0.04002292,0.6722692 2,0.14223765,0.01994231,0.60364449,-0.06293841,0.08787695,-0.04663357, 0.06956121,0.07648908,-0.25290983,0.09651479,-0.08388260,0.27008273,-0 .04720520,0.09617362,-0.10335160,0.04689004,-0.10532126,0.10327824,-0. 02802979,0.00602744,-0.03651948,-0.00108091,-0.00156660,-0.01055068,0. 04747497,-0.00226210,-0.05784801,-0.01463142,0.00236247,0.00389003,0.0 2631699,0.00329348,0.05522199,-0.04592093,-0.01828332,-0.32788084,-0.0 0108216,-0.00178908,-0.00980120,0.04488473,0.01988004,0.34594652,-0.07 383267,-0.07499625,-0.05316452,0.00657347,0.01275608,0.00604477,-0.004 03257,-0.00387915,-0.00139854,0.28007743,-0.01741424,-0.27550841,-0.08 530963,-0.01684594,-0.01882245,-0.00862226,-0.01019913,0.00173053,0.00 232793,0.00000181,0.65367417,-0.04798545,-0.09236299,-0.14150897,0.006 54979,0.01385585,0.00622748,-0.01597664,-0.02855638,-0.00889451,0.2074 3729,-0.00000075,0.56917243,0.05186933,0.02076129,0.00855581,0.0001661 6,-0.00344658,-0.00052781,-0.00745479,-0.00074002,0.00175389,-0.073831 85,0.01741238,-0.04798460,0.11907316,-0.02076224,-0.05260979,0.0061198 2,-0.00091653,-0.00384548,-0.00276591,0.00412061,0.00132670,0.00002118 ,0.07499443,-0.27550902,0.09236347,0.04002703,0.67226783,0.00855577,-0 .00611989,0.01229769,-0.00337082,-0.00349185,0.00058029,0.00068104,-0. 00060186,0.00078611,-0.05316380,0.08531010,-0.14150914,0.14223806,-0.0 1994377,0.60364647,-0.00083833,0.00036209,-0.01035350,-0.00328665,-0.0 0041163,0.00186258,0.00446763,-0.00088233,-0.00126961,-0.06929116,0.,- 0.09241752,-0.00083827,-0.00036207,-0.01035323,0.06733066,-0.00851294, 0.00154131,-0.02906453,0.00061951,0.00127297,0.00027587,-0.00323287,-0 .00422667,-0.00166834,-0.00000004,-0.05763868,0.00000023,0.00851297,0. 00154124,0.02906462,0.00000005,0.06017819,-0.00339567,0.00113819,-0.00 981910,0.00192058,-0.00005085,0.00045661,-0.00309795,-0.00222443,0.001 10518,-0.10338455,0.00000030,-0.28892393,-0.00339571,-0.00113817,-0.00 981913,0.11212938,-0.00000033,0.30488974,0.00016621,0.00091649,-0.0033 7078,0.00037147,0.00057613,-0.00028293,-0.00007371,-0.00030144,-0.0005 6431,0.00657349,0.01684568,0.00654967,-0.06293946,-0.08787788,-0.04663 427,-0.00328666,-0.00061946,0.00192059,0.06956236,0.00344656,-0.003845 51,0.00349188,-0.00057615,-0.00132128,-0.00073710,-0.00002386,0.000188 51,-0.00001561,-0.01275626,-0.01882250,-0.01385592,-0.07649010,-0.2529 0800,-0.09651454,0.00041166,0.00127297,0.00005084,0.08388369,0.2700808 8,-0.00052780,0.00276592,0.00058028,-0.00028292,0.00073711,0.00073951, -0.00007323,0.00058255,0.00045791,0.00604483,0.00862224,0.00622749,-0. 