Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4932. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Tran sition Structures\BN711ANTI2QST2.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt freq rb3lyp/6-31g(d) scrf=check guess=tcheck geom=connectivity -------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,40=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=1,70=2,71=1,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(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=1,70=5,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.0699 1.20636 0.17847 C -1.38976 0.00005 -0.41408 C -1.07001 -1.20636 0.1783 C 1.06994 -1.20641 0.17837 C 1.38976 -0.00006 -0.41408 C 1.06998 1.20631 0.1784 H -1.27546 2.124 -0.34019 H -1.56782 0.00019 -1.47564 H 1.56782 0.00001 -1.47564 H 1.09624 1.28092 1.2497 H 1.27556 2.1239 -0.34034 H -1.0961 1.28088 1.24978 H -1.27667 -2.12409 -0.33978 H -1.09596 -1.28051 1.24968 H 1.09583 -1.28047 1.24975 H 1.27656 -2.12419 -0.33964 Add virtual bond connecting atoms C4 and C3 Dist= 4.04D+00. Add virtual bond connecting atoms C6 and C1 Dist= 4.04D+00. Add virtual bond connecting atoms H10 and H12 Dist= 4.14D+00. Add virtual bond connecting atoms H15 and H14 Dist= 4.14D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 estimate D2E/DX2 ! ! R2 R(1,6) 2.1399 estimate D2E/DX2 ! ! R3 R(1,7) 1.0739 estimate D2E/DX2 ! ! R4 R(1,12) 1.0742 estimate D2E/DX2 ! ! R5 R(2,3) 1.3815 estimate D2E/DX2 ! ! R6 R(2,8) 1.0764 estimate D2E/DX2 ! ! R7 R(3,4) 2.1399 estimate D2E/DX2 ! ! R8 R(3,13) 1.0739 estimate D2E/DX2 ! ! R9 R(3,14) 1.0743 estimate D2E/DX2 ! ! R10 R(4,5) 1.3815 estimate D2E/DX2 ! ! R11 R(4,15) 1.0743 estimate D2E/DX2 ! ! R12 R(4,16) 1.0739 estimate D2E/DX2 ! ! R13 R(5,6) 1.3815 estimate D2E/DX2 ! ! R14 R(5,9) 1.0764 estimate D2E/DX2 ! ! R15 R(6,10) 1.0742 estimate D2E/DX2 ! ! R16 R(6,11) 1.0739 estimate D2E/DX2 ! ! R17 R(10,12) 2.1923 estimate D2E/DX2 ! ! R18 R(14,15) 2.1918 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.3849 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.6464 estimate D2E/DX2 ! ! A3 A(2,1,12) 118.8603 estimate D2E/DX2 ! ! A4 A(6,1,7) 101.035 estimate D2E/DX2 ! ! A5 A(6,1,12) 91.3994 estimate D2E/DX2 ! ! A6 A(7,1,12) 114.6894 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.6688 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.4633 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.47 estimate D2E/DX2 ! ! A10 A(2,3,4) 103.3842 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.6597 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.8373 estimate D2E/DX2 ! ! A13 A(4,3,13) 101.094 estimate D2E/DX2 ! ! A14 A(4,3,14) 91.382 estimate D2E/DX2 ! ! A15 A(13,3,14) 114.6764 estimate D2E/DX2 ! ! A16 A(3,4,5) 103.3837 estimate D2E/DX2 ! ! A17 A(3,4,15) 91.3829 estimate D2E/DX2 ! ! A18 A(3,4,16) 101.0931 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.8367 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.6605 estimate D2E/DX2 ! ! A21 A(15,4,16) 114.6765 estimate D2E/DX2 ! ! A22 A(4,5,6) 121.6688 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.4699 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.4633 estimate D2E/DX2 ! ! A25 A(1,6,5) 103.3853 estimate D2E/DX2 ! ! A26 A(1,6,10) 91.3986 estimate D2E/DX2 ! ! A27 A(1,6,11) 101.0359 estimate D2E/DX2 ! ! A28 A(5,6,10) 118.8609 estimate D2E/DX2 ! ! A29 A(5,6,11) 119.6456 estimate D2E/DX2 ! ! A30 A(10,6,11) 114.6893 estimate D2E/DX2 ! ! A31 A(6,10,12) 88.6014 estimate D2E/DX2 ! ! A32 A(1,12,10) 88.6006 estimate D2E/DX2 ! ! A33 A(3,14,15) 88.618 estimate D2E/DX2 ! ! A34 A(4,15,14) 88.6171 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 64.7655 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -93.8947 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 175.9775 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 17.3173 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -34.4302 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 166.9096 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.0041 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -120.1445 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 124.3591 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -124.3674 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 115.4922 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -0.0043 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 120.1359 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -0.0045 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -115.501 estimate D2E/DX2 ! ! D16 D(2,1,12,10) 106.1349 estimate D2E/DX2 ! ! D17 D(6,1,12,10) 0.0022 estimate D2E/DX2 ! ! D18 D(7,1,12,10) -102.8219 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -64.7611 estimate D2E/DX2 ! ! D20 D(1,2,3,13) -176.0525 estimate D2E/DX2 ! ! D21 D(1,2,3,14) 34.4059 estimate D2E/DX2 ! ! D22 D(8,2,3,4) 93.8977 estimate D2E/DX2 ! ! D23 D(8,2,3,13) -17.3937 estimate D2E/DX2 ! ! D24 D(8,2,3,14) -166.9353 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -0.0041 estimate D2E/DX2 ! ! D26 D(2,3,4,15) 120.1064 estimate D2E/DX2 ! ! D27 D(2,3,4,16) -124.407 estimate D2E/DX2 ! ! D28 D(13,3,4,5) 124.3986 estimate D2E/DX2 ! ! D29 D(13,3,4,15) -115.491 estimate D2E/DX2 ! ! D30 D(13,3,4,16) -0.0043 estimate D2E/DX2 ! ! D31 D(14,3,4,5) -120.1149 estimate D2E/DX2 ! ! D32 D(14,3,4,15) -0.0045 estimate D2E/DX2 ! ! D33 D(14,3,4,16) 115.4821 estimate D2E/DX2 ! ! D34 D(2,3,14,15) -106.1153 estimate D2E/DX2 ! ! D35 D(4,3,14,15) 0.0022 estimate D2E/DX2 ! ! D36 D(13,3,14,15) 102.8818 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 64.7649 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -93.8939 estimate D2E/DX2 ! ! D39 D(15,4,5,6) -34.4027 estimate D2E/DX2 ! ! D40 D(15,4,5,9) 166.9385 estimate D2E/DX2 ! ! D41 D(16,4,5,6) 176.0551 estimate D2E/DX2 ! ! D42 D(16,4,5,9) 17.3963 estimate D2E/DX2 ! ! D43 D(3,4,15,14) 0.0022 estimate D2E/DX2 ! ! D44 D(5,4,15,14) 106.1196 estimate D2E/DX2 ! ! D45 D(16,4,15,14) -102.8768 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -64.7617 estimate D2E/DX2 ! ! D47 D(4,5,6,10) 34.4334 estimate D2E/DX2 ! ! D48 D(4,5,6,11) -175.9748 estimate D2E/DX2 ! ! D49 D(9,5,6,1) 93.8985 estimate D2E/DX2 ! ! D50 D(9,5,6,10) -166.9064 estimate D2E/DX2 ! ! D51 D(9,5,6,11) -17.3147 estimate D2E/DX2 ! ! D52 D(1,6,10,12) 0.0022 estimate D2E/DX2 ! ! D53 D(5,6,10,12) -106.1306 estimate D2E/DX2 ! ! D54 D(11,6,10,12) 102.827 estimate D2E/DX2 ! ! D55 D(6,10,12,1) -0.0044 estimate D2E/DX2 ! ! D56 D(3,14,15,4) -0.0044 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 -1.069903 1.206358 0.178469 2 6 0 -1.389758 0.000046 -0.414075 3 6 0 -1.070014 -1.206359 0.178299 4 6 0 1.069935 -1.206407 0.178365 5 6 0 1.389758 -0.000058 -0.414075 6 6 0 1.069982 1.206310 0.178403 7 1 0 -1.275458 2.124003 -0.340193 8 1 0 -1.567815 0.000189 -1.475637 9 1 0 1.567815 0.000014 -1.475637 10 1 0 1.096235 1.280918 1.249704 11 1 0 1.275564 2.123904 -0.340339 12 1 0 -1.096103 1.280883 1.249777 13 1 0 -1.276665 -2.124087 -0.339782 14 1 0 -1.095958 -1.280505 1.249675 15 1 0 1.095827 -1.280470 1.249748 16 1 0 1.276559 -2.124187 -0.339636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381522 0.000000 3 C 2.412717 1.381505 0.000000 4 C 3.224956 2.802963 2.139949 0.000000 5 C 2.802941 2.779516 2.802953 1.381503 0.000000 6 C 2.139885 2.802931 3.224989 2.412717 1.381525 7 H 1.073935 2.128313 3.376737 4.106264 3.408881 8 H 2.106852 1.076391 2.106910 3.339060 3.142316 9 H 3.338995 3.142316 3.339009 2.106907 1.076391 10 H 2.417697 3.254067 3.468010 2.708366 2.120192 11 H 2.571433 3.408834 4.106260 3.376730 2.128307 12 H 1.074217 2.120184 2.708342 3.467889 3.254031 13 H 3.376862 2.128439 1.073935 2.572381 3.409814 14 H 2.707886 2.119951 1.074252 2.417496 3.253674 15 H 3.467324 3.253638 2.417512 1.074252 2.119943 16 H 4.106927 3.409861 2.572367 1.073936 2.128445 6 7 8 9 10 6 C 0.000000 7 H 2.571418 0.000000 8 H 3.338944 2.425962 0.000000 9 H 2.106855 3.726226 3.135630 0.000000 10 H 1.074217 2.977162 4.020561 3.048046 0.000000 11 H 1.073935 2.551022 3.726107 2.425947 1.808596 12 H 2.417711 1.808597 3.048044 4.020568 2.192338 13 H 4.106922 4.248090 2.426414 3.727337 4.444230 14 H 3.467444 3.761725 3.047975 4.020291 3.371439 15 H 2.707863 4.443123 4.020298 3.047972 2.561388 16 H 3.376870 4.955796 3.727457 2.426429 3.762082 11 12 13 14 15 11 H 0.000000 12 H 2.977240 0.000000 13 H 4.955734 3.762063 0.000000 14 H 4.443227 2.561388 1.808496 0.000000 15 H 3.761708 3.371214 2.977753 2.191785 0.000000 16 H 4.248091 4.444127 2.553224 2.977675 1.808498 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069904 -1.206357 0.178469 2 6 0 1.389758 -0.000045 -0.414075 3 6 0 1.070013 1.206360 0.178299 4 6 0 -1.069936 1.206406 0.178365 5 6 0 -1.389758 0.000057 -0.414075 6 6 0 -1.069981 -1.206311 0.178403 7 1 0 1.275459 -2.124002 -0.340193 8 1 0 1.567815 -0.000188 -1.475637 9 1 0 -1.567815 -0.000015 -1.475637 10 1 0 -1.096234 -1.280919 1.249704 11 1 0 -1.275563 -2.123905 -0.340339 12 1 0 1.096104 -1.280882 1.249777 13 1 0 1.276664 2.124088 -0.339782 14 1 0 1.095957 1.280506 1.249675 15 1 0 -1.095828 1.280469 1.249748 16 1 0 -1.276560 2.124186 -0.339636 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349096 3.7587300 2.3802619 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8299955137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.71D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\BN711ANTI2QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.000000 0.000000 0.000000 1.000000 Ang=-180.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.540472101 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0087 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17905 -10.17905 -10.17904 -10.17904 -10.16595 Alpha occ. eigenvalues -- -10.16593 -0.80357 -0.75957 -0.69097 -0.63891 Alpha occ. eigenvalues -- -0.56784 -0.52635 -0.48257 -0.45114 -0.43953 Alpha occ. eigenvalues -- -0.39940 -0.38162 -0.37381 -0.35301 -0.34424 Alpha occ. eigenvalues -- -0.33464 -0.23462 -0.20688 Alpha virt. eigenvalues -- 0.00094 0.02223 0.09752 0.11803 0.13197 Alpha virt. eigenvalues -- 0.14517 0.14694 0.17900 0.18951 0.19805 Alpha virt. eigenvalues -- 0.20298 0.23934 0.24203 0.26942 0.33063 Alpha virt. eigenvalues -- 0.36953 0.41457 0.48176 0.50550 0.54230 Alpha virt. eigenvalues -- 0.55703 0.55981 0.57933 0.61241 0.62066 Alpha virt. eigenvalues -- 0.64043 0.64994 0.67850 0.72206 0.74162 Alpha virt. eigenvalues -- 0.78741 0.80552 0.84664 0.86285 0.88310 Alpha virt. eigenvalues -- 0.88548 0.89226 0.90478 0.91760 0.93643 Alpha virt. eigenvalues -- 0.95247 0.96988 0.99366 1.02552 1.13160 Alpha virt. eigenvalues -- 1.15343 1.22142 1.24560 1.29300 1.42458 Alpha virt. eigenvalues -- 1.52155 1.55513 1.56337 1.63386 1.66358 Alpha virt. eigenvalues -- 1.73482 1.77621 1.82363 1.86826 1.91886 Alpha virt. eigenvalues -- 1.97191 2.03264 2.05888 2.07521 2.10069 Alpha virt. eigenvalues -- 2.10205 2.17885 2.19780 2.27042 2.27188 Alpha virt. eigenvalues -- 2.32429 2.33678 2.38863 2.52109 2.53136 Alpha virt. eigenvalues -- 2.59524 2.60997 2.77418 2.82973 2.87280 Alpha virt. eigenvalues -- 2.92558 4.14223 4.27743 4.31846 4.40364 Alpha virt. eigenvalues -- 4.43176 4.54714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096627 0.575851 -0.041895 -0.025142 -0.029087 0.108790 2 C 0.575851 4.718033 0.575885 -0.029070 -0.050083 -0.029085 3 C -0.041895 0.575885 5.096529 0.108845 -0.029068 -0.025143 4 C -0.025142 -0.029070 0.108845 5.096522 0.575888 -0.041895 5 C -0.029087 -0.050083 -0.029068 0.575888 4.718033 0.575848 6 C 0.108790 -0.029085 -0.025143 -0.041895 0.575848 5.096635 7 H 0.366581 -0.025941 0.005718 0.000257 0.000408 -0.008870 8 H -0.056203 0.380603 -0.056209 0.000434 -0.001402 0.000438 9 H 0.000438 -0.001402 0.000434 -0.056209 0.380603 -0.056203 10 H -0.014687 -0.001678 0.001408 -0.009742 -0.035260 0.372704 11 H -0.008869 0.000408 0.000257 0.005718 -0.025942 0.366580 12 H 0.372705 -0.035261 -0.009742 0.001408 -0.001679 -0.014687 13 H 0.005718 -0.025935 0.366579 -0.008858 0.000408 0.000257 14 H -0.009744 -0.035292 0.372692 -0.014706 -0.001682 0.001412 15 H 0.001412 -0.001682 -0.014706 0.372692 -0.035294 -0.009744 16 H 0.000257 0.000408 -0.008859 0.366579 -0.025935 0.005718 7 8 9 10 11 12 1 C 0.366581 -0.056203 0.000438 -0.014687 -0.008869 0.372705 2 C -0.025941 0.380603 -0.001402 -0.001678 0.000408 -0.035261 3 C 0.005718 -0.056209 0.000434 0.001408 0.000257 -0.009742 4 C 0.000257 0.000434 -0.056209 -0.009742 0.005718 0.001408 5 C 0.000408 -0.001402 0.380603 -0.035260 -0.025942 -0.001679 6 C -0.008870 0.000438 -0.056203 0.372704 0.366580 -0.014687 7 H 0.567305 -0.007520 0.000077 0.001115 -0.002171 -0.042045 8 H -0.007520 0.619640 -0.000458 -0.000072 0.000077 0.006183 9 H 0.000077 -0.000458 0.619640 0.006182 -0.007520 -0.000072 10 H 0.001115 -0.000072 0.006182 0.574832 -0.042045 -0.005142 11 H -0.002171 0.000077 -0.007520 -0.042045 0.567307 0.001115 12 H -0.042045 0.006183 -0.000072 -0.005142 0.001115 0.574835 13 H -0.000240 -0.007512 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000053 0.006185 -0.000072 -0.000226 -0.000011 0.005329 15 H -0.000011 -0.000072 0.006185 0.005329 -0.000053 -0.000227 16 H -0.000002 0.000077 -0.007512 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005718 -0.009744 0.001412 0.000257 2 C -0.025935 -0.035292 -0.001682 0.000408 3 C 0.366579 0.372692 -0.014706 -0.008859 4 C -0.008858 -0.014706 0.372692 0.366579 5 C 0.000408 -0.001682 -0.035294 -0.025935 6 C 0.000257 0.001412 -0.009744 0.005718 7 H -0.000240 -0.000053 -0.000011 -0.000002 8 H -0.007512 0.006185 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006185 -0.007512 10 H -0.000011 -0.000226 0.005329 -0.000054 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000054 0.005329 -0.000227 -0.000011 13 H 0.567291 -0.042051 0.001115 -0.002163 14 H -0.042051 0.574940 -0.005143 0.001115 15 H 0.001115 -0.005143 0.574943 -0.042051 16 H -0.002163 0.001115 -0.042051 0.567289 Mulliken charges: 1 1 C -0.342753 2 C -0.015759 3 C -0.342723 4 C -0.342720 5 C -0.015759 6 C -0.342756 7 H 0.145393 8 H 0.115810 9 H 0.115810 10 H 0.147346 11 H 0.145391 12 H 0.147344 13 H 0.145380 14 H 0.147307 15 H 0.147305 16 H 0.145382 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050016 2 C 0.100051 3 C -0.050036 4 C -0.050033 5 C 0.100052 6 C -0.050019 Electronic spatial extent (au): = 585.5462 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0007 Z= 0.0568 Tot= 0.0568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6460 YY= -35.5359 ZZ= -35.4737 XY= 0.0001 XZ= 0.0000 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7608 YY= 2.3493 ZZ= 2.4115 XY= 0.0001 XZ= 0.0000 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0007 ZZZ= 1.1658 XYY= 0.0000 XXY= 0.0077 XXZ= -2.1699 XZZ= 0.0000 YZZ= -0.0045 YYZ= -1.5942 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.3464 YYYY= -311.9527 ZZZZ= -93.7935 XXXY= 0.0009 XXXZ= 0.0000 YYYX= -0.0004 YYYZ= 0.0025 ZZZX= 0.0000 ZZZY= -0.0021 XXYY= -115.8656 XXZZ= -75.5256 YYZZ= -68.7284 XXYZ= -0.0046 YYXZ= 0.0000 ZZXY= 0.0005 N-N= 2.288299955137D+02 E-N=-1.000079424404D+03 KE= 2.325246823073D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.002454109 0.002045066 -0.001244188 2 6 -0.009570289 0.000009303 0.002324476 3 6 0.002414200 -0.002047584 -0.001155069 4 6 -0.002414333 -0.002048587 -0.001155106 5 6 0.009570306 0.000010321 0.002324427 6 6 -0.002453816 0.002044615 -0.001244359 7 1 -0.002902670 0.008247729 -0.003790484 8 1 -0.000998622 -0.000003454 -0.010211173 9 1 0.000998609 -0.000004075 -0.010211182 10 1 0.000742042 0.001031851 0.008957418 11 1 0.002903118 0.008247566 -0.003790729 12 1 -0.000741796 0.001031752 0.008957803 13 1 -0.002859063 -0.008241348 -0.003821417 14 1 -0.000743364 -0.001041164 0.008940073 15 1 0.000743060 -0.001041057 0.008940423 16 1 0.002858510 -0.008240934 -0.003820910 ------------------------------------------------------------------- Cartesian Forces: Max 0.010211182 RMS 0.004874662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012815523 RMS 0.003899747 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00622 0.01269 0.02411 0.02442 0.03384 Eigenvalues --- 0.03594 0.03745 0.03983 0.04492 0.04516 Eigenvalues --- 0.04844 0.04903 0.05553 0.06357 0.06918 Eigenvalues --- 0.06975 0.07166 0.07726 0.07752 0.07920 Eigenvalues --- 0.08648 0.09015 0.09378 0.11248 0.14730 Eigenvalues --- 0.15208 0.15265 0.19935 0.33290 0.33628 Eigenvalues --- 0.36434 0.36434 0.36689 0.36694 0.36737 Eigenvalues --- 0.36737 0.36737 0.36737 0.40030 0.45978 Eigenvalues --- 0.47847 0.48827 RFO step: Lambda=-5.16028641D-03 EMin= 6.22013781D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02518124 RMS(Int)= 0.00012196 Iteration 2 RMS(Cart)= 0.00009687 RMS(Int)= 0.00005422 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 0.01280 0.00000 0.02593 0.02593 2.63663 R2 4.04380 0.00531 0.00000 0.07388 0.07393 4.11773 R3 2.02944 0.00943 0.00000 0.02532 0.02532 2.05477 R4 2.02998 0.00899 0.00000 0.02417 0.02417 2.05414 R5 2.61067 0.01281 0.00000 0.02597 0.02597 2.63664 R6 2.03408 0.01024 0.00000 0.02770 0.02770 2.06179 R7 4.04392 0.00530 0.00000 0.07376 0.07380 4.11772 R8 2.02944 0.00944 0.00000 0.02533 0.02533 