Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1376. 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 07-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2 \Chair_TS_opt+frq_3-21.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- chairTS_opt+frq_3-21 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.45888 -0.21469 -0.46697 H 2.12909 -0.99988 -0.74838 C 0.56817 0.3175 -1.40895 H 0.5583 -0.06135 -2.40959 H -0.10203 1.1027 -1.12754 C 1.47181 0.28151 0.84358 H 2.15189 -0.12483 1.5628 H 0.80161 1.06671 1.12499 C -1.45888 0.21469 0.46697 H -2.12909 0.99988 0.74838 C -0.56817 -0.3175 1.40895 H -0.5583 0.06135 2.40959 H 0.10203 -1.1027 1.12754 C -1.47181 -0.28151 -0.84358 H -2.15189 0.12483 -1.5628 H -0.80161 -1.06671 -1.12499 Add virtual bond connecting atoms C11 and H8 Dist= 3.72D+00. Add virtual bond connecting atoms H12 and H8 Dist= 4.01D+00. Add virtual bond connecting atoms H13 and C6 Dist= 3.72D+00. Add virtual bond connecting atoms C14 and H5 Dist= 3.72D+00. Add virtual bond connecting atoms H16 and C3 Dist= 3.72D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4014 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4014 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.07 calculate D2E/DX2 analytically ! ! R6 R(3,16) 1.968 calculate D2E/DX2 analytically ! ! R7 R(5,14) 1.968 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.07 calculate D2E/DX2 analytically ! ! R10 R(6,13) 1.968 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.968 calculate D2E/DX2 analytically ! ! R12 R(8,12) 2.1237 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.4014 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.4014 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.0 calculate D2E/DX2 analytically ! ! A6 A(1,3,16) 94.4904 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 120.0 calculate D2E/DX2 analytically ! ! A8 A(4,3,16) 83.0776 calculate D2E/DX2 analytically ! ! A9 A(5,3,16) 92.4205 calculate D2E/DX2 analytically ! ! A10 A(3,5,14) 87.5795 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 120.0 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 120.0 calculate D2E/DX2 analytically ! ! A13 A(1,6,13) 83.0776 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 120.0 calculate D2E/DX2 analytically ! ! A15 A(7,6,13) 94.4904 calculate D2E/DX2 analytically ! ! A16 A(8,6,13) 92.4205 calculate D2E/DX2 analytically ! ! A17 A(6,8,11) 87.5795 calculate D2E/DX2 analytically ! ! A18 A(6,8,12) 102.2852 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 120.0 calculate D2E/DX2 analytically ! ! A20 A(10,9,14) 120.0 calculate D2E/DX2 analytically ! ! A21 A(11,9,14) 120.0 calculate D2E/DX2 analytically ! ! A22 A(8,11,9) 94.4904 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 92.4205 calculate D2E/DX2 analytically ! ! A24 A(9,11,12) 120.0 calculate D2E/DX2 analytically ! ! A25 A(9,11,13) 120.0 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 120.0 calculate D2E/DX2 analytically ! ! A27 A(6,13,11) 87.5795 calculate D2E/DX2 analytically ! ! A28 A(5,14,9) 83.0776 calculate D2E/DX2 analytically ! ! A29 A(5,14,15) 94.4904 calculate D2E/DX2 analytically ! ! A30 A(5,14,16) 92.4205 calculate D2E/DX2 analytically ! ! A31 A(9,14,15) 120.0 calculate D2E/DX2 analytically ! ! A32 A(9,14,16) 120.0 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 120.0 calculate D2E/DX2 analytically ! ! A34 A(3,16,14) 87.5795 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,16) 84.5914 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -180.0 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,16) -95.4086 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) -91.2016 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,13) 88.7984 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,14) -96.5972 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,14) 83.4028 calculate D2E/DX2 analytically ! ! D15 D(16,3,5,14) 0.0 calculate D2E/DX2 analytically ! ! D16 D(1,3,16,14) 120.3517 calculate D2E/DX2 analytically ! ! D17 D(4,3,16,14) -119.9332 calculate D2E/DX2 analytically ! ! D18 D(5,3,16,14) 0.0 calculate D2E/DX2 analytically ! ! D19 D(3,5,14,9) 119.9332 calculate D2E/DX2 analytically ! ! D20 D(3,5,14,15) -120.3517 calculate D2E/DX2 analytically ! ! D21 D(3,5,14,16) 0.0 calculate D2E/DX2 analytically ! ! D22 D(1,6,8,11) 83.4028 calculate D2E/DX2 analytically ! ! D23 D(1,6,8,12) 109.7363 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,11) -96.5972 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,12) -70.2637 calculate D2E/DX2 analytically ! ! D26 D(13,6,8,11) 0.0 calculate D2E/DX2 analytically ! ! D27 D(13,6,8,12) 26.3336 calculate D2E/DX2 analytically ! ! D28 D(1,6,13,11) -119.9332 calculate D2E/DX2 analytically ! ! D29 D(7,6,13,11) 120.3517 calculate D2E/DX2 analytically ! ! D30 D(8,6,13,11) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,8,11,9) -120.3517 calculate D2E/DX2 analytically ! ! D32 D(6,8,11,13) 0.0 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,8) -84.5914 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) -180.0 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,8) 95.4086 calculate D2E/DX2 analytically ! ! D37 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D38 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,5) 91.2016 calculate D2E/DX2 analytically ! ! D40 D(10,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D41 D(10,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,5) -88.7984 calculate D2E/DX2 analytically ! ! D43 D(11,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D44 D(11,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D45 D(8,11,13,6) 0.0 calculate D2E/DX2 analytically ! ! D46 D(9,11,13,6) 96.5972 calculate D2E/DX2 analytically ! ! D47 D(12,11,13,6) -83.4028 calculate D2E/DX2 analytically ! ! D48 D(5,14,16,3) 0.0 calculate D2E/DX2 analytically ! ! D49 D(9,14,16,3) -83.4028 calculate D2E/DX2 analytically ! ! D50 D(15,14,16,3) 96.5972 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458882 -0.214686 -0.466973 2 1 0 2.129088 -0.999882 -0.748384 3 6 0 0.568171 0.317505 -1.408954 4 1 0 0.558299 -0.061351 -2.409589 5 1 0 -0.102034 1.102701 -1.127543 6 6 0 1.471812 0.281509 0.843579 7 1 0 2.151890 -0.124830 1.562802 8 1 0 0.801607 1.066705 1.124990 9 6 0 -1.458882 0.214686 0.466973 10 1 0 -2.129088 0.999882 0.748384 11 6 0 -0.568171 -0.317505 1.408954 12 1 0 -0.558299 0.061351 2.409589 13 1 0 0.102034 -1.102701 1.127543 14 6 0 -1.471812 -0.281509 -0.843579 15 1 0 -2.151890 0.124830 -1.562802 16 1 0 -0.801607 -1.066705 -1.124990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.401400 2.146700 0.000000 4 H 2.146700 2.471400 1.070000 0.000000 5 H 2.146700 3.089097 1.070000 1.853294 0.000000 6 C 1.401400 2.146700 2.427296 3.396345 2.652671 7 H 2.146700 2.471400 3.396345 4.280590 3.718193 8 H 2.146700 3.089097 2.652671 3.718193 2.427296 9 C 3.093536 3.978165 2.763805 3.524177 2.274222 10 H 3.978165 4.936742 3.520647 4.280311 2.763805 11 C 2.763805 3.520647 3.104049 3.989464 2.944161 12 H 3.524177 4.280311 3.989464 4.948366 3.715358 13 H 2.274222 2.763805 2.944161 3.715358 3.160830 14 C 2.955548 3.673091 2.200000 2.573366 1.967985 15 H 3.788639 4.500558 2.731213 2.845494 2.312486 16 H 2.503744 2.955548 1.967985 2.123741 2.279414 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.853294 0.000000 9 C 2.955548 3.788639 2.503744 0.000000 10 H 3.673091 4.500558 2.955548 1.070000 0.000000 11 C 2.200000 2.731213 1.967985 1.401400 2.146700 12 H 2.573366 2.845494 2.123741 2.146700 2.471400 13 H 1.967985 2.312486 2.279414 2.146700 3.089097 14 C 3.439246 4.352750 3.295661 1.401400 2.146700 15 H 4.352750 5.324871 4.102986 2.146700 2.471400 16 H 3.295661 4.102986 3.490579 2.146700 3.089097 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 2.427296 3.396345 2.652671 0.000000 15 H 3.396345 4.280590 3.718193 1.070000 0.000000 16 H 2.652671 3.718193 2.427296 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458882 -0.214686 -0.466973 2 1 0 2.129088 -0.999882 -0.748384 3 6 0 0.568171 0.317505 -1.408954 4 1 0 0.558299 -0.061351 -2.409589 5 1 0 -0.102034 1.102701 -1.127543 6 6 0 1.471812 0.281509 0.843579 7 1 0 2.151890 -0.124830 1.562802 8 1 0 0.801607 1.066705 1.124990 9 6 0 -1.458882 0.214686 0.466973 10 1 0 -2.129088 0.999882 0.748384 11 6 0 -0.568171 -0.317505 1.408954 12 1 0 -0.558299 0.061351 2.409589 13 1 0 0.102034 -1.102701 1.127543 14 6 0 -1.471812 -0.281509 -0.843579 15 1 0 -2.151890 0.124830 -1.562802 16 1 0 -0.801607 -1.066705 -1.124990 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8250830 3.5179657 2.2544444 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2940933974 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.27D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.523811070 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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 nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 6.75D-02 1.13D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 2.20D-03 1.59D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.11D-05 2.03D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 9.81D-07 2.39D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 9.45D-09 1.68D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 6.43D-11 1.15D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 4.37D-13 7.60D-08. 3 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.04D-15 5.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 171 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17554 -11.17543 -11.16767 -11.16764 -11.16598 Alpha occ. eigenvalues -- -11.16592 -1.10110 -1.03743 -0.96000 -0.87083 Alpha occ. eigenvalues -- -0.78492 -0.74224 -0.66730 -0.64698 -0.60838 Alpha occ. eigenvalues -- -0.59164 -0.54413 -0.53507 -0.52326 -0.51405 Alpha occ. eigenvalues -- -0.43528 -0.32292 -0.25128 Alpha virt. eigenvalues -- 0.11421 0.16461 0.27763 0.28608 0.30305 Alpha virt. eigenvalues -- 0.31395 0.31907 0.35446 0.36459 0.37702 Alpha virt. eigenvalues -- 0.39137 0.39514 0.40323 0.52691 0.53135 Alpha virt. eigenvalues -- 0.56128 0.58446 0.85226 0.89739 0.93786 Alpha virt. eigenvalues -- 0.94235 0.98715 1.02342 1.05067 1.05380 Alpha virt. eigenvalues -- 1.05568 1.06804 1.15407 1.16247 1.19152 Alpha virt. eigenvalues -- 1.19372 1.25803 1.29796 1.33854 1.34387 Alpha virt. eigenvalues -- 1.36722 1.38132 1.39410 1.41802 1.43150 Alpha virt. eigenvalues -- 1.47624 1.59872 1.66751 1.67828 1.69251 Alpha virt. eigenvalues -- 1.75764 1.88284 1.92742 2.17169 2.21537 Alpha virt. eigenvalues -- 2.31114 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.320963 0.405960 0.427530 -0.047878 -0.049552 0.423401 2 H 0.405960 0.435498 -0.034002 -0.000982 0.001473 -0.034625 3 C 0.427530 -0.034002 5.450212 0.392056 0.408906 -0.105786 4 H -0.047878 -0.000982 0.392056 0.457368 -0.016755 0.002708 5 H -0.049552 0.001473 0.408906 -0.016755 0.429558 0.001611 6 C 0.423401 -0.034625 -0.105786 0.002708 0.001611 5.430818 7 H -0.048158 -0.000984 0.002675 -0.000045 0.000014 0.390834 8 H -0.048172 0.001456 0.001822 0.000002 0.001185 0.404468 9 C -0.007297 -0.000099 -0.042970 0.001203 -0.019809 -0.023558 10 H -0.000099 0.000000 0.000129 -0.000008 0.000171 0.000010 11 C -0.042970 0.000129 -0.018613 0.000170 0.000571 0.014745 12 H 0.001203 -0.000008 0.000170 -0.000001 -0.000013 -0.006619 13 H -0.019809 0.000171 0.000571 -0.000013 0.000260 -0.028759 14 C -0.023558 0.000010 0.014745 -0.006619 -0.028759 -0.006753 15 H 0.000612 -0.000002 -0.002635 -0.000073 -0.000646 0.000010 16 H -0.010426 0.000157 -0.024158 -0.002254 -0.002207 0.000205 7 8 9 10 11 12 1 C -0.048158 -0.048172 -0.007297 -0.000099 -0.042970 0.001203 2 H -0.000984 0.001456 -0.000099 0.000000 0.000129 -0.000008 3 C 0.002675 0.001822 -0.042970 0.000129 -0.018613 0.000170 4 H -0.000045 0.000002 0.001203 -0.000008 0.000170 -0.000001 5 H 0.000014 0.001185 -0.019809 0.000171 0.000571 -0.000013 6 C 0.390834 0.404468 -0.023558 0.000010 0.014745 -0.006619 7 H 0.452546 -0.016810 0.000612 -0.000002 -0.002635 -0.000073 8 H -0.016810 0.423179 -0.010426 0.000157 -0.024158 -0.002254 9 C 0.000612 -0.010426 5.320963 0.405960 0.427530 -0.047878 10 H -0.000002 0.000157 0.405960 0.435498 -0.034002 -0.000982 11 C -0.002635 -0.024158 0.427530 -0.034002 5.450212 0.392056 12 H -0.000073 -0.002254 -0.047878 -0.000982 0.392056 0.457368 13 H -0.000646 -0.002207 -0.049552 0.001473 0.408906 -0.016755 14 C 0.000010 0.000205 0.423401 -0.034625 -0.105786 0.002708 15 H 0.000000 0.000000 -0.048158 -0.000984 0.002675 -0.000045 16 H 0.000000 0.000064 -0.048172 0.001456 0.001822 0.000002 13 14 15 16 1 C -0.019809 -0.023558 0.000612 -0.010426 2 H 0.000171 0.000010 -0.000002 0.000157 3 C 0.000571 0.014745 -0.002635 -0.024158 4 H -0.000013 -0.006619 -0.000073 -0.002254 5 H 0.000260 -0.028759 -0.000646 -0.002207 6 C -0.028759 -0.006753 0.000010 0.000205 7 H -0.000646 0.000010 0.000000 0.000000 8 H -0.002207 0.000205 0.000000 0.000064 9 C -0.049552 0.423401 -0.048158 -0.048172 10 H 0.001473 -0.034625 -0.000984 0.001456 11 C 0.408906 -0.105786 0.002675 0.001822 12 H -0.016755 0.002708 -0.000045 0.000002 13 H 0.429558 0.001611 0.000014 0.001185 14 C 0.001611 5.430818 0.390834 0.404468 15 H 0.000014 0.390834 0.452546 -0.016810 16 H 0.001185 0.404468 -0.016810 0.423179 Mulliken charges: 1 1 C -0.281750 2 H 0.225846 3 C -0.470651 4 H 0.221121 5 H 0.273992 6 C -0.462711 7 H 0.222663 8 H 0.271490 9 C -0.281750 10 H 0.225846 11 C -0.470651 12 H 0.221121 13 H 0.273992 14 C -0.462711 15 H 0.222663 16 H 0.271490 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055904 3 C 0.024462 6 C 0.031442 9 C -0.055904 11 C 0.024462 14 C 0.031442 APT charges: 1 1 C -0.556335 2 H 0.559956 3 C -0.835581 4 H 0.529961 5 H 0.288902 6 C -0.850963 7 H 0.578841 8 H 0.285218 9 C -0.556335 10 H 0.559956 11 C -0.835581 12 H 0.529961 13 H 0.288902 14 C -0.850963 15 H 0.578841 16 H 0.285218 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003621 3 C -0.016717 6 C 0.013096 9 C 0.003621 11 C -0.016717 14 C 0.013096 Electronic spatial extent (au): = 598.3465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8106 YY= -40.4547 ZZ= -36.6624 XY= -5.7278 XZ= 2.8098 YZ= 2.3206 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1680 YY= -0.8122 ZZ= 2.9801 XY= -5.7278 XZ= 2.8098 YZ= 2.3206 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -432.5290 YYYY= -84.1552 ZZZZ= -303.0859 XXXY= -30.2472 XXXZ= 14.1094 YYYX= -10.7448 YYYZ= 4.5101 ZZZX= 8.6052 ZZZY= 10.5924 XXYY= -88.0838 XXZZ= -120.9907 YYZZ= -70.8381 XXYZ= 3.1659 YYXZ= 0.7185 ZZXY= -9.2533 N-N= 2.282940933974D+02 E-N=-9.945190208486D+02 KE= 2.311931921505D+02 Symmetry AG KE= 1.143200935435D+02 Symmetry AU KE= 1.168730986070D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.602 -2.574 37.760 3.661 2.069 75.876 Calling FoFJK, ICntrl= 100147 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 -0.004614799 0.044632184 -0.002603906 2 1 -0.000180978 -0.003941355 0.000173234 3 6 0.013992218 -0.003033130 0.012805413 4 1 0.001512540 0.006542695 -0.004104685 5 1 0.030520064 0.019512634 -0.018341043 6 6 -0.008126947 -0.002146603 -0.028031443 7 1 -0.002484696 0.000318442 0.005136611 8 1 0.030892410 0.019916824 -0.005848590 9 6 0.004614799 -0.044632184 0.002603906 10 1 0.000180978 0.003941355 -0.000173234 11 6 -0.013992218 0.003033130 -0.012805413 12 1 -0.001512540 -0.006542695 0.004104685 13 1 -0.030520064 -0.019512634 0.018341043 14 6 0.008126947 0.002146603 0.028031443 15 1 0.002484696 -0.000318442 -0.005136611 16 1 -0.030892410 -0.019916824 0.005848590 ------------------------------------------------------------------- Cartesian Forces: Max 0.044632184 RMS 0.016316561 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026696365 RMS 0.007734771 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06167 -0.00034 0.00742 0.01098 0.01361 Eigenvalues --- 0.01573 0.01663 0.01682 0.01790 0.02057 Eigenvalues --- 0.02486 0.02534 0.02971 0.03111 0.03916 Eigenvalues --- 0.04374 0.05291 0.05937 0.06713 0.07784 Eigenvalues --- 0.08627 0.08825 0.10078 0.10993 0.14244 Eigenvalues --- 0.14454 0.15885 0.18941 0.28275 0.32236 Eigenvalues --- 0.33517 0.35204 0.37583 0.39437 0.40491 Eigenvalues --- 0.40752 0.40764 0.40863 0.40907 0.42131 Eigenvalues --- 0.44853 0.51459 Eigenvectors required to have negative eigenvalues: A30 A34 A10 A9 A27 1 0.22888 -0.22793 -0.22558 0.22463 0.20046 A16 A23 A17 A18 R14 1 -0.19854 -0.19778 0.19585 0.19167 -0.15990 RFO step: Lambda0=7.397453063D-06 Lambda=-5.15062079D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.328 Iteration 1 RMS(Cart)= 0.02888191 RMS(Int)= 0.00076862 Iteration 2 RMS(Cart)= 0.00069271 RMS(Int)= 0.00035215 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00035215 ClnCor: largest displacement from symmetrization is 3.27D-02 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00273 0.00000 0.00298 0.00298 2.02499 R2 2.64826 -0.02351 0.00000 -0.01692 -0.01687 2.63139 R3 2.64826 -0.01550 0.00000 -0.01072 -0.01062 2.63765 R4 2.02201 0.00151 0.00000 0.00079 0.00079 2.02280 R5 2.02201 -0.01366 0.00000 -0.01093 -0.01088 2.01112 R6 3.71895 0.02670 0.00000 0.11085 0.08919 3.80814 R7 3.71895 0.02636 0.00000 0.11166 0.10216 3.82111 R8 2.02201 0.00175 0.00000 0.00111 0.00111 2.02312 R9 2.02201 -0.00786 0.00000 -0.01052 -0.01072 2.01129 R10 3.71895 0.02552 0.00000 0.10879 0.10216 3.82111 R11 3.71895 0.01830 0.00000 0.08246 0.08919 3.80814 R12 4.01329 0.01069 0.00000 0.05629 0.08775 4.10104 R13 2.02201 0.00273 0.00000 0.00293 0.00298 2.02499 R14 2.64826 -0.02395 0.00000 -0.01312 -0.01687 2.63139 R15 2.64826 -0.01644 0.00000 -0.01490 -0.01062 2.63765 R16 2.02201 -0.00250 0.00000 -0.00036 0.00079 2.02280 R17 2.02201 -0.01317 0.00000 -0.01074 -0.01088 2.01112 R18 2.02201 0.00175 0.00000 0.00105 0.00111 2.02312 R19 2.02201 -0.00787 0.00000 -0.00992 -0.01072 2.01129 A1 2.09440 -0.00291 0.00000 -0.00313 -0.00334 2.09106 A2 2.09440 -0.00322 0.00000 -0.00658 -0.00677 2.08762 A3 2.09440 0.00613 0.00000 0.00971 0.00977 2.10417 A4 2.09440 0.00603 0.00000 0.01130 0.01098 2.10537 A5 2.09440 -0.00397 0.00000 -0.00315 -0.00301 2.09139 A6 1.64917 -0.00395 0.00000 -0.02470 -0.02227 1.62690 A7 2.09440 -0.00205 0.00000 -0.00815 -0.00931 2.08508 A8 1.44998 0.00444 0.00000 0.00845 0.00534 1.45532 A9 1.61304 0.00436 0.00000 0.06442 0.06547 1.67851 A10 1.52855 -0.00281 0.00000 -0.06414 -0.06512 1.46343 A11 2.09440 0.00318 0.00000 0.00690 0.00662 2.10102 A12 2.09440 0.00173 0.00000 0.00589 0.00503 2.09942 A13 1.44998 0.00759 0.00000 0.01593 0.01750 1.46748 A14 2.09440 -0.00491 0.00000 -0.01278 -0.01275 2.08164 A15 1.64917 -0.00454 0.00000 -0.03067 -0.03114 1.61803 A16 1.61304 0.00111 0.00000 0.05949 0.05858 1.67162 A17 1.52855 -0.00262 0.00000 -0.05985 -0.05903 1.46952 A18 1.78521 -0.00295 0.00000 -0.05768 -0.05930 1.72591 A19 2.09440 -0.00227 0.00000 -0.00315 -0.00334 2.09106 A20 2.09440 -0.00258 0.00000 -0.00481 -0.00677 2.08762 A21 2.09440 0.00485 0.00000 0.00797 0.00977 2.10417 A22 1.64917 -0.00254 0.00000 -0.02126 -0.02227 1.62690 A23 1.61304 0.00631 0.00000 0.07289 0.06547 1.67851 A24 2.09440 0.00554 0.00000 0.00759 0.01098 2.10537 A25 2.09440 -0.00388 0.00000 -0.00464 -0.00301 2.09139 A26 2.09440 -0.00166 0.00000 -0.00295 -0.00931 2.08508 A27 1.52855 -0.00480 0.00000 -0.07253 -0.06512 1.46343 A28 1.44998 0.00752 0.00000 0.01362 0.01750 1.46748 A29 1.64917 -0.00515 0.00000 -0.02876 -0.03114 1.61803 A30 1.61304 0.00286 0.00000 0.06371 0.05858 1.67162 A31 2.09440 0.00362 0.00000 0.00844 0.00662 2.10102 A32 2.09440 0.00061 0.00000 0.00290 0.00503 2.09942 A33 2.09440 -0.00424 0.00000 -0.01133 -0.01275 2.08164 A34 1.52855 -0.00441 0.00000 -0.06400 -0.05903 1.46952 D1 0.00000 -0.00164 0.00000 -0.02142 -0.02156 -0.02156 D2 3.14159 0.00358 0.00000 0.03443 0.03437 -3.10722 D3 1.47640 0.00137 0.00000 -0.02553 -0.02819 1.44820 D4 -3.14159 0.00300 0.00000 0.00674 0.00649 -3.13510 D5 0.00000 0.00823 0.00000 0.06259 0.06242 0.06242 D6 -1.66519 0.00602 0.00000 0.00264 -0.00015 -1.66534 D7 0.00000 0.00375 0.00000 0.02496 0.02516 0.02516 D8 3.14159 -0.00046 0.00000 -0.02548 -0.02575 3.11585 D9 -1.59177 0.00500 0.00000 0.05212 0.05188 -1.53988 D10 3.14159 -0.00090 0.00000 -0.00321 -0.00284 3.13875 D11 0.00000 -0.00510 0.00000 -0.05365 -0.05374 -0.05374 D12 1.54982 0.00035 0.00000 0.02396 0.02389 1.57372 D13 -1.68594 0.00378 0.00000 -0.00383 -0.00484 -1.69078 D14 1.45565 0.00901 0.00000 0.05202 0.05044 1.50609 D15 0.00000 0.00131 0.00000 0.00493 0.00738 0.00738 D16 2.10053 -0.00629 0.00000 -0.00714 -0.01186 2.08867 D17 -2.09323 0.00025 0.00000 0.00677 0.00143 -2.09180 D18 0.00000 -0.00242 0.00000 -0.00907 -0.01400 -0.01400 D19 2.09323 -0.00229 0.00000 -0.01382 -0.01377 2.07946 D20 -2.10053 0.00201 0.00000 -0.00230 -0.00406 -2.10459 D21 0.00000 -0.00242 0.00000 -0.00907 -0.01396 -0.01396 D22 1.45565 0.00744 0.00000 0.04640 0.04678 1.50243 D23 1.91526 0.00473 0.00000 0.03265 0.03179 1.94705 D24 -1.68594 0.00324 0.00000 -0.00404 -0.00356 -1.68950 D25 -1.22633 0.00052 0.00000 -0.01779 -0.01855 -1.24488 D26 0.00000 -0.00191 0.00000 -0.00614 -0.00737 -0.00737 D27 0.45961 -0.00463 0.00000 -0.01989 -0.02236 0.43725 D28 -2.09323 0.00207 0.00000 0.01259 0.01377 -2.07946 D29 2.10053 -0.00173 0.00000 0.00239 0.00406 2.10459 D30 0.00000 0.00352 0.00000 0.01130 0.01396 0.01396 D31 -2.10053 0.00694 0.00000 0.00955 0.01186 -2.08867 D32 0.00000 0.00352 0.00000 0.01130 0.01400 0.01400 D33 -1.47640 0.00192 0.00000 0.03504 0.02819 -1.44820 D34 0.00000 -0.00199 0.00000 0.01376 0.02156 0.02156 D35 -3.14159 -0.00340 0.00000 -0.03658 -0.03437 3.10722 D36 1.66519 -0.00298 0.00000 0.00583 0.00015 1.66534 D37 3.14159 -0.00690 0.00000 -0.01545 -0.00649 3.13510 D38 0.00000 -0.00830 0.00000 -0.06579 -0.06242 -0.06242 D39 1.59177 -0.00603 0.00000 -0.05419 -0.05188 1.53988 D40 0.00000 -0.00399 0.00000 -0.02775 -0.02516 -0.02516 D41 3.14159 0.00156 0.00000 0.02738 0.02575 -3.11585 D42 -1.54982 -0.00113 0.00000 -0.02499 -0.02389 -1.57372 D43 3.14159 0.00091 0.00000 0.00146 0.00284 -3.13875 D44 0.00000 0.00647 0.00000 0.05659 0.05374 0.05374 D45 0.00000 -0.00191 0.00000 -0.00614 -0.00738 -0.00738 D46 1.68594 -0.00159 0.00000 0.01141 0.00484 1.69078 D47 -1.45565 -0.00300 0.00000 -0.03893 -0.05044 -1.50609 D48 0.00000 0.00131 0.00000 0.00493 0.00737 0.00737 D49 -1.45565 -0.00900 0.00000 -0.04745 -0.04678 -1.50243 D50 1.68594 -0.00345 0.00000 0.00768 0.00356 1.68950 Item Value Threshold Converged? Maximum Force 0.026696 0.000450 NO RMS Force 0.007735 0.000300 NO Maximum Displacement 0.094750 0.001800 NO RMS Displacement 0.028432 0.001200 NO Predicted change in Energy=-1.908369D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437688 -0.194881 -0.471193 2 1 0 2.092906 -0.998394 -0.742004 3 6 0 0.563468 0.334190 -1.417130 4 1 0 0.552641 -0.040810 -2.419653 5 1 0 -0.065072 1.152840 -1.157592 6 6 0 1.445214 0.289908 0.837673 7 1 0 2.116770 -0.120758 1.563291 8 1 0 0.815877 1.103030 1.112556 9 6 0 -1.437688 0.194881 0.471193 10 1 0 -2.092906 0.998394 0.742004 11 6 0 -0.563468 -0.334190 1.417130 12 1 0 -0.552641 0.040810 2.419653 13 1 0 0.065072 -1.152840 1.157592 14 6 0 -1.445214 -0.289908 -0.837673 15 1 0 -2.116770 0.120758 -1.563291 16 1 0 -0.815877 -1.103030 -1.112556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071579 0.000000 3 C 1.392470 2.137933 0.000000 4 H 2.145587 2.470606 1.070418 0.000000 5 H 2.132084 3.075287 1.064241 1.843683 0.000000 6 C 1.395782 2.138832 2.421481 3.393557 2.647017 7 H 2.146107 2.466819 3.391553 4.279806 3.712909 8 H 2.139973 3.079964 2.655962 3.722118 2.435596 9 C 3.050868 3.919292 2.754959 3.517663 2.335530 10 H 3.919292 4.869339 3.487025 4.251463 2.782881 11 C 2.754959 3.487025 3.122458 4.006579 3.014772 12 H 3.517663 4.251463 4.006579 4.964594 3.777700 13 H 2.335530 2.782881 3.014772 3.777700 3.270042 14 C 2.907655 3.609625 2.181759 2.560495 2.022044 15 H 3.731820 4.432650 2.692692 2.808062 2.332220 16 H 2.512894 2.934157 2.015183 2.170174 2.377959 6 7 8 9 10 6 C 0.000000 7 H 1.070587 0.000000 8 H 1.064327 1.842048 0.000000 9 C 2.907655 3.731820 2.512894 0.000000 10 H 3.609625 4.432650 2.934157 1.071579 0.000000 11 C 2.181759 2.692692 2.015183 1.392470 2.137933 12 H 2.560495 2.808062 2.170174 2.145587 2.470606 13 H 2.022044 2.332220 2.377959 2.132084 3.075287 14 C 3.390802 4.298949 3.294875 1.395782 2.138832 15 H 4.298949 5.268464 4.089674 2.146107 2.466819 16 H 3.294875 4.089674 3.532768 2.139973 3.079964 11 12 13 14 15 11 C 0.000000 12 H 1.070418 0.000000 13 H 1.064241 1.843683 0.000000 14 C 2.421481 3.393557 2.647017 