04720593,-0.09617341,-0.10335200,0.00186258,-0.00027587,0.00045661,0.0 4689082,0.10532101,0.10327861,-0.00745483,-0.00412054,0.00068104,-0.00 007370,0.00002386,-0.00007323,0.00144958,-0.00000057,0.00067447,-0.004 03246,0.01019918,-0.01597638,-0.02802970,-0.00602758,-0.03652007,0.004 46767,0.00323279,-0.00309793,-0.00108093,0.00156665,-0.01055086,0.0474 7488,0.00074009,0.00132674,0.00060185,0.00030145,0.00018850,-0.0005825 5,0.00000056,-0.00039164,-0.00076378,0.00387919,0.00173045,0.02855648, 0.00226196,-0.05784789,0.01463208,0.00088226,-0.00422670,0.00222446,-0 .00236244,0.00389007,-0.02631689,-0.00329351,0.05522189,0.00175390,-0. 00002118,0.00078611,-0.00056431,0.00001561,0.00045790,0.00067446,0.000 76376,0.00008961,-0.00139855,-0.00232795,-0.00889443,-0.04592143,0.018 28406,-0.32788226,-0.00126960,0.00166834,0.00110518,-0.00108214,0.0017 8911,-0.00980117,0.04488515,-0.01988075,0.34594786,-0.04823198,-0.0266 3690,-0.00384384,0.00196279,-0.00041543,-0.00186969,0.00456784,-0.0000 5018,-0.00162663,-0.02706109,0.07802298,-0.00472704,0.09767138,-0.0419 9761,-0.00587646,0.00047105,0.00020951,0.00047074,-0.01121294,0.000926 01,0.00583451,-0.01618173,-0.00175967,0.00412614,0.11907316,-0.0266369 0,-0.01615405,-0.00009410,0.00145019,0.00060848,-0.00093914,0.00309955 ,0.00018689,-0.00102730,0.00113072,0.02605802,-0.00671946,0.04199648,- 0.04346847,-0.00150333,-0.00001895,0.00028917,0.00010986,-0.01188886,0 .00071704,0.00526588,-0.00593677,-0.00065278,0.00167495,-0.04002292,0. 67226922,-0.00384384,-0.00009410,-0.00010830,-0.00023908,0.00005254,0. 00007198,-0.00015773,0.00003848,0.00028628,-0.00366308,0.00092588,0.00 062575,-0.00587646,0.00150340,-0.03320197,-0.00042492,0.00000246,-0.00 030098,-0.00466576,-0.00026026,0.00161213,0.01743823,0.00016652,-0.003 73294,0.14223765,0.01994231,0.60364449,0.00196279,0.00145019,-0.000239 08,-0.00027506,-0.00004161,0.00006399,-0.00030550,-0.00003363,0.000115 01,-0.00134425,-0.00216406,0.00198637,-0.01121278,0.01188893,-0.004665 76,0.00001491,-0.00019846,-0.00005291,0.00059061,-0.00023610,-0.000653 61,0.00127664,0.00039558,0.00001933,-0.06293841,0.08787695,-0.04663357 ,0.06956121,-0.00041543,0.00060848,0.00005254,-0.00004161,-0.00000751, -0.00000693,0.00003005,-0.00004569,0.00003405,0.00040004,-0.00008948,- 0.00039695,-0.00092593,0.00071697,0.00026029,-0.00001752,0.00002880,-0 .00000509,0.00023610,0.00025928,-0.00003218,0.00019657,-0.00000606,-0. 00037604,0.07648908,-0.25290983,0.09651479,-0.08388260,0.27008273,-0.0 0186969,-0.00093914,0.00007198,0.00006399,-0.00000693,-0.00004533,0.00 024951,-0.00000625,-0.00011064,0.00064279,0.00183438,-0.00070101,0.005 83447,-0.00526594,0.00161213,0.00003147,-0.00007587,0.00021828,-0.0006 5361,0.00003218,0.00005216,-0.00045646,-0.00030981,0.00031520,-0.04720 520,0.09617362,-0.10335160,0.04689004,-0.10532126,0.10327824,0.0045678 4,0.00309955,-0.00015773,-0.00030550,0.00003005,0.00024951,-0.00057801 ,-0.00002149,0.00011923,0.00120655,-0.00767796,0.00276205,-0.01618161, 0.00593688,0.01743820,0.00000733,0.00022264,-0.00040587,0.00127663,-0. 00019658,-0.00045646,-0.00271365,0.00018727,0.00042881,-0.02802979,0.0 0602744,-0.03651948,-0.00108091,-0.00156660,-0.01055068,0.04747497,-0. 