2.05477 R9 2.03004 0.00898 0.00000 0.02413 0.02413 2.05417 R10 2.61066 0.01282 0.00000 0.02597 0.02597 2.63664 R11 2.03004 0.00898 0.00000 0.02413 0.02413 2.05417 R12 2.02945 0.00944 0.00000 0.02533 0.02533 2.05477 R13 2.61070 0.01280 0.00000 0.02593 0.02593 2.63663 R14 2.03408 0.01024 0.00000 0.02770 0.02770 2.06179 R15 2.02998 0.00899 0.00000 0.02417 0.02417 2.05414 R16 2.02944 0.00943 0.00000 0.02532 0.02532 2.05477 R17 4.14292 0.00117 0.00000 0.04477 0.04473 4.18765 R18 4.14187 0.00117 0.00000 0.04481 0.04476 4.18663 A1 1.80441 0.00073 0.00000 0.01200 0.01190 1.81630 A2 2.08822 -0.00009 0.00000 0.00111 0.00097 2.08919 A3 2.07450 0.00008 0.00000 -0.00295 -0.00294 2.07156 A4 1.76339 0.00088 0.00000 0.01029 0.01026 1.77365 A5 1.59522 -0.00113 0.00000 -0.00746 -0.00740 1.58782 A6 2.00171 -0.00028 0.00000 -0.00649 -0.00649 1.99522 A7 2.12352 0.00029 0.00000 0.00315 0.00300 2.12652 A8 2.05012 -0.00032 0.00000 -0.00545 -0.00551 2.04461 A9 2.05024 -0.00032 0.00000 -0.00549 -0.00554 2.04470 A10 1.80439 0.00074 0.00000 0.01202 0.01191 1.81631 A11 2.08846 -0.00010 0.00000 0.00090 0.00077 2.08923 A12 2.07410 0.00009 0.00000 -0.00266 -0.00266 2.07145 A13 1.76442 0.00086 0.00000 0.00982 0.00979 1.77421 A14 1.59492 -0.00112 0.00000 -0.00742 -0.00735 1.58756 A15 2.00148 -0.00028 0.00000 -0.00636 -0.00636 1.99512 A16 1.80439 0.00074 0.00000 0.01203 0.01192 1.81630 A17 1.59493 -0.00112 0.00000 -0.00742 -0.00735 1.58758 A18 1.76441 0.00086 0.00000 0.00982 0.00979 1.77420 A19 2.07409 0.00009 0.00000 -0.00266 -0.00266 2.07144 A20 2.08847 -0.00010 0.00000 0.00090 0.00077 2.08924 A21 2.00148 -0.00028 0.00000 -0.00636 -0.00636 1.99512 A22 2.12352 0.00029 0.00000 0.00315 0.00300 2.12652 A23 2.05024 -0.00032 0.00000 -0.00549 -0.00554 2.04470 A24 2.05012 -0.00032 0.00000 -0.00545 -0.00551 2.04461 A25 1.80441 0.00073 0.00000 0.01200 0.01189 1.81631 A26 1.59521 -0.00113 0.00000 -0.00746 -0.00740 1.58781 A27 1.76341 0.00088 0.00000 0.01029 0.01026 1.77367 A28 2.07451 0.00008 0.00000 -0.00295 -0.00294 2.07157 A29 2.08821 -0.00009 0.00000 0.00111 0.00097 2.08918 A30 2.00171 -0.00028 0.00000 -0.00649 -0.00649 1.99521 A31 1.54639 0.00113 0.00000 0.00746 0.00740 1.55378 A32 1.54637 0.00113 0.00000 0.00746 0.00740 1.55377 A33 1.54668 0.00112 0.00000 0.00742 0.00735 1.55403 A34 1.54666 0.00112 0.00000 0.00742 0.00735 1.55401 D1 1.13037 -0.00170 0.00000 -0.02690 -0.02693 1.10344 D2 -1.63877 -0.00061 0.00000 -0.00216 -0.00217 -1.64094 D3 3.07139 -0.00013 0.00000 -0.00512 -0.00515 3.06624 D4 0.30224 0.00096 0.00000 0.01962 0.01961 0.32185 D5 -0.60092 -0.00082 0.00000 -0.02422 -0.02423 -0.62515 D6 2.91312 0.00027 0.00000 0.00052 0.00053 2.91365 D7 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D8 -2.09692 0.00013 0.00000 0.00324 0.00329 -2.09363 D9 2.17048 0.00057 0.00000 0.01036 0.01046 2.18093 D10 -2.17062 -0.00057 0.00000 -0.01034 -0.01044 -2.18106 D11 2.01572 -0.00044 0.00000 -0.00711 -0.00716 2.00856 D12 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00006 D13 2.09677 -0.00013 0.00000 -0.00322 -0.00327 2.09350 D14 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D15 -2.01587 0.00044 0.00000 0.00713 0.00718 -2.00869 D16 1.85240 0.00021 0.00000 0.00900 0.00892 1.86132 D17 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D18 -1.79458 -0.00040 0.00000 -0.00701 -0.00703 -1.80162 D19 -1.13029 0.00170 0.00000 0.02688 0.02691 -1.10339 D20 -3.07270 0.00016 0.00000 0.00575 0.00578 -3.06691 D21 0.60050 0.00083 0.00000 0.02435 0.02436 0.62486 D22 1.63882 0.00061 0.00000 0.00215 0.00216 1.64098 D23 -0.30358 -0.00093 0.00000 -0.01898 -0.01897 -0.32255 D24 -2.91357 -0.00026 0.00000 -0.00038 -0.00039 -2.91396 D25 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D26 2.09625 -0.00011 0.00000 -0.00291 -0.00295 2.09330 D27 -2.17131 -0.00054 0.00000 -0.00995 -0.01004 -2.18136 D28 2.17117 0.00055 0.00000 0.00998 0.01007 2.18123 D29 -2.01570 0.00044 0.00000 0.00705 0.00710 -2.00860 D30 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00006 D31 -2.09640 0.00011 0.00000 0.00293 0.00298 -2.09342 D32 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D33 2.01554 -0.00044 0.00000 -0.00703 -0.00708 2.00847 D34 -1.85206 -0.00021 0.00000 -0.00911 -0.00903 -1.86110 D35 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D36 1.79563 0.00038 0.00000 0.00652 0.00654 1.80217 D37 1.13036 -0.00170 0.00000 -0.02689 -0.02692 1.10344 D38 -1.63876 -0.00061 0.00000 -0.00216 -0.00217 -1.64092 D39 -0.60044 -0.00083 0.00000 -0.02436 -0.02437 -0.62482 D40 2.91363 0.00026 0.00000 0.00037 0.00038 2.91400 D41 3.07274 -0.00016 0.00000 -0.00576 -0.00579 3.06695 D42 0.30362 0.00093 0.00000 0.01898 0.01896 0.32258 D43 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D44 1.85214 0.00022 0.00000 0.00911 0.00903 1.86116 D45 -1.79554 -0.00038 0.00000 -0.00653 -0.00656 -1.80209 D46 -1.13030 0.00170 0.00000 0.02689 0.02692 -1.10339 D47 0.60098 0.00082 0.00000 0.02421 0.02422 0.62519 D48 -3.07134 0.00013 0.00000 0.00511 0.00514 -3.06620 D49 1.63884 0.00061 0.00000 0.00215 0.00216 1.64100 D50 -2.91307 -0.00027 0.00000 -0.00053 -0.00054 -2.91361 D51 -0.30220 -0.00096 0.00000 -0.01963 -0.01962 -0.32182 D52 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D53 -1.85233 -0.00021 0.00000 -0.00901 -0.00893 -1.86126 D54 1.79467 0.00040 0.00000 0.00700 0.00702 1.80169 D55 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D56 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 Item Value Threshold Converged? Maximum Force 0.012816 0.000450 NO RMS Force 0.003900 0.000300 NO Maximum Displacement 0.090388 0.001800 NO RMS Displacement 0.025176 0.001200 NO Predicted change in Energy=-2.669174D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089464 1.219406 0.176370 2 6 0 -1.428617 0.000049 -0.410873 3 6 0 -1.089541 -1.219333 0.176370 4 6 0 1.089461 -1.219384 0.176425 5 6 0 1.428618 -0.000053 -0.410873 6 6 0 1.089544 1.219355 0.176314 7 1 0 -1.308516 2.147996 -0.345199 8 1 0 -1.615646 0.000103 -1.485773 9 1 0 1.615646 -0.000060 -1.485773 10 1 0 1.108065 1.299717 1.260187 11 1 0 1.308632 2.147899 -0.345323 12 1 0 -1.107941 1.299696 1.260249 13 1 0 -1.309213 -2.147955 -0.344891 14 1 0 -1.107797 -1.299426 1.260281 15 1 0 1.107674 -1.299405 1.260343 16 1 0 1.309098 -2.148052 -0.344768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395245 0.000000 3 C 2.438739 1.395249 0.000000 4 C 3.270384 2.858786 2.179003 0.000000 5 C 2.858788 2.857235 2.858780 1.395247 0.000000 6 C 2.179008 2.858782 3.270415 2.438739 1.395247 7 H 1.087335 2.152304 3.414511 4.166730 3.479990 8 H 2.127507 1.091050 2.127564 3.401126 3.228460 9 H 3.401094 3.228460 3.401086 2.127563 1.091050 10 H 2.451580 3.303988 3.514221 2.742399 2.141167 11 H 2.623952 3.479955 4.166731 3.414506 2.152298 12 H 1.087006 2.141160 2.742379 3.514117 3.303956 13 H 3.414546 2.152332 1.087340 2.624434 3.480453 14 H 2.742209 2.141101 1.087019 2.451345 3.303714 15 H 3.513805 3.303683 2.451360 1.087020 2.141094 16 H 4.167068 3.480488 2.624419 1.087339 2.152337 6 7 8 9 10 6 C 0.000000 7 H 2.623937 0.000000 8 H 3.401054 2.451261 0.000000 9 H 2.127508 3.803391 3.231293 0.000000 10 H 1.087006 3.022699 4.080184 3.080155 0.000000 11 H 1.087335 2.617148 3.803296 2.451247 1.826828 12 H 2.451594 1.826830 3.080154 4.080188 2.216007 13 H 4.167069 4.295951 2.451462 3.803927 4.506212 14 H 3.513908 3.808224 3.080178 4.079988 3.415492 15 H 2.742189 4.505587 4.079994 3.080176 2.599122 16 H 3.414551 5.030699 3.804023 2.451476 3.808333 11 12 13 14 15 11 H 0.000000 12 H 3.022769 0.000000 13 H 5.030653 3.808318 0.000000 14 H 4.505678 2.599122 1.826786 0.000000 15 H 3.808208 3.415301 3.022938 2.215472 0.000000 16 H 4.295951 4.506121 2.618310 3.022868 1.826787 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.089468 -1.219386 0.176549 2 6 0 1.428618 -0.000029 -0.410693 3 6 0 1.089538 1.219353 0.176549 4 6 0 -1.089465 1.219397 0.176605 5 6 0 -1.428617 0.000065 -0.410693 6 6 0 -1.089541 -1.219342 0.176494 7 1 0 1.308523 -2.147976 -0.345020 8 1 0 1.615646 -0.000081 -1.485593 9 1 0 -1.615646 0.000072 -1.485594 10 1 0 -1.108061 -1.299703 1.260367 11 1 0 -1.308625 -2.147886 -0.345143 12 1 0 1.107945 -1.299677 1.260429 13 1 0 1.309206 2.147975 -0.344712 14 1 0 1.107793 1.299445 1.260460 15 1 0 -1.107678 1.299419 1.260522 16 1 0 -1.309104 2.148065 -0.344588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4468672 3.6112403 2.2987202 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6397829869 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.00D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\BN711ANTI2QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000000 -0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543011600 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000817972 -0.000453266 -0.000307877 2 6 0.001118152 0.000002794 0.000392019 3 6 -0.000841544 0.000455538 -0.000280331 4 6 0.000841528 0.000455472 -0.000280155 5 6 -0.001118156 0.000003382 0.000392024 6 6 0.000818041 -0.000453280 -0.000308045 7 1 -0.000555018 -0.000221294 0.000159335 8 1 0.000111965 -0.000005495 -0.000082034 9 1 -0.000111971 -0.000005603 -0.000082032 10 1 -0.000063637 0.000113331 -0.000010088 11 1 0.000555000 -0.000221103 0.000159707 12 1 0.000063583 0.000113879 -0.000010175 13 1 -0.000527391 0.000223417 0.000146484 14 1 0.000052479 -0.000115429 -0.000017408 15 1 -0.000052465 -0.000115956 -0.000017520 16 1 0.000527406 0.000223615 0.000146096 ------------------------------------------------------------------- Cartesian Forces: Max 0.001118156 RMS 0.000415948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000706740 RMS 0.000219076 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.54D-03 DEPred=-2.67D-03 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 5.0454D-01 5.5192D-01 Trust test= 9.51D-01 RLast= 1.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00614 0.01256 0.02418 0.02456 0.03461 Eigenvalues --- 0.03570 0.03715 0.03989 0.04497 0.04497 Eigenvalues --- 0.04827 0.04848 0.05527 0.06357 0.06946 Eigenvalues --- 0.07034 0.07219 0.07708 0.07760 0.07959 Eigenvalues --- 0.08609 0.09022 0.09183 0.11275 0.14591 Eigenvalues --- 0.15127 0.15363 0.19760 0.33364 0.33698 Eigenvalues --- 0.36351 0.36434 0.36663 0.36695 0.36737 Eigenvalues --- 0.36737 0.36737 0.36925 0.40409 0.46150 Eigenvalues --- 0.47774 0.50166 RFO step: Lambda=-5.20328914D-05 EMin= 6.13614633D-03 Quartic linear search produced a step of 0.00107. Iteration 1 RMS(Cart)= 0.00309576 RMS(Int)= 0.00000588 Iteration 2 RMS(Cart)= 0.00000658 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63663 -0.00071 0.00003 -0.00124 -0.00121 2.63542 R2 4.11773 0.00055 0.00008 0.00916 0.00924 4.12697 R3 2.05477 -0.00015 0.00003 -0.00021 -0.00019 2.05458 R4 2.05414 -0.00001 0.00003 0.00018 0.00021 2.05435 R5 2.63664 -0.00071 0.00003 -0.00124 -0.00121 2.63543 R6 2.06179 0.00006 0.00003 0.00039 0.00042 2.06221 R7 4.11772 0.00054 0.00008 0.00913 0.00920 4.12692 R8 2.05477 -0.00015 0.00003 -0.00022 -0.00019 2.05458 R9 2.05417 -0.00001 0.00003 0.00016 0.00019 2.05436 R10 2.63664 -0.00071 0.00003 -0.00124 -0.00121 2.63543 R11 2.05417 -0.00001 0.00003 0.00016 0.00019 2.05436 R12 2.05477 -0.00015 0.00003 -0.00022 -0.00019 2.05458 R13 2.63663 -0.00071 0.00003 -0.00124 -0.00121 2.63542 R14 2.06179 0.00006 0.00003 0.00039 0.00042 2.06221 R15 2.05414 -0.00001 0.00003 0.00018 0.00021 2.05435 R16 2.05477 -0.00015 0.00003 -0.00021 -0.00019 2.05458 R17 4.18765 0.00015 0.00005 0.00640 0.00645 4.19410 R18 4.18663 0.00016 0.00005 0.00659 0.00664 4.19327 A1 1.81630 -0.00013 0.00001 -0.00210 -0.00209 1.81421 A2 2.08919 -0.00015 0.00000 -0.00132 -0.00132 2.08787 A3 2.07156 0.00016 0.00000 0.00102 0.00102 2.07258 A4 1.77365 0.00034 0.00001 0.00517 0.00518 1.77883 A5 1.58782 -0.00010 -0.00001 -0.00067 -0.00068 1.58714 A6 1.99522 -0.00006 -0.00001 -0.00088 -0.00089 1.99432 A7 2.12652 0.00039 0.00000 0.00160 0.00160 2.12812 A8 2.04461 -0.00016 -0.00001 -0.00009 -0.00009 2.04452 A9 2.04470 -0.00016 -0.00001 -0.00014 -0.00015 2.04454 A10 1.81631 -0.00013 0.00001 -0.00210 -0.00209 1.81422 A11 2.08923 -0.00015 0.00000 -0.00137 -0.00137 2.08786 A12 2.07145 0.00017 0.00000 0.00112 0.00111 2.07256 A13 1.77421 0.00032 0.00001 0.00490 0.00492 1.77913 A14 1.58756 -0.00009 -0.00001 -0.00062 -0.00063 1.58694 A15 1.99512 -0.00006 -0.00001 -0.00081 -0.00082 1.99430 A16 1.81630 -0.00013 0.00001 -0.00210 -0.00208 1.81422 A17 1.58758 -0.00009 -0.00001 -0.00062 -0.00063 1.58695 A18 1.77420 0.00032 0.00001 0.00491 0.00492 1.77912 A19 2.07144 0.00017 0.00000 0.00112 0.00111 2.07255 A20 2.08924 -0.00015 0.00000 -0.00137 -0.00137 2.08787 A21 1.99512 -0.00006 -0.00001 -0.00081 -0.00082 1.99430 A22 2.12652 0.00039 0.00000 0.00160 0.00160 2.12812 A23 2.04470 -0.00016 -0.00001 -0.00014 -0.00015 2.04454 A24 2.04461 -0.00016 -0.00001 -0.00009 -0.00010 2.04452 A25 1.81631 -0.00013 0.00001 -0.00211 -0.00209 1.81421 A26 1.58781 -0.00010 -0.00001 -0.00067 -0.00068 1.58713 A27 1.77367 0.00034 0.00001 0.00516 0.00518 1.77884 A28 2.07157 0.00016 0.00000 0.00102 0.00102 2.07259 A29 2.08918 -0.00015 0.00000 -0.00132 -0.00132 2.08786 A30 1.99521 -0.00006 -0.00001 -0.00088 -0.00089 1.99432 A31 1.55378 0.00010 0.00001 0.00067 0.00068 1.55446 A32 1.55377 0.00010 0.00001 0.00067 0.00068 1.55445 A33 1.55403 0.00009 0.00001 0.00062 0.00063 1.55465 A34 1.55401 0.00009 0.00001 0.00062 0.00063 1.55464 D1 1.10344 0.00005 -0.00003 0.00354 0.00351 1.10696 D2 -1.64094 -0.00010 0.00000 -0.00025 -0.00026 -1.64120 D3 3.06624 0.00030 -0.00001 0.00785 0.00785 3.07409 D4 0.32185 0.00015 0.00002 0.00406 0.00408 0.32593 D5 -0.62515 0.00019 -0.00003 0.00525 0.00522 -0.61993 D6 2.91365 0.00004 0.00000 0.00145 0.00145 2.91510 D7 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D8 -2.09363 -0.00012 0.00000 -0.00050 -0.00050 -2.09413 D9 2.18093 -0.00007 0.00001 -0.00003 -0.00002 2.18091 D10 -2.18106 0.00007 -0.00001 0.00007 0.00006 -2.18100 D11 2.00856 -0.00005 -0.00001 -0.00045 -0.00046 2.00810 D12 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D13 2.09350 0.00012 0.00000 0.00054 0.00054 2.09404 D14 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D15 -2.00869 0.00005 0.00001 0.00049 0.00050 -2.00819 D16 1.86132 -0.00018 0.00001 -0.00264 -0.00263 1.85869 D17 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D18 -1.80162 -0.00032 -0.00001 -0.00529 -0.00530 -1.80691 D19 -1.10339 -0.00005 0.00003 -0.00356 -0.00353 -1.10692 D20 -3.06691 -0.00029 0.00001 -0.00752 -0.00751 -3.07443 D21 0.62486 -0.00019 0.00003 -0.00516 -0.00514 0.61972 D22 1.64098 0.00010 0.00000 0.00025 0.00025 1.64123 D23 -0.32255 -0.00014 -0.00002 -0.00371 -0.00373 -0.32628 D24 -2.91396 -0.00004 0.00000 -0.00135 -0.00135 -2.91531 D25 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D26 2.09330 0.00012 0.00000 0.00066 0.00065 2.09395 D27 -2.18136 0.00008 -0.00001 0.00024 0.00023 -2.18113 D28 2.18123 -0.00008 0.00001 -0.00020 -0.00019 2.18104 D29 -2.00860 0.00004 0.00001 0.00044 0.00044 -2.00815 D30 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D31 -2.09342 -0.00012 0.00000 -0.00062 -0.00062 -2.09404 D32 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D33 2.00847 -0.00004 -0.00001 -0.00040 -0.00041 2.00806 D34 -1.86110 0.00018 -0.00001 0.00257 0.00256 -1.85854 D35 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D36 1.80217 0.00031 0.00001 0.00502 0.00502 1.80719 D37 1.10344 0.00005 -0.00003 0.00355 0.00352 1.10696 D38 -1.64092 -0.00010 0.00000 -0.00026 -0.00027 -1.64119 D39 -0.62482 0.00019 -0.00003 0.00515 0.00512 -0.61969 D40 2.91400 0.00004 0.00000 0.00134 0.00134 2.91534 D41 3.06695 0.00029 -0.00001 0.00751 0.00750 3.07445 D42 0.32258 0.00014 0.00002 0.00370 0.00372 0.32630 D43 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D44 1.86116 -0.00018 0.00001 -0.00259 -0.00258 1.85859 D45 -1.80209 -0.00031 -0.00001 -0.00504 -0.00504 -1.80714 D46 -1.10339 -0.00005 0.00003 -0.00356 -0.00353 -1.10691 D47 0.62519 -0.00019 0.00003 -0.00526 -0.00524 0.61996 D48 -3.06620 -0.00030 0.00001 -0.00787 -0.00786 -3.07406 D49 1.64100 0.00010 0.00000 0.00024 0.00024 1.64124 D50 -2.91361 -0.00004 0.00000 -0.00146 -0.00146 -2.91507 D51 -0.32182 -0.00015 -0.00002 -0.00407 -0.00409 -0.32591 D52 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D53 -1.86126 0.00018 -0.00001 0.00262 0.00262 -1.85864 D54 1.80169 0.00032 0.00001 0.00527 0.00528 1.80697 D55 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D56 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 Item Value Threshold Converged? Maximum Force 0.000707 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.015000 0.001800 NO RMS Displacement 0.003097 0.001200 NO Predicted change in Energy=-2.603899D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091909 1.219408 0.176256 2 6 0 -1.428076 0.000049 -0.411180 3 6 0 -1.091976 -1.219294 0.176332 4 6 0 1.091897 -1.219349 0.176373 5 6 0 1.428076 -0.000048 -0.411180 6 6 0 1.091988 1.219353 0.176215 7 1 0 -1.316447 2.146957 -0.344626 8 1 0 -1.614383 0.000035 -1.486433 9 1 0 1.614383 -0.000109 -1.486433 10 1 0 1.109765 1.300130 1.260180 11 1 0 1.316569 2.146865 -0.344714 12 1 0 -1.109655 1.300134 1.260225 13 1 0 -1.316863 -2.146869 -0.344360 14 1 0 -1.109546 -1.299873 1.260318 15 1 0 1.109437 -1.299876 1.260363 16 1 0 1.316741 -2.146961 -0.344271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394605 0.000000 3 C 2.438702 1.394608 0.000000 4 C 3.273613 2.860492 2.183873 0.000000 5 C 2.860502 2.856152 2.860488 1.394607 0.000000 6 C 2.183896 2.860499 3.273637 2.438702 1.394606 7 H 1.087236 2.150837 3.413712 4.171759 3.485178 8 H 2.127059 1.091274 2.127078 3.402318 3.226875 9 H 3.402318 3.226875 3.402290 2.127078 1.091274 10 H 2.455356 3.305191 3.517085 2.742760 2.141315 11 H 2.632936 3.485156 4.171763 3.413708 2.150833 12 H 1.087116 2.141309 2.742745 3.517010 3.305170 13 H 3.413717 2.150835 1.087239 2.633170 3.485398 14 H 2.742677 2.141300 1.087119 2.455153 3.304993 15 H 3.516817 3.304971 2.455165 1.087119 2.141294 16 H 4.171927 3.485419 2.633156 1.087239 2.150839 6 7 8 9 10 6 C 0.000000 7 H 2.632923 0.000000 8 H 3.402290 2.449849 0.000000 9 H 2.127059 3.808329 3.228765 0.000000 10 H 1.087116 3.029690 4.081067 3.080445 0.000000 11 H 1.087236 2.633016 3.808265 2.449838 1.826312 12 H 2.455369 1.826313 3.080444 4.081071 2.219420 13 H 4.171932 4.293826 2.449907 3.808558 4.510529 14 H 3.516892 3.807793 3.080464 4.080909 3.418385 15 H 2.742662 4.510162 4.080913 3.080463 2.600006 16 H 3.413721 5.037004 3.808623 2.449918 3.807826 11 12 13 14 15 11 H 0.000000 12 H 3.029744 0.000000 13 H 5.036975 3.807815 0.000000 14 H 4.510229 2.600006 1.826301 0.000000 15 H 3.807782 3.418248 3.029764 2.218983 0.000000 16 H 4.293826 4.510462 2.633605 3.029709 1.826302 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091917 -1.219375 0.176535 2 6 0 1.428076 -0.000015 -0.410900 3 6 0 1.091968 1.219327 0.176612 4 6 0 -1.091905 1.219366 0.176652 5 6 0 -1.428076 0.000063 -0.410901 6 6 0 -1.091979 -1.219335 0.176495 7 1 0 1.316462 -2.146923 -0.344347 8 1 0 1.614383 0.000001 -1.486153 9 1 0 -1.614383 0.000122 -1.486153 10 1 0 -1.109756 -1.300113 1.260460 11 1 0 -1.316555 -2.146849 -0.344435 12 1 0 1.109664 -1.300101 1.260505 13 1 0 1.316849 2.146903 -0.344080 14 1 0 1.109537 1.299905 1.260598 15 1 0 -1.109446 1.299894 1.260643 16 1 0 -1.316756 2.146977 -0.343992 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4472134 3.6031274 2.2956703 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5613413525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\BN711ANTI2QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000000 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543051447 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000827497 -0.000081580 -0.000084592 2 6 0.000815979 0.000000606 0.000126430 3 6 -0.000839531 0.000083465 -0.000076984 4 6 0.000839566 0.000083355 -0.000076840 5 6 -0.000815985 0.000001103 0.000126434 6 6 0.000827494 -0.000081678 -0.000084733 7 1 -0.000200387 -0.000079968 0.000053322 8 1 0.000043206 -0.000002214 0.000077898 9 1 -0.000043207 -0.000002367 0.000077897 10 1 -0.000121539 0.000008250 -0.000071367 11 1 0.000200242 -0.000079856 0.000053575 12 1 0.000121642 0.000008680 -0.000071579 13 1 -0.000185821 0.000080003 0.000049416 14 1 0.000110449 -0.000008747 -0.000073901 15 1 -0.000110576 -0.000009170 -0.000074131 16 1 0.000185965 0.000080118 0.000049156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000839566 RMS 0.000305269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000390059 RMS 0.000118267 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.98D-05 DEPred=-2.60D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 8.4853D-01 9.5011D-02 Trust test= 1.53D+00 RLast= 3.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00614 0.01258 0.01828 0.02453 0.02496 Eigenvalues --- 0.03486 0.03570 0.03976 0.04501 0.04505 Eigenvalues --- 0.04836 0.05107 0.05521 0.06368 0.06935 Eigenvalues --- 0.07017 0.07211 0.07748 0.07766 0.07957 Eigenvalues --- 0.08303 0.08621 0.09010 0.11282 0.14618 Eigenvalues --- 0.15144 0.15354 0.19037 0.33373 0.33705 Eigenvalues --- 0.36434 0.36533 0.36696 0.36737 0.36737 Eigenvalues --- 0.36737 0.36882 0.36966 0.40401 0.46146 Eigenvalues --- 0.47791 0.49189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.96941556D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.13996 -1.13996 Iteration 1 RMS(Cart)= 0.00399283 RMS(Int)= 0.00001079 Iteration 2 RMS(Cart)= 0.00001404 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63542 -0.00028 -0.00138 0.00021 -0.00117 2.63425 R2 4.12697 0.00039 0.01053 0.00534 0.01587 4.14284 R3 2.05458 -0.00005 -0.00021 0.00017 -0.00005 2.05453 R4 2.05435 -0.00007 0.00024 -0.00034 -0.00011 2.05425 R5 2.63543 -0.00028 -0.00138 0.00020 -0.00118 2.63425 R6 2.06221 -0.00008 0.00048 -0.00057 -0.00009 2.06212 R7 4.12692 0.00039 0.01049 0.00540 0.01589 4.14282 R8 2.05458 -0.00005 -0.00022 0.00016 -0.00005 2.05453 R9 2.05436 -0.00008 0.00021 -0.00034 -0.00012 2.05423 R10 2.63543 -0.00028 -0.00138 0.00020 -0.00118 2.63425 R11 2.05436 -0.00008 0.00021 -0.00034 -0.00013 2.05423 R12 2.05458 -0.00005 -0.00022 0.00016 -0.00005 2.05453 R13 2.63542 -0.00028 -0.00138 0.00021 -0.00117 2.63425 R14 2.06221 -0.00008 0.00048 -0.00057 -0.00009 2.06212 R15 2.05435 -0.00007 0.00024 -0.00034 -0.00011 2.05424 R16 2.05458 -0.00005 -0.00021 0.00017 -0.00005 2.05453 R17 4.19410 0.00009 0.00735 0.00141 0.00877 4.20286 R18 4.19327 0.00010 0.00756 0.00165 0.00921 4.20248 A1 1.81421 -0.00011 -0.00238 -0.00138 -0.00375 1.81046 A2 2.08787 -0.00004 -0.00151 0.00079 -0.00071 2.08716 A3 2.07258 0.00008 0.00116 0.00000 0.00115 2.07373 A4 1.77883 0.00014 0.00590 -0.00056 0.00534 1.78417 A5 1.58714 -0.00007 -0.00078 -0.00095 -0.00173 1.58541 A6 1.99432 -0.00001 -0.00102 0.00075 -0.00027 1.99406 A7 2.12812 0.00032 0.00182 0.00164 0.00346 2.13158 A8 2.04452 -0.00013 -0.00011 -0.00028 -0.00041 2.04411 A9 2.04454 -0.00014 -0.00018 -0.00028 -0.00047 2.04407 A10 1.81422 -0.00011 -0.00238 -0.00139 -0.00376 1.81046 A11 2.08786 -0.00004 -0.00156 0.00084 -0.00072 2.08714 A12 2.07256 0.00008 0.00127 -0.00004 0.00122 2.07378 A13 1.77913 0.00014 0.00560 -0.00060 0.00500 1.78413 A14 1.58694 -0.00007 -0.00071 -0.00091 -0.00162 1.58532 A15 1.99430 -0.00001 -0.00094 0.00074 -0.00020 1.99410 A16 1.81422 -0.00011 -0.00238 -0.00139 -0.00376 1.81046 A17 1.58695 -0.00007 -0.00072 -0.00091 -0.00163 1.58532 A18 1.77912 0.00014 0.00561 -0.00060 0.00500 1.78412 A19 2.07255 0.00008 0.00127 -0.00003 0.00123 2.07378 A20 2.08787 -0.00004 -0.00156 0.00083 -0.00073 2.08714 A21 1.99430 -0.00001 -0.00094 0.00074 -0.00020 1.99410 A22 2.12812 0.00032 0.00182 0.00164 0.00346 2.13158 A23 2.04454 -0.00014 -0.00017 -0.00028 -0.00047 2.04408 A24 2.04452 -0.00013 -0.00011 -0.00028 -0.00041 2.04411 A25 1.81421 -0.00011 -0.00239 -0.00138 -0.00375 1.81046 A26 1.58713 -0.00007 -0.00077 -0.00095 -0.00173 1.58540 A27 1.77884 0.00014 0.00590 -0.00057 0.00533 1.78417 A28 2.07259 0.00008 0.00116 -0.00001 0.00114 2.07373 A29 2.08786 -0.00004 -0.00150 0.00079 -0.00071 2.08715 A30 1.99432 -0.00001 -0.00102 0.00075 -0.00026 1.99406 A31 1.55446 0.00007 0.00077 0.00095 0.00173 1.55619 A32 1.55445 0.00007 0.00078 0.00095 0.00173 1.55618 A33 1.55465 0.00007 0.00071 0.00091 0.00162 1.55628 A34 1.55464 0.00007 0.00072 0.00091 0.00163 1.55627 D1 1.10696 0.00004 0.00401 0.00198 0.00599 1.11295 D2 -1.64120 -0.00007 -0.00029 -0.00101 -0.00131 -1.64251 D3 3.07409 0.00012 0.00895 0.00068 0.00964 3.08372 D4 0.32593 0.00002 0.00465 -0.00231 0.00234 0.32827 D5 -0.61993 0.00016 0.00595 0.00394 0.00989 -0.61003 D6 2.91510 0.00006 0.00165 0.00094 0.00259 2.91770 D7 -0.00004 0.00000 0.00002 0.00001 0.00003 -0.00002 D8 -2.09413 -0.00004 -0.00057 0.00052 -0.00006 -2.09419 D9 2.18091 -0.00003 -0.00003 0.00004 0.00001 2.18092 D10 -2.18100 0.00003 0.00007 -0.00002 0.00005 -2.18095 D11 2.00810 -0.00001 -0.00052 0.00049 -0.00004 2.00806 D12 -0.00004 0.00000 0.00002 0.00001 0.00003 -0.00001 D13 2.09404 0.00004 0.00061 -0.00050 0.00012 2.09415 D14 -0.00005 0.00000 0.00002 0.00001 0.00003 -0.00002 D15 -2.00819 0.00001 0.00057 -0.00047 0.00010 -2.00809 D16 1.85869 -0.00015 -0.00300 -0.00215 -0.00514 1.85355 D17 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 D18 -1.80691 -0.00012 -0.00604 0.00097 -0.00507 -1.81198 D19 -1.10692 -0.00004 -0.00403 -0.00199 -0.00601 -1.11293 D20 -3.07443 -0.00012 -0.00857 -0.00065 -0.00922 -3.08365 D21 0.61972 -0.00016 -0.00586 -0.00391 -0.00977 0.60995 D22 1.64123 0.00007 0.00029 0.00101 0.00130 1.64253 D23 -0.32628 -0.00001 -0.00425 0.00234 -0.00191 -0.32819 D24 -2.91531 -0.00005 -0.00154 -0.00091 -0.00246 -2.91777 D25 -0.00004 0.00000 0.00002 0.00001 0.00003 -0.00002 D26 2.09395 0.00004 0.00074 -0.00052 0.00023 2.09418 D27 -2.18113 0.00003 0.00026 -0.00005 0.00021 -2.18091 D28 2.18104 -0.00003 -0.00022 0.00007 -0.00016 2.18088 D29 -2.00815 0.00001 0.00050 -0.00046 0.00005 -2.00811 D30 -0.00004 0.00000 0.00002 0.00001 0.00003 -0.00001 D31 -2.09404 -0.00004 -0.00070 0.00054 -0.00017 -2.09421 D32 -0.00005 0.00000 0.00002 0.00001 0.00003 -0.00002 D33 2.00806 -0.00001 -0.00046 0.00048 0.00002 2.00808 D34 -1.85854 0.00015 0.00292 0.00213 0.00504 -1.85349 D35 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 D36 1.80719 0.00012 0.00573 -0.00100 0.00472 1.81191 D37 1.10696 0.00004 0.00401 0.00198 0.00599 1.11295 D38 -1.64119 -0.00007 -0.00030 -0.00102 -0.00132 -1.64251 D39 -0.61969 0.00016 0.00584 0.00390 0.00974 -0.60995 D40 2.91534 0.00005 0.00153 0.00090 0.00243 2.91778 D41 3.07445 0.00012 0.00855 0.00065 0.00921 3.08366 D42 0.32630 0.00001 0.00424 -0.00235 0.00189 0.32820 D43 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 D44 1.85859 -0.00015 -0.00294 -0.00214 -0.00507 1.85351 D45 -1.80714 -0.00012 -0.00575 0.00099 -0.00475 -1.81189 D46 -1.10691 -0.00004 -0.00402 -0.00199 -0.00602 -1.11293 D47 0.61996 -0.00016 -0.00597 -0.00395 -0.00992 0.61004 D48 -3.07406 -0.00012 -0.00896 -0.00069 -0.00965 -3.08371 D49 1.64124 0.00007 0.00028 0.00100 0.00128 1.64252 D50 -2.91507 -0.00006 -0.00167 -0.00095 -0.00262 -2.91769 D51 -0.32591 -0.00002 -0.00466 0.00231 -0.00235 -0.32826 D52 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 D53 -1.85864 0.00015 0.00298 0.00213 0.00511 -1.85353 D54 1.80697 0.00012 0.00602 -0.00098 0.00503 1.81200 D55 -0.00005 0.00000 0.00002 0.00001 0.00003 -0.00002 D56 -0.00005 0.00000 0.00002 0.00001 0.00003 -0.00002 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.018652 0.001800 NO RMS Displacement 0.003997 0.001200 NO Predicted change in Energy=-2.099983D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.096109 1.220056 0.176175 2 6 0 -1.427046 0.000050 -0.411417 3 6 0 -1.096180 -1.219896 0.176338 4 6 0 1.096104 -1.219957 0.176352 5 6 0 1.427046 -0.000040 -0.411417 6 6 0 1.096186 1.219995 0.176160 7 1 0 -1.326308 2.146460 -0.344221 8 1 0 -1.612733 -0.000037 -1.486731 9 1 0 1.612733 -0.000150 -1.486731 10 1 0 1.112074 1.300948 1.260084 11 1 0 1.326440 2.146376 -0.344251 12 1 0 -1.111986 1.300993 1.260101 13 1 0 -1.326384 -2.146342 -0.343978 14 1 0 -1.111973 -1.300717 1.260267 15 1 0 1.111886 -1.300761 1.260283 16 1 0 1.326253 -2.146427 -0.343948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393987 0.000000 3 C 2.439952 1.393985 0.000000 4 C 3.280162 2.863595 2.192284 0.000000 5 C 2.863602 2.854093 2.863595 1.393985 0.000000 6 C 2.192296 2.863602 3.280173 2.439952 1.393987 7 H 1.087211 2.149824 3.414131 4.179933 3.491839 8 H 2.126213 1.091228 2.126189 3.404680 3.224369 9 H 3.404700 3.224369 3.404671 2.126189 1.091228 10 H 2.461194 3.306567 3.522151 2.744029 2.141424 11 H 2.645308 3.491835 4.179939 3.414130 2.149822 12 H 1.087060 2.141422 2.744024 3.522124 3.306561 13 H 3.414122 2.149810 1.087210 2.645256 3.491782 14 H 2.744049 2.141446 1.087053 2.461096 3.306494 15 H 3.522081 3.306489 2.461104 1.087053 2.141444 16 H 4.179901 3.491786 2.645248 1.087210 2.149811 6 7 8 9 10 6 C 0.000000 7 H 2.645301 0.000000 8 H 3.404692 2.448432 0.000000 9 H 2.126213 3.814607 3.225466 0.000000 10 H 1.087059 3.038814 4.081927 3.080343 0.000000 11 H 1.087211 2.652748 3.814589 2.448428 1.826087 12 H 2.461202 1.826088 3.080342 4.081930 2.224060 13 H 4.179906 4.292803 2.448368 3.814503 4.516958 14 H 3.522107 3.808326 3.080345 4.081849 3.422725 15 H 2.744044 4.516919 4.081852 3.080344 2.601710 16 H 3.414123 5.046282 3.814522 2.448372 3.808305 11 12 13 14 15 11 H 0.000000 12 H 3.038839 0.000000 13 H 5.046277 3.808301 0.000000 14 H 4.516944 2.601710 1.826104 0.000000 15 H 3.808322 3.422679 3.038721 2.223858 0.000000 16 H 4.292803 4.516933 2.652637 3.038696 1.826105 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096131 -1.220002 0.176522 2 6 0 1.427046 0.000010 -0.411070 3 6 0 1.096159 1.219950 0.176685 4 6 0 -1.096125 1.219972 0.176700 5 6 0 -1.427046 0.000049 -0.411070 6 6 0 -1.096165 -1.219980 0.176508 7 1 0 1.326347 -2.146402 -0.343873 8 1 0 1.612733 0.000100 -1.486383 9 1 0 -1.612733 0.000156 -1.486383 10 1 0 -1.112050 -1.300934 1.260432 11 1 0 -1.326402 -2.146365 -0.343904 12 1 0 1.112010 -1.300938 1.260448 13 1 0 1.326346 2.146401 -0.343631 14 1 0 1.111949 1.300771 1.260614 15 1 0 -1.111909 1.300776 1.260630 16 1 0 -1.326291 2.146438 -0.343600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4442024 3.5906249 2.2898669 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4035273395 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\BN711ANTI2QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000000 -0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543075959 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000719991 0.000030098 0.000053841 2 6 0.000291160 -0.000003738 -0.000003398 3 6 -0.000719267 -0.000027188 0.000044965 4 6 0.000719392 -0.000027401 0.000044932 5 6 -0.000291162 -0.000003460 -0.000003399 6 6 0.000719866 0.000029867 0.000053867 7 1 0.000183643 -0.000022982 -0.000041831 8 1 -0.000043481 0.000001709 0.000052010 9 1 0.000043484 0.000001592 0.000052011 10 1 -0.000164645 -0.000054403 -0.000034745 11 1 -0.000183855 -0.000022943 -0.000041785 12 1 0.000164903 -0.000054246 -0.000034983 13 1 0.000181434 0.000021879 -0.000038389 14 1 0.000158031 0.000054733 -0.000032212 15 1 -0.000158293 0.000054571 -0.000032452 16 1 -0.000181222 0.000021913 -0.000038433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000719991 RMS 0.000229395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247160 RMS 0.000058002 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.45D-05 DEPred=-2.10D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.50D-02 DXNew= 8.4853D-01 1.3507D-01 Trust test= 1.17D+00 RLast= 4.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00614 0.01261 0.01420 0.02448 0.02462 Eigenvalues --- 0.03480 0.03570 0.03952 0.04505 0.04509 Eigenvalues --- 0.04842 0.05514 0.05596 0.06389 0.06925 Eigenvalues --- 0.06997 0.07005 0.07738 0.07799 0.07956 Eigenvalues --- 0.08650 0.08988 0.09036 0.11286 0.14671 Eigenvalues --- 0.15177 0.15332 0.19261 0.33385 0.33714 Eigenvalues --- 0.36434 0.36509 0.36697 0.36737 0.36737 Eigenvalues --- 0.36737 0.36782 0.36933 0.40377 0.46145 Eigenvalues --- 0.47822 0.49170 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.51394547D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41733 -0.68380 0.26647 Iteration 1 RMS(Cart)= 0.00125103 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63425 -0.00008 -0.00017 -0.00044 -0.00061 2.63365 R2 4.14284 0.00024 0.00416 0.00499 0.00916 4.15200 R3 2.05453 -0.00004 0.00003 -0.00018 -0.00015 2.05438 R4 2.05425 -0.00004 -0.00010 0.00001 -0.00009 2.05416 R5 2.63425 -0.00008 -0.00017 -0.00045 -0.00062 2.63363 R6 2.06212 -0.00004 -0.00015 0.00011 -0.00004 2.06208 R7 4.14282 0.00025 0.00418 0.00506 0.00924 4.15205 R8 2.05453 -0.00004 0.00003 -0.00018 -0.00016 2.05437 R9 2.05423 -0.00004 -0.00010 0.00002 -0.00008 2.05415 R10 2.63425 -0.00008 -0.00017 -0.00045 -0.00062 2.63363 R11 2.05423 -0.00004 -0.00010 0.00002 -0.00008 2.05415 R12 2.05453 -0.00004 0.00003 -0.00018 -0.00016 2.05437 R13 2.63425 -0.00008 -0.00017 -0.00044 -0.00061 2.63365 R14 2.06212 -0.00004 -0.00015 0.00011 -0.00004 2.06208 R15 2.05424 -0.00004 -0.00010 0.00001 -0.00009 2.05416 R16 2.05453 -0.00004 0.00003 -0.00018 -0.00015 2.05438 R17 4.20286 0.00000 0.00194 0.00124 0.00318 4.20605 R18 4.20248 0.00001 0.00208 0.00139 0.00347 4.20595 A1 1.81046 -0.00001 -0.00101 -0.00041 -0.00142 1.80904 A2 2.08716 0.00003 0.00005 0.00014 0.00019 2.08735 A3 2.07373 0.00000 0.00021 0.00044 0.00064 2.07437 A4 1.78417 -0.00007 0.00085 -0.00102 -0.00017 1.78400 A5 1.58541 -0.00006 -0.00054 -0.00091 -0.00146 1.58396 A6 1.99406 0.00004 0.00013 0.00068 0.00081 1.99487 A7 2.13158 0.00000 0.00102 -0.00004 0.00098 2.13256 A8 2.04411 0.00000 -0.00014 0.00020 0.00006 2.04417 A9 2.04407 0.00000 -0.00015 0.00022 0.00006 2.04414 A10 1.81046 -0.00001 -0.00101 -0.00042 -0.00143 1.80903 A11 2.08714 0.00003 0.00006 0.00015 0.00021 2.08735 A12 2.07378 0.00000 0.00021 0.00042 0.00064 2.07442 A13 1.78413 -0.00007 0.00078 -0.00101 -0.00024 1.78389 A14 1.58532 -0.00006 -0.00051 -0.00089 -0.00140 1.58391 A15 1.99410 0.00004 0.00014 0.00067 0.00081 1.99491 A16 1.81046 -0.00001 -0.00101 -0.00042 -0.00143 1.80903 A17 1.58532 -0.00006 -0.00051 -0.00089 -0.00141 1.58392 A18 1.78412 -0.00007 0.00078 -0.00101 -0.00023 1.78389 A19 2.07378 0.00000 0.00022 0.00043 0.00064 2.07442 A20 2.08714 0.00003 0.00006 0.00015 0.00021 2.08735 A21 1.99410 0.00004 0.00014 0.00067 0.00081 1.99491 A22 2.13158 