Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4528. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\TS Act ivation Energies\Boat TS_6-31.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq 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 -0.69189 1.00418 1.06995 C 0.37168 0.18251 1.38976 C 0.37168 -1.16147 1.06997 C 0.37168 -1.16147 -1.06997 C 0.37168 0.18251 -1.38976 C -0.69189 1.00418 -1.06995 H -0.63075 2.05648 1.27552 H 1.32451 0.65052 1.56777 H 1.32451 0.65052 -1.56777 H -1.68638 0.59891 -1.09617 H -0.63075 2.05648 -1.27552 H -1.68638 0.59891 1.09617 H 1.24121 -1.75691 1.27661 H -0.55734 -1.70025 1.09591 H -0.55734 -1.70025 -1.09591 H 1.24121 -1.75691 -1.27661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 estimate D2E/DX2 ! ! R2 R(1,6) 2.1399 estimate D2E/DX2 ! ! R3 R(1,7) 1.0739 estimate D2E/DX2 ! ! R4 R(1,12) 1.0742 estimate D2E/DX2 ! ! R5 R(2,3) 1.3815 estimate D2E/DX2 ! ! R6 R(2,8) 1.0764 estimate D2E/DX2 ! ! R7 R(3,4) 2.1399 estimate D2E/DX2 ! ! R8 R(3,13) 1.0739 estimate D2E/DX2 ! ! R9 R(3,14) 1.0743 estimate D2E/DX2 ! ! R10 R(4,5) 1.3815 estimate D2E/DX2 ! ! R11 R(4,15) 1.0743 estimate D2E/DX2 ! ! R12 R(4,16) 1.0739 estimate D2E/DX2 ! ! R13 R(5,6) 1.3815 estimate D2E/DX2 ! ! R14 R(5,9) 1.0764 estimate D2E/DX2 ! ! R15 R(6,10) 1.0742 estimate D2E/DX2 ! ! R16 R(6,11) 1.0739 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.3851 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.6458 estimate D2E/DX2 ! ! A3 A(2,1,12) 118.8606 estimate D2E/DX2 ! ! A4 A(6,1,7) 101.0356 estimate D2E/DX2 ! ! A5 A(6,1,12) 91.3988 estimate D2E/DX2 ! ! A6 A(7,1,12) 114.6895 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.6695 estimate D2E/DX2 ! ! A8 A(1,2,8) 117.4626 estimate D2E/DX2 ! ! A9 A(3,2,8) 117.4689 estimate D2E/DX2 ! ! A10 A(2,3,4) 103.3841 estimate D2E/DX2 ! ! A11 A(2,3,13) 119.6595 estimate D2E/DX2 ! ! A12 A(2,3,14) 118.8373 estimate D2E/DX2 ! ! A13 A(4,3,13) 101.0933 estimate D2E/DX2 ! ! A14 A(4,3,14) 91.3832 estimate D2E/DX2 ! ! A15 A(13,3,14) 114.6764 estimate D2E/DX2 ! ! A16 A(3,4,5) 103.3841 estimate D2E/DX2 ! ! A17 A(3,4,15) 91.3832 estimate D2E/DX2 ! ! A18 A(3,4,16) 101.0933 estimate D2E/DX2 ! ! A19 A(5,4,15) 118.8373 estimate D2E/DX2 ! ! A20 A(5,4,16) 119.6595 estimate D2E/DX2 ! ! A21 A(15,4,16) 114.6764 estimate D2E/DX2 ! ! A22 A(4,5,6) 121.6695 estimate D2E/DX2 ! ! A23 A(4,5,9) 117.4689 estimate D2E/DX2 ! ! A24 A(6,5,9) 117.4626 estimate D2E/DX2 ! ! A25 A(1,6,5) 103.3851 estimate D2E/DX2 ! ! A26 A(1,6,10) 91.3988 estimate D2E/DX2 ! ! A27 A(1,6,11) 101.0356 estimate D2E/DX2 ! ! A28 A(5,6,10) 118.8606 estimate D2E/DX2 ! ! A29 A(5,6,11) 119.6458 estimate D2E/DX2 ! ! A30 A(10,6,11) 114.6895 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -64.763 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 93.8937 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -175.9757 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -17.319 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 34.4323 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -166.911 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 120.1402 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -124.3631 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 124.3631 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -115.4967 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -120.1402 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 115.4967 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 64.7625 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 176.0528 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -34.4059 estimate D2E/DX2 ! ! D19 D(8,2,3,4) -93.893 estimate D2E/DX2 ! ! D20 D(8,2,3,13) 17.3974 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 166.9387 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -120.1112 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 124.4022 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -124.4022 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 115.4866 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 120.1112 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -115.4866 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -64.7625 estimate D2E/DX2 ! ! D32 D(3,4,5,9) 93.893 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 34.4059 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -166.9387 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -176.0528 estimate D2E/DX2 ! ! D36 D(16,4,5,9) -17.3974 estimate D2E/DX2 ! ! D37 D(4,5,6,1) 64.763 estimate D2E/DX2 ! ! D38 D(4,5,6,10) -34.4323 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 175.9757 estimate D2E/DX2 ! ! D40 D(9,5,6,1) -93.8937 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 166.911 estimate D2E/DX2 ! ! D42 D(9,5,6,11) 17.319 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 -0.691892 1.004177 1.069945 2 6 0 0.371675 0.182506 1.389761 3 6 0 0.371675 -1.161475 1.069974 4 6 0 0.371675 -1.161475 -1.069974 5 6 0 0.371675 0.182506 -1.389761 6 6 0 -0.691892 1.004177 -1.069945 7 1 0 -0.630753 2.056479 1.275518 8 1 0 1.324511 0.650517 1.567770 9 1 0 1.324511 0.650517 -1.567770 10 1 0 -1.686383 0.598909 -1.096169 11 1 0 -0.630753 2.056479 -1.275518 12 1 0 -1.686383 0.598909 1.096169 13 1 0 1.241214 -1.756909 1.276607 14 1 0 -0.557339 -1.700248 1.095905 15 1 0 -0.557339 -1.700248 -1.095905 16 1 0 1.241214 -1.756909 -1.276607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381521 0.000000 3 C 2.412721 1.381502 0.000000 4 C 3.224977 2.802959 2.139948 0.000000 5 C 2.802940 2.779522 2.802959 1.381502 0.000000 6 C 2.139891 2.802940 3.224977 2.412721 1.381521 7 H 1.073935 2.128306 3.376734 4.106266 3.408863 8 H 2.106843 1.076391 2.106896 3.338997 3.142279 9 H 3.338937 3.142279 3.338997 2.106896 1.076391 10 H 2.417707 3.254050 3.467957 2.708365 2.120186 11 H 2.571434 3.408863 4.106266 3.376734 2.128306 12 H 1.074217 2.120186 2.708365 3.467957 3.254050 13 H 3.376863 2.128435 1.073936 2.572369 3.409831 14 H 2.707895 2.119949 1.074252 2.417514 3.253670 15 H 3.467410 3.253670 2.417514 1.074252 2.119949 16 H 4.106922 3.409831 2.572369 1.073936 2.128435 6 7 8 9 10 6 C 0.000000 7 H 2.571434 0.000000 8 H 3.338937 2.425943 0.000000 9 H 2.106843 3.726134 3.135540 0.000000 10 H 1.074217 2.977207 4.020537 3.048041 0.000000 11 H 1.073935 2.551035 3.726134 2.425943 1.808599 12 H 2.417707 1.808599 3.048041 4.020537 2.192338 13 H 4.106922 4.248081 2.426399 3.727347 4.444184 14 H 3.467410 3.761735 3.047969 4.020276 3.371358 15 H 2.707895 4.443201 4.020276 3.047969 2.561418 16 H 3.376863 4.955757 3.727347 2.426399 3.762082 11 12 13 14 15 11 H 0.000000 12 H 2.977207 0.000000 13 H 4.955757 3.762082 0.000000 14 H 4.443201 2.561418 1.808496 0.000000 15 H 3.761735 3.371358 2.977720 2.191810 0.000000 16 H 4.248081 4.444184 2.553213 2.977720 1.808496 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 0.691892 -1.004177 1.069945 2 6 0 -0.371675 -0.182506 1.389761 3 6 0 -0.371675 1.161475 1.069974 4 6 0 -0.371675 1.161475 -1.069974 5 6 0 -0.371675 -0.182506 -1.389761 6 6 0 0.691892 -1.004177 -1.069945 7 1 0 0.630753 -2.056479 1.275518 8 1 0 -1.324511 -0.650517 1.567770 9 1 0 -1.324511 -0.650517 -1.567770 10 1 0 1.686383 -0.598909 -1.096169 11 1 0 0.630753 -2.056479 -1.275518 12 1 0 1.686383 -0.598909 1.096169 13 1 0 -1.241214 1.756909 1.276607 14 1 0 0.557339 1.700248 1.095905 15 1 0 0.557339 1.700248 -1.095905 16 1 0 -1.241214 1.756909 -1.276607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349044 3.7587328 2.3802574 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 228.8300281246 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) = -234.540465495 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0087 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.17905 -10.17905 -10.17904 -10.17904 -10.16595 Alpha occ. eigenvalues -- -10.16592 -0.80357 -0.75958 -0.69097 -0.63891 Alpha occ. eigenvalues -- -0.56784 -0.52635 -0.48257 -0.45114 -0.43953 Alpha occ. eigenvalues -- -0.39940 -0.38162 -0.37381 -0.35301 -0.34424 Alpha occ. eigenvalues -- -0.33464 -0.23462 -0.20689 Alpha virt. eigenvalues -- 0.00095 0.02222 0.09752 0.11803 0.13197 Alpha virt. eigenvalues -- 0.14517 0.14695 0.17900 0.18951 0.19805 Alpha virt. eigenvalues -- 0.20298 0.23934 0.24203 0.26940 0.33062 Alpha virt. eigenvalues -- 0.36953 0.41457 0.48177 0.50550 0.54230 Alpha virt. eigenvalues -- 0.55706 0.55981 0.57932 0.61240 0.62067 Alpha virt. eigenvalues -- 0.64043 0.64994 0.67851 0.72206 0.74161 Alpha virt. eigenvalues -- 0.78740 0.80553 0.84664 0.86286 0.88310 Alpha virt. eigenvalues -- 0.88548 0.89226 0.90478 0.91760 0.93642 Alpha virt. eigenvalues -- 0.95248 0.96988 0.99366 1.02552 1.13161 Alpha virt. eigenvalues -- 1.15343 1.22142 1.24559 1.29299 1.42458 Alpha virt. eigenvalues -- 1.52157 1.55513 1.56337 1.63385 1.66360 Alpha virt. eigenvalues -- 1.73483 1.77621 1.82363 1.86825 1.91885 Alpha virt. eigenvalues -- 1.97191 2.03264 2.05889 2.07522 2.10069 Alpha virt. eigenvalues -- 2.10204 2.17885 2.19780 2.27042 2.27189 Alpha virt. eigenvalues -- 2.32429 2.33678 2.38862 2.52110 2.53136 Alpha virt. eigenvalues -- 2.59524 2.60997 2.77418 2.82974 2.87281 Alpha virt. eigenvalues -- 2.92558 4.14224 4.27743 4.31846 4.40363 Alpha virt. eigenvalues -- 4.43177 4.54715 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096640 0.575857 -0.041894 -0.025137 -0.029089 0.108803 2 C 0.575857 4.718004 0.575889 -0.029075 -0.050105 -0.029089 3 C -0.041894 0.575889 5.096539 0.108864 -0.029075 -0.025137 4 C -0.025137 -0.029075 0.108864 5.096539 0.575889 -0.041894 5 C -0.029089 -0.050105 -0.029075 0.575889 4.718004 0.575857 6 C 0.108803 -0.029089 -0.025137 -0.041894 0.575857 5.096640 7 H 0.366576 -0.025940 0.005718 0.000257 0.000408 -0.008872 8 H -0.056205 0.380604 -0.056211 0.000434 -0.001403 0.000439 9 H 0.000439 -0.001403 0.000434 -0.056211 0.380604 -0.056205 10 H -0.014687 -0.001679 0.001409 -0.009742 -0.035258 0.372701 11 H -0.008872 0.000408 0.000257 0.005718 -0.025940 0.366576 12 H 0.372701 -0.035258 -0.009742 0.001409 -0.001679 -0.014687 13 H 0.005718 -0.025933 0.366577 -0.008860 0.000408 0.000257 14 H -0.009744 -0.035290 0.372687 -0.014707 -0.001682 0.001413 15 H 0.001413 -0.001682 -0.014707 0.372687 -0.035290 -0.009744 16 H 0.000257 0.000408 -0.008860 0.366577 -0.025933 0.005718 7 8 9 10 11 12 1 C 0.366576 -0.056205 0.000439 -0.014687 -0.008872 0.372701 2 C -0.025940 0.380604 -0.001403 -0.001679 0.000408 -0.035258 3 C 0.005718 -0.056211 0.000434 0.001409 0.000257 -0.009742 4 C 0.000257 0.000434 -0.056211 -0.009742 0.005718 0.001409 5 C 0.000408 -0.001403 0.380604 -0.035258 -0.025940 -0.001679 6 C -0.008872 0.000439 -0.056205 0.372701 0.366576 -0.014687 7 H 0.567304 -0.007520 0.000077 0.001115 -0.002171 -0.042044 8 H -0.007520 0.619655 -0.000458 -0.000072 0.000077 0.006183 9 H 0.000077 -0.000458 0.619655 0.006183 -0.007520 -0.000072 10 H 0.001115 -0.000072 0.006183 0.574832 -0.042044 -0.005142 11 H -0.002171 0.000077 -0.007520 -0.042044 0.567304 0.001115 12 H -0.042044 0.006183 -0.000072 -0.005142 0.001115 0.574832 13 H -0.000240 -0.007513 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000053 0.006185 -0.000072 -0.000227 -0.000011 0.005329 15 H -0.000011 -0.000072 0.006185 0.005329 -0.000053 -0.000227 16 H -0.000002 0.000077 -0.007513 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005718 -0.009744 0.001413 0.000257 2 C -0.025933 -0.035290 -0.001682 0.000408 3 C 0.366577 0.372687 -0.014707 -0.008860 4 C -0.008860 -0.014707 0.372687 0.366577 5 C 0.000408 -0.001682 -0.035290 -0.025933 6 C 0.000257 0.001413 -0.009744 0.005718 7 H -0.000240 -0.000053 -0.000011 -0.000002 8 H -0.007513 0.006185 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006185 -0.007513 10 H -0.000011 -0.000227 0.005329 -0.000054 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000054 0.005329 -0.000227 -0.000011 13 H 0.567285 -0.042050 0.001115 -0.002163 14 H -0.042050 0.574940 -0.005143 0.001115 15 H 0.001115 -0.005143 0.574940 -0.042050 16 H -0.002163 0.001115 -0.042050 0.567285 Mulliken charges: 1 1 C -0.342775 2 C -0.015719 3 C -0.342748 4 C -0.342748 5 C -0.015719 6 C -0.342775 7 H 0.145398 8 H 0.115800 9 H 0.115800 10 H 0.147347 11 H 0.145398 12 H 0.147347 13 H 0.145388 14 H 0.147310 15 H 0.147310 16 H 0.145388 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050031 2 C 0.100081 3 C -0.050050 4 C -0.050050 5 C 0.100081 6 C -0.050031 Electronic spatial extent (au): = 585.5466 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0511 Y= 0.0244 Z= 0.0000 Tot= 0.0567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4860 YY= -35.5237 ZZ= -42.6461 XY= 0.0248 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3993 YY= 2.3616 ZZ= -4.7608 XY= 0.0248 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0135 YYY= -1.6008 ZZZ= 0.0000 XYY= -0.3968 XXY= 1.4084 XXZ= 0.0000 XZZ= -1.9507 YZZ= -0.9493 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.2135 YYYY= -270.6033 ZZZZ= -413.3468 XXXY= 43.9593 XXXZ= 0.0000 YYYX= 42.3563 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.6939 XXZZ= -83.3601 YYZZ= -108.0319 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 15.9575 N-N= 2.288300281246D+02 E-N=-1.000079533011D+03 KE= 2.325247312446D+02 Symmetry A' KE= 1.161674766586D+02 Symmetry A" KE= 1.163572545860D+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 0.000171557 0.002391267 -0.002477462 2 6 -0.002044727 -0.000982701 0.009627256 3 6 0.001929435 -0.001378035 -0.002437248 4 6 0.001929435 -0.001378035 0.002437248 5 6 -0.002044727 -0.000982701 -0.009627256 6 6 0.000171557 0.002391267 0.002477462 7 1 -0.000233097 0.009069757 0.002895832 8 1 0.009170664 0.004502340 0.000953490 9 1 0.009170664 0.004502340 -0.000953490 10 1 -0.008488660 -0.003024850 -0.000729384 11 1 -0.000233097 0.009069757 -0.002895832 12 1 -0.008488660 -0.003024850 0.000729384 13 1 0.007059363 -0.005710925 0.002852488 14 1 -0.007564536 -0.004866853 0.000731786 15 1 -0.007564536 -0.004866853 -0.000731786 16 1 0.007059363 -0.005710925 -0.002852488 ------------------------------------------------------------------- Cartesian Forces: Max 0.009627256 RMS 0.004877794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012854065 RMS 0.004341985 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 0.02412 0.02454 0.03765 Eigenvalues --- 0.04413 0.04588 0.05552 0.05666 0.06233 Eigenvalues --- 0.06399 0.06678 0.06694 0.06903 0.07407 Eigenvalues --- 0.07984 0.08083 0.08282 0.08318 0.08324 Eigenvalues --- 0.08817 0.10018 0.11741 0.14991 0.15009 Eigenvalues --- 0.15962 0.19306 0.22146 0.36434 0.36434 Eigenvalues --- 0.36698 0.36698 0.36702 0.36702 0.36737 Eigenvalues --- 0.36737 0.36737 0.36737 0.43671 0.46377 Eigenvalues --- 0.48317 0.48827 RFO step: Lambda=-5.34716478D-03 EMin= 6.75762709D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03027878 RMS(Int)= 0.00012604 Iteration 2 RMS(Cart)= 0.00009924 RMS(Int)= 0.00005036 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005036 ClnCor: largest displacement from symmetrization is 6.71D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61070 0.01283 0.00000 0.02598 0.02598 2.63668 R2 4.04381 0.00645 0.00000 0.08910 0.08910 4.13290 R3 2.02944 0.00943 0.00000 0.02530 0.02530 2.05474 R4 2.02998 0.00902 0.00000 0.02421 0.02421 2.05419 R5 2.61066 0.01285 0.00000 0.02604 0.02604 2.63670 R6 2.03408 0.01023 0.00000 0.02768 0.02768 2.06177 R7 4.04392 0.00643 0.00000 0.08902 0.08902 4.13294 R8 2.02944 0.00943 0.00000 0.02530 0.02530 2.05475 R9 2.03004 0.00900 0.00000 0.02418 0.02418 2.05422 R10 2.61066 0.01285 0.00000 0.02604 0.02604 2.63670 R11 2.03004 0.00900 0.00000 0.02418 0.02418 2.05422 R12 2.02944 0.00943 0.00000 0.02530 0.02530 2.05475 R13 2.61070 0.01283 0.00000 0.02598 0.02598 2.63668 R14 2.03408 0.01023 0.00000 0.02768 0.02768 2.06177 R15 2.02998 0.00902 0.00000 0.02421 0.02421 2.05419 R16 2.02944 0.00943 0.00000 0.02530 0.02530 2.05474 A1 1.80441 0.00058 0.00000 0.01113 0.01103 1.81544 A2 2.08821 -0.00013 0.00000 0.00043 0.00029 2.08850 A3 2.07451 -0.00010 0.00000 -0.00380 -0.00383 2.07068 A4 1.76340 0.00091 0.00000 0.00994 0.00993 1.77333 A5 1.59521 -0.00047 0.00000 -0.00207 -0.00202 1.59319 A6 2.00171 -0.00032 0.00000 -0.00695 -0.00698 1.99473 A7 2.12353 0.00036 0.00000 0.00281 0.00269 2.12622 A8 2.05011 -0.00034 0.00000 -0.00542 -0.00550 2.04461 A9 2.05022 -0.00034 0.00000 -0.00543 -0.00551 2.04471 A10 1.80439 0.00058 0.00000 0.01113 0.01104 1.81543 A11 2.08845 -0.00014 0.00000 0.00026 0.00013 2.08858 A12 2.07410 -0.00008 0.00000 -0.00356 -0.00359 2.07051 A13 1.76441 0.00088 0.00000 0.00946 0.00946 1.77387 A14 1.59494 -0.00047 0.00000 -0.00198 -0.00194 1.59300 A15 2.00148 -0.00032 0.00000 -0.00682 -0.00686 1.99462 A16 1.80439 0.00058 0.00000 0.01113 0.01104 1.81543 A17 1.59494 -0.00047 0.00000 -0.00198 -0.00194 1.59300 A18 1.76441 0.00088 0.00000 0.00946 0.00946 1.77387 A19 2.07410 -0.00008 0.00000 -0.00356 -0.00359 2.07051 A20 2.08845 -0.00014 0.00000 0.00026 0.00013 2.08858 A21 2.00148 -0.00032 0.00000 -0.00682 -0.00686 1.99462 A22 2.12353 0.00036 0.00000 0.00281 0.00269 2.12622 A23 2.05022 -0.00034 0.00000 -0.00543 -0.00551 2.04471 A24 2.05011 -0.00034 0.00000 -0.00542 -0.00550 2.04461 A25 1.80441 0.00058 0.00000 0.01113 0.01103 1.81544 A26 1.59521 -0.00047 0.00000 -0.00207 -0.00202 1.59319 A27 1.76340 0.00091 0.00000 0.00994 0.00993 1.77333 A28 2.07451 -0.00010 0.00000 -0.00380 -0.00383 2.07068 A29 2.08821 -0.00013 0.00000 0.00043 0.00029 2.08850 A30 2.00171 -0.00032 0.00000 -0.00695 -0.00698 1.99473 D1 -1.13033 0.00141 0.00000 0.02485 0.02488 -1.10545 D2 1.63875 0.00036 0.00000 -0.00063 -0.00061 1.63815 D3 -3.07136 -0.00006 0.00000 0.00445 0.00448 -3.06688 D4 -0.30227 -0.00112 0.00000 -0.02103 -0.02101 -0.32328 D5 0.60096 0.00117 0.00000 0.02778 0.02776 0.62871 D6 -2.91315 0.00011 0.00000 0.00230 0.00227 -2.91088 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09684 -0.00014 0.00000 -0.00270 -0.00273 2.09411 D9 -2.17055 -0.00047 0.00000 -0.00911 -0.00918 -2.17972 D10 2.17055 0.00047 0.00000 0.00911 0.00918 2.17972 D11 -2.01580 0.00033 0.00000 0.00640 0.00644 -2.00935 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09684 0.00014 0.00000 0.00270 0.00273 -2.09411 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.01580 -0.00033 0.00000 -0.00640 -0.00644 2.00935 D16 1.13032 -0.00141 0.00000 -0.02485 -0.02487 1.10544 D17 3.07270 0.00003 0.00000 -0.00509 -0.00512 3.06758 D18 -0.60050 -0.00118 0.00000 -0.02796 -0.02793 -0.62843 D19 -1.63874 -0.00035 0.00000 0.00063 0.00061 -1.63813 D20 0.30364 0.00108 0.00000 0.02039 0.02037 0.32401 D21 2.91363 -0.00012 0.00000 -0.00248 -0.00245 2.91118 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09634 0.00013 0.00000 0.00243 0.00246 -2.09387 D24 2.17123 0.00045 0.00000 0.00875 0.00882 2.18005 D25 -2.17123 -0.00045 0.00000 -0.00875 -0.00882 -2.18005 D26 2.01562 -0.00033 0.00000 -0.00632 -0.00636 2.00927 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09634 -0.00013 0.00000 -0.00243 -0.00246 2.09387 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.01562 0.00033 0.00000 0.00632 0.00636 -2.00927 D31 -1.13032 0.00141 0.00000 0.02485 0.02487 -1.10544 D32 1.63874 0.00035 0.00000 -0.00063 -0.00061 1.63813 D33 0.60050 0.00118 0.00000 0.02796 0.02793 0.62843 D34 -2.91363 0.00012 0.00000 0.00248 0.00245 -2.91118 D35 -3.07270 -0.00003 0.00000 0.00509 0.00512 -3.06758 D36 -0.30364 -0.00108 0.00000 -0.02039 -0.02037 -0.32401 D37 1.13033 -0.00141 0.00000 -0.02485 -0.02488 1.10545 D38 -0.60096 -0.00117 0.00000 -0.02778 -0.02776 -0.62871 D39 3.07136 0.00006 0.00000 -0.00445 -0.00448 3.06688 D40 -1.63875 -0.00036 0.00000 0.00063 0.00061 -1.63815 D41 2.91315 -0.00011 0.00000 -0.00230 -0.00227 2.91088 D42 0.30227 0.00112 0.00000 0.02103 0.02101 0.32328 Item Value Threshold Converged? Maximum Force 0.012854 0.000450 NO RMS Force 0.004342 0.000300 NO Maximum Displacement 0.090096 0.001800 NO RMS Displacement 0.030281 0.001200 NO Predicted change in Energy=-2.765826D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696144 1.016527 1.093519 2 6 0 0.369200 0.181299 1.431474 3 6 0 0.378687 -1.172407 1.093529 4 6 0 0.378687 -1.172407 -1.093529 5 6 0 0.369200 0.181299 -1.431474 6 6 0 -0.696144 1.016527 -1.093519 7 1 0 -0.636551 2.079955 1.312238 8 1 0 1.334494 0.655354 1.615447 9 1 0 1.334494 0.655354 -1.615447 10 1 0 -1.704336 0.610827 -1.117857 11 1 0 -0.636551 2.079955 -1.312238 12 1 0 -1.704336 0.610827 1.117857 13 1 0 1.256305 -1.775710 1.312820 14 1 0 -0.558945 -1.721889 1.117661 15 1 0 -0.558945 -1.721889 -1.117661 16 1 0 1.256305 -1.775710 -1.312820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395269 0.000000 3 C 2.438585 1.395284 0.000000 4 C 3.275649 2.865004 2.187057 0.000000 5 C 2.864988 2.862948 2.865004 1.395284 0.000000 6 C 2.187039 2.864988 3.275649 2.438585 1.395269 7 H 1.087322 2.151894 3.414147 4.170885 3.484879 8 H 2.127521 1.091039 2.127598 3.404824 3.231137 9 H 3.404766 3.231137 3.404824 2.127598 1.091039 10 H 2.463986 3.314081 3.522660 2.742171 2.140654 11 H 2.630988 3.484879 4.170885 3.414147 2.151894 12 H 1.087031 2.140654 2.742171 3.522660 3.314081 13 H 3.414197 2.151957 1.087325 2.631482 3.485396 14 H 2.741958 2.140574 1.087045 2.463827 3.313860 15 H 3.522367 3.313860 2.463827 1.087045 2.140574 16 H 4.171224 3.485396 2.631482 1.087325 2.151957 6 7 8 9 10 6 C 0.000000 7 H 2.630988 0.000000 8 H 3.404766 2.450804 0.000000 9 H 2.127521 3.806027 3.230893 0.000000 10 H 1.087031 3.033787 4.087471 3.079621 0.000000 11 H 1.087322 2.624476 3.806027 2.450804 1.826550 12 H 2.463986 1.826550 3.079621 4.087471 2.235713 13 H 4.171224 4.295237 2.451075 3.806695 4.513219 14 H 3.522367 3.807611 3.079641 4.087331 3.427977 15 H 2.741958 4.512699 4.087331 3.079641 2.598748 16 H 3.414197 5.033884 3.806695 2.451075 3.807751 11 12 13 14 15 11 H 0.000000 12 H 3.033787 0.000000 13 H 5.033884 3.807751 0.000000 14 H 4.512699 2.598748 1.826503 0.000000 15 H 3.807611 3.427977 3.034017 2.235321 0.000000 16 H 4.295237 4.513219 2.625639 3.034017 1.826503 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 0.689065 -1.021336 1.093519 2 6 0 -0.370399 -0.178662 1.431474 3 6 0 -0.370399 1.175078 1.093529 4 6 0 -0.370399 1.175078 -1.093529 5 6 0 -0.370399 -0.178662 -1.431474 6 6 0 0.689065 -1.021336 -1.093519 7 1 0 0.622020 -2.084320 1.312238 8 1 0 -1.338992 -0.645940 1.615447 9 1 0 -1.338992 -0.645940 -1.615447 10 1 0 1.700076 -0.622712 -1.117857 11 1 0 0.622020 -2.084320 -1.312238 12 1 0 1.700076 -0.622712 1.117857 13 1 0 -1.243767 1.784517 1.312820 14 1 0 0.571061 1.717975 1.117661 15 1 0 0.571061 1.717975 -1.117661 16 1 0 -1.243767 1.784517 -1.312820 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4464944 3.5914722 2.2911500 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 225.4046380943 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\TS Activation Energies\Boat TS_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 0.003517 Ang= 0.40 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) = -234.542997399 A.U. after 11 cycles NFock= 11 Conv=0.59D-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 0.000448584 -0.000200457 0.000937929 2 6 -0.000279039 -0.000132955 -0.001883047 3 6 0.000096361 0.000469198 0.000959423 4 6 0.000096361 0.000469198 -0.000959423 5 6 -0.000279039 -0.000132955 0.001883047 6 6 0.000448584 -0.000200457 -0.000937929 7 1 -0.000045372 -0.000214029 0.000424515 8 1 0.000096564 0.000042603 -0.000125181 9 1 0.000096564 0.000042603 0.000125181 10 1 -0.000118585 0.000062793 0.000627054 11 1 -0.000045372 -0.000214029 -0.000424515 12 1 -0.000118585 0.000062793 -0.000627054 13 1 -0.000184383 0.000105102 0.000397668 14 1 -0.000014131 -0.000132254 -0.000618344 15 1 -0.000014131 -0.000132254 0.000618344 16 1 -0.000184383 0.000105102 -0.000397668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001883047 RMS 0.000547029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000725874 RMS 0.000292117 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= -2.53D-03 DEPred=-2.77D-03 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 5.0454D-01 5.5469D-01 Trust test= 9.15D-01 RLast= 1.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.01508 0.02418 0.02470 0.03892 Eigenvalues --- 0.04417 0.04517 0.05493 0.05590 0.06255 Eigenvalues --- 0.06425 0.06694 0.06950 0.06959 0.07369 Eigenvalues --- 0.07969 0.08079 0.08331 0.08351 0.08369 Eigenvalues --- 0.08866 0.10115 0.11721 0.14876 0.14900 Eigenvalues --- 0.16104 0.19386 0.22135 0.36000 0.36434 Eigenvalues --- 0.36559 0.36698 0.36700 0.36702 0.36737 Eigenvalues --- 0.36737 0.36737 0.36774 0.43900 0.46526 Eigenvalues --- 0.48284 0.49595 RFO step: Lambda=-6.67502388D-05 EMin= 6.64544124D-03 Quartic linear search produced a step of -0.03418. Iteration 1 RMS(Cart)= 0.00350362 RMS(Int)= 0.00001025 Iteration 2 RMS(Cart)= 0.00001352 RMS(Int)= 0.00000496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000496 ClnCor: largest displacement from symmetrization is 1.62D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63668 -0.00067 -0.00089 -0.00008 -0.00097 2.63571 R2 4.13290 -0.00026 -0.00305 0.00030 -0.00274 4.13016 R3 2.05474 -0.00013 -0.00086 0.00088 0.00002 2.05476 R4 2.05419 0.00007 -0.00083 0.00135 0.00052 2.05471 R5 2.63670 -0.00067 -0.00089 -0.00008 -0.00097 2.63574 R6 2.06177 0.00008 -0.00095 0.00155 0.00060 2.06237 R7 4.13294 -0.00027 -0.00304 0.00027 -0.00277 4.13017 R8 2.05475 -0.00013 -0.00086 0.00088 0.00001 2.05476 R9 2.05422 0.00007 -0.00083 0.00133 0.00051 2.05472 R10 2.63670 -0.00067 -0.00089 -0.00008 -0.00097 2.63574 R11 2.05422 0.00007 -0.00083 0.00133 0.00051 2.05472 R12 2.05475 -0.00013 -0.00086 0.00088 0.00001 2.05476 R13 2.63668 -0.00067 -0.00089 -0.00008 -0.00097 2.63571 R14 2.06177 0.00008 -0.00095 0.00155 0.00060 2.06237 R15 2.05419 0.00007 -0.00083 0.00135 0.00052 2.05471 R16 2.05474 -0.00013 -0.00086 0.00088 0.00002 2.05476 A1 1.81544 -0.00024 -0.00038 -0.00293 -0.00330 1.81215 A2 2.08850 -0.00015 -0.00001 -0.00026 -0.00026 2.08824 A3 2.07068 0.00027 0.00013 0.00206 0.00217 2.07286 A4 1.77333 0.00043 -0.00034 0.00455 0.00421 1.77754 A5 1.59319 -0.00036 0.00007 -0.00445 -0.00438 1.58881 A6 1.99473 -0.00002 0.00024 -0.00030 -0.00005 1.99467 A7 2.12622 0.00073 -0.00009 0.00270 0.00260 2.12882 A8 2.04461 -0.00029 0.00019 -0.00027 -0.00009 2.04452 A9 2.04471 -0.00030 0.00019 -0.00033 -0.00015 2.04457 A10 1.81543 -0.00023 -0.00038 -0.00292 -0.00329 1.81214 A11 2.08858 -0.00015 0.00000 -0.00031 -0.00031 2.08827 A12 2.07051 0.00027 0.00012 0.00214 0.00225 2.07276 A13 1.77387 0.00041 -0.00032 0.00428 0.00396 1.77783 A14 1.59300 -0.00035 0.00007 -0.00435 -0.00428 1.58872 A15 1.99462 -0.00002 0.00023 -0.00023 0.00001 1.99463 A16 1.81543 -0.00023 -0.00038 -0.00292 -0.00329 1.81214 A17 1.59300 -0.00035 0.00007 -0.00435 -0.00428 1.58872 A18 1.77387 0.00041 -0.00032 0.00428 0.00396 1.77783 A19 2.07051 0.00027 0.00012 0.00214 0.00225 2.07276 A20 2.08858 -0.00015 0.00000 -0.00031 -0.00031 2.08827 A21 1.99462 -0.00002 0.00023 -0.00023 0.00001 1.99463 A22 2.12622 0.00073 -0.00009 0.00270 0.00260 2.12882 A23 2.04471 -0.00030 0.00019 -0.00033 -0.00015 2.04457 A24 2.04461 -0.00029 0.00019 -0.00027 -0.00009 2.04452 A25 1.81544 -0.00024 -0.00038 -0.00293 -0.00330 1.81215 A26 1.59319 -0.00036 0.00007 -0.00445 -0.00438 1.58881 A27 1.77333 0.00043 -0.00034 0.00455 0.00421 1.77754 A28 2.07068 0.00027 0.00013 0.00206 0.00217 2.07286 A29 2.08850 -0.00015 -0.00001 -0.00026 -0.00026 2.08824 A30 1.99473 -0.00002 0.00024 -0.00030 -0.00005 1.99467 D1 -1.10545 -0.00007 -0.00085 -0.00466 -0.00551 -1.11095 D2 1.63815 0.00022 0.00002 0.00111 0.00114 1.63928 D3 -3.06688 -0.00036 -0.00015 -0.00814 -0.00829 -3.07517 D4 -0.32328 -0.00007 0.00072 -0.00236 -0.00165 -0.32493 D5 0.62871 -0.00054 -0.00095 -0.01099 -0.01194 0.61677 D6 -2.91088 -0.00025 -0.00008 -0.00522 -0.00530 -2.91617 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09411 0.00013 0.00009 0.00031 0.00042 2.09452 D9 -2.17972 0.00008 0.00031 -0.00050 -0.00018 -2.17991 D10 2.17972 -0.00008 -0.00031 0.00050 0.00018 2.17991 D11 -2.00935 0.00006 -0.00022 0.00081 0.00060 -2.00876 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09411 -0.00013 -0.00009 -0.00031 -0.00042 -2.09452 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00935 -0.00006 0.00022 -0.00081 -0.00060 2.00876 D16 1.10544 0.00007 0.00085 0.00466 0.00551 1.11095 D17 3.06758 0.00035 0.00018 0.00778 0.00796 3.07554 D18 -0.62843 0.00054 0.00095 0.01084 0.01180 -0.61663 D19 -1.63813 -0.00022 -0.00002 -0.00112 -0.00115 -1.63928 D20 0.32401 0.00005 -0.00070 0.00200 0.00130 0.32531 D21 2.91118 0.00024 0.00008 0.00506 0.00514 2.91632 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09387 -0.00014 -0.00008 -0.00043 -0.00052 -2.09440 D24 2.18005 -0.00008 -0.00030 0.00033 0.00002 2.18007 D25 -2.18005 0.00008 0.00030 -0.00033 -0.00002 -2.18007 D26 2.00927 -0.00006 0.00022 -0.00076 -0.00054 2.00872 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09387 0.00014 0.00008 0.00043 0.00052 2.09440 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00927 0.00006 -0.00022 0.00076 0.00054 -2.00872 D31 -1.10544 -0.00007 -0.00085 -0.00466 -0.00551 -1.11095 D32 1.63813 0.00022 0.00002 0.00112 0.00115 1.63928 D33 0.62843 -0.00054 -0.00095 -0.01084 -0.01180 0.61663 D34 -2.91118 -0.00024 -0.00008 -0.00506 -0.00514 -2.91632 D35 -3.06758 -0.00035 -0.00018 -0.00778 -0.00796 -3.07554 D36 -0.32401 -0.00005 0.00070 -0.00200 -0.00130 -0.32531 D37 1.10545 0.00007 0.00085 0.00466 0.00551 1.11095 D38 -0.62871 0.00054 0.00095 0.01099 0.01194 -0.61677 D39 3.06688 0.00036 0.00015 0.00814 0.00829 3.07517 D40 -1.63815 -0.00022 -0.00002 -0.00111 -0.00114 -1.63928 D41 2.91088 0.00025 0.00008 0.00522 0.00530 2.91617 D42 0.32328 0.00007 -0.00072 0.00236 0.00165 0.32493 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.010868 0.001800 NO RMS Displacement 0.003507 0.001200 NO Predicted change in Energy=-3.595691D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696237 1.016983 1.092794 2 6 0 0.369730 0.181562 1.426159 3 6 0 0.378925 -1.172754 1.092795 4 6 0 0.378925 -1.172754 -1.092795 5 6 0 0.369730 0.181562 -1.426159 6 6 0 -0.696237 1.016983 -1.092794 7 1 0 -0.637070 2.079512 1.315996 8 1 0 1.335405 0.655740 1.609695 9 1 0 1.335405 0.655740 -1.609695 10 1 0 -1.704873 0.611391 -1.112376 11 1 0 -0.637070 2.079512 -1.315996 12 1 0 -1.704873 0.611391 1.112376 13 1 0 1.255681 -1.775774 1.316303 14 1 0 -0.558852 -1.722704 1.112277 15 1 0 -0.558852 -1.722704 -1.112277 16 1 0 1.255681 -1.775774 -1.316303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394757 0.000000 3 C 2.439451 1.394771 0.000000 4 C 3.275320 2.859962 2.185590 0.000000 5 C 2.859955 2.852318 2.859962 1.394771 0.000000 6 C 2.185588 2.859955 3.275320 2.439451 1.394757 7 H 1.087331 2.151279 3.414572 4.172740 3.483573 8 H 2.127264 1.091357 2.127306 3.400250 3.220836 9 H 3.400223 3.220836 3.400250 2.127306 1.091357 10 H 2.458582 3.306492 3.519682 2.743313 2.141773 11 H 2.633390 3.483573 4.172740 3.414572 2.151279 12 H 1.087306 2.141773 2.743313 3.519682 3.306492 13 H 3.414591 2.151311 1.087332 2.633645 3.483844 14 H 2.743199 2.141732 1.087313 2.458499 3.306381 15 H 3.519531 3.306381 2.458499 1.087313 2.141732 16 H 4.172916 3.483844 2.633645 1.087332 2.151311 6 7 8 9 10 6 C 0.000000 7 H 2.633390 0.000000 8 H 3.400223 2.450316 0.000000 9 H 2.127264 3.804926 3.219390 0.000000 10 H 1.087306 3.031926 4.081045 3.081004 0.000000 11 H 1.087331 2.631993 3.804926 2.450316 1.826758 12 H 2.458582 1.826758 3.081004 4.081045 2.224751 13 H 4.172916 4.294850 2.450448 3.805270 4.512418 14 H 3.519531 3.808473 3.081011 4.080973 3.422053 15 H 2.743199 4.512148 4.080973 3.081011 2.600262 16 H 3.414591 5.037335 3.805270 2.450448 3.808546 11 12 13 14 15 11 H 0.000000 12 H 3.031926 0.000000 13 H 5.037335 3.808546 0.000000 14 H 4.512148 2.600262 1.826738 0.000000 15 H 3.808473 3.422053 3.032053 2.224555 0.000000 16 H 4.294850 4.512418 2.632606 3.032053 1.826738 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 0.689526 -1.021561 1.092794 2 6 0 -0.370745 -0.178922 1.426159 3 6 0 -0.370745 1.175424 1.092795 4 6 0 -0.370745 1.175424 -1.092795 5 6 0 -0.370745 -0.178922 -1.426159 6 6 0 0.689526 -1.021561 -1.092794 7 1 0 0.623147 -2.083664 1.315996 8 1 0 -1.339617 -0.646533 1.609695 9 1 0 -1.339617 -0.646533 -1.609695 10 1 0 1.700892 -0.622826 -1.112376 11 1 0 0.623147 -2.083664 -1.315996 12 1 0 1.700892 -0.622826 1.112376 13 1 0 -1.243386 1.784383 1.316303 14 1 0 0.570744 1.718995 1.112277 15 1 0 0.570744 1.718995 -1.112277 16 1 0 -1.243386 1.784383 -1.316303 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4436813 3.6035657 2.2956629 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 225.5291648185 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\TS Activation Energies\Boat TS_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000105 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) = -234.543042533 A.U. after 8 cycles NFock= 8 Conv=0.73D-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 0.000246989 -0.000188609 0.000760885 2 6 -0.000310906 -0.000149395 -0.000424023 3 6 -0.000003828 0.000307489 0.000771209 4 6 -0.000003828 0.000307489 -0.000771209 5 6 -0.000310906 -0.000149395 0.000424023 6 6 