0.000000 15 H 3.391553 4.279806 3.712909 1.070587 0.000000 16 H 2.655962 3.722118 2.435596 1.064327 1.842048 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437688 -0.194881 -0.471193 2 1 0 2.092906 -0.998394 -0.742004 3 6 0 0.563468 0.334190 -1.417130 4 1 0 0.552641 -0.040810 -2.419653 5 1 0 -0.065072 1.152840 -1.157592 6 6 0 1.445214 0.289908 0.837673 7 1 0 2.116770 -0.120758 1.563291 8 1 0 0.815877 1.103030 1.112556 9 6 0 -1.437688 0.194881 0.471193 10 1 0 -2.092906 0.998394 0.742004 11 6 0 -0.563468 -0.334190 1.417130 12 1 0 -0.552641 0.040810 2.419653 13 1 0 0.065072 -1.152840 1.157592 14 6 0 -1.445214 -0.289908 -0.837673 15 1 0 -2.116770 0.120758 -1.563291 16 1 0 -0.815877 -1.103030 -1.112556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7856910 3.6023161 2.2885333 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0960562021 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.01D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Chair_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002089 -0.000298 -0.003338 Ang= -0.45 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.542876430 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0012 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 0.001774246 0.035719661 -0.001718101 2 1 -0.000784886 -0.003406851 0.000326172 3 6 0.006244060 -0.002067391 0.009803917 4 1 0.002005673 0.005607451 -0.003295040 5 1 0.025365839 0.020575237 -0.015853534 6 6 -0.010103448 -0.002957232 -0.021847210 7 1 -0.001792896 0.000456104 0.003800392 8 1 0.027063092 0.021221380 -0.004772366 9 6 -0.001774246 -0.035719661 0.001718101 10 1 0.000784886 0.003406851 -0.000326172 11 6 -0.006244060 0.002067391 -0.009803917 12 1 -0.002005673 -0.005607451 0.003295040 13 1 -0.025365839 -0.020575237 0.015853534 14 6 0.010103448 0.002957232 0.021847210 15 1 0.001792896 -0.000456104 -0.003800392 16 1 -0.027063092 -0.021221380 0.004772366 ------------------------------------------------------------------- Cartesian Forces: Max 0.035719661 RMS 0.013858888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023491504 RMS 0.006314475 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06164 -0.00002 0.00742 0.01099 0.01361 Eigenvalues --- 0.01572 0.01663 0.01682 0.01789 0.02056 Eigenvalues --- 0.02486 0.02534 0.02976 0.03110 0.03915 Eigenvalues --- 0.04372 0.05282 0.05925 0.06694 0.07749 Eigenvalues --- 0.08616 0.08812 0.10055 0.10970 0.14236 Eigenvalues --- 0.14447 0.15874 0.18928 0.28270 0.32177 Eigenvalues --- 0.33471 0.35197 0.37569 0.39434 0.40493 Eigenvalues --- 0.40753 0.40799 0.40865 0.40910 0.42126 Eigenvalues --- 0.44855 0.51485 Eigenvectors required to have negative eigenvalues: A30 A34 A9 A10 A27 1 -0.22691 0.22635 -0.22357 0.22343 -0.19841 A16 A23 A17 A18 D49 1 0.19720 0.19684 -0.19506 -0.18914 0.16144 RFO step: Lambda0=1.130771899D-05 Lambda=-4.55631697D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.02844757 RMS(Int)= 0.00072188 Iteration 2 RMS(Cart)= 0.00065312 RMS(Int)= 0.00033335 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00033335 ClnCor: largest displacement from symmetrization is 3.89D-02 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02499 0.00199 0.00000 0.00282 0.00282 2.02781 R2 2.63139 -0.01544 0.00000 -0.01446 -0.01441 2.61698 R3 2.63765 -0.01183 0.00000 -0.00990 -0.00978 2.62786 R4 2.02280 0.00110 0.00000 0.00090 0.00090 2.02369 R5 2.01112 -0.00916 0.00000 -0.00812 -0.00809 2.00303 R6 3.80814 0.02349 0.00000 0.11925 0.09351 3.90165 R7 3.82111 0.02293 0.00000 0.11726 0.10621 3.92732 R8 2.02312 0.00128 0.00000 0.00118 0.00118 2.02430 R9 2.01129 -0.00511 0.00000 -0.00830 -0.00850 2.00279 R10 3.82111 0.02224 0.00000 0.11424 0.10621 3.92732 R11 3.80814 0.01608 0.00000 0.08480 0.09351 3.90165 R12 4.10104 0.00908 0.00000 0.05205 0.08962 4.19066 R13 2.02499 0.00199 0.00000 0.00276 0.00282 2.02781 R14 2.63139 -0.01585 0.00000 -0.00961 -0.01441 2.61698 R15 2.63765 -0.01270 0.00000 -0.01543 -0.00978 2.62786 R16 2.02280 -0.00210 0.00000 -0.00060 0.00090 2.02369 R17 2.01112 -0.00858 0.00000 -0.00767 -0.00809 2.00303 R18 2.02312 0.00128 0.00000 0.00109 0.00118 2.02430 R19 2.01129 -0.00500 0.00000 -0.00746 -0.00850 2.00279 A1 2.09106 -0.00221 0.00000 -0.00401 -0.00421 2.08685 A2 2.08762 -0.00252 0.00000 -0.00696 -0.00713 2.08049 A3 2.10417 0.00463 0.00000 0.01036 0.01047 2.11464 A4 2.10537 0.00436 0.00000 0.00935 0.00908 2.11445 A5 2.09139 -0.00256 0.00000 -0.00152 -0.00135 2.09004 A6 1.62690 -0.00353 0.00000 -0.02370 -0.02061 1.60629 A7 2.08508 -0.00206 0.00000 -0.01027 -0.01126 2.07383 A8 1.45532 0.00355 0.00000 0.00815 0.00401 1.45933 A9 1.67851 0.00511 0.00000 0.06008 0.06136 1.73987 A10 1.46343 -0.00404 0.00000 -0.05985 -0.06097 1.40246 A11 2.10102 0.00247 0.00000 0.00601 0.00578 2.10680 A12 2.09942 0.00122 0.00000 0.00607 0.00528 2.10470 A13 1.46748 0.00584 0.00000 0.01726 0.01878 1.48626 A14 2.08164 -0.00388 0.00000 -0.01406 -0.01394 2.06770 A15 1.61803 -0.00404 0.00000 -0.03208 -0.03252 1.58551 A16 1.67162 0.00231 0.00000 0.05531 0.05428 1.72590 A17 1.46952 -0.00343 0.00000 -0.05628 -0.05511 1.41441 A18 1.72591 -0.00339 0.00000 -0.05165 -0.05364 1.67227 A19 2.09106 -0.00165 0.00000 -0.00413 -0.00421 2.08685 A20 2.08762 -0.00196 0.00000 -0.00462 -0.00713 2.08049 A21 2.10417 0.00350 0.00000 0.00811 0.01047 2.11464 A22 1.62690 -0.00226 0.00000 -0.01909 -0.02061 1.60629 A23 1.67851 0.00669 0.00000 0.07092 0.06136 1.73987 A24 2.10537 0.00356 0.00000 0.00425 0.00908 2.11445 A25 2.09139 -0.00264 0.00000 -0.00294 -0.00135 2.09004 A26 2.08508 -0.00102 0.00000 -0.00351 -0.01126 2.07383 A27 1.46343 -0.00562 0.00000 -0.07019 -0.06097 1.40246 A28 1.46748 0.00575 0.00000 0.01413 0.01878 1.48626 A29 1.61803 -0.00454 0.00000 -0.02898 -0.03252 1.58551 A30 1.67162 0.00406 0.00000 0.06066 0.05428 1.72590 A31 2.10102 0.00283 0.00000 0.00802 0.00578 2.10680 A32 2.09942 0.00022 0.00000 0.00158 0.00528 2.10470 A33 2.08164 -0.00329 0.00000 -0.01185 -0.01394 2.06770 A34 1.46952 -0.00517 0.00000 -0.06106 -0.05511 1.41441 D1 -0.02156 -0.00185 0.00000 -0.01763 -0.01776 -0.03932 D2 -3.10722 0.00366 0.00000 0.03347 0.03341 -3.07381 D3 1.44820 0.00017 0.00000 -0.02216 -0.02554 1.42267 D4 -3.13510 0.00229 0.00000 0.00767 0.00740 -3.12770 D5 0.06242 0.00780 0.00000 0.05876 0.05857 0.12099 D6 -1.66534 0.00432 0.00000 0.00314 -0.00038 -1.66572 D7 0.02516 0.00330 0.00000 0.02053 0.02072 0.04587 D8 3.11585 -0.00113 0.00000 -0.02534 -0.02558 3.09027 D9 -1.53988 0.00484 0.00000 0.04839 0.04814 -1.49175 D10 3.13875 -0.00083 0.00000 -0.00468 -0.00430 3.13445 D11 -0.05374 -0.00526 0.00000 -0.05055 -0.05060 -0.10434 D12 1.57372 0.00071 0.00000 0.02319 0.02311 1.59683 D13 -1.69078 0.00264 0.00000 -0.00142 -0.00258 -1.69336 D14 1.50609 0.00788 0.00000 0.04845 0.04676 1.55284 D15 0.00738 0.00108 0.00000 0.00621 0.00955 0.01693 D16 2.08867 -0.00467 0.00000 -0.00982 -0.01608 2.07259 D17 -2.09180 0.00006 0.00000 0.00198 -0.00483 -2.09663 D18 -0.01400 -0.00218 0.00000 -0.01226 -0.01913 -0.03314 D19 2.07946 -0.00187 0.00000 -0.01356 -0.01372 2.06574 D20 -2.10459 0.00136 0.00000 -0.00290 -0.00531 -2.10990 D21 -0.01396 -0.00217 0.00000 -0.01223 -0.01895 -0.03291 D22 1.50243 0.00659 0.00000 0.04399 0.04465 1.54709 D23 1.94705 0.00425 0.00000 0.03135 0.03042 1.97747 D24 -1.68950 0.00239 0.00000 -0.00080 -0.00006 -1.68956 D25 -1.24488 0.00004 0.00000 -0.01344 -0.01429 -1.25917 D26 -0.00737 -0.00160 0.00000 -0.00845 -0.00949 -0.01686 D27 0.43725 -0.00395 0.00000 -0.02109 -0.02372 0.41353 D28 -2.07946 0.00173 0.00000 0.01269 0.01372 -2.06574 D29 2.10459 -0.00109 0.00000 0.00379 0.00531 2.10990 D30 0.01396 0.00316 0.00000 0.01640 0.01895 0.03291 D31 -2.08867 0.00537 0.00000 0.01344 0.01608 -2.07259 D32 0.01400 0.00319 0.00000 0.01657 0.01913 0.03314 D33 -1.44820 0.00257 0.00000 0.03378 0.02554 -1.42267 D34 0.02156 -0.00135 0.00000 0.00904 0.01776 0.03932 D35 3.10722 -0.00348 0.00000 -0.03695 -0.03341 3.07381 D36 1.66534 -0.00180 0.00000 0.00719 0.00038 1.66572 D37 3.13510 -0.00572 0.00000 -0.01755 -0.00740 3.12770 D38 -0.06242 -0.00786 0.00000 -0.06354 -0.05857 -0.12099 D39 1.53988 -0.00585 0.00000 -0.05064 -0.04814 1.49175 D40 -0.02516 -0.00364 0.00000 -0.02434 -0.02072 -0.04587 D41 -3.11585 0.00218 0.00000 0.02780 0.02558 -3.09027 D42 -1.57372 -0.00149 0.00000 -0.02411 -0.02311 -1.59683 D43 -3.13875 0.00072 0.00000 0.00219 0.00430 -3.13445 D44 0.05374 0.00654 0.00000 0.05434 0.05060 0.10434 D45 -0.00738 -0.00162 0.00000 -0.00849 -0.00955 -0.01693 D46 1.69078 -0.00078 0.00000 0.01067 0.00258 1.69336 D47 -1.50609 -0.00275 0.00000 -0.03453 -0.04676 -1.55284 D48 0.00737 0.00107 0.00000 0.00619 0.00949 0.01686 D49 -1.50243 -0.00797 0.00000 -0.04542 -0.04465 -1.54709 D50 1.68950 -0.00240 0.00000 0.00557 0.00006 1.68956 Item Value Threshold Converged? Maximum Force 0.023492 0.000450 NO RMS Force 0.006314 0.000300 NO Maximum Displacement 0.092144 0.001800 NO RMS Displacement 0.027866 0.001200 NO Predicted change in Energy=-1.712177D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.418266 -0.174501 -0.475690 2 1 0 2.058834 -0.994842 -0.736835 3 6 0 0.560683 0.352499 -1.426803 4 1 0 0.550021 -0.020684 -2.430513 5 1 0 -0.028351 1.201601 -1.191055 6 6 0 1.420832 0.298772 0.831898 7 1 0 2.082737 -0.118586 1.563465 8 1 0 0.831894 1.137087 1.103220 9 6 0 -1.418266 0.174501 0.475690 10 1 0 -2.058834 0.994842 0.736835 11 6 0 -0.560683 -0.352499 1.426803 12 1 0 -0.550021 0.020684 2.430513 13 1 0 0.028351 -1.201601 1.191055 14 6 0 -1.420832 -0.298772 -0.831898 15 1 0 -2.082737 0.118586 -1.563465 16 1 0 -0.831894 -1.137087 -1.103220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073072 0.000000 3 C 1.384844 2.129752 0.000000 4 H 2.144490 2.468612 1.070893 0.000000 5 H 2.120873 3.063824 1.059958 1.834326 0.000000 6 C 1.390605 2.131058 2.417535 3.391709 2.647182 7 H 2.145414 2.461661 3.388255 4.279096 3.713081 8 H 2.134725 3.071857 2.662734 3.729230 2.451098 9 C 3.012115 3.863651 2.750891 3.515432 2.401007 10 H 3.863651 4.804762 3.457717 4.227234 2.807556 11 C 2.750891 3.457717 3.146038 4.027735 3.090596 12 H 3.515432 4.227234 4.027735 4.984112 3.844796 13 H 2.401007 2.807556 3.090596 3.844796 3.384234 14 C 2.864054 3.549877 2.168979 2.552874 2.078249 15 H 3.677795 4.367568 2.657266 2.775353 2.352044 16 H 2.526575 2.917324 2.064666 2.217600 2.474441 6 7 8 9 10 6 C 0.000000 7 H 1.071212 0.000000 8 H 1.059828 1.831161 0.000000 9 C 2.864054 3.677795 2.526575 0.000000 10 H 3.549877 4.367568 2.917324 1.073072 0.000000 11 C 2.168979 2.657266 2.064666 1.384844 2.129752 12 H 2.552874 2.775353 2.217600 2.144490 2.468612 13 H 2.078249 2.352044 2.474441 2.120873 3.063824 14 C 3.346691 4.247968 3.298659 1.390605 2.131058 15 H 4.247968 5.213935 4.079660 2.145414 2.461661 16 H 3.298659 4.079660 3.578888 2.134725 3.071857 11 12 13 14 15 11 C 0.000000 12 H 1.070893 0.000000 13 H 1.059958 1.834326 0.000000 14 C 2.417535 3.391709 2.647182 0.000000 15 H 3.388255 4.279096 3.713081 1.071212 0.000000 16 H 2.662734 3.729230 2.451098 1.059828 1.831161 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.418266 -0.174501 -0.475690 2 1 0 2.058834 -0.994842 -0.736835 3 6 0 0.560683 0.352499 -1.426803 4 1 0 0.550021 -0.020684 -2.430513 5 1 0 -0.028351 1.201601 -1.191055 6 6 0 1.420832 0.298772 0.831898 7 1 0 2.082737 -0.118586 1.563465 8 1 0 0.831894 1.137087 1.103220 9 6 0 -1.418266 0.174501 0.475690 10 1 0 -2.058834 0.994842 0.736835 11 6 0 -0.560683 -0.352499 1.426803 12 1 0 -0.550021 0.020684 2.430513 13 1 0 0.028351 -1.201601 1.191055 14 6 0 -1.420832 -0.298772 -0.831898 15 1 0 -2.082737 0.118586 -1.563465 16 1 0 -0.831894 -1.137087 -1.103220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7439342 3.6753201 2.3165274 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6991044041 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.84D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Chair_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002275 -0.000240 -0.003490 Ang= -0.48 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.559919668 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0011 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 0.007837241 0.027178305 -0.000996623 2 1 -0.001362232 -0.002917947 0.000453490 3 6 -0.001221085 -0.001663680 0.007433164 4 1 0.002471828 0.004583226 -0.002549760 5 1 0.020576654 0.021118076 -0.013324767 6 6 -0.012004479 -0.004324706 -0.015422356 7 1 -0.000921054 0.000596235 0.002433913 8 1 0.023125598 0.022147595 -0.003884587 9 6 -0.007837241 -0.027178305 0.000996623 10 1 0.001362232 0.002917947 -0.000453490 11 6 0.001221085 0.001663680 -0.007433164 12 1 -0.002471828 -0.004583226 0.002549760 13 1 -0.020576654 -0.021118076 0.013324767 14 6 0.012004479 0.004324706 0.015422356 15 1 0.000921054 -0.000596235 -0.002433913 16 1 -0.023125598 -0.022147595 0.003884587 ------------------------------------------------------------------- Cartesian Forces: Max 0.027178305 RMS 0.011902184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020005684 RMS 0.005065133 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06156 0.00197 0.00741 0.01108 0.01358 Eigenvalues --- 0.01569 0.01664 0.01681 0.01783 0.02054 Eigenvalues --- 0.02485 0.02533 0.02996 0.03109 0.03910 Eigenvalues --- 0.04367 0.05254 0.05891 0.06622 0.07652 Eigenvalues --- 0.08587 0.08777 0.09992 0.10909 0.14216 Eigenvalues --- 0.14430 0.15842 0.18888 0.28255 0.32015 Eigenvalues --- 0.33345 0.35180 0.37528 0.39424 0.40496 Eigenvalues --- 0.40753 0.40854 0.40885 0.40959 0.42114 Eigenvalues --- 0.44855 0.51544 Eigenvectors required to have negative eigenvalues: A30 A34 A9 A10 A27 1 0.22442 -0.22416 0.22199 -0.22072 0.19649 A23 A16 A17 A18 D49 1 -0.19602 -0.19588 0.19417 0.18690 -0.16434 RFO step: Lambda0=1.315793327D-05 Lambda=-3.98043115D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.02849904 RMS(Int)= 0.00075437 Iteration 2 RMS(Cart)= 0.00069481 RMS(Int)= 0.00032723 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00032723 ClnCor: largest displacement from symmetrization is 3.53D-02 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02781 0.00131 0.00000 0.00190 0.00190 2.02972 R2 2.61698 -0.00804 0.00000 -0.00695 -0.00689 2.61008 R3 2.62786 -0.00844 0.00000 -0.00593 -0.00582 2.62205 R4 2.02369 0.00077 0.00000 0.00089 0.00089 2.02459 R5 2.00303 -0.00484 0.00000 -0.00319 -0.00318 1.99986 R6 3.90165 0.02001 0.00000 0.11433 0.09047 3.99213 R7 3.92732 0.01923 0.00000 0.11100 0.10140 4.02872 R8 2.02430 0.00086 0.00000 0.00094 0.00094 2.02524 R9 2.00279 -0.00215 0.00000 -0.00349 -0.00367 1.99911 R10 3.92732 0.01872 0.00000 0.10853 0.10140 4.02872 R11 3.90165 0.01368 0.00000 0.08209 0.09047 3.99213 R12 4.19066 0.00736 0.00000 0.05011 0.08413 4.27478 R13 2.02781 0.00131 0.00000 0.00185 0.00190 2.02972 R14 2.61698 -0.00841 0.00000 -0.00244 -0.00689 2.61008 R15 2.62786 -0.00918 0.00000 -0.01113 -0.00582 2.62205 R16 2.02369 -0.00160 0.00000 -0.00023 0.00089 2.02459 R17 2.00303 -0.00422 0.00000 -0.00260 -0.00318 1.99986 R18 2.02430 0.00086 0.00000 0.00084 0.00094 2.02524 R19 2.00279 -0.00196 0.00000 -0.00265 -0.00367 1.99911 A1 2.08685 -0.00151 0.00000 -0.00298 -0.00316 2.08369 A2 2.08049 -0.00170 0.00000 -0.00436 -0.00452 2.07598 A3 2.11464 0.00305 0.00000 0.00610 0.00613 2.12077 A4 2.11445 0.00264 0.00000 0.00452 0.00418 2.11863 A5 2.09004 -0.00126 0.00000 0.00030 0.00028 2.09032 A6 1.60629 -0.00300 0.00000 -0.02213 -0.01924 1.58705 A7 2.07383 -0.00189 0.00000 -0.00996 -0.01095 2.06288 A8 1.45933 0.00263 0.00000 0.00621 0.00223 1.46156 A9 1.73987 0.00566 0.00000 0.06566 0.06685 1.80672 A10 1.40246 -0.00494 0.00000 -0.06541 -0.06630 1.33616 A11 2.10680 0.00171 0.00000 0.00353 0.00324 2.11004 A12 2.10470 0.00077 0.00000 0.00405 0.00313 2.10784 A13 1.48626 0.00415 0.00000 0.01287 0.01408 1.50034 A14 2.06770 -0.00284 0.00000 -0.01181 -0.01174 2.05596 A15 1.58551 -0.00341 0.00000 -0.02869 -0.02910 1.55641 A16 1.72590 0.00333 0.00000 0.06102 0.06023 1.78612 A17 1.41441 -0.00415 0.00000 -0.06257 -0.06147 1.35295 A18 1.67227 -0.00382 0.00000 -0.05728 -0.05915 1.61312 A19 2.08685 -0.00103 0.00000 -0.00312 -0.00316 2.08369 A20 2.08049 -0.00125 0.00000 -0.00217 -0.00452 2.07598 A21 2.11464 0.00211 0.00000 0.00399 0.00613 2.12077 A22 1.60629 -0.00192 0.00000 -0.01781 -0.01924 1.58705 A23 1.73987 0.00686 0.00000 0.07579 0.06685 1.80672 A24 2.11445 0.00164 0.00000 -0.00067 0.00418 2.11863 A25 2.09004 -0.00147 0.00000 -0.00117 0.00028 2.09032 A26 2.07383 -0.00042 0.00000 -0.00298 -0.01095 2.06288 A27 1.40246 -0.00612 0.00000 -0.07472 -0.06630 1.33616 A28 1.48626 0.00404 0.00000 0.00987 0.01408 1.50034 A29 1.58551 -0.00376 0.00000 -0.02528 -0.02910 1.55641 A30 1.72590 0.00504 0.00000 0.06673 0.06023 1.78612 A31 2.10680 0.00196 0.00000 0.00527 0.00324 2.11004 A32 2.10470 -0.00010 0.00000 -0.00051 0.00313 2.10784 A33 2.06770 -0.00234 0.00000 -0.00956 -0.01174 2.05596 A34 1.41441 -0.00581 0.00000 -0.06731 -0.06147 1.35295 D1 -0.03932 -0.00212 0.00000 -0.02196 -0.02207 -0.06139 D2 -3.07381 0.00365 0.00000 0.03509 0.03509 -3.03872 D3 1.42267 -0.00094 0.00000 -0.02821 -0.03134 1.39133 D4 -3.12770 0.00157 0.00000 0.00550 0.00524 -3.12247 D5 0.12099 0.00734 0.00000 0.06254 0.06240 0.18338 D6 -1.66572 0.00275 0.00000 -0.00075 -0.00403 -1.66975 D7 0.04587 0.00291 0.00000 0.02326 0.02346 0.06933 D8 3.09027 -0.00170 0.00000 -0.02894 -0.02906 3.06121 D9 -1.49175 0.00459 0.00000 0.04945 0.04935 -1.44239 D10 3.13445 -0.00077 0.00000 -0.00406 -0.00369 3.13076 D11 -0.10434 -0.00537 0.00000 -0.05626 -0.05621 -0.16055 D12 1.59683 0.00092 0.00000 0.02213 0.02221 1.61903 D13 -1.69336 0.00130 0.00000 -0.00844 -0.00955 -1.70291 D14 1.55284 0.00666 0.00000 0.04640 0.04489 1.59773 D15 0.01693 0.00084 0.00000 0.00501 0.00836 0.02529 D16 2.07259 -0.00299 0.00000 -0.00596 -0.01205 2.06055 D17 -2.09663 -0.00007 0.00000 0.00084 -0.00573 -2.10236 D18 -0.03314 -0.00184 0.00000 -0.01076 -0.01764 -0.05078 D19 2.06574 -0.00143 0.00000 -0.01040 -0.01055 2.05519 D20 -2.10990 0.00074 0.00000 -0.00317 -0.00531 -2.11522 D21 -0.03291 -0.00182 0.00000 -0.01072 -0.01736 -0.05027 D22 1.54709 0.00567 0.00000 0.04445 0.04500 1.59209 D23 1.97747 0.00374 0.00000 0.03347 0.03290 2.01037 D24 -1.68956 0.00141 0.00000 -0.00579 -0.00514 -1.69470 D25 -1.25917 -0.00052 0.00000 -0.01676 -0.01724 -1.27641 D26 -0.01686 -0.00127 0.00000 -0.00726 -0.00822 -0.02508 D27 0.41353 -0.00320 0.00000 -0.01823 -0.02032 0.39320 D28 -2.06574 0.00138 0.00000 0.00964 0.01055 -2.05519 D29 2.10990 -0.00050 0.00000 0.00394 0.00531 2.11522 D30 0.03291 0.00268 0.00000 0.01501 0.01736 0.05027 D31 -2.07259 0.00370 0.00000 0.00966 0.01205 -2.06055 D32 0.03314 0.00275 0.00000 0.01535 0.01764 0.05078 D33 -1.42267 0.00312 0.00000 0.03881 0.03134 -1.39133 D34 0.03932 -0.00060 0.00000 0.01444 0.02207 0.06139 D35 3.07381 -0.00348 0.00000 -0.03859 -0.03509 3.03872 D36 1.66572 -0.00077 0.00000 0.01009 0.00403 1.66975 D37 3.12770 -0.00449 0.00000 -0.01427 -0.00524 3.12247 D38 -0.12099 -0.00737 0.00000 -0.06731 -0.06240 -0.18338 D39 1.49175 -0.00553 0.00000 -0.05163 -0.04935 1.44239 D40 -0.04587 -0.00334 0.00000 -0.02745 -0.02346 -0.06933 D41 -3.09027 0.00269 0.00000 0.03167 0.02906 -3.06121 D42 -1.59683 -0.00166 0.00000 -0.02299 -0.02221 -1.61903 D43 -3.13445 0.00053 0.00000 0.00119 0.00369 -3.13076 D44 0.10434 0.00656 0.00000 0.06031 0.05621 0.16055 D45 -0.01693 -0.00131 0.00000 -0.00739 -0.00836 -0.02529 D46 1.69336 0.00018 0.00000 0.01687 0.00955 1.70291 D47 -1.55284 -0.00250 0.00000 -0.03479 -0.04489 -1.59773 D48 0.01686 0.00081 0.00000 0.00496 0.00822 0.02508 D49 -1.54709 -0.00689 0.00000 -0.04591 -0.04500 -1.59209 D50 1.68956 -0.00122 0.00000 0.01111 0.00514 1.69470 Item Value Threshold Converged? Maximum Force 0.020006 0.000450 NO RMS Force 0.005065 0.000300 NO Maximum Displacement 0.094609 0.001800 NO RMS Displacement 0.027859 0.001200 NO Predicted change in Energy=-1.491875D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.398227 -0.156624 -0.477547 2 1 0 2.021774 -0.993862 -0.730269 3 6 0 0.551904 0.370976 -1.433099 4 1 0 0.543703 -0.000992 -2.437787 5 1 0 0.004578 1.251666 -1.221509 6 6 0 1.395184 0.307930 0.829897 7 1 0 2.049228 -0.115364 1.565840 8 1 0 0.848718 1.174001 1.095255 9 6 0 -1.398227 0.156624 0.477547 10 1 0 -2.021774 0.993862 0.730269 11 6 0 -0.551904 -0.370976 1.433099 12 1 0 -0.543703 0.000992 2.437787 13 1 0 -0.004578 -1.251666 1.221509 14 6 0 -1.395184 -0.307930 -0.829897 15 1 0 -2.049228 0.115364 -1.565840 16 1 0 -0.848718 -1.174001 -1.095255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074079 0.000000 3 C 1.381197 2.125387 0.000000 4 H 2.144055 2.467003 1.071366 0.000000 5 H 2.116370 3.058234 1.058278 1.827331 0.000000 6 C 1.387527 2.126358 2.415833 3.390901 2.651922 7 H 2.144979 2.458583 3.387055 4.278868 3.717349 8 H 2.132189 3.067284 2.669367 3.735776 2.466982 9 C 2.971614 3.805109 2.738527 3.506438 2.460441 10 H 3.805109 4.736508 3.419353 4.196187 2.825244 11 C 2.738527 3.419353 3.159744 4.039926 3.160630 12 H 3.506438 4.196187 4.039926 4.995365 3.905796 13 H 2.460441 2.825244 3.160630 3.905796 3.497870 14 C 2.819608 3.486550 2.148469 2.537479 2.131908 15 H 3.625370 4.301351 2.617030 2.738087 2.372312 16 H 2.542711 2.899205 2.112542 2.262117 2.574473 6 7 8 9 10 6 C 0.000000 7 H 1.071711 0.000000 8 H 1.057884 1.823496 0.000000 9 C 2.819608 3.625370 2.542711 0.000000 10 H 3.486550 4.301351 2.899205 1.074079 0.000000 11 C 2.148469 2.617030 2.112542 1.381197 2.125387 12 H 2.537479 2.738087 2.262117 2.144055 2.467003 13 H 2.131908 2.372312 2.574473 2.116370 3.058234 14 C 3.304596 4.200073 3.307177 1.387527 2.126358 15 H 4.200073 5.163139 4.074338 2.144979 2.458583 16 H 3.307177 4.074338 3.632180 2.132189 3.067284 11 12 13 14 15 11 C 0.000000 12 H 1.071366 0.000000 13 H 1.058278 1.827331 0.000000 14 C 2.415833 3.390901 2.651922 0.000000 15 H 3.387055 4.278868 3.717349 1.071711 0.000000 16 H 2.669367 3.735776 2.466982 1.057884 1.823496 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.398227 -0.156624 -0.477547 2 1 0 2.021774 -0.993862 -0.730269 3 6 0 0.551904 0.370976 -1.433099 4 1 0 0.543703 -0.000992 -2.437787 5 1 0 0.004578 1.251666 -1.221509 6 6 0 1.395184 0.307930 0.829897 7 1 0 2.049228 -0.115364 1.565840 8 1 0 0.848718 1.174001 1.095255 9 6 0 -1.398227 0.156624 0.477547 10 1 0 -2.021774 0.993862 0.730269 11 6 0 -0.551904 -0.370976 1.433099 12 1 0 -0.543703 0.000992 2.437787 13 1 0 -0.004578 -1.251666 1.221509 14 6 0 -1.395184 -0.307930 -0.829897 15 1 0 -2.049228 0.115364 -1.565840 16 1 0 -0.848718 -1.174001 -1.095255 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7044552 3.7569183 2.3492333 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3104840369 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.81D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Chair_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002247 -0.000145 -0.003499 Ang= -0.48 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.574712795 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0010 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 0.011587370 0.021487496 -0.000907125 2 1 -0.001797602 -0.002557697 0.000539133 3 6 -0.006186001 -0.001628802 0.006557594 4 1 0.002784428 0.003748187 -0.002019140 5 1 0.017176473 0.020196402 -0.011224760 6 6 -0.013691897 -0.005249444 -0.010687636 7 1 -0.000103792 0.000756572 0.001418446 8 1 0.020171318 0.021584428 -0.003351475 9 6 -0.011587370 -0.021487496 0.000907125 10 1 0.001797602 0.002557697 -0.000539133 11 6 0.006186001 0.001628802 -0.006557594 12 1 -0.002784428 -0.003748187 0.002019140 13 1 -0.017176473 -0.020196402 0.011224760 14 6 0.013691897 0.005249444 0.010687636 15 1 0.000103792 -0.000756572 -0.001418446 16 1 -0.020171318 -0.021584428 0.003351475 ------------------------------------------------------------------- Cartesian Forces: Max 0.021584428 RMS 0.010726594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017008033 RMS 0.004256139 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06142 0.00450 0.00744 0.01132 0.01354 Eigenvalues --- 0.01565 0.01665 0.01679 0.01776 0.02049 Eigenvalues --- 0.02484 0.02532 0.03038 0.03125 0.03903 Eigenvalues --- 0.04358 0.05207 0.05834 0.06559 0.07570 Eigenvalues --- 0.08534 0.08716 0.09882 0.10814 0.14181 Eigenvalues --- 0.14400 0.15787 0.18807 0.28229 0.31722 Eigenvalues --- 0.33119 0.35152 0.37456 0.39408 0.40497 Eigenvalues --- 0.40752 0.40857 0.40894 0.41077 0.42094 Eigenvalues --- 0.44848 0.51562 Eigenvectors required to have negative eigenvalues: A30 A34 A9 A10 A23 1 0.22194 -0.22191 0.22023 -0.21806 -0.19500 A27 A16 A17 A18 D49 1 0.19461 -0.19451 