0.00000 0.00102 -0.00004 0.00098 2.13256 A23 2.04408 0.00000 -0.00015 0.00022 0.00006 2.04414 A24 2.04411 0.00000 -0.00014 0.00020 0.00006 2.04417 A25 1.81046 -0.00001 -0.00101 -0.00041 -0.00142 1.80904 A26 1.58540 -0.00006 -0.00054 -0.00091 -0.00145 1.58395 A27 1.78417 -0.00007 0.00085 -0.00102 -0.00018 1.78400 A28 2.07373 0.00000 0.00021 0.00044 0.00064 2.07437 A29 2.08715 0.00003 0.00006 0.00014 0.00019 2.08735 A30 1.99406 0.00004 0.00013 0.00068 0.00081 1.99487 A31 1.55619 0.00006 0.00054 0.00091 0.00145 1.55764 A32 1.55618 0.00006 0.00054 0.00091 0.00146 1.55764 A33 1.55628 0.00006 0.00051 0.00089 0.00140 1.55768 A34 1.55627 0.00006 0.00051 0.00089 0.00141 1.55767 D1 1.11295 0.00001 0.00156 0.00091 0.00247 1.11542 D2 -1.64251 -0.00001 -0.00048 -0.00027 -0.00075 -1.64326 D3 3.08372 -0.00007 0.00193 -0.00059 0.00134 3.08506 D4 0.32827 -0.00009 -0.00011 -0.00178 -0.00189 0.32638 D5 -0.61003 0.00008 0.00274 0.00210 0.00483 -0.60520 D6 2.91770 0.00006 0.00070 0.00091 0.00161 2.91930 D7 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 D8 -2.09419 0.00001 0.00011 -0.00012 -0.00001 -2.09420 D9 2.18092 0.00000 0.00001 -0.00048 -0.00047 2.18045 D10 -2.18095 0.00000 0.00000 0.00049 0.00049 -2.18046 D11 2.00806 0.00002 0.00011 0.00036 0.00047 2.00853 D12 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D13 2.09415 -0.00001 -0.00009 0.00013 0.00004 2.09419 D14 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 D15 -2.00809 -0.00002 -0.00009 -0.00035 -0.00044 -2.00854 D16 1.85355 -0.00004 -0.00144 -0.00093 -0.00237 1.85118 D17 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D18 -1.81198 0.00010 -0.00070 0.00146 0.00076 -1.81122 D19 -1.11293 -0.00001 -0.00157 -0.00091 -0.00248 -1.11541 D20 -3.08365 0.00007 -0.00185 0.00059 -0.00126 -3.08491 D21 0.60995 -0.00008 -0.00271 -0.00208 -0.00479 0.60517 D22 1.64253 0.00001 0.00047 0.00027 0.00075 1.64328 D23 -0.32819 0.00009 0.00020 0.00177 0.00197 -0.32622 D24 -2.91777 -0.00006 -0.00066 -0.00090 -0.00156 -2.91933 D25 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 D26 2.09418 -0.00002 -0.00008 0.00012 0.00004 2.09422 D27 -2.18091 0.00000 0.00003 0.00048 0.00050 -2.18041 D28 2.18088 0.00000 -0.00001 -0.00047 -0.00048 2.18040 D29 -2.00811 -0.00002 -0.00010 -0.00035 -0.00045 -2.00855 D30 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D31 -2.09421 0.00002 0.00009 -0.00011 -0.00002 -2.09423 D32 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 D33 2.00808 0.00002 0.00011 0.00036 0.00047 2.00855 D34 -1.85349 0.00004 0.00142 0.00092 0.00235 -1.85115 D35 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D36 1.81191 -0.00010 0.00063 -0.00145 -0.00082 1.81109 D37 1.11295 0.00001 0.00156 0.00090 0.00247 1.11542 D38 -1.64251 -0.00001 -0.00048 -0.00028 -0.00076 -1.64327 D39 -0.60995 0.00008 0.00270 0.00208 0.00478 -0.60517 D40 2.91778 0.00006 0.00066 0.00090 0.00155 2.91933 D41 3.08366 -0.00007 0.00184 -0.00059 0.00125 3.08491 D42 0.32820 -0.00009 -0.00020 -0.00177 -0.00197 0.32622 D43 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D44 1.85351 -0.00004 -0.00143 -0.00093 -0.00236 1.85115 D45 -1.81189 0.00010 -0.00064 0.00145 0.00081 -1.81108 D46 -1.11293 -0.00001 -0.00157 -0.00091 -0.00249 -1.11542 D47 0.61004 -0.00008 -0.00274 -0.00210 -0.00484 0.60520 D48 -3.08371 0.00007 -0.00193 0.00059 -0.00134 -3.08506 D49 1.64252 0.00001 0.00047 0.00027 0.00074 1.64326 D50 -2.91769 -0.00006 -0.00070 -0.00091 -0.00162 -2.91931 D51 -0.32826 0.00009 0.00011 0.00177 0.00188 -0.32638 D52 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D53 -1.85353 0.00004 0.00144 0.00092 0.00236 -1.85117 D54 1.81200 -0.00010 0.00069 -0.00147 -0.00078 1.81122 D55 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 D56 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.004621 0.001800 NO RMS Displacement 0.001252 0.001200 NO Predicted change in Energy=-3.695002D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098533 1.220107 0.176302 2 6 0 -1.427473 0.000049 -0.411543 3 6 0 -1.098624 -1.219939 0.176483 4 6 0 1.098549 -1.220005 0.176486 5 6 0 1.427473 -0.000039 -0.411543 6 6 0 1.098609 1.220042 0.176299 7 1 0 -1.328529 2.146306 -0.344378 8 1 0 -1.613207 -0.000041 -1.486825 9 1 0 1.613207 -0.000143 -1.486825 10 1 0 1.112912 1.300842 1.260210 11 1 0 1.328663 2.146224 -0.344385 12 1 0 -1.112833 1.300905 1.260215 13 1 0 -1.328561 -2.146195 -0.344120 14 1 0 -1.112886 -1.300611 1.260399 15 1 0 1.112808 -1.300674 1.260404 16 1 0 1.328428 -2.146276 -0.344113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393667 0.000000 3 C 2.440046 1.393659 0.000000 4 C 3.283491 2.866199 2.197173 0.000000 5 C 2.866187 2.854947 2.866200 1.393659 0.000000 6 C 2.197142 2.866188 3.283495 2.440046 1.393667 7 H 1.087130 2.149586 3.414053 4.182589 3.493831 8 H 2.125945 1.091205 2.125921 3.407130 3.225209 9 H 3.407130 3.225209 3.407129 2.125921 1.091205 10 H 2.464115 3.307625 3.524159 2.743963 2.141495 11 H 2.649545 3.493833 4.182593 3.414053 2.149586 12 H 1.087014 2.141494 2.743962 3.524154 3.307625 13 H 3.414050 2.149579 1.087128 2.649476 3.493746 14 H 2.743992 2.141512 1.087008 2.464104 3.307614 15 H 3.524150 3.307614 2.464109 1.087008 2.141511 16 H 4.182524 3.493745 2.649472 1.087128 2.149579 6 7 8 9 10 6 C 0.000000 7 H 2.649541 0.000000 8 H 3.407129 2.448067 0.000000 9 H 2.125945 3.816574 3.226414 0.000000 10 H 1.087013 3.041406 4.082919 3.080432 0.000000 11 H 1.087130 2.657192 3.816572 2.448066 1.826457 12 H 2.464120 1.826457 3.080432 4.082922 2.225745 13 H 4.182528 4.292500 2.448015 3.816454 4.518488 14 H 3.524156 3.808287 3.080430 4.082897 3.423703 15 H 2.743992 4.518530 4.082899 3.080430 2.601516 16 H 3.414050 5.048335 3.816456 2.448015 3.808271 11 12 13 14 15 11 H 0.000000 12 H 3.041415 0.000000 13 H 5.048337 3.808270 0.000000 14 H 4.518536 2.601516 1.826474 0.000000 15 H 3.808286 3.423695 3.041329 2.225694 0.000000 16 H 4.292500 4.518482 2.656990 3.041320 1.826475 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098564 -1.220044 0.176618 2 6 0 1.427473 0.000023 -0.411228 3 6 0 1.098593 1.220003 0.176798 4 6 0 -1.098580 1.220012 0.176802 5 6 0 -1.427473 0.000038 -0.411228 6 6 0 -1.098577 -1.220034 0.176614 7 1 0 1.328585 -2.146236 -0.344063 8 1 0 1.613207 0.000118 -1.486510 9 1 0 -1.613207 0.000137 -1.486510 10 1 0 -1.112879 -1.300835 1.260526 11 1 0 -1.328608 -2.146223 -0.344070 12 1 0 1.112867 -1.300841 1.260530 13 1 0 1.328506 2.146264 -0.343804 14 1 0 1.112853 1.300675 1.260715 15 1 0 -1.112841 1.300680 1.260719 16 1 0 -1.328483 2.146277 -0.343797 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4438521 3.5822960 2.2865305 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3152218487 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.99D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\BN711ANTI2QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543083144 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000544814 0.000082212 0.000074071 2 6 0.000206482 -0.000004219 -0.000058014 3 6 -0.000545265 -0.000078994 0.000066373 4 6 0.000545387 -0.000079173 0.000066277 5 6 -0.000206480 -0.000004108 -0.000058015 6 6 0.000544684 0.000082018 0.000074161 7 1 0.000208085 0.000022871 -0.000034450 8 1 -0.000050649 0.000001583 0.000041347 9 1 0.000050651 0.000001536 0.000041347 10 1 -0.000149414 -0.000042819 -0.000029862 11 1 -0.000208226 0.000022887 -0.000034470 12 1 0.000149640 -0.000042805 -0.000030022 13 1 0.000202858 -0.000023557 -0.000031479 14 1 0.000147448 0.000043066 -0.000027825 15 1 -0.000147672 0.000043047 -0.000027983 16 1 -0.000202716 -0.000023545 -0.000031456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545387 RMS 0.000183089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134568 RMS 0.000048699 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.18D-06 DEPred=-3.70D-06 R= 1.94D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 8.4853D-01 6.0115D-02 Trust test= 1.94D+00 RLast= 2.00D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00613 0.00740 0.01262 0.02428 0.02446 Eigenvalues --- 0.03555 0.03571 0.03943 0.04502 0.04504 Eigenvalues --- 0.04584 0.04836 0.05513 0.06228 0.06397 Eigenvalues --- 0.06925 0.06996 0.07742 0.07745 0.07957 Eigenvalues --- 0.08665 0.08978 0.09429 0.11281 0.14693 Eigenvalues --- 0.15190 0.15322 0.19323 0.33390 0.33719 Eigenvalues --- 0.36410 0.36434 0.36627 0.36697 0.36737 Eigenvalues --- 0.36737 0.36737 0.36973 0.40374 0.46147 Eigenvalues --- 0.47833 0.51050 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.64012508D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.47173 -2.21355 -1.17518 0.91700 Iteration 1 RMS(Cart)= 0.00188721 RMS(Int)= 0.00001187 Iteration 2 RMS(Cart)= 0.00000718 RMS(Int)= 0.00001036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63365 0.00004 -0.00069 -0.00006 -0.00074 2.63290 R2 4.15200 0.00013 0.01826 -0.00005 0.01820 4.17020 R3 2.05438 -0.00001 -0.00022 -0.00007 -0.00029 2.05409 R4 2.05416 -0.00003 -0.00043 0.00015 -0.00029 2.05387 R5 2.63363 0.00004 -0.00072 -0.00006 -0.00078 2.63285 R6 2.06208 -0.00003 -0.00052 0.00039 -0.00012 2.06196 R7 4.15205 0.00013 0.01850 0.00003 0.01853 4.17058 R8 2.05437 -0.00001 -0.00022 -0.00006 -0.00029 2.05409 R9 2.05415 -0.00003 -0.00041 0.00014 -0.00027 2.05387 R10 2.63363 0.00004 -0.00072 -0.00006 -0.00078 2.63285 R11 2.05415 -0.00003 -0.00041 0.00014 -0.00027 2.05387 R12 2.05437 -0.00001 -0.00022 -0.00006 -0.00029 2.05409 R13 2.63365 0.00004 -0.00069 -0.00006 -0.00074 2.63290 R14 2.06208 -0.00003 -0.00052 0.00039 -0.00012 2.06196 R15 2.05416 -0.00003 -0.00043 0.00015 -0.00029 2.05387 R16 2.05438 -0.00001 -0.00022 -0.00007 -0.00029 2.05409 R17 4.20605 -0.00002 0.00422 -0.00116 0.00306 4.20911 R18 4.20595 -0.00002 0.00487 -0.00122 0.00364 4.20959 A1 1.80904 -0.00001 -0.00256 -0.00036 -0.00292 1.80613 A2 2.08735 0.00005 0.00150 0.00037 0.00183 2.08918 A3 2.07437 -0.00001 0.00095 0.00050 0.00143 2.07580 A4 1.78400 -0.00009 -0.00379 -0.00036 -0.00415 1.77985 A5 1.58396 -0.00004 -0.00342 -0.00027 -0.00369 1.58027 A6 1.99487 0.00003 0.00275 -0.00036 0.00236 1.99722 A7 2.13256 -0.00001 0.00185 -0.00019 0.00165 2.13421 A8 2.04417 0.00000 0.00012 0.00023 0.00035 2.04452 A9 2.04414 0.00001 0.00018 0.00022 0.00040 2.04454 A10 1.80903 -0.00001 -0.00260 -0.00037 -0.00297 1.80606 A11 2.08735 0.00005 0.00159 0.00032 0.00188 2.08923 A12 2.07442 -0.00001 0.00087 0.00054 0.00139 2.07581 A13 1.78389 -0.00009 -0.00381 -0.00033 -0.00413 1.77976 A14 1.58391 -0.00004 -0.00331 -0.00031 -0.00362 1.58029 A15 1.99491 0.00002 0.00270 -0.00034 0.00233 1.99724 A16 1.80903 -0.00001 -0.00260 -0.00037 -0.00298 1.80606 A17 1.58392 -0.00004 -0.00332 -0.00031 -0.00363 1.58029 A18 1.78389 -0.00009 -0.00379 -0.00033 -0.00412 1.77977 A19 2.07442 -0.00001 0.00087 0.00054 0.00139 2.07581 A20 2.08735 0.00005 0.00159 0.00032 0.00188 2.08922 A21 1.99491 0.00002 0.00270 -0.00034 0.00233 1.99723 A22 2.13256 -0.00001 0.00185 -0.00019 0.00165 2.13421 A23 2.04414 0.00001 0.00018 0.00022 0.00040 2.04454 A24 2.04417 0.00000 0.00012 0.00023 0.00035 2.04452 A25 1.80904 -0.00001 -0.00255 -0.00036 -0.00291 1.80613 A26 1.58395 -0.00004 -0.00341 -0.00027 -0.00368 1.58027 A27 1.78400 -0.00009 -0.00380 -0.00036 -0.00416 1.77984 A28 2.07437 -0.00001 0.00094 0.00050 0.00142 2.07580 A29 2.08735 0.00005 0.00150 0.00037 0.00183 2.08918 A30 1.99487 0.00003 0.00275 -0.00036 0.00236 1.99723 A31 1.55764 0.00004 0.00341 0.00027 0.00368 1.56132 A32 1.55764 0.00004 0.00342 0.00027 0.00369 1.56132 A33 1.55768 0.00004 0.00331 0.00031 0.00362 1.56130 A34 1.55767 0.00004 0.00332 0.00031 0.00363 1.56130 D1 1.11542 0.00002 0.00444 0.00090 0.00534 1.12076 D2 -1.64326 0.00000 -0.00196 0.00007 -0.00189 -1.64515 D3 3.08506 -0.00008 -0.00140 0.00037 -0.00104 3.08401 D4 0.32638 -0.00010 -0.00780 -0.00046 -0.00827 0.31811 D5 -0.60520 0.00006 0.00972 0.00127 0.01099 -0.59421 D6 2.91930 0.00005 0.00332 0.00044 0.00376 2.92307 D7 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 D8 -2.09420 0.00002 0.00042 -0.00039 0.00003 -2.09417 D9 2.18045 0.00001 -0.00113 0.00009 -0.00104 2.17942 D10 -2.18046 -0.00001 0.00117 -0.00009 0.00107 -2.17939 D11 2.00853 0.00001 0.00157 -0.00048 0.00108 2.00961 D12 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 D13 2.09419 -0.00002 -0.00037 0.00038 0.00001 2.09420 D14 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 D15 -2.00854 -0.00001 -0.00152 0.00048 -0.00105 -2.00958 D16 1.85118 -0.00003 -0.00478 -0.00048 -0.00526 1.84592 D17 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D18 -1.81122 0.00012 0.00543 0.00058 0.00602 -1.80520 D19 -1.11541 -0.00002 -0.00444 -0.00089 -0.00533 -1.12074 D20 -3.08491 0.00008 0.00141 -0.00036 0.00105 -3.08386 D21 0.60517 -0.00007 -0.00964 -0.00129 -0.01094 0.59423 D22 1.64328 0.00000 0.00195 -0.00006 0.00189 1.64516 D23 -0.32622 0.00010 0.00779 0.00046 0.00826 -0.31796 D24 -2.91933 -0.00005 -0.00325 -0.00047 -0.00372 -2.92306 D25 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 D26 2.09422 -0.00002 -0.00043 0.00041 -0.00002 2.09420 D27 -2.18041 -0.00001 0.00109 -0.00005 0.00103 -2.17938 D28 2.18040 0.00001 -0.00105 0.00004 -0.00100 2.17941 D29 -2.00855 -0.00001 -0.00150 0.00046 -0.00104 -2.00959 D30 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 D31 -2.09423 0.00002 0.00047 -0.00042 0.00006 -2.09417 D32 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 D33 2.00855 0.00001 0.00154 -0.00047 0.00107 2.00962 D34 -1.85115 0.00003 0.00476 0.00052 0.00528 -1.84587 D35 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D36 1.81109 -0.00012 -0.00543 -0.00055 -0.00598 1.80511 D37 1.11542 0.00002 0.00442 0.00089 0.00531 1.12072 D38 -1.64327 0.00000 -0.00197 0.00006 -0.00191 -1.64518 D39 -0.60517 0.00007 0.00963 0.00130 0.01093 -0.59424 D40 2.91933 0.00005 0.00324 0.00047 0.00372 2.92304 D41 3.08491 -0.00008 -0.00141 0.00037 -0.00105 3.08385 D42 0.32622 -0.00010 -0.00780 -0.00046 -0.00827 0.31795 D43 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D44 1.85115 -0.00003 -0.00478 -0.00051 -0.00530 1.84585 D45 -1.81108 0.00012 0.00539 0.00055 0.00596 -1.80513 D46 -1.11542 -0.00002 -0.00446 -0.00089 -0.00536 -1.12077 D47 0.60520 -0.00006 -0.00973 -0.00126 -0.01099 0.59420 D48 -3.08506 0.00008 0.00140 -0.00037 0.00104 -3.08402 D49 1.64326 0.00000 0.00194 -0.00007 0.00187 1.64513 D50 -2.91931 -0.00005 -0.00333 -0.00044 -0.00377 -2.92308 D51 -0.32638 0.00010 0.00780 0.00046 0.00826 -0.31812 D52 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D53 -1.85117 0.00003 0.00475 0.00048 0.00524 -1.84593 D54 1.81122 -0.00012 -0.00546 -0.00057 -0.00604 1.80518 D55 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 D56 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.009267 0.001800 NO RMS Displacement 0.001887 0.001200 NO Predicted change in Energy=-4.910256D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103351 1.220306 0.176733 2 6 0 -1.428249 0.000044 -0.412003 3 6 0 -1.103525 -1.220145 0.176920 4 6 0 1.103453 -1.220216 0.176907 5 6 0 1.428249 -0.000041 -0.412003 6 6 0 1.103424 1.220234 0.176746 7 1 0 -1.328899 2.146924 -0.344828 8 1 0 -1.614445 -0.000018 -1.487140 9 1 0 1.614445 -0.000104 -1.487140 10 1 0 1.113718 1.300424 1.260596 11 1 0 1.329032 2.146846 -0.344801 12 1 0 -1.113649 1.300514 1.260582 13 1 0 -1.329049 -2.146839 -0.344514 14 1 0 -1.113845 -1.300186 1.260783 15 1 0 1.113776 -1.300276 1.260769 16 1 0 1.328916 -2.146917 -0.344542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393273 0.000000 3 C 2.440451 1.393246 0.000000 4 C 3.290309 2.871474 2.206978 0.000000 5 C 2.871386 2.856498 2.871474 1.393247 0.000000 6 C 2.206775 2.871386 3.290300 2.440451 1.393273 7 H 1.086977 2.150228 3.414699 4.186428 3.495116 8 H 2.125767 1.091141 2.125757 3.412463 3.227058 9 H 3.412373 3.227058 3.412471 2.125757 1.091141 10 H 2.469124 3.309105 3.527576 2.743741 2.141898 11 H 2.654611 3.495121 4.186425 3.414700 2.150229 12 H 1.086861 2.141900 2.743747 3.527601 3.309113 13 H 3.414719 2.150232 1.086976 2.654727 3.495138 14 H 2.743749 2.141882 1.086864 2.469330 3.309204 15 H 3.527622 3.309213 2.469327 1.086863 2.141884 16 H 4.186388 3.495133 2.654732 1.086976 2.150231 6 7 8 9 10 6 C 0.000000 7 H 2.654616 0.000000 8 H 3.412381 2.448627 0.000000 9 H 2.125767 3.818098 3.228889 0.000000 10 H 1.086861 3.043078 4.084615 3.080934 0.000000 11 H 1.086977 2.657930 3.818117 2.448631 1.827591 12 H 2.469121 1.827590 3.080934 4.084615 2.227367 13 H 4.186385 4.293763 2.448649 3.818144 4.519636 14 H 3.527597 3.808780 3.080928 4.084711 3.424210 15 H 2.743754 4.519711 4.084711 3.080928 2.600700 16 H 3.414717 5.049857 3.818125 2.448645 3.808797 11 12 13 14 15 11 H 0.000000 12 H 3.043061 0.000000 13 H 5.049864 3.808802 0.000000 14 H 4.519688 2.600700 1.827597 0.000000 15 H 3.808784 3.424256 3.043189 2.227621 0.000000 16 H 4.293763 4.519660 2.657966 3.043206 1.827596 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103401 -1.220230 0.176960 2 6 0 1.428249 0.000046 -0.411776 3 6 0 1.103476 1.220221 0.177147 4 6 0 -1.103502 1.220203 0.177134 5 6 0 -1.428249 0.000015 -0.411776 6 6 0 -1.103374 -1.220247 0.176973 7 1 0 1.328986 -2.146838 -0.344602 8 1 0 1.614445 0.000116 -1.486913 9 1 0 -1.614445 0.000070 -1.486913 10 1 0 -1.113665 -1.300438 1.260823 11 1 0 -1.328944 -2.146869 -0.344574 12 1 0 1.113702 -1.300437 1.260809 13 1 0 1.328962 2.146925 -0.344287 14 1 0 1.113792 1.300263 1.261010 15 1 0 -1.113829 1.300262 1.260996 16 1 0 -1.329004 2.146894 -0.344315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4417499 3.5668507 2.2801574 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1376588752 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\BN711ANTI2QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543092868 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000026504 -0.000050364 -0.000023915 2 6 -0.000027364 -0.000005051 0.000024317 3 6 -0.000044670 0.000055191 -0.000023402 4 6 0.000044708 0.000055237 -0.000023483 5 6 0.000027368 -0.000005276 0.000024317 6 6 0.000026457 -0.000050314 -0.000023833 7 1 0.000030413 0.000021035 0.000014349 8 1 0.000006211 -0.000000575 0.000009360 9 1 -0.000006212 -0.000000472 0.000009360 10 1 -0.000034075 0.000008396 -0.000006388 11 1 -0.000030320 0.000021013 0.000014275 12 1 0.000034084 0.000008215 -0.000006319 13 1 0.000027915 -0.000020111 0.000013224 14 1 0.000043417 -0.000008488 -0.000007617 15 1 -0.000043421 -0.000008304 -0.000007544 16 1 -0.000028007 -0.000020132 0.000013298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055237 RMS 0.000026700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028833 RMS 0.000011450 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.72D-06 DEPred=-4.91D-06 R= 1.98D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-02 DXNew= 8.4853D-01 1.3963D-01 Trust test= 1.98D+00 RLast= 4.