0.000246989 -0.000188609 -0.000760885 7 1 -0.000009213 -0.000187508 0.000202043 8 1 -0.000122949 -0.000061150 -0.000087903 9 1 -0.000122949 -0.000061150 0.000087903 10 1 0.000177645 0.000070668 0.000198770 11 1 -0.000009213 -0.000187508 -0.000202043 12 1 0.000177645 0.000070668 -0.000198770 13 1 -0.000147101 0.000111671 0.000187735 14 1 0.000169363 0.000096834 -0.000193420 15 1 0.000169363 0.000096834 0.000193420 16 1 -0.000147101 0.000111671 -0.000187735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771209 RMS 0.000287747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000561925 RMS 0.000176588 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= -4.51D-05 DEPred=-3.60D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 8.4853D-01 1.0875D-01 Trust test= 1.26D+00 RLast= 3.62D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00667 0.01512 0.02232 0.02465 0.02843 Eigenvalues --- 0.04390 0.04525 0.05487 0.05567 0.06260 Eigenvalues --- 0.06443 0.06697 0.06934 0.07334 0.07941 Eigenvalues --- 0.07947 0.08075 0.08333 0.08363 0.08878 Eigenvalues --- 0.09103 0.10095 0.10497 0.14914 0.14936 Eigenvalues --- 0.16056 0.19381 0.21865 0.36434 0.36459 Eigenvalues --- 0.36698 0.36700 0.36702 0.36702 0.36737 Eigenvalues --- 0.36737 0.36737 0.37323 0.43875 0.46510 Eigenvalues --- 0.48049 0.48298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.75216806D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32423 -0.32423 Iteration 1 RMS(Cart)= 0.00316411 RMS(Int)= 0.00000733 Iteration 2 RMS(Cart)= 0.00000688 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000394 ClnCor: largest displacement from symmetrization is 1.65D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63571 -0.00056 -0.00031 -0.00138 -0.00169 2.63401 R2 4.13016 0.00051 -0.00089 0.01059 0.00970 4.13987 R3 2.05476 -0.00014 0.00001 -0.00035 -0.00035 2.05441 R4 2.05471 -0.00020 0.00017 -0.00055 -0.00039 2.05433 R5 2.63574 -0.00056 -0.00031 -0.00138 -0.00169 2.63404 R6 2.06237 -0.00015 0.00019 -0.00037 -0.00017 2.06219 R7 4.13017 0.00051 -0.00090 0.01057 0.00967 4.13984 R8 2.05476 -0.00014 0.00000 -0.00036 -0.00035 2.05440 R9 2.05472 -0.00020 0.00016 -0.00056 -0.00040 2.05433 R10 2.63574 -0.00056 -0.00031 -0.00138 -0.00169 2.63404 R11 2.05472 -0.00020 0.00016 -0.00056 -0.00040 2.05433 R12 2.05476 -0.00014 0.00000 -0.00036 -0.00035 2.05440 R13 2.63571 -0.00056 -0.00031 -0.00138 -0.00169 2.63401 R14 2.06237 -0.00015 0.00019 -0.00037 -0.00017 2.06219 R15 2.05471 -0.00020 0.00017 -0.00055 -0.00039 2.05433 R16 2.05476 -0.00014 0.00001 -0.00035 -0.00035 2.05441 A1 1.81215 -0.00002 -0.00107 -0.00043 -0.00150 1.81065 A2 2.08824 -0.00009 -0.00009 -0.00045 -0.00054 2.08770 A3 2.07286 0.00006 0.00071 0.00031 0.00100 2.07386 A4 1.77754 0.00021 0.00136 0.00308 0.00444 1.78198 A5 1.58881 -0.00017 -0.00142 -0.00244 -0.00386 1.58494 A6 1.99467 0.00001 -0.00002 0.00001 0.00000 1.99467 A7 2.12882 0.00019 0.00084 0.00106 0.00190 2.13072 A8 2.04452 -0.00008 -0.00003 -0.00028 -0.00031 2.04421 A9 2.04457 -0.00008 -0.00005 -0.00030 -0.00035 2.04421 A10 1.81214 -0.00002 -0.00107 -0.00043 -0.00149 1.81065 A11 2.08827 -0.00009 -0.00010 -0.00046 -0.00056 2.08771 A12 2.07276 0.00006 0.00073 0.00034 0.00106 2.07382 A13 1.77783 0.00020 0.00128 0.00289 0.00418 1.78201 A14 1.58872 -0.00017 -0.00139 -0.00237 -0.00375 1.58496 A15 1.99463 0.00002 0.00000 0.00004 0.00005 1.99467 A16 1.81214 -0.00002 -0.00107 -0.00043 -0.00149 1.81065 A17 1.58872 -0.00017 -0.00139 -0.00237 -0.00375 1.58496 A18 1.77783 0.00020 0.00128 0.00289 0.00418 1.78201 A19 2.07276 0.00006 0.00073 0.00034 0.00106 2.07382 A20 2.08827 -0.00009 -0.00010 -0.00046 -0.00056 2.08771 A21 1.99463 0.00002 0.00000 0.00004 0.00005 1.99467 A22 2.12882 0.00019 0.00084 0.00106 0.00190 2.13072 A23 2.04457 -0.00008 -0.00005 -0.00030 -0.00035 2.04421 A24 2.04452 -0.00008 -0.00003 -0.00028 -0.00031 2.04421 A25 1.81215 -0.00002 -0.00107 -0.00043 -0.00150 1.81065 A26 1.58881 -0.00017 -0.00142 -0.00244 -0.00386 1.58494 A27 1.77754 0.00021 0.00136 0.00308 0.00444 1.78198 A28 2.07286 0.00006 0.00071 0.00031 0.00100 2.07386 A29 2.08824 -0.00009 -0.00009 -0.00045 -0.00054 2.08770 A30 1.99467 0.00001 -0.00002 0.00001 0.00000 1.99467 D1 -1.11095 0.00007 -0.00179 -0.00030 -0.00208 -1.11304 D2 1.63928 0.00012 0.00037 0.00100 0.00137 1.64066 D3 -3.07517 -0.00013 -0.00269 -0.00362 -0.00631 -3.08148 D4 -0.32493 -0.00009 -0.00053 -0.00232 -0.00286 -0.32779 D5 0.61677 -0.00012 -0.00387 -0.00336 -0.00723 0.60954 D6 -2.91617 -0.00007 -0.00172 -0.00206 -0.00378 -2.91995 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09452 0.00001 0.00013 -0.00047 -0.00032 2.09420 D9 -2.17991 0.00001 -0.00006 -0.00068 -0.00074 -2.18065 D10 2.17991 -0.00001 0.00006 0.00068 0.00074 2.18065 D11 -2.00876 0.00000 0.00019 0.00022 0.00042 -2.00834 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09452 -0.00001 -0.00013 0.00047 0.00032 -2.09420 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00876 0.00000 -0.00019 -0.00022 -0.00042 2.00834 D16 1.11095 -0.00007 0.00179 0.00030 0.00209 1.11304 D17 3.07554 0.00013 0.00258 0.00340 0.00598 3.08152 D18 -0.61663 0.00011 0.00383 0.00326 0.00708 -0.60955 D19 -1.63928 -0.00011 -0.00037 -0.00100 -0.00138 -1.64065 D20 0.32531 0.00008 0.00042 0.00209 0.00252 0.32783 D21 2.91632 0.00007 0.00167 0.00195 0.00362 2.91994 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09440 -0.00002 -0.00017 0.00041 0.00023 -2.09416 D24 2.18007 -0.00001 0.00001 0.00060 0.00060 2.18067 D25 -2.18007 0.00001 -0.00001 -0.00060 -0.00060 -2.18067 D26 2.00872 0.00000 -0.00018 -0.00019 -0.00037 2.00835 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09440 0.00002 0.00017 -0.00041 -0.00023 2.09416 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00872 0.00000 0.00018 0.00019 0.00037 -2.00835 D31 -1.11095 0.00007 -0.00179 -0.00030 -0.00209 -1.11304 D32 1.63928 0.00011 0.00037 0.00100 0.00138 1.64065 D33 0.61663 -0.00011 -0.00383 -0.00326 -0.00708 0.60955 D34 -2.91632 -0.00007 -0.00167 -0.00195 -0.00362 -2.91994 D35 -3.07554 -0.00013 -0.00258 -0.00340 -0.00598 -3.08152 D36 -0.32531 -0.00008 -0.00042 -0.00209 -0.00252 -0.32783 D37 1.11095 -0.00007 0.00179 0.00030 0.00208 1.11304 D38 -0.61677 0.00012 0.00387 0.00336 0.00723 -0.60954 D39 3.07517 0.00013 0.00269 0.00362 0.00631 3.08148 D40 -1.63928 -0.00012 -0.00037 -0.00100 -0.00137 -1.64066 D41 2.91617 0.00007 0.00172 0.00206 0.00378 2.91995 D42 0.32493 0.00009 0.00053 0.00232 0.00286 0.32779 Item Value Threshold Converged? Maximum Force 0.000562 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.013706 0.001800 NO RMS Displacement 0.003166 0.001200 NO Predicted change in Energy=-1.513427D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695845 1.017034 1.095362 2 6 0 0.369535 0.181469 1.426484 3 6 0 0.379146 -1.172470 1.095353 4 6 0 0.379146 -1.172470 -1.095353 5 6 0 0.369535 0.181469 -1.426484 6 6 0 -0.695845 1.017034 -1.095362 7 1 0 -0.637160 2.078406 1.323249 8 1 0 1.335068 0.655525 1.610533 9 1 0 1.335068 0.655525 -1.610533 10 1 0 -1.704366 0.611520 -1.110741 11 1 0 -0.637160 2.078406 -1.323249 12 1 0 -1.704366 0.611520 1.110741 13 1 0 1.254796 -1.775109 1.323267 14 1 0 -0.558465 -1.722419 1.110751 15 1 0 -0.558465 -1.722419 -1.110751 16 1 0 1.254796 -1.775109 -1.323267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393860 0.000000 3 C 2.439167 1.393876 0.000000 4 C 3.278531 2.862325 2.190707 0.000000 5 C 2.862326 2.852967 2.862325 1.393876 0.000000 6 C 2.190723 2.862326 3.278531 2.439167 1.393860 7 H 1.087146 2.149991 3.413650 4.177404 3.488959 8 H 2.126194 1.091264 2.126208 3.402524 3.221871 9 H 3.402523 3.221871 3.402524 2.126208 1.091264 10 H 2.459358 3.305074 3.520013 2.742968 2.141425 11 H 2.641899 3.488959 4.177404 3.413650 2.149991 12 H 1.087103 2.141425 2.742968 3.520013 3.305074 13 H 3.413650 2.150009 1.087144 2.641905 3.488985 14 H 2.742940 2.141415 1.087104 2.459360 3.305076 15 H 3.520002 3.305076 2.459360 1.087104 2.141415 16 H 4.177419 3.488985 2.641905 1.087144 2.150009 6 7 8 9 10 6 C 0.000000 7 H 2.641899 0.000000 8 H 3.402523 2.448837 0.000000 9 H 2.126194 3.810689 3.221065 0.000000 10 H 1.087103 3.035620 4.079880 3.080566 0.000000 11 H 1.087146 2.646498 3.810689 2.448837 1.826429 12 H 2.459358 1.826429 3.080566 4.079880 2.221481 13 H 4.177419 4.292910 2.448866 3.810722 4.514092 14 H 3.520002 3.807574 3.080562 4.079885 3.419852 15 H 2.742940 4.514069 4.079885 3.080562 2.600070 16 H 3.413650 5.043126 3.810722 2.448866 3.807598 11 12 13 14 15 11 H 0.000000 12 H 3.035620 0.000000 13 H 5.043126 3.807598 0.000000 14 H 4.514069 2.600070 1.826432 0.000000 15 H 3.807574 3.419852 3.035644 2.221501 0.000000 16 H 4.292910 4.514092 2.646534 3.035644 1.826432 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 0.176741 -1.219580 1.095362 2 6 0 -0.411340 -0.000004 1.426484 3 6 0 0.176741 1.219587 1.095353 4 6 0 0.176741 1.219587 -1.095353 5 6 0 -0.411340 -0.000004 -1.426484 6 6 0 0.176741 -1.219580 -1.095362 7 1 0 -0.343706 -2.146450 1.323249 8 1 0 -1.486972 -0.000007 1.610533 9 1 0 -1.486972 -0.000007 -1.610533 10 1 0 1.260753 -1.300047 -1.110741 11 1 0 -0.343706 -2.146450 -1.323249 12 1 0 1.260753 -1.300047 1.110741 13 1 0 -0.343686 2.146460 1.323267 14 1 0 1.260756 1.300022 1.110751 15 1 0 1.260756 1.300022 -1.110751 16 1 0 -0.343686 2.146460 -1.323267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4457798 3.5948747 2.2922906 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 225.4740984408 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\TS Activation Energies\Boat TS_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974836 0.000000 0.000000 0.222922 Ang= 25.76 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) = -234.543062172 A.U. after 9 cycles NFock= 9 Conv=0.13D-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 -0.000152986 0.000092597 0.000615051 2 6 0.000077289 0.000030604 -0.000215398 3 6 -0.000025307 -0.000169609 0.000611484 4 6 -0.000025307 -0.000169609 -0.000611484 5 6 0.000077289 0.000030604 0.000215398 6 6 -0.000152986 0.000092597 -0.000615051 7 1 0.000008746 0.000002187 -0.000065599 8 1 -0.000075414 -0.000037146 0.000063567 9 1 -0.000075414 -0.000037146 -0.000063567 10 1 0.000097662 0.000000685 0.000066538 11 1 0.000008746 0.000002187 0.000065599 12 1 0.000097662 0.000000685 -0.000066538 13 1 0.000008310 0.000005618 -0.000065910 14 1 0.000061700 0.000075063 -0.000066719 15 1 0.000061700 0.000075063 0.000066719 16 1 0.000008310 0.000005618 0.000065910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615051 RMS 0.000195223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000407372 RMS 0.000072589 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= -1.96D-05 DEPred=-1.51D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-02 DXNew= 8.4853D-01 8.6033D-02 Trust test= 1.30D+00 RLast= 2.87D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00666 0.01514 0.01670 0.02462 0.02514 Eigenvalues --- 0.04370 0.04524 0.05476 0.05752 0.06268 Eigenvalues --- 0.06462 0.06702 0.06920 0.07033 0.07515 Eigenvalues --- 0.07929 0.08071 0.08322 0.08364 0.08663 Eigenvalues --- 0.08892 0.10092 0.12367 0.14934 0.14955 Eigenvalues --- 0.16029 0.19379 0.21887 0.36434 0.36491 Eigenvalues --- 0.36698 0.36700 0.36702 0.36737 0.36737 Eigenvalues --- 0.36737 0.36783 0.38528 0.43885 0.46511 Eigenvalues --- 0.48305 0.51272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.99523674D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45138 -0.48020 0.02882 Iteration 1 RMS(Cart)= 0.00216854 RMS(Int)= 0.00000337 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 ClnCor: largest displacement from symmetrization is 8.24D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63401 0.00007 -0.00074 0.00042 -0.00032 2.63369 R2 4.13987 0.00041 0.00446 0.00602 0.01048 4.15035 R3 2.05441 -0.00001 -0.00016 0.00011 -0.00004 2.05436 R4 2.05433 -0.00009 -0.00019 -0.00007 -0.00025 2.05407 R5 2.63404 0.00007 -0.00074 0.00040 -0.00034 2.63370 R6 2.06219 -0.00007 -0.00010 -0.00001 -0.00010 2.06209 R7 4.13984 0.00040 0.00444 0.00593 0.01038 4.15021 R8 2.05440 -0.00001 -0.00016 0.00012 -0.00004 2.05436 R9 2.05433 -0.00009 -0.00019 -0.00007 -0.00026 2.05407 R10 2.63404 0.00007 -0.00074 0.00040 -0.00034 2.63370 R11 2.05433 -0.00009 -0.00019 -0.00007 -0.00026 2.05407 R12 2.05440 -0.00001 -0.00016 0.00012 -0.00004 2.05436 R13 2.63401 0.00007 -0.00074 0.00042 -0.00032 2.63369 R14 2.06219 -0.00007 -0.00010 -0.00001 -0.00010 2.06209 R15 2.05433 -0.00009 -0.00019 -0.00007 -0.00025 2.05407 R16 2.05441 -0.00001 -0.00016 0.00011 -0.00004 2.05436 A1 1.81065 -0.00002 -0.00058 -0.00086 -0.00144 1.80921 A2 2.08770 0.00003 -0.00024 0.00058 0.00035 2.08805 A3 2.07386 -0.00001 0.00039 0.00021 0.00059 2.07445 A4 1.78198 -0.00002 0.00188 -0.00039 0.00150 1.78348 A5 1.58494 -0.00004 -0.00162 -0.00115 -0.00277 1.58217 A6 1.99467 0.00002 0.00000 0.00046 0.00046 1.99513 A7 2.13072 0.00007 0.00078 0.00082 0.00160 2.13232 A8 2.04421 -0.00003 -0.00014 0.00010 -0.00004 2.04417 A9 2.04421 -0.00003 -0.00016 0.00010 -0.00006 2.04415 A10 1.81065 -0.00002 -0.00058 -0.00084 -0.00142 1.80923 A11 2.08771 0.00003 -0.00024 0.00055 0.00031 2.08802 A12 2.07382 0.00000 0.00041 0.00025 0.00066 2.07448 A13 1.78201 -0.00002 0.00177 -0.00041 0.00136 1.78337 A14 1.58496 -0.00004 -0.00157 -0.00115 -0.00272 1.58224 A15 1.99467 0.00002 0.00002 0.00046 0.00048 1.99515 A16 1.81065 -0.00002 -0.00058 -0.00084 -0.00142 1.80923 A17 1.58496 -0.00004 -0.00157 -0.00115 -0.00272 1.58224 A18 1.78201 -0.00002 0.00177 -0.00041 0.00136 1.78337 A19 2.07382 0.00000 0.00041 0.00025 0.00066 2.07448 A20 2.08771 0.00003 -0.00024 0.00055 0.00031 2.08802 A21 1.99467 0.00002 0.00002 0.00046 0.00048 1.99515 A22 2.13072 0.00007 0.00078 0.00082 0.00160 2.13232 A23 2.04421 -0.00003 -0.00016 0.00010 -0.00006 2.04415 A24 2.04421 -0.00003 -0.00014 0.00010 -0.00004 2.04417 A25 1.81065 -0.00002 -0.00058 -0.00086 -0.00144 1.80921 A26 1.58494 -0.00004 -0.00162 -0.00115 -0.00277 1.58217 A27 1.78198 -0.00002 0.00188 -0.00039 0.00150 1.78348 A28 2.07386 -0.00001 0.00039 0.00021 0.00059 2.07445 A29 2.08770 0.00003 -0.00024 0.00058 0.00035 2.08805 A30 1.99467 0.00002 0.00000 0.00046 0.00046 1.99513 D1 -1.11304 0.00000 -0.00078 -0.00133 -0.00211 -1.11515 D2 1.64066 0.00004 0.00059 0.00164 0.00222 1.64288 D3 -3.08148 0.00003 -0.00261 -0.00052 -0.00313 -3.08461 D4 -0.32779 0.00006 -0.00124 0.00245 0.00121 -0.32658 D5 0.60954 -0.00006 -0.00292 -0.00314 -0.00607 0.60348 D6 -2.91995 -0.00002 -0.00155 -0.00018 -0.00173 -2.92168 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09420 -0.00002 -0.00016 -0.00025 -0.00041 2.09379 D9 -2.18065 -0.00002 -0.00033 -0.00010 -0.00043 -2.18108 D10 2.18065 0.00002 0.00033 0.00010 0.00043 2.18108 D11 -2.00834 0.00000 0.00017 -0.00015 0.00003 -2.00831 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09420 0.00002 0.00016 0.00025 0.00041 -2.09379 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00834 0.00000 -0.00017 0.00015 -0.00003 2.00831 D16 1.11304 0.00000 0.00078 0.00134 0.00212 1.11516 D17 3.08152 -0.00003 0.00247 0.00050 0.00297 3.08449 D18 -0.60955 0.00006 0.00286 0.00313 0.00599 -0.60356 D19 -1.64065 -0.00004 -0.00059 -0.00163 -0.00222 -1.64287 D20 0.32783 -0.00006 0.00110 -0.00247 -0.00137 0.32645 D21 2.91994 0.00002 0.00149 0.00016 0.00164 2.92159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09416 0.00002 0.00012 0.00021 0.00033 -2.09384 D24 2.18067 0.00001 0.00027 0.00007 0.00034 2.18101 D25 -2.18067 -0.00001 -0.00027 -0.00007 -0.00034 -2.18101 D26 2.00835 0.00000 -0.00015 0.00014 -0.00001 2.00834 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09416 -0.00002 -0.00012 -0.00021 -0.00033 2.09384 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00835 0.00000 0.00015 -0.00014 0.00001 -2.00834 D31 -1.11304 0.00000 -0.00078 -0.00134 -0.00212 -1.11516 D32 1.64065 0.00004 0.00059 0.00163 0.00222 1.64287 D33 0.60955 -0.00006 -0.00286 -0.00313 -0.00599 0.60356 D34 -2.91994 -0.00002 -0.00149 -0.00016 -0.00164 -2.92159 D35 -3.08152 0.00003 -0.00247 -0.00050 -0.00297 -3.08449 D36 -0.32783 0.00006 -0.00110 0.00247 0.00137 -0.32645 D37 1.11304 0.00000 0.00078 0.00133 0.00211 1.11515 D38 -0.60954 0.00006 0.00292 0.00314 0.00607 -0.60348 D39 3.08148 -0.00003 0.00261 0.00052 0.00313 3.08461 D40 -1.64066 -0.00004 -0.00059 -0.00164 -0.00222 -1.64288 D41 2.91995 0.00002 0.00155 0.00018 0.00173 2.92168 D42 0.32779 -0.00006 0.00124 -0.00245 -0.00121 0.32658 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008234 0.001800 NO RMS Displacement 0.002170 0.001200 NO Predicted change in Energy=-5.490743D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695891 