0.19318 0.18459 -0.16729 RFO step: Lambda0=1.267814131D-05 Lambda=-3.44870581D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.422 Iteration 1 RMS(Cart)= 0.02828168 RMS(Int)= 0.00078863 Iteration 2 RMS(Cart)= 0.00071533 RMS(Int)= 0.00033006 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00033006 ClnCor: largest displacement from symmetrization is 3.29D-02 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02972 0.00082 0.00000 0.00123 0.00123 2.03094 R2 2.61008 -0.00391 0.00000 -0.00306 -0.00301 2.60708 R3 2.62205 -0.00633 0.00000 -0.00349 -0.00339 2.61866 R4 2.02459 0.00057 0.00000 0.00101 0.00101 2.02560 R5 1.99986 -0.00212 0.00000 0.00020 0.00020 2.00005 R6 3.99213 0.01701 0.00000 0.11202 0.08931 4.08143 R7 4.02872 0.01602 0.00000 0.10603 0.09753 4.12626 R8 2.02524 0.00061 0.00000 0.00090 0.00090 2.02614 R9 1.99911 -0.00034 0.00000 0.00001 -0.00016 1.99895 R10 4.02872 0.01565 0.00000 0.10394 0.09753 4.12626 R11 3.99213 0.01162 0.00000 0.08119 0.08931 4.08143 R12 4.27478 0.00600 0.00000 0.05094 0.08268 4.35746 R13 2.02972 0.00082 0.00000 0.00118 0.00123 2.03094 R14 2.61008 -0.00422 0.00000 0.00103 -0.00301 2.60708 R15 2.62205 -0.00696 0.00000 -0.00831 -0.00339 2.61866 R16 2.02459 -0.00117 0.00000 0.00013 0.00101 2.02560 R17 1.99986 -0.00151 0.00000 0.00092 0.00020 2.00005 R18 2.02524 0.00061 0.00000 0.00079 0.00090 2.02614 R19 1.99911 -0.00012 0.00000 0.00083 -0.00016 1.99895 A1 2.08369 -0.00101 0.00000 -0.00211 -0.00228 2.08141 A2 2.07598 -0.00109 0.00000 -0.00258 -0.00274 2.07323 A3 2.12077 0.00186 0.00000 0.00253 0.00246 2.12323 A4 2.11863 0.00138 0.00000 0.00088 0.00048 2.11912 A5 2.09032 -0.00048 0.00000 0.00061 0.00033 2.09065 A6 1.58705 -0.00241 0.00000 -0.01876 -0.01601 1.57104 A7 2.06288 -0.00170 0.00000 -0.01022 -0.01121 2.05167 A8 1.46156 0.00197 0.00000 0.00567 0.00176 1.46332 A9 1.80672 0.00571 0.00000 0.06831 0.06945 1.87617 A10 1.33616 -0.00524 0.00000 -0.06808 -0.06876 1.26740 A11 2.11004 0.00111 0.00000 0.00152 0.00115 2.11119 A12 2.10784 0.00038 0.00000 0.00181 0.00077 2.10861 A13 1.50034 0.00292 0.00000 0.01041 0.01135 1.51169 A14 2.05596 -0.00206 0.00000 -0.01065 -0.01069 2.04527 A15 1.55641 -0.00273 0.00000 -0.02409 -0.02453 1.53188 A16 1.78612 0.00382 0.00000 0.06432 0.06379 1.84992 A17 1.35295 -0.00445 0.00000 -0.06634 -0.06531 1.28763 A18 1.61312 -0.00395 0.00000 -0.06096 -0.06266 1.55047 A19 2.08369 -0.00060 0.00000 -0.00220 -0.00228 2.08141 A20 2.07598 -0.00072 0.00000 -0.00050 -0.00274 2.07323 A21 2.12077 0.00108 0.00000 0.00045 0.00246 2.12323 A22 1.58705 -0.00149 0.00000 -0.01458 -0.01601 1.57104 A23 1.80672 0.00663 0.00000 0.07786 0.06945 1.87617 A24 2.11863 0.00029 0.00000 -0.00408 0.00048 2.11912 A25 2.09032 -0.00077 0.00000 -0.00098 0.00033 2.09065 A26 2.06288 0.00001 0.00000 -0.00329 -0.01121 2.05167 A27 1.33616 -0.00610 0.00000 -0.07647 -0.06876 1.26740 A28 1.50034 0.00281 0.00000 0.00750 0.01135 1.51169 A29 1.55641 -0.00296 0.00000 -0.02048 -0.02453 1.53188 A30 1.78612 0.00545 0.00000 0.07061 0.06379 1.84992 A31 2.11004 0.00126 0.00000 0.00292 0.00115 2.11119 A32 2.10784 -0.00038 0.00000 -0.00283 0.00077 2.10861 A33 2.05596 -0.00163 0.00000 -0.00839 -0.01069 2.04527 A34 1.35295 -0.00598 0.00000 -0.07124 -0.06531 1.28763 D1 -0.06139 -0.00237 0.00000 -0.02762 -0.02771 -0.08909 D2 -3.03872 0.00351 0.00000 0.03601 0.03605 -3.00267 D3 1.39133 -0.00161 0.00000 -0.03251 -0.03550 1.35582 D4 -3.12247 0.00104 0.00000 0.00399 0.00376 -3.11870 D5 0.18338 0.00691 0.00000 0.06763 0.06752 0.25090 D6 -1.66975 0.00179 0.00000 -0.00090 -0.00403 -1.67379 D7 0.06933 0.00267 0.00000 0.02734 0.02754 0.09687 D8 3.06121 -0.00199 0.00000 -0.03181 -0.03182 3.02939 D9 -1.44239 0.00422 0.00000 0.04940 0.04951 -1.39289 D10 3.13076 -0.00071 0.00000 -0.00412 -0.00377 3.12699 D11 -0.16055 -0.00537 0.00000 -0.06327 -0.06313 -0.22368 D12 1.61903 0.00083 0.00000 0.01794 0.01820 1.63723 D13 -1.70291 0.00017 0.00000 -0.01590 -0.01694 -1.71984 D14 1.59773 0.00557 0.00000 0.04472 0.04335 1.64108 D15 0.02529 0.00064 0.00000 0.00397 0.00739 0.03267 D16 2.06055 -0.00176 0.00000 -0.00292 -0.00889 2.05166 D17 -2.10236 -0.00017 0.00000 -0.00008 -0.00654 -2.10889 D18 -0.05078 -0.00149 0.00000 -0.00926 -0.01629 -0.06707 D19 2.05519 -0.00101 0.00000 -0.00719 -0.00744 2.04775 D20 -2.11522 0.00036 0.00000 -0.00284 -0.00483 -2.12005 D21 -0.05027 -0.00148 0.00000 -0.00923 -0.01595 -0.06622 D22 1.59209 0.00489 0.00000 0.04555 0.04603 1.63812 D23 2.01037 0.00334 0.00000 0.03634 0.03594 2.04631 D24 -1.69470 0.00062 0.00000 -0.01084 -0.01021 -1.70491 D25 -1.27641 -0.00093 0.00000 -0.02005 -0.02031 -1.29672 D26 -0.02508 -0.00100 0.00000 -0.00627 -0.00716 -0.03224 D27 0.39320 -0.00255 0.00000 -0.01548 -0.01725 0.37595 D28 -2.05519 0.00102 0.00000 0.00664 0.00744 -2.04775 D29 2.11522 -0.00017 0.00000 0.00354 0.00483 2.12005 D30 0.05027 0.00222 0.00000 0.01376 0.01595 0.06622 D31 -2.06055 0.00245 0.00000 0.00677 0.00889 -2.05166 D32 0.05078 0.00230 0.00000 0.01423 0.01629 0.06707 D33 -1.39133 0.00336 0.00000 0.04242 0.03550 -1.35582 D34 0.06139 0.00005 0.00000 0.02078 0.02771 0.08909 D35 3.03872 -0.00333 0.00000 -0.03947 -0.03605 3.00267 D36 1.66975 -0.00021 0.00000 0.00950 0.00403 1.67379 D37 3.12247 -0.00352 0.00000 -0.01214 -0.00376 3.11870 D38 -0.18338 -0.00691 0.00000 -0.07239 -0.06752 -0.25090 D39 1.44239 -0.00507 0.00000 -0.05170 -0.04951 1.39289 D40 -0.06933 -0.00317 0.00000 -0.03195 -0.02754 -0.09687 D41 -3.06121 0.00293 0.00000 0.03486 0.03182 -3.02939 D42 -1.61903 -0.00152 0.00000 -0.01885 -0.01820 -1.63723 D43 -3.13076 0.00038 0.00000 0.00090 0.00377 -3.12699 D44 0.16055 0.00648 0.00000 0.06772 0.06313 0.22368 D45 -0.02529 -0.00106 0.00000 -0.00652 -0.00739 -0.03267 D46 1.70291 0.00099 0.00000 0.02373 0.01694 1.71984 D47 -1.59773 -0.00226 0.00000 -0.03470 -0.04335 -1.64108 D48 0.02508 0.00061 0.00000 0.00389 0.00716 0.03224 D49 -1.59209 -0.00595 0.00000 -0.04714 -0.04603 -1.63812 D50 1.69470 -0.00028 0.00000 0.01673 0.01021 1.70491 Item Value Threshold Converged? Maximum Force 0.017008 0.000450 NO RMS Force 0.004256 0.000300 NO Maximum Displacement 0.093332 0.001800 NO RMS Displacement 0.027573 0.001200 NO Predicted change in Energy=-1.328226D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.379081 -0.139974 -0.477763 2 1 0 1.983646 -0.994048 -0.722917 3 6 0 0.539257 0.389016 -1.435979 4 1 0 0.535566 0.018427 -2.441774 5 1 0 0.036082 1.301055 -1.248436 6 6 0 1.369039 0.317157 0.830360 7 1 0 2.017233 -0.111055 1.569319 8 1 0 0.867605 1.212293 1.087718 9 6 0 -1.379081 0.139974 0.477763 10 1 0 -1.983646 0.994048 0.722917 11 6 0 -0.539257 -0.389016 1.435979 12 1 0 -0.535566 -0.018427 2.441774 13 1 0 -0.036082 -1.301055 1.248436 14 6 0 -1.369039 -0.317157 -0.830360 15 1 0 -2.017233 0.111055 -1.569319 16 1 0 -0.867605 -1.212293 -1.087718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074728 0.000000 3 C 1.379605 2.123106 0.000000 4 H 2.143350 2.465058 1.071903 0.000000 5 H 2.115218 3.055597 1.058382 1.821723 0.000000 6 C 1.385734 2.123598 2.414538 3.389806 2.658237 7 H 2.144440 2.456654 3.386192 4.277964 3.722735 8 H 2.130954 3.064618 2.674816 3.740706 2.481314 9 C 2.932381 3.746408 2.721112 3.493472 2.516060 10 H 3.746408 4.667158 3.375194 4.160954 2.838976 11 C 2.721112 3.375194 3.164912 4.044530 3.223885 12 H 3.493472 4.160954 4.044530 4.999773 3.960488 13 H 2.516060 2.838976 3.223885 3.960488 3.607014 14 C 2.776307 3.422020 2.122981 2.517299 2.183521 15 H 3.576235 4.236116 2.575011 2.699359 2.394821 16 H 2.563105 2.882766 2.159800 2.305869 2.675705 6 7 8 9 10 6 C 0.000000 7 H 1.072185 0.000000 8 H 1.057798 1.817921 0.000000 9 C 2.776307 3.576235 2.563105 0.000000 10 H 3.422020 4.236116 2.882766 1.074728 0.000000 11 C 2.122981 2.575011 2.159800 1.379605 2.123106 12 H 2.517299 2.699359 2.305869 2.143350 2.465058 13 H 2.183521 2.394821 2.675705 2.115218 3.055597 14 C 3.264571 4.155452 3.319761 1.385734 2.123598 15 H 4.155452 5.116375 4.073678 2.144440 2.456654 16 H 3.319761 4.073678 3.690811 2.130954 3.064618 11 12 13 14 15 11 C 0.000000 12 H 1.071903 0.000000 13 H 1.058382 1.821723 0.000000 14 C 2.414538 3.389806 2.658237 0.000000 15 H 3.386192 4.277964 3.722735 1.072185 0.000000 16 H 2.674816 3.740706 2.481314 1.057798 1.817921 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.379081 -0.139974 -0.477763 2 1 0 1.983646 -0.994048 -0.722917 3 6 0 0.539257 0.389016 -1.435979 4 1 0 0.535566 0.018427 -2.441774 5 1 0 0.036082 1.301055 -1.248436 6 6 0 1.369039 0.317157 0.830360 7 1 0 2.017233 -0.111055 1.569319 8 1 0 0.867605 1.212293 1.087718 9 6 0 -1.379081 0.139974 0.477763 10 1 0 -1.983646 0.994048 0.722917 11 6 0 -0.539257 -0.389016 1.435979 12 1 0 -0.535566 -0.018427 2.441774 13 1 0 -0.036082 -1.301055 1.248436 14 6 0 -1.369039 -0.317157 -0.830360 15 1 0 -2.017233 0.111055 -1.569319 16 1 0 -0.867605 -1.212293 -1.087718 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6710885 3.8422513 2.3847667 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9455910949 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.89D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Chair_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002233 -0.000050 -0.003552 Ang= -0.48 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.587817790 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0010 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 0.013944785 0.017233010 -0.001041162 2 1 -0.002073639 -0.002246287 0.000585740 3 6 -0.009149069 -0.001721944 0.005994209 4 1 0.002938755 0.003035600 -0.001606824 5 1 0.014273938 0.018125969 -0.009297117 6 6 -0.014561386 -0.005771706 -0.007011536 7 1 0.000628997 0.000897422 0.000640666 8 1 0.017496123 0.019741937 -0.002939443 9 6 -0.013944785 -0.017233010 0.001041162 10 1 0.002073639 0.002246287 -0.000585740 11 6 0.009149069 0.001721944 -0.005994209 12 1 -0.002938755 -0.003035600 0.001606824 13 1 -0.014273938 -0.018125969 0.009297117 14 6 0.014561386 0.005771706 0.007011536 15 1 -0.000628997 -0.000897422 -0.000640666 16 1 -0.017496123 -0.019741937 0.002939443 ------------------------------------------------------------------- Cartesian Forces: Max 0.019741937 RMS 0.009713803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014239326 RMS 0.003590864 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06123 0.00658 0.00795 0.01199 0.01347 Eigenvalues --- 0.01559 0.01665 0.01680 0.01768 0.02043 Eigenvalues --- 0.02482 0.02530 0.03057 0.03212 0.03892 Eigenvalues --- 0.04340 0.05137 0.05749 0.06505 0.07479 Eigenvalues --- 0.08453 0.08628 0.09718 0.10680 0.14125 Eigenvalues --- 0.14352 0.15708 0.18684 0.28189 0.31289 Eigenvalues --- 0.32789 0.35111 0.37354 0.39386 0.40496 Eigenvalues --- 0.40751 0.40857 0.40895 0.41204 0.42069 Eigenvalues --- 0.44838 0.51581 Eigenvectors required to have negative eigenvalues: A34 A30 A9 A10 A23 1 0.21956 -0.21947 -0.21827 0.21544 0.19395 A16 A27 A17 A18 D49 1 0.19324 -0.19294 -0.19218 -0.18236 0.17011 RFO step: Lambda0=9.665096122D-06 Lambda=-2.84974109D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.02750397 RMS(Int)= 0.00083203 Iteration 2 RMS(Cart)= 0.00071994 RMS(Int)= 0.00035604 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00035604 ClnCor: largest displacement from symmetrization is 3.11D-02 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03094 0.00049 0.00000 0.00069 0.00069 2.03163 R2 2.60708 -0.00130 0.00000 -0.00013 -0.00008 2.60700 R3 2.61866 -0.00476 0.00000 -0.00169 -0.00160 2.61706 R4 2.02560 0.00045 0.00000 0.00121 0.00121 2.02681 R5 2.00005 -0.00028 0.00000 0.00308 0.00305 2.00310 R6 4.08143 0.01424 0.00000 0.11235 0.09046 4.17189 R7 4.12626 0.01307 0.00000 0.10239 0.09480 4.22106 R8 2.02614 0.00046 0.00000 0.00099 0.00099 2.02713 R9 1.99895 0.00085 0.00000 0.00306 0.00292 2.00187 R10 4.12626 0.01278 0.00000 0.10053 0.09480 4.22106 R11 4.08143 0.00970 0.00000 0.08265 0.09046 4.17189 R12 4.35746 0.00489 0.00000 0.05618 0.08629 4.44375 R13 2.03094 0.00049 0.00000 0.00066 0.00069 2.03163 R14 2.60708 -0.00157 0.00000 0.00338 -0.00008 2.60700 R15 2.61866 -0.00530 0.00000 -0.00597 -0.00160 2.61706 R16 2.02560 -0.00085 0.00000 0.00049 0.00121 2.02681 R17 2.00005 0.00027 0.00000 0.00393 0.00305 2.00310 R18 2.02614 0.00046 0.00000 0.00088 0.00099 2.02713 R19 1.99895 0.00105 0.00000 0.00385 0.00292 2.00187 A1 2.08141 -0.00063 0.00000 -0.00149 -0.00168 2.07973 A2 2.07323 -0.00061 0.00000 -0.00123 -0.00144 2.07180 A3 2.12323 0.00094 0.00000 -0.00091 -0.00112 2.12211 A4 2.11912 0.00046 0.00000 -0.00242 -0.00289 2.11622 A5 2.09065 -0.00004 0.00000 -0.00023 -0.00084 2.08981 A6 1.57104 -0.00174 0.00000 -0.01366 -0.01099 1.56005 A7 2.05167 -0.00149 0.00000 -0.01090 -0.01194 2.03974 A8 1.46332 0.00153 0.00000 0.00672 0.00288 1.46620 A9 1.87617 0.00521 0.00000 0.06844 0.06949 1.94566 A10 1.26740 -0.00493 0.00000 -0.06842 -0.06885 1.19854 A11 2.11119 0.00062 0.00000 -0.00052 -0.00098 2.11021 A12 2.10861 0.00008 0.00000 -0.00084 -0.00204 2.10657 A13 1.51169 0.00207 0.00000 0.01005 0.01074 1.52243 A14 2.04527 -0.00146 0.00000 -0.01032 -0.01057 2.03470 A15 1.53188 -0.00199 0.00000 -0.01822 -0.01875 1.51313 A16 1.84992 0.00379 0.00000 0.06583 0.06565 1.91556 A17 1.28763 -0.00426 0.00000 -0.06806 -0.06719 1.22045 A18 1.55047 -0.00372 0.00000 -0.06300 -0.06454 1.48593 A19 2.08141 -0.00029 0.00000 -0.00148 -0.00168 2.07973 A20 2.07323 -0.00032 0.00000 0.00070 -0.00144 2.07180 A21 2.12323 0.00029 0.00000 -0.00301 -0.00112 2.12211 A22 1.57104 -0.00098 0.00000 -0.00953 -0.01099 1.56005 A23 1.87617 0.00593 0.00000 0.07732 0.06949 1.94566 A24 2.11912 -0.00062 0.00000 -0.00682 -0.00289 2.11622 A25 2.09065 -0.00037 0.00000 -0.00202 -0.00084 2.08981 A26 2.05167 0.00028 0.00000 -0.00426 -0.01194 2.03974 A27 1.26740 -0.00556 0.00000 -0.07581 -0.06885 1.19854 A28 1.51169 0.00197 0.00000 0.00717 0.01074 1.52243 A29 1.53188 -0.00213 0.00000 -0.01448 -0.01875 1.51313 A30 1.84992 0.00528 0.00000 0.07289 0.06565 1.91556 A31 2.11119 0.00068 0.00000 0.00043 -0.00098 2.11021 A32 2.10861 -0.00059 0.00000 -0.00549 -0.00204 2.10657 A33 2.04527 -0.00111 0.00000 -0.00816 -0.01057 2.03470 A34 1.28763 -0.00562 0.00000 -0.07331 -0.06719 1.22045 D1 -0.08909 -0.00254 0.00000 -0.03512 -0.03516 -0.12425 D2 -3.00267 0.00317 0.00000 0.03634 0.03637 -2.96630 D3 1.35582 -0.00186 0.00000 -0.03545 -0.03829 1.31753 D4 -3.11870 0.00065 0.00000 0.00311 0.00293 -3.11578 D5 0.25090 0.00636 0.00000 0.07457 0.07446 0.32536 D6 -1.67379 0.00134 0.00000 0.00278 -0.00021 -1.67399 D7 0.09687 0.00253 0.00000 0.03347 0.03365 0.13051 D8 3.02939 -0.00202 0.00000 -0.03437 -0.03429 2.99509 D9 -1.39289 0.00367 0.00000 0.04865 0.04898 -1.34390 D10 3.12699 -0.00066 0.00000 -0.00461 -0.00429 3.12270 D11 -0.22368 -0.00521 0.00000 -0.07244 -0.07223 -0.29591 D12 1.63723 0.00049 0.00000 0.01057 0.01105 1.64828 D13 -1.71984 -0.00070 0.00000 -0.02381 -0.02475 -1.74460 D14 1.64108 0.00455 0.00000 0.04390 0.04263 1.68371 D15 0.03267 0.00047 0.00000 0.00311 0.00661 0.03928 D16 2.05166 -0.00084 0.00000 -0.00003 -0.00584 2.04582 D17 -2.10889 -0.00026 0.00000 -0.00119 -0.00756 -2.11645 D18 -0.06707 -0.00116 0.00000 -0.00792 -0.01514 -0.08221 D19 2.04775 -0.00062 0.00000 -0.00398 -0.00444 2.04330 D20 -2.12005 0.00009 0.00000 -0.00278 -0.00466 -2.12471 D21 -0.06622 -0.00115 0.00000 -0.00796 -0.01478 -0.08100 D22 1.63812 0.00415 0.00000 0.04778 0.04820 1.68633 D23 2.04631 0.00295 0.00000 0.04007 0.03972 2.08603 D24 -1.70491 0.00000 0.00000 -0.01649 -0.01585 -1.72075 D25 -1.29672 -0.00120 0.00000 -0.02419 -0.02434 -1.32105 D26 -0.03224 -0.00078 0.00000 -0.00549 -0.00630 -0.03854 D27 0.37595 -0.00197 0.00000 -0.01319 -0.01479 0.36116 D28 -2.04775 0.00068 0.00000 0.00379 0.00444 -2.04330 D29 2.12005 0.00004 0.00000 0.00344 0.00466 2.12471 D30 0.06622 0.00178 0.00000 0.01276 0.01478 0.08100 D31 -2.05166 0.00148 0.00000 0.00408 0.00584 -2.04582 D32 0.06707 0.00187 0.00000 0.01331 0.01514 0.08221 D33 -1.35582 0.00327 0.00000 0.04475 0.03829 -1.31753 D34 0.08909 0.00060 0.00000 0.02864 0.03516 0.12425 D35 3.00267 -0.00300 0.00000 -0.03960 -0.03637 2.96630 D36 1.67379 -0.00008 0.00000 0.00510 0.00021 1.67399 D37 3.11870 -0.00275 0.00000 -0.01101 -0.00293 3.11578 D38 -0.25090 -0.00635 0.00000 -0.07925 -0.07446 -0.32536 D39 1.39289 -0.00442 0.00000 -0.05125 -0.04898 1.34390 D40 -0.09687 -0.00305 0.00000 -0.03859 -0.03365 -0.13051 D41 -3.02939 0.00288 0.00000 0.03774 0.03429 -2.99509 D42 -1.63723 -0.00109 0.00000 -0.01164 -0.01105 -1.64828 D43 -3.12699 0.00028 0.00000 0.00101 0.00429 -3.12270 D44 0.22368 0.00621 0.00000 0.07735 0.07223 0.29591 D45 -0.03267 -0.00084 0.00000 -0.00586 -0.00661 -0.03928 D46 1.71984 0.00160 0.00000 0.03106 0.02475 1.74460 D47 -1.64108 -0.00197 0.00000 -0.03493 -0.04263 -1.68371 D48 0.03224 0.00044 0.00000 0.00303 0.00630 0.03854 D49 -1.63812 -0.00506 0.00000 -0.04955 -0.04820 -1.68633 D50 1.70491 0.00045 0.00000 0.02300 0.01585 1.72075 Item Value Threshold Converged? Maximum Force 0.014239 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.089706 0.001800 NO RMS Displacement 0.026710 0.001200 NO Predicted change in Energy=-1.161768D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363312 -0.123674 -0.477285 2 1 0 1.947266 -0.994329 -0.715584 3 6 0 0.524579 0.406181 -1.435921 4 1 0 0.527888 0.037743 -2.443190 5 1 0 0.067730 1.348526 -1.272008 6 6 0 1.343646 0.326028 0.832409 7 1 0 1.988616 -0.105650 1.572931 8 1 0 0.890113 1.250833 1.079903 9 6 0 -1.363312 0.123674 0.477285 10 1 0 -1.947266 0.994329 0.715584 11 6 0 -0.524579 -0.406181 1.435921 12 1 0 -0.527888 -0.037743 2.443190 13 1 0 -0.067730 -1.348526 1.272008 14 6 0 -1.343646 -0.326028 -0.832409 15 1 0 -1.988616 0.105650 -1.572931 16 1 0 -0.890113 -1.250833 -1.079903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075095 0.000000 3 C 1.379565 2.122345 0.000000 4 H 2.142142 2.462607 1.072543 0.000000 5 H 2.116008 3.054706 1.059996 1.817020 0.000000 6 C 1.384888 2.122258 2.413009 3.387937 2.664964 7 H 2.143529 2.455354 3.385050 4.275923 3.728017 8 H 2.130262 3.063020 2.678884 3.743658 2.493460 9 C 2.899459 3.692260 2.702647 3.480401 2.570636 10 H 3.692260 4.601127 3.329400 4.125445 2.852400 11 C 2.702647 3.329400 3.163564 4.043792 3.280656 12 H 3.480401 4.125445 4.043792 4.999707 4.009888 13 H 2.570636 2.852400 3.280656 4.009888 3.710048 14 C 2.737641 3.360115 2.095381 2.495914 2.233687 15 H 3.533900 4.175663 2.534806 2.663598 2.421539 16 H 2.590668 2.872149 2.207668 2.351533 2.776875 6 7 8 9 10 6 C 0.000000 7 H 1.072710 0.000000 8 H 1.059343 1.813789 0.000000 9 C 2.737641 3.533900 2.590668 0.000000 10 H 3.360115 4.175663 2.872149 1.075095 0.000000 11 C 2.095381 2.534806 2.207668 1.379565 2.122345 12 H 2.495914 2.663598 2.351533 2.142142 2.462607 13 H 2.233687 2.421539 2.776875 2.116008 3.054706 14 C 3.227744 4.115604 3.336631 1.384888 2.122258 15 H 4.115604 5.075379 4.078732 2.143529 2.455354 16 H 3.336631 4.078732 3.753971 2.130262 3.063020 11 12 13 14 15 11 C 0.000000 12 H 1.072543 0.000000 13 H 1.059996 1.817020 0.000000 14 C 2.413009 3.387937 2.664964 0.000000 15 H 3.385050 4.275923 3.728017 1.072710 0.000000 16 H 2.678884 3.743658 2.493460 1.059343 1.813789 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363312 -0.123674 -0.477285 2 1 0 1.947266 -0.994329 -0.715584 3 6 0 0.524579 0.406181 -1.435921 4 1 0 0.527888 0.037743 -2.443190 5 1 0 0.067730 1.348526 -1.272008 6 6 0 1.343646 0.326028 0.832409 7 1 0 1.988616 -0.105650 1.572931 8 1 0 0.890113 1.250833 1.079903 9 6 0 -1.363312 0.123674 0.477285 10 1 0 -1.947266 0.994329 0.715584 11 6 0 -0.524579 -0.406181 1.435921 12 1 0 -0.527888 -0.037743 2.443190 13 1 0 -0.067730 -1.348526 1.272008 14 6 0 -1.343646 -0.326028 -0.832409 15 1 0 -1.988616 0.105650 -1.572931 16 1 0 -0.890113 -1.250833 -1.079903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6451329 3.9218227 2.4191973 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5254798838 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.04D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Chair_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002234 0.000044 -0.003587 Ang= -0.48 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.599223083 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0011 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 0.014734662 0.013648045 -0.001252883 2 1 -0.002152125 -0.001924300 0.000579232 3 6 -0.010076366 -0.001781979 0.005281123 4 1 0.002884561 0.002381022 -0.001251666 5 1 0.011372499 0.015013643 -0.007386419 6 6 -0.014161324 -0.005727975 -0.004117914 7 1 0.001205333 0.000963501 0.000057427 8 1 0.014641003 0.016650484 -0.002503969 9 6 -0.014734662 -0.013648045 0.001252883 10 1 0.002152125 0.001924300 -0.000579232 11 6 0.010076366 0.001781979 -0.005281123 12 1 -0.002884561 -0.002381022 0.001251666 13 1 -0.011372499 -0.015013643 0.007386419 14 6 0.014161324 0.005727975 0.004117914 15 1 -0.001205333 -0.000963501 -0.000057427 16 1 -0.014641003 -0.016650484 0.002503969 ------------------------------------------------------------------- Cartesian Forces: Max 0.016650484 RMS 0.008469649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011464011 RMS 0.002924773 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06100 0.00697 0.00922 0.01333 0.01343 Eigenvalues --- 0.01552 0.01663 0.01692 0.01758 0.02034 Eigenvalues --- 0.02476 0.02527 0.03051 0.03357 0.03876 Eigenvalues --- 0.04307 0.05043 0.05636 0.06461 0.07382 Eigenvalues --- 0.08335 0.08511 0.09499 0.10503 0.14036 Eigenvalues --- 0.14275 0.15604 0.18510 0.28132 0.30730 Eigenvalues --- 0.32363 0.35061 0.37223 0.39360 0.40494 Eigenvalues --- 0.40750 0.40855 0.40894 0.41307 0.42042 Eigenvalues --- 0.44824 0.51614 Eigenvectors required to have negative eigenvalues: A34 A30 A9 A10 A23 1 0.21725 -0.21719 -0.21625 0.21303 0.19288 A16 A27 A17 A18 D49 1 0.19209 -0.19147 -0.19115 -0.18023 0.17267 RFO step: Lambda0=5.664316721D-06 Lambda=-2.15985514D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.02620002 RMS(Int)= 0.00089327 Iteration 2 RMS(Cart)= 0.00071795 RMS(Int)= 0.00041802 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00041802 ClnCor: largest displacement from symmetrization is 2.93D-02 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03163 0.00026 0.00000 0.00029 0.00029 2.03193 R2 2.60700 0.00029 0.00000 0.00245 0.00250 2.60951 R3 2.61706 -0.00338 0.00000 0.00000 0.00008 2.61714 R4 2.02681 0.00037 0.00000 0.00147 0.00147 2.02828 R5 2.00310 0.00087 0.00000 0.00554 0.00548 2.00858 R6 4.17189 0.01146 0.00000 0.11453 0.09382 4.26571 R7 4.22106 0.01020 0.00000 0.09920 0.09247 4.31352 R8 2.02713 0.00038 0.00000 0.00120 0.00120 2.02833 R9 2.00187 0.00151 0.00000 0.00572 0.00561 2.00748 R10 4.22106 0.00994 0.00000 0.09749 0.09247 4.31352 R11 4.17189 0.00776 0.00000 0.08647 0.09382 4.26571 R12 4.44375 0.00393 0.00000 0.06677 0.09513 4.53889 R13 2.03163 0.00026 0.00000 0.00026 0.00029 2.03193 R14 2.60700 0.00007 0.00000 0.00522 0.00250 2.60951 R15 2.61706 -0.00382 0.00000 -0.00355 0.00008 2.61714 R16 2.02681 -0.00060 0.00000 0.00089 0.00147 2.02828 R17 2.00310 0.00134 0.00000 0.00650 0.00548 2.00858 R18 2.02713 0.00038 0.00000 0.00108 0.00120 2.02833 R19 2.00187 0.00167 0.00000 0.00646 0.00561 2.00748 A1 2.07973 -0.00038 0.00000 -0.00138 -0.00163 2.07810 A2 2.07180 -0.00028 0.00000 -0.00041 -0.00070 2.07109 A3 2.12211 0.00027 0.00000 -0.00428 -0.00470 2.11741 A4 2.11622 -0.00017 0.00000 -0.00587 -0.00645 2.10977 A5 2.08981 0.00013 0.00000 -0.00217 -0.00316 2.08665 A6 1.56005 -0.00104 0.00000 -0.00687 -0.00429 1.55576 A7 2.03974 -0.00123 0.00000 -0.01199 -0.01312 2.02662 A8 1.46620 0.00124 0.00000 0.00931 0.00569 1.47189 A9 1.94566 0.00420 0.00000 0.06603 0.06692 2.01258 A10 1.19854 -0.00409 0.00000 -0.06654 -0.06670 1.13184 A11 2.11021 0.00022 0.00000 -0.00303 -0.00367 2.10654 A12 2.10657 -0.00015 0.00000 -0.00427 -0.00572 2.10085 A13 1.52243 0.00150 0.00000 0.01188 0.01229 1.53473 A14 2.03470 -0.00101 0.00000 -0.01076 -0.01130 2.02340 A15 1.51313 -0.00126 0.00000 -0.01107 -0.01169 1.50144 A16 1.91556 0.00328 0.00000 0.06611 0.06633 1.98189 A17 1.22045 -0.00361 0.00000 -0.06813 -0.06749 1.15296 A18 1.48593 -0.00311 0.00000 -0.06362 -0.06503 1.42089 A19 2.07973 -0.00010 0.00000 -0.00124 -0.00163 2.07810 A20 2.07180 -0.00005 0.00000 0.00129 -0.00070 2.07109 A21 2.12211 -0.00025 0.00000 -0.00634 -0.00470 2.11741 A22 1.56005 -0.00043 0.00000 -0.00281 -0.00429 1.55576 A23 1.94566 0.00478 0.00000 0.07403 0.06692 2.01258 A24 2.11622 -0.00112 0.00000 -0.00937 -0.00645 2.10977 A25 2.08981 -0.00019 0.00000 -0.00419 -0.00316 2.08665 A26 2.03974 0.00041 0.00000 -0.00591 -0.01312 