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00612 0.00748 0.01264 0.02342 0.02442 Eigenvalues --- 0.03243 0.03574 0.03598 0.03925 0.04482 Eigenvalues --- 0.04492 0.04814 0.05513 0.06169 0.06412 Eigenvalues --- 0.06933 0.07005 0.07763 0.07769 0.07959 Eigenvalues --- 0.08541 0.08700 0.08954 0.11265 0.14739 Eigenvalues --- 0.15217 0.15298 0.19392 0.33395 0.33725 Eigenvalues --- 0.36434 0.36498 0.36675 0.36699 0.36737 Eigenvalues --- 0.36737 0.36737 0.37000 0.40360 0.46152 Eigenvalues --- 0.47855 0.50654 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.14688841D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09248 -0.17754 -0.01144 0.16430 -0.06780 Iteration 1 RMS(Cart)= 0.00023873 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63290 -0.00002 0.00001 -0.00006 -0.00005 2.63285 R2 4.17020 0.00000 0.00000 -0.00003 -0.00003 4.17017 R3 2.05409 0.00000 -0.00002 0.00002 0.00000 2.05409 R4 2.05387 -0.00001 0.00001 -0.00003 -0.00003 2.05384 R5 2.63285 -0.00003 0.00001 -0.00008 -0.00007 2.63279 R6 2.06196 -0.00001 0.00003 -0.00006 -0.00004 2.06192 R7 4.17058 0.00001 0.00002 0.00010 0.00012 4.17070 R8 2.05409 0.00001 -0.00002 0.00002 0.00000 2.05409 R9 2.05387 -0.00001 0.00001 -0.00004 -0.00003 2.05384 R10 2.63285 -0.00003 0.00001 -0.00008 -0.00007 2.63279 R11 2.05387 -0.00001 0.00001 -0.00004 -0.00003 2.05384 R12 2.05409 0.00000 -0.00002 0.00002 0.00000 2.05409 R13 2.63290 -0.00002 0.00001 -0.00006 -0.00005 2.63285 R14 2.06196 -0.00001 0.00003 -0.00006 -0.00004 2.06192 R15 2.05387 -0.00001 0.00001 -0.00003 -0.00003 2.05384 R16 2.05409 0.00000 -0.00002 0.00002 0.00000 2.05409 R17 4.20911 -0.00003 -0.00040 -0.00050 -0.00090 4.20821 R18 4.20959 -0.00003 -0.00040 -0.00055 -0.00095 4.20865 A1 1.80613 0.00001 0.00007 0.00006 0.00013 1.80625 A2 2.08918 0.00002 0.00013 0.00018 0.00032 2.08949 A3 2.07580 0.00000 0.00004 -0.00001 0.00003 2.07583 A4 1.77985 -0.00002 -0.00053 -0.00001 -0.00054 1.77931 A5 1.58027 -0.00001 -0.00010 -0.00011 -0.00021 1.58006 A6 1.99722 -0.00001 0.00011 -0.00016 -0.00005 1.99718 A7 2.13421 -0.00002 -0.00016 0.00000 -0.00015 2.13406 A8 2.04452 0.00001 0.00006 -0.00002 0.00004 2.04456 A9 2.04454 0.00001 0.00007 -0.00003 0.00004 2.04457 A10 1.80606 0.00001 0.00007 0.00003 0.00010 1.80616 A11 2.08923 0.00002 0.00013 0.00018 0.00031 2.08953 A12 2.07581 0.00000 0.00003 0.00001 0.00005 2.07585 A13 1.77976 -0.00002 -0.00051 0.00001 -0.00050 1.77926 A14 1.58029 -0.00001 -0.00010 -0.00016 -0.00026 1.58004 A15 1.99724 -0.00001 0.00011 -0.00015 -0.00004 1.99720 A16 1.80606 0.00001 0.00007 0.00003 0.00010 1.80616 A17 1.58029 -0.00001 -0.00010 -0.00016 -0.00026 1.58003 A18 1.77977 -0.00002 -0.00051 0.00001 -0.00050 1.77927 A19 2.07581 0.00000 0.00003 0.00001 0.00005 2.07586 A20 2.08922 0.00002 0.00013 0.00018 0.00031 2.08953 A21 1.99723 -0.00001 0.00011 -0.00015 -0.00004 1.99719 A22 2.13421 -0.00002 -0.00016 0.00000 -0.00015 2.13406 A23 2.04454 0.00001 0.00007 -0.00003 0.00004 2.04457 A24 2.04452 0.00001 0.00006 -0.00002 0.00004 2.04456 A25 1.80613 0.00001 0.00007 0.00006 0.00013 1.80625 A26 1.58027 -0.00001 -0.00010 -0.00011 -0.00021 1.58006 A27 1.77984 -0.00002 -0.00053 -0.00001 -0.00054 1.77930 A28 2.07580 0.00000 0.00004 -0.00001 0.00003 2.07583 A29 2.08918 0.00002 0.00013 0.00018 0.00032 2.08950 A30 1.99723 -0.00001 0.00011 -0.00016 -0.00005 1.99718 A31 1.56132 0.00001 0.00010 0.00011 0.00021 1.56153 A32 1.56132 0.00001 0.00010 0.00011 0.00021 1.56154 A33 1.56130 0.00001 0.00010 0.00016 0.00026 1.56156 A34 1.56130 0.00001 0.00010 0.00016 0.00026 1.56156 D1 1.12076 -0.00001 -0.00006 -0.00009 -0.00015 1.12061 D2 -1.64515 0.00000 0.00000 0.00006 0.00006 -1.64508 D3 3.08401 -0.00001 -0.00061 0.00003 -0.00058 3.08344 D4 0.31811 0.00000 -0.00055 0.00019 -0.00037 0.31774 D5 -0.59421 0.00000 0.00000 0.00001 0.00002 -0.59420 D6 2.92307 0.00001 0.00006 0.00017 0.00023 2.92329 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D8 -2.09417 0.00000 -0.00002 0.00003 0.00000 -2.09416 D9 2.17942 0.00001 -0.00006 0.00022 0.00016 2.17958 D10 -2.17939 -0.00001 0.00006 -0.00023 -0.00017 -2.17956 D11 2.00961 -0.00001 0.00003 -0.00020 -0.00016 2.00945 D12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D13 2.09420 0.00000 0.00002 -0.00003 -0.00001 2.09418 D14 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D15 -2.00958 0.00001 -0.00004 0.00019 0.00016 -2.00943 D16 1.84592 0.00001 0.00003 0.00000 0.00003 1.84595 D17 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D18 -1.80520 0.00002 0.00062 0.00008 0.00070 -1.80450 D19 -1.12074 0.00001 0.00006 0.00011 0.00017 -1.12057 D20 -3.08386 0.00001 0.00058 -0.00002 0.00057 -3.08329 D21 0.59423 0.00000 -0.00001 -0.00006 -0.00007 0.59416 D22 1.64516 0.00000 0.00000 -0.00005 -0.00004 1.64512 D23 -0.31796 0.00000 0.00053 -0.00017 0.00036 -0.31760 D24 -2.92306 -0.00001 -0.00007 -0.00021 -0.00027 -2.92333 D25 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D26 2.09420 0.00000 0.00002 -0.00003 -0.00001 2.09419 D27 -2.17938 -0.00001 0.00005 -0.00022 -0.00017 -2.17955 D28 2.17941 0.00001 -0.00005 0.00021 0.00016 2.17957 D29 -2.00959 0.00001 -0.00003 0.00019 0.00015 -2.00944 D30 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D31 -2.09417 0.00000 -0.00002 0.00002 0.00000 -2.09417 D32 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D33 2.00962 -0.00001 0.00003 -0.00019 -0.00016 2.00946 D34 -1.84587 0.00000 -0.00002 0.00005 0.00003 -1.84584 D35 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D36 1.80511 -0.00002 -0.00060 -0.00008 -0.00068 1.80443 D37 1.12072 -0.00001 -0.00006 -0.00010 -0.00016 1.12056 D38 -1.64518 0.00000 0.00000 0.00005 0.00005 -1.64513 D39 -0.59424 0.00000 0.00001 0.00006 0.00007 -0.59417 D40 2.92304 0.00001 0.00007 0.00021 0.00028 2.92332 D41 3.08385 -0.00001 -0.00058 0.00002 -0.00057 3.08329 D42 0.31795 0.00000 -0.00053 0.00017 -0.00036 0.31760 D43 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D44 1.84585 0.00000 0.00003 -0.00005 -0.00002 1.84583 D45 -1.80513 0.00002 0.00060 0.00008 0.00068 -1.80444 D46 -1.12077 0.00001 0.00006 0.00010 0.00015 -1.12062 D47 0.59420 0.00000 0.00000 -0.00001 -0.00001 0.59419 D48 -3.08402 0.00001 0.00061 -0.00003 0.00058 -3.08344 D49 1.64513 0.00000 0.00000 -0.00006 -0.00006 1.64507 D50 -2.92308 -0.00001 -0.00006 -0.00016 -0.00022 -2.92330 D51 -0.31812 0.00000 0.00055 -0.00018 0.00037 -0.31775 D52 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D53 -1.84593 -0.00001 -0.00003 0.00000 -0.00003 -1.84596 D54 1.80518 -0.00002 -0.00062 -0.00008 -0.00070 1.80448 D55 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D56 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001102 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-1.057854D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2068 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.207 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! R17 R(10,12) 2.2274 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2276 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4834 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7011 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9345 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9777 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5427 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4325 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2811 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1422 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1435 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4794 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7039 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9349 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9728 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5442 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4331 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4794 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.544 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9732 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.935 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7037 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4331 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2811 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1434 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1423 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4834 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5429 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9773 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9343 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7013 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4326 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.4571 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.4573 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4558 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.456 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.2148 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2599 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.701 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2263 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.046 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.4793 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0008 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9869 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8715 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8699 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1424 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0008 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9886 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0009 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1407 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.7632 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) -0.0004 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.4304 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.2136 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6922 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.0468 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2609 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2178 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.4787 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0008 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.989 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8692 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8708 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.1411 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 0.0008 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.9873 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0009 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.1428 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.7604 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) -0.0004 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.425 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.2128 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2616 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.0474 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.4781 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.6918 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2173 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) -0.0004 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7594 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.4261 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.2156 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.0454 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.7014 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2591 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.4799 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2267 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) -0.0004 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7641 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.4292 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) 0.0009 -DE/DX = 0.0 ! ! D56 D(3,14,15,4) 0.0009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103351 1.220306 0.176733 2 6 0 -1.428249 0.000044 -0.412003 3 6 0 -1.103525 -1.220145 0.176920 4 6 0 1.103453 -1.220216 0.176907 5 6 0 1.428249 -0.000041 -0.412003 6 6 0 1.103424 1.220234 0.176746 7 1 0 -1.328899 2.146924 -0.344828 8 1 0 -1.614445 -0.000018 -1.487140 9 1 0 1.614445 -0.000104 -1.487140 10 1 0 1.113718 1.300424 1.260596 11 1 0 1.329032 2.146846 -0.344801 12 1 0 -1.113649 1.300514 1.260582 13 1 0 -1.329049 -2.146839 -0.344514 14 1 0 -1.113845 -1.300186 1.260783 15 1 0 1.113776 -1.300276 1.260769 16 1 0 1.328916 -2.146917 -0.344542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393273 0.000000 3 C 2.440451 1.393246 0.000000 4 C 3.290309 2.871474 2.206978 0.000000 5 C 2.871386 2.856498 2.871474 1.393247 0.000000 6 C 2.206775 2.871386 3.290300 2.440451 1.393273 7 H 1.086977 2.150228 3.414699 4.186428 3.495116 8 H 2.125767 1.091141 2.125757 3.412463 3.227058 9 H 3.412373 3.227058 3.412471 2.125757 1.091141 10 H 2.469124 3.309105 3.527576 2.743741 2.141898 11 H 2.654611 3.495121 4.186425 3.414700 2.150229 12 H 1.086861 2.141900 2.743747 3.527601 3.309113 13 H 3.414719 2.150232 1.086976 2.654727 3.495138 14 H 2.743749 2.141882 1.086864 2.469330 3.309204 15 H 3.527622 3.309213 2.469327 1.086863 2.141884 16 H 4.186388 3.495133 2.654732 1.086976 2.150231 6 7 8 9 10 6 C 0.000000 7 H 2.654616 0.000000 8 H 3.412381 2.448627 0.000000 9 H 2.125767 3.818098 3.228889 0.000000 10 H 1.086861 3.043078 4.084615 3.080934 0.000000 11 H 1.086977 2.657930 3.818117 2.448631 1.827591 12 H 2.469121 1.827590 3.080934 4.084615 2.227367 13 H 4.186385 4.293763 2.448649 3.818144 4.519636 14 H 3.527597 3.808780 3.080928 4.084711 3.424210 15 H 2.743754 4.519711 4.084711 3.080928 2.600700 16 H 3.414717 5.049857 3.818125 2.448645 3.808797 11 12 13 14 15 11 H 0.000000 12 H 3.043061 0.000000 13 H 5.049864 3.808802 0.000000 14 H 4.519688 2.600700 1.827597 0.000000 15 H 3.808784 3.424256 3.043189 2.227621 0.000000 16 H 4.293763 4.519660 2.657966 3.043206 1.827596 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103401 -1.220230 0.176960 2 6 0 1.428249 0.000046 -0.411776 3 6 0 1.103476 1.220221 0.177147 4 6 0 -1.103502 1.220203 0.177134 5 6 0 -1.428249 0.000015 -0.411776 6 6 0 -1.103374 -1.220247 0.176973 7 1 0 1.328986 -2.146838 -0.344602 8 1 0 1.614445 0.000116 -1.486913 9 1 0 -1.614445 0.000070 -1.486913 10 1 0 -1.113665 -1.300438 1.260823 11 1 0 -1.328944 -2.146869 -0.344574 12 1 0 1.113702 -1.300437 1.260809 13 1 0 1.328962 2.146925 -0.344287 14 1 0 1.113792 1.300263 1.261010 15 1 0 -1.113829 1.300262 1.260996 16 1 0 -1.329004 2.146894 -0.344315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4417499 3.5668507 2.2801574 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17264 Alpha occ. eigenvalues -- -10.17262 -0.79547 -0.75757 -0.68436 -0.63891 Alpha occ. eigenvalues -- -0.56254 -0.52546 -0.47612 -0.44913 -0.43516 Alpha occ. eigenvalues -- -0.39887 -0.37903 -0.36754 -0.35434 -0.34035 Alpha occ. eigenvalues -- -0.33399 -0.22867 -0.21274 Alpha virt. eigenvalues -- 0.00175 0.00837 0.09664 0.11583 0.12933 Alpha virt. eigenvalues -- 0.13491 0.14031 0.17731 0.18745 0.19103 Alpha virt. eigenvalues -- 0.19574 0.23225 0.23461 0.26874 0.32841 Alpha virt. eigenvalues -- 0.36264 0.40849 0.48514 0.49951 0.54637 Alpha virt. eigenvalues -- 0.55116 0.55852 0.58264 0.60935 0.62017 Alpha virt. eigenvalues -- 0.64530 0.64815 0.67157 