Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7440. 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 10-Mar-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\6- 31g\boat.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine -------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 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=4/3(-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 -0.37162 -1.16128 -1.07021 C -0.37162 0.18247 -1.39001 C 0.69176 1.00408 -1.0698 C 0.69176 1.00408 1.0698 C -0.37162 0.18247 1.39001 C -0.37162 -1.16128 1.07021 H -1.24128 -1.75648 -1.27693 H -1.32442 0.65044 -1.56827 H -1.32442 0.65044 1.56827 H 0.55731 -1.70021 1.09536 H -1.24128 -1.75648 1.27693 H 0.55731 -1.70021 -1.09536 H 0.63105 2.0561 -1.27699 H 1.68616 0.59848 -1.09619 H 1.68616 0.59848 1.09619 H 0.63105 2.0561 1.27699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 estimate D2E/DX2 ! ! R2 R(1,6) 2.1404 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) 1.3814 estimate D2E/DX2 ! ! R6 R(2,8) 1.0764 estimate D2E/DX2 ! ! R7 R(3,4) 2.1396 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) 1.3814 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) 1.3813 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 ! ! A1 A(2,1,6) 103.387 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.6438 estimate D2E/DX2 ! ! A3 A(2,1,12) 118.8578 estimate D2E/DX2 ! ! A4 A(6,1,7) 101.0981 estimate D2E/DX2 ! ! A5 A(6,1,12) 91.342 estimate D2E/DX2 ! ! A6 A(7,1,12) 114.6892 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.663 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.4703 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.4647 estimate D2E/DX2 ! ! A10 A(2,3,4) 103.403 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.6286 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.8353 estimate D2E/DX2 ! ! A13 A(4,3,13) 101.1234 estimate D2E/DX2 ! ! A14 A(4,3,14) 91.4076 estimate D2E/DX2 ! ! A15 A(13,3,14) 114.673 estimate D2E/DX2 ! ! A16 A(3,4,5) 103.403 estimate D2E/DX2 ! ! A17 A(3,4,15) 91.4076 estimate D2E/DX2 ! ! A18 A(3,4,16) 101.1234 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.8353 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.6286 estimate D2E/DX2 ! ! A21 A(15,4,16) 114.673 estimate D2E/DX2 ! ! A22 A(4,5,6) 121.663 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.4647 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.4703 estimate D2E/DX2 ! ! A25 A(1,6,5) 103.387 estimate D2E/DX2 ! ! A26 A(1,6,10) 91.342 estimate D2E/DX2 ! ! A27 A(1,6,11) 101.0981 estimate D2E/DX2 ! ! A28 A(5,6,10) 118.8578 estimate D2E/DX2 ! ! A29 A(5,6,11) 119.6438 estimate D2E/DX2 ! ! A30 A(10,6,11) 114.6892 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 64.7405 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -93.9065 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 176.0315 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 17.3845 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -34.3873 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 166.9657 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -120.121 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 124.3881 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -124.3881 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 115.4909 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 120.121 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -115.4909 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -64.7486 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -176.0749 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 34.4594 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 93.8995 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -17.4268 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -166.8925 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 120.1193 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -124.3884 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 124.3884 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -115.4924 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -120.1193 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 115.4924 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 64.7486 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -93.8995 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -34.4594 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 166.8925 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 176.0749 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 17.4268 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -64.7405 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 34.3873 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -176.0315 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 93.9065 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -166.9657 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -17.3845 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371616 -1.161277 -1.070205 2 6 0 -0.371616 0.182474 -1.390011 3 6 0 0.691763 1.004081 -1.069797 4 6 0 0.691763 1.004081 1.069797 5 6 0 -0.371616 0.182474 1.390011 6 6 0 -0.371616 -1.161277 1.070205 7 1 0 -1.241283 -1.756485 -1.276926 8 1 0 -1.324422 0.650443 -1.568266 9 1 0 -1.324422 0.650443 1.568266 10 1 0 0.557306 -1.700211 1.095363 11 1 0 -1.241283 -1.756485 1.276926 12 1 0 0.557306 -1.700211 -1.095363 13 1 0 0.631054 2.056104 -1.276986 14 1 0 1.686162 0.598483 -1.096186 15 1 0 1.686162 0.598483 1.096186 16 1 0 0.631054 2.056104 1.276986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381283 0.000000 3 C 2.412375 1.381430 0.000000 4 C 3.224773 2.802939 2.139595 0.000000 5 C 2.803271 2.780021 2.802939 1.381430 0.000000 6 C 2.140411 2.803271 3.224773 2.412375 1.381283 7 H 1.073930 2.128067 3.376431 4.106640 3.410048 8 H 2.106711 1.076387 2.106782 3.339077 3.142966 9 H 3.339416 3.142966 3.339077 2.106782 1.076387 10 H 2.417237 3.253380 3.466871 2.707753 2.119956 11 H 2.572861 3.410048 4.106640 3.376431 2.128067 12 H 1.074234 2.119956 2.707753 3.466871 3.253380 13 H 3.376337 2.128054 1.073949 2.572515 3.410089 14 H 2.707745 2.119870 1.074261 2.417607 3.254026 15 H 3.467630 3.254026 2.417607 1.074261 2.119870 16 H 4.106848 3.410089 2.572515 1.073949 2.128054 6 7 8 9 10 6 C 0.000000 7 H 2.572861 0.000000 8 H 3.339416 2.425921 0.000000 9 H 2.106711 3.727644 3.136532 0.000000 10 H 1.074234 2.977557 4.020123 3.047968 0.000000 11 H 1.073930 2.553852 3.727644 2.425921 1.808606 12 H 2.417237 1.808606 3.047968 4.020123 2.190726 13 H 4.106848 4.247526 2.425822 3.727630 4.443353 14 H 3.467630 3.761446 3.047815 4.020649 3.370637 15 H 2.707745 4.443812 4.020649 3.047815 2.560919 16 H 3.376337 4.956203 3.727630 2.425822 3.761426 11 12 13 14 15 11 H 0.000000 12 H 2.977557 0.000000 13 H 4.956203 3.761426 0.000000 14 H 4.443812 2.560919 1.808481 0.000000 15 H 3.761446 3.370637 2.978231 2.192371 0.000000 16 H 4.247526 4.443353 2.553972 2.978231 1.808481 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371616 1.161277 1.070205 2 6 0 -0.371616 -0.182474 1.390011 3 6 0 0.691763 -1.004081 1.069797 4 6 0 0.691763 -1.004081 -1.069797 5 6 0 -0.371616 -0.182474 -1.390011 6 6 0 -0.371616 1.161277 -1.070205 7 1 0 -1.241283 1.756485 1.276926 8 1 0 -1.324422 -0.650443 1.568266 9 1 0 -1.324422 -0.650443 -1.568266 10 1 0 0.557306 1.700211 -1.095363 11 1 0 -1.241283 1.756485 -1.276926 12 1 0 0.557306 1.700211 1.095363 13 1 0 0.631054 -2.056104 1.276986 14 1 0 1.686162 -0.598483 1.096186 15 1 0 1.686162 -0.598483 -1.096186 16 1 0 0.631054 -2.056104 -1.276986 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361611 3.7579646 2.3802175 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 228.8362155431 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.92D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A") (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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540463537 A.U. after 12 cycles NFock= 12 Conv=0.58D-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 -- -10.17904 -10.17904 -10.17901 -10.17901 -10.16592 Alpha occ. eigenvalues -- -10.16589 -0.80361 -0.75965 -0.69096 -0.63894 Alpha occ. eigenvalues -- -0.56783 -0.52634 -0.48257 -0.45117 -0.43956 Alpha occ. eigenvalues -- -0.39940 -0.38156 -0.37379 -0.35299 -0.34430 Alpha occ. eigenvalues -- -0.33463 -0.23464 -0.20696 Alpha virt. eigenvalues -- 0.00097 0.02221 0.09757 0.11801 0.13200 Alpha virt. eigenvalues -- 0.14512 0.14697 0.17904 0.18957 0.19808 Alpha virt. eigenvalues -- 0.20295 0.23933 0.24205 0.26938 0.33066 Alpha virt. eigenvalues -- 0.36957 0.41462 0.48176 0.50558 0.54232 Alpha virt. eigenvalues -- 0.55703 0.55978 0.57937 0.61253 0.62069 Alpha virt. eigenvalues -- 0.64055 0.65002 0.67856 0.72189 0.74168 Alpha virt. eigenvalues -- 0.78727 0.80551 0.84664 0.86292 0.88312 Alpha virt. eigenvalues -- 0.88545 0.89224 0.90474 0.91757 0.93648 Alpha virt. eigenvalues -- 0.95253 0.96983 0.99362 1.02544 1.13163 Alpha virt. eigenvalues -- 1.15349 1.22179 1.24519 1.29287 1.42466 Alpha virt. eigenvalues -- 1.52165 1.55500 1.56305 1.63351 1.66359 Alpha virt. eigenvalues -- 1.73507 1.77597 1.82380 1.86844 1.91913 Alpha virt. eigenvalues -- 1.97193 2.03289 2.05912 2.07540 2.10071 Alpha virt. eigenvalues -- 2.10236 2.17873 2.19797 2.27052 2.27209 Alpha virt. eigenvalues -- 2.32443 2.33700 2.38873 2.52130 2.53140 Alpha virt. eigenvalues -- 2.59529 2.61017 2.77432 2.82986 2.87291 Alpha virt. eigenvalues -- 2.92562 4.14227 4.27745 4.31853 4.40355 Alpha virt. eigenvalues -- 4.43177 4.54700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096480 0.576090 -0.041921 -0.025126 -0.029034 0.108635 2 C 0.576090 4.717864 0.575697 -0.029071 -0.050040 -0.029034 3 C -0.041921 0.575697 5.096497 0.109117 -0.029071 -0.025126 4 C -0.025126 -0.029071 0.109117 5.096497 0.575697 -0.041921 5 C -0.029034 -0.050040 -0.029071 0.575697 4.717864 0.576090 6 C 0.108635 -0.029034 -0.025126 -0.041921 0.576090 5.096480 7 H 0.366568 -0.025944 0.005724 0.000256 0.000408 -0.008822 8 H -0.056201 0.380611 -0.056226 0.000439 -0.001402 0.000434 9 H 0.000434 -0.001402 0.000439 -0.056226 0.380611 -0.056201 10 H -0.014716 -0.001685 0.001413 -0.009754 -0.035287 0.372711 11 H -0.008822 0.000408 0.000256 0.005724 -0.025944 0.366568 12 H 0.372711 -0.035287 -0.009754 0.001413 -0.001685 -0.014716 13 H 0.005725 -0.025955 0.366562 -0.008863 0.000408 0.000257 14 H -0.009756 -0.035287 0.372694 -0.014712 -0.001680 0.001411 15 H 0.001411 -0.001680 -0.014712 0.372694 -0.035287 -0.009756 16 H 0.000257 0.000408 -0.008863 0.366562 -0.025955 0.005725 7 8 9 10 11 12 1 C 0.366568 -0.056201 0.000434 -0.014716 -0.008822 0.372711 2 C -0.025944 0.380611 -0.001402 -0.001685 0.000408 -0.035287 3 C 0.005724 -0.056226 0.000439 0.001413 0.000256 -0.009754 4 C 0.000256 0.000439 -0.056226 -0.009754 0.005724 0.001413 5 C 0.000408 -0.001402 0.380611 -0.035287 -0.025944 -0.001685 6 C -0.008822 0.000434 -0.056201 0.372711 0.366568 -0.014716 7 H 0.567298 -0.007522 0.000077 0.001114 -0.002163 -0.042051 8 H -0.007522 0.619657 -0.000458 -0.000072 0.000077 0.006186 9 H 0.000077 -0.000458 0.619657 0.006186 -0.007522 -0.000072 10 H 0.001114 -0.000072 0.006186 0.574939 -0.042051 -0.005149 11 H -0.002163 0.000077 -0.007522 -0.042051 0.567298 0.001114 12 H -0.042051 0.006186 -0.000072 -0.005149 0.001114 0.574939 13 H -0.000240 -0.007522 0.000077 -0.000011 -0.000002 -0.000053 14 H -0.000053 0.006187 -0.000072 -0.000227 -0.000011 0.005332 15 H -0.000011 -0.000072 0.006187 0.005332 -0.000053 -0.000227 16 H -0.000002 0.000077 -0.007522 -0.000053 -0.000240 -0.000011 13 14 15 16 1 C 0.005725 -0.009756 0.001411 0.000257 2 C -0.025955 -0.035287 -0.001680 0.000408 3 C 0.366562 0.372694 -0.014712 -0.008863 4 C -0.008863 -0.014712 0.372694 0.366562 5 C 0.000408 -0.001680 -0.035287 -0.025955 6 C 0.000257 0.001411 -0.009756 0.005725 7 H -0.000240 -0.000053 -0.000011 -0.000002 8 H -0.007522 0.006187 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006187 -0.007522 10 H -0.000011 -0.000227 0.005332 -0.000053 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000053 0.005332 -0.000227 -0.000011 13 H 0.567349 -0.042041 0.001116 -0.002163 14 H -0.042041 0.574926 -0.005144 0.001116 15 H 0.001116 -0.005144 0.574926 -0.042041 16 H -0.002163 0.001116 -0.042041 0.567349 Mulliken charges: 1 1 C -0.342734 2 C -0.015693 3 C -0.342727 4 C -0.342727 5 C -0.015693 6 C -0.342734 7 H 0.145363 8 H 0.115809 9 H 0.115809 10 H 0.147310 11 H 0.145363 12 H 0.147310 13 H 0.145356 14 H 0.147316 15 H 0.147316 16 H 0.145356 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050061 2 C 0.100116 3 C -0.050055 4 C -0.050055 5 C 0.100116 6 C -0.050061 Electronic spatial extent (au): = 585.5469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0508 Y= 0.0252 Z= 0.0000 Tot= 0.0567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4876 YY= -35.5271 ZZ= -42.6380 XY= 0.0265 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3966 YY= 2.3571 ZZ= -4.7537 XY= 0.0265 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0077 YYY= -1.5921 ZZZ= 0.0000 XYY= -0.3952 XXY= 1.4104 XXZ= 0.0000 XZZ= -1.9507 YZZ= -0.9668 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.2047 YYYY= -270.5607 ZZZZ= -413.4009 XXXY= 43.9513 XXXZ= 0.0000 YYYX= 42.3537 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.6815 XXZZ= -83.3663 YYZZ= -108.0127 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.9422 N-N= 2.288362155431D+02 E-N=-1.000093105163D+03 KE= 2.325262072584D+02 Symmetry A' KE= 1.161686473042D+02 Symmetry A" KE= 1.163575599542D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001994043 -0.001488371 0.002388707 2 6 0.001918484 -0.000989088 -0.009597175 3 6 0.000027244 0.002505344 0.002515898 4 6 0.000027244 0.002505344 -0.002515898 5 6 0.001918484 -0.000989088 0.009597175 6 6 -0.001994043 -0.001488371 -0.002388707 7 1 -0.007049378 -0.005745069 -0.002838397 8 1 -0.009174752 0.004499061 -0.000975909 9 1 -0.009174752 0.004499061 0.000975909 10 1 0.007564511 -0.004861884 0.000750828 11 1 -0.007049378 -0.005745069 0.002838397 12 1 0.007564511 -0.004861884 -0.000750828 13 1 0.000233138 0.009086729 -0.002822827 14 1 0.008474796 -0.003006721 -0.000716261 