1.017459 1.098135 2 6 0 0.369555 0.181477 1.427269 3 6 0 0.379412 -1.172754 1.098099 4 6 0 0.379412 -1.172754 -1.098099 5 6 0 0.369555 0.181477 -1.427269 6 6 0 -0.695891 1.017459 -1.098135 7 1 0 -0.637460 2.078479 1.327607 8 1 0 1.334837 0.655373 1.612723 9 1 0 1.334837 0.655373 -1.612723 10 1 0 -1.704243 0.611783 -1.110499 11 1 0 -0.637460 2.078479 -1.327607 12 1 0 -1.704243 0.611783 1.110499 13 1 0 1.254692 -1.775345 1.327453 14 1 0 -0.558192 -1.722516 1.110533 15 1 0 -0.558192 -1.722516 -1.110533 16 1 0 1.254692 -1.775345 -1.327453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393690 0.000000 3 C 2.439940 1.393697 0.000000 4 C 3.282796 2.865576 2.196198 0.000000 5 C 2.865608 2.854538 2.865576 1.393697 0.000000 6 C 2.196269 2.865608 3.282796 2.439940 1.393690 7 H 1.087123 2.150031 3.414267 4.181937 3.493142 8 H 2.125974 1.091210 2.125964 3.406382 3.224577 9 H 3.406422 3.224577 3.406382 2.125964 1.091210 10 H 2.461587 3.305461 3.521945 2.743419 2.141530 11 H 2.648282 3.493142 4.181937 3.414267 2.150031 12 H 1.086968 2.141530 2.743419 3.521945 3.305461 13 H 3.414251 2.150018 1.087122 2.648119 3.493009 14 H 2.743461 2.141547 1.086965 2.461584 3.305502 15 H 3.522022 3.305502 2.461584 1.086965 2.141547 16 H 4.181866 3.493009 2.648119 1.087122 2.150018 6 7 8 9 10 6 C 0.000000 7 H 2.648282 0.000000 8 H 3.406422 2.448771 0.000000 9 H 2.125974 3.815851 3.225445 0.000000 10 H 1.086968 3.038681 4.080913 3.080607 0.000000 11 H 1.087123 2.655213 3.815851 2.448771 1.826571 12 H 2.461587 1.826571 3.080607 4.080913 2.220998 13 H 4.181866 4.293273 2.448712 3.815684 4.516336 14 H 3.522022 3.808014 3.080602 4.080936 3.419850 15 H 2.743461 4.516456 4.080936 3.080602 2.600459 16 H 3.414251 5.047924 3.815684 2.448712 3.807984 11 12 13 14 15 11 H 0.000000 12 H 3.038681 0.000000 13 H 5.047924 3.807984 0.000000 14 H 4.516456 2.600459 1.826579 0.000000 15 H 3.808014 3.419850 3.038604 2.221067 0.000000 16 H 4.293273 4.516336 2.654907 3.038604 1.826579 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 -0.370515 -1.175698 1.098135 2 6 0 -0.370515 0.178571 1.427269 3 6 0 0.688818 1.022284 1.098099 4 6 0 0.688818 1.022284 -1.098099 5 6 0 -0.370515 0.178571 -1.427269 6 6 0 -0.370515 -1.175698 -1.098135 7 1 0 -1.241323 -1.784690 1.327607 8 1 0 -1.339207 0.645455 1.612723 9 1 0 -1.339207 0.645455 -1.612723 10 1 0 0.571093 -1.718580 -1.110499 11 1 0 -1.241323 -1.784690 -1.327607 12 1 0 0.571093 -1.718580 1.110499 13 1 0 0.622590 2.082870 1.327453 14 1 0 1.700111 0.624005 1.110533 15 1 0 1.700111 0.624005 -1.110533 16 1 0 0.622590 2.082870 -1.327453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4440522 3.5847799 2.2875940 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 225.3482733302 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\TS Activation Energies\Boat TS_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974894 0.000000 0.000000 0.222669 Ang= 25.73 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) = -234.543069760 A.U. after 8 cycles NFock= 8 Conv=0.45D-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 -0.000099174 0.000013440 0.000459429 2 6 0.000083044 0.000036252 -0.000134564 3 6 -0.000054777 -0.000082189 0.000443600 4 6 -0.000054777 -0.000082189 -0.000443600 5 6 0.000083044 0.000036252 0.000134564 6 6 -0.000099174 0.000013440 -0.000459429 7 1 0.000035648 0.000014364 -0.000168628 8 1 -0.000047510 -0.000024209 0.000078008 9 1 -0.000047510 -0.000024209 -0.000078008 10 1 0.000044575 -0.000022338 0.000007368 11 1 0.000035648 0.000014364 0.000168628 12 1 0.000044575 -0.000022338 -0.000007368 13 1 0.000029958 0.000016591 -0.000162080 14 1 0.000008236 0.000048087 -0.000008941 15 1 0.000008236 0.000048087 0.000008941 16 1 0.000029958 0.000016591 0.000162080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459429 RMS 0.000147934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253216 RMS 0.000058207 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= -7.59D-06 DEPred=-5.49D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 8.4853D-01 6.7893D-02 Trust test= 1.38D+00 RLast= 2.26D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00666 0.01112 0.01516 0.02459 0.02489 Eigenvalues --- 0.04356 0.04528 0.05469 0.05958 0.06269 Eigenvalues --- 0.06474 0.06571 0.06701 0.06908 0.07485 Eigenvalues --- 0.07920 0.08069 0.08316 0.08364 0.08740 Eigenvalues --- 0.08900 0.10084 0.13457 0.14958 0.14978 Eigenvalues --- 0.16005 0.19374 0.22757 0.36434 0.36498 Eigenvalues --- 0.36698 0.36700 0.36702 0.36737 0.36737 Eigenvalues --- 0.36737 0.36799 0.38284 0.43894 0.46515 Eigenvalues --- 0.48311 0.50882 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.19459415D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04477 -1.28784 0.17171 0.07135 Iteration 1 RMS(Cart)= 0.00165237 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 ClnCor: largest displacement from symmetrization is 2.63D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63369 0.00001 0.00015 -0.00055 -0.00041 2.63328 R2 4.15035 0.00025 0.00879 0.00258 0.01137 4.16172 R3 2.05436 -0.00002 0.00004 -0.00015 -0.00012 2.05425 R4 2.05407 -0.00003 -0.00021 0.00005 -0.00016 2.05391 R5 2.63370 0.00001 0.00013 -0.00055 -0.00042 2.63328 R6 2.06209 -0.00004 -0.00011 0.00000 -0.00010 2.06198 R7 4.15021 0.00025 0.00869 0.00242 0.01111 4.16133 R8 2.05436 -0.00002 0.00004 -0.00015 -0.00011 2.05425 R9 2.05407 -0.00003 -0.00021 0.00005 -0.00017 2.05390 R10 2.63370 0.00001 0.00013 -0.00055 -0.00042 2.63328 R11 2.05407 -0.00003 -0.00021 0.00005 -0.00017 2.05390 R12 2.05436 -0.00002 0.00004 -0.00015 -0.00011 2.05425 R13 2.63369 0.00001 0.00015 -0.00055 -0.00041 2.63328 R14 2.06209 -0.00004 -0.00011 0.00000 -0.00010 2.06198 R15 2.05407 -0.00003 -0.00021 0.00005 -0.00016 2.05391 R16 2.05436 -0.00002 0.00004 -0.00015 -0.00012 2.05425 A1 1.80921 0.00000 -0.00090 -0.00049 -0.00139 1.80782 A2 2.08805 0.00005 0.00051 0.00011 0.00062 2.08867 A3 2.07445 -0.00002 0.00022 0.00042 0.00064 2.07509 A4 1.78348 -0.00012 0.00018 -0.00111 -0.00093 1.78255 A5 1.58217 0.00002 -0.00164 -0.00043 -0.00208 1.58009 A6 1.99513 0.00002 0.00049 0.00056 0.00104 1.99618 A7 2.13232 -0.00007 0.00102 -0.00018 0.00084 2.13316 A8 2.04417 0.00003 0.00004 0.00029 0.00033 2.04450 A9 2.04415 0.00003 0.00003 0.00029 0.00032 2.04446 A10 1.80923 0.00000 -0.00088 -0.00046 -0.00134 1.80789 A11 2.08802 0.00005 0.00048 0.00008 0.00056 2.08858 A12 2.07448 -0.00002 0.00027 0.00043 0.00070 2.07518 A13 1.78337 -0.00012 0.00012 -0.00108 -0.00096 1.78241 A14 1.58224 0.00001 -0.00163 -0.00043 -0.00206 1.58017 A15 1.99515 0.00002 0.00049 0.00055 0.00103 1.99618 A16 1.80923 0.00000 -0.00088 -0.00046 -0.00134 1.80789 A17 1.58224 0.00001 -0.00163 -0.00043 -0.00206 1.58017 A18 1.78337 -0.00012 0.00012 -0.00108 -0.00096 1.78241 A19 2.07448 -0.00002 0.00027 0.00043 0.00070 2.07518 A20 2.08802 0.00005 0.00048 0.00008 0.00056 2.08858 A21 1.99515 0.00002 0.00049 0.00055 0.00103 1.99618 A22 2.13232 -0.00007 0.00102 -0.00018 0.00084 2.13316 A23 2.04415 0.00003 0.00003 0.00029 0.00032 2.04446 A24 2.04417 0.00003 0.00004 0.00029 0.00033 2.04450 A25 1.80921 0.00000 -0.00090 -0.00049 -0.00139 1.80782 A26 1.58217 0.00002 -0.00164 -0.00043 -0.00208 1.58009 A27 1.78348 -0.00012 0.00018 -0.00111 -0.00093 1.78255 A28 2.07445 -0.00002 0.00022 0.00042 0.00064 2.07509 A29 2.08805 0.00005 0.00051 0.00011 0.00062 2.08867 A30 1.99513 0.00002 0.00049 0.00056 0.00104 1.99618 D1 -1.11515 -0.00003 -0.00131 -0.00111 -0.00242 -1.11757 D2 1.64288 -0.00002 0.00191 0.00014 0.00205 1.64493 D3 -3.08461 0.00009 -0.00114 0.00058 -0.00056 -3.08517 D4 -0.32658 0.00010 0.00207 0.00184 0.00391 -0.32267 D5 0.60348 -0.00002 -0.00373 -0.00178 -0.00550 0.59797 D6 -2.92168 -0.00001 -0.00051 -0.00052 -0.00103 -2.92271 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09379 -0.00002 -0.00038 0.00024 -0.00014 2.09365 D9 -2.18108 -0.00001 -0.00026 0.00058 0.00032 -2.18076 D10 2.18108 0.00001 0.00026 -0.00058 -0.00032 2.18076 D11 -2.00831 -0.00001 -0.00012 -0.00035 -0.00047 -2.00878 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09379 0.00002 0.00038 -0.00024 0.00014 -2.09365 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00831 0.00001 0.00012 0.00035 0.00047 2.00878 D16 1.11516 0.00003 0.00132 0.00112 0.00244 1.11761 D17 3.08449 -0.00009 0.00108 -0.00052 0.00055 3.08504 D18 -0.60356 0.00002 0.00369 0.00177 0.00546 -0.59810 D19 -1.64287 0.00002 -0.00190 -0.00013 -0.00203 -1.64490 D20 0.32645 -0.00010 -0.00214 -0.00178 -0.00392 0.32253 D21 2.92159 0.00001 0.00047 0.00052 0.00099 2.92257 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09384 0.00002 0.00032 -0.00026 0.00007 -2.09377 D24 2.18101 0.00000 0.00021 -0.00059 -0.00039 2.18062 D25 -2.18101 0.00000 -0.00021 0.00059 0.00039 -2.18062 D26 2.00834 0.00001 0.00011 0.00033 0.00045 2.00879 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09384 -0.00002 -0.00032 0.00026 -0.00007 2.09377 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00834 -0.00001 -0.00011 -0.00033 -0.00045 -2.00879 D31 -1.11516 -0.00003 -0.00132 -0.00112 -0.00244 -1.11761 D32 1.64287 -0.00002 0.00190 0.00013 0.00203 1.64490 D33 0.60356 -0.00002 -0.00369 -0.00177 -0.00546 0.59810 D34 -2.92159 -0.00001 -0.00047 -0.00052 -0.00099 -2.92257 D35 -3.08449 0.00009 -0.00108 0.00052 -0.00055 -3.08504 D36 -0.32645 0.00010 0.00214 0.00178 0.00392 -0.32253 D37 1.11515 0.00003 0.00131 0.00111 0.00242 1.11757 D38 -0.60348 0.00002 0.00373 0.00178 0.00550 -0.59797 D39 3.08461 -0.00009 0.00114 -0.00058 0.00056 3.08517 D40 -1.64288 0.00002 -0.00191 -0.00014 -0.00205 -1.64493 D41 2.92168 0.00001 0.00051 0.00052 0.00103 2.92271 D42 0.32658 -0.00010 -0.00207 -0.00184 -0.00391 0.32267 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.005684 0.001800 NO RMS Displacement 0.001653 0.001200 NO Predicted change in Energy=-3.025995D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696032 1.017506 1.101143 2 6 0 0.369770 0.181577 1.428340 3 6 0 0.379334 -1.172880 1.101040 4 6 0 0.379334 -1.172880 -1.101040 5 6 0 0.369770 0.181577 -1.428340 6 6 0 -0.696032 1.017506 -1.101143 7 1 0 -0.637453 2.078672 1.329612 8 1 0 1.334804 0.655324 1.615130 9 1 0 1.334804 0.655324 -1.615130 10 1 0 -1.704193 0.611517 -1.111249 11 1 0 -0.637453 2.078672 -1.329612 12 1 0 -1.704193 0.611517 1.111249 13 1 0 1.254849 -1.775415 1.329363 14 1 0 -0.558370 -1.722345 1.111231 15 1 0 -0.558370 -1.722345 -1.111231 16 1 0 1.254849 -1.775415 -1.329363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393474 0.000000 3 C 2.440124 1.393474 0.000000 4 C 3.286915 2.869218 2.202080 0.000000 5 C 2.869320 2.856681 2.869218 1.393474 0.000000 6 C 2.202285 2.869320 3.286915 2.440124 1.393474 7 H 1.087061 2.150166 3.414482 4.185034 3.495678 8 H 2.125949 1.091155 2.125922 3.410695 3.227761 9 H 3.410808 3.227761 3.410695 2.125922 1.091155 10 H 2.464933 3.306915 3.524114 2.743221 2.141662 11 H 2.652936 3.495678 4.185034 3.414482 2.150166 12 H 1.086885 2.141662 2.743221 3.524114 3.306915 13 H 3.414445 2.150112 1.087064 2.652628 3.495441 14 H 2.743326 2.141709 1.086878 2.464821 3.306929 15 H 3.524249 3.306929 2.464821 1.086878 2.141709 16 H 4.184938 3.495441 2.652628 1.087064 2.150112 6 7 8 9 10 6 C 0.000000 7 H 2.652936 0.000000 8 H 3.410808 2.448926 0.000000 9 H 2.125949 3.819322 3.230261 0.000000 10 H 1.086885 3.041099 4.082961 3.080799 0.000000 11 H 1.087061 2.659224 3.819322 2.448926 1.827064 12 H 2.464933 1.827064 3.080799 4.082961 2.222498 13 H 4.184938 4.293576 2.448786 3.819022 4.517739 14 H 3.524249 3.808106 3.080801 4.082948 3.420415 15 H 2.743326 4.517930 4.082948 3.080801 2.599966 16 H 3.414445 5.050242 3.819022 2.448786 3.808012 11 12 13 14 15 11 H 0.000000 12 H 3.041099 0.000000 13 H 5.050242 3.808012 0.000000 14 H 4.517930 2.599966 1.827064 0.000000 15 H 3.808106 3.420415 3.040901 2.222462 0.000000 16 H 4.293576 4.517739 2.658726 3.040901 1.827064 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 -0.370688 -1.175763 1.101143 2 6 0 -0.370688 0.178752 1.428340 3 6 0 0.689165 1.022171 1.101040 4 6 0 0.689165 1.022171 -1.101040 5 6 0 -0.370688 0.178752 -1.428340 6 6 0 -0.370688 -1.175763 -1.101143 7 1 0 -1.241819 -1.784560 1.329612 8 1 0 -1.339022 0.645721 1.615130 9 1 0 -1.339022 0.645721 -1.615130 10 1 0 0.570945 -1.718482 -1.111249 11 1 0 -1.241819 -1.784560 -1.329612 12 1 0 0.570945 -1.718482 1.111249 13 1 0 0.622952 2.082922 1.329363 14 1 0 1.700209 0.623437 1.111231 15 1 0 1.700209 0.623437 -1.111231 16 1 0 0.622952 2.082922 -1.329363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4433414 3.5736799 2.2830337 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 225.2228104932 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\TS Activation Energies\Boat TS_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000098 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) = -234.543075460 A.U. after 8 cycles NFock= 8 Conv=0.32D-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 -0.000032942 -0.000000954 0.000252710 2 6 0.000019713 0.000025472 -0.000108207 3 6 -0.000012737 -0.000039972 0.000223828 4 6 -0.000012737 -0.000039972 -0.000223828 5 6 0.000019713 0.000025472 0.000108207 6 6 -0.000032942 -0.000000954 -0.000252710 7 1 0.000014159 0.000016148 -0.000147232 8 1 -0.000019876 -0.000009737 0.000031958 9 1 -0.000019876 -0.000009737 -0.000031958 10 1 0.000019237 -0.000011324 -0.000009359 11 1 0.000014159 0.000016148 0.000147232 12 1 0.000019237 -0.000011324 0.000009359 13 1 0.000014911 -0.000003463 -0.000139992 14 1 -0.000002465 0.000023830 0.000012190 15 1 -0.000002465 0.000023830 -0.000012190 16 1 0.000014911 -0.000003463 0.000139992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252710 RMS 0.000085231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112192 RMS 0.000041056 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= -5.70D-06 DEPred=-3.03D-06 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 8.4853D-01 6.8394D-02 Trust test= 1.88D+00 RLast= 2.28D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00665 0.00828 0.01518 0.02387 0.02456 Eigenvalues --- 0.04348 0.04536 0.04806 0.05467 0.06264 Eigenvalues --- 0.06481 0.06696 0.06895 0.06919 0.07470 Eigenvalues --- 0.07920 0.08069 0.08313 0.08362 0.08901 Eigenvalues --- 0.09075 0.10070 0.12016 0.14981 0.14999 Eigenvalues --- 0.15981 0.19364 0.22013 0.36434 0.36475 Eigenvalues --- 0.36698 0.36700 0.36702 0.36737 0.36737 Eigenvalues --- 0.36737 0.36777 0.37941 0.43906 0.46519 Eigenvalues --- 0.48327 0.51159 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.26722561D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.30668 -1.88369 0.43729 0.21416 -0.07444 Iteration 1 RMS(Cart)= 0.00104758 RMS(Int)= 0.00000330 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 ClnCor: largest displacement from symmetrization is 2.30D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63328 -0.00001 -0.00018 -0.00017 -0.00036 2.63293 R2 4.16172 0.00007 0.00725 0.00050 0.00775 4.16947 R3 2.05425 -0.00001 -0.00008 -0.00007 -0.00015 2.05410 R4 2.05391 -0.00001 0.00003 -0.00017 -0.00013 2.05378 R5 2.63328 0.00001 -0.00019 -0.00009 -0.00028 2.63300 R6 2.06198 -0.00002 -0.00001 -0.00010 -0.00011 2.06187 R7 4.16133 0.00006 0.00698 0.00033 0.00731 4.16864 R8 2.05425 -0.00001 -0.00007 -0.00008 -0.00014 2.05411 R9 2.05390 -0.00001 0.00003 -0.00016 -0.00013 2.05377 R10 2.63328 0.00001 -0.00019 -0.00009 -0.00028 2.63300 R11 2.05390 -0.00001 0.00003 -0.00016 -0.00013 2.05377 R12 2.05425 -0.00001 -0.00007 -0.00008 -0.00014 2.05411 R13 2.63328 -0.00001 -0.00018 -0.00017 -0.00036 2.63293 R14 2.06198 -0.00002 -0.00001 -0.00010 -0.00011 2.06187 R15 2.05391 -0.00001 0.00003 -0.00017 -0.00013 2.05378 R16 2.05425 -0.00001 -0.00008 -0.00007 -0.00015 2.05410 A1 1.80782 -0.00001 -0.00103 -0.00025 -0.00128 1.80654 A2 2.08867 0.00006 0.00067 0.00030 0.00096 2.08963 A3 2.07509 -0.00002 0.00051 0.00002 0.00053 2.07562 A4 1.78255 -0.00011 -0.00239 -0.00037 -0.00276 1.77979 A5 1.58009 0.00004 -0.00090 0.00014 -0.00075 1.57934 A6 1.99618 0.00001 0.00109 -0.00007 0.00102 1.99719 A7 2.13316 -0.00003 0.00011 0.00032 0.00043 2.13359 A8 2.04450 0.00001 0.00049 -0.00022 0.00027 2.04477 A9 2.04446 0.00002 0.00049 -0.00020 0.00028 2.04475 A10 1.80789 -0.00001 -0.00097 -0.00023 -0.00120 1.80669 A11 2.08858 0.00006 0.00061 0.00037 0.00097 2.08954 A12 2.07518 -0.00002 0.00055 -0.00011 0.00045 2.07562 A13 1.78241 -0.00011 -0.00233 -0.00033 -0.00266 1.77975 A14 1.58017 0.00004 -0.00092 0.00022 -0.00070 1.57947 A15 1.99618 0.00000 0.00106 -0.00009 0.00096 1.99715 A16 1.80789 -0.00001 -0.00097 -0.00023 -0.00120 1.80669 A17 1.58017 0.00004 -0.00092 0.00022 -0.00070 1.57947 A18 1.78241 -0.00011 -0.00233 -0.00033 -0.00266 1.77975 A19 2.07518 -0.00002 0.00055 -0.00011 0.00045 2.07562 A20 2.08858 0.00006 0.00061 0.00037 0.00097 2.08954 A21 1.99618 0.00000 0.00106 -0.00009 0.00096 1.99715 A22 2.13316 -0.00003 0.00011 0.00032 0.00043 2.13359 A23 2.04446 0.00002 0.00049 -0.00020 0.00028 2.04475 A24 2.04450 0.00001 0.00049 -0.00022 0.00027 2.04477 A25 1.80782 -0.00001 -0.00103 -0.00025 -0.00128 1.80654 A26 1.58009 0.00004 -0.00090 0.00014 -0.00075 1.57934 A27 1.78255 -0.00011 -0.00239 -0.00037 -0.00276 1.77979 A28 2.07509 -0.00002 0.00051 0.00002 0.00053 2.07562 A29 2.08867 0.00006 0.00067 0.00030 0.00096 2.08963 A30 1.99618 0.00001 0.00109 -0.00007 0.00102 1.99719 D1 -1.11757 -0.00005 -0.00206 -0.00032 -0.00238 -1.11995 D2 1.64493 -0.00004 0.00129 -0.00068 0.00062 1.64555 D3 -3.08517 0.00008 0.00134 0.00018 0.00152 -3.08365 D4 -0.32267 0.00008 0.00469 -0.00018 0.00452 -0.31815 D5 0.59797 -0.00001 -0.00357 -0.00029 -0.00386 0.59411 D6 -2.92271 -0.00001 -0.00022 -0.00065 -0.00087 -2.92358 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09365 -0.00001 0.00013 0.00002 0.00014 2.09379 D9 -2.18076 -0.00001 0.00076 -0.00006 0.00070 -2.18005 D10 2.18076 0.00001 -0.00076 0.00006 -0.00070 2.18005 D11 -2.00878 0.00000 -0.00064 0.00008 -0.00056 -2.00934 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09365 0.00001 -0.00013 -0.00002 -0.00014 -2.09379 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00878 0.00000 0.00064 -0.00008 0.00056 2.00934 D16 1.11761 0.00005 0.00209 0.00033 0.00242 1.12003 D17 3.08504 -0.00007 -0.00123 -0.00007 -0.00130 3.08374 D18 -0.59810 0.00001 0.00357 0.00024 0.00382 -0.59428 D19 -1.64490 0.00004 -0.00127 0.00069 -0.00057 -1.64548 D20 0.32253 -0.00008 -0.00458 0.00029 -0.00429 0.31824 D21 2.92257 0.00001 0.00022 0.00061 0.00083 2.92340 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09377 0.00001 -0.00017 0.00008 -0.00009 -2.09386 D24 2.18062 0.00001 -0.00078 0.00016 -0.00062 2.18001 D25 -2.18062 -0.00001 0.00078 -0.00016 0.00062 -2.18001 D26 2.00879 0.00000 0.00061 -0.00008 0.00053 2.00932 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09377 -0.00001 0.00017 -0.00008 0.00009 2.09386 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00879 0.00000 -0.00061 0.00008 -0.00053 -2.00932 D31 -1.11761 -0.00005 -0.00209 -0.00033 -0.00242 -1.12003 D32 1.64490 -0.00004 0.00127 -0.00069 0.00057 1.64548 D33 0.59810 -0.00001 -0.00357 -0.00024 -0.00382 0.59428 D34 -2.92257 -0.00001 -0.00022 -0.00061 -0.00083 -2.92340 D35 -3.08504 0.00007 0.00123 0.00007 0.00130 -3.08374 D36 -0.32253 0.00008 0.00458 -0.00029 0.00429 -0.31824 D37 1.11757 0.00005 0.00206 0.00032 0.00238 1.11995 D38 -0.59797 0.00001 0.00357 0.00029 0.00386 -0.59411 D39 3.08517 -0.00008 -0.00134 -0.00018 -0.00152 3.08365 D40 -1.64493 0.00004 -0.00129 0.00068 -0.00062 -1.64555 D41 2.92271 0.00001 0.00022 0.00065 0.00087 2.92358 D42 0.32267 -0.00008 -0.00469 0.00018 -0.00452 0.31815 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.003875 0.001800 NO RMS Displacement 0.001048 0.001200 YES Predicted change in Energy=-1.387926D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696286 1.017368 1.103193 2 6 0 0.370025 0.181708 1.428613 3 6 0 0.379101 -1.173000 1.102974 4 6 0 0.379101 -1.173000 -1.102974 5 6 0 0.370025 0.181708 -1.428613 6 6 0 -0.696286 1.017368 -1.103193 7 1 0 -0.637343 2.079064 1.328716 8 1 0 1.334993 0.655446 1.615426 9 1 0 1.334993 0.655446 -1.615426 10 1 0 -1.704288 0.611154 -1.112478 11 1 0 -0.637343 2.079064 -1.328716 12 1 0 -1.704288 0.611154 1.112478 13 1 0 1.255207 -1.775611 1.328453 14 1 0 -0.558701 -1.722175 1.112404 15 1 0 -0.558701 -1.722175 -1.112404 16 1 0 1.255207 -1.775611 -1.328453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393285 0.000000 3 C 2.440116 1.393326 0.000000 4 C 3.289581 2.871280 2.205948 0.000000 5 C 2.871478 2.857225 2.871280 1.393326 0.000000 6 C 2.206386 2.871478 3.289581 2.440116 1.393285 7 H 1.086984 2.150518 3.414680 4.185952 3.495370 8 H 2.125903 1.091096 2.125923 3.412718 3.228276 9 H 3.412913 3.228276 3.412718 2.125923 1.091096 10 H 2.467849 3.308223 3.525896 2.742956 2.141761 11 H 2.654215 3.495370 4.185952 3.414680 2.150518 12 H 1.086814 2.141761 2.742956 3.525896 3.308223 13 H 3.414645 2.150506 1.086988 2.653778 3.495148 14 H 2.743012 2.141796 1.086810 2.467584 3.308183 15 H 3.526032 3.308183 2.467584 1.086810 2.141796 16 H 4.185924 3.495148 2.653778 1.086988 2.150506 6 7 8 9 10 6 C 0.000000 7 H 2.654215 0.000000 8 H 3.412913 2.449286 0.000000 9 H 2.125903 3.819001 3.230852 0.000000 10 H 1.086814 3.041803 4.084196 3.080933 0.000000 11 H 1.086984 2.657433 3.819001 2.449286 1.827537 12 H 2.467849 1.827537 3.080933 4.084196 2.224957 13 H 4.185924 4.294213 2.449236 3.818747 4.518120 14 H 3.526032 3.808201 3.080940 4.084142 3.421535 15 H 2.743012 4.518260 4.084142 3.080940 2.599384 16 H 3.414645 5.049833 3.818747 2.449236 3.808137 11 12 13 14 15 11 H 0.000000 12 H 3.041803 0.000000 13 H 5.049833 3.808137 0.000000 14 H 4.518260 2.599384 1.827511 0.000000 15 H 3.808201 3.421535 3.041530 2.224809 0.000000 16 H 4.294213 4.518120 2.656906 3.041530 1.827511 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 -0.370932 -1.175711 1.103193 2 6 0 -0.370932 0.179039 1.428613 3 6 0 0.689747 1.021817 1.102974 4 6 0 0.689747 1.021817 -1.102974 5 6 0 -0.370932 0.179039 -1.428613 6 6 0 -0.370932 -1.175711 -1.103193 7 1 0 -1.242942 -1.784211 1.328716 8 1 0 -1.339035 0.646337 1.615426 9 1 0 -1.339035 0.646337 -1.615426 10 1 0 0.570568 -1.718532 -1.112478 11 1 0 -1.242942 -1.784211 -1.328716 12 1 0 0.570568 -1.718532 1.112478 13 1 0 0.623642 2.083105 1.328453 14 1 0 1.700470 0.622433 1.112404 15 1 0 1.700470 0.622433 -1.112404 16 1 0 0.623642 2.083105 -1.328453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4426820 3.5674402 2.2806175 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 225.1535287532 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\TS Activation Energies\Boat TS_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000192 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) = -234.543078069 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 0.000039145 -0.000013013 0.000046604 2 6 -0.000035008 0.000002201 -0.000005459 3 6 0.000015005 0.000018289 -0.000008230 4 6 0.000015005 0.000018289 0.000008230 5 6 -0.000035008 0.000002201 0.000005459 6 6 0.000039145 -0.000013013 -0.000046604 7 1 -0.000004531 0.000002302 -0.000021987 8 1 0.000015736 0.000006244 -0.000021773 9 1 0.000015736 0.000006244 0.000021773 10 1 -0.000013484 0.000000658 -0.000004338 11 1 -0.000004531 0.000002302 0.000021987 12 1 -0.000013484 0.000000658 0.000004338 13 1 -0.000004952 -0.000006434 -0.000016998 14 1 -0.000011911 -0.000010247 0.000012274 15 1 -0.000011911 -0.000010247 -0.000012274 16 1 -0.000004952 -0.000006434 0.000016998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046604 RMS 0.000018240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025772 RMS 0.000011363 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= -2.61D-06 DEPred=-1.39D-06 R= 1.88D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 8.4853D-01 5.4983D-02 Trust test= 1.88D+00 RLast= 1.83D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00664 0.00844 0.01520 0.02363 0.02454 Eigenvalues --- 0.03669 0.04346 0.04548 0.05469 0.06260 Eigenvalues --- 0.06482 0.06687 0.06885 0.06966 0.07369 Eigenvalues --- 0.07926 0.08079 0.08313 0.08359 0.08895 Eigenvalues --- 0.08973 0.09629 0.10058 0.14995 0.15013 Eigenvalues --- 0.15961 0.19352 0.22123 0.36434 0.36493 Eigenvalues --- 0.36698 0.36700 0.36702 0.36737 0.36737 Eigenvalues --- 0.36737 0.36776 0.39501 0.43911 0.46522 Eigenvalues --- 0.48334 0.51529 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.76888982D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30639 -0.54395 0.24013 0.03416 -0.03673 Iteration 1 RMS(Cart)= 0.00033699 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000053 ClnCor: largest displacement from symmetrization is 8.08D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63293 -0.00003 -0.00008 -0.00001 -0.00009 2.63284 R2 4.16947 0.00001 0.00006 0.00049 0.00054 4.17001 R3 2.05410 0.00000 -0.00003 0.00001 -0.00002 2.05408 R4 2.05378 0.00001 -0.00002 0.00005 0.00003 2.05381 R5 2.63300 0.00000 -0.00005 0.00003 -0.00002 2.63298 R6 2.06187 0.00001 -0.00002 0.00005 0.00003 2.06190 R7 4.16864 -0.00002 -0.00002 0.00002 0.00000 4.16864 R8 2.05411 0.00000 -0.00003 0.00001 -0.00002 2.05409 R9 2.05377 0.00001 -0.00002 0.00005 0.00004 2.05381 R10 2.63300 0.00000 -0.00005 0.00003 -0.00002 2.63298 R11 2.05377 0.00001 -0.00002 0.00005 0.00004 2.05381 R12 2.05411 0.00000 -0.00003 0.00001 -0.00002 2.05409 R13 2.63293 -0.00003 -0.00008 -0.00001 -0.00009 2.63284 R14 2.06187 0.00001 -0.00002 0.00005 0.00003 2.06190 R15 2.05378 0.00001 -0.00002 0.00005 0.00003 2.05381 R16 2.05410 0.00000 -0.00003 0.00001 -0.00002 2.05408 A1 1.80654 -0.00001 -0.00012 -0.00009 -0.00021 1.80632 A2 2.08963 0.00001 0.00013 0.00003 0.00016 2.08978 A3 2.07562 0.00000 0.00005 0.00005 0.00009 2.07571 A4 1.77979 -0.00002 -0.00046 -0.00005 -0.00051 1.77928 A5 1.57934 0.00002 0.00011 0.00007 0.00019 1.57953 A6 1.99719 -0.00001 0.00006 -0.00003 0.00003 1.99722 A7 2.13359 0.00001 0.00000 0.00000 0.00000 2.13359 A8 2.04477 0.00000 -0.00001 -0.00004 -0.00004 2.04473 A9 2.04475 0.00000 0.00000 -0.00004 -0.00004 2.04470 A10 1.80669 -0.00001 -0.00011 -0.00001 -0.00011 1.80658 A11 2.08954 0.00001 0.00014 -0.00003 0.00012 2.08966 A12 2.07562 0.00000 0.00001 0.00003 0.00004 2.07567 A13 1.77975 -0.00002 -0.00043 -0.00004 -0.00048 1.77927 A14 1.57947 0.00002 0.00013 0.00014 0.00028 1.57975 A15 1.99715 -0.00001 0.00005 -0.00005 0.00001 1.99715 A16 1.80669 -0.00001 -0.00011 -0.00001 -0.00011 1.80658 A17 1.57947 0.00002 0.00013 0.00014 0.00028 1.57975 A18 1.77975 -0.00002 -0.00043 -0.00004 -0.00048 1.77927 A19 2.07562 0.00000 0.00001 0.00003 0.00004 2.07567 A20 2.08954 0.00001 0.00014 -0.00003 0.00012 2.08966 A21 1.99715 -0.00001 0.00005 -0.00005 0.00001 1.99715 A22 2.13359 0.00001 0.00000 0.00000 0.00000 2.13359 A23 2.04475 0.00000 0.00000 -0.00004 -0.00004 2.04470 A24 2.04477 0.00000 -0.00001 -0.00004 -0.00004 2.04473 A25 1.80654 -0.00001 -0.00012 -0.00009 -0.00021 1.80632 A26 1.57934 0.00002 0.00011 0.00007 0.00019 1.57953 A27 1.77979 -0.00002 -0.00046 -0.00005 -0.00051 1.77928 A28 2.07562 0.00000 0.00005 0.00005 0.00009 2.07571 A29 2.08963 0.00001 0.00013 0.00003 0.00016 2.08978 A30 1.99719 -0.00001 0.00006 -0.00003 0.00003 1.99722 D1 -1.11995 -0.00002 -0.00024 -0.00009 -0.00032 -1.12027 D2 1.64555 -0.00002 -0.00024 -0.00034 -0.00059 1.64496 D3 -3.08365 0.00001 0.00036 0.00003 0.00039 -3.08326 D4 -0.31815 0.00001 0.00035 -0.00022 0.00013 -0.31802 D5 0.59411 0.00000 -0.00016 -0.00004 -0.00020 0.59391 D6 -2.92358 -0.00001 -0.00016 -0.00030 -0.00046 -2.92404 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09379 0.00000 0.00006 0.00005 0.00012 2.09391 D9 -2.18005 0.00000 0.00011 0.00003 0.00014 -2.17991 D10 2.18005 0.00000 -0.00011 -0.00003 -0.00014 2.17991 D11 -2.00934 0.00000 -0.00005 0.00002 -0.00002 -2.00936 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09379 0.00000 -0.00006 -0.00005 -0.00012 -2.09391 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00934 0.00000 0.00005 -0.00002 0.00002 2.00936 D16 1.12003 0.00002 0.00024 0.00013 0.00037 1.12040 D17 3.08374 -0.00001 -0.00030 0.00006 -0.00025 3.08350 D18 -0.59428 0.00000 0.00015 -0.00005 0.00010 -0.59418 D19 -1.64548 0.00002 0.00025 0.00039 0.00064 -1.64484 D20 0.31824 0.00000 -0.00029 0.00031 0.00002 0.31826 D21 2.92340 0.00000 0.00016 0.00021 0.00036 2.92376 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09386 0.00000 -0.00003 -0.00007 -0.00011 -2.09397 D24 2.18001 0.00000 -0.00007 -0.00005 -0.00013 2.17988 D25 -2.18001 0.00000 0.00007 0.00005 0.00013 -2.17988 D26 2.00932 0.00000 0.00004 -0.00002 0.00002 2.00934 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09386 0.00000 0.00003 0.00007 0.00011 2.09397 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00932 0.00000 -0.00004 0.00002 -0.00002 -2.00934 D31 -1.12003 -0.00002 -0.00024 -0.00013 -0.00037 -1.12040 D32 1.64548 -0.00002 -0.00025 -0.00039 -0.00064 1.64484 D33 0.59428 0.00000 -0.00015 0.00005 -0.00010 0.59418 D34 -2.92340 0.00000 -0.00016 -0.00021 -0.00036 -2.92376 D35 -3.08374 0.00001 0.00030 -0.00006 0.00025 -3.08350 D36 -0.31824 0.00000 0.00029 -0.00031 -0.00002 -0.31826 D37 1.11995 0.00002 0.00024 0.00009 0.00032 1.12027 D38 -0.59411 0.00000 0.00016 0.00004 0.00020 -0.59391 D39 3.08365 -0.00001 -0.00036 -0.00003 -0.00039 3.08326 D40 -1.64555 0.00002 0.00024 0.00034 0.00059 -1.64496 D41 2.92358 0.00001 0.00016 0.00030 0.00046 2.92404 D42 0.31815 -0.00001 -0.00035 0.00022 -0.00013 0.31802 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001540 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-6.797760D-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) 2.2064 -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) 2.2059 -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) 103.5069 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7268 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9242 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9745 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.4895 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4307 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2458 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1568 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1554 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.5158 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7219 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9244 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.972 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.4972 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4281 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.5158 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.4972 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.972 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9244 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7219 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4281 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2458 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1554 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1568 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.5069 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.4895 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9745 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9242 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7268 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4307 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -64.1684 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 94.283 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -176.6802 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -18.2288 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 34.0399 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -167.5087 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 119.9656 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -124.9079 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 124.9079 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -115.1266 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -119.9656 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 115.1266 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 64.1728 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 176.6855 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -34.0499 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -94.2789 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) 18.2338 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 167.4984 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -119.9693 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 124.9052 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -124.9052 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 115.1255 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 119.9693 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -115.1255 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -64.1728 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) 94.2789 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) 34.0499 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) -167.4984 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -176.6855 