0.70475 0.72798 Alpha virt. eigenvalues -- 0.78195 0.79578 0.83957 0.85405 0.87102 Alpha virt. eigenvalues -- 0.87695 0.88166 0.89969 0.91135 0.92631 Alpha virt. eigenvalues -- 0.94157 0.95463 0.98035 1.01373 1.09290 Alpha virt. eigenvalues -- 1.13658 1.21529 1.21878 1.27800 1.42528 Alpha virt. eigenvalues -- 1.52999 1.53093 1.53242 1.60724 1.64515 Alpha virt. eigenvalues -- 1.73598 1.78199 1.81273 1.86675 1.89348 Alpha virt. eigenvalues -- 1.96338 2.01960 2.05472 2.05801 2.06391 Alpha virt. eigenvalues -- 2.07088 2.13696 2.17975 2.25894 2.25987 Alpha virt. eigenvalues -- 2.30121 2.31350 2.35470 2.50912 2.51905 Alpha virt. eigenvalues -- 2.56661 2.58142 2.76013 2.81134 2.85087 Alpha virt. eigenvalues -- 2.89320 4.11771 4.27095 4.29058 4.38716 Alpha virt. eigenvalues -- 4.42738 4.53573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092537 0.566520 -0.042826 -0.021167 -0.023325 0.107730 2 C 0.566520 4.723944 0.566579 -0.023318 -0.041607 -0.023326 3 C -0.042826 0.566579 5.092517 0.107658 -0.023318 -0.021167 4 C -0.021167 -0.023318 0.107658 5.092519 0.566578 -0.042826 5 C -0.023325 -0.041607 -0.023318 0.566578 4.723944 0.566521 6 C 0.107730 -0.023326 -0.021167 -0.042826 0.566521 5.092535 7 H 0.364832 -0.025884 0.005213 0.000206 0.000374 -0.007176 8 H -0.054239 0.377110 -0.054237 0.000339 -0.001129 0.000339 9 H 0.000339 -0.001129 0.000339 -0.054237 0.377110 -0.054239 10 H -0.013085 -0.001339 0.001181 -0.008936 -0.035407 0.370456 11 H -0.007176 0.000374 0.000206 0.005213 -0.025884 0.364832 12 H 0.370456 -0.035407 -0.008936 0.001181 -0.001339 -0.013085 13 H 0.005213 -0.025883 0.364833 -0.007170 0.000374 0.000206 14 H -0.008938 -0.035408 0.370458 -0.013073 -0.001339 0.001180 15 H 0.001180 -0.001339 -0.013073 0.370458 -0.035408 -0.008938 16 H 0.000206 0.000374 -0.007169 0.364833 -0.025883 0.005213 7 8 9 10 11 12 1 C 0.364832 -0.054239 0.000339 -0.013085 -0.007176 0.370456 2 C -0.025884 0.377110 -0.001129 -0.001339 0.000374 -0.035407 3 C 0.005213 -0.054237 0.000339 0.001181 0.000206 -0.008936 4 C 0.000206 0.000339 -0.054237 -0.008936 0.005213 0.001181 5 C 0.000374 -0.001129 0.377110 -0.035407 -0.025884 -0.001339 6 C -0.007176 0.000339 -0.054239 0.370456 0.364832 -0.013085 7 H 0.567546 -0.007043 0.000054 0.000860 -0.001468 -0.041528 8 H -0.007043 0.617651 -0.000314 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000314 0.617651 0.005751 -0.007043 -0.000051 10 H 0.000860 -0.000051 0.005751 0.575605 -0.041528 -0.003847 11 H -0.001468 0.000054 -0.007043 -0.041528 0.567545 0.000860 12 H -0.041528 0.005751 -0.000051 -0.003847 0.000860 0.575604 13 H -0.000209 -0.007044 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000173 -0.000008 0.004999 15 H -0.000008 -0.000051 0.005751 0.004999 -0.000054 -0.000173 16 H -0.000002 0.000054 -0.007044 -0.000054 -0.000209 -0.000008 13 14 15 16 1 C 0.005213 -0.008938 0.001180 0.000206 2 C -0.025883 -0.035408 -0.001339 0.000374 3 C 0.364833 0.370458 -0.013073 -0.007169 4 C -0.007170 -0.013073 0.370458 0.364833 5 C 0.000374 -0.001339 -0.035408 -0.025883 6 C 0.000206 0.001180 -0.008938 0.005213 7 H -0.000209 -0.000054 -0.000008 -0.000002 8 H -0.007044 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007044 10 H -0.000008 -0.000173 0.004999 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000209 12 H -0.000054 0.004999 -0.000173 -0.000008 13 H 0.567543 -0.041531 0.000859 -0.001468 14 H -0.041531 0.575599 -0.003844 0.000859 15 H 0.000859 -0.003844 0.575599 -0.041531 16 H -0.001468 0.000859 -0.041531 0.567544 Mulliken charges: 1 1 C -0.338258 2 C -0.020261 3 C -0.338258 4 C -0.338258 5 C -0.020261 6 C -0.338257 7 H 0.144286 8 H 0.117057 9 H 0.117057 10 H 0.145576 11 H 0.144286 12 H 0.145577 13 H 0.144284 14 H 0.145572 15 H 0.145573 16 H 0.144284 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048395 2 C 0.096796 3 C -0.048401 4 C -0.048402 5 C 0.096796 6 C -0.048395 Electronic spatial extent (au): = 605.5860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4787 YY= -35.5721 ZZ= -35.6105 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5916 YY= 2.3150 ZZ= 2.2766 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0009 ZZZ= 1.2152 XYY= 0.0000 XXY= -0.0003 XXZ= -2.5218 XZZ= 0.0000 YZZ= -0.0003 YYZ= -1.5468 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1580 YYYY= -319.1815 ZZZZ= -94.8370 XXXY= -0.0005 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0079 ZZZX= 0.0000 ZZZY= -0.0081 XXYY= -119.4648 XXZZ= -79.0152 YYZZ= -70.2675 XXYZ= -0.0021 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 2.251376588752D+02 E-N=-9.924227358925D+02 KE= 2.321690099314D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RB3LYP|6-31G(d)|C6H10|BN711|23-Oct -2013|0||# opt freq rb3lyp/6-31g(d) scrf=check guess=tcheck geom=conne ctivity||Title Card Required||0,1|C,-1.1033511892,1.2203062434,0.17673 33679|C,-1.4282491126,0.0000437184,-0.4120026695|C,-1.1035251476,-1.22 0144589,0.1769199564|C,1.1034526157,-1.2202164343,0.1769071639|C,1.428 2492107,-0.0000408885,-0.4120027843|C,1.1034240035,1.220234407,0.17674 5964|H,-1.3288986235,2.1469243303,-0.3448284445|H,-1.6144445713,-0.000 0183388,-1.4871400833|H,1.614444643,-0.0001037962,-1.4871402016|H,1.11 37180423,1.3004243693,1.2605960191|H,1.3290315634,2.1468463001,-0.3448 005584|H,-1.1136488623,1.3005138913,1.2605819349|H,-1.3290491506,-2.14 68386316,-0.3445137758|H,-1.113845045,-1.3001861798,1.2607831409|H,1.1 137762071,-1.300275729,1.2607688529|H,1.3289164165,-2.1469166725,-0.34 45418824||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5430929|RMSD=1.48 9e-009|RMSF=2.670e-005|Dipole=0.,0.0000301,0.0241013|Quadrupole=-3.413 7589,1.72113,1.692629,0.0001601,0.,-0.0000302|PG=C01 [X(C6H10)]||@ "PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 23 16:46:25 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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=1,140=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\BN711ANTI2QST2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1033511892,1.2203062434,0.1767333679 C,0,-1.4282491126,0.0000437184,-0.4120026695 C,0,-1.1035251476,-1.220144589,0.1769199564 C,0,1.1034526157,-1.2202164343,0.1769071639 C,0,1.4282492107,-0.0000408885,-0.4120027843 C,0,1.1034240035,1.220234407,0.176745964 H,0,-1.3288986235,2.1469243303,-0.3448284445 H,0,-1.6144445713,-0.0000183388,-1.4871400833 H,0,1.614444643,-0.0001037962,-1.4871402016 H,0,1.1137180423,1.3004243693,1.2605960191 H,0,1.3290315634,2.1468463001,-0.3448005584 H,0,-1.1136488623,1.3005138913,1.2605819349 H,0,-1.3290491506,-2.1468386316,-0.3445137758 H,0,-1.113845045,-1.3001861798,1.2607831409 H,0,1.1137762071,-1.300275729,1.2607688529 H,0,1.3289164165,-2.1469166725,-0.3445418824 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2068 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.207 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! R17 R(10,12) 2.2274 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.2276 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4834 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7011 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9345 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9777 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5427 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4325 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2811 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1422 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1435 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4794 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7039 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9349 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9728 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5442 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4331 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4794 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.544 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9732 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.935 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7037 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4331 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2811 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1434 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1423 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4834 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5429 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9773 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9343 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7013 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4326 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 89.4571 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 89.4573 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 89.4558 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 89.456 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.2148 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2599 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.701 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2263 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.046 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.4793 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0008 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9869 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8715 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8699 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1424 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0008 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9886 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0009 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1407 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) 105.7632 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) -0.0004 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -103.4304 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.2136 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -176.6922 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.0468 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 94.2609 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -18.2178 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -167.4787 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0008 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 119.989 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.8692 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.8708 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) -115.1411 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) 0.0008 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -119.9873 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) 0.0009 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 115.1428 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) -105.7604 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) -0.0004 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 103.425 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.2128 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -94.2616 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.0474 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 167.4781 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 176.6918 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 18.2173 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) -0.0004 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 105.7594 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -103.4261 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.2156 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.0454 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -176.7014 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 94.2591 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -167.4799 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -18.2267 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) -0.0004 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -105.7641 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 103.4292 calculate D2E/DX2 analytically ! ! D55 D(6,10,12,1) 0.0009 calculate D2E/DX2 analytically ! ! D56 D(3,14,15,4) 0.0009 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 -1.103351 1.220306 0.176733 2 6 0 -1.428249 0.000044 -0.412003 3 6 0 -1.103525 -1.220145 0.176920 4 6 0 1.103453 -1.220216 0.176907 5 6 0 1.428249 -0.000041 -0.412003 6 6 0 1.103424 1.220234 0.176746 7 1 0 -1.328899 2.146924 -0.344828 8 1 0 -1.614445 -0.000018 -1.487140 9 1 0 1.614445 -0.000104 -1.487140 10 1 0 1.113718 1.300424 1.260596 11 1 0 1.329032 2.146846 -0.344801 12 1 0 -1.113649 1.300514 1.260582 13 1 0 -1.329049 -2.146839 -0.344514 14 1 0 -1.113845 -1.300186 1.260783 15 1 0 1.113776 -1.300276 1.260769 16 1 0 1.328916 -2.146917 -0.344542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393273 0.000000 3 C 2.440451 1.393246 0.000000 4 C 3.290309 2.871474 2.206978 0.000000 5 C 2.871386 2.856498 2.871474 1.393247 0.000000 6 C 2.206775 2.871386 3.290300 2.440451 1.393273 7 H 1.086977 2.150228 3.414699 4.186428 3.495116 8 H 2.125767 1.091141 2.125757 3.412463 3.227058 9 H 3.412373 3.227058 3.412471 2.125757 1.091141 10 H 2.469124 3.309105 3.527576 2.743741 2.141898 11 H 2.654611 3.495121 4.186425 3.414700 2.150229 12 H 1.086861 2.141900 2.743747 3.527601 3.309113 13 H 3.414719 2.150232 1.086976 2.654727 3.495138 14 H 2.743749 2.141882 1.086864 2.469330 3.309204 15 H 3.527622 3.309213 2.469327 1.086863 2.141884 16 H 4.186388 3.495133 2.654732 1.086976 2.150231 6 7 8 9 10 6 C 0.000000 7 H 2.654616 0.000000 8 H 3.412381 2.448627 0.000000 9 H 2.125767 3.818098 3.228889 0.000000 10 H 1.086861 3.043078 4.084615 3.080934 0.000000 11 H 1.086977 2.657930 3.818117 2.448631 1.827591 12 H 2.469121 1.827590 3.080934 4.084615 2.227367 13 H 4.186385 4.293763 2.448649 3.818144 4.519636 14 H 3.527597 3.808780 3.080928 4.084711 3.424210 15 H 2.743754 4.519711 4.084711 3.080928 2.600700 16 H 3.414717 5.049857 3.818125 2.448645 3.808797 11 12 13 14 15 11 H 0.000000 12 H 3.043061 0.000000 13 H 5.049864 3.808802 0.000000 14 H 4.519688 2.600700 1.827597 0.000000 15 H 3.808784 3.424256 3.043189 2.227621 0.000000 16 H 4.293763 4.519660 2.657966 3.043206 1.827596 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103401 -1.220230 0.176960 2 6 0 1.428249 0.000046 -0.411776 3 6 0 1.103476 1.220221 0.177147 4 6 0 -1.103502 1.220203 0.177134 5 6 0 -1.428249 0.000015 -0.411776 6 6 0 -1.103374 -1.220247 0.176973 7 1 0 1.328986 -2.146838 -0.344602 8 1 0 1.614445 0.000116 -1.486913 9 1 0 -1.614445 0.000070 -1.486913 10 1 0 -1.113665 -1.300438 1.260823 11 1 0 -1.328944 -2.146869 -0.344574 12 1 0 1.113702 -1.300437 1.260809 13 1 0 1.328962 2.146925 -0.344287 14 1 0 1.113792 1.300263 1.261010 15 1 0 -1.113829 1.300262 1.260996 16 1 0 -1.329004 2.146894 -0.344315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4417499 3.5668507 2.2801574 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1376588752 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\Optimizing the Chair and Boat Transition Structures\BN711ANTI2QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543092868 A.U. after 1 cycles NFock= 1 Conv=0.48D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.95D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.77D-08 6.29D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.12D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.43D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 69.