15 1 0.008474796 -0.003006721 0.000716261 16 1 0.000233138 0.009086729 0.002822827 ------------------------------------------------------------------- Cartesian Forces: Max 0.009597175 RMS 0.004876755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013057694 RMS 0.004363967 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00676 0.01524 0.02414 0.02456 0.03767 Eigenvalues --- 0.04414 0.04587 0.05552 0.05664 0.06236 Eigenvalues --- 0.06401 0.06681 0.06693 0.06905 0.07409 Eigenvalues --- 0.07982 0.08083 0.08282 0.08319 0.08323 Eigenvalues --- 0.08820 0.10021 0.11745 0.14990 0.15008 Eigenvalues --- 0.15964 0.19308 0.22146 0.36434 0.36434 Eigenvalues --- 0.36697 0.36697 0.36700 0.36700 0.36735 Eigenvalues --- 0.36735 0.36738 0.36738 0.43696 0.46403 Eigenvalues --- 0.48344 0.48855 RFO step: Lambda=-5.35614070D-03 EMin= 6.75997273D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03013829 RMS(Int)= 0.00012281 Iteration 2 RMS(Cart)= 0.00009673 RMS(Int)= 0.00004843 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004843 ClnCor: largest displacement from symmetrization is 1.12D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61025 0.01299 0.00000 0.02628 0.02628 2.63653 R2 4.04479 0.00647 0.00000 0.08942 0.08942 4.13421 R3 2.02943 0.00944 0.00000 0.02532 0.02532 2.05476 R4 2.03001 0.00900 0.00000 0.02417 0.02417 2.05418 R5 2.61052 0.01306 0.00000 0.02645 0.02645 2.63698 R6 2.03408 0.01024 0.00000 0.02770 0.02770 2.06177 R7 4.04325 0.00632 0.00000 0.08761 0.08761 4.13086 R8 2.02947 0.00943 0.00000 0.02531 0.02531 2.05478 R9 2.03006 0.00900 0.00000 0.02416 0.02416 2.05422 R10 2.61052 0.01306 0.00000 0.02645 0.02645 2.63698 R11 2.03006 0.00900 0.00000 0.02416 0.02416 2.05422 R12 2.02947 0.00943 0.00000 0.02531 0.02531 2.05478 R13 2.61025 0.01299 0.00000 0.02628 0.02628 2.63653 R14 2.03408 0.01024 0.00000 0.02770 0.02770 2.06177 R15 2.03001 0.00900 0.00000 0.02417 0.02417 2.05418 R16 2.02943 0.00944 0.00000 0.02532 0.02532 2.05476 A1 1.80444 0.00054 0.00000 0.01076 0.01067 1.81511 A2 2.08818 -0.00010 0.00000 0.00063 0.00050 2.08868 A3 2.07446 -0.00010 0.00000 -0.00373 -0.00376 2.07070 A4 1.76450 0.00087 0.00000 0.00943 0.00942 1.77391 A5 1.59422 -0.00043 0.00000 -0.00174 -0.00169 1.59252 A6 2.00170 -0.00033 0.00000 -0.00693 -0.00696 1.99474 A7 2.12342 0.00041 0.00000 0.00301 0.00290 2.12632 A8 2.05024 -0.00037 0.00000 -0.00551 -0.00558 2.04466 A9 2.05015 -0.00036 0.00000 -0.00543 -0.00551 2.04464 A10 1.80472 0.00057 0.00000 0.01110 0.01100 1.81573 A11 2.08791 -0.00011 0.00000 0.00056 0.00043 2.08834 A12 2.07407 -0.00009 0.00000 -0.00357 -0.00359 2.07047 A13 1.76494 0.00084 0.00000 0.00915 0.00914 1.77408 A14 1.59536 -0.00046 0.00000 -0.00210 -0.00206 1.59330 A15 2.00142 -0.00033 0.00000 -0.00691 -0.00694 1.99448 A16 1.80472 0.00057 0.00000 0.01110 0.01100 1.81573 A17 1.59536 -0.00046 0.00000 -0.00210 -0.00206 1.59330 A18 1.76494 0.00084 0.00000 0.00915 0.00914 1.77408 A19 2.07407 -0.00009 0.00000 -0.00357 -0.00359 2.07047 A20 2.08791 -0.00011 0.00000 0.00056 0.00043 2.08834 A21 2.00142 -0.00033 0.00000 -0.00691 -0.00694 1.99448 A22 2.12342 0.00041 0.00000 0.00301 0.00290 2.12632 A23 2.05015 -0.00036 0.00000 -0.00543 -0.00551 2.04464 A24 2.05024 -0.00037 0.00000 -0.00551 -0.00558 2.04466 A25 1.80444 0.00054 0.00000 0.01076 0.01067 1.81511 A26 1.59422 -0.00043 0.00000 -0.00174 -0.00169 1.59252 A27 1.76450 0.00087 0.00000 0.00943 0.00942 1.77391 A28 2.07446 -0.00010 0.00000 -0.00373 -0.00376 2.07070 A29 2.08818 -0.00010 0.00000 0.00063 0.00050 2.08868 A30 2.00170 -0.00033 0.00000 -0.00693 -0.00696 1.99474 D1 1.12993 -0.00139 0.00000 -0.02463 -0.02466 1.10528 D2 -1.63898 -0.00035 0.00000 0.00050 0.00047 -1.63850 D3 3.07233 0.00003 0.00000 -0.00502 -0.00504 3.06728 D4 0.30342 0.00107 0.00000 0.02011 0.02009 0.32350 D5 -0.60017 -0.00117 0.00000 -0.02776 -0.02773 -0.62790 D6 2.91410 -0.00013 0.00000 -0.00263 -0.00260 2.91150 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09651 0.00014 0.00000 0.00261 0.00264 -2.09387 D9 2.17098 0.00048 0.00000 0.00899 0.00905 2.18004 D10 -2.17098 -0.00048 0.00000 -0.00899 -0.00905 -2.18004 D11 2.01570 -0.00033 0.00000 -0.00638 -0.00642 2.00928 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09651 -0.00014 0.00000 -0.00261 -0.00264 2.09387 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01570 0.00033 0.00000 0.00638 0.00642 -2.00928 D16 -1.13008 0.00138 0.00000 0.02446 0.02449 -1.10558 D17 -3.07309 -0.00002 0.00000 0.00499 0.00502 -3.06807 D18 0.60143 0.00115 0.00000 0.02740 0.02738 0.62881 D19 1.63886 0.00034 0.00000 -0.00068 -0.00065 1.63820 D20 -0.30416 -0.00106 0.00000 -0.02015 -0.02013 -0.32428 D21 -2.91282 0.00010 0.00000 0.00226 0.00224 -2.91059 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09648 -0.00013 0.00000 -0.00247 -0.00250 2.09397 D24 -2.17099 -0.00047 0.00000 -0.00894 -0.00901 -2.17999 D25 2.17099 0.00047 0.00000 0.00894 0.00901 2.17999 D26 -2.01572 0.00034 0.00000 0.00647 0.00650 -2.00922 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09648 0.00013 0.00000 0.00247 0.00250 -2.09397 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01572 -0.00034 0.00000 -0.00647 -0.00650 2.00922 D31 1.13008 -0.00138 0.00000 -0.02446 -0.02449 1.10558 D32 -1.63886 -0.00034 0.00000 0.00068 0.00065 -1.63820 D33 -0.60143 -0.00115 0.00000 -0.02740 -0.02738 -0.62881 D34 2.91282 -0.00010 0.00000 -0.00226 -0.00224 2.91059 D35 3.07309 0.00002 0.00000 -0.00499 -0.00502 3.06807 D36 0.30416 0.00106 0.00000 0.02015 0.02013 0.32428 D37 -1.12993 0.00139 0.00000 0.02463 0.02466 -1.10528 D38 0.60017 0.00117 0.00000 0.02776 0.02773 0.62790 D39 -3.07233 -0.00003 0.00000 0.00502 0.00504 -3.06728 D40 1.63898 0.00035 0.00000 -0.00050 -0.00047 1.63850 D41 -2.91410 0.00013 0.00000 0.00263 0.00260 -2.91150 D42 -0.30342 -0.00107 0.00000 -0.02011 -0.02009 -0.32350 Item Value Threshold Converged? Maximum Force 0.013058 0.000450 NO RMS Force 0.004364 0.000300 NO Maximum Displacement 0.089290 0.001800 NO RMS Displacement 0.030141 0.001200 NO Predicted change in Energy=-2.769504D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378804 -1.172442 -1.093866 2 6 0 -0.369184 0.181282 -1.431354 3 6 0 0.696211 1.016539 -1.092978 4 6 0 0.696211 1.016539 1.092978 5 6 0 -0.369184 0.181282 1.431354 6 6 0 -0.378804 -1.172442 1.093866 7 1 0 -1.256483 -1.775647 -1.313203 8 1 0 -1.334437 0.655355 -1.615516 9 1 0 -1.334437 0.655355 1.615516 10 1 0 0.558767 -1.722007 1.117483 11 1 0 -1.256483 -1.775647 1.313203 12 1 0 0.558767 -1.722007 -1.117483 13 1 0 0.636919 2.079840 -1.312495 14 1 0 1.704359 0.610692 -1.117440 15 1 0 1.704359 0.610692 1.117440 16 1 0 0.636919 2.079840 1.312495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395192 0.000000 3 C 2.438708 1.395428 0.000000 4 C 3.275605 2.864433 2.185957 0.000000 5 C 2.865205 2.862708 2.864433 1.395428 0.000000 6 C 2.187732 2.865205 3.275605 2.438708 1.395192 7 H 1.087330 2.151937 3.414355 4.171214 3.485608 8 H 2.127486 1.091043 2.127681 3.404398 3.231080 9 H 3.405118 3.231080 3.404398 2.127681 1.091043 10 H 2.463966 3.313634 3.522026 2.742103 2.140588 11 H 2.632140 3.485608 4.171214 3.414355 2.151937 12 H 1.087023 2.140588 2.742103 3.522026 3.313634 13 H 3.414211 2.151952 1.087342 2.630671 3.485036 14 H 2.742205 2.140681 1.087048 2.463133 3.313657 15 H 3.522642 3.313657 2.463133 1.087048 2.140681 16 H 4.171284 3.485036 2.630671 1.087342 2.151952 6 7 8 9 10 6 C 0.000000 7 H 2.632140 0.000000 8 H 3.405118 2.450968 0.000000 9 H 2.127486 3.807000 3.231032 0.000000 10 H 1.087023 3.034180 4.087219 3.079628 0.000000 11 H 1.087330 2.626406 3.807000 2.450968 1.826559 12 H 2.463966 1.826559 3.079628 4.087219 2.234966 13 H 4.171284 4.295318 2.450964 3.806396 4.512754 14 H 3.522642 3.807824 3.079667 4.087214 3.427644 15 H 2.742205 4.513228 4.087214 3.079667 2.598819 16 H 3.414211 5.034287 3.806396 2.450964 3.807648 11 12 13 14 15 11 H 0.000000 12 H 3.034180 0.000000 13 H 5.034287 3.807648 0.000000 14 H 4.513228 2.598819 1.826437 0.000000 15 H 3.807824 3.427644 3.033547 2.234880 0.000000 16 H 4.295318 4.512754 2.624990 3.033547 1.826437 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370396 1.175126 1.093866 2 6 0 -0.370396 -0.178632 1.431354 3 6 0 0.689036 -1.021439 1.092978 4 6 0 0.689036 -1.021439 -1.092978 5 6 0 -0.370396 -0.178632 -1.431354 6 6 0 -0.370396 1.175126 -1.093866 7 1 0 -1.243767 1.784553 1.313203 8 1 0 -1.338993 -0.645834 1.615516 9 1 0 -1.338993 -0.645834 -1.615516 10 1 0 0.571057 1.718014 -1.117483 11 1 0 -1.243767 1.784553 -1.313203 12 1 0 0.571057 1.718014 1.117483 13 1 0 0.622191 -2.084293 1.312495 14 1 0 1.700043 -0.622766 1.117440 15 1 0 1.700043 -0.622766 -1.117440 16 1 0 0.622191 -2.084293 -1.312495 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4462259 3.5919620 2.2912482 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.4066979052 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.14D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\6-31g\boat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 0.003550 Ang= 0.41 deg. Initial guess 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") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542999946 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100300 0.000545925 -0.001062289 2 6 0.000261616 -0.000210777 0.001851587 3 6 -0.000423794 -0.000204340 -0.000858325 4 6 -0.000423794 -0.000204340 0.000858325 5 6 0.000261616 -0.000210777 -0.001851587 6 6 -0.000100300 0.000545925 0.001062289 7 1 0.000188047 0.000109203 -0.000390443 8 1 -0.000090641 0.000048082 0.000124840 9 1 -0.000090641 0.000048082 -0.000124840 10 1 0.000021172 -0.000134266 -0.000619722 11 1 0.000188047 0.000109203 0.000390443 12 1 0.000021172 -0.000134266 0.000619722 13 1 0.000033531 -0.000217143 -0.000394960 14 1 0.000110368 0.000063316 0.000598163 15 1 0.000110368 0.000063316 -0.000598163 16 1 0.000033531 -0.000217143 0.000394960 ------------------------------------------------------------------- Cartesian Forces: Max 0.001851587 RMS 0.000545531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000748819 RMS 0.000289315 Search for a local minimum. Step number 2 out of a maximum of 98 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=-2.77D-03 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 5.0454D-01 5.5171D-01 Trust test= 9.16D-01 RLast= 1.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01509 0.02420 0.02472 0.03890 Eigenvalues --- 0.04417 0.04518 0.05493 0.05591 0.06257 Eigenvalues --- 0.06426 0.06696 0.06936 0.06960 0.07370 Eigenvalues --- 0.07968 0.08078 0.08329 0.08350 0.08370 Eigenvalues --- 0.08868 0.10116 0.11731 0.14877 0.14902 Eigenvalues --- 0.16104 0.19387 0.22132 0.36008 0.36434 Eigenvalues --- 0.36559 0.36697 0.36698 0.36700 0.36735 Eigenvalues --- 0.36737 0.36738 0.36777 0.43922 0.46552 Eigenvalues --- 0.48309 0.49698 RFO step: Lambda=-6.31647703D-05 EMin= 6.65001842D-03 Quartic linear search produced a step of -0.03422. Iteration 1 RMS(Cart)= 0.00339608 RMS(Int)= 0.00000971 Iteration 2 RMS(Cart)= 0.00001285 RMS(Int)= 0.00000469 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000469 ClnCor: largest displacement from symmetrization is 9.29D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63653 -0.00075 -0.00090 -0.00024 -0.00114 2.63539 R2 4.13421 -0.00017 -0.00306 0.00141 -0.00165 4.13257 R3 2.05476 -0.00013 -0.00087 0.00084 -0.00002 2.05473 R4 2.05418 0.00007 -0.00083 0.00133 0.00051 2.05468 R5 2.63698 -0.00066 -0.00091 -0.00006 -0.00096 2.63601 R6 2.06177 0.00008 -0.00095 0.00152 0.00057 2.06234 R7 4.13086 -0.00031 -0.00300 -0.00036 -0.00336 4.12750 R8 2.05478 -0.00013 -0.00087 0.00084 -0.00002 2.05476 R9 2.05422 0.00006 -0.00083 0.00131 0.00048 2.05471 R10 2.63698 -0.00066 -0.00091 -0.00006 -0.00096 2.63601 R11 2.05422 0.00006 -0.00083 0.00131 0.00048 2.05471 R12 2.05478 -0.00013 -0.00087 0.00084 -0.00002 2.05476 R13 2.63653 -0.00075 -0.00090 -0.00024 -0.00114 2.63539 R14 2.06177 0.00008 -0.00095 0.00152 0.00057 2.06234 R15 2.05418 0.00007 -0.00083 0.00133 0.00051 2.05468 R16 2.05476 -0.00013 -0.00087 0.00084 -0.00002 2.05473 A1 1.81511 -0.00024 -0.00037 -0.00302 -0.00338 1.81174 A2 2.08868 -0.00015 -0.00002 -0.00026 -0.00028 2.08840 A3 2.07070 0.00027 0.00013 0.00213 0.00225 2.07295 A4 1.77391 0.00041 -0.00032 0.00426 0.00393 1.77785 A5 1.59252 -0.00035 0.00006 -0.00435 -0.00429 1.58823 A6 1.99474 -0.00002 0.00024 -0.00021 0.00003 1.99478 A7 2.12632 0.00070 -0.00010 0.00259 0.00249 2.12881 A8 2.04466 -0.00028 0.00019 -0.00027 -0.00009 2.04457 A9 2.04464 -0.00029 0.00019 -0.00030 -0.00012 2.04452 A10 1.81573 -0.00022 -0.00038 -0.00269 -0.00306 1.81267 A11 2.08834 -0.00015 -0.00001 -0.00034 -0.00035 2.08799 A12 2.07047 0.00026 0.00012 0.00204 0.00215 2.07263 A13 1.77408 0.00040 -0.00031 0.00418 0.00387 1.77795 A14 1.59330 -0.00034 0.00007 -0.00421 -0.00413 1.58917 A15 1.99448 -0.00002 0.00024 -0.00025 -0.00001 1.99447 A16 1.81573 -0.00022 -0.00038 -0.00269 -0.00306 1.81267 A17 1.59330 -0.00034 0.00007 -0.00421 -0.00413 1.58917 A18 1.77408 0.00040 -0.00031 0.00418 0.00387 1.77795 A19 2.07047 0.00026 0.00012 0.00204 0.00215 2.07263 A20 2.08834 -0.00015 -0.00001 -0.00034 -0.00035 2.08799 A21 1.99448 -0.00002 0.00024 -0.00025 -0.00001 1.99447 A22 2.12632 0.00070 -0.00010 0.00259 0.00249 2.12881 A23 2.04464 -0.00029 0.00019 -0.00030 -0.00012 2.04452 A24 2.04466 -0.00028 0.00019 -0.00027 -0.00009 2.04457 A25 1.81511 -0.00024 -0.00037 -0.00302 -0.00338 1.81174 A26 1.59252 -0.00035 0.00006 -0.00435 -0.00429 1.58823 A27 1.77391 0.00041 -0.00032 0.00426 0.00393 1.77785 A28 2.07070 0.00027 0.00013 0.00213 0.00225 2.07295 A29 2.08868 -0.00015 -0.00002 -0.00026 -0.00028 2.08840 A30 1.99474 -0.00002 0.00024 -0.00021 0.00003 1.99478 D1 1.10528 0.00007 0.00084 0.00449 0.00533 1.11061 D2 -1.63850 -0.00022 -0.00002 -0.00109 -0.00111 -1.63961 D3 3.06728 0.00034 0.00017 0.00753 0.00770 3.07499 D4 0.32350 0.00005 -0.00069 0.00195 0.00127 0.32477 D5 -0.62790 0.00053 0.00095 0.01073 0.01168 -0.61622 D6 2.91150 0.00025 0.00009 0.00515 0.00524 2.91675 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09387 -0.00014 -0.00009 -0.00041 -0.00051 -2.09438 D9 2.18004 -0.00008 -0.00031 0.00033 0.00001 2.18005 D10 -2.18004 0.00008 0.00031 -0.00033 -0.00001 -2.18005 D11 2.00928 -0.00006 0.00022 -0.00074 -0.00052 2.00876 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09387 0.00014 0.00009 0.00041 0.00051 2.09438 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00928 0.00006 -0.00022 0.00074 0.00052 -2.00876 D16 -1.10558 -0.00008 -0.00084 -0.00465 -0.00549 -1.11107 D17 -3.06807 -0.00035 -0.00017 -0.00780 -0.00797 -3.07604 D18 0.62881 -0.00052 -0.00094 -0.01055 -0.01149 0.61732 D19 1.63820 0.00021 0.00002 0.00093 0.00096 1.63916 D20 -0.32428 -0.00006 0.00069 -0.00222 -0.00153 -0.32581 D21 -2.91059 -0.00023 -0.00008 -0.00497 -0.00505 -2.91564 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09397 0.00013 0.00009 0.00040 0.00050 2.09447 D24 -2.17999 0.00008 0.00031 -0.00035 -0.00003 -2.18003 D25 2.17999 -0.00008 -0.00031 0.00035 0.00003 2.18003 D26 -2.00922 0.00005 -0.00022 0.00075 0.00054 -2.00868 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09397 -0.00013 -0.00009 -0.00040 -0.00050 -2.09447 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00922 -0.00005 0.00022 -0.00075 -0.00054 2.00868 D31 1.10558 0.00008 0.00084 0.00465 0.00549 1.11107 D32 -1.63820 -0.00021 -0.00002 -0.00093 -0.00096 -1.63916 D33 -0.62881 0.00052 0.00094 0.01055 0.01149 -0.61732 D34 2.91059 0.00023 0.00008 0.00497 0.00505 2.91564 D35 3.06807 0.00035 0.00017 0.00780 0.00797 3.07604 D36 0.32428 0.00006 -0.00069 0.00222 0.00153 0.32581 D37 -1.10528 -0.00007 -0.00084 -0.00449 -0.00533 -1.11061 D38 0.62790 -0.00053 -0.00095 -0.01073 -0.01168 0.61622 D39 -3.06728 -0.00034 -0.00017 -0.00753 -0.00770 -3.07499 D40 1.63850 0.00022 0.00002 0.00109 0.00111 1.63961 D41 -2.91150 -0.00025 -0.00009 -0.00515 -0.00524 -2.91675 D42 -0.32350 -0.00005 0.00069 -0.00195 -0.00127 -0.32477 Item Value Threshold Converged? Maximum Force 0.000749 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.010686 0.001800 NO RMS Displacement 0.003399 0.001200 NO Predicted change in Energy=-3.418625D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379023 -1.172740 -1.093430 2 6 0 -0.369699 0.181532 -1.426201 3 6 0 0.696296 1.016889 -1.092090 4 6 0 0.696296 1.016889 1.092090 5 6 0 -0.369699 0.181532 1.426201 6 6 0 -0.379023 -1.172740 1.093430 7 1 0 -1.255833 -1.775648 -1.316953 8 1 0 -1.335293 0.655801 -1.609862 9 1 0 -1.335293 0.655801 1.609862 10 1 0 0.558701 -1.722757 1.112385 11 1 0 -1.255833 -1.775648 1.316953 12 1 0 0.558701 -1.722757 -1.112385 13 1 0 0.637319 2.079336 -1.315726 14 1 0 1.704882 0.611200 -1.112064 15 1 0 1.704882 0.611200 1.112064 16 1 0 0.637319 2.079336 1.315726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394588 0.000000 3 C 2.439423 1.394919 0.000000 4 C 3.275253 2.859363 2.184180 0.000000 5 C 2.860539 2.852402 2.859363 1.394919 0.000000 6 C 2.186861 2.860539 3.275253 2.439423 1.394588 7 H 1.087317 2.151214 3.414621 4.172836 3.484348 8 H 2.127138 1.091345 2.127399 3.399747 3.221021 9 H 3.400853 3.221021 3.399747 2.127399 1.091345 10 H 2.459159 3.306457 3.519134 2.743174 2.141664 11 H 2.634814 3.484348 4.172836 3.414621 2.151214 12 H 1.087292 2.141664 2.743174 3.519134 3.306457 13 H 3.414435 2.151268 1.087330 2.632461 3.483377 14 H 2.743255 2.141771 1.087303 2.457666 3.306250 15 H 3.519844 3.306250 2.457666 1.087303 2.141771 16 H 4.172887 3.483377 2.632461 1.087330 2.151268 6 7 8 9 10 6 C 0.000000 7 H 2.634814 0.000000 8 H 3.400853 2.450317 0.000000 9 H 2.127138 3.805851 3.219723 0.000000 10 H 1.087292 3.032658 4.081100 3.080947 0.000000 11 H 1.087317 2.633907 3.805851 2.450317 1.826795 12 H 2.459159 1.826795 3.080947 4.081100 2.224770 13 H 4.172887 4.294756 2.450340 3.804828 4.511964 14 H 3.519844 3.808524 3.080983 4.080874 3.421880 15 H 2.743255 4.512539 4.080874 3.080983 2.600209 16 H 3.414435 5.037453 3.804828 2.450340 3.808339 11 12 13 14 15 11 H 0.000000 12 H 3.032658 0.000000 13 H 5.037453 3.808339 0.000000 14 H 4.512539 2.600209 1.826634 0.000000 15 H 3.808524 3.421880 3.031382 2.224128 0.000000 16 H 4.294756 4.511964 2.631452 3.031382 1.826634 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370732 1.175408 1.093430 2 6 0 -0.370732 -0.178896 1.426201 3 6 0 0.689487 -1.021572 1.092090 4 6 0 0.689487 -1.021572 -1.092090 5 6 0 -0.370732 -0.178896 -1.426201 6 6 0 -0.370732 1.175408 -1.093430 7 1 0 -1.243371 1.784338 1.316953 8 1 0 -1.339568 -0.646506 1.609862 9 1 0 -1.339568 -0.646506 -1.609862 10 1 0 0.570756 1.718956 -1.112385 11 1 0 -1.243371 1.784338 -1.316953 12 1 0 0.570756 1.718956 1.112385 13 1 0 0.623198 -2.083588 1.315726 14 1 0 1.700842 -0.622836 1.112064 15 1 0 1.700842 -0.622836 -1.112064 16 1 0 0.623198 -2.083588 -1.315726 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4438452 3.6035661 2.2956761 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.5310485072 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.12D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\6-31g\boat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000110 Ang= -0.01 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543043227 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003138 0.000362237 -0.000926968 2 6 0.000255714 -0.000250939 0.000429676 3 6 -0.000193359 -0.000143442 -0.000617958 4 6 -0.000193359 -0.000143442 0.000617958 5 6 0.000255714 -0.000250939 -0.000429676 6 6 0.000003138 0.000362237 0.000926968 7 1 0.000139871 0.000105332 -0.000177751 8 1 0.000117472 -0.000054720 0.000085163 9 1 0.000117472 -0.000054720 -0.000085163 10 1 -0.000161590 0.000091749 -0.000218517 11 1 0.000139871 0.000105332 0.000177751 12 1 -0.000161590 0.000091749 0.000218517 13 1 0.000009505 -0.000178046 -0.000193686 14 1 -0.000170750 0.000067830 0.000170447 15 1 -0.000170750 0.000067830 -0.000170447 16 1 0.000009505 -0.000178046 0.000193686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000926968 RMS 0.000291834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000610645 RMS 0.000173211 Search for a local minimum. Step number 3 out of a maximum of 98 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= -4.33D-05 DEPred=-3.42D-05 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.53D-02 DXNew= 8.4853D-01 1.0590D-01 Trust test= 1.27D+00 RLast= 3.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00667 0.01513 0.02222 0.02467 0.02822 Eigenvalues --- 0.04391 0.04526 0.05488 0.05576 0.06258 Eigenvalues --- 0.06444 0.06699 0.06935 0.07331 0.07931 Eigenvalues --- 0.07947 0.08062 0.08330 0.08364 0.08879 Eigenvalues --- 0.09097 0.10076 0.10622 0.14914 0.14936 Eigenvalues --- 0.16057 0.19381 0.21831 0.36434 0.36458 Eigenvalues --- 0.36690 0.36697 0.36698 0.36700 0.36735 Eigenvalues --- 0.36737 0.36738 0.37306 0.43899 0.46537 Eigenvalues --- 0.47777 0.48334 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.62048020D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34249 -0.34249 Iteration 1 RMS(Cart)= 0.00314761 RMS(Int)= 0.00000741 Iteration 2 RMS(Cart)= 0.00000700 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000405 ClnCor: largest displacement from symmetrization is 2.30D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63539 -0.00061 -0.00039 -0.00154 -0.00193 2.63346 R2 4.13257 0.00060 -0.00056 0.01228 0.01172 4.14428 R3 2.05473 -0.00014 -0.00001 -0.00034 -0.00035 2.05438 R4 2.05468 -0.00019 0.00017 -0.00054 -0.00037 2.05432 R5 2.63601 -0.00048 -0.00033 -0.00115 -0.00148 2.63453 R6 2.06234 -0.00014 0.00020 -0.00035 -0.00016 2.06219 R7 4.12750 0.00041 -0.00115 0.00907 0.00792 4.13542 R8 2.05476 -0.00013 -0.00001 -0.00034 -0.00034 2.05441 R9 2.05471 -0.00019 0.00017 -0.00054 -0.00037 2.05433 R10 2.63601 -0.00048 -0.00033 -0.00115 -0.00148 2.63453 R11 2.05471 -0.00019 0.00017 -0.00054 -0.00037 2.05433 R12 2.05476 -0.00013 -0.00001 -0.00034 -0.00034 2.05441 R13 2.63539 -0.00061 -0.00039 -0.00154 -0.00193 2.63346 R14 2.06234 -0.00014 0.00020 -0.00035 -0.00016 2.06219 R15 2.05468 -0.00019 0.00017 -0.00054 -0.00037 2.05432 R16 2.05473 -0.00014 -0.00001 -0.00034 -0.00035 2.05438 A1 1.81174 -0.00003 -0.00116 -0.00076 -0.00191 1.80982 A2 2.08840 -0.00008 -0.00009 -0.00032 -0.00041 2.08799 A3 2.07295 0.00007 0.00077 0.00046 0.00121 2.07416 A4 1.77785 0.00020 0.00135 0.00287 0.00422 1.78207 A5 1.58823 -0.00018 -0.00147 -0.00265 -0.00411 1.58412 A6 1.99478 0.00001 0.00001 0.00011 0.00013 1.99491 A7 2.12881 0.00019 0.00085 0.00108 0.00193 2.13074 A8 2.04457 -0.00008 -0.00003 -0.00028 -0.00031 2.04426 A9 2.04452 -0.00009 -0.00004 -0.00031 -0.00036 2.04417 A10 1.81267 -0.00001 -0.00105 -0.00017 -0.00121 1.81145 A11 2.08799 -0.00009 -0.00012 -0.00051 -0.00063 2.08735 A12 2.07263 0.00006 0.00074 0.00022 0.00095 2.07357 A13 1.77795 0.00020 0.00133 0.00287 0.00419 1.78214 A14 1.58917 -0.00015 -0.00142 -0.00211 -0.00353 1.58564 A15 1.99447 0.00001 0.00000 -0.00005 -0.00004 1.99443 A16 1.81267 -0.00001 -0.00105 -0.00017 -0.00121 1.81145 A17 1.58917 -0.00015 -0.00142 -0.00211 -0.00353 1.58564 A18 1.77795 0.00020 0.00133 0.00287 0.00419 1.78214 A19 2.07263 0.00006 0.00074 0.00022 0.00095 2.07357 A20 2.08799 -0.00009 -0.00012 -0.00051 -0.00063 2.08735 A21 1.99447 0.00001 0.00000 -0.00005 -0.00004 1.99443 A22 2.12881 0.00019 0.00085 0.00108 0.00193 2.13074 A23 2.04452 -0.00009 -0.00004 -0.00031 -0.00036 2.04417 A24 2.04457 -0.00008 -0.00003 -0.00028 -0.00031 2.04426 A25 1.81174 -0.00003 -0.00116 -0.00076 -0.00191 1.80982 A26 1.58823 -0.00018 -0.00147 -0.00265 -0.00411 1.58412 A27 1.77785 0.00020 0.00135 0.00287 0.00422 1.78207 A28 2.07295 0.00007 0.00077 0.00046 0.00121 2.07416 A29 2.08840 -0.00008 -0.00009 -0.00032 -0.00041 2.08799 A30 1.99478 0.00001 0.00001 0.00011 0.00013 1.99491 D1 1.11061 -0.00007 0.00182 0.00021 0.00204 1.11264 D2 -1.63961 -0.00012 -0.00038 -0.00111 -0.00150 -1.64111 D3 3.07499 0.00012 0.00264 0.00312 0.00576 3.08075 D4 0.32477 0.00007 0.00043 0.00179 0.00222 0.32699 D5 -0.61622 0.00013 0.00400 0.00366 0.00766 -0.60856 D6 2.91675 0.00009 0.00180 0.00233 0.00413 2.92087 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09438 -0.00002 -0.00017 0.00042 0.00024 -2.09414 D9 2.18005 -0.00001 0.00000 0.00061 0.00061 2.18065 D10 -2.18005 0.00001 0.00000 -0.00061 -0.00061 -2.18065 D11 2.00876 0.00000 -0.00018 -0.00018 -0.00037 2.00839 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09438 0.00002 0.00017 -0.00042 -0.00024 2.09414 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00876 0.00000 0.00018 0.00018 0.00037 -2.00839 D16 -1.11107 0.00006 -0.00188 -0.00051 -0.00239 -1.11345 D17 -3.07604 -0.00013 -0.00273 -0.00373 -0.00646 -3.08250 D18 0.61732 -0.00010 -0.00394 -0.00305 -0.00698 0.61034 D19 1.63916 0.00011 0.00033 0.00083 0.00116 1.64032 D20 -0.32581 -0.00009 -0.00052 -0.00239 -0.00292 -0.32873 D21 -2.91564 -0.00006 -0.00173 -0.00171 -0.00344 -2.91908 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09447 0.00001 0.00017 -0.00043 -0.00025 2.09423 D24 -2.18003 0.00001 -0.00001 -0.00064 -0.00065 -2.18068 D25 2.18003 -0.00001 0.00001 0.00064 0.00065 2.18068 D26 -2.00868 0.00000 0.00018 0.00021 0.00040 -2.00828 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09447 -0.00001 -0.00017 0.00043 0.00025 -2.09423 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00868 0.00000 -0.00018 -0.00021 -0.00040 2.00828 D31 1.11107 -0.00006 0.00188 0.00051 0.00239 1.11345 D32 -1.63916 -0.00011 -0.00033 -0.00083 -0.00116 -1.64032 D33 -0.61732 0.00010 0.00394 0.00305 0.00698 -0.61034 D34 2.91564 0.00006 0.00173 0.00171 0.00344 2.91908 D35 3.07604 0.00013 0.00273 0.00373 0.00646 3.08250 D36 0.32581 0.00009 0.00052 0.00239 0.00292 0.32873 D37 -1.11061 0.00007 -0.00182 -0.00021 -0.00204 -1.11264 D38 0.61622 -0.00013 -0.00400 -0.00366 -0.00766 0.60856 D39 -3.07499 -0.00012 -0.00264 -0.00312 -0.00576 -3.08075 D40 1.63961 0.00012 0.00038 0.00111 0.00150 1.64111 D41 -2.91675 -0.00009 -0.00180 -0.00233 -0.00413 -2.92087 D42 -0.32477 -0.00007 -0.00043 -0.00179 -0.00222 -0.32699 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.014270 0.001800 NO RMS Displacement 0.003150 0.001200 NO Predicted change in Energy=-1.517113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379254 -1.172481 -1.096530 2 6 0 -0.369520 0.181429 -1.426466 3 6 0 0.695925 1.016908 -1.094185 4 6 0 0.695925 1.016908 1.094185 5 6 0 -0.369520 0.181429 1.426466 6 6 0 -0.379254 -1.172481 1.096530 7 1 0 -1.254951 -1.775010 -1.324505 8 1 0 -1.334953 0.655667 -1.610564 9 1 0 -1.334953 0.655667 1.610564 10 1 0 0.558324 -1.722498 1.111009 11 1 0 -1.254951 -1.775010 1.324505 12 1 0 0.558324 -1.722498 -1.111009 13 1 0 0.637359 2.078252 -1.322243 14 1 0 1.704417 0.611346 -1.110322 15 1 0 1.704417 0.611346 1.110322 16 1 0 0.637359 2.078252 1.322243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393566 0.000000 3 C 2.439148 1.394134 0.000000 4 C 3.278516 2.861272 2.188369 0.000000 5 C 2.863333 2.852931 2.861272 1.394134 0.000000 6 C 2.193061 2.863333 3.278516 2.439148 1.393566 7 H 1.087133 2.149893 3.413762 4.177414 3.489911 8 H 2.125962 1.091263 2.126407 3.401562 3.221880 9 H 3.403504 3.221880 3.401562 2.126407 1.091263 10 H 2.460651 3.305240 3.519398 2.742911 2.141342 11 H 2.644106 3.489911 4.177414 3.413762 2.149893 12 H 1.087097 2.141342 2.742911 3.519398 3.305240 13 H 3.413461 2.150024 1.087148 2.639887 3.488143 14 H 2.742976 2.141493 1.087105 2.457923 3.304744 15 H 3.520501 3.304744 2.457923 1.087105 2.141493 16 H 4.177467 3.488143 2.639887 1.087148 2.150024 6 7 8 9 10 6 C 0.000000 7 H 2.644106 0.000000 8 H 3.403504 2.448759 0.000000 9 H 2.125962 3.811721 3.221127 0.000000 10 H 1.087097 3.036849 4.080088 3.080538 0.000000 11 H 1.087133 2.649010 3.811721 2.448759 1.826555 12 H 2.460651 1.826555 3.080538 4.080088 2.222018 13 H 4.177467 4.292840 2.448855 3.809871 4.513608 14 H 3.520501 3.807680 3.080581 4.079578 3.419747 15 H 2.742976 4.514525 4.079578 3.080581 2.600069 16 H 3.413461 5.043188 3.809871 2.448855 3.807435 11 12 13 14 15 11 H 0.000000 12 H 3.036849 0.000000 13 H 5.043188 3.807435 0.000000 14 H 4.514525 2.600069 1.826290 0.000000 15 H 3.807680 3.419747 3.034435 2.220644 0.000000 16 H 4.292840 4.513608 2.644486 3.034435 1.826290 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370514 1.175301 1.096530 2 6 0 -0.370514 -0.178644 1.426466 3 6 0 0.688896 -1.021762 1.094185 4 6 0 0.688896 -1.021762 -1.094185 5 6 0 -0.370514 -0.178644 -1.426466 6 6 0 -0.370514 1.175301 -1.096530 