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) -18.2338 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) 64.1684 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) -34.0399 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 176.6802 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) -94.283 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 167.5087 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) 18.2288 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696286 1.017368 1.103193 2 6 0 0.370025 0.181708 1.428613 3 6 0 0.379101 -1.173000 1.102974 4 6 0 0.379101 -1.173000 -1.102974 5 6 0 0.370025 0.181708 -1.428613 6 6 0 -0.696286 1.017368 -1.103193 7 1 0 -0.637343 2.079064 1.328716 8 1 0 1.334993 0.655446 1.615426 9 1 0 1.334993 0.655446 -1.615426 10 1 0 -1.704288 0.611154 -1.112478 11 1 0 -0.637343 2.079064 -1.328716 12 1 0 -1.704288 0.611154 1.112478 13 1 0 1.255207 -1.775611 1.328453 14 1 0 -0.558701 -1.722175 1.112404 15 1 0 -0.558701 -1.722175 -1.112404 16 1 0 1.255207 -1.775611 -1.328453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393285 0.000000 3 C 2.440116 1.393326 0.000000 4 C 3.289581 2.871280 2.205948 0.000000 5 C 2.871478 2.857225 2.871280 1.393326 0.000000 6 C 2.206386 2.871478 3.289581 2.440116 1.393285 7 H 1.086984 2.150518 3.414680 4.185952 3.495370 8 H 2.125903 1.091096 2.125923 3.412718 3.228276 9 H 3.412913 3.228276 3.412718 2.125923 1.091096 10 H 2.467849 3.308223 3.525896 2.742956 2.141761 11 H 2.654215 3.495370 4.185952 3.414680 2.150518 12 H 1.086814 2.141761 2.742956 3.525896 3.308223 13 H 3.414645 2.150506 1.086988 2.653778 3.495148 14 H 2.743012 2.141796 1.086810 2.467584 3.308183 15 H 3.526032 3.308183 2.467584 1.086810 2.141796 16 H 4.185924 3.495148 2.653778 1.086988 2.150506 6 7 8 9 10 6 C 0.000000 7 H 2.654215 0.000000 8 H 3.412913 2.449286 0.000000 9 H 2.125903 3.819001 3.230852 0.000000 10 H 1.086814 3.041803 4.084196 3.080933 0.000000 11 H 1.086984 2.657433 3.819001 2.449286 1.827537 12 H 2.467849 1.827537 3.080933 4.084196 2.224957 13 H 4.185924 4.294213 2.449236 3.818747 4.518120 14 H 3.526032 3.808201 3.080940 4.084142 3.421535 15 H 2.743012 4.518260 4.084142 3.080940 2.599384 16 H 3.414645 5.049833 3.818747 2.449236 3.808137 11 12 13 14 15 11 H 0.000000 12 H 3.041803 0.000000 13 H 5.049833 3.808137 0.000000 14 H 4.518260 2.599384 1.827511 0.000000 15 H 3.808201 3.421535 3.041530 2.224809 0.000000 16 H 4.294213 4.518120 2.656906 3.041530 1.827511 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 -0.370932 -1.175711 1.103193 2 6 0 -0.370932 0.179039 1.428613 3 6 0 0.689747 1.021817 1.102974 4 6 0 0.689747 1.021817 -1.102974 5 6 0 -0.370932 0.179039 -1.428613 6 6 0 -0.370932 -1.175711 -1.103193 7 1 0 -1.242942 -1.784211 1.328716 8 1 0 -1.339035 0.646337 1.615426 9 1 0 -1.339035 0.646337 -1.615426 10 1 0 0.570568 -1.718532 -1.112478 11 1 0 -1.242942 -1.784211 -1.328716 12 1 0 0.570568 -1.718532 1.112478 13 1 0 0.623642 2.083105 1.328453 14 1 0 1.700470 0.622433 1.112404 15 1 0 1.700470 0.622433 -1.112404 16 1 0 0.623642 2.083105 -1.328453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4426820 3.5674402 2.2806175 ********************************************************************** 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 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79550 -0.75756 -0.68439 -0.63885 Alpha occ. eigenvalues -- -0.56263 -0.52545 -0.47616 -0.44913 -0.43520 Alpha occ. eigenvalues -- -0.39879 -0.37905 -0.36759 -0.35432 -0.34039 Alpha occ. eigenvalues -- -0.33399 -0.22870 -0.21273 Alpha virt. eigenvalues -- 0.00172 0.00849 0.09664 0.11578 0.12931 Alpha virt. eigenvalues -- 0.13496 0.14034 0.17730 0.18740 0.19108 Alpha virt. eigenvalues -- 0.19581 0.23222 0.23476 0.26871 0.32837 Alpha virt. eigenvalues -- 0.36269 0.40847 0.48514 0.49963 0.54641 Alpha virt. eigenvalues -- 0.55114 0.55848 0.58265 0.60949 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64805 0.67155 0.70480 0.72824 Alpha virt. eigenvalues -- 0.78194 0.79552 0.83971 0.85399 0.87104 Alpha virt. eigenvalues -- 0.87701 0.88166 0.89971 0.91144 0.92631 Alpha virt. eigenvalues -- 0.94180 0.95475 0.98045 1.01377 1.09326 Alpha virt. eigenvalues -- 1.13659 1.21510 1.21852 1.27777 1.42533 Alpha virt. eigenvalues -- 1.52993 1.53107 1.53233 1.60702 1.64508 Alpha virt. eigenvalues -- 1.73590 1.78173 1.81264 1.86669 1.89442 Alpha virt. eigenvalues -- 1.96355 2.01952 2.05465 2.05789 2.06446 Alpha virt. eigenvalues -- 2.07114 2.13714 2.17966 2.25909 2.25965 Alpha virt. eigenvalues -- 2.30139 2.31330 2.35453 2.50893 2.51903 Alpha virt. eigenvalues -- 2.56677 2.58130 2.76022 2.81149 2.85065 Alpha virt. eigenvalues -- 2.89308 4.11757 4.27094 4.29066 4.38722 Alpha virt. eigenvalues -- 4.42737 4.53542 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092656 0.566557 -0.042801 -0.021206 -0.023317 0.107673 2 C 0.566557 4.723928 0.566432 -0.023335 -0.041553 -0.023317 3 C -0.042801 0.566432 5.092700 0.107815 -0.023335 -0.021206 4 C -0.021206 -0.023335 0.107815 5.092700 0.566432 -0.042801 5 C -0.023317 -0.041553 -0.023335 0.566432 4.723928 0.566557 6 C 0.107673 -0.023317 -0.021206 -0.042801 0.566557 5.092656 7 H 0.364835 -0.025873 0.005212 0.000207 0.000375 -0.007179 8 H -0.054227 0.377115 -0.054231 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054231 0.377115 -0.054227 10 H -0.013138 -0.001344 0.001185 -0.008944 -0.035411 0.370475 11 H -0.007179 0.000375 0.000207 0.005212 -0.025873 0.364835 12 H 0.370475 -0.035411 -0.008944 0.001185 -0.001344 -0.013138 13 H 0.005212 -0.025875 0.364832 -0.007196 0.000375 0.000207 14 H -0.008942 -0.035405 0.370475 -0.013153 -0.001343 0.001185 15 H 0.001185 -0.001343 -0.013153 0.370475 -0.035405 -0.008942 16 H 0.000207 0.000375 -0.007196 0.364832 -0.025875 0.005212 7 8 9 10 11 12 1 C 0.364835 -0.054227 0.000339 -0.013138 -0.007179 0.370475 2 C -0.025873 0.377115 -0.001130 -0.001344 0.000375 -0.035411 3 C 0.005212 -0.054231 0.000339 0.001185 0.000207 -0.008944 4 C 0.000207 0.000339 -0.054231 -0.008944 0.005212 0.001185 5 C 0.000375 -0.001130 0.377115 -0.035411 -0.025873 -0.001344 6 C -0.007179 0.000339 -0.054227 0.370475 0.364835 -0.013138 7 H 0.567516 -0.007032 0.000054 0.000863 -0.001472 -0.041530 8 H -0.007032 0.617602 -0.000316 -0.000052 0.000054 0.005750 9 H 0.000054 -0.000316 0.617602 0.005750 -0.007032 -0.000052 10 H 0.000863 -0.000052 0.005750 0.575656 -0.041530 -0.003871 11 H -0.001472 0.000054 -0.007032 -0.041530 0.567516 0.000863 12 H -0.041530 0.005750 -0.000052 -0.003871 0.000863 0.575656 13 H -0.000208 -0.007031 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005750 -0.000052 -0.000175 -0.000008 0.005006 15 H -0.000008 -0.000052 0.005750 0.005006 -0.000054 -0.000175 16 H -0.000002 0.000054 -0.007031 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008942 0.001185 0.000207 2 C -0.025875 -0.035405 -0.001343 0.000375 3 C 0.364832 0.370475 -0.013153 -0.007196 4 C -0.007196 -0.013153 0.370475 0.364832 5 C 0.000375 -0.001343 -0.035405 -0.025875 6 C 0.000207 0.001185 -0.008942 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007031 0.005750 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005750 -0.007031 10 H -0.000008 -0.000175 0.005006 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005006 -0.000175 -0.000008 13 H 0.567529 -0.041526 0.000864 -0.001475 14 H -0.041526 0.575650 -0.003876 0.000864 15 H 0.000864 -0.003876 0.575650 -0.041526 16 H -0.001475 0.000864 -0.041526 0.567529 Mulliken charges: 1 1 C -0.338329 2 C -0.020196 3 C -0.338333 4 C -0.338333 5 C -0.020196 6 C -0.338329 7 H 0.144296 8 H 0.117066 9 H 0.117066 10 H 0.145591 11 H 0.144296 12 H 0.145591 13 H 0.144301 14 H 0.145603 15 H 0.145603 16 H 0.144301 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048442 2 C 0.096871 3 C -0.048428 4 C -0.048428 5 C 0.096871 6 C -0.048442 Electronic spatial extent (au): = 605.4809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0554 Y= -0.0265 Z= 0.0000 Tot= 0.0614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6042 YY= -35.5779 ZZ= -42.4838 XY= 0.0164 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2844 YY= 2.3107 ZZ= -4.5952 XY= 0.0164 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0975 YYY= 1.5352 ZZZ= 0.0000 XYY= -0.3973 XXY= -1.3911 XXZ= 0.0000 XZZ= -2.2843 YZZ= 1.1024 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.3799 YYYY= -277.8866 ZZZZ= -436.0851 XXXY= -44.8305 XXXZ= 0.0000 YYYX= -42.9548 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.0875 XXZZ= -86.6525 YYZZ= -111.8157 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.8331 N-N= 2.251535287532D+02 E-N=-9.924545634109D+02 KE= 2.321694555122D+02 Symmetry A' KE= 1.160489184486D+02 Symmetry A" KE= 1.161205370636D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d)|C6H10|AM6913|08-De c-2015|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,-0.6962858281,1.0173682191,1.10319 31792|C,0.3700248604,0.1817082867,1.4286127205|C,0.3791012196,-1.17299 95947,1.1029740784|C,0.3791012196,-1.1729995947,-1.1029740784|C,0.3700 248604,0.1817082867,-1.4286127205|C,-0.6962858281,1.0173682191,-1.1031 931792|H,-0.6373428186,2.0790644776,1.3287162772|H,1.3349932568,0.6554 462447,1.6154259642|H,1.3349932568,0.6554462447,-1.6154259642|H,-1.704 2879318,0.6111542391,-1.1124784911|H,-0.6373428186,2.0790644776,-1.328 7162772|H,-1.7042879318,0.6111542391,1.1124784911|H,1.2552072989,-1.77 56107936,1.3284528182|H,-0.5587011308,-1.7221751187,1.1124042957|H,-0. 5587011308,-1.7221751187,-1.1124042957|H,1.2552072989,-1.7756107936,-1 .3284528182||Version=EM64W-G09RevD.01|State=1-A'|HF=-234.5430781|RMSD= 5.406e-009|RMSF=1.824e-005|Dipole=-0.021652,-0.0107341,0.|Quadrupole=1 .6986708,1.7177172,-3.416388,-0.0124127,0.,0.|PG=CS [X(C6H10)]||@ ANYONE WHO IS NOT SHOCKED BY QUANTUM THEORY HAS NOT UNDERSTOOD IT. -- NIELS BOHR(1885-1962) Job cpu time: 0 days 0 hours 1 minutes 54.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 12:52:57 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\TS Activation Energies\Boat TS_6-31.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6962858281,1.0173682191,1.1031931792 C,0,0.3700248604,0.1817082867,1.4286127205 C,0,0.3791012196,-1.1729995947,1.1029740784 C,0,0.3791012196,-1.1729995947,-1.1029740784 C,0,0.3700248604,0.1817082867,-1.4286127205 C,0,-0.6962858281,1.0173682191,-1.1031931792 H,0,-0.6373428186,2.0790644776,1.3287162772 H,0,1.3349932568,0.6554462447,1.6154259642 H,0,1.3349932568,0.6554462447,-1.6154259642 H,0,-1.7042879318,0.6111542391,-1.1124784911 H,0,-0.6373428186,2.0790644776,-1.3287162772 H,0,-1.7042879318,0.6111542391,1.1124784911 H,0,1.2552072989,-1.7756107936,1.3284528182 H,0,-0.5587011308,-1.7221751187,1.1124042957 H,0,-0.5587011308,-1.7221751187,-1.1124042957 H,0,1.2552072989,-1.7756107936,-1.3284528182 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2064 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0868 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3933 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2059 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3933 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0868 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.5069 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7268 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9242 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9745 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.4895 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4307 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2458 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1568 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1554 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.5158 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7219 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9244 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.972 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.4972 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4281 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.5158 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.4972 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.972 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9244 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7219 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4281 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2458 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1554 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1568 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.5069 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.4895 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9745 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9242 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7268 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4307 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -64.1684 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 94.283 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -176.6802 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -18.2288 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 34.0399 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) -167.5087 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 119.9656 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -124.9079 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 124.9079 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -115.1266 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -119.9656 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 115.1266 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 64.1728 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) 176.6855 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) -34.0499 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -94.2789 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) 18.2338 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) 167.4984 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -119.9693 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 124.9052 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -124.9052 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 115.1255 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 119.9693 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -115.1255 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -64.1728 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) 94.2789 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) 34.0499 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) -167.4984 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) -176.6855 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) -18.2338 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) 64.1684 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) -34.0399 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) 176.6802 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) -94.283 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) 167.5087 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) 18.2288 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696286 1.017368 1.103193 2 6 0 0.370025 0.181708 1.428613 3 6 0 0.379101 -1.173000 1.102974 4 6 0 0.379101 -1.173000 -1.102974 5 6 0 0.370025 0.181708 -1.428613 6 6 0 -0.696286 1.017368 -1.103193 7 1 0 -0.637343 2.079064 1.328716 8 1 0 1.334993 0.655446 1.615426 9 1 0 1.334993 0.655446 -1.615426 10 1 0 -1.704288 0.611154 -1.112478 11 1 0 -0.637343 2.079064 -1.328716 12 1 0 -1.704288 0.611154 1.112478 13 1 0 1.255207 -1.775611 1.328453 14 1 0 -0.558701 -1.722175 1.112404 15 1 0 -0.558701 -1.722175 -1.112404 16 1 0 1.255207 -1.775611 -1.328453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393285 0.000000 3 C 2.440116 1.393326 0.000000 4 C 3.289581 2.871280 2.205948 0.000000 5 C 2.871478 2.857225 2.871280 1.393326 0.000000 6 C 2.206386 2.871478 3.289581 2.440116 1.393285 7 H 1.086984 2.150518 3.414680 4.185952 3.495370 8 H 2.125903 1.091096 2.125923 3.412718 3.228276 9 H 3.412913 3.228276 3.412718 2.125923 1.091096 10 H 2.467849 3.308223 3.525896 2.742956 2.141761 11 H 2.654215 3.495370 4.185952 3.414680 2.150518 12 H 1.086814 2.141761 2.742956 3.525896 3.308223 13 H 3.414645 2.150506 1.086988 2.653778 3.495148 14 H 2.743012 2.141796 1.086810 2.467584 3.308183 15 H 3.526032 3.308183 2.467584 1.086810 2.141796 16 H 4.185924 3.495148 2.653778 1.086988 2.150506 6 7 8 9 10 6 C 0.000000 7 H 2.654215 0.000000 8 H 3.412913 2.449286 0.000000 9 H 2.125903 3.819001 3.230852 0.000000 10 H 1.086814 3.041803 4.084196 3.080933 0.000000 11 H 1.086984 2.657433 3.819001 2.449286 1.827537 12 H 2.467849 1.827537 3.080933 4.084196 2.224957 13 H 4.185924 4.294213 2.449236 3.818747 4.518120 14 H 3.526032 3.808201 3.080940 4.084142 3.421535 15 H 2.743012 4.518260 4.084142 3.080940 2.599384 16 H 3.414645 5.049833 3.818747 2.449236 3.808137 11 12 13 14 15 11 H 0.000000 12 H 3.041803 0.000000 13 H 5.049833 3.808137 0.000000 14 H 4.518260 2.599384 1.827511 0.000000 15 H 3.808201 3.421535 3.041530 2.224809 0.000000 16 H 4.294213 4.518120 2.656906 3.041530 1.827511 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 -0.370932 -1.175711 1.103193 2 6 0 -0.370932 0.179039 1.428613 3 6 0 0.689747 1.021817 1.102974 4 6 0 0.689747 1.021817 -1.102974 5 6 0 -0.370932 0.179039 -1.428613 6 6 0 -0.370932 -1.175711 -1.103193 7 1 0 -1.242942 -1.784211 1.328716 8 1 0 -1.339035 0.646337 1.615426 9 1 0 -1.339035 0.646337 -1.615426 10 1 0 0.570568 -1.718532 -1.112478 11 1 0 -1.242942 -1.784211 -1.328716 12 1 0 0.570568 -1.718532 1.112478 13 1 0 0.623642 2.083105 1.328453 14 1 0 1.700470 0.622433 1.112404 15 1 0 1.700470 0.622433 -1.112404 16 1 0 0.623642 2.083105 -1.328453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4426820 3.5674402 2.2806175 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 225.1535287532 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\TS Activation Energies\Boat TS_6-31.