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17264 Alpha occ. eigenvalues -- -10.17262 -0.79547 -0.75757 -0.68436 -0.63891 Alpha occ. eigenvalues -- -0.56254 -0.52546 -0.47612 -0.44913 -0.43516 Alpha occ. eigenvalues -- -0.39887 -0.37903 -0.36754 -0.35434 -0.34035 Alpha occ. eigenvalues -- -0.33399 -0.22867 -0.21274 Alpha virt. eigenvalues -- 0.00175 0.00837 0.09664 0.11583 0.12933 Alpha virt. eigenvalues -- 0.13491 0.14031 0.17731 0.18745 0.19103 Alpha virt. eigenvalues -- 0.19574 0.23225 0.23461 0.26874 0.32841 Alpha virt. eigenvalues -- 0.36264 0.40849 0.48514 0.49951 0.54637 Alpha virt. eigenvalues -- 0.55116 0.55852 0.58264 0.60935 0.62017 Alpha virt. eigenvalues -- 0.64530 0.64815 0.67157 0.70475 0.72798 Alpha virt. eigenvalues -- 0.78195 0.79578 0.83957 0.85405 0.87102 Alpha virt. eigenvalues -- 0.87695 0.88166 0.89969 0.91135 0.92631 Alpha virt. eigenvalues -- 0.94157 0.95463 0.98035 1.01373 1.09290 Alpha virt. eigenvalues -- 1.13658 1.21529 1.21878 1.27800 1.42528 Alpha virt. eigenvalues -- 1.52999 1.53093 1.53242 1.60724 1.64515 Alpha virt. eigenvalues -- 1.73598 1.78199 1.81273 1.86675 1.89348 Alpha virt. eigenvalues -- 1.96338 2.01960 2.05472 2.05801 2.06391 Alpha virt. eigenvalues -- 2.07088 2.13696 2.17975 2.25894 2.25987 Alpha virt. eigenvalues -- 2.30121 2.31350 2.35470 2.50912 2.51905 Alpha virt. eigenvalues -- 2.56661 2.58142 2.76013 2.81134 2.85087 Alpha virt. eigenvalues -- 2.89320 4.11771 4.27095 4.29058 4.38716 Alpha virt. eigenvalues -- 4.42738 4.53573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092537 0.566520 -0.042826 -0.021167 -0.023325 0.107730 2 C 0.566520 4.723944 0.566579 -0.023318 -0.041607 -0.023326 3 C -0.042826 0.566579 5.092517 0.107658 -0.023318 -0.021167 4 C -0.021167 -0.023318 0.107658 5.092519 0.566578 -0.042826 5 C -0.023325 -0.041607 -0.023318 0.566578 4.723944 0.566521 6 C 0.107730 -0.023326 -0.021167 -0.042826 0.566521 5.092535 7 H 0.364832 -0.025884 0.005213 0.000206 0.000374 -0.007176 8 H -0.054239 0.377110 -0.054237 0.000339 -0.001129 0.000339 9 H 0.000339 -0.001129 0.000339 -0.054237 0.377110 -0.054239 10 H -0.013085 -0.001339 0.001181 -0.008936 -0.035407 0.370456 11 H -0.007176 0.000374 0.000206 0.005213 -0.025884 0.364832 12 H 0.370456 -0.035407 -0.008936 0.001181 -0.001339 -0.013085 13 H 0.005213 -0.025883 0.364833 -0.007170 0.000374 0.000206 14 H -0.008938 -0.035408 0.370458 -0.013073 -0.001339 0.001180 15 H 0.001180 -0.001339 -0.013073 0.370458 -0.035408 -0.008938 16 H 0.000206 0.000374 -0.007169 0.364833 -0.025883 0.005213 7 8 9 10 11 12 1 C 0.364832 -0.054239 0.000339 -0.013085 -0.007176 0.370456 2 C -0.025884 0.377110 -0.001129 -0.001339 0.000374 -0.035407 3 C 0.005213 -0.054237 0.000339 0.001181 0.000206 -0.008936 4 C 0.000206 0.000339 -0.054237 -0.008936 0.005213 0.001181 5 C 0.000374 -0.001129 0.377110 -0.035407 -0.025884 -0.001339 6 C -0.007176 0.000339 -0.054239 0.370456 0.364832 -0.013085 7 H 0.567546 -0.007043 0.000054 0.000860 -0.001468 -0.041528 8 H -0.007043 0.617651 -0.000314 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000314 0.617651 0.005751 -0.007043 -0.000051 10 H 0.000860 -0.000051 0.005751 0.575605 -0.041528 -0.003847 11 H -0.001468 0.000054 -0.007043 -0.041528 0.567545 0.000860 12 H -0.041528 0.005751 -0.000051 -0.003847 0.000860 0.575604 13 H -0.000209 -0.007044 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000173 -0.000008 0.004999 15 H -0.000008 -0.000051 0.005751 0.004999 -0.000054 -0.000173 16 H -0.000002 0.000054 -0.007044 -0.000054 -0.000209 -0.000008 13 14 15 16 1 C 0.005213 -0.008938 0.001180 0.000206 2 C -0.025883 -0.035408 -0.001339 0.000374 3 C 0.364833 0.370458 -0.013073 -0.007169 4 C -0.007170 -0.013073 0.370458 0.364833 5 C 0.000374 -0.001339 -0.035408 -0.025883 6 C 0.000206 0.001180 -0.008938 0.005213 7 H -0.000209 -0.000054 -0.000008 -0.000002 8 H -0.007044 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007044 10 H -0.000008 -0.000173 0.004999 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000209 12 H -0.000054 0.004999 -0.000173 -0.000008 13 H 0.567543 -0.041531 0.000859 -0.001468 14 H -0.041531 0.575599 -0.003844 0.000859 15 H 0.000859 -0.003844 0.575599 -0.041531 16 H -0.001468 0.000859 -0.041531 0.567544 Mulliken charges: 1 1 C -0.338258 2 C -0.020261 3 C -0.338258 4 C -0.338258 5 C -0.020261 6 C -0.338257 7 H 0.144286 8 H 0.117057 9 H 0.117057 10 H 0.145576 11 H 0.144286 12 H 0.145577 13 H 0.144284 14 H 0.145572 15 H 0.145573 16 H 0.144284 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048395 2 C 0.096796 3 C -0.048401 4 C -0.048402 5 C 0.096796 6 C -0.048395 APT charges: 1 1 C 0.081595 2 C -0.122225 3 C 0.081564 4 C 0.081563 5 C -0.122225 6 C 0.081596 7 H -0.008603 8 H 0.004120 9 H 0.004120 10 H -0.013939 11 H -0.008602 12 H -0.013938 13 H -0.008583 14 H -0.013930 15 H -0.013930 16 H -0.008583 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.059054 2 C -0.118105 3 C 0.059051 4 C 0.059050 5 C -0.118105 6 C 0.059056 Electronic spatial extent (au): = 605.5860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4787 YY= -35.5721 ZZ= -35.6105 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5916 YY= 2.3150 ZZ= 2.2766 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0009 ZZZ= 1.2152 XYY= 0.0000 XXY= -0.0003 XXZ= -2.5218 XZZ= 0.0000 YZZ= -0.0003 YYZ= -1.5468 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1580 YYYY= -319.1815 ZZZZ= -94.8370 XXXY= -0.0005 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0079 ZZZX= 0.0000 ZZZY= -0.0081 XXYY= -119.4648 XXZZ= -79.0152 YYZZ= -70.2675 XXYZ= -0.0021 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 2.251376588752D+02 E-N=-9.924227359332D+02 KE= 2.321690099530D+02 Exact polarizability: 72.805 0.000 80.970 0.000 0.003 55.253 Approx polarizability: 124.874 0.000 140.180 0.000 0.009 81.678 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.3827 -7.9575 -0.0002 0.0009 0.0009 16.1392 Low frequencies --- 17.9096 135.9192 261.5394 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5756176 1.2128139 0.5193260 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -530.3827 135.8601 261.5394 Red. masses -- 9.1590 2.2439 6.7696 Frc consts -- 1.5180 0.0244 0.2728 IR Inten -- 0.3357 0.0000 0.2871 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 -0.01 -0.01 0.04 0.16 0.35 -0.01 0.01 2 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.14 0.00 -0.03 3 6 -0.43 0.03 0.01 0.01 0.04 -0.16 0.35 0.01 0.01 4 6 0.43 0.03 0.01 0.01 -0.04 0.16 -0.35 0.01 0.01 5 6 0.00 -0.06 0.00 0.00 0.04 0.00 -0.14 0.00 -0.03 6 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 -0.35 -0.01 0.01 7 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 -0.02 0.00 0.00 -0.19 0.00 0.20 0.00 -0.01 9 1 0.00 -0.02 0.00 0.00 0.19 0.00 -0.20 0.00 -0.01 10 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 -0.14 0.02 0.01 11 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 0.14 0.02 0.01 13 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 0.28 0.02 0.01 14 1 0.15 0.03 0.02 0.11 0.22 -0.17 0.14 -0.02 0.01 15 1 -0.15 0.03 0.02 0.11 -0.22 0.17 -0.14 -0.02 0.01 16 1 0.20 -0.01 0.02 -0.04 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 339.2542 384.8009 401.6660 Red. masses -- 4.4913 2.0931 1.7251 Frc consts -- 0.3046 0.1826 0.1640 IR Inten -- 0.0000 6.2675 2.0293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.05 0.07 0.00 0.09 0.01 -0.09 -0.03 2 6 0.00 0.13 0.00 -0.15 0.00 -0.01 -0.03 0.00 0.12 3 6 0.21 0.16 0.05 0.07 0.00 0.09 0.01 0.09 -0.03 4 6 0.21 -0.16 -0.05 0.07 0.00 -0.09 0.01 -0.09 0.03 5 6 0.00 -0.13 0.00 -0.15 0.00 0.01 -0.03 0.00 -0.12 6 6 -0.21 -0.16 0.05 0.07 0.00 -0.09 0.01 0.09 0.03 7 1 -0.24 0.15 -0.04 0.02 0.00 0.08 -0.02 0.04 -0.28 8 1 0.00 0.17 0.00 -0.53 0.00 -0.07 -0.11 0.00 0.10 9 1 0.00 -0.17 0.00 -0.53 0.00 0.07 -0.11 0.00 -0.10 10 1 -0.21 -0.16 0.05 0.25 -0.05 -0.09 0.08 0.37 0.05 11 1 -0.24 -0.15 0.04 0.02 0.00 -0.08 -0.02 -0.04 0.28 12 1 -0.21 0.16 -0.05 0.25 0.05 0.09 0.08 -0.37 -0.05 13 1 0.24 0.15 0.04 0.02 0.00 0.08 -0.02 -0.04 -0.28 14 1 0.21 0.16 0.05 0.25 -0.05 0.09 0.08 0.37 -0.05 15 1 0.21 -0.16 -0.05 0.25 0.05 -0.09 0.08 -0.37 0.05 16 1 0.24 -0.15 -0.04 0.02 0.00 -0.08 -0.02 0.04 0.28 7 8 9 A A A Frequencies -- 403.8555 437.0643 747.2789 Red. masses -- 2.0914 1.8394 1.4070 Frc consts -- 0.2010 0.2070 0.4629 IR Inten -- 0.1514 0.0649 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 -0.03 0.09 0.02 0.00 0.03 0.01 2 6 0.16 0.00 0.12 0.11 0.00 -0.08 0.13 0.00 0.00 3 6 -0.04 0.04 -0.05 -0.03 -0.09 0.02 0.00 -0.03 0.01 4 6 0.04 0.04 -0.05 0.03 -0.09 0.02 0.00 -0.03 0.01 5 6 -0.16 0.00 0.12 -0.11 0.00 -0.08 -0.13 0.00 0.00 6 6 0.04 -0.04 -0.05 0.03 0.09 0.02 0.00 0.03 0.01 7 1 0.07 0.02 -0.12 0.01 -0.03 0.25 -0.38 0.02 -0.13 8 1 0.49 0.00 0.17 0.30 0.00 -0.05 -0.23 0.00 -0.06 9 1 -0.49 0.00 0.17 -0.30 0.00 -0.05 0.23 0.00 -0.06 10 1 0.17 -0.19 -0.06 0.11 0.32 0.04 -0.22 -0.08 0.01 11 1 -0.07 0.02 -0.12 -0.01 -0.03 0.25 0.38 0.02 -0.13 12 1 -0.17 -0.19 -0.06 -0.11 0.32 0.04 0.22 -0.08 0.01 13 1 0.07 -0.02 -0.12 0.01 0.03 0.25 -0.38 -0.02 -0.13 14 1 -0.17 0.19 -0.06 -0.11 -0.32 0.04 0.22 0.08 0.01 15 1 0.17 0.19 -0.06 0.11 -0.32 0.04 -0.22 0.08 0.01 16 1 -0.07 -0.02 -0.12 -0.01 0.03 0.25 0.38 -0.02 -0.13 10 11 12 A A A Frequencies -- 769.3251 782.9833 831.4741 Red. masses -- 1.4511 1.1065 1.0964 Frc consts -- 0.5060 0.3997 0.4466 IR Inten -- 39.6631 1.6775 23.4787 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 2 6 0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 4 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 5 6 0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 7 1 -0.39 -0.01 -0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02 8 1 -0.35 0.00 -0.08 0.00 0.05 0.00 0.00 -0.07 0.00 9 1 -0.35 0.00 0.08 0.00 0.05 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 -0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 11 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02 12 1 0.14 -0.03 0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02 13 1 -0.39 0.01 -0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02 14 1 0.14 0.03 0.02 0.30 0.19 0.03 0.30 0.05 0.02 15 1 0.14 -0.03 -0.02 -0.30 0.19 0.03 -0.30 0.05 0.02 16 1 -0.39 -0.01 0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02 13 14 15 A A A Frequencies -- 864.8196 960.7528 981.8572 Red. masses -- 1.1886 1.0637 1.2357 Frc consts -- 0.5237 0.5785 0.7019 IR Inten -- 0.0000 0.0000 2.4099 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.06 -0.01 0.01 0.03 -0.04 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.08 0.00 0.01 3 6 0.00 0.02 -0.06 0.01 0.01 -0.03 -0.04 0.02 -0.01 4 6 0.00 -0.02 0.06 0.01 -0.01 0.03 0.04 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 0.00 0.01 6 6 0.00 -0.02 -0.06 -0.01 -0.01 -0.03 0.04 -0.02 -0.01 7 1 -0.30 0.08 -0.17 0.20 0.17 -0.16 0.35 0.02 0.07 8 1 0.00 -0.11 0.00 0.00 -0.22 0.00 -0.27 0.00 -0.06 9 1 0.00 0.11 0.00 0.00 0.22 0.00 0.27 0.00 -0.06 10 1 0.29 0.16 -0.04 -0.22 0.28 -0.01 -0.28 0.02 0.00 11 1 -0.30 -0.08 0.17 0.20 -0.17 0.16 -0.35 0.02 0.07 12 1 0.29 -0.16 0.04 -0.22 -0.28 0.01 0.28 0.02 0.00 13 1 0.30 0.08 0.17 -0.20 0.17 0.16 0.35 -0.02 0.07 14 1 -0.29 -0.16 -0.04 0.22 -0.28 -0.01 0.28 -0.02 0.00 15 1 -0.29 0.16 0.04 0.22 0.28 0.01 -0.28 -0.02 0.00 16 1 0.30 -0.08 -0.17 -0.20 -0.17 -0.16 -0.35 -0.02 0.07 16 17 18 A A A Frequencies -- 989.2880 1013.0126 1020.0476 Red. masses -- 1.0832 1.3888 1.2414 Frc consts -- 0.6246 0.8397 0.7611 IR Inten -- 0.0915 0.2465 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 0.07 -0.04 0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 -0.01 0.00 3 6 0.01 0.02 -0.03 0.07 0.04 0.01 0.07 -0.01 0.00 4 6 -0.01 0.02 -0.03 0.07 -0.04 -0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 0.01 0.00 6 6 0.01 0.02 0.03 0.07 0.04 -0.01 -0.07 0.01 0.00 7 1 0.16 0.17 -0.16 -0.37 -0.15 0.03 0.34 0.07 0.03 8 1 0.00 -0.27 0.00 0.20 0.00 0.01 0.00 -0.01 0.00 9 1 0.00 -0.27 0.00 0.20 0.00 -0.01 0.00 0.01 0.00 10 1 0.24 -0.27 0.01 -0.25 0.01 -0.01 0.36 -0.01 -0.01 11 1 -0.16 0.17 -0.16 -0.37 0.15 -0.03 0.34 -0.07 -0.03 12 1 -0.24 -0.27 0.01 -0.25 -0.01 0.01 0.36 0.01 0.01 13 1 -0.16 0.17 0.16 -0.37 0.15 0.03 -0.33 0.07 -0.03 14 1 0.24 -0.27 -0.01 -0.25 0.01 0.01 -0.36 0.01 -0.01 15 1 -0.24 -0.27 -0.01 -0.25 -0.01 -0.01 -0.36 -0.01 0.01 16 1 0.16 0.17 0.16 -0.37 -0.15 -0.03 -0.33 -0.07 0.03 19 20 21 A A A Frequencies -- 1037.3303 1040.6884 1079.9280 Red. masses -- 1.4360 1.4127 1.3469 Frc consts -- 0.9104 0.9014 0.9255 IR Inten -- 0.1770 42.6431 0.0315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.02 0.01 0.08 0.03 -0.01 -0.08 0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 -0.01 -0.03 0.00 -0.05 3 6 -0.01 -0.09 0.02 0.01 -0.08 0.03 -0.01 0.08 0.01 4 6 0.01 -0.09 0.02 0.01 0.08 -0.03 0.01 0.08 0.01 5 6 0.05 0.00 0.00 -0.06 0.00 0.01 0.03 0.00 -0.05 6 6 0.01 0.09 0.02 0.01 -0.08 -0.03 0.01 -0.08 0.01 7 1 0.11 0.25 -0.21 -0.14 0.18 -0.20 -0.13 -0.16 0.10 8 1 0.34 0.00 0.07 0.45 0.00 0.09 0.43 0.00 0.03 9 1 -0.34 0.00 0.07 0.45 0.00 -0.09 -0.43 0.00 0.03 10 1 -0.24 -0.08 0.00 0.20 0.07 -0.01 -0.31 0.03 0.03 11 1 -0.11 0.25 -0.21 -0.14 -0.18 0.20 0.13 -0.16 0.10 12 1 0.24 -0.08 0.00 0.20 -0.07 0.01 0.31 0.03 0.03 13 1 0.11 -0.25 -0.21 -0.14 -0.18 -0.20 -0.13 0.16 0.10 14 1 0.24 0.08 0.00 0.20 0.07 0.01 0.31 -0.03 0.03 15 1 -0.24 0.08 0.00 0.20 -0.07 -0.01 -0.31 -0.03 0.03 16 1 -0.11 -0.25 -0.21 -0.14 0.18 0.20 0.13 0.16 0.10 22 23 24 A A A Frequencies -- 1081.2484 1284.8264 1286.6708 Red. masses -- 1.3322 1.3795 2.1731 Frc consts -- 0.9176 1.3417 2.1197 IR Inten -- 7.1836 0.8781 0.2288 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 0.05 -0.03 -0.04 0.09 2 6 0.00 0.00 0.01 0.00 0.09 0.00 0.05 0.00 -0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 -0.03 0.04 0.09 4 6 0.04 0.08 0.00 0.01 -0.04 -0.05 -0.03 -0.04 -0.09 5 6 0.00 0.00 -0.01 0.00 0.09 0.00 0.05 0.00 0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 -0.03 0.04 -0.09 7 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 0.12 0.02 0.02 8 1 -0.28 0.00 -0.03 0.00 0.56 0.00 0.06 0.00 -0.18 9 1 -0.28 0.00 0.03 0.00 0.56 0.00 0.06 0.00 0.18 10 1 -0.37 0.09 0.02 0.18 -0.21 0.05 -0.04 0.43 -0.07 11 1 0.06 -0.18 0.16 0.06 -0.07 0.06 0.12 -0.02 -0.02 12 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.05 -0.04 -0.43 0.07 13 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 0.12 -0.02 0.02 14 1 -0.37 0.09 -0.02 0.17 -0.21 -0.04 -0.04 0.43 0.07 15 1 -0.37 -0.09 0.02 -0.17 -0.21 -0.04 -0.04 -0.43 -0.07 16 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 0.12 0.02 -0.02 25 26 27 A A A Frequencies -- 1293.8786 1305.3118 1447.6958 Red. masses -- 2.0197 1.2587 1.3206 Frc consts -- 1.9922 1.2636 1.6307 IR Inten -- 0.5708 0.0000 4.0085 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.09 -0.02 -0.04 0.05 0.01 -0.01 -0.03 2 6 -0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.02 -0.02 -0.09 0.02 -0.04 -0.05 -0.01 -0.01 0.03 4 6 -0.02 -0.02 -0.09 0.02 0.04 0.05 0.01 -0.01 0.03 5 6 0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 -0.02 0.02 -0.09 -0.02 0.04 -0.05 -0.01 -0.01 -0.03 7 1 -0.09 -0.04 0.02 0.01 -0.03 0.05 -0.06 -0.20 0.27 8 1 -0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 -0.16 0.41 -0.06 -0.04 0.19 -0.05 -0.02 -0.20 -0.03 11 1 0.09 -0.04 0.02 0.01 0.03 -0.05 0.06 -0.20 0.27 12 1 0.16 0.41 -0.06 -0.04 -0.19 0.05 0.02 -0.20 -0.03 13 1 -0.09 0.04 0.01 -0.01 -0.03 -0.05 0.06 -0.20 -0.27 14 1 0.16 -0.42 -0.06 0.04 -0.19 -0.05 -0.02 -0.20 0.03 15 1 -0.16 -0.42 -0.06 0.04 0.19 0.05 0.02 -0.20 0.03 16 1 0.09 0.04 0.01 -0.01 0.03 0.05 -0.06 -0.20 -0.27 28 29 30 A A A Frequencies -- 1460.1378 1542.4137 1556.6241 Red. masses -- 1.1879 1.3404 1.2922 Frc consts -- 1.4922 1.8789 1.8449 IR Inten -- 0.0000 0.3409 5.4553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 -0.07 0.04 -0.01 -0.06 0.04 2 6 0.00 0.08 0.00 0.02 0.00 -0.04 0.02 0.00 -0.03 3 6 0.01 0.01 0.02 -0.01 0.07 0.04 -0.01 0.06 0.04 4 6 0.01 -0.01 -0.02 -0.01 -0.07 -0.04 0.01 0.06 0.04 5 6 0.00 -0.08 0.00 0.02 0.00 0.04 -0.02 0.00 -0.03 6 6 -0.01 -0.01 0.02 -0.01 0.07 -0.04 0.01 -0.06 0.04 7 1 -0.03 -0.20 0.31 0.03 0.16 -0.34 0.02 0.16 -0.33 8 1 0.00 -0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 9 1 0.00 0.24 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 10 1 0.05 0.28 0.03 -0.05 -0.31 -0.07 0.07 0.31 0.06 11 1 -0.03 0.20 -0.31 0.03 -0.16 0.34 -0.02 0.16 -0.33 12 1 0.05 -0.28 -0.03 -0.05 0.31 0.07 -0.07 0.31 0.06 13 1 0.03 -0.20 -0.31 0.03 -0.16 -0.34 0.02 -0.16 -0.33 14 1 -0.05 -0.28 0.03 -0.05 -0.31 0.07 -0.07 -0.31 0.06 15 1 -0.05 0.28 -0.03 -0.05 0.31 -0.07 0.07 -0.31 0.06 16 1 0.03 0.20 0.31 0.03 0.16 0.34 -0.02 -0.16 -0.33 31 32 33 A A A Frequencies -- 1575.1581 1639.1970 3134.9207 Red. masses -- 1.8795 3.4705 1.0844 Frc consts -- 2.7475 5.4942 6.2788 IR Inten -- 0.2042 0.0000 8.5759 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.03 0.02 0.14 -0.04 0.00 -0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 -0.01 0.00 0.06 3 6 -0.01 -0.09 -0.03 -0.02 0.14 0.04 0.00 0.01 0.00 4 6 0.01 -0.09 -0.03 -0.02 -0.14 -0.04 0.00 -0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.01 0.00 -0.06 6 6 -0.01 -0.09 0.03 0.02 -0.14 0.04 0.00 0.01 0.00 7 1 -0.05 0.05 -0.26 0.01 0.01 0.20 -0.02 0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.12 0.00 0.67 10 1 0.09 0.33 0.06 0.02 0.29 0.09 0.00 0.00 0.03 11 1 0.05 0.05 -0.26 0.01 -0.01 -0.20 -0.02 -0.10 -0.06 12 1 -0.09 0.33 0.06 0.02 -0.29 -0.09 0.00 0.00 -0.03 13 1 0.05 0.05 0.26 -0.01 0.01 -0.20 -0.02 -0.10 0.06 14 1 0.09 0.33 -0.06 -0.02 -0.29 0.09 0.00 0.00 -0.03 15 1 -0.09 0.33 -0.06 -0.02 0.29 -0.09 0.00 0.00 0.03 16 1 -0.05 0.05 0.26 -0.01 -0.01 0.20 -0.02 0.10 -0.06 34 35 36 A A A Frequencies -- 3138.1281 3147.8021 3151.7722 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2989 6.1780 6.2126 IR Inten -- 33.3632 0.0000 10.7073 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 2 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 4 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 5 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 7 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.25 0.15 8 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 9 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 10 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 11 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15 12 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 0.02 -0.39 13 1 0.02 0.09 -0.05 0.06 0.26 -0.16 -0.06 -0.25 0.15 14 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39 15 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.39 16 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 -0.06 0.25 -0.15 37 38 39 A A A Frequencies -- 