00005018,0.00018689,0.00003848,-0.00003363,-0.00004569,-0.00000625,-0. 00002149,0.00001711,0.00006468,0.00155195,0.00042698,-0.00173869,0.001 75981,-0.00065286,-0.00016667,-0.00021395,0.00009222,0.00018044,-0.000 39560,-0.00000605,0.00030981,-0.00018724,0.00008997,-0.00021105,-0.002 26210,-0.05784801,-0.01463142,0.00236247,0.00389003,0.02631699,0.00329 348,0.05522199,-0.00162663,-0.00102730,0.00028628,0.00011501,0.0000340 5,-0.00011064,0.00011923,0.00006468,-0.00004515,-0.00077884,0.00245293 ,0.00104086,0.00412608,-0.00167497,-0.00373292,0.00051948,-0.00014549, 0.00015375,0.00001933,0.00037604,0.00031520,0.00042882,0.00021105,0.00 028384,-0.04592093,-0.01828332,-0.32788084,-0.00108216,-0.00178908,-0. 00980120,0.04488473,0.01988004,0.34594652,-0.02706109,0.00113072,-0.00 366308,-0.00134425,0.00040004,0.00064279,0.00120655,0.00155195,-0.0007 7884,-0.01453065,-0.00000022,0.00040881,-0.02706170,-0.00113031,-0.003 66308,0.00072512,0.,0.00017257,-0.00134423,-0.00040003,0.00064277,0.00 120658,-0.00155196,-0.00077886,-0.07383267,-0.07499625,-0.05316452,0.0 0657347,0.01275608,0.00604477,-0.00403257,-0.00387915,-0.00139854,0.28 007743,0.07802298,0.02605802,0.00092588,-0.00216406,-0.00008948,0.0018 3438,-0.00767796,0.00042698,0.00245293,-0.00000022,-0.06313893,0.00000 003,-0.07802252,0.02605871,-0.00092587,0.,-0.00048682,0.,0.00216407,-0 .00008949,-0.00183438,0.00767797,0.00042693,-0.00245295,-0.01741424,-0 .27550841,-0.08530963,-0.01684594,-0.01882245,-0.00862226,-0.01019913, 0.00173053,0.00232793,0.00000181,0.65367417,-0.00472704,-0.00671946,0. 00062575,0.00198637,-0.00039695,-0.00070101,0.00276205,-0.00173869,0.0 0104086,0.00040881,0.00000003,0.00574555,-0.00472692,0.00671946,0.0006 2574,-0.00064788,0.,0.00042685,0.00198637,0.00039693,-0.00070100,0.002 76208,0.00173868,0.00104085,-0.04798545,-0.09236299,-0.14150897,0.0065 4979,0.01385585,0.00622748,-0.01597664,-0.02855638,-0.00889451,0.20743 729,-0.00000075,0.56917243,0.09767138,0.04199648,-0.00587646,-0.011212 78,-0.00092593,0.00583447,-0.01618161,0.00175981,0.00412608,-0.0270617 0,-0.07802252,-0.00472692,-0.04823155,0.02663719,-0.00384387,0.0004710 6,-0.00020951,0.00047074,0.00196278,0.00041542,-0.00186967,0.00456784, 0.00005015,-0.00162663,0.05186933,0.02076129,0.00855581,0.00016616,-0. 00344658,-0.00052781,-0.00745479,-0.00074002,0.00175389,-0.07383185,0. 01741238,-0.04798460,0.11907316,-0.04199761,-0.04346847,0.00150340,0.0 1188893,0.00071697,-0.00526594,0.00593688,-0.00065286,-0.00167497,-0.0 0113031,0.02605871,0.00671946,0.02663719,-0.01615451,0.00009416,0.0000 1895,0.00028917,-0.00010986,-0.00145019,0.00060848,0.00093915,-0.00309 959,0.00018691,0.00102732,-0.02076224,-0.05260979,0.00611982,-0.000916 53,-0.00384548,-0.00276591,0.00412061,0.00132670,0.00002118,0.07499443 ,-0.27550902,0.09236347,0.04002703,0.67226783,-0.00587646,-0.00150333, -0.03320197,-0.00466576,0.00026029,0.00161213,0.01743820,-0.00016667,- 0.00373292,-0.00366308,-0.00092587,0.00062574,-0.00384387,0.00009416,- 0.00010830,-0.00042492,-0.00000245,-0.00030098,-0.00023908,-0.00005254 ,0.00007198,-0.00015773,-0.00003848,0.00028628,0.00855577,-0.00611989, 0.01229769,-0.00337082,-0.00349185,0.00058029,0.00068104,-0.00060186,0 .00078611,-0.05316380,0.08531010,-0.14150914,0.14223806,-0.01994377,0. 60364647,0.00047105,-0.00001895,-0.00042492,0.00001491,-0.00001752,0.0 0003147,0.00000733,-0.00021395,0.00051948,0.00072512,0.,-0.00064788,0. 00047106,0.00001895,-0.00042492,-0.00043660,0.,0.00020477,0.00001491,0 .00001752,0.00003147,0.00000733,0.00021395,0.00051948,-0.00083833,0.00 036209,-0.01035350,-0.00328665,-0.00041163,0.00186258,0.00446763,-0.00 088233,-0.00126961,-0.06929116,0.,-0.09241752,-0.00083827,-0.00036207, -0.01035323,0.06733066,0.00020951,0.00028917,0.00000246,-0.00019846,0. 00002880,-0.00007587,0.00022264,0.00009222,-0.00014549,0.,-0.00048682, 0.,-0.00020951,0.00028917,-0.00000245,0.,-0.00004820,0.,0.00019846,0.0 0002880,0.00007587,-0.00022265,0.00009222,0.00014549,-0.00851294,0.001 54131,-0.02906453,0.00061951,0.00127297,0.00027587,-0.00323287,-0.0042 2667,-0.00166834,-0.00000004,-0.05763868,0.00000023,0.00851297,0.00154 124,0.02906462,0.00000005,0.06017819,0.00047074,0.00010986,-0.00030098 ,-0.00005291,-0.00000509,0.00021828,-0.00040587,0.00018044,0.00015375, 0.00017257,0.,0.00042685,0.00047074,-0.00010986,-0.00030098,0.00020477 ,0.,-0.00002011,-0.00005291,0.00000510,0.00021828,-0.00040587,-0.00018 043,0.00015375,-0.00339567,0.00113819,-0.00981910,0.00192058,-0.000050 85,0.00045661,-0.00309795,-0.00222443,0.00110518,-0.10338455,0.0000003 0,-0.28892393,-0.00339571,-0.00113817,-0.00981913,0.11212938,-0.000000 33,0.30488974,-0.01121294,-0.01188886,-0.00466576,0.00059061,0.0002361 0,-0.00065361,0.00127663,-0.00039560,0.00001933,-0.00134423,0.00216407 ,0.00198637,0.00196278,-0.00145019,-0.00023908,0.00001491,0.00019846,- 0.00005291,-0.00027505,0.00004162,0.00006399,-0.00030550,0.00003363,0. 00011501,0.00016621,0.00091649,-0.00337078,0.00037147,0.00057613,-0.00 028293,-0.00007371,-0.00030144,-0.00056431,0.00657349,0.01684568,0.006 54967,-0.06293946,-0.08787788,-0.04663427,-0.00328666,-0.00061946,0.00 192059,0.06956236,0.00092601,0.00071704,-0.00026026,-0.00023610,0.0002 5928,0.00003218,-0.00019658,-0.00000605,0.00037604,-0.00040003,-0.0000 8949,0.00039693,0.00041542,0.00060848,-0.00005254,0.00001752,0.0000288 0,0.00000510,0.00004162,-0.00000751,0.00000693,-0.00003005,-0.00004570 ,-0.00003405,0.00344656,-0.00384551,0.00349188,-0.00057615,-0.00132128 ,-0.00073710,-0.00002386,0.00018851,-0.00001561,-0.01275626,-0.0188225 0,-0.01385592,-0.07649010,-0.25290800,-0.09651454,0.00041166,0.0012729 7,0.00005084,0.08388369,0.27008088,0.00583451,0.00526588,0.00161213,-0 .00065361,-0.00003218,0.00005216,-0.00045646,0.00030981,0.00031520,0.0 0064277,-0.00183438,-0.00070100,-0.00186967,0.00093915,0.00007198,0.00 003147,0.00007587,0.00021828,0.00006399,0.00000693,-0.00004533,0.00024 951,0.00000625,-0.00011064,-0.00052780,0.00276592,0.00058028,-0.000282 92,0.00073711,0.00073951,-0.00007323,0.00058255,0.00045791,0.00604483, 0.00862224,0.00622749,-0.04720593,-0.09617341,-0.10335200,0.00186258,- 0.00027587,0.00045661,0.04689082,0.10532101,0.10327861,-0.01618173,-0. 00593677,0.01743823,0.00127664,0.00019657,-0.00045646,-0.00271365,-0.0 0018724,0.00042882,0.00120658,0.00767797,0.00276208,0.00456784,-0.0030 9959,-0.00015773,0.00000733,-0.00022265,-0.00040587,-0.00030550,-0.000 03005,0.00024951,-0.00057802,0.00002149,0.00011923,-0.00745483,-0.0041 2054,0.00068104,-0.00007370,0.00002386,-0.00007323,0.00144958,-0.00000 057,0.00067447,-0.00403246,0.01019918,-0.01597638,-0.02802970,-0.00602 758,-0.03652007,0.00446767,0.00323279,-0.00309793,-0.00108093,0.001566 65,-0.01055086,0.04747488,-0.00175967,-0.00065278,0.00016652,0.0003955 8,-0.00000606,-0.00030981,0.00018727,0.00008997,0.00021105,-0.00155196 ,0.00042693,0.00173868,0.00005015,0.00018691,-0.00003848,0.00021395,0. 00009222,-0.00018043,0.00003363,-0.00004570,0.00000625,0.00002149,0.00 001711,-0.00006468,0.00074009,0.00132674,0.00060185,0.00030145,0.00018 850,-0.00058255,0.00000056,-0.00039164,-0.00076378,0.00387919,0.001730 45,0.02855648,0.00226196,-0.05784789,0.01463208,0.00088226,-0.00422670 ,0.00222446,-0.00236244,0.00389007,-0.02631689,-0.00329351,0.05522189, 0.00412614,0.00167495,-0.00373294,0.00001933,-0.00037604,0.00031520,0. 00042881,-0.00021105,0.00028384,-0.00077886,-0.00245295,0.00104085,-0. 00162663,0.00102732,0.00028628,0.00051948,0.00014549,0.00015375,0.0001 1501,-0.00003405,-0.00011064,0.00011923,-0.00006468,-0.00004515,0.0017 5390,-0.00002118,0.00078611,-0.00056431,0.00001561,0.00045790,0.000674 46,0.00076376,0.00008961,-0.00139855,-0.00232795,-0.00889443,-0.045921 43,0.01828406,-0.32788226,-0.00126960,0.00166834,0.00110518,-0.0010821 4,0.00178911,-0.00980117,0.04488515,-0.01988075,0.34594786||-0.0000006 2,-0.00002910,-0.00001172,-0.00000123,0.00000494,0.00000053,0.00000419 ,0.00000010,0.00000364,0.00001215,0.00000008,0.00003712,-0.00000087,0. 00002926,-0.00001088,-0.00000428,-0.00000002,-0.00000784,-0.00000116,- 0.00000507,0.00000030,0.00000432,-0.00000011,0.00000320,0.00000062,0.0 0002910,0.00001172,0.00000123,-0.00000494,-0.00000053,-0.00000419,-0.0 0000010,-0.00000364,-0.00001215,-0.00000008,-0.00003712,0.00000087,-0. 00002926,0.00001088,0.00000428,0.00000002,0.00000784,0.00000116,0.0000 0507,-0.00000030,-0.00000432,0.00000011,-0.00000320|||@ SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 3 minutes 18.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 31 22:33:52 2012.