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) = -234.543078069 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27979634. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D+02 8.40D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.85D+01 1.00D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 6.34D-01 1.01D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.44D-03 8.54D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 7.53D-06 3.20D-04. 25 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.03D-08 1.56D-05. 5 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D-11 4.54D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.13D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 168 with 27 vectors. Isotropic polarizability for W= 0.000000 69.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79550 -0.75756 -0.68439 -0.63885 Alpha occ. eigenvalues -- -0.56263 -0.52545 -0.47616 -0.44913 -0.43520 Alpha occ. eigenvalues -- -0.39879 -0.37905 -0.36759 -0.35432 -0.34039 Alpha occ. eigenvalues -- -0.33399 -0.22870 -0.21273 Alpha virt. eigenvalues -- 0.00172 0.00849 0.09664 0.11578 0.12931 Alpha virt. eigenvalues -- 0.13496 0.14034 0.17730 0.18740 0.19108 Alpha virt. eigenvalues -- 0.19581 0.23222 0.23476 0.26871 0.32837 Alpha virt. eigenvalues -- 0.36269 0.40847 0.48514 0.49963 0.54641 Alpha virt. eigenvalues -- 0.55114 0.55848 0.58265 0.60949 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64805 0.67155 0.70480 0.72824 Alpha virt. eigenvalues -- 0.78194 0.79552 0.83971 0.85399 0.87104 Alpha virt. eigenvalues -- 0.87701 0.88166 0.89971 0.91144 0.92631 Alpha virt. eigenvalues -- 0.94180 0.95475 0.98045 1.01377 1.09326 Alpha virt. eigenvalues -- 1.13659 1.21510 1.21852 1.27777 1.42533 Alpha virt. eigenvalues -- 1.52993 1.53107 1.53233 1.60702 1.64508 Alpha virt. eigenvalues -- 1.73590 1.78173 1.81264 1.86669 1.89442 Alpha virt. eigenvalues -- 1.96355 2.01952 2.05465 2.05789 2.06446 Alpha virt. eigenvalues -- 2.07114 2.13714 2.17966 2.25909 2.25965 Alpha virt. eigenvalues -- 2.30139 2.31330 2.35453 2.50893 2.51903 Alpha virt. eigenvalues -- 2.56677 2.58130 2.76022 2.81149 2.85065 Alpha virt. eigenvalues -- 2.89308 4.11757 4.27094 4.29066 4.38722 Alpha virt. eigenvalues -- 4.42737 4.53542 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092656 0.566557 -0.042801 -0.021206 -0.023317 0.107673 2 C 0.566557 4.723928 0.566432 -0.023335 -0.041553 -0.023317 3 C -0.042801 0.566432 5.092700 0.107815 -0.023335 -0.021206 4 C -0.021206 -0.023335 0.107815 5.092700 0.566432 -0.042801 5 C -0.023317 -0.041553 -0.023335 0.566432 4.723928 0.566557 6 C 0.107673 -0.023317 -0.021206 -0.042801 0.566557 5.092656 7 H 0.364835 -0.025873 0.005212 0.000207 0.000375 -0.007179 8 H -0.054227 0.377115 -0.054231 0.000339 -0.001130 0.000339 9 H 0.000339 -0.001130 0.000339 -0.054231 0.377115 -0.054227 10 H -0.013138 -0.001344 0.001185 -0.008944 -0.035411 0.370475 11 H -0.007179 0.000375 0.000207 0.005212 -0.025873 0.364835 12 H 0.370475 -0.035411 -0.008944 0.001185 -0.001344 -0.013138 13 H 0.005212 -0.025875 0.364832 -0.007196 0.000375 0.000207 14 H -0.008942 -0.035405 0.370475 -0.013153 -0.001343 0.001185 15 H 0.001185 -0.001343 -0.013153 0.370475 -0.035405 -0.008942 16 H 0.000207 0.000375 -0.007196 0.364832 -0.025875 0.005212 7 8 9 10 11 12 1 C 0.364835 -0.054227 0.000339 -0.013138 -0.007179 0.370475 2 C -0.025873 0.377115 -0.001130 -0.001344 0.000375 -0.035411 3 C 0.005212 -0.054231 0.000339 0.001185 0.000207 -0.008944 4 C 0.000207 0.000339 -0.054231 -0.008944 0.005212 0.001185 5 C 0.000375 -0.001130 0.377115 -0.035411 -0.025873 -0.001344 6 C -0.007179 0.000339 -0.054227 0.370475 0.364835 -0.013138 7 H 0.567516 -0.007032 0.000054 0.000863 -0.001472 -0.041530 8 H -0.007032 0.617602 -0.000316 -0.000052 0.000054 0.005750 9 H 0.000054 -0.000316 0.617602 0.005750 -0.007032 -0.000052 10 H 0.000863 -0.000052 0.005750 0.575656 -0.041530 -0.003871 11 H -0.001472 0.000054 -0.007032 -0.041530 0.567516 0.000863 12 H -0.041530 0.005750 -0.000052 -0.003871 0.000863 0.575656 13 H -0.000208 -0.007031 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005750 -0.000052 -0.000175 -0.000008 0.005006 15 H -0.000008 -0.000052 0.005750 0.005006 -0.000054 -0.000175 16 H -0.000002 0.000054 -0.007031 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008942 0.001185 0.000207 2 C -0.025875 -0.035405 -0.001343 0.000375 3 C 0.364832 0.370475 -0.013153 -0.007196 4 C -0.007196 -0.013153 0.370475 0.364832 5 C 0.000375 -0.001343 -0.035405 -0.025875 6 C 0.000207 0.001185 -0.008942 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007031 0.005750 -0.000052 0.000054 9 H 0.000054 -0.000052 0.005750 -0.007031 10 H -0.000008 -0.000175 0.005006 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005006 -0.000175 -0.000008 13 H 0.567529 -0.041526 0.000864 -0.001475 14 H -0.041526 0.575650 -0.003876 0.000864 15 H 0.000864 -0.003876 0.575650 -0.041526 16 H -0.001475 0.000864 -0.041526 0.567529 Mulliken charges: 1 1 C -0.338329 2 C -0.020196 3 C -0.338333 4 C -0.338333 5 C -0.020196 6 C -0.338329 7 H 0.144296 8 H 0.117067 9 H 0.117067 10 H 0.145591 11 H 0.144296 12 H 0.145591 13 H 0.144301 14 H 0.145603 15 H 0.145603 16 H 0.144301 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048442 2 C 0.096871 3 C -0.048429 4 C -0.048429 5 C 0.096871 6 C -0.048442 APT charges: 1 1 C 0.081414 2 C -0.122251 3 C 0.081480 4 C 0.081480 5 C -0.122251 6 C 0.081414 7 H -0.008525 8 H 0.004274 9 H 0.004274 10 H -0.013908 11 H -0.008525 12 H -0.013908 13 H -0.008566 14 H -0.013919 15 H -0.013919 16 H -0.008566 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058981 2 C -0.117977 3 C 0.058995 4 C 0.058995 5 C -0.117977 6 C 0.058981 Electronic spatial extent (au): = 605.4809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0554 Y= -0.0265 Z= 0.0000 Tot= 0.0614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6042 YY= -35.5779 ZZ= -42.4838 XY= 0.0164 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2844 YY= 2.3107 ZZ= -4.5952 XY= 0.0164 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0975 YYY= 1.5353 ZZZ= 0.0000 XYY= -0.3973 XXY= -1.3911 XXZ= 0.0000 XZZ= -2.2843 YZZ= 1.1024 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -138.3799 YYYY= -277.8866 ZZZZ= -436.0851 XXXY= -44.8305 XXXZ= 0.0000 YYYX= -42.9548 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.0875 XXZZ= -86.6525 YYZZ= -111.8157 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.8331 N-N= 2.251535287532D+02 E-N=-9.924545639845D+02 KE= 2.321694557211D+02 Symmetry A' KE= 1.160489185623D+02 Symmetry A" KE= 1.161205371587D+02 Exact polarizability: 60.091 10.063 76.089 0.000 0.000 72.797 Approx polarizability: 92.697 22.875 129.074 0.000 0.000 124.883 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -532.5684 -11.0154 -6.1222 -0.0006 -0.0005 -0.0005 Low frequencies --- 4.3156 133.5298 259.9066 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.6517448 1.0772798 4.5936533 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -532.5683 133.5295 259.9066 Red. masses -- 9.1811 2.2398 6.7869 Frc consts -- 1.5343 0.0235 0.2701 IR Inten -- 0.3280 0.0000 0.2899 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.43 0.16 -0.03 -0.01 0.01 -0.02 0.35 2 6 -0.03 -0.05 0.00 -0.02 -0.04 0.00 -0.02 0.01 0.14 3 6 0.02 0.02 -0.43 -0.12 0.11 0.01 0.02 0.01 0.35 4 6 0.02 0.02 0.43 0.12 -0.11 0.01 0.02 0.01 -0.35 5 6 -0.03 -0.05 0.00 0.02 0.04 0.00 -0.02 0.01 -0.14 6 6 0.00 0.03 -0.43 -0.16 0.03 -0.01 0.01 -0.02 -0.35 7 1 -0.03 0.00 0.20 0.28 -0.18 0.04 0.00 -0.02 0.28 8 1 -0.01 -0.01 0.00 -0.08 -0.17 0.00 -0.01 0.01 0.20 9 1 -0.01 -0.01 0.00 0.08 0.17 0.00 -0.01 0.01 -0.20 10 1 0.00 0.04 0.15 -0.25 -0.12 -0.11 0.02 0.01 -0.14 11 1 -0.03 0.00 -0.20 -0.28 0.18 0.04 0.00 -0.02 -0.28 12 1 0.00 0.04 -0.15 0.25 0.12 -0.11 0.02 0.01 0.14 13 1 0.01 -0.02 -0.20 -0.31 0.11 -0.04 0.02 0.02 0.28 14 1 0.03 0.02 0.15 -0.06 0.28 0.11 0.00 -0.02 0.13 15 1 0.03 0.02 -0.15 0.06 -0.28 0.11 0.00 -0.02 -0.13 16 1 0.01 -0.02 0.20 0.31 -0.11 -0.04 0.02 0.02 -0.28 4 5 6 A" A" A' Frequencies -- 339.0615 382.9807 400.6591 Red. masses -- 4.4918 2.0908 2.0875 Frc consts -- 0.3043 0.1807 0.1974 IR Inten -- 0.0000 5.5806 0.1606 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.16 -0.20 -0.07 0.04 -0.08 -0.06 -0.01 -0.04 2 6 0.06 0.12 0.00 0.00 0.00 0.15 0.10 -0.05 0.17 3 6 0.11 0.12 0.21 -0.08 0.03 -0.07 -0.03 0.05 -0.04 4 6 -0.11 -0.12 0.21 0.08 -0.03 -0.07 -0.03 0.05 0.04 5 6 -0.06 -0.12 0.00 0.00 0.00 0.15 0.10 -0.05 -0.17 6 6 -0.03 -0.16 -0.20 0.07 -0.04 -0.08 -0.06 -0.01 0.04 7 1 0.02 0.16 -0.24 -0.05 0.02 -0.02 -0.08 0.06 0.07 8 1 0.07 0.15 0.00 0.06 -0.03 0.54 0.15 -0.07 0.52 9 1 -0.07 -0.15 0.00 -0.06 0.03 0.54 0.15 -0.07 -0.52 10 1 -0.03 -0.16 -0.21 0.09 -0.02 -0.26 -0.12 -0.12 0.18 11 1 -0.02 -0.16 -0.24 0.05 -0.02 -0.02 -0.08 0.06 -0.07 12 1 0.03 0.16 -0.21 -0.09 0.02 -0.26 -0.12 -0.12 -0.18 13 1 0.10 0.12 0.24 -0.05 0.02 -0.02 -0.10 0.03 0.07 14 1 0.11 0.13 0.21 -0.07 0.05 -0.26 0.02 0.17 -0.18 15 1 -0.11 -0.13 0.21 0.07 -0.05 -0.26 0.02 0.17 0.18 16 1 -0.10 -0.12 0.24 0.05 -0.02 -0.02 -0.10 0.03 -0.07 7 8 9 A" A' A' Frequencies -- 404.0625 436.6885 746.8572 Red. masses -- 1.7306 1.8298 1.4159 Frc consts -- 0.1665 0.2056 0.4653 IR Inten -- 2.7039 0.0486 0.0136 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 -0.01 0.06 0.07 -0.03 0.02 0.02 0.00 2 6 -0.11 0.05 0.02 -0.08 0.04 0.10 0.00 0.00 0.13 3 6 -0.01 -0.09 -0.01 -0.02 -0.09 -0.03 0.00 -0.03 0.00 4 6 0.01 0.09 -0.01 -0.02 -0.09 0.03 0.00 -0.03 0.00 5 6 0.11 -0.05 0.02 -0.08 0.04 -0.10 0.00 0.00 -0.13 6 6 -0.07 -0.06 -0.01 0.06 0.07 0.03 0.02 0.02 0.00 7 1 0.24 -0.16 0.02 0.22 -0.14 0.01 -0.11 0.08 -0.38 8 1 -0.10 0.05 0.07 -0.05 0.03 0.26 -0.06 0.03 -0.23 9 1 0.10 -0.05 0.07 -0.05 0.03 -0.26 -0.06 0.03 0.23 10 1 -0.21 -0.31 -0.06 0.18 0.29 0.10 -0.03 -0.07 -0.21 11 1 -0.24 0.16 0.02 0.22 -0.14 -0.01 -0.11 0.08 0.38 12 1 0.21 0.31 -0.06 0.18 0.29 -0.10 -0.03 -0.07 0.21 13 1 0.27 -0.09 0.02 0.25 -0.08 0.01 -0.13 0.04 -0.38 14 1 -0.11 -0.36 -0.06 -0.11 -0.32 -0.10 0.04 0.07 0.21 15 1 0.11 0.36 -0.06 -0.11 -0.32 0.10 0.04 0.07 -0.21 16 1 -0.27 0.09 0.02 0.25 -0.08 -0.01 -0.13 0.04 0.38 10 11 12 A" A' A' Frequencies -- 767.6625 784.6097 834.1095 Red. masses -- 1.4573 1.1044 1.1009 Frc consts -- 0.5060 0.4006 0.4513 IR Inten -- 40.0920 2.4539 22.6143 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 -0.04 0.01 -0.02 -0.01 0.03 0.00 2 6 0.01 0.00 0.13 0.00 0.00 0.00 -0.02 -0.04 0.00 3 6 0.00 -0.04 -0.03 0.03 -0.03 0.02 0.03 0.01 0.00 4 6 0.00 0.04 -0.03 0.03 -0.03 -0.02 0.03 0.01 0.00 5 6 -0.01 0.00 0.13 0.00 0.00 0.00 -0.02 -0.04 0.00 6 6 -0.03 -0.02 -0.03 -0.04 0.01 0.02 -0.01 0.03 0.00 7 1 -0.06 0.02 -0.39 0.15 -0.14 0.30 -0.03 -0.05 -0.37 8 1 -0.07 0.03 -0.35 0.03 0.05 0.00 -0.03 -0.06 0.00 9 1 0.07 -0.03 -0.35 0.03 0.05 0.00 -0.03 -0.06 0.00 10 1 0.00 0.03 0.14 0.06 0.18 0.28 0.01 0.07 0.32 11 1 0.06 -0.02 -0.39 0.15 -0.14 -0.30 -0.03 -0.05 0.37 12 1 0.00 -0.03 0.14 0.06 0.18 -0.28 0.01 0.07 -0.32 13 1 -0.05 0.03 -0.39 -0.21 0.03 -0.30 -0.02 -0.06 0.37 14 1 0.03 0.02 0.14 0.10 0.16 0.28 0.05 0.05 0.32 15 1 -0.03 -0.02 0.14 0.10 0.16 -0.28 0.05 0.05 -0.32 16 1 0.05 -0.03 -0.39 -0.21 0.03 0.30 -0.02 -0.06 -0.37 13 14 15 A" A" A' Frequencies -- 864.3300 961.7518 981.6636 Red. masses -- 1.1931 1.0613 1.2491 Frc consts -- 0.5252 0.5784 0.7092 IR Inten -- 0.0000 0.0001 2.4839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 0.03 0.00 -0.01 -0.02 -0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.08 3 6 0.04 -0.05 0.00 -0.02 0.02 0.01 0.00 0.02 -0.04 4 6 -0.04 0.05 0.00 0.02 -0.02 0.01 0.00 0.02 0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.08 6 6 0.06 0.00 0.00 -0.03 0.00 -0.01 -0.02 -0.02 0.04 7 1 0.12 -0.15 0.30 -0.07 0.22 0.21 0.08 -0.03 0.35 8 1 0.05 0.10 0.00 -0.10 -0.20 0.00 -0.06 0.03 -0.29 9 1 -0.05 -0.10 0.00 0.10 0.20 0.00 -0.06 0.03 0.29 10 1 -0.03 -0.17 -0.29 0.11 0.25 -0.22 0.02 0.02 -0.27 11 1 -0.12 0.15 0.30 0.07 -0.22 0.21 0.08 -0.03 -0.35 12 1 0.03 0.17 -0.29 -0.11 -0.25 -0.22 0.02 0.02 0.27 13 1 -0.19 0.00 -0.30 0.22 0.08 -0.21 0.06 -0.05 0.35 14 1 0.11 0.13 0.29 -0.13 -0.25 0.22 -0.01 -0.02 0.26 15 1 -0.11 -0.13 0.29 0.13 0.25 0.22 -0.01 -0.02 -0.26 16 1 0.19 0.00 -0.30 -0.22 -0.08 -0.21 0.06 -0.05 -0.35 16 17 18 A' A" A" Frequencies -- 991.2570 1013.1823 1020.9362 Red. masses -- 1.0817 1.3830 1.2405 Frc consts -- 0.6262 0.8365 0.7618 IR Inten -- 0.0940 0.2981 0.0020 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 -0.01 -0.04 0.07 0.00 -0.01 -0.07 2 6 0.00 0.00 0.00 -0.03 0.02 -0.05 -0.01 -0.01 0.00 3 6 -0.02 0.03 0.01 0.03 0.03 0.07 0.00 -0.01 0.07 4 6 -0.02 0.03 -0.01 -0.03 -0.03 0.07 0.00 0.01 0.07 5 6 0.00 0.00 0.00 0.03 -0.02 -0.05 0.01 0.01 0.00 6 6 0.04 0.00 0.01 0.01 0.04 0.07 0.00 0.01 -0.07 7 1 -0.07 0.22 0.16 -0.04 -0.14 -0.37 0.06 0.04 0.33 8 1 -0.12 -0.25 0.00 0.01 0.00 0.20 0.00 0.00 0.00 9 1 -0.12 -0.25 0.00 -0.01 0.00 0.20 0.00 0.00 0.00 10 1 -0.11 -0.24 0.24 -0.01 0.01 -0.25 -0.01 -0.01 0.36 11 1 -0.07 0.22 -0.16 0.04 0.14 -0.37 -0.06 -0.04 0.33 12 1 -0.11 -0.24 -0.24 0.01 -0.01 -0.25 0.01 0.01 0.36 13 1 0.22 0.08 -0.16 0.09 0.12 -0.37 0.00 0.07 -0.33 14 1 -0.12 -0.24 0.25 0.01 0.00 -0.25 0.00 0.01 -0.36 15 1 -0.12 -0.24 -0.25 -0.01 0.00 -0.25 0.00 -0.01 -0.36 16 1 0.22 0.08 0.16 -0.09 -0.12 -0.37 0.00 -0.07 -0.33 19 20 21 A' A" A' Frequencies -- 1037.5807 1039.7283 1079.8687 Red. masses -- 1.4045 1.4090 1.3608 Frc consts -- 0.8909 0.8974 0.9349 IR Inten -- 0.1273 42.6213 0.0463 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 -0.01 0.06 0.06 0.00 -0.02 -0.08 -0.01 2 6 0.00 0.00 -0.05 -0.01 0.00 -0.06 -0.04 0.02 -0.03 3 6 -0.02 -0.08 -0.01 -0.01 -0.09 0.01 0.05 0.07 -0.01 4 6 -0.02 -0.08 0.01 0.01 0.09 0.01 0.05 0.07 0.01 5 6 0.00 0.00 0.05 0.01 0.00 -0.06 -0.04 0.02 0.03 6 6 0.05 0.07 0.01 -0.06 -0.06 0.00 -0.02 -0.08 0.01 7 1 -0.08 0.31 0.12 -0.10 0.25 -0.13 0.02 -0.19 -0.13 8 1 0.06 -0.03 0.33 0.08 -0.04 0.44 0.02 -0.01 0.41 9 1 0.06 -0.03 -0.33 -0.08 0.04 0.44 0.02 -0.01 -0.41 10 1 -0.03 -0.07 -0.25 0.02 0.07 0.21 0.04 0.02 -0.32 11 1 -0.08 0.31 -0.12 0.10 -0.25 -0.13 0.02 -0.19 0.13 12 1 -0.03 -0.07 0.25 -0.02 -0.07 0.21 0.04 0.02 0.32 13 1 -0.29 -0.13 0.12 -0.26 -0.08 -0.13 0.16 0.10 -0.13 14 1 0.04 0.07 0.25 0.04 0.06 0.20 0.01 -0.04 0.32 15 1 0.04 0.07 -0.25 -0.04 -0.06 0.20 0.01 -0.04 -0.32 16 1 -0.29 -0.13 -0.12 0.26 0.08 -0.13 0.16 0.10 0.13 22 23 24 A" A' A" Frequencies -- 1080.9951 1284.7701 1287.5670 Red. masses -- 1.3355 1.3791 2.1702 Frc consts -- 0.9195 1.3412 2.1197 IR Inten -- 7.0012 0.8873 0.2163 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.04 0.03 -0.06 0.01 -0.07 0.07 0.03 2 6 0.01 0.00 0.00 0.04 0.08 0.00 0.16 -0.08 -0.05 3 6 -0.03 -0.07 0.04 -0.07 -0.02 -0.01 -0.10 0.01 0.03 4 6 0.03 0.07 0.04 -0.07 -0.02 0.01 0.10 -0.01 0.03 5 6 -0.01 0.00 0.00 0.04 0.08 0.00 -0.16 0.08 -0.05 6 6 -0.03 -0.07 0.04 0.03 -0.06 -0.01 0.07 -0.07 0.03 7 1 -0.07 0.23 0.06 0.02 -0.08 -0.06 -0.03 -0.01 -0.12 8 1 -0.03 0.01 -0.28 0.24 0.50 0.00 0.16 -0.08 -0.06 9 1 0.03 -0.01 -0.28 0.24 0.50 0.00 -0.16 0.08 -0.06 10 1 0.06 0.07 -0.37 -0.05 -0.21 0.18 -0.13 -0.42 0.05 11 1 0.07 -0.23 