7 1 0 -1.241855 1.784111 1.324505 8 1 0 -1.339332 -0.645928 1.610564 9 1 0 -1.339332 -0.645928 -1.610564 10 1 0 0.570995 1.718563 -1.111009 11 1 0 -1.241855 1.784111 -1.324505 12 1 0 0.570995 1.718563 1.111009 13 1 0 0.622701 -2.082657 1.322243 14 1 0 1.700279 -0.623461 1.110322 15 1 0 1.700279 -0.623461 -1.110322 16 1 0 0.622701 -2.082657 -1.322243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4458675 3.5948979 2.2923138 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.4756885608 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\6-31g\boat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000155 Ang= 0.02 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543063157 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033595 -0.000083145 -0.000869235 2 6 -0.000171676 -0.000133003 0.000192798 3 6 0.000237760 0.000163658 -0.000328270 4 6 0.000237760 0.000163658 0.000328270 5 6 -0.000171676 -0.000133003 -0.000192798 6 6 0.000033595 -0.000083145 0.000869235 7 1 -0.000016037 0.000004379 0.000085276 8 1 0.000076587 -0.000034777 -0.000064694 9 1 0.000076587 -0.000034777 0.000064694 10 1 -0.000065019 0.000077332 -0.000106870 11 1 -0.000016037 0.000004379 -0.000085276 12 1 -0.000065019 0.000077332 0.000106870 13 1 -0.000002503 0.000006265 0.000052136 14 1 -0.000092708 -0.000000707 0.000015465 15 1 -0.000092708 -0.000000707 -0.000015465 16 1 -0.000002503 0.000006265 -0.000052136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869235 RMS 0.000213215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000559751 RMS 0.000081725 Search for a local minimum. Step number 4 out of a maximum of 98 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= -1.99D-05 DEPred=-1.52D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-02 DXNew= 8.4853D-01 8.7219D-02 Trust test= 1.31D+00 RLast= 2.91D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00666 0.01515 0.01588 0.02464 0.02517 Eigenvalues --- 0.04371 0.04528 0.05477 0.05719 0.06283 Eigenvalues --- 0.06462 0.06703 0.06921 0.07008 0.07514 Eigenvalues --- 0.07929 0.08058 0.08317 0.08364 0.08655 Eigenvalues --- 0.08893 0.10064 0.12653 0.14935 0.14956 Eigenvalues --- 0.16029 0.19379 0.21926 0.36434 0.36493 Eigenvalues --- 0.36697 0.36698 0.36700 0.36735 0.36737 Eigenvalues --- 0.36738 0.36786 0.38625 0.43908 0.46538 Eigenvalues --- 0.48151 0.51740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.37448955D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47953 -0.50073 0.02120 Iteration 1 RMS(Cart)= 0.00238453 RMS(Int)= 0.00000459 Iteration 2 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 ClnCor: largest displacement from symmetrization is 5.63D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63346 -0.00003 -0.00090 0.00007 -0.00083 2.63263 R2 4.14428 0.00056 0.00565 0.00895 0.01461 4.15889 R3 2.05438 -0.00001 -0.00017 0.00012 -0.00004 2.05434 R4 2.05432 -0.00010 -0.00019 -0.00007 -0.00026 2.05406 R5 2.63453 0.00021 -0.00069 0.00074 0.00005 2.63458 R6 2.06219 -0.00007 -0.00009 0.00001 -0.00008 2.06211 R7 4.13542 0.00025 0.00387 0.00356 0.00743 4.14285 R8 2.05441 0.00000 -0.00016 0.00014 -0.00003 2.05439 R9 2.05433 -0.00009 -0.00019 -0.00004 -0.00023 2.05410 R10 2.63453 0.00021 -0.00069 0.00074 0.00005 2.63458 R11 2.05433 -0.00009 -0.00019 -0.00004 -0.00023 2.05410 R12 2.05441 0.00000 -0.00016 0.00014 -0.00003 2.05439 R13 2.63346 -0.00003 -0.00090 0.00007 -0.00083 2.63263 R14 2.06219 -0.00007 -0.00009 0.00001 -0.00008 2.06211 R15 2.05432 -0.00010 -0.00019 -0.00007 -0.00026 2.05406 R16 2.05438 -0.00001 -0.00017 0.00012 -0.00004 2.05434 A1 1.80982 -0.00004 -0.00085 -0.00138 -0.00222 1.80760 A2 2.08799 0.00004 -0.00019 0.00074 0.00055 2.08854 A3 2.07416 0.00001 0.00053 0.00047 0.00099 2.07515 A4 1.78207 -0.00002 0.00194 -0.00032 0.00162 1.78368 A5 1.58412 -0.00006 -0.00188 -0.00176 -0.00365 1.58047 A6 1.99491 0.00002 0.00006 0.00060 0.00066 1.99557 A7 2.13074 0.00006 0.00087 0.00086 0.00173 2.13247 A8 2.04426 -0.00002 -0.00015 0.00011 -0.00004 2.04422 A9 2.04417 -0.00002 -0.00017 0.00008 -0.00009 2.04407 A10 1.81145 0.00000 -0.00052 -0.00039 -0.00090 1.81055 A11 2.08735 0.00003 -0.00030 0.00038 0.00008 2.08744 A12 2.07357 -0.00002 0.00041 0.00006 0.00046 2.07404 A13 1.78214 -0.00003 0.00193 -0.00027 0.00165 1.78380 A14 1.58564 -0.00001 -0.00160 -0.00076 -0.00236 1.58328 A15 1.99443 0.00001 -0.00002 0.00030 0.00028 1.99470 A16 1.81145 0.00000 -0.00052 -0.00039 -0.00090 1.81055 A17 1.58564 -0.00001 -0.00160 -0.00076 -0.00236 1.58328 A18 1.78214 -0.00003 0.00193 -0.00027 0.00165 1.78380 A19 2.07357 -0.00002 0.00041 0.00006 0.00046 2.07404 A20 2.08735 0.00003 -0.00030 0.00038 0.00008 2.08744 A21 1.99443 0.00001 -0.00002 0.00030 0.00028 1.99470 A22 2.13074 0.00006 0.00087 0.00086 0.00173 2.13247 A23 2.04417 -0.00002 -0.00017 0.00008 -0.00009 2.04407 A24 2.04426 -0.00002 -0.00015 0.00011 -0.00004 2.04422 A25 1.80982 -0.00004 -0.00085 -0.00138 -0.00222 1.80760 A26 1.58412 -0.00006 -0.00188 -0.00176 -0.00365 1.58047 A27 1.78207 -0.00002 0.00194 -0.00032 0.00162 1.78368 A28 2.07416 0.00001 0.00053 0.00047 0.00099 2.07515 A29 2.08799 0.00004 -0.00019 0.00074 0.00055 2.08854 A30 1.99491 0.00002 0.00006 0.00060 0.00066 1.99557 D1 1.11264 -0.00001 0.00086 0.00114 0.00201 1.11465 D2 -1.64111 -0.00004 -0.00069 -0.00191 -0.00261 -1.64372 D3 3.08075 -0.00005 0.00260 0.00012 0.00271 3.08346 D4 0.32699 -0.00008 0.00104 -0.00294 -0.00190 0.32509 D5 -0.60856 0.00009 0.00343 0.00390 0.00733 -0.60123 D6 2.92087 0.00005 0.00187 0.00085 0.00272 2.92359 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09414 0.00002 0.00013 0.00024 0.00036 -2.09378 D9 2.18065 0.00002 0.00029 0.00009 0.00038 2.18103 D10 -2.18065 -0.00002 -0.00029 -0.00009 -0.00038 -2.18103 D11 2.00839 0.00000 -0.00017 0.00015 -0.00002 2.00837 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09414 -0.00002 -0.00013 -0.00024 -0.00036 2.09378 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00839 0.00000 0.00017 -0.00015 0.00002 -2.00837 D16 -1.11345 -0.00001 -0.00103 -0.00163 -0.00266 -1.11612 D17 -3.08250 0.00001 -0.00293 -0.00120 -0.00413 -3.08664 D18 0.61034 -0.00003 -0.00311 -0.00275 -0.00585 0.60449 D19 1.64032 0.00002 0.00053 0.00143 0.00196 1.64228 D20 -0.32873 0.00005 -0.00137 0.00186 0.00049 -0.32824 D21 -2.91908 0.00001 -0.00154 0.00032 -0.00123 -2.92030 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09423 -0.00002 -0.00013 -0.00022 -0.00035 2.09388 D24 -2.18068 -0.00002 -0.00031 -0.00013 -0.00044 -2.18112 D25 2.18068 0.00002 0.00031 0.00013 0.00044 2.18112 D26 -2.00828 -0.00001 0.00018 -0.00009 0.00010 -2.00818 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09423 0.00002 0.00013 0.00022 0.00035 -2.09388 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00828 0.00001 -0.00018 0.00009 -0.00010 2.00818 D31 1.11345 0.00001 0.00103 0.00163 0.00266 1.11612 D32 -1.64032 -0.00002 -0.00053 -0.00143 -0.00196 -1.64228 D33 -0.61034 0.00003 0.00311 0.00275 0.00585 -0.60449 D34 2.91908 -0.00001 0.00154 -0.00032 0.00123 2.92030 D35 3.08250 -0.00001 0.00293 0.00120 0.00413 3.08664 D36 0.32873 -0.00005 0.00137 -0.00186 -0.00049 0.32824 D37 -1.11264 0.00001 -0.00086 -0.00114 -0.00201 -1.11465 D38 0.60856 -0.00009 -0.00343 -0.00390 -0.00733 0.60123 D39 -3.08075 0.00005 -0.00260 -0.00012 -0.00271 -3.08346 D40 1.64111 0.00004 0.00069 0.00191 0.00261 1.64372 D41 -2.92087 -0.00005 -0.00187 -0.00085 -0.00272 -2.92359 D42 -0.32699 0.00008 -0.00104 0.00294 0.00190 -0.32509 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.010542 0.001800 NO RMS Displacement 0.002386 0.001200 NO Predicted change in Energy=-6.514503D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379551 -1.172796 -1.100395 2 6 0 -0.369561 0.181415 -1.427215 3 6 0 0.695960 1.017324 -1.096150 4 6 0 0.695960 1.017324 1.096150 5 6 0 -0.369561 0.181415 1.427215 6 6 0 -0.379551 -1.172796 1.100395 7 1 0 -1.254811 -1.775267 -1.330084 8 1 0 -1.334709 0.655591 -1.612714 9 1 0 -1.334709 0.655591 1.612714 10 1 0 0.558042 -1.722608 1.110910 11 1 0 -1.254811 -1.775267 1.330084 12 1 0 0.558042 -1.722608 -1.110910 13 1 0 0.637660 2.078289 -1.325964 14 1 0 1.704318 0.611663 -1.109719 15 1 0 1.704318 0.611663 1.109719 16 1 0 0.637660 2.078289 1.325964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393125 0.000000 3 C 2.439952 1.394160 0.000000 4 C 3.283011 2.863818 2.192301 0.000000 5 C 2.867543 2.854431 2.863818 1.394160 0.000000 6 C 2.200791 2.867543 3.283011 2.439952 1.393125 7 H 1.087110 2.149816 3.414498 4.182187 3.494992 8 H 2.125510 1.091221 2.126337 3.404764 3.224519 9 H 3.408268 3.224519 3.404764 2.126337 1.091221 10 H 2.463990 3.305727 3.520989 2.743440 2.141448 11 H 2.652599 3.494992 4.182187 3.414498 2.149816 12 H 1.086961 2.141448 2.743440 3.520989 3.305727 13 H 3.413964 2.150087 1.087134 2.644936 3.491794 14 H 2.743518 2.141703 1.086982 2.459107 3.304863 15 H 3.522983 3.304863 2.459107 1.086982 2.141703 16 H 4.182283 3.491794 2.644936 1.087134 2.150087 6 7 8 9 10 6 C 0.000000 7 H 2.652599 0.000000 8 H 3.408268 2.448537 0.000000 9 H 2.125510 3.817789 3.225428 0.000000 10 H 1.086961 3.040996 4.081233 3.080607 0.000000 11 H 1.087110 2.660167 3.817789 2.448537 1.826813 12 H 2.463990 1.826813 3.080607 4.081233 2.221821 13 H 4.182283 4.293176 2.448783 3.814465 4.515696 14 H 3.522983 3.808207 3.080685 4.080350 3.419644 15 H 2.743518 4.517357 4.080350 3.080685 2.600532 16 H 3.413964 5.048359 3.814465 2.448783 3.807808 11 12 13 14 15 11 H 0.000000 12 H 3.040996 0.000000 13 H 5.048359 3.807808 0.000000 14 H 4.517357 2.600532 1.826339 0.000000 15 H 3.808207 3.419644 3.036660 2.219438 0.000000 16 H 4.293176 4.515696 2.651929 3.036660 1.826339 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176663 1.219984 1.100395 2 6 0 -0.411295 0.000028 1.427215 3 6 0 0.176663 -1.219965 1.096150 4 6 0 0.176663 -1.219965 -1.096150 5 6 0 -0.411295 0.000028 -1.427215 6 6 0 0.176663 1.219984 -1.100395 7 1 0 -0.343413 2.146576 1.330084 8 1 0 -1.486635 -0.000165 1.612714 9 1 0 -1.486635 -0.000165 -1.612714 10 1 0 1.260608 1.300216 -1.110910 11 1 0 -0.343413 2.146576 -1.330084 12 1 0 1.260608 1.300216 1.110910 13 1 0 -0.343334 -2.146598 1.325964 14 1 0 1.260587 -1.300316 1.109719 15 1 0 1.260587 -1.300316 -1.109719 16 1 0 -0.343334 -2.146598 -1.325964 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4440690 3.5843742 2.2874239 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.3450362331 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\6-31g\boat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974873 0.000000 0.000000 0.222764 Ang= 25.74 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543073408 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072099 0.000070821 -0.000937215 2 6 -0.000251030 -0.000276726 0.000112149 3 6 0.000258839 0.000161942 0.000034815 4 6 0.000258839 0.000161942 -0.000034815 5 6 -0.000251030 -0.000276726 -0.000112149 6 6 0.000072099 0.000070821 0.000937215 7 1 -0.000042748 0.000020586 0.000216333 8 1 0.000056270 -0.000025671 -0.000086053 9 1 0.000056270 -0.000025671 0.000086053 10 1 -0.000017967 0.000062102 -0.000073819 11 1 -0.000042748 0.000020586 -0.000216333 12 1 -0.000017967 0.000062102 0.000073819 13 1 -0.000026636 0.000016052 0.000157349 14 1 -0.000048826 -0.000029106 -0.000089346 15 1 -0.000048826 -0.000029106 0.000089346 16 1 -0.000026636 0.000016052 -0.000157349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000937215 RMS 0.000227490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000537814 RMS 0.000092302 Search for a local minimum. Step number 5 out of a maximum of 98 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= -1.03D-05 DEPred=-6.51D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 8.4853D-01 7.5623D-02 Trust test= 1.57D+00 RLast= 2.52D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00666 0.00727 0.01517 0.02461 0.02488 Eigenvalues --- 0.04356 0.04546 0.05469 0.05874 0.06008 Eigenvalues --- 0.06476 0.06702 0.06908 0.06910 0.07473 Eigenvalues --- 0.07920 0.08252 0.08364 0.08412 0.08883 Eigenvalues --- 0.08901 0.10077 0.14960 0.14980 0.15119 Eigenvalues --- 0.16003 0.19374 0.23253 0.36434 0.36500 Eigenvalues --- 0.36697 0.36700 0.36700 0.36735 0.36737 Eigenvalues --- 0.36738 0.36805 0.38514 0.43918 0.46542 Eigenvalues --- 0.49152 0.51493 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.77857899D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.87454 -0.67404 -0.24247 0.04197 Iteration 1 RMS(Cart)= 0.00366723 RMS(Int)= 0.00001355 Iteration 2 RMS(Cart)= 0.00001053 RMS(Int)= 0.00000923 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000923 ClnCor: largest displacement from symmetrization is 2.77D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63263 -0.00017 -0.00107 -0.00099 -0.00205 2.63057 R2 4.15889 0.00054 0.01519 0.01319 0.02838 4.18727 R3 2.05434 -0.00002 -0.00011 -0.00003 -0.00013 2.05421 R4 2.05406 -0.00005 -0.00032 -0.00001 -0.00033 2.05373 R5 2.63458 0.00025 -0.00021 0.00055 0.00034 2.63492 R6 2.06211 -0.00005 -0.00012 0.00006 -0.00007 2.06204 R7 4.14285 -0.00002 0.00823 0.00102 0.00925 4.15210 R8 2.05439 -0.00002 -0.00009 0.00000 -0.00009 2.05430 R9 2.05410 -0.00003 -0.00030 0.00005 -0.00025 2.05385 R10 2.63458 0.00025 -0.00021 0.00055 0.00034 2.63492 R11 2.05410 -0.00003 -0.00030 0.00005 -0.00025 2.05385 R12 2.05439 -0.00002 -0.00009 0.00000 -0.00009 2.05430 R13 2.63263 -0.00017 -0.00107 -0.00099 -0.00205 2.63057 R14 2.06211 -0.00005 -0.00012 0.00006 -0.00007 2.06204 R15 2.05406 -0.00005 -0.00032 -0.00001 -0.00033 2.05373 R16 2.05434 -0.00002 -0.00011 -0.00003 -0.00013 2.05421 A1 1.80760 -0.00003 -0.00219 -0.00220 -0.00438 1.80321 A2 2.08854 0.00007 0.00041 0.00085 0.00125 2.08979 A3 2.07515 -0.00001 0.00101 0.00100 0.00197 2.07712 A4 1.78368 -0.00013 0.00210 -0.00101 0.00109 1.78477 A5 1.58047 -0.00002 -0.00383 -0.00246 -0.00629 1.57418 A6 1.99557 0.00003 0.00061 0.00113 0.00172 1.99730 A7 2.13247 -0.00007 0.00180 0.00059 0.00238 2.13485 A8 2.04422 0.00004 -0.00010 0.00029 0.00018 2.04440 A9 2.04407 0.00004 -0.00015 0.00022 0.00005 2.04412 A10 1.81055 0.00004 -0.00090 0.00003 -0.00086 1.80969 A11 2.08744 0.00005 -0.00004 0.00010 0.00006 2.08749 A12 2.07404 -0.00006 0.00050 0.00004 0.00054 2.07457 A13 1.78380 -0.00014 0.00213 -0.00090 0.00122 1.78502 A14 1.58328 0.00008 -0.00260 -0.00023 -0.00283 1.58045 A15 1.99470 0.00002 0.00024 0.00045 0.00068 1.99539 A16 1.81055 0.00004 -0.00090 0.00003 -0.00086 1.80969 A17 1.58328 0.00008 -0.00260 -0.00023 -0.00283 1.58045 A18 1.78380 -0.00014 0.00213 -0.00090 0.00122 1.78502 A19 2.07404 -0.00006 0.00050 0.00004 0.00054 2.07457 A20 2.08744 0.00005 -0.00004 0.00010 0.00006 2.08749 A21 1.99470 0.00002 0.00024 0.00045 0.00068 1.99539 A22 2.13247 -0.00007 0.00180 0.00059 0.00238 2.13485 A23 2.04407 0.00004 -0.00015 0.00022 0.00005 2.04412 A24 2.04422 0.00004 -0.00010 0.00029 0.00018 2.04440 A25 1.80760 -0.00003 -0.00219 -0.00220 -0.00438 1.80321 A26 1.58047 -0.00002 -0.00383 -0.00246 -0.00629 1.57418 A27 1.78368 -0.00013 0.00210 -0.00101 0.00109 1.78477 A28 2.07515 -0.00001 0.00101 0.00100 0.00197 2.07712 A29 2.08854 0.00007 0.00041 0.00085 0.00125 2.08979 A30 1.99557 0.00003 0.00061 0.00113 0.00172 1.99730 D1 1.11465 0.00002 0.00194 0.00142 0.00336 1.11801 D2 -1.64372 0.00001 -0.00253 -0.00185 -0.00439 -1.64810 D3 3.08346 -0.00013 0.00320 -0.00101 0.00220 3.08566 D4 0.32509 -0.00014 -0.00127 -0.00428 -0.00555 0.31954 D5 -0.60123 0.00006 0.00746 0.00533 0.01280 -0.58843 D6 2.92359 0.00005 0.00299 0.00206 0.00505 2.92864 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09378 0.00002 0.00038 -0.00001 0.00035 -2.09343 D9 2.18103 0.00001 0.00045 -0.00045 -0.00001 2.18101 D10 -2.18103 -0.00001 -0.00045 0.00045 0.00001 -2.18101 D11 2.00837 0.00001 -0.00007 0.00045 0.00037 2.00874 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09378 -0.00002 -0.00038 0.00001 -0.00035 2.09343 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00837 -0.00001 0.00007 -0.00045 -0.00037 -2.00874 D16 -1.11612 -0.00005 -0.00258 -0.00253 -0.00511 -1.12122 D17 -3.08664 0.00007 -0.00458 -0.00147 -0.00605 -3.09268 D18 0.60449 0.00004 -0.00604 -0.00277 -0.00881 0.59568 D19 1.64228 -0.00004 0.00191 0.00076 0.00267 1.64495 D20 -0.32824 0.00008 -0.00009 0.00182 0.00173 -0.32651 D21 -2.92030 0.00005 -0.00155 0.00052 -0.00103 -2.92133 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09388 -0.00003 -0.00037 -0.00002 -0.00039 2.09350 D24 -2.18112 -0.00001 -0.00052 0.00028 -0.00024 -2.18136 D25 2.18112 0.00001 0.00052 -0.00028 0.00024 2.18136 D26 -2.00818 -0.00002 0.00015 -0.00030 -0.00015 -2.00833 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09388 0.00003 0.00037 0.00002 0.00039 -2.09350 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00818 0.00002 -0.00015 0.00030 0.00015 2.00833 D31 1.11612 0.00005 0.00258 0.00253 0.00511 1.12122 D32 -1.64228 0.00004 -0.00191 -0.00076 -0.00267 -1.64495 D33 -0.60449 -0.00004 0.00604 0.00277 0.00881 -0.59568 D34 2.92030 -0.00005 0.00155 -0.00052 0.00103 2.92133 D35 3.08664 -0.00007 0.00458 0.00147 0.00605 3.09268 D36 0.32824 -0.00008 0.00009 -0.00182 -0.00173 0.32651 D37 -1.11465 -0.00002 -0.00194 -0.00142 -0.00336 -1.11801 D38 0.60123 -0.00006 -0.00746 -0.00533 -0.01280 0.58843 D39 -3.08346 0.00013 -0.00320 0.00101 -0.00220 -3.08566 D40 1.64372 -0.00001 0.00253 0.00185 0.00439 1.64810 D41 -2.92359 -0.00005 -0.00299 -0.00206 -0.00505 -2.92864 D42 -0.32509 0.00014 0.00127 0.00428 0.00555 -0.31954 Item Value Threshold Converged? Maximum Force 0.000538 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.016343 0.001800 NO RMS Displacement 0.003671 0.001200 NO Predicted change in Energy=-9.515398D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379744 -1.173164 -1.107904 2 6 0 -0.369763 0.181410 -1.428534 3 6 0 0.696041 1.017701 -1.098597 4 6 0 0.696041 1.017701 1.098597 5 6 0 -0.369763 0.181410 1.428534 6 6 0 -0.379744 -1.173164 1.107904 7 1 0 -1.254745 -1.775449 -1.338732 8 1 0 -1.334475 0.655558 -1.616147 9 1 0 -1.334475 0.655558 1.616147 10 1 0 0.557936 -1.722573 1.111578 11 1 0 -1.254745 -1.775449 1.338732 12 1 0 0.557936 -1.722573 -1.111578 13 1 0 0.637912 2.078349 -1.329700 14 1 0 1.704187 0.611780 -1.109087 15 1 0 1.704187 0.611780 1.109087 16 1 0 0.637912 2.078349 1.329700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392039 0.000000 3 C 2.440756 1.394338 0.000000 4 C 3.290266 2.867353 2.197195 0.000000 5 C 2.875498 2.857067 2.867353 1.394338 0.000000 6 C 2.215808 2.875498 3.290266 2.440756 1.392039 7 H 1.087040 2.149548 3.415395 4.189013 3.502892 8 H 2.124629 1.091185 2.126500 3.409396 3.228864 9 H 3.417044 3.228864 3.409396 2.126500 1.091185 10 H 2.471274 3.307257 3.523216 2.743783 2.141550 11 H 2.667284 3.502892 4.189013 3.415395 2.149548 12 H 1.086788 2.141550 2.743783 3.523216 3.307257 13 H 3.414257 2.150245 1.087088 2.650468 3.495946 14 H 2.743865 2.142086 1.086849 2.460691 3.305451 15 H 3.527583 3.305451 2.460691 1.086849 2.142086 16 H 4.189257 3.495946 2.650468 1.087088 2.150245 6 7 8 9 10 6 C 0.000000 7 H 2.667284 0.000000 8 H 3.417044 2.448084 0.000000 9 H 2.124629 3.827200 3.232293 0.000000 10 H 1.086788 3.048381 4.083774 3.080798 0.000000 11 H 1.087040 2.677464 3.827200 2.448084 1.827623 12 H 2.471274 1.827623 3.080798 4.083774 2.223156 13 H 4.189257 4.293483 2.448816 3.820034 4.518101 14 H 3.527583 3.808789 3.080989 4.081946 3.419715 15 H 2.743865 4.521721 4.081946 3.080989 2.600596 16 H 3.414257 5.055140 3.820034 2.448816 3.808015 11 12 13 14 15 11 H 0.000000 12 H 3.048381 0.000000 13 H 5.055140 3.808015 0.000000 14 H 4.521721 2.600596 1.826591 0.000000 15 H 3.808789 3.419715 3.038988 2.218174 0.000000 16 H 4.293483 4.518101 2.659400 3.038988 1.826591 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176672 1.220376 1.107904 2 6 0 -0.411413 0.000079 1.428534 3 6 0 0.176672 -1.220362 1.098597 4 6 0 0.176672 -1.220362 -1.098597 5 6 0 -0.411413 0.000079 -1.428534 6 6 0 0.176672 1.220376 -1.107904 7 1 0 -0.343285 2.146669 1.338732 8 1 0 -1.486348 -0.000319 1.616147 9 1 0 -1.486348 -0.000319 -1.616147 10 1 0 1.260515 1.300245 -1.111578 11 1 0 -0.343285 2.146669 -1.338732 12 1 0 1.260515 1.300245 1.111578 13 1 0 -0.342998 -2.146804 1.329700 14 1 0 1.260523 -1.300350 1.109087 15 1 0 1.260523 -1.300350 -1.109087 16 1 0 -0.342998 -2.146804 -1.329700 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421761 3.5665273 2.2796299 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.1374487538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\6-31g\boat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000008 Ang= 0.00 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543087591 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096907 0.000292020 -0.001180423 2 6 -0.000473811 -0.000607662 -0.000058192 3 6 0.000413292 0.000282844 0.000930239 4 6 0.000413292 0.000282844 -0.000930239 5 6 -0.000473811 -0.000607662 0.000058192 6 6 0.000096907 0.000292020 0.001180423 7 1 -0.000061433 0.000017777 0.000359371 8 1 0.000045234 -0.000014380 -0.000085281 9 1 0.000045234 -0.000014380 0.000085281 10 1 0.000013332 0.000042923 -0.000067353 11 1 -0.000061433 0.000017777 -0.000359371 12 1 0.000013332 0.000042923 0.000067353 13 1 -0.000025719 0.000027859 0.000234360 14 1 -0.000007802 -0.000041380 -0.000277558 15 1 -0.000007802 -0.000041380 0.000277558 16 1 -0.000025719 0.000027859 -0.000234360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180423 RMS 0.000381109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000619695 RMS 0.000169305 Search for a local minimum. Step number 6 out of a maximum of 98 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= -1.42D-05 DEPred=-9.52D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 4.34D-02 DXNew= 8.4853D-01 1.3024D-01 Trust test= 1.49D+00 RLast= 4.34D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00220 0.00665 0.01520 0.02425 0.02455 Eigenvalues --- 0.04334 0.04581 0.05460 0.05480 0.05958 Eigenvalues --- 0.06494 0.06697 0.06885 0.07064 0.07435 Eigenvalues --- 0.07910 0.08257 0.08363 0.08598 0.08911 Eigenvalues --- 0.09641 0.10317 0.15000 0.15019 0.15958 Eigenvalues --- 0.18888 0.19361 0.24900 0.36434 0.36477 Eigenvalues --- 0.36697 0.36699 0.36700 0.36735 0.36737 Eigenvalues --- 0.36738 0.36777 0.37960 0.43936 0.46548 Eigenvalues --- 0.50228 0.60086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.35361984D-06. DidBck=T Rises=F RFO-DIIS coefs: -1.21877 5.81444 -3.41699 -0.37162 0.19294 Iteration 1 RMS(Cart)= 0.00215911 RMS(Int)= 0.00001831 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00001818 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001818 ClnCor: largest displacement from symmetrization is 9.74D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63057 -0.00037 0.00144 -0.00174 -0.00030 2.63027 R2 4.18727 0.00062 -0.00803 0.01660 0.00857 4.19584 R3 2.05421 -0.00004 0.00008 -0.00028 -0.00020 2.05401 R4 2.05373 -0.00001 -0.00036 -0.00005 -0.00041 2.05332 R5 2.63492 0.00052 -0.00064 -0.00011 -0.00075 2.63417 R6 2.06204 -0.00003 -0.00027 -0.00003 -0.00030 2.06174 R7 4.15210 -0.00061 0.00826 0.00489 0.01314 4.16524 R8 2.05430 -0.00002 0.00004 -0.00026 -0.00022 2.05408 R9 2.05385 0.00001 -0.00044 0.00004 -0.00040 2.05345 R10 2.63492 0.00052 -0.00064 -0.00011 -0.00075 2.63417 R11 2.05385 0.00001 -0.00044 0.00004 -0.00040 2.05345 R12 2.05430 -0.00002 0.00004 -0.00026 -0.00022 2.05408 R13 2.63057 -0.00037 0.00144 -0.00174 -0.00030 2.63027 R14 2.06204 -0.00003 -0.00027 -0.00003 -0.00030 2.06174 R15 2.05373 -0.00001 -0.00036 -0.00005 -0.00041 2.05332 R16 2.05421 -0.00004 0.00008 -0.00028 -0.00020 2.05401 A1 1.80321 -0.00006 0.00204 -0.00284 -0.00079 1.80242 A2 2.08979 0.00012 -0.00082 0.00089 0.00007 2.08986 A3 2.07712 -0.00001 -0.00103 0.00149 0.00038 2.07750 A4 1.78477 -0.00023 0.00340 -0.00253 0.00087 1.78564 A5 1.57418 0.00002 0.00095 -0.00316 -0.00221 1.57197 A6 1.99730 0.00002 -0.00142 0.00204 0.00062 1.99792 A7 2.13485 -0.00019 0.00081 0.00044 0.00123 2.13607 A8 2.04440 0.00009 -0.00058 0.00069 0.00007 2.04446 A9 2.04412 0.00008 -0.00050 0.00069 0.00015 2.04428 A10 1.80969 0.00009 -0.00096 -0.00070 -0.00164 1.80805 A11 2.08749 0.00007 0.00012 0.00034 0.00045 2.08795 A12 2.07457 -0.00011 0.00023 0.00038 0.00059 2.07516 A13 1.78502 -0.00026 0.00324 -0.00233 0.00091 1.78592 A14 1.58045 0.00022 -0.00204 -0.00085 -0.00290 1.57755 A15 1.99539 0.00001 -0.00052 0.00136 0.00085 1.99623 A16 1.80969 0.00009 -0.00096 -0.00070 -0.00164 1.80805 A17 1.58045 0.00022 -0.00204 -0.00085 -0.00290 1.57755 A18 1.78502 -0.00026 0.00324 -0.00233 0.00091 1.78592 A19 2.07457 -0.00011 0.00023 0.00038 0.00059 2.07516 A20 2.08749 0.00007 0.00012 0.00034 0.00045 2.08795 A21 1.99539 0.00001 -0.00052 0.00136 0.00085 1.99623 A22 2.13485 -0.00019 0.00081 0.00044 0.00123 2.13607 A23 2.04412 0.00008 -0.00050 0.00069 0.00015 2.04428 A24 2.04440 0.00009 -0.00058 0.00069 0.00007 2.04446 A25 1.80321 -0.00006 0.00204 -0.00284 -0.00079 1.80242 A26 1.57418 0.00002 0.00095 -0.00316 -0.00221 1.57197 A27 1.78477 -0.00023 0.00340 -0.00253 0.00087 1.78564 A28 2.07712 -0.00001 -0.00103 0.00149 0.00038 2.07750 A29 2.08979 0.00012 -0.00082 0.00089 0.00007 2.08986 A30 1.99730 0.00002 -0.00142 0.00204 0.00062 1.99792 D1 1.11801 0.00004 -0.00091 0.00300 0.00210 1.12012 D2 -1.64810 0.00006 0.00031 -0.00262 -0.00231 -1.65042 D3 3.08566 -0.00023 0.00443 -0.00177 0.00266 3.08832 D4 0.31954 -0.00021 0.00564 -0.00739 -0.00176 0.31778 D5 -0.58843 0.00006 -0.00291 0.00796 0.00507 -0.58336 D6 2.92864 0.00008 -0.00170 0.00234 0.00065 2.92929 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09343 0.00001 0.00064 -0.00027 0.00032 -2.09311 D9 2.18101 0.00001 0.00149 -0.00135 0.00012 2.18113 D10 -2.18101 -0.00001 -0.00149 0.00135 -0.00012 -2.18113 D11 2.00874 0.00000 -0.00085 0.00107 0.00020 2.00894 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09343 -0.00001 -0.00064 0.00027 -0.00032 2.09311 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00874 0.00000 0.00085 -0.00107 -0.00020 -2.00894 D16 -1.12122 -0.00012 0.00239 -0.00407 -0.00168 -1.12290 D17 -3.09268 0.00010 -0.00106 -0.00080 -0.00186 -3.09455 D18 0.59568 0.00016 -0.00053 -0.00537 -0.00590 0.58978 D19 1.64495 -0.00014 0.00116 0.00156 0.00272 1.64767 D20 -0.32651 0.00008 -0.00229 0.00482 0.00254 -0.32397 D21 -2.92133 0.00014 -0.00176 0.00025 -0.00151 -2.92284 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09350 -0.00004 -0.00052 0.00005 -0.00046 2.09304 D24 -2.18136 -0.00001 -0.00118 0.00098 -0.00020 -2.18156 D25 2.18136 0.00001 0.00118 -0.00098 0.00020 2.18156 D26 -2.00833 -0.00003 0.00066 -0.00093 -0.00026 -2.00859 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09350 0.00004 0.00052 -0.00005 0.00046 -2.09304 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00833 0.00003 -0.00066 0.00093 0.00026 2.00859 D31 1.12122 0.00012 -0.00239 0.00407 0.00168 1.12290 D32 -1.64495 0.00014 -0.00116 -0.00156 -0.00272 -1.64767 D33 -0.59568 -0.00016 0.00053 0.00537 0.00590 -0.58978 D34 2.92133 -0.00014 0.00176 -0.00025 0.00151 2.92284 D35 3.09268 -0.00010 0.00106 0.00080 0.00186 3.09455 D36 0.32651 -0.00008 0.00229 -0.00482 -0.00254 0.32397 D37 -1.11801 -0.00004 0.00091 -0.00300 -0.00210 -1.12012 D38 0.58843 -0.00006 0.00291 -0.00796 -0.00507 0.58336 D39 -3.08566 0.00023 -0.00443 0.00177 -0.00266 -3.08832 D40 1.64810 -0.00006 -0.00031 0.00262 0.00231 1.65042 D41 -2.92864 -0.00008 0.00170 -0.00234 -0.00065 -2.92929 D42 -0.31954 0.00021 -0.00564 0.00739 0.00176 -0.31778 Item Value Threshold Converged? Maximum Force 0.000620 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.008342 0.001800 NO RMS Displacement 0.002160 0.001200 NO Predicted change in Energy=-2.944682D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379873 -1.173253 -1.110171 2 6 0 -0.369781 0.181417 -1.429694 3 6 0 0.696048 1.017926 -1.102075 4 6 0 0.696048 1.017926 1.102075 5 6 0 -0.369781 0.181417 1.429694 6 6 0 -0.379873 -1.173253 1.110171 7 1 0 -1.254599 -1.775398 -1.341899 8 1 0 -1.334110 0.655270 -1.619103 9 1 0 -1.334110 0.655270 1.619103 10 1 0 0.557756 -1.722332 1.111446 11 1 0 -1.254599 -1.775398 1.341899 12 1 0 0.557756 -1.722332 -1.111446 13 1 0 0.638024 2.078256 -1.334115 14 1 0 1.703883 0.611727 -1.109412 15 1 0 1.703883 0.611727 1.109412 16 1 0 0.638024 2.078256 1.334115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391879 0.000000 3 C 2.441093 1.393941 0.000000 4 C 3.294374 2.871514 2.204151 0.000000 5 C 2.878567 2.859388 2.871514 1.393941 0.000000 6 C 2.220342 2.878567 