2.02662 A27 1.19854 -0.00454 0.00000 -0.07279 -0.06670 1.13184 A28 1.52243 0.00140 0.00000 0.00899 0.01229 1.53473 A29 1.51313 -0.00130 0.00000 -0.00728 -0.01169 1.50144 A30 1.91556 0.00456 0.00000 0.07379 0.06633 1.98189 A31 2.11021 0.00019 0.00000 -0.00269 -0.00367 2.10654 A32 2.10657 -0.00071 0.00000 -0.00872 -0.00572 2.10085 A33 2.03470 -0.00072 0.00000 -0.00886 -0.01130 2.02340 A34 1.22045 -0.00473 0.00000 -0.07366 -0.06749 1.15296 D1 -0.12425 -0.00256 0.00000 -0.04459 -0.04457 -0.16883 D2 -2.96630 0.00260 0.00000 0.03562 0.03562 -2.93068 D3 1.31753 -0.00172 0.00000 -0.03736 -0.03994 1.27759 D4 -3.11578 0.00040 0.00000 0.00280 0.00268 -3.11310 D5 0.32536 0.00556 0.00000 0.08301 0.08287 0.40823 D6 -1.67399 0.00123 0.00000 0.01003 0.00731 -1.66669 D7 0.13051 0.00237 0.00000 0.04220 0.04235 0.17286 D8 2.99509 -0.00181 0.00000 -0.03674 -0.03658 2.95852 D9 -1.34390 0.00295 0.00000 0.04764 0.04822 -1.29568 D10 3.12270 -0.00059 0.00000 -0.00506 -0.00479 3.11791 D11 -0.29591 -0.00476 0.00000 -0.08401 -0.08372 -0.37962 D12 1.64828 0.00000 0.00000 0.00037 0.00108 1.64936 D13 -1.74460 -0.00122 0.00000 -0.03180 -0.03261 -1.77721 D14 1.68371 0.00355 0.00000 0.04403 0.04285 1.72655 D15 0.03928 0.00034 0.00000 0.00257 0.00604 0.04532 D16 2.04582 -0.00020 0.00000 0.00269 -0.00279 2.04303 D17 -2.11645 -0.00034 0.00000 -0.00305 -0.00919 -2.12564 D18 -0.08221 -0.00085 0.00000 -0.00713 -0.01435 -0.09656 D19 2.04330 -0.00031 0.00000 -0.00099 -0.00171 2.04160 D20 -2.12471 -0.00013 0.00000 -0.00389 -0.00560 -2.13031 D21 -0.08100 -0.00085 0.00000 -0.00731 -0.01407 -0.09507 D22 1.68633 0.00338 0.00000 0.05127 0.05161 1.73794 D23 2.08603 0.00249 0.00000 0.04455 0.04415 2.13018 D24 -1.72075 -0.00044 0.00000 -0.02325 -0.02259 -1.74335 D25 -1.32105 -0.00133 0.00000 -0.02998 -0.03005 -1.35111 D26 -0.03854 -0.00058 0.00000 -0.00502 -0.00575 -0.04428 D27 0.36116 -0.00146 0.00000 -0.01174 -0.01320 0.34796 D28 -2.04330 0.00038 0.00000 0.00130 0.00171 -2.04160 D29 2.12471 0.00019 0.00000 0.00449 0.00560 2.13031 D30 0.08100 0.00135 0.00000 0.01227 0.01407 0.09507 D31 -2.04582 0.00073 0.00000 0.00149 0.00279 -2.04303 D32 0.08221 0.00143 0.00000 0.01281 0.01435 0.09656 D33 -1.31753 0.00285 0.00000 0.04588 0.03994 -1.27759 D34 0.12425 0.00096 0.00000 0.03842 0.04457 0.16883 D35 2.96630 -0.00247 0.00000 -0.03855 -0.03562 2.93068 D36 1.67399 -0.00024 0.00000 -0.00307 -0.00731 1.66669 D37 3.11578 -0.00212 0.00000 -0.01053 -0.00268 3.11310 D38 -0.32536 -0.00555 0.00000 -0.08751 -0.08287 -0.40823 D39 1.34390 -0.00356 0.00000 -0.05061 -0.04822 1.29568 D40 -0.13051 -0.00286 0.00000 -0.04782 -0.04235 -0.17286 D41 -2.99509 0.00255 0.00000 0.04022 0.03658 -2.95852 D42 -1.64828 -0.00049 0.00000 -0.00167 -0.00108 -1.64936 D43 -3.12270 0.00021 0.00000 0.00113 0.00479 -3.11791 D44 0.29591 0.00562 0.00000 0.08916 0.08372 0.37962 D45 -0.03928 -0.00064 0.00000 -0.00545 -0.00604 -0.04532 D46 1.74460 0.00191 0.00000 0.03835 0.03261 1.77721 D47 -1.68371 -0.00162 0.00000 -0.03592 -0.04285 -1.72655 D48 0.03854 0.00032 0.00000 0.00256 0.00575 0.04428 D49 -1.68633 -0.00410 0.00000 -0.05314 -0.05161 -1.73794 D50 1.72075 0.00094 0.00000 0.03028 0.02259 1.74335 Item Value Threshold Converged? Maximum Force 0.011464 0.000450 NO RMS Force 0.002925 0.000300 NO Maximum Displacement 0.083927 0.001800 NO RMS Displacement 0.025344 0.001200 NO Predicted change in Energy=-9.614789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.353472 -0.106855 -0.477059 2 1 0 1.915436 -0.993709 -0.709109 3 6 0 0.509608 0.422082 -1.433604 4 1 0 0.523307 0.057003 -2.442834 5 1 0 0.100529 1.392938 -1.292755 6 6 0 1.320193 0.334111 0.835372 7 1 0 1.965620 -0.099141 1.575498 8 1 0 0.917890 1.288595 1.071222 9 6 0 -1.353472 0.106855 0.477059 10 1 0 -1.915436 0.993709 0.709109 11 6 0 -0.509608 -0.422082 1.433604 12 1 0 -0.523307 -0.057003 2.442834 13 1 0 -0.100529 -1.392938 1.292755 14 6 0 -1.320193 -0.334111 -0.835372 15 1 0 -1.965620 0.099141 -1.575498 16 1 0 -0.917890 -1.288595 -1.071222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075249 0.000000 3 C 1.380891 2.122665 0.000000 4 H 2.140162 2.459232 1.073319 0.000000 5 H 2.117688 3.054605 1.062895 1.812773 0.000000 6 C 1.384931 2.121990 2.411025 3.385033 2.671632 7 H 2.141910 2.454017 3.383244 4.272194 3.732524 8 H 2.129363 3.061631 2.681733 3.744476 2.503468 9 C 2.878118 3.647464 2.687205 3.471392 2.626856 10 H 3.647464 4.542769 3.286155 4.093852 2.868965 11 C 2.687205 3.286155 3.157895 4.040199 3.331606 12 H 3.471392 4.093852 4.040199 4.997815 4.055382 13 H 2.626856 2.868965 3.331606 4.055382 3.806099 14 C 2.707123 3.304588 2.068304 2.476973 2.282619 15 H 3.502195 4.124020 2.500235 2.636058 2.454145 16 H 2.628426 2.871553 2.257318 2.401875 2.876955 6 7 8 9 10 6 C 0.000000 7 H 1.073345 0.000000 8 H 1.062314 1.810481 0.000000 9 C 2.707123 3.502195 2.628426 0.000000 10 H 3.304588 4.124020 2.871553 1.075249 0.000000 11 C 2.068304 2.500235 2.257318 1.380891 2.122665 12 H 2.476973 2.636058 2.401875 2.140162 2.459232 13 H 2.282619 2.454145 2.876955 2.117688 3.054605 14 C 3.195237 4.082165 3.358167 1.384931 2.121990 15 H 4.082165 5.042097 4.090789 2.141910 2.454017 16 H 3.358167 4.090789 3.821263 2.129363 3.061631 11 12 13 14 15 11 C 0.000000 12 H 1.073319 0.000000 13 H 1.062895 1.812773 0.000000 14 C 2.411025 3.385033 2.671632 0.000000 15 H 3.383244 4.272194 3.732524 1.073345 0.000000 16 H 2.681733 3.744476 2.503468 1.062314 1.810481 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.353472 -0.106855 -0.477059 2 1 0 1.915436 -0.993709 -0.709109 3 6 0 0.509608 0.422082 -1.433604 4 1 0 0.523307 0.057003 -2.442834 5 1 0 0.100529 1.392938 -1.292755 6 6 0 1.320193 0.334111 0.835372 7 1 0 1.965620 -0.099141 1.575498 8 1 0 0.917890 1.288595 1.071222 9 6 0 -1.353472 0.106855 0.477059 10 1 0 -1.915436 0.993709 0.709109 11 6 0 -0.509608 -0.422082 1.433604 12 1 0 -0.523307 -0.057003 2.442834 13 1 0 -0.100529 -1.392938 1.292755 14 6 0 -1.320193 -0.334111 -0.835372 15 1 0 -1.965620 0.099141 -1.575498 16 1 0 -0.917890 -1.288595 -1.071222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6272460 3.9846606 2.4480058 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9485242575 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.14D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Chair_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002233 0.000139 -0.003586 Ang= -0.48 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.608618754 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0012 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 0.013388317 0.010133362 -0.001283027 2 1 -0.001977448 -0.001555934 0.000501923 3 6 -0.008936107 -0.001639109 0.004140244 4 1 0.002522626 0.001728487 -0.000914997 5 1 0.008175600 0.011081581 -0.005416090 6 6 -0.012110588 -0.004922324 -0.001941787 7 1 0.001492011 0.000885163 -0.000309719 8 1 0.011258564 0.012472520 -0.001906842 9 6 -0.013388317 -0.010133362 0.001283027 10 1 0.001977448 0.001555934 -0.000501923 11 6 0.008936107 0.001639109 -0.004140244 12 1 -0.002522626 -0.001728487 0.000914997 13 1 -0.008175600 -0.011081581 0.005416090 14 6 0.012110588 0.004922324 0.001941787 15 1 -0.001492011 -0.000885163 0.000309719 16 1 -0.011258564 -0.012472520 0.001906842 ------------------------------------------------------------------- Cartesian Forces: Max 0.013388317 RMS 0.006716692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008484147 RMS 0.002186555 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06070 0.00702 0.00999 0.01313 0.01480 Eigenvalues --- 0.01555 0.01657 0.01724 0.01775 0.02023 Eigenvalues --- 0.02465 0.02524 0.03037 0.03482 0.03853 Eigenvalues --- 0.04251 0.04923 0.05495 0.06410 0.07286 Eigenvalues --- 0.08169 0.08363 0.09230 0.10276 0.13895 Eigenvalues --- 0.14151 0.15472 0.18271 0.28051 0.30076 Eigenvalues --- 0.31860 0.35006 0.37067 0.39333 0.40490 Eigenvalues --- 0.40749 0.40853 0.40891 0.41373 0.42018 Eigenvalues --- 0.44807 0.51675 Eigenvectors required to have negative eigenvalues: A30 A34 A9 A10 A23 1 -0.21539 0.21517 -0.21434 0.21105 0.19170 A16 A27 A17 A18 D49 1 0.19107 -0.19019 -0.19002 -0.17814 0.17482 RFO step: Lambda0=2.428918953D-06 Lambda=-1.40327281D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.620 Iteration 1 RMS(Cart)= 0.02483678 RMS(Int)= 0.00097695 Iteration 2 RMS(Cart)= 0.00073042 RMS(Int)= 0.00051657 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00051657 ClnCor: largest displacement from symmetrization is 2.55D-02 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03193 0.00014 0.00000 0.00010 0.00010 2.03202 R2 2.60951 0.00115 0.00000 0.00495 0.00499 2.61449 R3 2.61714 -0.00205 0.00000 0.00185 0.00192 2.61906 R4 2.02828 0.00030 0.00000 0.00178 0.00178 2.03006 R5 2.00858 0.00139 0.00000 0.00750 0.00739 2.01597 R6 4.26571 0.00848 0.00000 0.11643 0.09866 4.36437 R7 4.31352 0.00727 0.00000 0.09443 0.08888 4.40240 R8 2.02833 0.00033 0.00000 0.00153 0.00153 2.02986 R9 2.00748 0.00166 0.00000 0.00787 0.00782 2.01530 R10 4.31352 0.00704 0.00000 0.09297 0.08888 4.40240 R11 4.26571 0.00569 0.00000 0.09228 0.09866 4.36437 R12 4.53889 0.00297 0.00000 0.08253 0.10720 4.64608 R13 2.03193 0.00014 0.00000 0.00008 0.00010 2.03202 R14 2.60951 0.00100 0.00000 0.00683 0.00499 2.61449 R15 2.61714 -0.00238 0.00000 -0.00074 0.00192 2.61906 R16 2.02828 -0.00040 0.00000 0.00134 0.00178 2.03006 R17 2.00858 0.00175 0.00000 0.00848 0.00739 2.01597 R18 2.02833 0.00033 0.00000 0.00142 0.00153 2.02986 R19 2.00748 0.00177 0.00000 0.00855 0.00782 2.01530 A1 2.07810 -0.00025 0.00000 -0.00232 -0.00268 2.07541 A2 2.07109 -0.00008 0.00000 -0.00054 -0.00098 2.07011 A3 2.11741 -0.00009 0.00000 -0.00701 -0.00770 2.10971 A4 2.10977 -0.00049 0.00000 -0.00971 -0.01045 2.09931 A5 2.08665 0.00012 0.00000 -0.00478 -0.00613 2.08051 A6 1.55576 -0.00043 0.00000 0.00098 0.00331 1.55908 A7 2.02662 -0.00092 0.00000 -0.01358 -0.01481 2.01181 A8 1.47189 0.00100 0.00000 0.01247 0.00947 1.48135 A9 2.01258 0.00287 0.00000 0.06125 0.06184 2.07442 A10 1.13184 -0.00289 0.00000 -0.06278 -0.06269 1.06915 A11 2.10654 -0.00006 0.00000 -0.00658 -0.00750 2.09904 A12 2.10085 -0.00029 0.00000 -0.00859 -0.01039 2.09045 A13 1.53473 0.00108 0.00000 0.01536 0.01549 1.55022 A14 2.02340 -0.00066 0.00000 -0.01215 -0.01309 2.01031 A15 1.50144 -0.00063 0.00000 -0.00344 -0.00402 1.49741 A16 1.98189 0.00245 0.00000 0.06623 0.06685 2.04874 A17 1.15296 -0.00263 0.00000 -0.06740 -0.06706 1.08590 A18 1.42089 -0.00224 0.00000 -0.06329 -0.06457 1.35632 A19 2.07810 -0.00004 0.00000 -0.00210 -0.00268 2.07541 A20 2.07109 0.00007 0.00000 0.00075 -0.00098 2.07011 A21 2.11741 -0.00048 0.00000 -0.00882 -0.00770 2.10971 A22 1.55576 0.00001 0.00000 0.00467 0.00331 1.55908 A23 2.01258 0.00333 0.00000 0.06782 0.06184 2.07442 A24 2.10977 -0.00121 0.00000 -0.01202 -0.01045 2.09931 A25 2.08665 -0.00016 0.00000 -0.00689 -0.00613 2.08051 A26 2.02662 0.00041 0.00000 -0.00853 -0.01481 2.01181 A27 1.13184 -0.00321 0.00000 -0.06758 -0.06269 1.06915 A28 1.53473 0.00100 0.00000 0.01264 0.01549 1.55022 A29 1.50144 -0.00061 0.00000 0.00012 -0.00402 1.49741 A30 1.98189 0.00344 0.00000 0.07367 0.06685 2.04874 A31 2.10654 -0.00014 0.00000 -0.00691 -0.00750 2.09904 A32 2.10085 -0.00073 0.00000 -0.01243 -0.01039 2.09045 A33 2.02340 -0.00045 0.00000 -0.01071 -0.01309 2.01031 A34 1.15296 -0.00346 0.00000 -0.07264 -0.06706 1.08590 D1 -0.16883 -0.00228 0.00000 -0.05522 -0.05510 -0.22393 D2 -2.93068 0.00185 0.00000 0.03272 0.03267 -2.89801 D3 1.27759 -0.00132 0.00000 -0.03919 -0.04123 1.23636 D4 -3.11310 0.00024 0.00000 0.00291 0.00286 -3.11024 D5 0.40823 0.00437 0.00000 0.09085 0.09063 0.49886 D6 -1.66669 0.00120 0.00000 0.01894 0.01673 -1.64995 D7 0.17286 0.00206 0.00000 0.05349 0.05356 0.22642 D8 2.95852 -0.00139 0.00000 -0.03851 -0.03823 2.92029 D9 -1.29568 0.00213 0.00000 0.04763 0.04838 -1.24730 D10 3.11791 -0.00047 0.00000 -0.00461 -0.00441 3.11349 D11 -0.37962 -0.00391 0.00000 -0.09660 -0.09620 -0.47583 D12 1.64936 -0.00040 0.00000 -0.01046 -0.00959 1.63976 D13 -1.77721 -0.00131 0.00000 -0.03854 -0.03915 -1.81636 D14 1.72655 0.00254 0.00000 0.04463 0.04356 1.77011 D15 0.04532 0.00023 0.00000 0.00303 0.00614 0.05146 D16 2.04303 0.00013 0.00000 0.00407 -0.00065 2.04238 D17 -2.12564 -0.00038 0.00000 -0.00680 -0.01225 -2.13789 D18 -0.09656 -0.00058 0.00000 -0.00844 -0.01503 -0.11159 D19 2.04160 -0.00011 0.00000 0.00076 -0.00009 2.04151 D20 -2.13031 -0.00031 0.00000 -0.00750 -0.00887 -2.13918 D21 -0.09507 -0.00060 0.00000 -0.00886 -0.01503 -0.11010 D22 1.73794 0.00252 0.00000 0.05539 0.05557 1.79351 D23 2.13018 0.00191 0.00000 0.04887 0.04846 2.17864 D24 -1.74335 -0.00065 0.00000 -0.03134 -0.03068 -1.77403 D25 -1.35111 -0.00127 0.00000 -0.03787 -0.03779 -1.38890 D26 -0.04428 -0.00041 0.00000 -0.00544 -0.00604 -0.05032 D27 0.34796 -0.00102 0.00000 -0.01197 -0.01315 0.33481 D28 -2.04160 0.00017 0.00000 0.00004 0.00009 -2.04151 D29 2.13031 0.00030 0.00000 0.00794 0.00887 2.13918 D30 0.09507 0.00096 0.00000 0.01355 0.01503 0.11010 D31 -2.04303 0.00024 0.00000 -0.00011 0.00065 -2.04238 D32 0.09656 0.00102 0.00000 0.01389 0.01503 0.11159 D33 -1.27759 0.00217 0.00000 0.04631 0.04123 -1.23636 D34 0.16883 0.00106 0.00000 0.04984 0.05510 0.22393 D35 2.93068 -0.00175 0.00000 -0.03515 -0.03267 2.89801 D36 1.66669 -0.00045 0.00000 -0.01340 -0.01673 1.64995 D37 3.11310 -0.00155 0.00000 -0.00986 -0.00286 3.11024 D38 -0.40823 -0.00436 0.00000 -0.09485 -0.09063 -0.49886 D39 1.29568 -0.00257 0.00000 -0.05072 -0.04838 1.24730 D40 -0.17286 -0.00248 0.00000 -0.05912 -0.05356 -0.22642 D41 -2.95852 0.00195 0.00000 0.04155 0.03823 -2.92029 D42 -1.64936 0.00004 0.00000 0.00906 0.00959 -1.63976 D43 -3.11791 0.00014 0.00000 0.00066 0.00441 -3.11349 D44 0.37962 0.00456 0.00000 0.10132 0.09620 0.47583 D45 -0.04532 -0.00046 0.00000 -0.00578 -0.00614 -0.05146 D46 1.77721 0.00181 0.00000 0.04394 0.03915 1.81636 D47 -1.72655 -0.00121 0.00000 -0.03788 -0.04356 -1.77011 D48 0.04428 0.00023 0.00000 0.00320 0.00604 0.05032 D49 -1.73794 -0.00303 0.00000 -0.05708 -0.05557 -1.79351 D50 1.74335 0.00113 0.00000 0.03822 0.03068 1.77403 Item Value Threshold Converged? Maximum Force 0.008484 0.000450 NO RMS Force 0.002187 0.000300 NO Maximum Displacement 0.076288 0.001800 NO RMS Displacement 0.024072 0.001200 NO Predicted change in Energy=-7.042683D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.350702 -0.088625 -0.477554 2 1 0 1.889116 -0.991537 -0.703674 3 6 0 0.495506 0.436530 -1.429925 4 1 0 0.524065 0.075819 -2.441415 5 1 0 0.134128 1.433308 -1.311957 6 6 0 1.299209 0.341279 0.839023 7 1 0 1.950159 -0.091546 1.575731 8 1 0 0.952275 1.324809 1.061784 9 6 0 -1.350702 0.088625 0.477554 10 1 0 -1.889116 0.991537 0.703674 11 6 0 -0.495506 -0.436530 1.429925 12 1 0 -0.524065 -0.075819 2.441415 13 1 0 -0.134128 -1.433308 1.311957 14 6 0 -1.299209 -0.341279 -0.839023 15 1 0 -1.950159 0.091546 -1.575731 16 1 0 -0.952275 -1.324809 -1.061784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075301 0.000000 3 C 1.383531 2.123432 0.000000 4 H 2.137082 2.454049 1.074262 0.000000 5 H 2.119566 3.054483 1.066807 1.808453 0.000000 6 C 1.385945 2.122335 2.408970 3.381211 2.678929 7 H 2.139004 2.451408 3.380658 4.266054 3.736562 8 H 2.127463 3.059407 2.684454 3.743760 2.513123 9 C 2.870754 3.613650 2.677311 3.469192 2.686120 10 H 3.613650 4.493134 3.247569 4.068608 2.889887 11 C 2.677311 3.247569 3.150092 4.036000 3.377966 12 H 3.469192 4.068608 4.036000 4.996358 4.098595 13 H 2.686120 2.889887 3.377966 4.098595 3.895430 14 C 2.686358 3.256773 2.043319 2.462916 2.329652 15 H 3.483408 4.083330 2.474176 2.621343 2.492820 16 H 2.678279 2.883195 2.309526 2.458601 2.974906 6 7 8 9 10 6 C 0.000000 7 H 1.074156 0.000000 8 H 1.066451 1.807201 0.000000 9 C 2.686358 3.483408 2.678279 0.000000 10 H 3.256773 4.083330 2.883195 1.075301 0.000000 11 C 2.043319 2.474176 2.309526 1.383531 2.123432 12 H 2.462916 2.621343 2.458601 2.137082 2.454049 13 H 2.329652 2.492820 2.974906 2.119566 3.054483 14 C 3.167570 4.056081 3.384981 1.385945 2.122335 15 H 4.056081 5.017740 4.111149 2.139004 2.451408 16 H 3.384981 4.111149 3.893241 2.127463 3.059407 11 12 13 14 15 11 C 0.000000 12 H 1.074262 0.000000 13 H 1.066807 1.808453 0.000000 14 C 2.408970 3.381211 2.678929 0.000000 15 H 3.380658 4.266054 3.736562 1.074156 0.000000 16 H 2.684454 3.743760 2.513123 1.066451 1.807201 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.350702 -0.088625 -0.477554 2 1 0 1.889116 -0.991537 -0.703674 3 6 0 0.495506 0.436530 -1.429925 4 1 0 0.524065 0.075819 -2.441415 5 1 0 0.134128 1.433308 -1.311957 6 6 0 1.299209 0.341279 0.839023 7 1 0 1.950159 -0.091546 1.575731 8 1 0 0.952275 1.324809 1.061784 9 6 0 -1.350702 0.088625 0.477554 10 1 0 -1.889116 0.991537 0.703674 11 6 0 -0.495506 -0.436530 1.429925 12 1 0 -0.524065 -0.075819 2.441415 13 1 0 -0.134128 -1.433308 1.311957 14 6 0 -1.299209 -0.341279 -0.839023 15 1 0 -1.950159 0.091546 -1.575731 16 1 0 -0.952275 -1.324809 -1.061784 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6162365 4.0244331 2.4680762 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1461690526 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.35D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Chair_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002193 0.000237 -0.003584 Ang= -0.48 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.615454787 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0013 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 0.009497711 0.006236308 -0.000946574 2 1 -0.001487379 -0.001108887 0.000337321 3 6 -0.005890245 -0.001205504 0.002495957 4 1 0.001751408 0.001039488 -0.000576401 5 1 0.004608605 0.006699412 -0.003366721 6 6 -0.008153150 -0.003232972 -0.000535743 7 1 0.001311535 0.000589486 -0.000390733 8 1 0.007118961 0.007566064 -0.001037185 9 6 -0.009497711 -0.006236308 0.000946574 10 1 0.001487379 0.001108887 -0.000337321 11 6 0.005890245 0.001205504 -0.002495957 12 1 -0.001751408 -0.001039488 0.000576401 13 1 -0.004608605 -0.006699412 0.003366721 14 6 0.008153150 0.003232972 0.000535743 15 1 -0.001311535 -0.000589486 0.000390733 16 1 -0.007118961 -0.007566064 0.001037185 ------------------------------------------------------------------- Cartesian Forces: Max 0.009497711 RMS 0.004312280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005202535 RMS 0.001350997 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06034 0.00704 0.01050 0.01283 0.01507 Eigenvalues --- 0.01581 0.01648 0.01719 0.01918 0.02019 Eigenvalues --- 0.02449 0.02521 0.03019 0.03537 0.03820 Eigenvalues --- 0.04167 0.04775 0.05328 0.06321 0.07190 Eigenvalues --- 0.07948 0.08177 0.08928 0.09998 0.13675 Eigenvalues --- 0.13958 0.15307 0.17959 0.27942 0.29369 Eigenvalues --- 0.31301 0.34949 0.36889 0.39308 0.40485 Eigenvalues --- 0.40747 0.40850 0.40889 0.41400 0.41999 Eigenvalues --- 0.44786 0.51778 Eigenvectors required to have negative eigenvalues: A30 A34 A9 A10 A23 1 0.21431 -0.21341 0.21257 -0.20959 -0.19036 A16 A27 A17 D49 A18 1 -0.19027 0.18909 0.18876 -0.17650 0.17610 RFO step: Lambda0=6.000054066D-07 Lambda=-6.38884694D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.866 Iteration 1 RMS(Cart)= 0.02395539 RMS(Int)= 0.00105242 Iteration 2 RMS(Cart)= 0.00076651 RMS(Int)= 0.00062106 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00062106 ClnCor: largest displacement from symmetrization is 1.55D-02 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03202 0.00012 0.00000 0.00027 0.00027 2.03230 R2 2.61449 0.00140 0.00000 0.00740 0.00742 2.62192 R3 2.61906 -0.00075 0.00000 0.00387 0.00391 2.62297 R4 2.03006 0.00024 0.00000 0.00220 0.00220 2.03226 R5 2.01597 0.00135 0.00000 0.00914 0.00898 2.02495 R6 4.36437 0.00520 0.00000 0.11554 0.10489 4.46926 R7 4.40240 0.00427 0.00000 0.08612 0.08296 4.48537 R8 2.02986 0.00029 0.00000 0.00208 0.00208 2.03194 R9 2.01530 0.00135 0.00000 0.00975 0.00980 2.02510 R10 4.40240 0.00409 0.00000 0.08532 0.08296 4.48537 R11 4.36437 0.00345 0.00000 0.10130 0.10489 4.46926 R12 4.64608 0.00188 0.00000 0.10303 0.11822 4.76430 R13 2.03202 0.00012 0.00000 0.00027 0.00027 2.03230 R14 2.61449 0.00132 0.00000 0.00815 0.00742 2.62192 R15 2.61906 -0.00095 0.00000 0.00260 0.00391 2.62297 R16 2.03006 -0.00019 0.00000 0.00173 0.00220 2.03226 R17 2.01597 0.00158 0.00000 0.00984 0.00898 2.02495 R18 2.02986 0.00029 0.00000 0.00201 0.00208 2.03194 R19 2.01530 0.00141 0.00000 0.01021 0.00980 2.02510 A1 2.07541 -0.00023 0.00000 -0.00534 -0.00589 2.06953 A2 2.07011 -0.00002 0.00000 -0.00241 -0.00309 2.06702 A3 2.10971 -0.00014 0.00000 -0.00751 -0.00842 2.10129 A4 2.09931 -0.00046 0.00000 -0.01411 -0.01497 2.08434 A5 2.08051 0.00003 0.00000 -0.00613 -0.00774 2.07277 A6 1.55908 -0.00002 0.00000 0.00931 0.01086 1.56994 A7 2.01181 -0.00058 0.00000 -0.01594 -0.01713 1.99468 A8 1.48135 0.00068 0.00000 0.01357 0.01198 1.49333 A9 2.07442 0.00148 0.00000 0.05399 0.05410 2.12852 A10 1.06915 -0.00158 0.00000 -0.05735 -0.05720 1.01195 A11 2.09904 -0.00018 0.00000 -0.01201 -0.01332 2.08572 A12 2.09045 -0.00030 0.00000 -0.01246 -0.01466 2.07580 A13 1.55022 0.00069 0.00000 0.01912 0.01903 1.56924 A14 2.01031 -0.00037 0.00000 -0.01509 -0.01648 1.99383 A15 1.49741 -0.00022 0.00000 0.00239 0.00211 1.49952 A16 2.04874 0.00145 0.00000 0.06745 0.06814 2.11688 A17 1.08590 -0.00152 0.00000 -0.06687 -0.06682 1.01909 A18 1.35632 -0.00126 0.00000 -0.06224 -0.06314 1.29319 A19 2.07541 -0.00009 0.00000 -0.00507 -0.00589 2.06953 A20 2.07011 0.00006 0.00000 -0.00181 -0.00309 2.06702 A21 2.10971 -0.00037 0.00000 -0.00865 -0.00842 2.10129 A22 1.55908 0.00024 0.00000 0.01165 0.01086 1.56994 A23 2.07442 0.00179 0.00000 0.05765 0.05410 2.12852 A24 2.09931 -0.00090 0.00000 -0.01501 -0.01497 2.08434 A25 2.08051 -0.00016 0.00000 -0.00782 -0.00774 2.07277 A26 2.01181 0.00030 0.00000 -0.01282 -0.01713 1.99468 A27 1.06915 -0.00179 0.00000 -0.05982 -0.05720 1.01195 A28 1.55022 0.00063 0.00000 0.01747 0.01903 1.56924 A29 1.49741 -0.00018 0.00000 0.00456 0.00211 1.49952 A30 2.04874 0.00207 0.00000 0.07237 0.06814 2.11688 A31 2.09904 -0.00028 0.00000 -0.01284 -0.01332 2.08572 A32 2.09045 -0.00059 0.00000 -0.01479 -0.01466 2.07580 A33 2.01031 -0.00025 0.00000 -0.01424 -0.01648 1.99383 A34 1.08590 -0.00200 0.00000 -0.07030 -0.06682 1.01909 D1 -0.22393 -0.00161 0.00000 -0.06561 -0.06537 -0.28930 D2 -2.89801 0.00098 0.00000 0.02536 0.02525 -2.87276 D3 1.23636 -0.00079 0.00000 -0.04331 -0.04432 1.19204 D4 -3.11024 0.00013 0.00000 0.00315 0.00318 -3.10706 D5 0.49886 0.00271 0.00000 0.09413 0.09380 0.59267 D6 -1.64995 0.00094 0.00000 0.02546 0.02424 -1.62571 D7 0.22642 0.00145 0.00000 0.06611 0.06605 0.29247 D8 2.92029 -0.00081 0.00000 -0.03808 -0.03766 2.88263 D9 -1.24730 0.00128 0.00000 0.05116 0.05178 -1.19553 D10 3.11349 -0.00031 0.00000 -0.00287 -0.00281 3.11068 D11 -0.47583 -0.00257 0.00000 -0.10705 -0.10652 -0.58235 D12 1.63976 -0.00047 0.00000 -0.01782 -0.01708 1.62268 D13 -1.81636 -0.00095 0.00000 -0.04205 -0.04250 -1.85887 D14 1.77011 0.00149 0.00000 0.04420 0.04325 1.81336 D15 0.05146 0.00016 0.00000 0.00676 0.00868 0.06014 D16 2.04238 0.00015 0.00000 0.00066 -0.00219 2.04019 D17 -2.13789 -0.00036 0.00000 -0.01547 -0.01900 -2.15688 D18 -0.11159 -0.00039 0.00000 -0.01697 -0.02134 -0.13293 D19 2.04151 -0.00007 0.00000 -0.00163 -0.00213 2.03939 D20 -2.13918 -0.00040 0.00000 -0.01654 -0.01733 -2.15651 D21 -0.11010 -0.00042 0.00000 -0.01774 -0.02199 -0.13209 D22 1.79351 0.00152 0.00000 0.05834 0.05827 1.85177 D23 2.17864 0.00116 0.00000 0.05057 0.05044 2.22907 D24 -1.77403 -0.00059 0.00000 -0.04005 -0.03946 -1.81348 D25 -1.38890 -0.00095 0.00000 -0.04782 -0.04729 -1.43618 D26 -0.05032 -0.00028 0.00000 -0.00858 -0.00912 -0.05944 D27 0.33481 -0.00064 0.00000 -0.01634 -0.01695 0.31785 D28 -2.04151 0.00010 0.00000 0.00230 0.00213 -2.03939 D29 2.13918 0.00034 0.00000 0.01639 0.01733 2.15651 D30 0.11010 0.00063 0.00000 0.02058 0.02199 0.13209 D31 -2.04238 0.00006 0.00000 0.00194 0.00219 -2.04019 D32 0.11159 0.00066 0.00000 0.02035 0.02134 0.13293 D33 -1.23636 0.00133 0.00000 0.04748 0.04432 -1.19204 D34 0.22393 0.00083 0.00000 0.06234 0.06537 0.28930 D35 2.89801 -0.00092 0.00000 -0.02654 -0.02525 2.87276 D36 1.64995 -0.00046 0.00000 -0.02241 -0.02424 1.62571 D37 3.11024 -0.00096 0.00000 -0.00755 -0.00318 3.10706 D38 -0.49886 -0.00271 0.00000 -0.09643 -0.09380 -0.59267 D39 1.24730 -0.00155 0.00000 -0.05344 -0.05178 1.19553 D40 -0.22642 -0.00173 0.00000 -0.07000 -0.06605 -0.29247 D41 -2.92029 0.00115 0.00000 0.03984 0.03766 -2.88263 D42 -1.63976 0.00026 0.00000 0.01670 0.01708 -1.62268 D43 -3.11349 