3157.2429 3162.8701 3226.2131 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1976 6.2453 6.8472 IR Inten -- 31.5111 5.2952 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 4 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 7 1 -0.07 0.28 0.17 0.06 -0.28 -0.17 0.08 -0.33 -0.19 8 1 0.00 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 -0.10 0.00 0.00 0.00 10 1 0.00 0.02 -0.37 0.01 -0.02 0.36 0.00 -0.03 0.31 11 1 0.07 0.28 0.17 -0.06 -0.28 -0.17 0.08 0.33 0.19 12 1 0.00 0.02 -0.37 -0.01 -0.02 0.36 0.00 0.03 -0.31 13 1 0.07 0.28 -0.17 0.06 0.28 -0.17 -0.08 -0.33 0.19 14 1 0.00 0.02 0.37 -0.01 0.02 0.36 0.00 0.02 0.31 15 1 0.00 0.02 0.37 0.01 0.02 0.36 0.00 -0.02 -0.31 16 1 -0.07 0.28 -0.17 -0.06 0.28 -0.17 -0.08 0.33 -0.19 40 41 42 A A A Frequencies -- 3227.3071 3237.4763 3241.2458 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8460 6.8845 6.8974 IR Inten -- 1.2072 14.6250 48.4039 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.07 -0.33 -0.18 -0.07 0.31 0.17 0.07 -0.30 -0.17 8 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.10 9 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 10 1 0.00 -0.03 0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.07 -0.30 -0.17 12 1 0.00 0.03 -0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 0.07 0.33 -0.18 0.07 0.31 -0.17 0.07 0.30 -0.17 14 1 0.00 -0.03 -0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 0.07 -0.33 0.18 -0.07 0.31 -0.17 -0.07 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 -- 406.31310 505.97610 791.49851 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00007 Z 0.00000 0.00007 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21317 0.17118 0.10943 Rotational constants (GHZ): 4.44175 3.56685 2.28016 1 imaginary frequencies ignored. Zero-point vibrational energy 369532.2 (Joules/Mol) 88.32033 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.47 376.30 488.11 553.64 577.91 (Kelvin) 581.06 628.84 1075.17 1106.89 1126.54 1196.30 1244.28 1382.31 1412.67 1423.36 1457.50 1467.62 1492.49 1497.32 1553.77 1555.67 1848.58 1851.23 1861.60 1878.05 2082.91 2100.81 2219.19 2239.63 2266.30 2358.44 4510.45 4515.06 4528.98 4534.69 4542.56 4550.66 4641.80 4643.37 4658.00 4663.42 Zero-point correction= 0.140747 (Hartree/Particle) Thermal correction to Energy= 0.147082 Thermal correction to Enthalpy= 0.148026 Thermal correction to Gibbs Free Energy= 0.111339 Sum of electronic and zero-point Energies= -234.402345 Sum of electronic and thermal Energies= -234.396011 Sum of electronic and thermal Enthalpies= -234.395067 Sum of electronic and thermal Free Energies= -234.431754 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.295 24.521 77.216 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.590 Vibrational 90.518 18.559 11.497 Vibration 1 0.614 1.918 2.861 Vibration 2 0.669 1.743 1.651 Vibration 3 0.719 1.597 1.216 Vibration 4 0.754 1.503 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.949 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.613688D-51 -51.212053 -117.920109 Total V=0 0.336604D+14 13.527119 31.147342 Vib (Bot) 0.145406D-63 -63.837417 -146.991084 Vib (Bot) 1 0.149830D+01 0.175600 0.404333 Vib (Bot) 2 0.742085D+00 -0.129547 -0.298292 Vib (Bot) 3 0.547591D+00 -0.261544 -0.602227 Vib (Bot) 4 0.468285D+00 -0.329490 -0.758679 Vib (Bot) 5 0.443201D+00 -0.353399 -0.813732 Vib (Bot) 6 0.440088D+00 -0.356460 -0.820780 Vib (Bot) 7 0.396450D+00 -0.401811 -0.925204 Vib (V=0) 0.797544D+01 0.901754 2.076366 Vib (V=0) 1 0.207953D+01 0.317965 0.732141 Vib (V=0) 2 0.139481D+01 0.144516 0.332760 Vib (V=0) 3 0.124152D+01 0.093955 0.216339 Vib (V=0) 4 0.118505D+01 0.073736 0.169783 Vib (V=0) 5 0.116815D+01 0.067499 0.155423 Vib (V=0) 6 0.116609D+01 0.066733 0.153657 Vib (V=0) 7 0.113810D+01 0.056181 0.129361 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144400D+06 5.159567 11.880342 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026501 -0.000050363 -0.000023906 2 6 -0.000027364 -0.000005054 0.000024322 3 6 -0.000044670 0.000055192 -0.000023395 4 6 0.000044708 0.000055238 -0.000023475 5 6 0.000027368 -0.000005278 0.000024322 6 6 0.000026454 -0.000050313 -0.000023825 7 1 0.000030412 0.000021036 0.000014347 8 1 0.000006210 -0.000000575 0.000009355 9 1 -0.000006211 -0.000000472 0.000009355 10 1 -0.000034074 0.000008396 -0.000006393 11 1 -0.000030319 0.000021014 0.000014273 12 1 0.000034083 0.000008214 -0.000006325 13 1 0.000027914 -0.000020112 0.000013222 14 1 0.000043417 -0.000008487 -0.000007623 15 1 -0.000043421 -0.000008304 -0.000007550 16 1 -0.000028006 -0.000020132 0.000013296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055238 RMS 0.000026699 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028834 RMS 0.000011449 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 --- -0.03043 0.00182 0.00541 0.00706 0.00939 Eigenvalues --- 0.01005 0.01246 0.01525 0.02173 0.02422 Eigenvalues --- 0.02453 0.02539 0.02634 0.02653 0.02870 Eigenvalues --- 0.04082 0.04514 0.05136 0.05193 0.05266 Eigenvalues --- 0.05758 0.05828 0.06288 0.06346 0.09649 Eigenvalues --- 0.12040 0.12241 0.16241 0.30651 0.31631 Eigenvalues --- 0.34585 0.34922 0.35771 0.35992 0.35998 Eigenvalues --- 0.36083 0.36111 0.36370 0.37293 0.39960 Eigenvalues --- 0.42959 0.51416 Eigenvalue 1 is -3.04D-02 should be greater than 0.000000 Eigenvector: R2 R7 D16 D53 D44 1 -0.51651 0.51640 0.15723 -0.15723 -0.15723 D34 D6 D50 D40 D24 1 0.15723 -0.11616 0.11616 0.11615 -0.11615 Angle between quadratic step and forces= 47.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037846 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63290 -0.00002 0.00000 -0.00003 -0.00003 2.63288 R2 4.17020 0.00000 0.00000 -0.00033 -0.00033 4.16987 R3 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R4 2.05387 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R5 2.63285 -0.00003 0.00000 -0.00010 -0.00010 2.63275 R6 2.06196 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.17058 0.00001 0.00000 -0.00002 -0.00002 4.17057 R8 2.05409 0.00001 0.00000 0.00001 0.00001 2.05409 R9 2.05387 -0.00001 0.00000 -0.00004 -0.00004 2.05383 R10 2.63285 -0.00003 0.00000 -0.00010 -0.00010 2.63275 R11 2.05387 -0.00001 0.00000 -0.00004 -0.00004 2.05383 R12 2.05409 0.00000 0.00000 0.00001 0.00001 2.05409 R13 2.63290 -0.00002 0.00000 -0.00003 -0.00003 2.63288 R14 2.06196 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05387 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R16 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R17 4.20911 -0.00003 0.00000 -0.00266 -0.00266 4.20646 R18 4.20959 -0.00003 0.00000 -0.00300 -0.00300 4.20659 A1 1.80613 0.00001 0.00000 0.00025 0.00025 1.80638 A2 2.08918 0.00002 0.00000 0.00039 0.00039 2.08957 A3 2.07580 0.00000 0.00000 0.00006 0.00006 2.07586 A4 1.77985 -0.00002 0.00000 -0.00043 -0.00043 1.77942 A5 1.58027 -0.00001 0.00000 -0.00057 -0.00057 1.57970 A6 1.99722 -0.00001 0.00000 -0.00011 -0.00011 1.99711 A7 2.13421 -0.00002 0.00000 -0.00019 -0.00019 2.13401 A8 2.04452 0.00001 0.00000 0.00007 0.00007 2.04459 A9 2.04454 0.00001 0.00000 0.00006 0.00006 2.04460 A10 1.80606 0.00001 0.00000 0.00020 0.00020 1.80626 A11 2.08923 0.00002 0.00000 0.00039 0.00039 2.08961 A12 2.07581 0.00000 0.00000 0.00011 0.00011 2.07592 A13 1.77976 -0.00002 0.00000 -0.00033 -0.00033 1.77943 A14 1.58029 -0.00001 0.00000 -0.00073 -0.00073 1.57957 A15 1.99724 -0.00001 0.00000 -0.00010 -0.00010 1.99714 A16 1.80606 0.00001 0.00000 0.00020 0.00020 1.80626 A17 1.58029 -0.00001 0.00000 -0.00072 -0.00072 1.57957 A18 1.77977 -0.00002 0.00000 -0.00034 -0.00034 1.77943 A19 2.07581 0.00000 0.00000 0.00011 0.00011 2.07592 A20 2.08922 0.00002 0.00000 0.00039 0.00039 2.08961 A21 1.99723 -0.00001 0.00000 -0.00010 -0.00010 1.99714 A22 2.13421 -0.00002 0.00000 -0.00019 -0.00019 2.13401 A23 2.04454 0.00001 0.00000 0.00006 0.00006 2.04460 A24 2.04452 0.00001 0.00000 0.00007 0.00007 2.04459 A25 1.80613 0.00001 0.00000 0.00025 0.00025 1.80638 A26 1.58027 -0.00001 0.00000 -0.00057 -0.00057 1.57970 A27 1.77984 -0.00002 0.00000 -0.00042 -0.00042 1.77942 A28 2.07580 0.00000 0.00000 0.00006 0.00006 2.07586 A29 2.08918 0.00002 0.00000 0.00039 0.00039 2.08957 A30 1.99723 -0.00001 0.00000 -0.00011 -0.00011 1.99711 A31 1.56132 0.00001 0.00000 0.00057 0.00057 1.56189 A32 1.56132 0.00001 0.00000 0.00056 0.00057 1.56189 A33 1.56130 0.00001 0.00000 0.00073 0.00073 1.56203 A34 1.56130 0.00001 0.00000 0.00072 0.00072 1.56203 D1 1.12076 -0.00001 0.00000 -0.00035 -0.00035 1.12041 D2 -1.64515 0.00000 0.00000 -0.00018 -0.00018 -1.64532 D3 3.08401 -0.00001 0.00000 -0.00051 -0.00051 3.08350 D4 0.31811 0.00000 0.00000 -0.00034 -0.00034 0.31777 D5 -0.59421 0.00000 0.00000 0.00015 0.00015 -0.59407 D6 2.92307 0.00001 0.00000 0.00032 0.00032 2.92339 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -2.09417 0.00000 0.00000 0.00005 0.00005 -2.09412 D9 2.17942 0.00001 0.00000 0.00034 0.00034 2.17976 D10 -2.17939 -0.00001 0.00000 -0.00037 -0.00037 -2.17976 D11 2.00961 -0.00001 0.00000 -0.00031 -0.00031 2.00930 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 2.09420 0.00000 0.00000 -0.00007 -0.00007 2.09412 D14 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 -2.00958 0.00001 0.00000 0.00028 0.00028 -2.00930 D16 1.84592 0.00001 0.00000 -0.00002 -0.00002 1.84590 D17 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D18 -1.80520 0.00002 0.00000 0.00076 0.00076 -1.80444 D19 -1.12074 0.00001 0.00000 0.00039 0.00039 -1.12035 D20 -3.08386 0.00001 0.00000 0.00047 0.00047 -3.08339 D21 0.59423 0.00000 0.00000 -0.00032 -0.00032 0.59391 D22 1.64516 0.00000 0.00000 0.00022 0.00022 1.64538 D23 -0.31796 0.00000 0.00000 0.00030 0.00030 -0.31766 D24 -2.92306 -0.00001 0.00000 -0.00049 -0.00049 -2.92355 D25 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D26 2.09420 0.00000 0.00000 -0.00007 -0.00007 2.09413 D27 -2.17938 -0.00001 0.00000 -0.00038 -0.00038 -2.17976 D28 2.17941 0.00001 0.00000 0.00036 0.00036 2.17976 D29 -2.00959 0.00001 0.00000 0.00030 0.00030 -2.00929 D30 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D31 -2.09417 0.00000 0.00000 0.00004 0.00005 -2.09413 D32 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D33 2.00962 -0.00001 0.00000 -0.00032 -0.00032 2.00930 D34 -1.84587 0.00000 0.00000 0.00018 0.00018 -1.84569 D35 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D36 1.80511 -0.00002 0.00000 -0.00071 -0.00071 1.80439 D37 1.12072 -0.00001 0.00000 -0.00038 -0.00038 1.12035 D38 -1.64518 0.00000 0.00000 -0.00020 -0.00020 -1.64538 D39 -0.59424 0.00000 0.00000 0.00033 0.00033 -0.59391 D40 2.92304 0.00001 0.00000 0.00050 0.00050 2.92355 D41 3.08385 -0.00001 0.00000 -0.00046 -0.00046 3.08339 D42 0.31795 0.00000 0.00000 -0.00029 -0.00029 0.31766 D43 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D44 1.84585 0.00000 0.00000 -0.00016 -0.00016 1.84569 D45 -1.80513 0.00002 0.00000 0.00073 0.00073 -1.80440 D46 -1.12077 0.00001 0.00000 0.00036 0.00036 -1.12041 D47 0.59420 0.00000 0.00000 -0.00014 -0.00014 0.59406 D48 -3.08402 0.00001 0.00000 0.00052 0.00052 -3.08350 D49 1.64513 0.00000 0.00000 0.00019 0.00019 1.64532 D50 -2.92308 -0.00001 0.00000 -0.00032 -0.00032 -2.92339 D51 -0.31812 0.00000 0.00000 0.00034 0.00034 -0.31777 D52 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D53 -1.84593 -0.00001 0.00000 0.00003 0.00003 -1.84590 D54 1.80518 -0.00002 0.00000 -0.00074 -0.00074 1.80444 D55 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D56 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001510 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-2.124893D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2068 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.207 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! R17 R(10,12) 2.2274 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2276 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4834 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7011 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9345 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9777 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5427 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4325 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2811 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1422 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1435 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4794 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7039 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9349 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9728 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5442 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4331 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4794 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.544 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9732 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.935 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7037 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4331 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2811 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1434 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1423 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4834 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5429 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9773 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9343 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7013 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4326 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.4571 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.4573 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4558 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.456 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.2148 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2599 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.701 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2263 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.046 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.4793 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0008 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9869 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8715 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8699 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1424 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0008 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9886 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0009 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1407 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.7632 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) -0.0004 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.4304 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.2136 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6922 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.0468 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2609 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2178 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.4787 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0008 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.989 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8692 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.8708 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.1411 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) 0.0008 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.9873 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) 0.0009 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.1428 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.7604 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) -0.0004 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.425 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.2128 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2616 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.0474 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.4781 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.6918 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2173 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) -0.0004 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7594 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.4261 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.2156 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.0454 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.7014 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2591 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.4799 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2267 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) -0.0004 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7641 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.4292 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) 0.0009 -DE/DX = 0.0 ! ! 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FRENCH PROVERB. Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 23 16:47:45 2013.