3.294374 2.441093 1.391879 7 H 1.086933 2.149357 3.415435 4.192934 3.506245 8 H 2.124400 1.091028 2.126118 3.414363 3.232589 9 H 3.420965 3.232589 3.414363 2.126118 1.091028 10 H 2.473099 3.307866 3.525311 2.743762 2.141464 11 H 2.672148 3.506245 4.192934 3.415435 2.149357 12 H 1.086571 2.141464 2.743762 3.525311 3.307866 13 H 3.414465 2.150070 1.086972 2.657572 3.500329 14 H 2.743755 2.141922 1.086639 2.464023 3.306405 15 H 3.529128 3.306405 2.464023 1.086639 2.141922 16 H 4.193203 3.500329 2.657572 1.086972 2.150070 6 7 8 9 10 6 C 0.000000 7 H 2.672148 0.000000 8 H 3.420965 2.447716 0.000000 9 H 2.124400 3.831711 3.238207 0.000000 10 H 1.086571 3.050631 4.085101 3.080563 0.000000 11 H 1.086933 2.683798 3.831711 2.447716 1.827719 12 H 2.473099 1.827719 3.080563 4.085101 2.222892 13 H 4.193203 4.293336 2.448554 3.825663 4.520141 14 H 3.529128 3.808548 3.080760 4.083638 3.419598 15 H 2.743755 4.523263 4.083638 3.080760 2.600278 16 H 3.414465 5.059024 3.825663 2.448554 3.807951 11 12 13 14 15 11 H 0.000000 12 H 3.050631 0.000000 13 H 5.059024 3.807951 0.000000 14 H 4.523263 2.600278 1.826816 0.000000 15 H 3.808548 3.419598 3.042628 2.218825 0.000000 16 H 4.293336 4.520141 2.668229 3.042628 1.826816 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176629 1.220528 1.110171 2 6 0 -0.411391 0.000092 1.429694 3 6 0 0.176629 -1.220551 1.102075 4 6 0 0.176629 -1.220551 -1.102075 5 6 0 -0.411391 0.000092 -1.429694 6 6 0 0.176629 1.220528 -1.110171 7 1 0 -0.343150 2.146571 1.341899 8 1 0 -1.485852 -0.000218 1.619103 9 1 0 -1.485852 -0.000218 -1.619103 10 1 0 1.260280 1.300132 -1.111446 11 1 0 -0.343150 2.146571 -1.341899 12 1 0 1.260280 1.300132 1.111446 13 1 0 -0.342802 -2.146757 1.334115 14 1 0 1.260324 -1.300145 1.109412 15 1 0 1.260324 -1.300145 -1.109412 16 1 0 -0.342802 -2.146757 -1.334115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4417755 3.5555343 2.2748891 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.0179715384 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\6-31g\boat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543076414 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070354 0.000263090 -0.000871556 2 6 -0.000420128 -0.000480736 -0.000084560 3 6 0.000325883 0.000211486 0.000960731 4 6 0.000325883 0.000211486 -0.000960731 5 6 -0.000420128 -0.000480736 0.000084560 6 6 0.000070354 0.000263090 0.000871556 7 1 -0.000107733 -0.000028632 0.000409000 8 1 -0.000045296 0.000033502 -0.000085013 9 1 -0.000045296 0.000033502 0.000085013 10 1 0.000107328 -0.000028826 -0.000011589 11 1 -0.000107733 -0.000028632 -0.000409000 12 1 0.000107328 -0.000028826 0.000011589 13 1 -0.000028845 0.000095019 0.000304624 14 1 0.000098437 -0.000064903 -0.000280074 15 1 0.000098437 -0.000064903 0.000280074 16 1 -0.000028845 0.000095019 -0.000304624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960731 RMS 0.000336654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000725947 RMS 0.000174178 Search for a local minimum. Step number 7 out of a maximum of 98 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 7 DE= 1.12D-05 DEPred=-2.94D-05 R=-3.80D-01 Trust test=-3.80D-01 RLast= 2.23D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 1 0 Eigenvalues --- 0.00529 0.00664 0.01469 0.01522 0.02403 Eigenvalues --- 0.02452 0.04322 0.04629 0.05245 0.05454 Eigenvalues --- 0.06505 0.06695 0.06875 0.06882 0.07200 Eigenvalues --- 0.07487 0.07904 0.08254 0.08363 0.08918 Eigenvalues --- 0.09055 0.09868 0.12217 0.15024 0.15040 Eigenvalues --- 0.15937 0.19355 0.22032 0.36434 0.36478 Eigenvalues --- 0.36697 0.36697 0.36700 0.36735 0.36735 Eigenvalues --- 0.36738 0.36766 0.38254 0.43948 0.45464 Eigenvalues --- 0.46552 0.51483 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.10460078D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.65492 -2.19718 -1.11056 1.13367 0.51915 Iteration 1 RMS(Cart)= 0.00459769 RMS(Int)= 0.00003001 Iteration 2 RMS(Cart)= 0.00001412 RMS(Int)= 0.00002607 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002607 ClnCor: largest displacement from symmetrization is 5.29D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63027 -0.00022 0.00299 -0.00011 0.00288 2.63315 R2 4.19584 0.00036 -0.03143 0.00254 -0.02889 4.16695 R3 2.05401 0.00002 -0.00001 0.00011 0.00010 2.05411 R4 2.05332 0.00011 0.00012 0.00029 0.00041 2.05373 R5 2.63417 0.00051 -0.00074 -0.00019 -0.00093 2.63324 R6 2.06174 0.00007 -0.00024 0.00031 0.00007 2.06181 R7 4.16524 -0.00073 0.00035 0.00026 0.00061 4.16585 R8 2.05408 0.00003 -0.00009 0.00012 0.00003 2.05410 R9 2.05345 0.00012 0.00006 0.00023 0.00029 2.05374 R10 2.63417 0.00051 -0.00074 -0.00019 -0.00093 2.63324 R11 2.05345 0.00012 0.00006 0.00023 0.00029 2.05374 R12 2.05408 0.00003 -0.00009 0.00012 0.00003 2.05410 R13 2.63027 -0.00022 0.00299 -0.00011 0.00288 2.63315 R14 2.06174 0.00007 -0.00024 0.00031 0.00007 2.06181 R15 2.05332 0.00011 0.00012 0.00029 0.00041 2.05373 R16 2.05401 0.00002 -0.00001 0.00011 0.00010 2.05411 A1 1.80242 -0.00007 0.00574 -0.00099 0.00473 1.80716 A2 2.08986 0.00015 -0.00126 0.00054 -0.00070 2.08916 A3 2.07750 -0.00002 -0.00270 0.00050 -0.00210 2.07540 A4 1.78564 -0.00029 -0.00402 -0.00067 -0.00468 1.78096 A5 1.57197 0.00008 0.00792 -0.00045 0.00746 1.57943 A6 1.99792 0.00001 -0.00107 0.00003 -0.00102 1.99690 A7 2.13607 -0.00023 -0.00312 0.00033 -0.00275 2.13332 A8 2.04446 0.00012 0.00024 0.00003 0.00033 2.04479 A9 2.04428 0.00010 0.00057 -0.00014 0.00048 2.04476 A10 1.80805 0.00008 -0.00013 -0.00053 -0.00068 1.80736 A11 2.08795 0.00010 0.00091 0.00022 0.00113 2.08907 A12 2.07516 -0.00010 -0.00057 0.00067 0.00013 2.07529 A13 1.78592 -0.00033 -0.00408 -0.00086 -0.00493 1.78100 A14 1.57755 0.00025 0.00247 -0.00037 0.00211 1.57965 A15 1.99623 0.00000 0.00059 0.00004 0.00062 1.99685 A16 1.80805 0.00008 -0.00013 -0.00053 -0.00068 1.80736 A17 1.57755 0.00025 0.00247 -0.00037 0.00211 1.57965 A18 1.78592 -0.00033 -0.00408 -0.00086 -0.00493 1.78100 A19 2.07516 -0.00010 -0.00057 0.00067 0.00013 2.07529 A20 2.08795 0.00010 0.00091 0.00022 0.00113 2.08907 A21 1.99623 0.00000 0.00059 0.00004 0.00062 1.99685 A22 2.13607 -0.00023 -0.00312 0.00033 -0.00275 2.13332 A23 2.04428 0.00010 0.00057 -0.00014 0.00048 2.04476 A24 2.04446 0.00012 0.00024 0.00003 0.00033 2.04479 A25 1.80242 -0.00007 0.00574 -0.00099 0.00473 1.80716 A26 1.57197 0.00008 0.00792 -0.00045 0.00746 1.57943 A27 1.78564 -0.00029 -0.00402 -0.00067 -0.00468 1.78096 A28 2.07750 -0.00002 -0.00270 0.00050 -0.00210 2.07540 A29 2.08986 0.00015 -0.00126 0.00054 -0.00070 2.08916 A30 1.99792 0.00001 -0.00107 0.00003 -0.00102 1.99690 D1 1.12012 0.00008 -0.00272 0.00132 -0.00140 1.11872 D2 -1.65042 0.00011 0.00364 0.00070 0.00435 -1.64607 D3 3.08832 -0.00026 -0.00427 0.00004 -0.00422 3.08409 D4 0.31778 -0.00023 0.00209 -0.00057 0.00153 0.31931 D5 -0.58336 0.00003 -0.01465 0.00228 -0.01239 -0.59575 D6 2.92929 0.00007 -0.00830 0.00167 -0.00664 2.92265 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09311 0.00001 -0.00038 -0.00026 -0.00057 -2.09369 D9 2.18113 0.00001 -0.00073 -0.00012 -0.00082 2.18031 D10 -2.18113 -0.00001 0.00073 0.00012 0.00082 -2.18031 D11 2.00894 0.00000 0.00035 -0.00014 0.00025 2.00919 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09311 -0.00001 0.00038 0.00026 0.00057 2.09369 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00894 0.00000 -0.00035 0.00014 -0.00025 -2.00919 D16 -1.12290 -0.00015 0.00563 -0.00154 0.00408 -1.11882 D17 -3.09455 0.00015 0.01038 -0.00020 0.01020 -3.08435 D18 0.58978 0.00015 0.00830 -0.00208 0.00622 0.59600 D19 1.64767 -0.00018 -0.00079 -0.00090 -0.00170 1.64597 D20 -0.32397 0.00012 0.00396 0.00045 0.00442 -0.31956 D21 -2.92284 0.00012 0.00188 -0.00144 0.00044 -2.92240 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09304 -0.00002 0.00015 0.00051 0.00063 2.09366 D24 -2.18156 0.00000 0.00088 0.00037 0.00123 -2.18032 D25 2.18156 0.00000 -0.00088 -0.00037 -0.00123 2.18032 D26 -2.00859 -0.00002 -0.00073 0.00014 -0.00061 -2.00920 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09304 0.00002 -0.00015 -0.00051 -0.00063 -2.09366 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00859 0.00002 0.00073 -0.00014 0.00061 2.00920 D31 1.12290 0.00015 -0.00563 0.00154 -0.00408 1.11882 D32 -1.64767 0.00018 0.00079 0.00090 0.00170 -1.64597 D33 -0.58978 -0.00015 -0.00830 0.00208 -0.00622 -0.59600 D34 2.92284 -0.00012 -0.00188 0.00144 -0.00044 2.92240 D35 3.09455 -0.00015 -0.01038 0.00020 -0.01020 3.08435 D36 0.32397 -0.00012 -0.00396 -0.00045 -0.00442 0.31956 D37 -1.12012 -0.00008 0.00272 -0.00132 0.00140 -1.11872 D38 0.58336 -0.00003 0.01465 -0.00228 0.01239 0.59575 D39 -3.08832 0.00026 0.00427 -0.00004 0.00422 -3.08409 D40 1.65042 -0.00011 -0.00364 -0.00070 -0.00435 1.64607 D41 -2.92929 -0.00007 0.00830 -0.00167 0.00664 -2.92265 D42 -0.31778 0.00023 -0.00209 0.00057 -0.00153 -0.31931 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.023824 0.001800 NO RMS Displacement 0.004597 0.001200 NO Predicted change in Energy=-3.748418D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379342 -1.172970 -1.102527 2 6 0 -0.369899 0.181658 -1.428813 3 6 0 0.696270 1.017325 -1.102236 4 6 0 0.696270 1.017325 1.102236 5 6 0 -0.369899 0.181658 1.428813 6 6 0 -0.379342 -1.172970 1.102527 7 1 0 -1.255200 -1.775456 -1.329292 8 1 0 -1.334647 0.655460 -1.616404 9 1 0 -1.334647 0.655460 1.616404 10 1 0 0.558387 -1.722225 1.111914 11 1 0 -1.255200 -1.775456 1.329292 12 1 0 0.558387 -1.722225 -1.111914 13 1 0 0.637557 2.078762 -1.329043 14 1 0 1.704222 0.611058 -1.111863 15 1 0 1.704222 0.611058 1.111863 16 1 0 0.637557 2.078762 1.329043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393402 0.000000 3 C 2.440150 1.393452 0.000000 4 C 3.288664 2.870760 2.204472 0.000000 5 C 2.871026 2.857626 2.870760 1.393452 0.000000 6 C 2.205054 2.871026 3.288664 2.440150 1.393402 7 H 1.086987 2.150339 3.414588 4.185712 3.495883 8 H 2.125990 1.091063 2.126015 3.412708 3.229330 9 H 3.412968 3.229330 3.412708 2.126015 1.091063 10 H 2.466731 3.307836 3.525139 2.743034 2.141707 11 H 2.654027 3.495883 4.185712 3.414588 2.150339 12 H 1.086786 2.141707 2.743034 3.525139 3.307836 13 H 3.414550 2.150331 1.086985 2.653529 3.495675 14 H 2.743006 2.141687 1.086790 2.466425 3.307778 15 H 3.525268 3.307778 2.466425 1.086790 2.141687 16 H 4.185734 3.495675 2.653529 1.086985 2.150331 6 7 8 9 10 6 C 0.000000 7 H 2.654027 0.000000 8 H 3.412968 2.449101 0.000000 9 H 2.125990 3.820051 3.232808 0.000000 10 H 1.086786 3.041614 4.084199 3.080824 0.000000 11 H 1.086987 2.658584 3.820051 2.449101 1.827344 12 H 2.466731 1.827344 3.080824 4.084199 2.223828 13 H 4.185734 4.293894 2.449072 3.819822 4.517968 14 H 3.525268 3.808006 3.080789 4.084133 3.420867 15 H 2.743006 4.518060 4.084133 3.080789 2.599452 16 H 3.414550 5.050175 3.819822 2.449072 3.808006 11 12 13 14 15 11 H 0.000000 12 H 3.041614 0.000000 13 H 5.050175 3.808006 0.000000 14 H 4.518060 2.599452 1.827319 0.000000 15 H 3.808006 3.420867 3.041373 2.223726 0.000000 16 H 4.293894 4.517968 2.658086 3.041373 1.827319 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370829 1.175743 1.102527 2 6 0 -0.370829 -0.178918 1.428813 3 6 0 0.689489 -1.021996 1.102236 4 6 0 0.689489 -1.021996 -1.102236 5 6 0 -0.370829 -0.178918 -1.428813 6 6 0 -0.370829 1.175743 -1.102527 7 1 0 -1.242466 1.784320 1.329292 8 1 0 -1.338856 -0.645983 1.616404 9 1 0 -1.338856 -0.645983 -1.616404 10 1 0 0.570706 1.718448 -1.111914 11 1 0 -1.242466 1.784320 -1.329292 12 1 0 0.570706 1.718448 1.111914 13 1 0 0.623379 -2.082998 1.329043 14 1 0 1.700249 -0.622765 1.111863 15 1 0 1.700249 -0.622765 -1.111863 16 1 0 0.623379 -2.082998 -1.329043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4430205 3.5689802 2.2811673 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.1703914405 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\6-31g\boat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974850 0.000000 0.000000 -0.222861 Ang= -25.75 deg. Initial guess 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") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543077367 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026135 0.000096496 -0.000148493 2 6 0.000062473 -0.000063647 0.000086464 3 6 -0.000056603 -0.000030483 -0.000080084 4 6 -0.000056603 -0.000030483 0.000080084 5 6 0.000062473 -0.000063647 -0.000086464 6 6 -0.000026135 0.000096496 0.000148493 7 1 -0.000017594 -0.000022084 0.000067515 8 1 -0.000035147 0.000017165 0.000022165 9 1 -0.000035147 0.000017165 -0.000022165 10 1 0.000029740 -0.000017811 -0.000001493 11 1 -0.000017594 -0.000022084 -0.000067515 12 1 0.000029740 -0.000017811 0.000001493 13 1 0.000009365 0.000029397 0.000064777 14 1 0.000033902 -0.000009034 -0.000004868 15 1 0.000033902 -0.000009034 0.000004868 16 1 0.000009365 0.000029397 -0.000064777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148493 RMS 0.000055153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068441 RMS 0.000028665 Search for a local minimum. Step number 8 out of a maximum of 98 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 7 8 DE= -9.53D-07 DEPred=-3.75D-05 R= 2.54D-02 Trust test= 2.54D-02 RLast= 4.46D-02 DXMaxT set to 1.26D-01 ITU= -1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00665 0.01474 0.01519 0.02456 Eigenvalues --- 0.02795 0.04348 0.04616 0.05468 0.05902 Eigenvalues --- 0.06483 0.06692 0.06891 0.07056 0.07216 Eigenvalues --- 0.07924 0.07933 0.08275 0.08362 0.08899 Eigenvalues --- 0.09155 0.09831 0.14990 0.15009 0.15972 Eigenvalues --- 0.19357 0.19992 0.34603 0.36434 0.36448 Eigenvalues --- 0.36694 0.36697 0.36700 0.36735 0.36738 Eigenvalues --- 0.36738 0.36774 0.37829 0.43934 0.46548 Eigenvalues --- 0.49503 2.42488 Eigenvalue 1 is 5.59D-06 Eigenvector: R2 D5 D38 D17 D35 1 -0.64598 -0.27336 0.27336 0.23284 -0.23284 A5 A26 D6 D41 D18 1 0.16764 0.16764 -0.15110 0.15110 0.12937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.71610832D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26342 -0.35262 0.44472 -0.39830 0.04279 Iteration 1 RMS(Cart)= 0.00057474 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000156 ClnCor: largest displacement from symmetrization is 4.20D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63315 -0.00007 0.00009 -0.00027 -0.00018 2.63297 R2 4.16695 0.00002 0.00109 0.00063 0.00172 4.16866 R3 2.05411 0.00001 0.00000 0.00000 0.00000 2.05411 R4 2.05373 0.00004 0.00004 0.00003 0.00007 2.05380 R5 2.63324 -0.00003 -0.00006 -0.00017 -0.00023 2.63301 R6 2.06181 0.00003 0.00002 0.00005 0.00007 2.06188 R7 4.16585 -0.00003 0.00196 0.00016 0.00212 4.16797 R8 2.05410 0.00002 0.00000 0.00001 0.00001 2.05411 R9 2.05374 0.00003 0.00003 0.00003 0.00006 2.05379 R10 2.63324 -0.00003 -0.00006 -0.00017 -0.00023 2.63301 R11 2.05374 0.00003 0.00003 0.00003 0.00006 2.05379 R12 2.05410 0.00002 0.00000 0.00001 0.00001 2.05411 R13 2.63315 -0.00007 0.00009 -0.00027 -0.00018 2.63297 R14 2.06181 0.00003 0.00002 0.00005 0.00007 2.06188 R15 2.05373 0.00004 0.00004 0.00003 0.00007 2.05380 R16 2.05411 0.00001 0.00000 0.00000 0.00000 2.05411 A1 1.80716 -0.00003 -0.00015 -0.00037 -0.00052 1.80664 A2 2.08916 0.00004 0.00023 0.00022 0.00045 2.08961 A3 2.07540 0.00000 0.00007 0.00012 0.00018 2.07558 A4 1.78096 -0.00006 -0.00099 -0.00024 -0.00123 1.77973 A5 1.57943 0.00003 0.00008 0.00000 0.00008 1.57952 A6 1.99690 -0.00001 0.00026 -0.00002 0.00024 1.99714 A7 2.13332 0.00002 -0.00006 0.00024 0.00018 2.13350 A8 2.04479 -0.00001 0.00015 -0.00017 -0.00003 2.04476 A9 2.04476 -0.00001 0.00014 -0.00014 0.00000 2.04475 A10 1.80736 -0.00002 -0.00030 -0.00029 -0.00059 1.80677 A11 2.08907 0.00003 0.00027 0.00016 0.00043 2.08951 A12 2.07529 0.00000 0.00015 0.00017 0.00031 2.07560 A13 1.78100 -0.00006 -0.00101 -0.00026 -0.00127 1.77972 A14 1.57965 0.00004 -0.00009 0.00004 -0.00005 1.57960 A15 1.99685 -0.00001 0.00032 -0.00006 0.00025 1.99711 A16 1.80736 -0.00002 -0.00030 -0.00029 -0.00059 1.80677 A17 1.57965 0.00004 -0.00009 0.00004 -0.00005 1.57960 A18 1.78100 -0.00006 -0.00101 -0.00026 -0.00127 1.77972 A19 2.07529 0.00000 0.00015 0.00017 0.00031 2.07560 A20 2.08907 0.00003 0.00027 0.00016 0.00043 2.08951 A21 1.99685 -0.00001 0.00032 -0.00006 0.00025 1.99711 A22 2.13332 0.00002 -0.00006 0.00024 0.00018 2.13350 A23 2.04476 -0.00001 0.00014 -0.00014 0.00000 2.04475 A24 2.04479 -0.00001 0.00015 -0.00017 -0.00003 2.04476 A25 1.80716 -0.00003 -0.00015 -0.00037 -0.00052 1.80664 A26 1.57943 0.00003 0.00008 0.00000 0.00008 1.57952 A27 1.78096 -0.00006 -0.00099 -0.00024 -0.00123 1.77973 A28 2.07540 0.00000 0.00007 0.00012 0.00018 2.07558 A29 2.08916 0.00004 0.00023 0.00022 0.00045 2.08961 A30 1.99690 -0.00001 0.00026 -0.00002 0.00024 1.99714 D1 1.11872 0.00004 0.00055 0.00055 0.00110 1.11982 D2 -1.64607 0.00004 -0.00010 0.00076 0.00067 -1.64540 D3 3.08409 -0.00004 -0.00068 0.00009 -0.00059 3.08350 D4 0.31931 -0.00003 -0.00133 0.00031 -0.00103 0.31828 D5 -0.59575 0.00002 0.00052 0.00073 0.00125 -0.59450 D6 2.92265 0.00002 -0.00013 0.00095 0.00082 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09369 0.00000 -0.00007 -0.00007 -0.00014 -2.09382 D9 2.18031 0.00000 -0.00025 -0.00002 -0.00027 2.18005 D10 -2.18031 0.00000 0.00025 0.00002 0.00027 -2.18005 D11 2.00919 -0.00001 0.00018 -0.00005 0.00013 2.00932 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09369 0.00000 0.00007 0.00007 0.00014 2.09382 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00919 0.00001 -0.00018 0.00005 -0.00013 -2.00932 D16 -1.11882 -0.00004 -0.00048 -0.00059 -0.00106 -1.11988 D17 -3.08435 0.00003 0.00088 -0.00014 0.00074 -3.08361 D18 0.59600 -0.00001 -0.00071 -0.00066 -0.00138 0.59462 D19 1.64597 -0.00004 0.00018 -0.00081 -0.00063 1.64534 D20 -0.31956 0.00003 0.00153 -0.00036 0.00117 -0.31839 D21 -2.92240 -0.00001 -0.00006 -0.00088 -0.00095 -2.92335 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09366 0.00001 0.00008 0.00014 0.00022 2.09389 D24 -2.18032 0.00000 0.00028 0.00006 0.00033 -2.17999 D25 2.18032 0.00000 -0.00028 -0.00006 -0.00033 2.17999 D26 -2.00920 0.00001 -0.00019 0.00008 -0.00011 -2.00931 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09366 -0.00001 -0.00008 -0.00014 -0.00022 -2.09389 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00920 -0.00001 0.00019 -0.00008 0.00011 2.00931 D31 1.11882 0.00004 0.00048 0.00059 0.00106 1.11988 D32 -1.64597 0.00004 -0.00018 0.00081 0.00063 -1.64534 D33 -0.59600 0.00001 0.00071 0.00066 0.00138 -0.59462 D34 2.92240 0.00001 0.00006 0.00088 0.00095 2.92335 D35 3.08435 -0.00003 -0.00088 0.00014 -0.00074 3.08361 D36 0.31956 -0.00003 -0.00153 0.00036 -0.00117 0.31839 D37 -1.11872 -0.00004 -0.00055 -0.00055 -0.00110 -1.11982 D38 0.59575 -0.00002 -0.00052 -0.00073 -0.00125 0.59450 D39 -3.08409 0.00004 0.00068 -0.00009 0.00059 -3.08350 D40 1.64607 -0.00004 0.00010 -0.00076 -0.00067 1.64540 D41 -2.92265 -0.00002 0.00013 -0.00095 -0.00082 -2.92347 D42 -0.31931 0.00003 0.00133 -0.00031 0.00103 -0.31828 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002151 0.001800 NO RMS Displacement 0.000575 0.001200 YES Predicted change in Energy=-3.098214D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379219 -1.172999 -1.102981 2 6 0 -0.369995 0.181705 -1.428543 3 6 0 0.696392 1.017214 -1.102798 4 6 0 0.696392 1.017214 1.102798 5 6 0 -0.369995 0.181705 1.428543 6 6 0 -0.379219 -1.172999 1.102981 7 1 0 -1.255370 -1.775552 -1.328437 8 1 0 -1.334914 0.655591 -1.615266 9 1 0 -1.334914 0.655591 1.615266 10 1 0 0.558555 -1.722250 1.112457 11 1 0 -1.255370 -1.775552 1.328437 12 1 0 0.558555 -1.722250 -1.112457 13 1 0 0.637513 2.078935 -1.328252 14 1 0 1.704387 0.610969 -1.112366 15 1 0 1.704387 0.610969 1.112366 16 1 0 0.637513 2.078935 1.328252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393305 0.000000 3 C 2.440077 1.393329 0.000000 4 C 3.289291 2.871052 2.205595 0.000000 5 C 2.871223 2.857085 2.871052 1.393329 0.000000 6 C 2.205962 2.871223 3.289291 2.440077 1.393305 7 H 1.086987 2.150526 3.414649 4.185668 3.495093 8 H 2.125919 1.091102 2.125935 3.412455 3.228066 9 H 3.412618 3.228066 3.412455 2.125935 1.091102 10 H 2.467642 3.308160 3.525764 2.742947 2.141765 11 H 2.653771 3.495093 4.185668 3.414649 2.150526 12 H 1.086823 2.141765 2.742947 3.525764 3.308160 13 H 3.414611 2.150491 1.086990 2.653435 3.494920 14 H 2.742999 2.141797 1.086821 2.467395 3.308102 15 H 3.525864 3.308102 2.467395 1.086821 2.141797 16 H 4.185655 3.494920 2.653435 1.086990 2.150491 6 7 8 9 10 6 C 0.000000 7 H 2.653771 0.000000 8 H 3.412618 2.449296 0.000000 9 H 2.125919 3.818660 3.230532 0.000000 10 H 1.086823 3.041566 4.084094 3.080936 0.000000 11 H 1.086987 2.656874 3.818660 2.449296 1.827515 12 H 2.467642 1.827515 3.080936 4.084094 2.224913 13 H 4.185655 4.294190 2.449235 3.818465 4.517997 14 H 3.525864 3.808192 3.080950 4.084032 3.421502 15 H 2.742999 4.518092 4.084032 3.080950 2.599393 16 H 3.414611 5.049561 3.818465 2.449235 3.808124 11 12 13 14 15 11 H 0.000000 12 H 3.041566 0.000000 13 H 5.049561 3.808124 0.000000 14 H 4.518092 2.599393 1.827498 0.000000 15 H 3.808192 3.421502 3.041341 2.224731 0.000000 16 H 4.294190 4.517997 2.656504 3.041341 1.827498 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370928 1.175692 1.102981 2 6 0 -0.370928 -0.179044 1.428543 3 6 0 0.689745 -1.021795 1.102798 4 6 0 0.689745 -1.021795 -1.102798 5 6 0 -0.370928 -0.179044 -1.428543 6 6 0 -0.370928 1.175692 -1.102981 7 1 0 -1.242956 1.784196 1.328437 8 1 0 -1.339052 -0.646349 1.615266 9 1 0 -1.339052 -0.646349 -1.615266 10 1 0 0.570563 1.718545 -1.112457 11 1 0 -1.242956 1.784196 -1.328437 12 1 0 0.570563 1.718545 1.112457 13 1 0 0.623638 -2.083090 1.328252 14 1 0 1.700482 -0.622422 1.112366 15 1 0 1.700482 -0.622422 -1.112366 16 1 0 0.623638 -2.083090 -1.328252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4427701 3.5681718 2.2809445 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.1623059258 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Chair and Boat\6-31g\boat.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000084 Ang= -0.01 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543078078 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014232 0.000032672 -0.000051381 2 6 0.000018475 -0.000032079 0.000006269 3 6 -0.000018665 0.000005259 -0.000007990 4 6 -0.000018665 0.000005259 0.000007990 5 6 0.000018475 -0.000032079 -0.000006269 6 6 -0.000014232 0.000032672 0.000051381 7 1 0.000001725 -0.000004070 0.000016404 8 1 -0.000010702 0.000007797 0.000021656 9 1 -0.000010702 0.000007797 -0.000021656 10 1 0.000004760 -0.000007693 0.000003153 11 1 0.000001725 -0.000004070 -0.000016404 12 1 0.000004760 -0.000007693 -0.000003153 13 1 0.000009226 0.000000226 0.000014296 14 1 0.000009413 -0.000002112 -0.000011017 15 1 0.000009413 -0.000002112 0.000011017 16 1 0.000009226 0.000000226 -0.000014296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051381 RMS 0.000017426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023649 RMS 0.000009973 Search for a local minimum. Step number 9 out of a maximum of 98 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 7 8 9 DE= -7.11D-07 DEPred=-3.10D-07 R= 2.29D+00 Trust test= 2.29D+00 RLast= 6.34D-03 DXMaxT set to 1.26D-01 ITU= 0 -1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00665 0.01463 0.01521 0.02248 Eigenvalues --- 0.02456 0.04348 0.04608 0.05438 0.05470 Eigenvalues --- 0.06482 0.06689 0.06887 0.06979 0.07224 Eigenvalues --- 0.07818 0.07927 0.08278 0.08360 0.08895 Eigenvalues --- 0.09405 0.09763 0.11302 0.15005 0.15012 Eigenvalues --- 0.15963 0.19353 0.24958 0.36434 0.36471 Eigenvalues --- 0.36693 0.36697 0.36700 0.36734 0.36735 Eigenvalues --- 0.36738 0.36788 0.38093 0.43934 0.44561 Eigenvalues --- 0.46548 0.59071 Eigenvalue 1 is 1.43D-06 Eigenvector: R2 D38 D5 D17 D35 1 -0.70227 0.27875 -0.27875 0.19157 -0.19157 D41 D6 A5 A26 D33 1 0.17599 -0.17599 0.15012 0.15012 -0.12555 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.93905447D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.56958 -0.61727 0.11448 -0.16858 0.10180 Iteration 1 RMS(Cart)= 0.00037383 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000043 ClnCor: largest displacement from symmetrization is 1.02D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63297 -0.00002 -0.00005 0.00005 -0.00001 2.63296 R2 4.16866 0.00002 0.00004 0.00019 0.00022 4.16889 R3 2.05411 0.00000 0.00000 -0.00001 -0.00002 2.05409 R4 2.05380 0.00001 0.00003 0.00001 0.00004 2.05384 R5 2.63301 0.00000 -0.00017 0.00004 -0.00013 2.63288 R6 2.06188 0.00001 0.00003 0.00001 0.00004 2.06192 R7 4.16797 0.00000 0.00112 0.00020 0.00132 4.16929 R8 2.05411 0.00000 0.00000 -0.00002 -0.00002 2.05409 R9 2.05379 0.00001 0.00002 0.00001 0.00003 2.05383 R10 2.63301 0.00000 -0.00017 0.00004 -0.00013 2.63288 R11 2.05379 0.00001 0.00002 0.00001 0.00003 2.05383 R12 2.05411 0.00000 0.00000 -0.00002 -0.00002 2.05409 R13 2.63297 -0.00002 -0.00005 0.00005 -0.00001 2.63296 R14 2.06188 0.00001 0.00003 0.00001 0.00004 2.06192 R15 2.05380 0.00001 0.00003 0.00001 0.00004 2.05384 R16 2.05411 0.00000 0.00000 -0.00001 -0.00002 2.05409 A1 1.80664 -0.00001 -0.00013 -0.00002 -0.00015 1.80649 A2 2.08961 0.00001 0.00017 -0.00002 0.00015 2.08975 A3 2.07558 0.00000 0.00003 0.00003 0.00006 2.07564 A4 1.77973 -0.00002 -0.00053 -0.00001 -0.00054 1.77918 A5 1.57952 0.00002 0.00018 0.00010 0.00029 1.57980 A6 1.99714 0.00000 0.00005 -0.00004 0.00001 1.99715 A7 2.13350 0.00001 0.00007 -0.00001 0.00007 2.13357 A8 2.04476 -0.00001 -0.00004 -0.00001 -0.00005 2.04471 A9 2.04475 -0.00001 -0.00002 -0.00005 -0.00007 2.04469 A10 1.80677 -0.00001 -0.00033 -0.00003 -0.00035 1.80642 A11 2.08951 0.00001 0.00022 0.00001 0.00023 2.08973 A12 2.07560 0.00000 0.00016 -0.00002 0.00013 2.07574 A13 1.77972 -0.00002 -0.00055 0.00000 -0.00056 1.77917 A14 1.57960 0.00002 -0.00004 0.00013 0.00009 1.57969 A15 1.99711 -0.00001 0.00010 -0.00003 0.00007 1.99718 A16 1.80677 -0.00001 -0.00033 -0.00003 -0.00035 1.80642 A17 1.57960 0.00002 -0.00004 0.00013 0.00009 1.57969 A18 1.77972 -0.00002 -0.00055 0.00000 -0.00056 1.77917 A19 2.07560 0.00000 0.00016 -0.00002 0.00013 2.07574 A20 2.08951 0.00001 0.00022 0.00001 0.00023 2.08973 A21 1.99711 -0.00001 0.00010 -0.00003 0.00007 1.99718 A22 2.13350 0.00001 0.00007 -0.00001 0.00007 2.13357 A23 2.04475 -0.00001 -0.00002 -0.00005 -0.00007 2.04469 A24 2.04476 -0.00001 -0.00004 -0.00001 -0.00005 2.04471 A25 1.80664 -0.00001 -0.00013 -0.00002 -0.00015 1.80649 A26 1.57952 0.00002 0.00018 0.00010 0.00029 1.57980 A27 1.77973 -0.00002 -0.00053 -0.00001 -0.00054 1.77918 A28 2.07558 0.00000 0.00003 0.00003 0.00006 2.07564 A29 2.08961 0.00001 0.00017 -0.00002 0.00015 2.08975 A30 1.99714 0.00000 0.00005 -0.00004 0.00001 1.99715 D1 1.11982 0.00001 0.00049 0.00006 0.00055 1.12037 D2 -1.64540 0.00002 0.00046 0.00026 0.00072 -1.64468 D3 3.08350 -0.00001 -0.00018 0.00002 -0.00017 3.08334 D4 0.31828 0.00000 -0.00021 0.00022 0.00001 0.31829 D5 -0.59450 0.00000 0.00034 -0.00006 0.00028 -0.59422 D6 2.92347 0.00001 0.00031 0.00014 0.00045 2.92392 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09382 0.00000 -0.00007 -0.00006 -0.00012 -2.09394 D9 2.18005 0.00000 -0.00010 -0.00004 -0.00014 2.17991 D10 -2.18005 0.00000 0.00010 0.00004 0.00014 -2.17991 D11 2.00932 0.00000 0.00004 -0.00002 0.00002 2.00934 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09382 0.00000 0.00007 0.00006 0.00012 2.09394 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00932 0.00000 -0.00004 0.00002 -0.00002 -2.00934 D16 -1.11988 -0.00002 -0.00039 -0.00006 -0.00045 -1.12033 D17 -3.08361 0.00001 0.00043 -0.00004 0.00039 -3.08322 D18 0.59462 0.00000 -0.00058 0.00008 -0.00050 0.59411 D19 1.64534 -0.00002 -0.00037 -0.00025 -0.00062 1.64472 D20 -0.31839 0.00000 0.00045 -0.00023 0.00022 -0.31817 D21 -2.92335 0.00000 -0.00056 -0.00012 -0.00067 -2.92402 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09389 0.00000 0.00011 0.00001 0.00011 2.09400 D24 -2.17999 0.00000 0.00014 0.00000 0.00015 -2.17985 D25 2.17999 0.00000 -0.00014 0.00000 -0.00015 2.17985 D26 -2.00931 0.00000 -0.00004 0.00000 -0.00003 -2.00934 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09389 0.00000 -0.00011 -0.00001 -0.00011 -2.09400 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00931 0.00000 0.00004 0.00000 0.00003 2.00934 D31 1.11988 0.00002 0.00039 0.00006 0.00045 1.12033 D32 -1.64534 0.00002 0.00037 0.00025 0.00062 -1.64472 D33 -0.59462 0.00000 0.00058 -0.00008 0.00050 -0.59411 D34 2.92335 0.00000 0.00056 