0.00008 0.00000 0.00014 0.00281 -3.11068 D44 0.47583 0.00296 0.00000 0.10998 0.10652 0.58235 D45 -0.05146 -0.00030 0.00000 -0.00848 -0.00868 -0.06014 D46 1.81636 0.00126 0.00000 0.04504 0.04250 1.85887 D47 -1.77011 -0.00071 0.00000 -0.04019 -0.04325 -1.81336 D48 0.05032 0.00017 0.00000 0.00726 0.00912 0.05944 D49 -1.79351 -0.00179 0.00000 -0.05945 -0.05827 -1.85177 D50 1.77403 0.00095 0.00000 0.04469 0.03946 1.81348 Item Value Threshold Converged? Maximum Force 0.005203 0.000450 NO RMS Force 0.001351 0.000300 NO Maximum Displacement 0.079683 0.001800 NO RMS Displacement 0.023612 0.001200 NO Predicted change in Energy=-3.713378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.353461 -0.067917 -0.478140 2 1 0 1.865236 -0.987938 -0.697749 3 6 0 0.482540 0.449651 -1.426117 4 1 0 0.531496 0.092519 -2.439328 5 1 0 0.165483 1.468976 -1.332925 6 6 0 1.280679 0.348510 0.843934 7 1 0 1.943601 -0.083014 1.572289 8 1 0 0.994441 1.359617 1.054025 9 6 0 -1.353461 0.067917 0.478140 10 1 0 -1.865236 0.987938 0.697749 11 6 0 -0.482540 -0.449651 1.426117 12 1 0 -0.531496 -0.092519 2.439328 13 1 0 -0.165483 -1.468976 1.332925 14 6 0 -1.280679 -0.348510 -0.843934 15 1 0 -1.943601 0.083014 -1.572289 16 1 0 -0.994441 -1.359617 -1.054025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075445 0.000000 3 C 1.387458 2.123448 0.000000 4 H 2.132516 2.445270 1.075424 0.000000 5 H 2.122261 3.054348 1.071557 1.803533 0.000000 6 C 1.388017 2.122402 2.408400 3.377369 2.690321 7 H 2.133719 2.445016 3.377702 4.256516 3.743080 8 H 2.124683 3.055816 2.690945 3.744779 2.529162 9 C 2.874082 3.585743 2.672605 3.473512 2.747747 10 H 3.585743 4.446113 3.211325 4.048129 2.911846 11 C 2.672605 3.211325 3.142509 4.032850 3.422481 12 H 3.473512 4.048129 4.032850 4.996546 4.141731 13 H 2.747747 2.911846 3.422481 4.141731 3.980937 14 C 2.674178 3.213568 2.021124 2.454336 2.373553 15 H 3.477148 4.052036 2.458038 2.622585 2.535039 16 H 2.740944 2.905654 2.365032 2.521159 3.069877 6 7 8 9 10 6 C 0.000000 7 H 1.075258 0.000000 8 H 1.071637 1.802965 0.000000 9 C 2.674178 3.477148 2.740944 0.000000 10 H 3.213568 4.052036 2.905654 1.075445 0.000000 11 C 2.021124 2.458038 2.365032 1.387458 2.123448 12 H 2.454336 2.622585 2.521159 2.132516 2.445270 13 H 2.373553 2.535039 3.069877 2.122261 3.054348 14 C 3.145679 4.037896 3.419959 1.388017 2.122402 15 H 4.037896 5.002627 4.142382 2.133719 2.445016 16 H 3.419959 4.142382 3.974136 2.124683 3.055816 11 12 13 14 15 11 C 0.000000 12 H 1.075424 0.000000 13 H 1.071557 1.803533 0.000000 14 C 2.408400 3.377369 2.690321 0.000000 15 H 3.377702 4.256516 3.743080 1.075258 0.000000 16 H 2.690945 3.744779 2.529162 1.071637 1.802965 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.353461 -0.067917 -0.478140 2 1 0 1.865236 -0.987938 -0.697749 3 6 0 0.482540 0.449651 -1.426117 4 1 0 0.531496 0.092519 -2.439328 5 1 0 0.165483 1.468976 -1.332925 6 6 0 1.280679 0.348510 0.843934 7 1 0 1.943601 -0.083014 1.572289 8 1 0 0.994441 1.359617 1.054025 9 6 0 -1.353461 0.067917 0.478140 10 1 0 -1.865236 0.987938 0.697749 11 6 0 -0.482540 -0.449651 1.426117 12 1 0 -0.531496 -0.092519 2.439328 13 1 0 -0.165483 -1.468976 1.332925 14 6 0 -1.280679 -0.348510 -0.843934 15 1 0 -1.943601 0.083014 -1.572289 16 1 0 -0.994441 -1.359617 -1.054025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6064930 4.0439146 2.4787580 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1021390340 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.70D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Chair_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002000 0.000342 -0.003724 Ang= -0.49 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.618984078 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0015 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 0.003316961 0.001824246 -0.000381165 2 1 -0.000581644 -0.000500824 0.000070482 3 6 -0.001382817 -0.000556439 0.000464368 4 1 0.000532144 0.000302243 -0.000219102 5 1 0.000909026 0.002183892 -0.001179274 6 6 -0.002229301 -0.000734473 0.000015138 7 1 0.000476373 0.000025939 -0.000096755 8 1 0.002130122 0.002306413 0.000035818 9 6 -0.003316961 -0.001824246 0.000381165 10 1 0.000581644 0.000500824 -0.000070482 11 6 0.001382817 0.000556439 -0.000464368 12 1 -0.000532144 -0.000302243 0.000219102 13 1 -0.000909026 -0.002183892 0.001179274 14 6 0.002229301 0.000734473 -0.000015138 15 1 -0.000476373 -0.000025939 0.000096755 16 1 -0.002130122 -0.002306413 -0.000035818 ------------------------------------------------------------------- Cartesian Forces: Max 0.003316961 RMS 0.001299367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001654569 RMS 0.000438738 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05989 0.00704 0.01079 0.01243 0.01500 Eigenvalues --- 0.01591 0.01638 0.01702 0.01964 0.02164 Eigenvalues --- 0.02438 0.02517 0.03000 0.03540 0.03766 Eigenvalues --- 0.04064 0.04602 0.05143 0.06199 0.07097 Eigenvalues --- 0.07676 0.07943 0.08623 0.09676 0.13357 Eigenvalues --- 0.13679 0.15110 0.17586 0.27791 0.28649 Eigenvalues --- 0.30699 0.34884 0.36686 0.39283 0.40480 Eigenvalues --- 0.40745 0.40847 0.40885 0.41394 0.41983 Eigenvalues --- 0.44761 0.51885 Eigenvectors required to have negative eigenvalues: A30 A34 A9 A10 A16 1 0.21399 -0.21175 0.21068 -0.20847 -0.18979 A23 A27 A17 D49 D23 1 -0.18872 0.18809 0.18726 -0.17794 -0.17416 RFO step: Lambda0=4.149804039D-09 Lambda=-6.67065493D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01012016 RMS(Int)= 0.00016655 Iteration 2 RMS(Cart)= 0.00013470 RMS(Int)= 0.00010326 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010326 ClnCor: largest displacement from symmetrization is 4.93D-03 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03230 0.00014 0.00000 0.00054 0.00054 2.03283 R2 2.62192 0.00098 0.00000 0.00403 0.00403 2.62595 R3 2.62297 0.00042 0.00000 0.00250 0.00251 2.62548 R4 2.03226 0.00013 0.00000 0.00120 0.00120 2.03346 R5 2.02495 0.00083 0.00000 0.00503 0.00500 2.02995 R6 4.46926 0.00165 0.00000 0.04536 0.04728 4.51655 R7 4.48537 0.00132 0.00000 0.03039 0.03162 4.51699 R8 2.03194 0.00022 0.00000 0.00141 0.00141 2.03335 R9 2.02510 0.00069 0.00000 0.00512 0.00516 2.03026 R10 4.48537 0.00124 0.00000 0.03076 0.03162 4.51699 R11 4.46926 0.00111 0.00000 0.04915 0.04728 4.51655 R12 4.76430 0.00062 0.00000 0.05190 0.04784 4.81214 R13 2.03230 0.00014 0.00000 0.00055 0.00054 2.03283 R14 2.62192 0.00096 0.00000 0.00354 0.00403 2.62595 R15 2.62297 0.00035 0.00000 0.00281 0.00251 2.62548 R16 2.03226 -0.00001 0.00000 0.00074 0.00120 2.03346 R17 2.02495 0.00090 0.00000 0.00492 0.00500 2.02995 R18 2.03194 0.00022 0.00000 0.00144 0.00141 2.03335 R19 2.02510 0.00070 0.00000 0.00507 0.00516 2.03026 A1 2.06953 -0.00020 0.00000 -0.00576 -0.00591 2.06362 A2 2.06702 0.00000 0.00000 -0.00345 -0.00362 2.06340 A3 2.10129 0.00003 0.00000 0.00006 -0.00008 2.10121 A4 2.08434 -0.00011 0.00000 -0.00808 -0.00821 2.07613 A5 2.07277 0.00001 0.00000 0.00083 0.00059 2.07336 A6 1.56994 0.00014 0.00000 0.00947 0.00897 1.57890 A7 1.99468 -0.00021 0.00000 -0.00812 -0.00820 1.98648 A8 1.49333 0.00023 0.00000 0.00193 0.00241 1.49574 A9 2.12852 0.00018 0.00000 0.01442 0.01447 2.14299 A10 1.01195 -0.00027 0.00000 -0.01749 -0.01769 0.99426 A11 2.08572 -0.00011 0.00000 -0.00865 -0.00885 2.07686 A12 2.07580 -0.00008 0.00000 -0.00290 -0.00326 2.07254 A13 1.56924 0.00026 0.00000 0.00895 0.00950 1.57874 A14 1.99383 -0.00009 0.00000 -0.00771 -0.00791 1.98592 A15 1.49952 -0.00008 0.00000 -0.00140 -0.00153 1.49799 A16 2.11688 0.00032 0.00000 0.02608 0.02561 2.14248 A17 1.01909 -0.00030 0.00000 -0.02463 -0.02461 0.99448 A18 1.29319 -0.00022 0.00000 -0.02128 -0.02081 1.27238 A19 2.06953 -0.00016 0.00000 -0.00548 -0.00591 2.06362 A20 2.06702 0.00002 0.00000 -0.00370 -0.00362 2.06340 A21 2.10129 -0.00004 0.00000 0.00014 -0.00008 2.10121 A22 1.56994 0.00022 0.00000 0.00837 0.00897 1.57890 A23 2.12852 0.00030 0.00000 0.01316 0.01447 2.14299 A24 2.08434 -0.00023 0.00000 -0.00755 -0.00821 2.07613 A25 2.07277 -0.00006 0.00000 0.00054 0.00059 2.07336 A26 1.99468 0.00007 0.00000 -0.00790 -0.00820 1.98648 A27 1.01195 -0.00035 0.00000 -0.01652 -0.01769 0.99426 A28 1.56924 0.00023 0.00000 0.01037 0.00950 1.57874 A29 1.49952 -0.00006 0.00000 -0.00289 -0.00153 1.49799 A30 2.11688 0.00049 0.00000 0.02497 0.02561 2.14248 A31 2.08572 -0.00014 0.00000 -0.00897 -0.00885 2.07686 A32 2.07580 -0.00017 0.00000 -0.00227 -0.00326 2.07254 A33 1.99383 -0.00006 0.00000 -0.00754 -0.00791 1.98592 A34 1.01909 -0.00042 0.00000 -0.02410 -0.02461 0.99448 D1 -0.28930 -0.00055 0.00000 -0.03026 -0.03021 -0.31951 D2 -2.87276 0.00012 0.00000 0.00210 0.00210 -2.87067 D3 1.19204 -0.00020 0.00000 -0.02226 -0.02206 1.16998 D4 -3.10706 0.00005 0.00000 0.00207 0.00207 -3.10499 D5 0.59267 0.00071 0.00000 0.03443 0.03437 0.62704 D6 -1.62571 0.00040 0.00000 0.01007 0.01021 -1.61550 D7 0.29247 0.00045 0.00000 0.02918 0.02915 0.32162 D8 2.88263 -0.00014 0.00000 -0.01128 -0.01121 2.87142 D9 -1.19553 0.00039 0.00000 0.02528 0.02520 -1.17033 D10 3.11068 -0.00018 0.00000 -0.00353 -0.00354 3.10714 D11 -0.58235 -0.00077 0.00000 -0.04399 -0.04390 -0.62625 D12 1.62268 -0.00024 0.00000 -0.00742 -0.00749 1.61519 D13 -1.85887 -0.00024 0.00000 -0.01623 -0.01642 -1.87529 D14 1.81336 0.00036 0.00000 0.01471 0.01448 1.82783 D15 0.06014 0.00011 0.00000 0.00972 0.00900 0.06914 D16 2.04019 -0.00005 0.00000 -0.00831 -0.00720 2.03299 D17 -2.15688 -0.00019 0.00000 -0.01736 -0.01630 -2.17318 D18 -0.13293 -0.00025 0.00000 -0.02269 -0.02136 -0.15430 D19 2.03939 -0.00010 0.00000 -0.00814 -0.00777 2.03162 D20 -2.15651 -0.00026 0.00000 -0.01788 -0.01737 -2.17388 D21 -0.13209 -0.00027 0.00000 -0.02329 -0.02216 -0.15425 D22 1.85177 0.00040 0.00000 0.02222 0.02215 1.87393 D23 2.22907 0.00028 0.00000 0.01648 0.01663 2.24570 D24 -1.81348 -0.00017 0.00000 -0.01659 -0.01659 -1.83007 D25 -1.43618 -0.00029 0.00000 -0.02232 -0.02211 -1.45830 D26 -0.05944 -0.00015 0.00000 -0.00894 -0.00965 -0.06910 D27 0.31785 -0.00028 0.00000 -0.01467 -0.01518 0.30267 D28 -2.03939 0.00010 0.00000 0.00666 0.00777 -2.03162 D29 2.15651 0.00022 0.00000 0.01603 0.01737 2.17388 D30 0.13209 0.00032 0.00000 0.02044 0.02216 0.15425 D31 -2.04019 0.00010 0.00000 0.00701 0.00720 -2.03299 D32 0.13293 0.00032 0.00000 0.01965 0.02136 0.15430 D33 -1.19204 0.00038 0.00000 0.02139 0.02206 -1.16998 D34 0.28930 0.00029 0.00000 0.03085 0.03021 0.31951 D35 2.87276 -0.00010 0.00000 -0.00057 -0.00210 2.87067 D36 1.62571 -0.00023 0.00000 -0.01060 -0.01021 1.61550 D37 3.10706 -0.00032 0.00000 -0.00115 -0.00207 3.10499 D38 -0.59267 -0.00072 0.00000 -0.03256 -0.03437 -0.62704 D39 1.19553 -0.00046 0.00000 -0.02492 -0.02520 1.17033 D40 -0.29247 -0.00053 0.00000 -0.02793 -0.02915 -0.32162 D41 -2.88263 0.00022 0.00000 0.01152 0.01121 -2.87142 D42 -1.62268 0.00018 0.00000 0.00735 0.00749 -1.61519 D43 -3.11068 0.00012 0.00000 0.00434 0.00354 -3.10714 D44 0.58235 0.00086 0.00000 0.04380 0.04390 0.62625 D45 -0.06014 -0.00015 0.00000 -0.00830 -0.00900 -0.06914 D46 1.85887 0.00035 0.00000 0.01481 0.01642 1.87529 D47 -1.81336 -0.00011 0.00000 -0.01512 -0.01448 -1.82783 D48 0.05944 0.00013 0.00000 0.01021 0.00965 0.06910 D49 -1.85177 -0.00045 0.00000 -0.02261 -0.02215 -1.87393 D50 1.81348 0.00028 0.00000 0.01540 0.01659 1.83007 Item Value Threshold Converged? Maximum Force 0.001655 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.040357 0.001800 NO RMS Displacement 0.010231 0.001200 NO Predicted change in Energy=-3.442684D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.356374 -0.057116 -0.477861 2 1 0 1.854437 -0.985857 -0.693648 3 6 0 0.478751 0.454074 -1.426242 4 1 0 0.538927 0.094896 -2.438801 5 1 0 0.172521 1.480696 -1.347626 6 6 0 1.276486 0.353238 0.847093 7 1 0 1.946118 -0.080869 1.568846 8 1 0 1.015797 1.374137 1.057022 9 6 0 -1.356374 0.057116 0.477861 10 1 0 -1.854437 0.985857 0.693648 11 6 0 -0.478751 -0.454074 1.426242 12 1 0 -0.538927 -0.094896 2.438801 13 1 0 -0.172521 -1.480696 1.347626 14 6 0 -1.276486 -0.353238 -0.847093 15 1 0 -1.946118 0.080869 -1.568846 16 1 0 -1.015797 -1.374137 -1.057022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075728 0.000000 3 C 1.389591 2.121935 0.000000 4 H 2.129932 2.438064 1.076060 0.000000 5 H 2.126703 3.056209 1.074202 1.801487 0.000000 6 C 1.389344 2.121577 2.411349 3.377549 2.703090 7 H 2.130111 2.438501 3.377852 4.251154 3.753657 8 H 2.126110 3.055771 2.702136 3.752951 2.550452 9 C 2.878446 3.573448 2.674111 3.478579 2.774257 10 H 3.573448 4.423573 3.196951 4.041564 2.918943 11 C 2.674111 3.196951 3.142962 4.034303 3.444102 12 H 3.478579 4.041564 4.034303 4.998879 4.162413 13 H 2.774257 2.918943 3.444102 4.162413 4.019115 14 C 2.675065 3.197880 2.016934 2.455623 2.390286 15 H 3.480767 4.043278 2.457562 2.632958 2.548938 16 H 2.774377 2.919083 2.390053 2.546476 3.105901 6 7 8 9 10 6 C 0.000000 7 H 1.076003 0.000000 8 H 1.074367 1.801251 0.000000 9 C 2.675065 3.480767 2.774377 0.000000 10 H 3.197880 4.043278 2.919083 1.075728 0.000000 11 C 2.016934 2.457562 2.390053 1.389591 2.121935 12 H 2.455623 2.632958 2.546476 2.129932 2.438064 13 H 2.390286 2.548938 3.105901 2.126703 3.056209 14 C 3.144367 4.036846 3.444422 1.389344 2.121577 15 H 4.036846 5.002077 4.164212 2.130111 2.438501 16 H 3.444422 4.164212 4.018653 2.126110 3.055771 11 12 13 14 15 11 C 0.000000 12 H 1.076060 0.000000 13 H 1.074202 1.801487 0.000000 14 C 2.411349 3.377549 2.703090 0.000000 15 H 3.377852 4.251154 3.753657 1.076003 0.000000 16 H 2.702136 3.752951 2.550452 1.074367 1.801251 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.356374 -0.057116 -0.477861 2 1 0 1.854437 -0.985857 -0.693648 3 6 0 0.478751 0.454074 -1.426242 4 1 0 0.538927 0.094896 -2.438801 5 1 0 0.172521 1.480696 -1.347626 6 6 0 1.276486 0.353238 0.847093 7 1 0 1.946118 -0.080869 1.568846 8 1 0 1.015797 1.374137 1.057022 9 6 0 -1.356374 0.057116 0.477861 10 1 0 -1.854437 0.985857 0.693648 11 6 0 -0.478751 -0.454074 1.426242 12 1 0 -0.538927 -0.094896 2.438801 13 1 0 -0.172521 -1.480696 1.347626 14 6 0 -1.276486 -0.353238 -0.847093 15 1 0 -1.946118 0.080869 -1.568846 16 1 0 -1.015797 -1.374137 -1.057022 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941004 4.0398471 2.4751457 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8541169032 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.93D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Chair_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000436 0.000193 -0.001757 Ang= -0.21 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.619316443 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0017 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 -0.000219098 0.000099320 -0.000101779 2 1 0.000074642 -0.000025107 -0.000059881 3 6 0.000401398 -0.000016655 -0.000207252 4 1 -0.000140029 -0.000005176 0.000008270 5 1 -0.000046189 0.000038238 -0.000081729 6 6 0.000307934 0.000411517 -0.000090127 7 1 -0.000201541 -0.000170148 0.000113778 8 1 0.000035653 -0.000063583 0.000116273 9 6 0.000219098 -0.000099320 0.000101779 10 1 -0.000074642 0.000025107 0.000059881 11 6 -0.000401398 0.000016655 0.000207252 12 1 0.000140029 0.000005176 -0.000008270 13 1 0.000046189 -0.000038238 0.000081729 14 6 -0.000307934 -0.000411517 0.000090127 15 1 0.000201541 0.000170148 -0.000113778 16 1 -0.000035653 0.000063583 -0.000116273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411517 RMS 0.000169064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292608 RMS 0.000072475 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05967 0.00713 0.01081 0.01230 0.01497 Eigenvalues --- 0.01627 0.01633 0.01695 0.01918 0.02248 Eigenvalues --- 0.02501 0.02516 0.03001 0.03487 0.03736 Eigenvalues --- 0.04026 0.04530 0.05072 0.06136 0.07056 Eigenvalues --- 0.07575 0.07851 0.08523 0.09547 0.13196 Eigenvalues --- 0.13536 0.15025 0.17432 0.27715 0.28398 Eigenvalues --- 0.30469 0.34852 0.36590 0.39272 0.40477 Eigenvalues --- 0.40744 0.40845 0.40883 0.41374 0.41977 Eigenvalues --- 0.44752 0.51893 Eigenvectors required to have negative eigenvalues: A30 A34 A9 A10 A16 1 -0.21428 0.21096 -0.20973 0.20794 0.18909 A23 A27 A17 D49 D23 1 0.18747 -0.18710 -0.18574 0.17947 0.17549 RFO step: Lambda0=1.399678984D-13 Lambda=-9.88732923D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00150406 RMS(Int)= 0.00000330 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 ClnCor: largest displacement from symmetrization is 1.27D-03 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03283 0.00007 0.00000 0.00020 0.00020 2.03303 R2 2.62595 -0.00002 0.00000 -0.00031 -0.00031 2.62564 R3 2.62548 0.00029 0.00000 0.00028 0.00028 2.62576 R4 2.03346 -0.00001 0.00000 -0.00003 -0.00003 2.03343 R5 2.02995 -0.00002 0.00000 0.00024 0.00024 2.03019 R6 4.51655 0.00008 0.00000 0.00096 0.00158 4.51813 R7 4.51699 0.00011 0.00000 0.00123 0.00151 4.51850 R8 2.03335 0.00002 0.00000 0.00007 0.00007 2.03342 R9 2.03026 -0.00006 0.00000 -0.00016 -0.00016 2.03010 R10 4.51699 0.00011 0.00000 0.00124 0.00151 4.51850 R11 4.51655 0.00009 0.00000 0.00195 0.00158 4.51813 R12 4.81214 0.00001 0.00000 -0.00136 -0.00255 4.80959 R13 2.03283 0.00007 0.00000 0.00020 0.00020 2.03303 R14 2.62595 -0.00002 0.00000 -0.00039 -0.00031 2.62564 R15 2.62548 0.00028 0.00000 0.00031 0.00028 2.62576 R16 2.03346 -0.00003 0.00000 -0.00003 -0.00003 2.03343 R17 2.02995 -0.00002 0.00000 0.00018 0.00024 2.03019 R18 2.03335 0.00002 0.00000 0.00009 0.00007 2.03342 R19 2.03026 -0.00006 0.00000 -0.00015 -0.00016 2.03010 A1 2.06362 -0.00008 0.00000 -0.00060 -0.00060 2.06302 A2 2.06340 -0.00002 0.00000 -0.00042 -0.00042 2.06298 A3 2.10121 0.00010 0.00000 0.00115 0.00115 2.10236 A4 2.07613 0.00013 0.00000 0.00070 0.00069 2.07683 A5 2.07336 -0.00003 0.00000 0.00119 0.00119 2.07455 A6 1.57890 0.00000 0.00000 0.00045 0.00027 1.57917 A7 1.98648 -0.00003 0.00000 -0.00036 -0.00037 1.98611 A8 1.49574 -0.00002 0.00000 -0.00226 -0.00209 1.49365 A9 2.14299 -0.00005 0.00000 -0.00093 -0.00090 2.14208 A10 0.99426 0.00004 0.00000 0.00061 0.00057 0.99483 A11 2.07686 0.00002 0.00000 0.00020 0.00019 2.07705 A12 2.07254 0.00001 0.00000 0.00132 0.00131 2.07385 A13 1.57874 0.00004 0.00000 0.00077 0.00088 1.57962 A14 1.98592 0.00003 0.00000 0.00113 0.00112 1.98704 A15 1.49799 -0.00011 0.00000 -0.00529 -0.00531 1.49268 A16 2.14248 -0.00004 0.00000 -0.00053 -0.00062 2.14186 A17 0.99448 0.00004 0.00000 0.00052 0.00052 0.99500 A18 1.27238 0.00003 0.00000 0.00100 0.00110 1.27348 A19 2.06362 -0.00008 0.00000 -0.00057 -0.00060 2.06302 A20 2.06340 -0.00001 0.00000 -0.00047 -0.00042 2.06298 A21 2.10121 0.00009 0.00000 0.00120 0.00115 2.10236 A22 1.57890 0.00001 0.00000 0.00013 0.00027 1.57917 A23 2.14299 -0.00005 0.00000 -0.00124 -0.00090 2.14208 A24 2.07613 0.00012 0.00000 0.00080 0.00069 2.07683 A25 2.07336 -0.00004 0.00000 0.00115 0.00119 2.07455 A26 1.98648 -0.00002 0.00000 -0.00037 -0.00037 1.98611 A27 0.99426 0.00003 0.00000 0.00085 0.00057 0.99483 A28 1.57874 0.00004 0.00000 0.00107 0.00088 1.57962 A29 1.49799 -0.00013 0.00000 -0.00557 -0.00531 1.49268 A30 2.14248 -0.00004 0.00000 -0.00090 -0.00062 2.14186 A31 2.07686 0.00004 0.00000 0.00026 0.00019 2.07705 A32 2.07254 0.00001 0.00000 0.00171 0.00131 2.07385 A33 1.98592 0.00002 0.00000 0.00085 0.00112 1.98704 A34 0.99448 0.00005 0.00000 0.00071 0.00052 0.99500 D1 -0.31951 0.00006 0.00000 0.00237 0.00237 -0.31714 D2 -2.87067 -0.00003 0.00000 -0.00028 -0.00028 -2.87095 D3 1.16998 0.00004 0.00000 0.00001 0.00010 1.17008 D4 -3.10499 0.00006 0.00000 0.00207 0.00207 -3.10292 D5 0.62704 -0.00004 0.00000 -0.00058 -0.00058 0.62646 D6 -1.61550 0.00003 0.00000 -0.00030 -0.00020 -1.61570 D7 0.32162 -0.00009 0.00000 -0.00516 -0.00516 0.31646 D8 2.87142 0.00002 0.00000 -0.00001 -0.00001 2.87140 D9 -1.17033 0.00001 0.00000 0.00047 0.00044 -1.16989 D10 3.10714 -0.00010 0.00000 -0.00489 -0.00489 3.10225 D11 -0.62625 0.00001 0.00000 0.00025 0.00025 -0.62599 D12 1.61519 0.00000 0.00000 0.00074 0.00070 1.61590 D13 -1.87529 0.00009 0.00000 0.00093 0.00090 -1.87439 D14 1.82783 -0.00006 0.00000 -0.00189 -0.00192 1.82591 D15 0.06914 0.00002 0.00000 0.00189 0.00161 0.07076 D16 2.03299 -0.00012 0.00000 -0.00285 -0.00238 2.03061 D17 -2.17318 0.00001 0.00000 -0.00211 -0.00164 -2.17482 D18 -0.15430 -0.00005 0.00000 -0.00430 -0.00370 -0.15799 D19 2.03162 -0.00002 0.00000 -0.00169 -0.00163 2.02998 D20 -2.17388 0.00002 0.00000 -0.00134 -0.00134 -2.17522 D21 -0.15425 -0.00005 0.00000 -0.00430 -0.00372 -0.15797 D22 1.87393 0.00001 0.00000 0.00035 0.00031 1.87423 D23 2.24570 0.00000 0.00000 -0.00013 -0.00012 2.24557 D24 -1.83007 0.00012 0.00000 0.00493 0.00489 -1.82517 D25 -1.45830 0.00011 0.00000 0.00446 0.00446 -1.45384 D26 -0.06910 -0.00002 0.00000 -0.00152 -0.00164 -0.07074 D27 0.30267 -0.00003 0.00000 -0.00199 -0.00207 0.30060 D28 -2.03162 0.00002 0.00000 0.00139 0.00163 -2.02998 D29 2.17388 0.00000 0.00000 0.00109 0.00134 2.17522 D30 0.15425 0.00005 0.00000 0.00343 0.00372 0.15797 D31 -2.03299 0.00011 0.00000 0.00237 0.00238 -2.03061 D32 0.15430 0.00005 0.00000 0.00337 0.00370 0.15799 D33 -1.16998 -0.00003 0.00000 -0.00032 -0.00010 -1.17008 D34 0.31951 -0.00007 0.00000 -0.00215 -0.00237 0.31714 D35 2.87067 0.00004 0.00000 0.00059 0.00028 2.87095 D36 1.61550 -0.00003 0.00000 0.00008 0.00020 1.61570 D37 3.10499 -0.00007 0.00000 -0.00175 -0.00207 3.10292 D38 -0.62704 0.00004 0.00000 0.00099 0.00058 -0.62646 D39 1.17033 -0.00001 0.00000 -0.00034 -0.00044 1.16989 D40 -0.32162 0.00011 0.00000 0.00546 0.00516 -0.31646 D41 -2.87142 -0.00003 0.00000 0.00008 0.00001 -2.87140 D42 -1.61519 0.00000 0.00000 -0.00072 -0.00070 -1.61590 D43 -3.10714 0.00013 0.00000 0.00507 0.00489 -3.10225 D44 0.62625 -0.00002 0.00000 -0.00031 -0.00025 0.62599 D45 -0.06914 -0.00002 0.00000 -0.00146 -0.00161 -0.07076 D46 1.87529 -0.00008 0.00000 -0.00127 -0.00090 1.87439 D47 -1.82783 0.00007 0.00000 0.00168 0.00192 -1.82591 D48 0.06910 0.00002 0.00000 0.00190 0.00164 0.07074 D49 -1.87393 -0.00002 0.00000 -0.00044 -0.00031 -1.87423 D50 1.83007 -0.00016 0.00000 -0.00534 -0.00489 1.82517 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.004997 0.001800 NO RMS Displacement 0.001469 0.001200 NO Predicted change in Energy=-4.892754D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.356173 -0.056137 -0.478303 2 1 0 1.854458 -0.984911 -0.693957 3 6 0 0.479048 0.454239 -1.427344 4 1 0 0.537955 0.093474 -2.439398 5 1 0 0.171428 1.480696 -1.350271 6 6 0 1.276767 0.354137 0.846860 7 1 0 1.943489 -0.083298 1.569351 8 1 0 1.016093 1.374628 1.058352 9 6 0 -1.356173 0.056137 0.478303 10 1 0 -1.854458 0.984911 0.693957 11 6 0 -0.479048 -0.454239 1.427344 12 1 0 -0.537955 -0.093474 2.439398 13 1 0 -0.171428 -1.480696 1.350271 14 6 0 -1.276767 -0.354137 -0.846860 15 1 0 -1.943489 0.083298 -1.569351 16 1 0 -1.016093 -1.374628 -1.058352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075833 0.000000 3 C 1.389428 2.121500 0.000000 4 H 2.130201 2.437757 1.076046 0.000000 5 H 2.127394 3.056560 1.074330 1.801368 0.000000 6 C 1.389491 2.121531 2.412131 3.378354 2.705235 7 H 2.130391 2.437908 3.378419 4.251687 3.756391 8 H 2.126981 3.056283 2.704480 3.755559 2.554637 9 C 2.878284 3.572971 2.675446 3.478806 2.776079 10 H 3.572971 4.422959 3.197934 4.041808 2.920426 11 C 2.675446 3.197934 3.145238 4.035588 3.447062 12 H 3.478806 4.041808 4.035588 4.999517 4.164472 13 H 2.776079 2.920426 3.447062 4.164472 4.022477 14 C 2.675258 3.197784 2.018246 2.455554 2.391088 15 H 3.478160 4.041261 2.454883 2.629572 2.544326 16 H 2.775341 2.919714 2.390890 2.545128 3.106171 6 7 8 9 10 6 C 0.000000 7 H 1.076040 0.000000 8 H 1.074282 1.801869 0.000000 9 C 2.675258 3.478160 2.775341 0.000000 10 H 3.197784 4.041261 2.919714 1.075833 0.000000 11 C 2.018246 2.454883 2.390890 1.389428 2.121500 12 H 2.455554 2.629572 2.545128 2.130201 2.437757 13 H 2.391088 2.544326 3.106171 2.127394 3.056560 14 C 3.144975 4.035031 3.446108 1.389491 2.121531 15 H 4.035031 4.998780 4.163110 2.130391 2.437908 16 H 3.446108 4.163110 4.021022 2.126981 3.056283 11 12 13 14 15 11 C 0.000000 12 H 1.076046 0.000000 13 H 1.074330 1.801368 0.000000 14 C 2.412131 3.378354 2.705235 0.000000 15 H 3.378419 4.251687 3.756391 1.076040 0.000000 16 H 2.704480 3.755559 2.554637 1.074282 1.801869 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.356173 -0.056137 -0.478303 2 1 0 1.854458 -0.984911 -0.693957 3 6 0 0.479048 0.454239 -1.427344 4 1 0 0.537955 0.093474 -2.439398 5 1 0 0.171428 1.480696 -1.350271 6 6 0 1.276767 0.354137 0.846860 7 1 0 1.943489 -0.083298 1.569351 8 1 0 1.016093 1.374628 1.058352 9 6 0 -1.356173 0.056137 