0.06 0.02 -0.08 0.06 0.03 0.01 -0.12 12 1 -0.06 -0.07 -0.37 -0.05 -0.21 -0.18 0.13 0.42 0.05 13 1 -0.22 -0.09 0.06 -0.08 -0.04 0.06 0.00 0.03 -0.12 14 1 0.02 0.09 -0.37 -0.13 -0.17 0.18 -0.24 -0.36 0.05 15 1 -0.02 -0.09 -0.37 -0.13 -0.17 -0.18 0.24 0.36 0.05 16 1 0.22 0.09 0.06 -0.08 -0.04 -0.06 0.00 -0.03 -0.12 25 26 27 A' A" A' Frequencies -- 1294.4125 1304.3196 1447.6006 Red. masses -- 2.0118 1.2592 1.3230 Frc consts -- 1.9860 1.2622 1.6334 IR Inten -- 0.5606 0.0000 4.0048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 0.02 0.03 -0.05 -0.02 -0.03 0.01 0.01 2 6 0.15 -0.07 -0.04 0.02 0.05 0.00 0.05 0.10 0.00 3 6 -0.09 0.02 0.02 -0.06 -0.01 0.02 0.02 -0.02 -0.01 4 6 -0.09 0.02 -0.02 0.06 0.01 0.02 0.02 -0.02 0.01 5 6 0.15 -0.07 0.04 -0.02 -0.05 0.00 0.05 0.10 0.00 6 6 -0.07 0.06 -0.02 -0.03 0.05 -0.02 -0.03 0.01 -0.01 7 1 -0.01 -0.05 -0.09 0.03 -0.05 0.01 0.16 -0.30 -0.06 8 1 0.16 -0.07 -0.03 0.28 0.57 0.00 -0.18 -0.37 0.00 9 1 0.16 -0.07 0.03 -0.28 -0.57 0.00 -0.18 -0.37 0.00 10 1 0.13 0.40 -0.16 0.04 0.19 -0.04 -0.11 -0.17 -0.02 11 1 -0.01 -0.05 0.09 -0.03 0.05 0.01 0.16 -0.30 0.06 12 1 0.13 0.40 0.16 -0.04 -0.19 -0.04 -0.11 -0.17 0.02 13 1 0.03 0.03 -0.09 -0.06 -0.01 -0.01 -0.33 -0.06 0.06 14 1 -0.23 -0.35 0.16 -0.13 -0.15 0.04 -0.06 -0.19 -0.02 15 1 -0.23 -0.35 -0.16 0.13 0.15 0.04 -0.06 -0.19 0.02 16 1 0.03 0.03 0.09 0.06 0.01 -0.01 -0.33 -0.06 -0.06 28 29 30 A" A" A' Frequencies -- 1459.4596 1543.2765 1557.1228 Red. masses -- 1.1888 1.3391 1.2925 Frc consts -- 1.4920 1.8791 1.8464 IR Inten -- 0.0000 0.3500 5.4937 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 -0.01 0.08 0.01 0.01 -0.08 -0.01 2 6 0.04 0.07 0.00 0.03 -0.02 -0.02 -0.03 0.01 0.02 3 6 0.03 0.00 0.01 -0.07 -0.04 0.01 0.06 0.04 -0.01 4 6 -0.03 0.00 0.01 0.07 0.04 0.01 0.06 0.04 0.01 5 6 -0.04 -0.07 0.00 -0.03 0.02 -0.02 -0.03 0.01 -0.02 6 6 0.02 -0.02 -0.01 0.01 -0.08 0.01 0.01 -0.08 0.01 7 1 0.20 -0.31 -0.03 0.23 -0.28 -0.03 -0.23 0.28 0.02 8 1 -0.11 -0.22 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 9 1 0.11 0.22 0.00 -0.04 0.02 0.00 -0.04 0.02 0.00 10 1 0.15 0.24 0.05 0.20 0.25 0.05 0.20 0.26 0.07 11 1 -0.20 0.31 -0.03 -0.23 0.28 -0.03 -0.23 0.28 -0.02 12 1 -0.15 -0.24 0.05 -0.20 -0.25 0.05 0.20 0.26 -0.07 13 1 -0.36 -0.04 0.03 0.37 -0.01 -0.03 -0.37 0.00 0.02 14 1 -0.09 -0.26 -0.05 0.08 0.31 0.05 -0.08 -0.31 -0.07 15 1 0.09 0.26 -0.05 -0.08 -0.31 0.05 -0.08 -0.31 0.07 16 1 0.36 0.04 0.03 -0.37 0.01 -0.03 -0.37 0.00 -0.02 31 32 33 A' A" A" Frequencies -- 1574.9283 1638.3971 3134.0295 Red. masses -- 1.8716 3.4632 1.0845 Frc consts -- 2.7351 5.4773 6.2759 IR Inten -- 0.2010 0.0000 8.6556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 0.01 0.02 0.15 0.02 -0.01 0.00 0.00 2 6 0.06 0.13 0.00 -0.11 -0.23 0.00 0.05 -0.02 -0.01 3 6 -0.07 -0.07 -0.01 0.10 0.11 -0.02 0.00 0.01 0.00 4 6 -0.07 -0.07 0.01 -0.10 -0.11 -0.02 0.00 -0.01 0.00 5 6 0.06 0.13 0.00 0.11 0.23 0.00 -0.05 0.02 -0.01 6 6 -0.01 -0.10 -0.01 -0.02 -0.15 0.02 0.01 0.00 0.00 7 1 -0.21 0.16 -0.05 0.18 -0.08 0.01 0.09 0.06 -0.02 8 1 -0.12 -0.24 0.00 0.15 0.32 0.00 -0.61 0.29 0.12 9 1 -0.12 -0.24 0.00 -0.15 -0.32 0.00 0.61 -0.29 0.12 10 1 0.20 0.27 0.09 0.20 0.22 0.02 0.02 -0.01 0.00 11 1 -0.21 0.16 0.05 -0.18 0.08 0.01 -0.09 -0.06 -0.02 12 1 0.20 0.27 -0.09 -0.20 -0.22 0.02 -0.02 0.01 0.00 13 1 0.26 -0.06 0.05 -0.17 0.10 -0.01 0.01 -0.11 -0.02 14 1 0.09 0.33 0.09 -0.05 -0.30 -0.02 -0.02 0.01 0.00 15 1 0.09 0.33 -0.09 0.05 0.30 -0.02 0.02 -0.01 0.00 16 1 0.26 -0.06 -0.05 0.17 -0.10 -0.01 -0.01 0.11 -0.02 34 35 36 A' A" A" Frequencies -- 3137.3934 3147.5677 3151.6734 Red. masses -- 1.0856 1.0582 1.0614 Frc consts -- 6.2959 6.1768 6.2115 IR Inten -- 33.3027 0.0000 10.6713 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 2 6 -0.05 0.03 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 3 6 0.00 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 0.00 4 6 0.00 -0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 0.00 5 6 -0.05 0.03 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 6 6 0.01 0.00 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 7 1 -0.09 -0.06 0.02 0.26 0.17 -0.06 0.25 0.16 -0.06 8 1 0.61 -0.29 -0.12 0.00 0.00 0.00 0.11 -0.05 -0.02 9 1 0.61 -0.29 0.12 0.00 0.00 0.00 -0.11 0.05 -0.02 10 1 0.01 0.00 0.00 0.34 -0.19 0.00 0.34 -0.19 0.01 11 1 -0.09 -0.06 -0.02 -0.26 -0.17 -0.06 -0.25 -0.16 -0.06 12 1 0.01 0.00 0.00 -0.34 0.19 0.00 -0.34 0.19 0.01 13 1 -0.01 0.10 0.02 -0.03 0.31 0.06 0.03 -0.29 -0.06 14 1 0.01 -0.01 0.00 0.36 -0.15 0.00 -0.36 0.15 0.01 15 1 0.01 -0.01 0.00 -0.36 0.15 0.00 0.36 -0.15 0.01 16 1 -0.01 0.10 -0.02 0.03 -0.31 0.06 -0.03 0.29 -0.06 37 38 39 A' A' A" Frequencies -- 3156.7398 3162.4614 3225.8162 Red. masses -- 1.0552 1.0596 1.1166 Frc consts -- 6.1955 6.2439 6.8458 IR Inten -- 31.6882 5.1318 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 -0.03 0.00 0.05 0.01 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.02 -0.01 0.03 0.02 0.00 -0.03 0.04 0.01 4 6 -0.03 -0.02 0.01 0.03 0.02 0.00 0.03 -0.04 0.01 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 -0.01 0.00 -0.03 0.00 -0.05 -0.01 -0.01 7 1 0.28 0.18 -0.07 0.27 0.18 -0.07 -0.31 -0.22 0.08 8 1 0.00 0.00 0.00 0.09 -0.05 -0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.09 -0.05 0.02 0.00 0.00 0.00 10 1 -0.32 0.18 0.00 -0.32 0.18 -0.01 0.26 -0.15 0.00 11 1 0.28 0.18 0.07 0.27 0.18 0.07 0.31 0.22 0.08 12 1 -0.32 0.18 0.00 -0.32 0.18 0.01 -0.26 0.15 0.00 13 1 -0.03 0.33 0.07 0.03 -0.33 -0.06 0.02 -0.39 -0.08 14 1 0.34 -0.14 0.00 -0.33 0.14 0.01 0.30 -0.11 0.00 15 1 0.34 -0.14 0.00 -0.33 0.14 -0.01 -0.30 0.11 0.00 16 1 -0.03 0.33 -0.07 0.03 -0.33 0.06 -0.02 0.39 -0.08 40 41 42 A" A' A' Frequencies -- 3226.9521 3237.0167 3240.8210 Red. masses -- 1.1156 1.1149 1.1143 Frc consts -- 6.8447 6.8829 6.8956 IR Inten -- 1.1633 14.4303 48.4931 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.01 0.05 0.00 -0.01 0.05 0.00 -0.01 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.03 -0.04 -0.01 -0.03 0.04 0.01 0.03 -0.04 -0.01 4 6 -0.03 0.04 -0.01 -0.03 0.04 -0.01 0.03 -0.04 0.01 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 -0.05 -0.01 -0.01 0.05 0.00 0.01 0.05 0.00 0.01 7 1 -0.31 -0.22 0.08 -0.29 -0.21 0.07 -0.28 -0.20 0.07 8 1 -0.09 0.05 0.02 0.00 0.00 0.00 -0.09 0.04 0.02 9 1 0.09 -0.05 0.02 0.00 0.00 0.00 -0.09 0.04 -0.02 10 1 0.27 -0.16 0.00 -0.29 0.17 0.00 -0.30 0.18 0.00 11 1 0.31 0.22 0.08 -0.29 -0.21 -0.07 -0.28 -0.20 -0.07 12 1 -0.27 0.16 0.00 -0.29 0.17 0.00 -0.30 0.18 0.00 13 1 -0.02 0.37 0.07 0.02 -0.36 -0.07 -0.02 0.34 0.07 14 1 -0.29 0.11 0.00 0.32 -0.12 0.00 -0.32 0.12 0.00 15 1 0.29 -0.11 0.00 0.32 -0.12 0.00 -0.32 0.12 0.00 16 1 0.02 -0.37 0.07 0.02 -0.36 0.07 -0.02 0.34 -0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.22786 505.89248 791.33883 X 0.00000 0.43468 0.90058 Y 0.00000 0.90058 -0.43468 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21321 0.17121 0.10945 Rotational constants (GHZ): 4.44268 3.56744 2.28062 1 imaginary frequencies ignored. Zero-point vibrational energy 369489.1 (Joules/Mol) 88.31000 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 192.12 373.95 487.83 551.02 576.46 (Kelvin) 581.36 628.30 1074.56 1104.49 1128.88 1200.10 1243.58 1383.74 1412.39 1426.20 1457.74 1468.90 1492.85 1495.94 1553.69 1555.31 1848.50 1852.52 1862.37 1876.62 2082.77 2099.83 2220.43 2240.35 2265.97 2357.29 4509.16 4514.00 4528.64 4534.55 4541.84 4550.07 4641.22 4642.86 4657.34 4662.81 Zero-point correction= 0.140731 (Hartree/Particle) Thermal correction to Energy= 0.147074 Thermal correction to Enthalpy= 0.148018 Thermal correction to Gibbs Free Energy= 0.111305 Sum of electronic and zero-point Energies= -234.402347 Sum of electronic and thermal Energies= -234.396004 Sum of electronic and thermal Enthalpies= -234.395060 Sum of electronic and thermal Free Energies= -234.431773 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.290 24.527 77.269 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.513 18.565 11.551 Vibration 1 0.613 1.920 2.895 Vibration 2 0.668 1.746 1.662 Vibration 3 0.719 1.597 1.217 Vibration 4 0.752 1.506 1.027 Vibration 5 0.766 1.469 0.960 Vibration 6 0.769 1.461 0.948 Vibration 7 0.797 1.390 0.837 Q Log10(Q) Ln(Q) Total Bot 0.635585D-51 -51.196826 -117.885049 Total V=0 0.342593D+14 13.534779 31.164980 Vib (Bot) 0.150638D-63 -63.822065 -146.955736 Vib (Bot) 1 0.152538D+01 0.183377 0.422241 Vib (Bot) 2 0.747348D+00 -0.126477 -0.291224 Vib (Bot) 3 0.547969D+00 -0.261244 -0.601537 Vib (Bot) 4 0.471115D+00 -0.326873 -0.752653 Vib (Bot) 5 0.444643D+00 -0.351988 -0.810483 Vib (Bot) 6 0.439795D+00 -0.356749 -0.821446 Vib (Bot) 7 0.396910D+00 -0.401308 -0.924047 Vib (V=0) 0.811970D+01 0.909540 2.094293 Vib (V=0) 1 0.210523D+01 0.323300 0.744426 Vib (V=0) 2 0.139918D+01 0.145874 0.335888 Vib (V=0) 3 0.124180D+01 0.094052 0.216563 Vib (V=0) 4 0.118699D+01 0.074445 0.171417 Vib (V=0) 5 0.116911D+01 0.067855 0.156242 Vib (V=0) 6 0.116590D+01 0.066660 0.153491 Vib (V=0) 7 0.113839D+01 0.056290 0.129612 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144358D+06 5.159442 11.880053 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039159 -0.000013009 0.000046612 2 6 -0.000035000 0.000002222 -0.000005456 3 6 0.000015017 0.000018286 -0.000008239 4 6 0.000015017 0.000018286 0.000008239 5 6 -0.000035000 0.000002222 0.000005456 6 6 0.000039159 -0.000013009 -0.000046612 7 1 -0.000004532 0.000002297 -0.000021990 8 1 0.000015725 0.000006238 -0.000021777 9 1 0.000015725 0.000006238 0.000021777 10 1 -0.000013493 0.000000653 -0.000004337 11 1 -0.000004532 0.000002297 0.000021990 12 1 -0.000013493 0.000000653 0.000004337 13 1 -0.000004954 -0.000006435 -0.000016998 14 1 -0.000011922 -0.000010253 0.000012277 15 1 -0.000011922 -0.000010253 -0.000012277 16 1 -0.000004954 -0.000006435 0.000016998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046612 RMS 0.000018242 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025778 RMS 0.000011364 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03689 0.00225 0.00732 0.00806 0.01301 Eigenvalues --- 0.01448 0.02373 0.02477 0.02973 0.03105 Eigenvalues --- 0.03790 0.03892 0.04162 0.04867 0.05280 Eigenvalues --- 0.05336 0.05492 0.05501 0.05610 0.05880 Eigenvalues --- 0.06530 0.06998 0.07620 0.10545 0.10804 Eigenvalues --- 0.12089 0.13106 0.17805 0.34685 0.34932 Eigenvalues --- 0.35539 0.35677 0.35868 0.36060 0.36089 Eigenvalues --- 0.36132 0.36155 0.36377 0.37880 0.43294 Eigenvalues --- 0.43558 0.51512 Eigenvalue 1 is -3.69D-02 should be greater than 0.000000 Eigenvector: R2 R7 D6 D41 D21 1 -0.57668 0.57588 0.11790 -0.11790 0.11778 D34 D5 D38 D18 D33 1 -0.11778 0.11579 -0.11579 0.11535 -0.11535 Angle between quadratic step and forces= 39.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047786 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.25D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63293 -0.00003 0.00000 -0.00016 -0.00016 2.63277 R2 4.16947 0.00001 0.00000 0.00064 0.00064 4.17011 R3 2.05410 0.00000 0.00000 -0.00002 -0.00002 2.05408 R4 2.05378 0.00001 0.00000 0.00005 0.00005 2.05383 R5 2.63300 0.00000 0.00000 0.00004 0.00004 2.63305 R6 2.06187 0.00001 0.00000 0.00004 0.00004 2.06192 R7 4.16864 -0.00002 0.00000 -0.00026 -0.00026 4.16838 R8 2.05411 0.00000 0.00000 -0.00002 -0.00002 2.05409 R9 2.05377 0.00001 0.00000 0.00006 0.00006 2.05383 R10 2.63300 0.00000 0.00000 0.00004 0.00004 2.63305 R11 2.05377 0.00001 0.00000 0.00006 0.00006 2.05383 R12 2.05411 0.00000 0.00000 -0.00002 -0.00002 2.05409 R13 2.63293 -0.00003 0.00000 -0.00016 -0.00016 2.63277 R14 2.06187 0.00001 0.00000 0.00004 0.00004 2.06192 R15 2.05378 0.00001 0.00000 0.00005 0.00005 2.05383 R16 2.05410 0.00000 0.00000 -0.00002 -0.00002 2.05408 A1 1.80654 -0.00001 0.00000 -0.00029 -0.00029 1.80625 A2 2.08963 0.00001 0.00000 0.00019 0.00019 2.08981 A3 2.07562 0.00000 0.00000 0.00011 0.00011 2.07572 A4 1.77979 -0.00002 0.00000 -0.00054 -0.00054 1.77925 A5 1.57934 0.00002 0.00000 0.00031 0.00031 1.57965 A6 1.99719 -0.00001 0.00000 -0.00001 -0.00001 1.99718 A7 2.13359 0.00001 0.00000 0.00001 0.00001 2.13360 A8 2.04477 0.00000 0.00000 -0.00007 -0.00007 2.04470 A9 2.04475 0.00000 0.00000 -0.00010 -0.00010 2.04465 A10 1.80669 -0.00001 0.00000 -0.00013 -0.00013 1.80656 A11 2.08954 0.00001 0.00000 0.00012 0.00012 2.08966 A12 2.07562 0.00000 0.00000 0.00002 0.00002 2.07565 A13 1.77975 -0.00002 0.00000 -0.00055 -0.00055 1.77920 A14 1.57947 0.00002 0.00000 0.00044 0.00044 1.57992 A15 1.99715 -0.00001 0.00000 -0.00001 -0.00001 1.99713 A16 1.80669 -0.00001 0.00000 -0.00013 -0.00013 1.80656 A17 1.57947 0.00002 0.00000 0.00044 0.00044 1.57992 A18 1.77975 -0.00002 0.00000 -0.00055 -0.00055 1.77920 A19 2.07562 0.00000 0.00000 0.00002 0.00002 2.07565 A20 2.08954 0.00001 0.00000 0.00012 0.00012 2.08966 A21 1.99715 -0.00001 0.00000 -0.00001 -0.00001 1.99713 A22 2.13359 0.00001 0.00000 0.00001 0.00001 2.13360 A23 2.04475 0.00000 0.00000 -0.00010 -0.00010 2.04465 A24 2.04477 0.00000 0.00000 -0.00007 -0.00007 2.04470 A25 1.80654 -0.00001 0.00000 -0.00029 -0.00029 1.80625 A26 1.57934 0.00002 0.00000 0.00031 0.00031 1.57965 A27 1.77979 -0.00002 0.00000 -0.00054 -0.00054 1.77925 A28 2.07562 0.00000 0.00000 0.00011 0.00011 2.07572 A29 2.08963 0.00001 0.00000 0.00019 0.00019 2.08981 A30 1.99719 -0.00001 0.00000 -0.00001 -0.00001 1.99718 D1 -1.11995 -0.00002 0.00000 -0.00040 -0.00040 -1.12036 D2 1.64555 -0.00002 0.00000 -0.00093 -0.00093 1.64462 D3 -3.08365 0.00001 0.00000 0.00039 0.00039 -3.08327 D4 -0.31815 0.00001 0.00000 -0.00014 -0.00014 -0.31829 D5 0.59411 0.00000 0.00000 -0.00018 -0.00018 0.59393 D6 -2.92358 -0.00001 0.00000 -0.00071 -0.00071 -2.92429 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.09379 0.00000 0.00000 0.00015 0.00015 2.09395 D9 -2.18005 0.00000 0.00000 0.00015 0.00015 -2.17990 D10 2.18005 0.00000 0.00000 -0.00015 -0.00015 2.17990 D11 -2.00934 0.00000 0.00000 0.00000 0.00000 -2.00934 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -2.09379 0.00000 0.00000 -0.00015 -0.00015 -2.09395 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.00934 0.00000 0.00000 0.00000 0.00000 2.00934 D16 1.12003 0.00002 0.00000 0.00048 0.00048 1.12051 D17 3.08374 -0.00001 0.00000 -0.00024 -0.00024 3.08351 D18 -0.59428 0.00000 0.00000 0.00003 0.00003 -0.59426 D19 -1.64548 0.00002 0.00000 0.00100 0.00100 -1.64447 D20 0.31824 0.00000 0.00000 0.00028 0.00028 0.31852 D21 2.92340 0.00000 0.00000 0.00055 0.00055 2.92395 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -2.09386 0.00000 0.00000 -0.00013 -0.00013 -2.09399 D24 2.18001 0.00000 0.00000 -0.00016 -0.00016 2.17984 D25 -2.18001 0.00000 0.00000 0.00016 0.00016 -2.17984 D26 2.00932 0.00000 0.00000 0.00003 0.00003 2.00935 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 2.09386 0.00000 0.00000 0.00013 0.00013 2.09399 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.00932 0.00000 0.00000 -0.00003 -0.00003 -2.00935 D31 -1.12003 -0.00002 0.00000 -0.00048 -0.00048 -1.12051 D32 1.64548 -0.00002 0.00000 -0.00100 -0.00100 1.64447 D33 0.59428 0.00000 0.00000 -0.00003 -0.00003 0.59426 D34 -2.92340 0.00000 0.00000 -0.00055 -0.00055 -2.92395 D35 -3.08374 0.00001 0.00000 0.00024 0.00024 -3.08351 D36 -0.31824 0.00000 0.00000 -0.00028 -0.00028 -0.31852 D37 1.11995 0.00002 0.00000 0.00040 0.00040 1.12036 D38 -0.59411 0.00000 0.00000 0.00018 0.00018 -0.59393 D39 3.08365 -0.00001 0.00000 -0.00039 -0.00039 3.08327 D40 -1.64555 0.00002 0.00000 0.00093 0.00093 -1.64462 D41 2.92358 0.00001 0.00000 0.00071 0.00071 2.92429 D42 0.31815 -0.00001 0.00000 0.00014 0.00014 0.31829 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002387 0.001800 NO RMS Displacement 0.000478 0.001200 YES Predicted change in Energy=-1.498401D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RB3LYP|6-31G(d)|C6H10|AM6913|08-De c-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,-0.6962858281,1.0173682191,1.1031 931792|C,0.3700248604,0.1817082867,1.4286127205|C,0.3791012196,-1.1729 995947,1.1029740784|C,0.3791012196,-1.1729995947,-1.1029740784|C,0.370 0248604,0.1817082867,-1.4286127205|C,-0.6962858281,1.0173682191,-1.103 1931792|H,-0.6373428186,2.0790644776,1.3287162772|H,1.3349932568,0.655 4462447,1.6154259642|H,1.3349932568,0.6554462447,-1.6154259642|H,-1.70 42879318,0.6111542391,-1.1124784911|H,-0.6373428186,2.0790644776,-1.32 87162772|H,-1.7042879318,0.6111542391,1.1124784911|H,1.2552072989,-1.7 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YOU DON'T NEED THEM BUT THEY COME WITH THE TOMATO. Job cpu time: 0 days 0 hours 1 minutes 47.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 12:54:44 2015.