0.00012 0.00067 2.92402 D35 3.08361 -0.00001 -0.00043 0.00004 -0.00039 3.08322 D36 0.31839 0.00000 -0.00045 0.00023 -0.00022 0.31817 D37 -1.11982 -0.00001 -0.00049 -0.00006 -0.00055 -1.12037 D38 0.59450 0.00000 -0.00034 0.00006 -0.00028 0.59422 D39 -3.08350 0.00001 0.00018 -0.00002 0.00017 -3.08334 D40 1.64540 -0.00002 -0.00046 -0.00026 -0.00072 1.64468 D41 -2.92347 -0.00001 -0.00031 -0.00014 -0.00045 -2.92392 D42 -0.31828 0.00000 0.00021 -0.00022 -0.00001 -0.31829 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001711 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-4.872490D-08 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) 2.206 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2056 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3933 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -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) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.5127 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7256 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9222 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9708 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.4996 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4275 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2406 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1562 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1558 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.5202 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.72 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9233 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9707 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5044 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4258 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.5202 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5044 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9707 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9233 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.72 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4258 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2406 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1558 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1562 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.5127 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.4996 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9708 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9222 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7256 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4275 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1608 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2747 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6716 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2361 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0623 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5023 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9672 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.9075 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.9075 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1253 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9672 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1253 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1645 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6778 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0691 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.271 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2422 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.4953 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9709 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.9044 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.9044 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1247 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9709 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1247 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1645 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.271 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0691 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.4953 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6778 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2422 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1608 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0623 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6716 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2747 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5023 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2361 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379219 -1.172999 -1.102981 2 6 0 -0.369995 0.181705 -1.428543 3 6 0 0.696392 1.017214 -1.102798 4 6 0 0.696392 1.017214 1.102798 5 6 0 -0.369995 0.181705 1.428543 6 6 0 -0.379219 -1.172999 1.102981 7 1 0 -1.255370 -1.775552 -1.328437 8 1 0 -1.334914 0.655591 -1.615266 9 1 0 -1.334914 0.655591 1.615266 10 1 0 0.558555 -1.722250 1.112457 11 1 0 -1.255370 -1.775552 1.328437 12 1 0 0.558555 -1.722250 -1.112457 13 1 0 0.637513 2.078935 -1.328252 14 1 0 1.704387 0.610969 -1.112366 15 1 0 1.704387 0.610969 1.112366 16 1 0 0.637513 2.078935 1.328252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393305 0.000000 3 C 2.440077 1.393329 0.000000 4 C 3.289291 2.871052 2.205595 0.000000 5 C 2.871223 2.857085 2.871052 1.393329 0.000000 6 C 2.205962 2.871223 3.289291 2.440077 1.393305 7 H 1.086987 2.150526 3.414649 4.185668 3.495093 8 H 2.125919 1.091102 2.125935 3.412455 3.228066 9 H 3.412618 3.228066 3.412455 2.125935 1.091102 10 H 2.467642 3.308160 3.525764 2.742947 2.141765 11 H 2.653771 3.495093 4.185668 3.414649 2.150526 12 H 1.086823 2.141765 2.742947 3.525764 3.308160 13 H 3.414611 2.150491 1.086990 2.653435 3.494920 14 H 2.742999 2.141797 1.086821 2.467395 3.308102 15 H 3.525864 3.308102 2.467395 1.086821 2.141797 16 H 4.185655 3.494920 2.653435 1.086990 2.150491 6 7 8 9 10 6 C 0.000000 7 H 2.653771 0.000000 8 H 3.412618 2.449296 0.000000 9 H 2.125919 3.818660 3.230532 0.000000 10 H 1.086823 3.041566 4.084094 3.080936 0.000000 11 H 1.086987 2.656874 3.818660 2.449296 1.827515 12 H 2.467642 1.827515 3.080936 4.084094 2.224913 13 H 4.185655 4.294190 2.449235 3.818465 4.517997 14 H 3.525864 3.808192 3.080950 4.084032 3.421502 15 H 2.742999 4.518092 4.084032 3.080950 2.599393 16 H 3.414611 5.049561 3.818465 2.449235 3.808124 11 12 13 14 15 11 H 0.000000 12 H 3.041566 0.000000 13 H 5.049561 3.808124 0.000000 14 H 4.518092 2.599393 1.827498 0.000000 15 H 3.808192 3.421502 3.041341 2.224731 0.000000 16 H 4.294190 4.517997 2.656504 3.041341 1.827498 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370928 1.175692 1.102981 2 6 0 -0.370928 -0.179044 1.428543 3 6 0 0.689745 -1.021795 1.102798 4 6 0 0.689745 -1.021795 -1.102798 5 6 0 -0.370928 -0.179044 -1.428543 6 6 0 -0.370928 1.175692 -1.102981 7 1 0 -1.242956 1.784196 1.328437 8 1 0 -1.339052 -0.646349 1.615266 9 1 0 -1.339052 -0.646349 -1.615266 10 1 0 0.570563 1.718545 -1.112457 11 1 0 -1.242956 1.784196 -1.328437 12 1 0 0.570563 1.718545 1.112457 13 1 0 0.623638 -2.083090 1.328252 14 1 0 1.700482 -0.622422 1.112366 15 1 0 1.700482 -0.622422 -1.112366 16 1 0 0.623638 -2.083090 -1.328252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4427701 3.5681718 2.2809445 ********************************************************************** 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 -10.18442 -10.18442 -10.17264 Alpha occ. eigenvalues -- -10.17262 -0.79551 -0.75755 -0.68440 -0.63883 Alpha occ. eigenvalues -- -0.56264 -0.52544 -0.47616 -0.44912 -0.43520 Alpha occ. eigenvalues -- -0.39878 -0.37905 -0.36761 -0.35430 -0.34040 Alpha occ. eigenvalues -- -0.33399 -0.22874 -0.21269 Alpha virt. eigenvalues -- 0.00168 0.00857 0.09663 0.11577 0.12931 Alpha virt. eigenvalues -- 0.13499 0.14035 0.17729 0.18739 0.19109 Alpha virt. eigenvalues -- 0.19582 0.23223 0.23476 0.26870 0.32834 Alpha virt. eigenvalues -- 0.36270 0.40846 0.48514 0.49965 0.54641 Alpha virt. eigenvalues -- 0.55115 0.55851 0.58264 0.60951 0.62012 Alpha virt. eigenvalues -- 0.64530 0.64803 0.67157 0.70486 0.72829 Alpha virt. eigenvalues -- 0.78191 0.79552 0.83969 0.85399 0.87103 Alpha virt. eigenvalues -- 0.87700 0.88165 0.89967 0.91144 0.92630 Alpha virt. eigenvalues -- 0.94178 0.95475 0.98044 1.01370 1.09343 Alpha virt. eigenvalues -- 1.13664 1.21506 1.21859 1.27770 1.42534 Alpha virt. eigenvalues -- 1.52990 1.53124 1.53242 1.60716 1.64514 Alpha virt. eigenvalues -- 1.73588 1.78163 1.81269 1.86667 1.89448 Alpha virt. eigenvalues -- 1.96354 2.01957 2.05472 2.05778 2.06469 Alpha virt. eigenvalues -- 2.07124 2.13728 2.17958 2.25912 2.25956 Alpha virt. eigenvalues -- 2.30144 2.31327 2.35450 2.50888 2.51898 Alpha virt. eigenvalues -- 2.56680 2.58134 2.76022 2.81149 2.85057 Alpha virt. eigenvalues -- 2.89303 4.11758 4.27095 4.29070 4.38725 Alpha virt. eigenvalues -- 4.42737 4.53541 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092692 0.566535 -0.042805 -0.021219 -0.023341 0.107719 2 C 0.566535 4.724037 0.566439 -0.023356 -0.041586 -0.023341 3 C -0.042805 0.566439 5.092726 0.107832 -0.023356 -0.021219 4 C -0.021219 -0.023356 0.107832 5.092726 0.566439 -0.042805 5 C -0.023341 -0.041586 -0.023356 0.566439 4.724037 0.566535 6 C 0.107719 -0.023341 -0.021219 -0.042805 0.566535 5.092692 7 H 0.364834 -0.025874 0.005212 0.000207 0.000375 -0.007191 8 H -0.054227 0.377119 -0.054229 0.000339 -0.001131 0.000339 9 H 0.000339 -0.001131 0.000339 -0.054229 0.377119 -0.054227 10 H -0.013150 -0.001344 0.001186 -0.008941 -0.035410 0.370477 11 H -0.007191 0.000375 0.000207 0.005212 -0.025874 0.364834 12 H 0.370477 -0.035410 -0.008941 0.001186 -0.001344 -0.013150 13 H 0.005212 -0.025877 0.364831 -0.007205 0.000376 0.000207 14 H -0.008940 -0.035404 0.370478 -0.013163 -0.001344 0.001186 15 H 0.001186 -0.001344 -0.013163 0.370478 -0.035404 -0.008940 16 H 0.000207 0.000376 -0.007205 0.364831 -0.025877 0.005212 7 8 9 10 11 12 1 C 0.364834 -0.054227 0.000339 -0.013150 -0.007191 0.370477 2 C -0.025874 0.377119 -0.001131 -0.001344 0.000375 -0.035410 3 C 0.005212 -0.054229 0.000339 0.001186 0.000207 -0.008941 4 C 0.000207 0.000339 -0.054229 -0.008941 0.005212 0.001186 5 C 0.000375 -0.001131 0.377119 -0.035410 -0.025874 -0.001344 6 C -0.007191 0.000339 -0.054227 0.370477 0.364834 -0.013150 7 H 0.567525 -0.007032 0.000054 0.000864 -0.001475 -0.041528 8 H -0.007032 0.617603 -0.000316 -0.000052 0.000054 0.005750 9 H 0.000054 -0.000316 0.617603 0.005750 -0.007032 -0.000052 10 H 0.000864 -0.000052 0.005750 0.575658 -0.041528 -0.003876 11 H -0.001475 0.000054 -0.007032 -0.041528 0.567525 0.000864 12 H -0.041528 0.005750 -0.000052 -0.003876 0.000864 0.575658 13 H -0.000208 -0.007032 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005750 -0.000052 -0.000175 -0.000008 0.005005 15 H -0.000008 -0.000052 0.005750 0.005005 -0.000054 -0.000175 16 H -0.000002 0.000054 -0.007032 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008940 0.001186 0.000207 2 C -0.025877 -0.035404 -0.001344 0.000376 3 C 0.364831 0.370478 -0.013163 -0.007205 4 C -0.007205 -0.013163 0.370478 0.364831 5 C 0.000376 -0.001344 -0.035404 -0.025877 6 C 0.000207 0.001186 -0.008940 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007032 0.005750 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005750 -0.007032 10 H -0.000008 -0.000175 0.005005 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005005 -0.000175 -0.000008 13 H 0.567538 -0.041524 0.000865 -0.001477 14 H -0.041524 0.575653 -0.003881 0.000865 15 H 0.000865 -0.003881 0.575653 -0.041524 16 H -0.001477 0.000865 -0.041524 0.567538 Mulliken charges: 1 1 C -0.338328 2 C -0.020213 3 C -0.338329 4 C -0.338329 5 C -0.020213 6 C -0.338328 7 H 0.144300 8 H 0.117062 9 H 0.117062 10 H 0.145598 11 H 0.144300 12 H 0.145598 13 H 0.144303 14 H 0.145608 15 H 0.145608 16 H 0.144303 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048431 2 C 0.096849 3 C -0.048418 4 C -0.048418 5 C 0.096849 6 C -0.048431 Electronic spatial extent (au): = 605.4192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0555 Y= 0.0266 Z= 0.0000 Tot= 0.0615 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6042 YY= -35.5779 ZZ= -42.4855 XY= -0.0165 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2850 YY= 2.3113 ZZ= -4.5963 XY= -0.0165 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0976 YYY= -1.5349 ZZZ= 0.0000 XYY= -0.3972 XXY= 1.3910 XXZ= 0.0000 XZZ= -2.2819 YZZ= -1.1014 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.3804 YYYY= -277.8818 ZZZZ= -436.0039 XXXY= 44.8292 XXXZ= 0.0000 YYYX= 42.9543 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.0869 XXZZ= -86.6413 YYZZ= -111.8056 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.8348 N-N= 2.251623059258D+02 E-N=-9.924722058640D+02 KE= 2.321695552434D+02 Symmetry A' KE= 1.160487725728D+02 Symmetry A" KE= 1.161207826706D+02 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RB3LYP|6-31G(d)|C6H10|DSB113|10-Ma r-2016|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,-0.3792188457,-1.1729994737,-1.10298090 26|C,-0.3699946786,0.1817048513,-1.4285425062|C,0.6963919601,1.0172140 587,-1.1027976913|C,0.6963919601,1.0172140587,1.1027976913|C,-0.369994 6786,0.1817048513,1.4285425062|C,-0.3792188457,-1.1729994737,1.1029809 026|H,-1.2553697093,-1.7755516057,-1.3284369658|H,-1.3349144283,0.6555 907447,-1.6152658802|H,-1.3349144283,0.6555907447,1.6152658802|H,0.558 5545288,-1.7222500036,1.1124567301|H,-1.2553697093,-1.7755516057,1.328 4369658|H,0.5585545288,-1.7222500036,-1.1124567301|H,0.6375126669,2.07 89346182,-1.3282519453|H,1.7043867082,0.6109691226,-1.1123656479|H,1.7 043867082,0.6109691226,1.1123656479|H,0.6375126669,2.0789346182,1.3282 519453||Version=EM64W-G09RevD.01|State=1-A'|HF=-234.5430781|RMSD=2.912 e-009|RMSF=1.743e-005|Dipole=0.0217592,-0.0106077,0.|Quadrupole=1.6990 254,1.7182078,-3.4172332,0.0123879,0.,0.|PG=CS [X(C6H10)]||@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 2 minutes 15.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 10 21:53:21 2016.