0.478303 10 1 0 -1.854458 0.984911 0.693957 11 6 0 -0.479048 -0.454239 1.427344 12 1 0 -0.537955 -0.093474 2.439398 13 1 0 -0.171428 -1.480696 1.350271 14 6 0 -1.276767 -0.354137 -0.846860 15 1 0 -1.943489 0.083298 -1.569351 16 1 0 -1.016093 -1.374628 -1.058352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912481 4.0385957 2.4737712 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8131866398 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Chair_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000066 -0.000049 -0.000153 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.619321387 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0017 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 -0.000027391 0.000076831 0.000099013 2 1 0.000018447 0.000008445 -0.000015262 3 6 0.000191930 0.000044833 -0.000069781 4 1 -0.000013156 -0.000007121 0.000021309 5 1 0.000019531 -0.000049348 0.000008566 6 6 0.000106720 -0.000020351 -0.000154619 7 1 0.000018623 0.000074021 -0.000026087 8 1 0.000061328 -0.000027690 0.000077951 9 6 0.000027391 -0.000076831 -0.000099013 10 1 -0.000018447 -0.000008445 0.000015262 11 6 -0.000191930 -0.000044833 0.000069781 12 1 0.000013156 0.000007121 -0.000021309 13 1 -0.000019531 0.000049348 -0.000008566 14 6 -0.000106720 0.000020351 0.000154619 15 1 -0.000018623 -0.000074021 0.000026087 16 1 -0.000061328 0.000027690 -0.000077951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191930 RMS 0.000069883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084895 RMS 0.000035900 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05968 0.00712 0.00760 0.01176 0.01457 Eigenvalues --- 0.01585 0.01634 0.01691 0.02091 0.02166 Eigenvalues --- 0.02514 0.02591 0.03015 0.03414 0.03741 Eigenvalues --- 0.04363 0.04599 0.05083 0.06064 0.06962 Eigenvalues --- 0.07581 0.07860 0.08537 0.09543 0.13200 Eigenvalues --- 0.13532 0.15026 0.17427 0.27717 0.28403 Eigenvalues --- 0.30471 0.34850 0.36584 0.39272 0.40476 Eigenvalues --- 0.40744 0.40846 0.40884 0.41365 0.41976 Eigenvalues --- 0.44779 0.51930 Eigenvectors required to have negative eigenvalues: A30 A34 A9 A10 A16 1 -0.21450 0.21107 -0.21021 0.20818 0.18857 A23 A27 A17 D49 D23 1 0.18680 -0.18654 -0.18526 0.17973 0.17542 RFO step: Lambda0=4.782044750D-09 Lambda=-3.64889544D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00163424 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 ClnCor: largest displacement from symmetrization is 1.48D-03 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03303 0.00000 0.00000 0.00005 0.00005 2.03308 R2 2.62564 -0.00002 0.00000 -0.00021 -0.00021 2.62543 R3 2.62576 -0.00008 0.00000 -0.00062 -0.00062 2.62514 R4 2.03343 -0.00002 0.00000 -0.00006 -0.00006 2.03337 R5 2.03019 -0.00004 0.00000 -0.00013 -0.00013 2.03006 R6 4.51813 0.00008 0.00000 0.00226 0.00278 4.52091 R7 4.51850 0.00008 0.00000 0.00125 0.00179 4.52029 R8 2.03342 -0.00004 0.00000 -0.00005 -0.00005 2.03337 R9 2.03010 -0.00003 0.00000 -0.00011 -0.00011 2.02999 R10 4.51850 0.00007 0.00000 0.00147 0.00179 4.52029 R11 4.51813 0.00007 0.00000 0.00314 0.00278 4.52091 R12 4.80959 0.00002 0.00000 -0.00016 -0.00126 4.80834 R13 2.03303 0.00000 0.00000 0.00005 0.00005 2.03308 R14 2.62564 -0.00002 0.00000 -0.00038 -0.00021 2.62543 R15 2.62576 -0.00008 0.00000 -0.00051 -0.00062 2.62514 R16 2.03343 -0.00002 0.00000 -0.00018 -0.00006 2.03337 R17 2.03019 -0.00004 0.00000 -0.00014 -0.00013 2.03006 R18 2.03342 -0.00004 0.00000 -0.00005 -0.00005 2.03337 R19 2.03010 -0.00003 0.00000 -0.00016 -0.00011 2.02999 A1 2.06302 -0.00002 0.00000 -0.00055 -0.00055 2.06246 A2 2.06298 0.00001 0.00000 -0.00043 -0.00043 2.06255 A3 2.10236 0.00001 0.00000 0.00138 0.00138 2.10374 A4 2.07683 0.00002 0.00000 -0.00017 -0.00017 2.07666 A5 2.07455 -0.00002 0.00000 0.00062 0.00062 2.07517 A6 1.57917 0.00005 0.00000 0.00223 0.00216 1.58133 A7 1.98611 0.00001 0.00000 0.00058 0.00057 1.98668 A8 1.49365 0.00000 0.00000 -0.00199 -0.00197 1.49168 A9 2.14208 -0.00007 0.00000 -0.00236 -0.00230 2.13978 A10 0.99483 0.00007 0.00000 0.00195 0.00191 0.99674 A11 2.07705 0.00000 0.00000 -0.00037 -0.00037 2.07669 A12 2.07385 0.00004 0.00000 0.00236 0.00236 2.07621 A13 1.57962 0.00001 0.00000 -0.00006 0.00011 1.57973 A14 1.98704 -0.00004 0.00000 -0.00147 -0.00148 1.98557 A15 1.49268 0.00005 0.00000 0.00029 0.00023 1.49291 A16 2.14186 -0.00006 0.00000 -0.00146 -0.00159 2.14027 A17 0.99500 0.00006 0.00000 0.00146 0.00147 0.99646 A18 1.27348 0.00005 0.00000 0.00212 0.00232 1.27580 A19 2.06302 -0.00002 0.00000 -0.00047 -0.00055 2.06246 A20 2.06298 0.00000 0.00000 -0.00048 -0.00043 2.06255 A21 2.10236 0.00001 0.00000 0.00138 0.00138 2.10374 A22 1.57917 0.00005 0.00000 0.00204 0.00216 1.58133 A23 2.14208 -0.00006 0.00000 -0.00266 -0.00230 2.13978 A24 2.07683 0.00003 0.00000 0.00011 -0.00017 2.07666 A25 2.07455 -0.00002 0.00000 0.00063 0.00062 2.07517 A26 1.98611 0.00001 0.00000 0.00038 0.00057 1.98668 A27 0.99483 0.00006 0.00000 0.00220 0.00191 0.99674 A28 1.57962 0.00001 0.00000 0.00034 0.00011 1.57973 A29 1.49268 0.00006 0.00000 0.00018 0.00023 1.49291 A30 2.14186 -0.00007 0.00000 -0.00161 -0.00159 2.14027 A31 2.07705 0.00000 0.00000 -0.00058 -0.00037 2.07669 A32 2.07385 0.00004 0.00000 0.00225 0.00236 2.07621 A33 1.98704 -0.00004 0.00000 -0.00127 -0.00148 1.98557 A34 0.99500 0.00007 0.00000 0.00150 0.00147 0.99646 D1 -0.31714 0.00000 0.00000 0.00200 0.00200 -0.31514 D2 -2.87095 -0.00002 0.00000 -0.00007 -0.00007 -2.87101 D3 1.17008 0.00003 0.00000 0.00097 0.00095 1.17103 D4 -3.10292 0.00001 0.00000 0.00085 0.00085 -3.10207 D5 0.62646 -0.00002 0.00000 -0.00121 -0.00121 0.62525 D6 -1.61570 0.00004 0.00000 -0.00018 -0.00020 -1.61590 D7 0.31646 0.00002 0.00000 -0.00156 -0.00156 0.31490 D8 2.87140 0.00000 0.00000 -0.00109 -0.00109 2.87032 D9 -1.16989 -0.00005 0.00000 -0.00187 -0.00190 -1.17179 D10 3.10225 0.00001 0.00000 -0.00044 -0.00044 3.10181 D11 -0.62599 0.00000 0.00000 0.00003 0.00003 -0.62596 D12 1.61590 -0.00006 0.00000 -0.00075 -0.00078 1.61512 D13 -1.87439 0.00001 0.00000 0.00005 0.00005 -1.87434 D14 1.82591 -0.00002 0.00000 -0.00167 -0.00167 1.82424 D15 0.07076 0.00001 0.00000 0.00187 0.00181 0.07257 D16 2.03061 -0.00004 0.00000 -0.00285 -0.00277 2.02783 D17 -2.17482 -0.00002 0.00000 -0.00314 -0.00306 -2.17788 D18 -0.15799 -0.00002 0.00000 -0.00431 -0.00420 -0.16219 D19 2.02998 0.00000 0.00000 -0.00198 -0.00190 2.02808 D20 -2.17522 0.00000 0.00000 -0.00260 -0.00229 -2.17751 D21 -0.15797 -0.00002 0.00000 -0.00438 -0.00426 -0.16224 D22 1.87423 -0.00001 0.00000 -0.00093 -0.00091 1.87332 D23 2.24557 -0.00002 0.00000 -0.00197 -0.00198 2.24359 D24 -1.82517 -0.00001 0.00000 -0.00021 -0.00019 -1.82537 D25 -1.45384 -0.00003 0.00000 -0.00126 -0.00126 -1.45510 D26 -0.07074 -0.00001 0.00000 -0.00174 -0.00187 -0.07261 D27 0.30060 -0.00002 0.00000 -0.00279 -0.00294 0.29766 D28 -2.02998 -0.00001 0.00000 0.00169 0.00190 -2.02808 D29 2.17522 -0.00001 0.00000 0.00206 0.00229 2.17751 D30 0.15797 0.00002 0.00000 0.00397 0.00426 0.16224 D31 -2.03061 0.00003 0.00000 0.00268 0.00277 -2.02783 D32 0.15799 0.00002 0.00000 0.00386 0.00420 0.16219 D33 -1.17008 -0.00002 0.00000 -0.00119 -0.00095 -1.17103 D34 0.31714 -0.00002 0.00000 -0.00183 -0.00200 0.31514 D35 2.87095 0.00002 0.00000 0.00035 0.00007 2.87101 D36 1.61570 -0.00003 0.00000 0.00004 0.00020 1.61590 D37 3.10292 -0.00002 0.00000 -0.00060 -0.00085 3.10207 D38 -0.62646 0.00002 0.00000 0.00158 0.00121 -0.62525 D39 1.16989 0.00005 0.00000 0.00203 0.00190 1.17179 D40 -0.31646 -0.00002 0.00000 0.00162 0.00156 -0.31490 D41 -2.87140 -0.00001 0.00000 0.00132 0.00109 -2.87032 D42 -1.61590 0.00006 0.00000 0.00080 0.00078 -1.61512 D43 -3.10225 -0.00001 0.00000 0.00039 0.00044 -3.10181 D44 0.62599 0.00000 0.00000 0.00008 -0.00003 0.62596 D45 -0.07076 -0.00001 0.00000 -0.00166 -0.00181 -0.07257 D46 1.87439 0.00000 0.00000 -0.00036 -0.00005 1.87434 D47 -1.82591 0.00004 0.00000 0.00161 0.00167 -1.82424 D48 0.07074 0.00001 0.00000 0.00193 0.00187 0.07261 D49 -1.87423 0.00002 0.00000 0.00075 0.00091 -1.87332 D50 1.82517 0.00002 0.00000 0.00031 0.00019 1.82537 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005466 0.001800 NO RMS Displacement 0.001642 0.001200 NO Predicted change in Energy=-1.784507D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357178 -0.055427 -0.477999 2 1 0 1.856334 -0.983729 -0.693805 3 6 0 0.480233 0.453937 -1.427587 4 1 0 0.539118 0.091738 -2.439094 5 1 0 0.171063 1.479915 -1.351286 6 6 0 1.278788 0.354591 0.846958 7 1 0 1.945933 -0.083424 1.568666 8 1 0 1.018418 1.374516 1.061244 9 6 0 -1.357178 0.055427 0.477999 10 1 0 -1.856334 0.983729 0.693805 11 6 0 -0.480233 -0.453937 1.427587 12 1 0 -0.539118 -0.091738 2.439094 13 1 0 -0.171063 -1.479915 1.351286 14 6 0 -1.278788 -0.354591 -0.846958 15 1 0 -1.945933 0.083424 -1.568666 16 1 0 -1.018418 -1.374516 -1.061244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075859 0.000000 3 C 1.389317 2.121078 0.000000 4 H 2.129971 2.436744 1.076012 0.000000 5 H 2.127622 3.056462 1.074262 1.801618 0.000000 6 C 1.389162 2.120993 2.412699 3.378512 2.706600 7 H 2.129848 2.436668 3.378545 4.251112 3.757701 8 H 2.128089 3.056733 2.707654 3.758672 2.559183 9 C 2.879922 3.574860 2.676966 3.479467 2.776863 10 H 3.574860 4.424957 3.200082 4.043376 2.922145 11 C 2.676966 3.200082 3.146228 4.035847 3.447623 12 H 3.479467 4.043376 4.035847 4.999298 4.164304 13 H 2.776863 2.922145 3.447623 4.164304 4.022628 14 C 2.678423 3.201290 2.021139 2.457415 2.392034 15 H 3.481290 4.044927 2.458346 2.633096 2.545410 16 H 2.779141 2.924367 2.392363 2.544462 3.105924 6 7 8 9 10 6 C 0.000000 7 H 1.076012 0.000000 8 H 1.074224 1.800930 0.000000 9 C 2.678423 3.481290 2.779141 0.000000 10 H 3.201290 4.044927 2.924367 1.075859 0.000000 11 C 2.021139 2.458346 2.392363 1.389317 2.121078 12 H 2.457415 2.633096 2.544462 2.129971 2.436744 13 H 2.392034 2.545410 3.105924 2.127622 3.056462 14 C 3.148569 4.038267 3.450826 1.389162 2.120993 15 H 4.038267 5.001732 4.167820 2.129848 2.436668 16 H 3.450826 4.167820 4.026268 2.128089 3.056733 11 12 13 14 15 11 C 0.000000 12 H 1.076012 0.000000 13 H 1.074262 1.801618 0.000000 14 C 2.412699 3.378512 2.706600 0.000000 15 H 3.378545 4.251112 3.757701 1.076012 0.000000 16 H 2.707654 3.758672 2.559183 1.074224 1.800930 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357178 -0.055427 -0.477999 2 1 0 1.856334 -0.983729 -0.693805 3 6 0 0.480233 0.453937 -1.427587 4 1 0 0.539118 0.091738 -2.439094 5 1 0 0.171063 1.479915 -1.351286 6 6 0 1.278788 0.354591 0.846958 7 1 0 1.945933 -0.083424 1.568666 8 1 0 1.018418 1.374516 1.061244 9 6 0 -1.357178 0.055427 0.477999 10 1 0 -1.856334 0.983729 0.693805 11 6 0 -0.480233 -0.453937 1.427587 12 1 0 -0.539118 -0.091738 2.439094 13 1 0 -0.171063 -1.479915 1.351286 14 6 0 -1.278788 -0.354591 -0.846958 15 1 0 -1.945933 0.083424 -1.568666 16 1 0 -1.018418 -1.374516 -1.061244 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899525 4.0314057 2.4702131 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7255770174 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.95D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Chair_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000074 0.000042 -0.000019 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.619321156 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0017 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 -0.000200804 -0.000014752 -0.000108897 2 1 0.000005597 0.000000987 0.000009406 3 6 -0.000029073 0.000046386 -0.000038226 4 1 -0.000001705 0.000046635 -0.000002438 5 1 0.000057564 -0.000014315 0.000002034 6 6 -0.000050142 0.000039052 0.000156348 7 1 -0.000036723 -0.000056701 0.000009367 8 1 -0.000047983 0.000029867 -0.000156634 9 6 0.000200804 0.000014752 0.000108897 10 1 -0.000005597 -0.000000987 -0.000009406 11 6 0.000029073 -0.000046386 0.000038226 12 1 0.000001705 -0.000046635 0.000002438 13 1 -0.000057564 0.000014315 -0.000002034 14 6 0.000050142 -0.000039052 -0.000156348 15 1 0.000036723 0.000056701 -0.000009367 16 1 0.000047983 -0.000029867 0.000156634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200804 RMS 0.000071748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117645 RMS 0.000046792 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05967 0.00339 0.00730 0.01189 0.01453 Eigenvalues --- 0.01575 0.01635 0.01693 0.02095 0.02173 Eigenvalues --- 0.02514 0.02674 0.03007 0.03390 0.03742 Eigenvalues --- 0.04457 0.05030 0.05193 0.06379 0.07400 Eigenvalues --- 0.07696 0.07867 0.08593 0.09547 0.13209 Eigenvalues --- 0.13593 0.15029 0.17497 0.27722 0.28440 Eigenvalues --- 0.30486 0.34849 0.36581 0.39272 0.40476 Eigenvalues --- 0.40745 0.40846 0.40884 0.41398 0.41977 Eigenvalues --- 0.44858 0.51937 Eigenvectors required to have negative eigenvalues: A30 A34 A9 A10 A16 1 -0.21259 0.20930 -0.20696 0.20568 0.19010 A23 A27 A17 D49 D23 1 0.18974 -0.18864 -0.18648 0.17929 0.17809 RFO step: Lambda0=3.510234981D-09 Lambda=-2.55350823D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089266 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 4.50D-04 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R2 2.62543 -0.00011 0.00000 -0.00013 -0.00013 2.62530 R3 2.62514 0.00006 0.00000 0.00023 0.00023 2.62537 R4 2.03337 -0.00001 0.00000 -0.00001 -0.00001 2.03336 R5 2.03006 -0.00007 0.00000 -0.00005 -0.00005 2.03001 R6 4.52091 -0.00003 0.00000 -0.00023 -0.00060 4.52031 R7 4.52029 -0.00003 0.00000 -0.00008 -0.00022 4.52007 R8 2.03337 0.00001 0.00000 -0.00002 -0.00002 2.03335 R9 2.02999 -0.00002 0.00000 -0.00001 -0.00001 2.02998 R10 4.52029 -0.00002 0.00000 -0.00014 -0.00022 4.52007 R11 4.52091 -0.00004 0.00000 -0.00076 -0.00060 4.52031 R12 4.80834 0.00002 0.00000 0.00065 0.00107 4.80941 R13 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R14 2.62543 -0.00012 0.00000 -0.00007 -0.00013 2.62530 R15 2.62514 0.00006 0.00000 0.00018 0.00023 2.62537 R16 2.03337 -0.00003 0.00000 0.00000 -0.00001 2.03336 R17 2.03006 -0.00006 0.00000 -0.00003 -0.00005 2.03001 R18 2.03337 0.00001 0.00000 -0.00002 -0.00002 2.03335 R19 2.02999 -0.00002 0.00000 0.00002 -0.00001 2.02998 A1 2.06246 0.00000 0.00000 0.00018 0.00018 2.06264 A2 2.06255 -0.00004 0.00000 0.00006 0.00006 2.06261 A3 2.10374 0.00005 0.00000 -0.00012 -0.00012 2.10362 A4 2.07666 0.00003 0.00000 0.00020 0.00020 2.07686 A5 2.07517 0.00000 0.00000 0.00023 0.00023 2.07540 A6 1.58133 -0.00011 0.00000 -0.00170 -0.00169 1.57964 A7 1.98668 -0.00003 0.00000 -0.00045 -0.00045 1.98623 A8 1.49168 0.00003 0.00000 0.00088 0.00085 1.49253 A9 2.13978 0.00009 0.00000 0.00101 0.00103 2.14081 A10 0.99674 -0.00008 0.00000 -0.00089 -0.00088 0.99586 A11 2.07669 0.00001 0.00000 0.00008 0.00008 2.07676 A12 2.07621 -0.00008 0.00000 -0.00122 -0.00122 2.07499 A13 1.57973 0.00003 0.00000 0.00039 0.00037 1.58010 A14 1.98557 0.00006 0.00000 0.00093 0.00093 1.98650 A15 1.49291 -0.00006 0.00000 -0.00064 -0.00063 1.49229 A16 2.14027 0.00005 0.00000 0.00071 0.00073 2.14100 A17 0.99646 -0.00006 0.00000 -0.00072 -0.00071 0.99575 A18 1.27580 -0.00007 0.00000 -0.00100 -0.00103 1.27477 A19 2.06246 0.00001 0.00000 0.00016 0.00018 2.06264 A20 2.06255 -0.00004 0.00000 0.00008 0.00006 2.06261 A21 2.10374 0.00004 0.00000 -0.00013 -0.00012 2.10362 A22 1.58133 -0.00011 0.00000 -0.00166 -0.00169 1.57964 A23 2.13978 0.00009 0.00000 0.00117 0.00103 2.14081 A24 2.07666 0.00002 0.00000 0.00012 0.00020 2.07686 A25 2.07517 0.00000 0.00000 0.00022 0.00023 2.07540 A26 1.98668 -0.00002 0.00000 -0.00039 -0.00045 1.98623 A27 0.99674 -0.00007 0.00000 -0.00100 -0.00088 0.99586 A28 1.57973 0.00003 0.00000 0.00029 0.00037 1.58010 A29 1.49291 -0.00008 0.00000 -0.00057 -0.00063 1.49229 A30 2.14027 0.00006 0.00000 0.00086 0.00073 2.14100 A31 2.07669 0.00001 0.00000 0.00008 0.00008 2.07676 A32 2.07621 -0.00008 0.00000 -0.00125 -0.00122 2.07499 A33 1.98557 0.00006 0.00000 0.00089 0.00093 1.98650 A34 0.99646 -0.00008 0.00000 -0.00082 -0.00071 0.99575 D1 -0.31514 0.00003 0.00000 0.00029 0.00029 -0.31485 D2 -2.87101 0.00004 0.00000 0.00048 0.00048 -2.87053 D3 1.17103 0.00000 0.00000 0.00035 0.00032 1.17135 D4 -3.10207 0.00000 0.00000 -0.00011 -0.00011 -3.10218 D5 0.62525 0.00001 0.00000 0.00008 0.00008 0.62532 D6 -1.61590 -0.00002 0.00000 -0.00006 -0.00009 -1.61598 D7 0.31490 -0.00001 0.00000 0.00023 0.00023 0.31513 D8 2.87032 0.00001 0.00000 0.00014 0.00014 2.87046 D9 -1.17179 0.00005 0.00000 0.00074 0.00074 -1.17105 D10 3.10181 0.00003 0.00000 0.00066 0.00065 3.10247 D11 -0.62596 0.00004 0.00000 0.00057 0.00057 -0.62539 D12 1.61512 0.00008 0.00000 0.00117 0.00117 1.61629 D13 -1.87434 0.00006 0.00000 0.00082 0.00082 -1.87352 D14 1.82424 0.00005 0.00000 0.00081 0.00081 1.82504 D15 0.07257 -0.00002 0.00000 -0.00059 -0.00057 0.07200 D16 2.02783 0.00000 0.00000 0.00077 0.00073 2.02857 D17 -2.17788 0.00004 0.00000 0.00108 0.00105 -2.17683 D18 -0.16219 0.00004 0.00000 0.00135 0.00130 -0.16090 D19 2.02808 0.00000 0.00000 0.00040 0.00039 2.02847 D20 -2.17751 0.00000 0.00000 0.00048 0.00046 -2.17705 D21 -0.16224 0.00004 0.00000 0.00136 0.00133 -0.16091 D22 1.87332 0.00003 0.00000 0.00063 0.00063 1.87395 D23 2.24359 0.00004 0.00000 0.00098 0.00097 2.24456 D24 -1.82537 0.00003 0.00000 0.00032 0.00032 -1.82505 D25 -1.45510 0.00004 0.00000 0.00066 0.00066 -1.45444 D26 -0.07261 0.00002 0.00000 0.00056 0.00059 -0.07202 D27 0.29766 0.00003 0.00000 0.00091 0.00093 0.29859 D28 -2.02808 0.00001 0.00000 -0.00035 -0.00039 -2.02847 D29 2.17751 0.00001 0.00000 -0.00041 -0.00046 2.17705 D30 0.16224 -0.00004 0.00000 -0.00127 -0.00133 0.16091 D31 -2.02783 0.00001 0.00000 -0.00074 -0.00073 -2.02857 D32 0.16219 -0.00003 0.00000 -0.00123 -0.00130 0.16090 D33 -1.17103 0.00000 0.00000 -0.00021 -0.00032 -1.17135 D34 0.31514 -0.00002 0.00000 -0.00032 -0.00029 0.31485 D35 2.87101 -0.00003 0.00000 -0.00056 -0.00048 2.87053 D36 1.61590 0.00002 0.00000 0.00016 0.00009 1.61598 D37 3.10207 0.00000 0.00000 0.00004 0.00011 3.10218 D38 -0.62525 -0.00001 0.00000 -0.00020 -0.00008 -0.62532 D39 1.17179 -0.00006 0.00000 -0.00079 -0.00074 1.17105 D40 -0.31490 0.00001 0.00000 -0.00030 -0.00023 -0.31513 D41 -2.87032 0.00000 0.00000 -0.00008 -0.00014 -2.87046 D42 -1.61512 -0.00009 0.00000 -0.00117 -0.00117 -1.61629 D43 -3.10181 -0.00002 0.00000 -0.00068 -0.00065 -3.10247 D44 0.62596 -0.00003 0.00000 -0.00046 -0.00057 0.62539 D45 -0.07257 0.00002 0.00000 0.00053 0.00057 -0.07200 D46 1.87434 -0.00007 0.00000 -0.00070 -0.00082 1.87352 D47 -1.82424 -0.00006 0.00000 -0.00077 -0.00081 -1.82504 D48 0.07261 -0.00002 0.00000 -0.00061 -0.00059 0.07202 D49 -1.87332 -0.00005 0.00000 -0.00063 -0.00063 -1.87395 D50 1.82537 -0.00004 0.00000 -0.00022 -0.00032 1.82505 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.002691 0.001800 NO RMS Displacement 0.000900 0.001200 YES Predicted change in Energy=-1.269211D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.356258 -0.055634 -0.478224 2 1 0 1.855281 -0.984017 -0.693996 3 6 0 0.479988 0.454395 -1.427978 4 1 0 0.538886 0.092513 -2.439595 5 1 0 0.171363 1.480524 -1.351873 6 6 0 1.277559 0.354374 0.846848 7 1 0 1.944511 -0.083603 1.568741 8 1 0 1.017111 1.374547 1.059820 9 6 0 -1.356258 0.055634 0.478224 10 1 0 -1.855281 0.984017 0.693996 11 6 0 -0.479988 -0.454395 1.427978 12 1 0 -0.538886 -0.092513 2.439595 13 1 0 -0.171363 -1.480524 1.351873 14 6 0 -1.277559 -0.354374 -0.846848 15 1 0 -1.944511 0.083603 -1.568741 16 1 0 -1.017111 -1.374547 -1.059820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389249 2.121130 0.000000 4 H 2.130029 2.436992 1.076009 0.000000 5 H 2.127680 3.056526 1.074236 1.801329 0.000000 6 C 1.389286 2.121145 2.412667 3.378597 2.706707 7 H 2.129997 2.436942 3.378550 4.251300 3.757730 8 H 2.127444 3.056342 2.706348 3.757421 2.557887 9 C 2.878353 3.573368 2.676643 3.479453 2.777264 10 H 3.573368 4.423568 3.199493 4.043044 2.922223 11 C 2.676643 3.199493 3.147053 4.036748 3.449021 12 H 3.479453 4.043044 4.036748 5.000232 4.165829 13 H 2.777264 2.922223 3.449021 4.165829 4.024365 14 C 2.676214 3.199141 2.020096 2.456831 2.391919 15 H 3.479036 4.042699 2.456725 2.631678 2.544670 16 H 2.776809 2.921811 2.392044 2.545028 3.106316 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074218 1.801464 0.000000 9 C 2.676214 3.479036 2.776809 0.000000 10 H 3.199141 4.042699 2.921811 1.075861 0.000000 11 C 2.020096 2.456725 2.392044 1.389249 2.121130 12 H 2.456831 2.631678 2.545028 2.130029 2.436992 13 H 2.391919 2.544670 3.106316 2.127680 3.056526 14 C 3.146356 4.036103 3.448197 1.389286 2.121145 15 H 4.036103 4.999625 4.164982 2.129997 2.436942 16 H 3.448197 4.164982 4.023488 2.127444 3.056342 11 12 13 14 15 11 C 0.000000 12 H 1.076009 0.000000 13 H 1.074236 1.801329 0.000000 14 C 2.412667 3.378597 2.706707 0.000000 15 H 3.378550 4.251300 3.757730 1.076001 0.000000 16 H 2.706348 3.757421 2.557887 1.074218 1.801464 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.356258 -0.055634 -0.478224 2 1 0 1.855281 -0.984017 -0.693996 3 6 0 0.479988 0.454395 -1.427978 4 1 0 0.538886 0.092513 -2.439595 5 1 0 0.171363 1.480524 -1.351873 6 6 0 1.277559 0.354374 0.846848 7 1 0 1.944511 -0.083603 1.568741 8 1 0 1.017111 1.374547 1.059820 9 6 0 -1.356258 0.055634 0.478224 10 1 0 -1.855281 0.984017 0.693996 11 6 0 -0.479988 -0.454395 1.427978 12 1 0 -0.538886 -0.092513 2.439595 13 1 0 -0.171363 -1.480524 1.351873 14 6 0 -1.277559 -0.354374 -0.846848 15 1 0 -1.944511 0.083603 -1.568741 16 1 0 -1.017111 -1.374547 -1.059820 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898457 4.0351504 2.4718102 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7658031441 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Chair_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000046 -0.000015 -0.000010 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.619322218 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0017 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 0.000100054 0.000016301 0.000001500 2 1 -0.000015788 -0.000003491 -0.000000301 3 6 -0.000031973 -0.000025832 -0.000013886 4 1 0.000009792 0.000002484 0.000004125 5 1 0.000031901 0.000007141 0.000054957 6 6 0.000036617 -0.000015365 -0.000025763 7 1 0.000006341 0.000019626 0.000004544 8 1 -0.000011171 0.000016043 -0.000011330 9 6 -0.000100054 -0.000016301 -0.000001500 10 1 0.000015788 0.000003491 0.000000301 11 6 0.000031973 0.000025832 0.000013886 12 1 -0.000009792 -0.000002484 -0.000004125 13 1 -0.000031901 -0.000007141 -0.000054957 14 6 -0.000036617 0.000015365 0.000025763 15 1 -0.000006341 -0.000019626 -0.000004544 16 1 0.000011171 -0.000016043 0.000011330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100054 RMS 0.000028743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037099 RMS 0.000017000 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05964 0.00537 0.00772 0.01220 0.01466 Eigenvalues --- 0.01531 0.01631 0.01694 0.02104 0.02176 Eigenvalues --- 0.02518 0.02819 0.03009 0.03378 0.03742 Eigenvalues --- 0.04462 0.05049 0.05292 0.06538 0.07551 Eigenvalues --- 0.07858 0.08327 0.09430 0.09707 0.13211 Eigenvalues --- 0.13740 0.15037 0.18310 0.27722 0.28428 Eigenvalues --- 0.30479 0.34851 0.36582 0.39272 0.40476 Eigenvalues --- 0.40745 0.40846 0.40885 0.41509 0.41976 Eigenvalues --- 0.44892 0.52010 Eigenvectors required to have negative eigenvalues: A30 A34 A9 A10 A16 1 -0.21072 0.20746 -0.20534 0.20394 0.19187 A23 A27 A17 D23 D49 1 0.19142 -0.19042 -0.18830 0.18004 0.17725 RFO step: Lambda0=9.323347303D-11 Lambda=-8.64252210D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083886 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000039 ClnCor: largest displacement from symmetrization is 1.11D-03 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 -0.00004 -0.00004 2.03304 R2 2.62530 0.00000 0.00000 0.00026 0.00026 2.62556 R3 2.62537 -0.00003 0.00000 0.00004 0.00004 2.62541 R4 2.03336 0.00000 0.00000 -0.00002 -0.00002 2.03335 R5 2.03001 0.00001 0.00000 0.00006 0.00006 2.03007 R6 4.52031 0.00002 0.00000 -0.00072 0.00008 4.52039 R7 4.52007 0.00002 0.00000 -0.00025 0.00004 4.52011 R8 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R9 2.02998 0.00002 0.00000 0.00010 0.00010 2.03007 R10 4.52007 0.00002 0.00000 -0.00027 0.00004 4.52011 R11 4.52031 0.00002 0.00000 0.00035 0.00008 4.52039 R12 4.80941 0.00001 0.00000 0.00286 0.00200 4.81140 R13 2.03308 0.00000 0.00000 -0.00004 -0.00004 2.03304 R14 2.62530 0.00000 0.00000 0.00014 0.00026 2.62556 R15 2.62537 -0.00003 0.00000 0.00019 0.00004 2.62541 R16 2.03336 -0.00001 0.00000 0.00000 -0.00002 2.03335 R17 2.03001 0.00001 0.00000 -0.00001 0.00006 2.03007 R18 2.03335 0.00000 0.00000 -0.00001 -0.00002 2.03333 R19 2.02998 0.00002 0.00000 0.00005 0.00010 2.03007 A1 2.06264 0.00001 0.00000 0.00040 0.00040 2.06304 A2 2.06261 0.00002 0.00000 0.00056 0.00056 2.06317 A3 2.10362 -0.00004 0.00000 -0.00121 -0.00121 2.10241 A4 2.07686 -0.00001 0.00000 0.00033 0.00033 2.07719 A5 2.07540 -0.00001 0.00000 -0.00108 -0.00108 2.07432 A6 1.57964 0.00003 0.00000 0.00000 -0.00013 1.57951 A7 1.98623 0.00001 0.00000 0.00026 0.00026 1.98649 A8 1.49253 0.00000 0.00000 0.00085 0.00101 1.49354 A9 2.14081 -0.00002 0.00000 0.00027 0.00025 2.14106 A10 0.99586 0.00002 0.00000 -0.00003 -0.00004 0.99582 A11 2.07676 -0.00001 0.00000 0.00054 0.00054 2.07730 A12 2.07499 0.00002 0.00000 -0.00093 -0.00093 2.07406 A13 1.58010 -0.00001 0.00000 -0.00065 -0.00059 1.57951 A14 1.98650 -0.00001 0.00000 0.00029 0.00029 1.98679 A15 1.49229 0.00003 0.00000 0.00085 0.00085 1.49313 A16 2.14100 -0.00002 0.00000 0.00031 0.00025 2.14125 A17 0.99575 0.00002 0.00000 -0.00004 -0.00006 0.99570 A18 1.27477 0.00001 0.00000 -0.00092 -0.00086 1.27391 A19 2.06264 0.00001 0.00000 0.00042 0.00040 2.06304 A20 2.06261 0.00002 0.00000 0.00047 0.00056 2.06317 A21 2.10362 -0.00004 0.00000 -0.00109 -0.00121 2.10241 A22 1.57964 0.00003 0.00000 -0.00022 -0.00013 1.57951 A23 2.14081 -0.00002 0.00000 -0.00008 0.00025 2.14106 A24 2.07686 -0.00001 0.00000 0.00048 0.00033 2.07719 A25 2.07540 -0.00001 0.00000 -0.00110 -0.00108 2.07432 A26 1.98623 0.00001 0.00000 0.00023 0.00026 1.98649 A27 0.99586 0.00002 0.00000 0.00023 -0.00004 0.99582 A28 1.58010 -0.00001 0.00000 -0.00045 -0.00059 1.57951 A29 1.49229 0.00003 0.00000 0.00090 0.00085 1.49313 A30 2.14100 -0.00002 0.00000 -0.00007 0.00025 2.14125 A31 2.07676 -0.00001 0.00000 0.00042 0.00054 2.07730 A32 2.07499 0.00002 0.00000 -0.00069 -0.00093 2.07406 A33 1.98650 -0.00001 0.00000 0.00021 0.00029 1.98679 A34 0.99575 0.00002 0.00000 0.00018 -0.00006 0.99570 D1 -0.31485 -0.00002 0.00000 -0.00121 -0.00121 -0.31606 D2 -2.87053 -0.00001 0.00000 -0.00040 -0.00040 -2.87093 D3 1.17135 0.00000 0.00000 -0.00025 -0.00013 1.17122 D4 -3.10218 0.00000 0.00000 -0.00052 -0.00052 -3.10270 D5 0.62532 0.00001 0.00000 0.00028 0.00028 0.62561 D6 -1.61598 0.00001 0.00000 0.00044 0.00055 -1.61543 D7 0.31513 0.00001 0.00000 0.00051 0.00051 0.31564 D8 2.87046 0.00001 0.00000 0.00042 0.00042 2.87087 D9 -1.17105 -0.00002 0.00000 -0.00008 -0.00011 -1.17116 D10 3.10247 -0.00001 0.00000 -0.00021 -0.00021 3.10226 D11 -0.62539 -0.00001 0.00000 -0.00030 -0.00030 -0.62569 D12 1.61629 -0.00003 0.00000 -0.00080 -0.00083 1.61546 D13 -1.87352 -0.00003 0.00000 -0.00054 -0.00053 -1.87404 D14 1.82504 -0.00001 0.00000 0.00017 0.00019 1.82523 D15 0.07200 -0.00001 0.00000 -0.00129 -0.00148 0.07052 D16 2.02857 0.00002 0.00000 0.00169 0.00197 2.03054 D17 -2.17683 0.00001 0.00000 0.00200 0.00228 -2.17455 D18 -0.16090 0.00002 0.00000 0.00294 0.00334 -0.15756 D19 2.02847 0.00003 0.00000 0.00170 0.00180 2.03027 D20 -2.17705 0.00002 0.00000 0.00213 0.00236 -2.17469 D21 -0.16091 0.00002 0.00000 0.00298 0.00334 -0.15758 D22 1.87395 -0.00001 0.00000 0.00003 -0.00001 1.87394 D23 2.24456 -0.00001 0.00000 0.00058 0.00058 2.24514 D24 -1.82505 0.00000 0.00000 0.00004 0.00001 -1.82504 D25 -1.45444 0.00000 0.00000 0.00060 0.00059 -1.45384 D26 -0.07202 0.00001 0.00000 0.00155 0.00148 -0.07054 D27 0.29859 0.00001 0.00000 0.00211 0.00206 0.30066 D28 -2.02847 -0.00003 0.00000 -0.00194 -0.00180 -2.03027 D29 2.17705 -0.00002 0.00000 -0.00251 -0.00236 2.17469 D30 0.16091 -0.00002 0.00000 -0.00350 -0.00334 0.15758 D31 -2.02857 -0.00002 0.00000 -0.00192 -0.00197 -2.03054 D32 0.16090 -0.00002 0.00000 -0.00354 -0.00334 0.15756 D33 -1.17135 0.00001 0.00000 -0.00014 0.00013 -1.17122 D34 0.31485 0.00002 0.00000 0.00124 0.00121 0.31606 D35 2.87053 0.00001 0.00000 0.00060 0.00040 2.87093 D36 1.61598 -0.00001 0.00000 -0.00069 -0.00055 1.61543 D37 3.10218 0.00000 0.00000 0.00069 0.00052 3.10270 D38 -0.62532 -0.00001 0.00000 0.00005 -0.00028 -0.62561 D39 1.17105 0.00002 0.00000 0.00028 0.00011 1.17116 D40 -0.31513 -0.00001 0.00000 -0.00048 -0.00051 -0.31564 D41 -2.87046 -0.00001 0.00000 -0.00044 -0.00042 -2.87087 D42 -1.61629 0.00004 0.00000 0.00084 0.00083 -1.61546 D43 -3.10247 0.00001 0.00000 0.00007 0.00021 -3.10226 D44 0.62539 0.00001 0.00000 0.00012 0.00030 0.62569 D45 -0.07200 0.00001 0.00000 0.00158 0.00148 -0.07052 D46 1.87352 0.00003 0.00000 0.00019 0.00053 1.87404 D47 -1.82504 0.00001 0.00000 -0.00030 -0.00019 -1.82523 D48 0.07202 -0.00001 0.00000 -0.00132 -0.00148 0.07054 D49 -1.87395 0.00001 0.00000 0.00002 0.00001 -1.87394 D50 1.82505 0.00000 0.00000 -0.00002 -0.00001 1.82504 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003489 0.001800 NO RMS Displacement 0.000865 0.001200 YES Predicted change in Energy=-3.930082D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357024 -0.056177 -0.478382 2 1 0 1.855832 -0.984660 -0.694109 3 6 0 0.479996 0.454030 -1.427541 4 1 0 0.538436 0.093083 -2.439509 5 1 0 0.172035 1.480289 -1.350100 6 6 0 1.277717 0.354377 0.846506 7 1 0 1.944270 -0.082789 1.569245 8 1 0 1.016925 1.374829 1.057974 9 6 0 -1.357024 0.056177 0.478382 10 1 0 -1.855832 0.984660 0.694109 11 6 0 -0.479996 -0.454030 1.427541 12 1 0 -0.538436 -0.093083 2.439509 13 1 0 -0.172035 -1.480289 1.350100 14 6 0 -1.277717 -0.354377 -0.846506 15 1 0 -1.944270 0.082789 -1.569245 16 1 0 -1.016925 -1.374829 -1.057974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075839 0.000000 3 C 1.389385 2.121480 0.000000 4 H 2.130348 2.437927 1.076001 0.000000 5 H 2.127162 3.056383 1.074265 1.801500 0.000000 6 C 1.389307 2.121493 2.411966 3.378270 2.704679 7 H 2.130339 2.438025 3.378313 4.251754 3.755876 8 H 2.126931 3.056264 2.704431 3.755558 2.554169 9 C 2.879944 3.574986 2.676840 3.479687 2.776592 10 H 3.574986 4.425135 3.199852 4.043141 2.921760 11 C 2.676840 3.199852 3.146052 4.036163 3.447031 12 H 3.479687 4.043141 4.036163 4.999913 4.164301 13 H 2.776592 2.921760 3.447031 4.164301 4.021752 14 C 2.676994 3.199939 2.020068 2.456886 2.391942 15 H 3.479632 4.043030 2.456617 2.630835 2.545541 16 H 2.776762 2.921877 2.392086 2.546086 3.106552 6 7 8 9 10 6 C 0.000000 7 H 1.075992 0.000000 8 H 1.074269 1.801670 0.000000 9 C 2.676994 3.479632 2.776762 0.000000 10 H 3.199939 4.043030 2.921877 1.075839 0.000000 11 C 2.020068 2.456617 2.392086 1.389385 2.121480 12 H 2.456886 2.630835 2.546086 2.130348 2.437927 13 H 2.391942 2.545541 3.106552 2.127162 3.056383 14 C 3.146246 4.036188 3.447112 1.389307 2.121493 15 H 4.036188 4.999828 4.164172 2.130339 2.438025 16 H 3.447112 4.164172 4.021741 2.126931 3.056264 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074265 1.801500 0.000000 14 C 2.411966 3.378270 2.704679 0.000000 15 H 3.378313 4.251754 3.755876 1.075992 0.000000 16 H 2.704431 3.755558 2.554169 1.074269 1.801670 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357024 -0.056177 -0.478382 2 1 0 1.855832 -0.984660 -0.694109 3 6 0 0.479996 0.454030 -1.427541 4 1 0 0.538436 0.093083 -2.439509 5 1 0 0.172035 1.480289 -1.350100 6 6 0 1.277717 0.354377 0.846506 7 1 0 1.944270 -0.082789 1.569245 8 1 0 1.016925 1.374829 1.057974 9 6 0 -1.357024 0.056177 0.478382 10 1 0 -1.855832 0.984660 0.694109 11 6 0 -0.479996 -0.454030 1.427541 12 1 0 -0.538436 -0.093083 2.439509 13 1 0 -0.172035 -1.480289 1.350100 14 6 0 -1.277717 -0.354377 -0.846506 15 1 0 -1.944270 0.082789 -1.569245 16 1 0 -1.016925 -1.374829 -1.057974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918653 4.0332965 2.4718785 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7648029423 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.93D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Chair_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000066 -0.000008 0.000063 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.619322107 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0017 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 -0.000176159 -0.000003454 -0.000004056 2 1 -0.000006308 -0.000005250 0.000005640 3 6 0.000081339 0.000025326 -0.000004217 4 1 0.000001547 -0.000003321 0.000005745 5 1 -0.000007340 -0.000014276 -0.000023585 6 6 0.000017141 0.000043274 -0.000009226 7 1 0.000017698 0.000023232 -0.000008837 8 1 0.000013581 -0.000027883 0.000061291 9 6 0.000176159 0.000003454 0.000004056 10 1 0.000006308 0.000005250 -0.000005640 11 6 -0.000081339 -0.000025326 0.000004217 12 1 -0.000001547 0.000003321 -0.000005745 13 1 0.000007340 0.000014276 0.000023585 14 6 -0.000017141 -0.000043274 0.000009226 15 1 -0.000017698 -0.000023232 0.000008837 16 1 -0.000013581 0.000027883 -0.000061291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176159 RMS 0.000044345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061051 RMS 0.000021831 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05959 0.00471 0.00760 0.01212 0.01379 Eigenvalues --- 0.01546 0.01633 0.01839 0.02044 0.02252 Eigenvalues --- 0.02516 0.02839 0.02976 0.03443 0.03747 Eigenvalues --- 0.04479 0.05053 0.05629 0.06523 0.07537 Eigenvalues --- 0.07863 0.08302 0.09444 0.09672 0.13205 Eigenvalues --- 0.13717 0.15038 0.18632 0.27723 0.28437 Eigenvalues --- 0.30483 0.34853 0.36587 0.39273 0.40478 Eigenvalues --- 0.40746 0.40846 0.40883 0.41536 0.41977 Eigenvalues --- 0.44947 0.51965 Eigenvectors required to have negative eigenvalues: A30 A34 A9 A10 A16 1 -0.21130 0.20817 -0.20713 0.20545 0.19152 A23 A27 A17 D23 D49 1 0.18974 -0.18914 -0.18790 0.18017 0.17644 RFO step: Lambda0=1.603881437D-10 Lambda=-8.15638310D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042813 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 7.44D-04 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00000 0.00000 0.00002 0.00002 2.03306 R2 2.62556 -0.00005 0.00000 -0.00021 -0.00021 2.62535 R3 2.62541 0.00003 0.00000 -0.00006 -0.00006 2.62535 R4 2.03335 0.00000 0.00000 -0.00003 -0.00003 2.03331 R5 2.03007 -0.00003 0.00000 -0.00003 -0.00003 2.03004 R6 4.52039 -0.00001 0.00000 0.00062 0.00092 4.52130 R7 4.52011 0.00000 0.00000 0.00105 0.00131 4.52142 R8 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R9 2.03007 -0.00003 0.00000 -0.00005 -0.00005 2.03003 R10 4.52011 0.00000 0.00000 0.00120 0.00131 4.52142 R11 4.52039 0.00000 0.00000 0.00101 0.00092 4.52130 R12 4.81140 -0.00001 0.00000 0.00031 -0.00037 4.81103 R13 2.03304 0.00000 0.00000 0.00002 0.00002 2.03306 R14 2.62556 -0.00005 0.00000 -0.00022 -0.00021 2.62535 R15 2.62541 0.00003 0.00000 -0.00005 -0.00006 2.62535 R16 2.03335 0.00001 0.00000 -0.00004 -0.00003 2.03331 R17 2.03007 -0.00003 0.00000 -0.00005 -0.00003 2.03004 R18 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R19 2.03007 -0.00003 0.00000 -0.00007 -0.00005 2.03003 A1 2.06304 -0.00002 0.00000 -0.00012 -0.00012 2.06292 A2 2.06317 -0.00003 0.00000 -0.00022 -0.00022 2.06296 A3 2.10241 0.00006 0.00000 0.00073 0.00073 2.10314 A4 2.07719 0.00002 0.00000 0.00002 0.00002 2.07721 A5 2.07432 -0.00002 0.00000 0.00017 0.00017 2.07449 A6 1.57951 -0.00001 0.00000 -0.00014 -0.00017 1.57934 A7 1.98649 0.00000 0.00000 0.00023 0.00023 1.98672 A8 1.49354 -0.00001 0.00000 -0.00064 -0.00062 1.49292 A9 2.14106 0.00002 0.00000 -0.00001 0.00001 2.14107 A10 0.99582 -0.00002 0.00000 -0.00001 -0.00003 0.99579 A11 2.07730 0.00001 0.00000 -0.00007 -0.00007 2.07723 A12 2.07406 0.00000 0.00000 0.00075 0.00075 2.07480 A13 1.57951 -0.00001 0.00000 -0.00053 -0.00048 1.57903 A14 1.98679 -0.00001 0.00000 -0.00031 -0.00031 1.98648 A15 1.49313 0.00000 0.00000 0.00004 0.00004 1.49317 A16 2.14125 0.00002 0.00000 -0.00021 -0.00026 2.14099 A17 0.99570 -0.00002 0.00000 0.00013 0.00015 0.99585 A18 1.27391 -0.00001 0.00000 0.00038 0.00043 1.27434 A19 2.06304 -0.00002 0.00000 -0.00012 -0.00012 2.06292 A20 2.06317 -0.00003 0.00000 -0.00023 -0.00022 2.06296 A21 2.10241 0.00006 0.00000 0.00075 0.00073 2.10314 A22 1.57951 -0.00001 0.00000 -0.00022 -0.00017 1.57934 A23 2.14106 0.00002 0.00000 -0.00007 0.00001 2.14107 A24 2.07719 0.00002 0.00000 -0.00005 0.00002 2.07721 A25 2.07432 -0.00002 0.00000 0.00017 0.00017 2.07449 A26 1.98649 0.00001 0.00000 0.00019 0.00023 1.98672 A27 0.99582 -0.00002 0.00000 0.00004 -0.00003 0.99579 A28 1.57951 -0.00002 0.00000 -0.00037 -0.00048 1.57903 A29 1.49313 0.00001 0.00000 -0.00002 0.00004 1.49317 A30 2.14125 0.00001 0.00000 -0.00030 -0.00026 2.14099 A31 2.07730 0.00001 0.00000 -0.00007 -0.00007 2.07723 A32 2.07406 0.00000 0.00000 0.00070 0.00075 2.07480 A33 1.98679 -0.00001 0.00000 -0.00028 -0.00031 1.98648 A34 0.99570 -0.00002 0.00000 0.00018 0.00015 0.99585 D1 -0.31606 0.00001 0.00000 0.00091 0.00091 -0.31515 D2 -2.87093 0.00000 0.00000 0.00006 0.00006 -2.87087 D3 1.17122 -0.00001 0.00000 0.00010 0.00010 1.17132 D4 -3.10270 -0.00001 0.00000 -0.00029 -0.00029 -3.10299 D5 0.62561 -0.00003 0.00000 -0.00114 -0.00114 0.62447 D6 -1.61543 -0.00003 0.00000 -0.00110 -0.00110 -1.61653 D7 0.31564 0.00000 0.00000 -0.00056 -0.00056 0.31508 D8 2.87087 0.00000 0.00000 -0.00001 -0.00001 2.87087 D9 -1.17116 0.00001 0.00000 -0.00031 -0.00034 -1.17150 D10 3.10226 0.00003 0.00000 0.00066 0.00066 3.10292 D11 -0.62569 0.00002 0.00000 0.00121 0.00121 -0.62448 D12 1.61546 0.00003 0.00000 0.00091 0.00088 1.61634 D13 -1.87404 0.00003 0.00000 0.00056 0.00056 -1.87349 D14 1.82523 0.00001 0.00000 -0.00018 -0.00018 1.82505 D15 0.07052 0.00001 0.00000 0.00050 0.00047 0.07099 D16 2.03054 -0.00005 0.00000 -0.00104 -0.00100 2.02954 D17 -2.17455 -0.00002 0.00000 -0.00098 -0.00094 -2.17548 D18 -0.15756 -0.00002 0.00000 -0.00114 -0.00108 -0.15864 D19 2.03027 -0.00003 0.00000 -0.00065 -0.00061 2.02966 D20 -2.17469 -0.00001 0.00000 -0.00070 -0.00064 -2.17533 D21 -0.15758 -0.00002 0.00000 -0.00111 -0.00106 -0.15863 D22 1.87394 -0.00001 0.00000 -0.00069 -0.00069 1.87325 D23 2.24514 -0.00002 0.00000 -0.00104 -0.00099 2.24415 D24 -1.82504 -0.00001 0.00000 -0.00011 -0.00011 -1.82515 D25 -1.45384 -0.00001 0.00000 -0.00046 -0.00041 -1.45426 D26 -0.07054 -0.00001 0.00000 -0.00041 -0.00045 -0.07098 D27 0.30066 -0.00001 0.00000 -0.00076 -0.00074 0.29991 D28 -2.03027 0.00002 0.00000 0.00054 0.00061 -2.02966 D29 2.17469 0.00001 0.00000 0.00057 0.00064 2.17533 D30 0.15758 0.00002 0.00000 0.00097 0.00106 0.15863 D31 -2.03054 0.00005 0.00000 0.00096 0.00100 -2.02954 D32 0.15756 0.00002 0.00000 0.00098 0.00108 0.15864 D33 -1.17122 0.00001 0.00000 -0.00021 -0.00010 -1.17132 D34 0.31606 -0.00001 0.00000 -0.00068 -0.00091 0.31515 D35 2.87093 0.00000 0.00000 -0.00004 -0.00006 2.87087 D36 1.61543 0.00003 0.00000 0.00102 0.00110 1.61653 D37 3.10270 0.00001 0.00000 0.00054 0.00029 3.10299 D38 -0.62561 0.00003 0.00000 0.00118 0.00114 -0.62447 D39 1.17116 -0.00001 0.00000 0.00041 0.00034 1.17150 D40 -0.31564 0.00000 0.00000 0.00063 0.00056 -0.31508 D41 -2.87087 0.00000 0.00000 0.00010 0.00001 -2.87087 D42 -1.61546 -0.00003 0.00000 -0.00084 -0.00088 -1.61634 D43 -3.10226 -0.00003 0.00000 -0.00062 -0.00066 -3.10292 D44 0.62569 -0.00003 0.00000 -0.00115 -0.00121 0.62448 D45 -0.07052 -0.00001 0.00000 -0.00042 -0.00047 -0.07099 D46 1.87404 -0.00003 0.00000 -0.00064 -0.00056 1.87349 D47 -1.82523 -0.00002 0.00000 -0.00011 0.00018 -1.82505 D48 0.07054 0.00001 0.00000 0.00048 0.00045 0.07098 D49 -1.87394 0.00002 0.00000 0.00063 0.00069 -1.87325 D50 1.82504 0.00001 0.00000 0.00008 0.00011 1.82515 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001606 0.001800 YES RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-3.987639D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3894 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,16) 2.3921 -DE/DX = 0.0 ! ! R7 R(5,14) 2.3919 -DE/DX = 0.0 ! ! R8 R(6,7) 1.076 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R10 R(6,13) 2.3919 -DE/DX = 0.0 ! ! R11 R(8,11) 2.3921 -DE/DX = 0.0 ! ! R12 R(8,12) 2.5461 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3894 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R16 R(11,12) 1.076 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R18 R(14,15) 1.076 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2036 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.2112 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4592 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 119.0143 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.85 -DE/DX = 0.0 ! ! A6 A(1,3,16) 90.4994 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8178 -DE/DX = 0.0 ! ! A8 A(4,3,16) 85.5736 -DE/DX = 0.0 ! ! A9 A(5,3,16) 122.6734 -DE/DX = 0.0 ! ! A10 A(3,5,14) 57.0562 -DE/DX = 0.0 ! ! A11 A(1,6,7) 119.0207 -DE/DX = 0.0 ! ! A12 A(1,6,8) 118.8347 -DE/DX = 0.0 ! ! A13 A(1,6,13) 90.4992 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8348 -DE/DX = 0.0 ! ! A15 A(7,6,13) 85.5502 -DE/DX = 0.0 ! ! A16 A(8,6,13) 122.6846 -DE/DX = 0.0 ! ! A17 A(6,8,11) 57.0493 -DE/DX = 0.0 ! ! A18 A(6,8,12) 72.9897 -DE/DX = 0.0 ! ! A19 A(10,9,11) 118.2036 -DE/DX = 0.0 ! ! A20 A(10,9,14) 118.2112 -DE/DX = 0.0 ! ! A21 A(11,9,14) 120.4592 -DE/DX = 0.0001 ! ! A22 A(8,11,9) 90.4994 -DE/DX = 0.0 ! ! A23 A(8,11,13) 122.6734 -DE/DX = 0.0 ! ! A24 A(9,11,12) 119.0143 -DE/DX = 0.0 ! ! A25 A(9,11,13) 118.85 -DE/DX = 0.0 ! ! A26 A(12,11,13) 113.8178 -DE/DX = 0.0 ! ! A27 A(6,13,11) 57.0562 -DE/DX = 0.0 ! ! A28 A(5,14,9) 90.4992 -DE/DX = 0.0 ! ! A29 A(5,14,15) 85.5502 -DE/DX = 0.0 ! ! A30 A(5,14,16) 122.6846 -DE/DX = 0.0 ! ! A31 A(9,14,15) 119.0207 -DE/DX = 0.0 ! ! A32 A(9,14,16) 118.8347 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.8348 -DE/DX = 0.0 ! ! A34 A(3,16,14) 57.0493 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.1086 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4922 -DE/DX = 0.0 ! ! D3 D(2,1,3,16) 67.106 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7718 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8446 -DE/DX = 0.0 ! ! D6 D(6,1,3,16) -92.5572 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 18.0849 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 164.4889 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) -67.1027 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.7465 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -35.8495 -DE/DX = 0.0 ! ! D12 D(3,1,6,13) 92.559 -DE/DX = 0.0 ! ! D13 D(1,3,5,14) -107.3747 -DE/DX = 0.0 ! ! D14 D(4,3,5,14) 104.578 -DE/DX = 0.0 ! ! D15 D(16,3,5,14) 4.0407 -DE/DX = 0.0 ! ! D16 D(1,3,16,14) 116.3412 -DE/DX = -0.0001 ! ! D17 D(4,3,16,14) -124.5924 -DE/DX = 0.0 ! ! D18 D(5,3,16,14) -9.0275 -DE/DX = 0.0 ! ! D19 D(3,5,14,9) 116.3257 -DE/DX = 0.0 ! ! D20 D(3,5,14,15) -124.6007 -DE/DX = 0.0 ! ! D21 D(3,5,14,16) -9.0285 -DE/DX = 0.0 ! ! D22 D(1,6,8,11) 107.3691 -DE/DX = 0.0 ! ! D23 D(1,6,8,12) 128.637 -DE/DX = 0.0 ! ! D24 D(7,6,8,11) -104.567 -DE/DX = 0.0 ! ! D25 D(7,6,8,12) -83.2991 -DE/DX = 0.0 ! ! D26 D(13,6,8,11) -4.0415 -DE/DX = 0.0 ! ! D27 D(13,6,8,12) 17.2263 -DE/DX = 0.0 ! ! D28 D(1,6,13,11) -116.3257 -DE/DX = 0.0 ! ! D29 D(7,6,13,11) 124.6007 -DE/DX = 0.0 ! ! D30 D(8,6,13,11) 9.0285 -DE/DX = 0.0 ! ! D31 D(6,8,11,9) -116.3412 -DE/DX = 0.0001 ! ! D32 D(6,8,11,13) 9.0275 -DE/DX = 0.0 ! ! D33 D(10,9,11,8) -67.106 -DE/DX = 0.0 ! ! D34 D(10,9,11,12) 18.1086 -DE/DX = 0.0 ! ! D35 D(10,9,11,13) 164.4922 -DE/DX = 0.0 ! ! D36 D(14,9,11,8) 92.5572 -DE/DX = 0.0 ! ! D37 D(14,9,11,12) 177.7718 -DE/DX = 0.0 ! ! D38 D(14,9,11,13) -35.8446 -DE/DX = 0.0 ! ! D39 D(10,9,14,5) 67.1027 -DE/DX = 0.0 ! ! D40 D(10,9,14,15) -18.0849 -DE/DX = 0.0 ! ! D41 D(10,9,14,16) -164.4889 -DE/DX = 0.0 ! ! D42 D(11,9,14,5) -92.559 -DE/DX = 0.0 ! ! D43 D(11,9,14,15) -177.7465 -DE/DX = 0.0 ! ! D44 D(11,9,14,16) 35.8495 -DE/DX = 0.0 ! ! D45 D(8,11,13,6) -4.0407 -DE/DX = 0.0 ! ! D46 D(9,11,13,6) 107.3747 -DE/DX = 0.0 ! ! D47 D(12,11,13,6) -104.578 -DE/DX = 0.0 ! ! D48 D(5,14,16,3) 4.0415 -DE/DX = 0.0 ! ! D49 D(9,14,16,3) -107.3691 -DE/DX = 0.0 ! ! D50 D(15,14,16,3) 104.567 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357024 -0.056177 -0.478382 2 1 0 1.855832 -0.984660 -0.694109 3 6 0 0.479996 0.454030 -1.427541 4 1 0 0.538436 0.093083 -2.439509 5 1 0 0.172035 1.480289 -1.350100 6 6 0 1.277717 0.354377 0.846506 7 1 0 1.944270 -0.082789 1.569245 8 1 0 1.016925 1.374829 1.057974 9 6 0 -1.357024 0.056177 0.478382 10 1 0 -1.855832 0.984660 0.694109 11 6 0 -0.479996 -0.454030 1.427541 12 1 0 -0.538436 -0.093083 2.439509 13 1 0 -0.172035 -1.480289 1.350100 14 6 0 -1.277717 -0.354377 -0.846506 15 1 0 -1.944270 0.082789 -1.569245 16 1 0 -1.016925 -1.374829 -1.057974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075839 0.000000 3 C 1.389385 2.121480 0.000000 4 H 2.130348 2.437927 1.076001 0.000000 5 H 2.127162 3.056383 1.074265 1.801500 0.000000 6 C 1.389307 2.121493 2.411966 3.378270 2.704679 7 H 2.130339 2.438025 3.378313 4.251754 3.755876 8 H 2.126931 3.056264 2.704431 3.755558 2.554169 9 C 2.879944 3.574986 2.676840 3.479687 2.776592 10 H 3.574986 4.425135 3.199852 4.043141 2.921760 11 C 2.676840 3.199852 3.146052 4.036163 3.447031 12 H 3.479687 4.043141 4.036163 4.999913 4.164301 13 H 2.776592 2.921760 3.447031 4.164301 4.021752 14 C 2.676994 3.199939 2.020068 2.456886 2.391942 15 H 3.479632 4.043030 2.456617 2.630835 2.545541 16 H 2.776762 2.921877 2.392086 2.546086 3.106552 6 7 8 9 10 6 C 0.000000 7 H 1.075992 0.000000 8 H 1.074269 1.801670 0.000000 9 C 2.676994 3.479632 2.776762 0.000000 10 H 3.199939 4.043030 2.921877 1.075839 0.000000 11 C 2.020068 2.456617 2.392086 1.389385 2.121480 12 H 2.456886 2.630835 2.546086 2.130348 2.437927 13 H 2.391942 2.545541 3.106552 2.127162 3.056383 14 C 3.146246 4.036188 3.447112 1.389307 2.121493 15 H 4.036188 4.999828 4.164172 2.130339 2.438025 16 H 3.447112 4.164172 4.021741 2.126931 3.056264 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074265 1.801500 0.000000 14 C 2.411966 3.378270 2.704679 0.000000 15 H 3.378313 4.251754 3.755876 1.075992 0.000000 16 H 2.704431 3.755558 2.554169 1.074269 1.801670 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357024 -0.056177 -0.478382 2 1 0 1.855832 -0.984660 -0.694109 3 6 0 0.479996 0.454030 -1.427541 4 1 0 0.538436 0.093083 -2.439509 5 1 0 0.172035 1.480289 -1.350100 6 6 0 1.277717 0.354377 0.846506 7 1 0 1.944270 -0.082789 1.569245 8 1 0 1.016925 1.374829 1.057974 9 6 0 -1.357024 0.056177 0.478382 10 1 0 -1.855832 0.984660 0.694109 11 6 0 -0.479996 -0.454030 1.427541 12 1 0 -0.538436 -0.093083 2.439509 13 1 0 -0.172035 -1.480289 1.350100 14 6 0 -1.277717 -0.354377 -0.846506 15 1 0 -1.944270 0.082789 -1.569245 16 1 0 -1.016925 -1.374829 -1.057974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918653 4.0332965 2.4718785 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10056 -1.03226 -0.95521 -0.87197 Alpha occ. eigenvalues -- -0.76462 -0.74766 -0.65475 -0.63081 -0.60677 Alpha occ. eigenvalues -- -0.57211 -0.52888 -0.50800 -0.50757 -0.50293 Alpha occ. eigenvalues -- -0.47903 -0.33719 -0.28102 Alpha virt. eigenvalues -- 0.14402 0.20692 0.28008 0.28801 0.30976 Alpha virt. eigenvalues -- 0.32775 0.33088 0.34113 0.37762 0.38016 Alpha virt. eigenvalues -- 0.38454 0.38833 0.41862 0.53023 0.53980 Alpha virt. eigenvalues -- 0.57303 0.57337 0.88009 0.88853 0.89364 Alpha virt. eigenvalues -- 0.93603 0.97956 0.98260 1.06958 1.07127 Alpha virt. eigenvalues -- 1.07490 1.09160 1.12120 1.14699 1.20024 Alpha virt. eigenvalues -- 1.26120 1.28935 1.29569 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34287 1.38376 1.40624 1.41955 1.43376 Alpha virt. eigenvalues -- 1.45974 1.48887 1.61255 1.62710 1.67700 Alpha virt. eigenvalues -- 1.77718 1.95869 2.00030 2.28241 2.30838 Alpha virt. eigenvalues -- 2.75497 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303799 0.407669 0.438432 -0.044447 -0.049759 0.438373 2 H 0.407669 0.468698 -0.042350 -0.002375 0.002274 -0.042346 3 C 0.438432 -0.042350 5.373353 0.387632 0.397080 -0.113007 4 H -0.044447 -0.002375 0.387632 0.471760 -0.024074 0.003389 5 H -0.049759 0.002274 0.397080 -0.024074 0.474460 0.000554 6 C 0.438373 -0.042346 -0.113007 0.003389 0.000554 5.373383 7 H -0.044448 -0.002374 0.003389 -0.000062 -0.000042 0.387638 8 H -0.049795 0.002275 0.000551 -0.000042 0.001861 0.397097 9 C -0.052506 0.000009 -0.055816 0.001083 -0.006399 -0.055796 10 H 0.000009 0.000004 0.000215 -0.000016 0.000398 0.000213 11 C -0.055816 0.000215 -0.018474 0.000187 0.000462 0.093325 12 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010572 13 H -0.006399 0.000398 0.000462 -0.000011 -0.000005 -0.021037 14 C -0.055796 0.000213 0.093325 -0.010572 -0.021037 -0.018466 15 H 0.001083 -0.000016 -0.010582 -0.000292 -0.000563 0.000187 16 H -0.006397 0.000398 -0.021025 -0.000563 0.000960 0.000461 7 8 9 10 11 12 1 C -0.044448 -0.049795 -0.052506 0.000009 -0.055816 0.001083 2 H -0.002374 0.002275 0.000009 0.000004 0.000215 -0.000016 3 C 0.003389 0.000551 -0.055816 0.000215 -0.018474 0.000187 4 H -0.000062 -0.000042 0.001083 -0.000016 0.000187 0.000000 5 H -0.000042 0.001861 -0.006399 0.000398 0.000462 -0.000011 6 C 0.387638 0.397097 -0.055796 0.000213 0.093325 -0.010572 7 H 0.471717 -0.024051 0.001083 -0.000016 -0.010582 -0.000292 8 H -0.024051 0.474428 -0.006397 0.000398 -0.021025 -0.000563 9 C 0.001083 -0.006397 5.303799 0.407669 0.438432 -0.044447 10 H -0.000016 0.000398 0.407669 0.468698 -0.042350 -0.002375 11 C -0.010582 -0.021025 0.438432 -0.042350 5.373353 0.387632 12 H -0.000292 -0.000563 -0.044447 -0.002375 0.387632 0.471760 13 H -0.000563 0.000960 -0.049759 0.002274 0.397080 -0.024074 14 C 0.000187 0.000461 0.438373 -0.042346 -0.113007 0.003389 15 H 0.000000 -0.000011 -0.044448 -0.002374 0.003389 -0.000062 16 H -0.000011 -0.000005 -0.049795 0.002275 0.000551 -0.000042 13 14 15 16 1 C -0.006399 -0.055796 0.001083 -0.006397 2 H 0.000398 0.000213 -0.000016 0.000398 3 C 0.000462 0.093325 -0.010582 -0.021025 4 H -0.000011 -0.010572 -0.000292 -0.000563 5 H -0.000005 -0.021037 -0.000563 0.000960 6 C -0.021037 -0.018466 0.000187 0.000461 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000960 0.000461 -0.000011 -0.000005 9 C -0.049759 0.438373 -0.044448 -0.049795 10 H 0.002274 -0.042346 -0.002374 0.002275 11 C 0.397080 -0.113007 0.003389 0.000551 12 H -0.024074 0.003389 -0.000062 -0.000042 13 H 0.474460 0.000554 -0.000042 0.001861 14 C 0.000554 5.373383 0.387638 0.397097 15 H -0.000042 0.387638 0.471717 -0.024051 16 H 0.001861 0.397097 -0.024051 0.474428 Mulliken charges: 1 1 C -0.225084 2 H 0.207325 3 C -0.433372 4 H 0.218403 5 H 0.223842 6 C -0.433398 7 H 0.218426 8 H 0.223857 9 C -0.225084 10 H 0.207325 11 C -0.433372 12 H 0.218403 13 H 0.223842 14 C -0.433398 15 H 0.218426 16 H 0.223857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017758 3 C 0.008873 6 C 0.008885 9 C -0.017758 11 C 0.008873 14 C 0.008885 Electronic spatial extent (au): = 569.8464 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7885 YY= -37.6715 ZZ= -36.4377 XY= -2.9265 XZ= 2.3773 YZ= 0.9364 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8226 YY= 1.2944 ZZ= 2.5282 XY= -2.9265 XZ= 2.3773 YZ= 0.9364 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -377.2473 YYYY= -95.0936 ZZZZ= -310.9524 XXXY= -35.3287 XXXZ= 16.2931 YYYX= -20.8963 YYYZ= 12.5152 ZZZX= 6.4518 ZZZY= 14.2574 XXYY= -77.1153 XXZZ= -112.9715 YYZZ= -71.6883 XXYZ= 7.2426 YYXZ= 1.9999 ZZXY= -10.2156 N-N= 2.317648029423D+02 E-N=-1.001870022668D+03 KE= 2.312264266950D+02 Symmetry AG KE= 1.142143285917D+02 Symmetry AU KE= 1.170120981033D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RHF|3-21G|C6H10|JAB213|07-Dec-2015| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||chairTS_ opt+frq_3-21||0,1|C,1.3570240743,-0.0561767208,-0.4783824662|H,1.85583 20258,-0.9846603983,-0.6941086207|C,0.4799956052,0.4540297443,-1.42754 05505|H,0.538435788,0.0930830741,-2.4395091525|H,0.1720347077,1.480289 3478,-1.3500998069|C,1.2777165868,0.3543766639,0.846506495|H,1.9442702 15,-0.0827886288,1.5692452104|H,1.0169250968,1.3748289358,1.0579739749 |C,-1.3570240743,0.0561767208,0.4783824662|H,-1.8558320258,0.984660398 3,0.6941086207|C,-0.4799956052,-0.4540297443,1.4275405505|H,-0.5384357 88,-0.0930830741,2.4395091525|H,-0.1720347077,-1.4802893478,1.35009980 69|C,-1.2777165868,-0.3543766639,-0.846506495|H,-1.944270215,0.0827886 288,-1.5692452104|H,-1.0169250968,-1.3748289358,-1.0579739749||Version =EM64W-G09RevD.01|State=1-AG|HF=-231.6193221|RMSD=6.302e-009|RMSF=4.43 5e-005|Dipole=0.,0.,0.|Quadrupole=-2.8419922,0.9623399,1.8796523,-2.17 58156,1.7674659,0.6961585|PG=CI [X(C6H10)]||@ TO DETECT ERRORS, THE PROGRAMMER MUST HAVE A CONNIVING MIND, ONE THAT DELIGHTS IN UNCOVERING FLAWS WHERE BEAUTY AND PERFECTION WERE ONCE THOUGHT TO LIE. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 17:46:51 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Chair_TS_opt+frq_3-21.chk" -------------------- chairTS_opt+frq_3-21 -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3570240743,-0.0561767208,-0.4783824662 H,0,1.8558320258,-0.9846603983,-0.6941086207 C,0,0.4799956052,0.4540297443,-1.4275405505 H,0,0.538435788,0.0930830741,-2.4395091525 H,0,0.1720347077,1.4802893478,-1.3500998069 C,0,1.2777165868,0.3543766639,0.846506495 H,0,1.944270215,-0.0827886288,1.5692452104 H,0,1.0169250968,1.3748289358,1.0579739749 C,0,-1.3570240743,0.0561767208,0.4783824662 H,0,-1.8558320258,0.9846603983,0.6941086207 C,0,-0.4799956052,-0.4540297443,1.4275405505 H,0,-0.538435788,-0.0930830741,2.4395091525 H,0,-0.1720347077,-1.4802893478,1.3500998069 C,0,-1.2777165868,-0.3543766639,-0.846506495 H,0,-1.944270215,0.0827886288,-1.5692452104 H,0,-1.0169250968,-1.3748289358,-1.0579739749 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3894 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,16) 2.3921 calculate D2E/DX2 analytically ! ! R7 R(5,14) 2.3919 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(6,13) 2.3919 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.3921 calculate D2E/DX2 analytically ! ! R12 R(8,12) 2.5461 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3894 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.2036 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.2112 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4592 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0143 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.85 calculate D2E/DX2 analytically ! ! A6 A(1,3,16) 90.4994 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8178 calculate D2E/DX2 analytically ! ! A8 A(4,3,16) 85.5736 calculate D2E/DX2 analytically ! ! A9 A(5,3,16) 122.6734 calculate D2E/DX2 analytically ! ! A10 A(3,5,14) 57.0562 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 119.0207 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 118.8347 calculate D2E/DX2 analytically ! ! A13 A(1,6,13) 90.4992 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 113.8348 calculate D2E/DX2 analytically ! ! A15 A(7,6,13) 85.5502 calculate D2E/DX2 analytically ! ! A16 A(8,6,13) 122.6846 calculate D2E/DX2 analytically ! ! A17 A(6,8,11) 57.0493 calculate D2E/DX2 analytically ! ! A18 A(6,8,12) 72.9897 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 118.2036 calculate D2E/DX2 analytically ! ! A20 A(10,9,14) 118.2112 calculate D2E/DX2 analytically ! ! A21 A(11,9,14) 120.4592 calculate D2E/DX2 analytically ! ! A22 A(8,11,9) 90.4994 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 122.6734 calculate D2E/DX2 analytically ! ! A24 A(9,11,12) 119.0143 calculate D2E/DX2 analytically ! ! A25 A(9,11,13) 118.85 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 113.8178 calculate D2E/DX2 analytically ! ! A27 A(6,13,11) 57.0562 calculate D2E/DX2 analytically ! ! A28 A(5,14,9) 90.4992 calculate D2E/DX2 analytically ! ! A29 A(5,14,15) 85.5502 calculate D2E/DX2 analytically ! ! A30 A(5,14,16) 122.6846 calculate D2E/DX2 analytically ! ! A31 A(9,14,15) 119.0207 calculate D2E/DX2 analytically ! ! A32 A(9,14,16) 118.8347 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 113.8348 calculate D2E/DX2 analytically ! ! A34 A(3,16,14) 57.0493 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.1086 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.4922 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,16) 67.106 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7718 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.8446 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,16) -92.5572 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 18.0849 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 164.4889 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) -67.1027 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 177.7465 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -35.8495 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,13) 92.559 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,14) -107.3747 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,14) 104.578 calculate D2E/DX2 analytically ! ! D15 D(16,3,5,14) 4.0407 calculate D2E/DX2 analytically ! ! D16 D(1,3,16,14) 116.3412 calculate D2E/DX2 analytically ! ! D17 D(4,3,16,14) -124.5924 calculate D2E/DX2 analytically ! ! D18 D(5,3,16,14) -9.0275 calculate D2E/DX2 analytically ! ! D19 D(3,5,14,9) 116.3257 calculate D2E/DX2 analytically ! ! D20 D(3,5,14,15) -124.6007 calculate D2E/DX2 analytically ! ! D21 D(3,5,14,16) -9.0285 calculate D2E/DX2 analytically ! ! D22 D(1,6,8,11) 107.3691 calculate D2E/DX2 analytically ! ! D23 D(1,6,8,12) 128.637 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,11) -104.567 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,12) -83.2991 calculate D2E/DX2 analytically ! ! D26 D(13,6,8,11) -4.0415 calculate D2E/DX2 analytically ! ! D27 D(13,6,8,12) 17.2263 calculate D2E/DX2 analytically ! ! D28 D(1,6,13,11) -116.3257 calculate D2E/DX2 analytically ! ! D29 D(7,6,13,11) 124.6007 calculate D2E/DX2 analytically ! ! D30 D(8,6,13,11) 9.0285 calculate D2E/DX2 analytically ! ! D31 D(6,8,11,9) -116.3412 calculate D2E/DX2 analytically ! ! D32 D(6,8,11,13) 9.0275 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,8) -67.106 calculate D2E/DX2 analytically ! ! D34 D(10,9,11,12) 18.1086 calculate D2E/DX2 analytically ! ! D35 D(10,9,11,13) 164.4922 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,8) 92.5572 calculate D2E/DX2 analytically ! ! D37 D(14,9,11,12) 177.7718 calculate D2E/DX2 analytically ! ! D38 D(14,9,11,13) -35.8446 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,5) 67.1027 calculate D2E/DX2 analytically ! ! D40 D(10,9,14,15) -18.0849 calculate D2E/DX2 analytically ! ! D41 D(10,9,14,16) -164.4889 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,5) -92.559 calculate D2E/DX2 analytically ! ! D43 D(11,9,14,15) -177.7465 calculate D2E/DX2 analytically ! ! D44 D(11,9,14,16) 35.8495 calculate D2E/DX2 analytically ! ! D45 D(8,11,13,6) -4.0407 calculate D2E/DX2 analytically ! ! D46 D(9,11,13,6) 107.3747 calculate D2E/DX2 analytically ! ! D47 D(12,11,13,6) -104.578 calculate D2E/DX2 analytically ! ! D48 D(5,14,16,3) 4.0415 calculate D2E/DX2 analytically ! ! D49 D(9,14,16,3) -107.3691 calculate D2E/DX2 analytically ! ! D50 D(15,14,16,3) 104.567 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357024 -0.056177 -0.478382 2 1 0 1.855832 -0.984660 -0.694109 3 6 0 0.479996 0.454030 -1.427541 4 1 0 0.538436 0.093083 -2.439509 5 1 0 0.172035 1.480289 -1.350100 6 6 0 1.277717 0.354377 0.846506 7 1 0 1.944270 -0.082789 1.569245 8 1 0 1.016925 1.374829 1.057974 9 6 0 -1.357024 0.056177 0.478382 10 1 0 -1.855832 0.984660 0.694109 11 6 0 -0.479996 -0.454030 1.427541 12 1 0 -0.538436 -0.093083 2.439509 13 1 0 -0.172035 -1.480289 1.350100 14 6 0 -1.277717 -0.354377 -0.846506 15 1 0 -1.944270 0.082789 -1.569245 16 1 0 -1.016925 -1.374829 -1.057974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075839 0.000000 3 C 1.389385 2.121480 0.000000 4 H 2.130348 2.437927 1.076001 0.000000 5 H 2.127162 3.056383 1.074265 1.801500 0.000000 6 C 1.389307 2.121493 2.411966 3.378270 2.704679 7 H 2.130339 2.438025 3.378313 4.251754 3.755876 8 H 2.126931 3.056264 2.704431 3.755558 2.554169 9 C 2.879944 3.574986 2.676840 3.479687 2.776592 10 H 3.574986 4.425135 3.199852 4.043141 2.921760 11 C 2.676840 3.199852 3.146052 4.036163 3.447031 12 H 3.479687 4.043141 4.036163 4.999913 4.164301 13 H 2.776592 2.921760 3.447031 4.164301 4.021752 14 C 2.676994 3.199939 2.020068 2.456886 2.391942 15 H 3.479632 4.043030 2.456617 2.630835 2.545541 16 H 2.776762 2.921877 2.392086 2.546086 3.106552 6 7 8 9 10 6 C 0.000000 7 H 1.075992 0.000000 8 H 1.074269 1.801670 0.000000 9 C 2.676994 3.479632 2.776762 0.000000 10 H 3.199939 4.043030 2.921877 1.075839 0.000000 11 C 2.020068 2.456617 2.392086 1.389385 2.121480 12 H 2.456886 2.630835 2.546086 2.130348 2.437927 13 H 2.391942 2.545541 3.106552 2.127162 3.056383 14 C 3.146246 4.036188 3.447112 1.389307 2.121493 15 H 4.036188 4.999828 4.164172 2.130339 2.438025 16 H 3.447112 4.164172 4.021741 2.126931 3.056264 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074265 1.801500 0.000000 14 C 2.411966 3.378270 2.704679 0.000000 15 H 3.378313 4.251754 3.755876 1.075992 0.000000 16 H 2.704431 3.755558 2.554169 1.074269 1.801670 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357024 -0.056177 -0.478382 2 1 0 1.855832 -0.984660 -0.694109 3 6 0 0.479996 0.454030 -1.427541 4 1 0 0.538436 0.093083 -2.439509 5 1 0 0.172035 1.480289 -1.350100 6 6 0 1.277717 0.354377 0.846506 7 1 0 1.944270 -0.082789 1.569245 8 1 0 1.016925 1.374829 1.057974 9 6 0 -1.357024 0.056177 0.478382 10 1 0 -1.855832 0.984660 0.694109 11 6 0 -0.479996 -0.454030 1.427541 12 1 0 -0.538436 -0.093083 2.439509 13 1 0 -0.172035 -1.480289 1.350100 14 6 0 -1.277717 -0.354377 -0.846506 15 1 0 -1.944270 0.082789 -1.569245 16 1 0 -1.016925 -1.374829 -1.057974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918653 4.0332965 2.4718785 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7648029423 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.93D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jab213\Imperial Chemistry\Computational Chem\Y3\Part 2\Chair_TS_opt+frq_3-21.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.619322107 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.81D+01 3.26D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.56D+00 5.05D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.78D-01 1.61D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.93D-03 2.14D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 5.36D-05 1.96D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 6.83D-07 2.84D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 1.04D-08 2.20D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 9.53D-11 3.54D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.11D-12 3.44D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.05D-14 3.59D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 28 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.55D+00 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=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 6.44D-02 1.09D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 2.79D-03 1.68D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.06D-05 1.69D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.76D-07 1.52D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.93D-09 1.93D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 4.07D-11 1.35D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 3.26D-13 1.36D-07. 3 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.39D-15 8.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 170 with 27 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10056 -1.03226 -0.95521 -0.87197 Alpha occ. eigenvalues -- -0.76462 -0.74766 -0.65475 -0.63081 -0.60677 Alpha occ. eigenvalues -- -0.57211 -0.52888 -0.50800 -0.50757 -0.50293 Alpha occ. eigenvalues -- -0.47903 -0.33719 -0.28102 Alpha virt. eigenvalues -- 0.14402 0.20692 0.28008 0.28801 0.30976 Alpha virt. eigenvalues -- 0.32775 0.33088 0.34113 0.37762 0.38016 Alpha virt. eigenvalues -- 0.38454 0.38833 0.41862 0.53023 0.53980 Alpha virt. eigenvalues -- 0.57303 0.57337 0.88009 0.88853 0.89364 Alpha virt. eigenvalues -- 0.93603 0.97956 0.98260 1.06958 1.07127 Alpha virt. eigenvalues -- 1.07490 1.09160 1.12120 1.14699 1.20024 Alpha virt. eigenvalues -- 1.26120 1.28935 1.29569 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34287 1.38376 1.40624 1.41955 1.43376 Alpha virt. eigenvalues -- 1.45974 1.48887 1.61255 1.62710 1.67700 Alpha virt. eigenvalues -- 1.77718 1.95869 2.00030 2.28241 2.30838 Alpha virt. eigenvalues -- 2.75497 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303799 0.407669 0.438432 -0.044447 -0.049759 0.438373 2 H 0.407669 0.468698 -0.042350 -0.002375 0.002274 -0.042346 3 C 0.438432 -0.042350 5.373353 0.387632 0.397080 -0.113007 4 H -0.044447 -0.002375 0.387632 0.471760 -0.024074 0.003389 5 H -0.049759 0.002274 0.397080 -0.024074 0.474460 0.000554 6 C 0.438373 -0.042346 -0.113007 0.003389 0.000554 5.373383 7 H -0.044448 -0.002374 0.003389 -0.000062 -0.000042 0.387638 8 H -0.049795 0.002275 0.000551 -0.000042 0.001861 0.397097 9 C -0.052506 0.000009 -0.055816 0.001083 -0.006399 -0.055796 10 H 0.000009 0.000004 0.000215 -0.000016 0.000398 0.000213 11 C -0.055816 0.000215 -0.018474 0.000187 0.000462 0.093325 12 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010572 13 H -0.006399 0.000398 0.000462 -0.000011 -0.000005 -0.021037 14 C -0.055796 0.000213 0.093325 -0.010572 -0.021037 -0.018466 15 H 0.001083 -0.000016 -0.010582 -0.000292 -0.000563 0.000187 16 H -0.006397 0.000398 -0.021025 -0.000563 0.000960 0.000461 7 8 9 10 11 12 1 C -0.044448 -0.049795 -0.052506 0.000009 -0.055816 0.001083 2 H -0.002374 0.002275 0.000009 0.000004 0.000215 -0.000016 3 C 0.003389 0.000551 -0.055816 0.000215 -0.018474 0.000187 4 H -0.000062 -0.000042 0.001083 -0.000016 0.000187 0.000000 5 H -0.000042 0.001861 -0.006399 0.000398 0.000462 -0.000011 6 C 0.387638 0.397097 -0.055796 0.000213 0.093325 -0.010572 7 H 0.471717 -0.024051 0.001083 -0.000016 -0.010582 -0.000292 8 H -0.024051 0.474428 -0.006397 0.000398 -0.021025 -0.000563 9 C 0.001083 -0.006397 5.303799 0.407669 0.438432 -0.044447 10 H -0.000016 0.000398 0.407669 0.468698 -0.042350 -0.002375 11 C -0.010582 -0.021025 0.438432 -0.042350 5.373353 0.387632 12 H -0.000292 -0.000563 -0.044447 -0.002375 0.387632 0.471760 13 H -0.000563 0.000960 -0.049759 0.002274 0.397080 -0.024074 14 C 0.000187 0.000461 0.438373 -0.042346 -0.113007 0.003389 15 H 0.000000 -0.000011 -0.044448 -0.002374 0.003389 -0.000062 16 H -0.000011 -0.000005 -0.049795 0.002275 0.000551 -0.000042 13 14 15 16 1 C -0.006399 -0.055796 0.001083 -0.006397 2 H 0.000398 0.000213 -0.000016 0.000398 3 C 0.000462 0.093325 -0.010582 -0.021025 4 H -0.000011 -0.010572 -0.000292 -0.000563 5 H -0.000005 -0.021037 -0.000563 0.000960 6 C -0.021037 -0.018466 0.000187 0.000461 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000960 0.000461 -0.000011 -0.000005 9 C -0.049759 0.438373 -0.044448 -0.049795 10 H 0.002274 -0.042346 -0.002374 0.002275 11 C 0.397080 -0.113007 0.003389 0.000551 12 H -0.024074 0.003389 -0.000062 -0.000042 13 H 0.474460 0.000554 -0.000042 0.001861 14 C 0.000554 5.373383 0.387638 0.397097 15 H -0.000042 0.387638 0.471717 -0.024051 16 H 0.001861 0.397097 -0.024051 0.474428 Mulliken charges: 1 1 C -0.225084 2 H 0.207325 3 C -0.433372 4 H 0.218403 5 H 0.223842 6 C -0.433398 7 H 0.218426 8 H 0.223857 9 C -0.225084 10 H 0.207325 11 C -0.433372 12 H 0.218403 13 H 0.223842 14 C -0.433398 15 H 0.218426 16 H 0.223857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017758 3 C 0.008873 6 C 0.008885 9 C -0.017758 11 C 0.008873 14 C 0.008885 APT charges: 1 1 C -0.212500 2 H 0.027543 3 C 0.084184 4 H 0.018018 5 H -0.009745 6 C 0.084165 7 H 0.018059 8 H -0.009724 9 C -0.212500 10 H 0.027543 11 C 0.084184 12 H 0.018018 13 H -0.009745 14 C 0.084165 15 H 0.018059 16 H -0.009724 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184958 3 C 0.092457 6 C 0.092500 9 C -0.184958 11 C 0.092457 14 C 0.092500 Electronic spatial extent (au): = 569.8464 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7885 YY= -37.6715 ZZ= -36.4377 XY= -2.9265 XZ= 2.3773 YZ= 0.9364 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8226 YY= 1.2944 ZZ= 2.5282 XY= -2.9265 XZ= 2.3773 YZ= 0.9364 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -377.2473 YYYY= -95.0936 ZZZZ= -310.9524 XXXY= -35.3287 XXXZ= 16.2931 YYYX= -20.8963 YYYZ= 12.5152 ZZZX= 6.4518 ZZZY= 14.2574 XXYY= -77.1153 XXZZ= -112.9715 YYZZ= -71.6883 XXYZ= 7.2426 YYXZ= 1.9999 ZZXY= -10.2156 N-N= 2.317648029423D+02 E-N=-1.001870022050D+03 KE= 2.312264264872D+02 Symmetry AG KE= 1.142143285013D+02 Symmetry AU KE= 1.170120979860D+02 Exact polarizability: 66.105 -3.458 48.367 1.537 0.222 70.391 Approx polarizability: 65.999 -4.407 44.087 0.920 0.445 68.864 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 --- -817.9093 -3.7479 -0.0013 -0.0012 -0.0011 3.7491 Low frequencies --- 6.4438 209.5624 396.0672 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.3601014 0.5895947 3.1157595 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU AU AG Frequencies -- -817.9093 209.5624 396.0672 Red. masses -- 9.8843 2.2188 6.7630 Frc consts -- 3.8959 0.0574 0.6251 IR Inten -- 5.9052 1.5738 0.0000 Raman Activ -- 0.0000 0.0000 16.8087 Depolar (P) -- 0.0000 0.0000 0.3857 Depolar (U) -- 0.0000 0.0000 0.5567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.12 -0.02 0.00 -0.06 0.18 0.04 -0.06 2 1 -0.02 0.00 -0.05 -0.07 0.01 -0.20 0.24 0.07 -0.08 3 6 0.42 0.12 -0.07 -0.05 0.14 0.05 0.30 0.09 -0.10 4 1 0.00 -0.04 -0.02 -0.08 0.33 -0.01 0.22 0.05 -0.09 5 1 -0.16 -0.08 0.10 -0.11 0.11 0.25 0.15 0.04 -0.03 6 6 -0.37 -0.13 0.19 0.07 -0.15 0.00 0.30 0.09 -0.10 7 1 -0.01 0.04 -0.02 0.04 -0.32 -0.08 0.23 0.05 -0.06 8 1 0.19 0.08 -0.02 0.24 -0.13 0.12 0.14 0.04 -0.06 9 6 -0.04 0.01 -0.12 -0.02 0.00 -0.06 -0.18 -0.04 0.06 10 1 -0.02 0.00 -0.05 -0.07 0.01 -0.20 -0.24 -0.07 0.08 11 6 0.42 0.12 -0.07 -0.05 0.14 0.05 -0.30 -0.09 0.10 12 1 0.00 -0.04 -0.02 -0.08 0.33 -0.01 -0.22 -0.05 0.09 13 1 -0.16 -0.08 0.10 -0.11 0.11 0.25 -0.15 -0.04 0.03 14 6 -0.37 -0.13 0.19 0.07 -0.15 0.00 -0.30 -0.09 0.10 15 1 -0.01 0.04 -0.02 0.04 -0.32 -0.08 -0.23 -0.05 0.06 16 1 0.19 0.08 -0.02 0.24 -0.13 0.12 -0.14 -0.04 0.06 4 5 6 AG AU AG Frequencies -- 419.2999 422.2942 497.3021 Red. masses -- 4.3747 1.9984 1.8038 Frc consts -- 0.4532 0.2100 0.2628 IR Inten -- 0.0000 6.3473 0.0000 Raman Activ -- 17.1971 0.0000 3.8746 Depolar (P) -- 0.7500 0.0000 0.5413 Depolar (U) -- 0.8571 0.0000 0.7024 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.12 0.06 0.15 -0.02 -0.01 0.11 0.01 2 1 0.03 0.00 0.10 0.32 0.31 -0.10 0.07 0.16 -0.02 3 6 -0.12 -0.08 0.22 -0.05 -0.06 -0.04 -0.02 -0.06 -0.09 4 1 -0.11 0.02 0.19 0.05 -0.16 0.00 0.10 -0.27 -0.01 5 1 -0.16 -0.09 0.29 -0.24 -0.11 -0.18 -0.08 -0.06 -0.35 6 6 0.23 0.06 0.10 -0.02 -0.07 0.06 0.04 -0.06 0.08 7 1 0.20 -0.03 0.08 0.04 -0.16 -0.04 0.08 -0.27 -0.08 8 1 0.31 0.07 0.14 -0.08 -0.13 0.28 0.15 -0.09 0.32 9 6 -0.04 0.01 -0.12 0.06 0.15 -0.02 0.01 -0.11 -0.01 10 1 -0.03 0.00 -0.10 0.32 0.31 -0.10 -0.07 -0.16 0.02 11 6 0.12 0.08 -0.22 -0.05 -0.06 -0.04 0.02 0.06 0.09 12 1 0.11 -0.02 -0.19 0.05 -0.16 0.00 -0.10 0.27 0.01 13 1 0.16 0.09 -0.29 -0.24 -0.11 -0.18 0.08 0.06 0.35 14 6 -0.23 -0.06 -0.10 -0.02 -0.07 0.06 -0.04 0.06 -0.08 15 1 -0.20 0.03 -0.08 0.04 -0.16 -0.04 -0.08 0.27 0.08 16 1 -0.31 -0.07 -0.14 -0.08 -0.13 0.28 -0.15 0.09 -0.32 7 8 9 AU AG AU Frequencies -- 528.2939 574.8510 876.3221 Red. masses -- 1.5775 2.6396 1.6034 Frc consts -- 0.2594 0.5139 0.7255 IR Inten -- 1.2892 0.0000 172.2526 Raman Activ -- 0.0000 36.3065 0.0000 Depolar (P) -- 0.0000 0.7496 0.0000 Depolar (U) -- 0.0000 0.8569 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 0.04 0.20 0.02 -0.07 0.14 0.04 -0.05 2 1 -0.33 -0.12 0.11 0.53 0.22 -0.17 -0.29 -0.23 0.09 3 6 0.02 0.01 -0.08 -0.03 -0.10 0.06 -0.03 0.00 0.04 4 1 0.04 -0.24 0.01 -0.06 0.01 0.01 -0.33 -0.17 0.08 5 1 0.09 0.05 -0.32 -0.06 -0.11 0.13 0.12 0.05 -0.07 6 6 0.07 0.00 0.05 -0.06 -0.09 -0.03 -0.05 0.00 -0.01 7 1 0.02 -0.24 -0.05 -0.06 0.01 0.03 -0.31 -0.17 0.13 8 1 0.27 0.02 0.20 -0.13 -0.10 -0.07 0.14 0.05 -0.01 9 6 -0.10 0.03 0.04 -0.20 -0.02 0.07 0.14 0.04 -0.05 10 1 -0.33 -0.12 0.11 -0.53 -0.22 0.17 -0.29 -0.23 0.09 11 6 0.02 0.01 -0.08 0.03 0.10 -0.06 -0.03 0.00 0.04 12 1 0.04 -0.24 0.01 0.06 -0.01 -0.01 -0.33 -0.17 0.08 13 1 0.09 0.05 -0.32 0.06 0.11 -0.13 0.12 0.05 -0.07 14 6 0.07 0.00 0.05 0.06 0.09 0.03 -0.05 0.00 -0.01 15 1 0.02 -0.24 -0.05 0.06 -0.01 -0.03 -0.31 -0.17 0.13 16 1 0.27 0.02 0.20 0.13 0.10 0.07 0.14 0.05 -0.01 10 11 12 AG AU AG Frequencies -- 876.8276 905.3122 909.7310 Red. masses -- 1.3910 1.1820 1.1450 Frc consts -- 0.6301 0.5708 0.5583 IR Inten -- 0.0000 30.1975 0.0000 Raman Activ -- 9.7485 0.0000 0.7440 Depolar (P) -- 0.7214 0.0000 0.7500 Depolar (U) -- 0.8382 0.0000 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.07 0.03 0.02 0.00 0.06 -0.01 0.00 -0.01 2 1 0.37 0.22 -0.12 0.04 0.00 0.11 0.02 0.00 0.06 3 6 0.00 -0.02 -0.04 0.01 0.02 -0.04 0.02 -0.04 -0.03 4 1 0.26 0.20 -0.10 0.38 0.23 -0.10 0.12 0.29 -0.14 5 1 -0.10 -0.06 0.09 0.17 0.07 -0.03 -0.19 -0.13 0.27 6 6 0.02 -0.02 0.03 -0.03 -0.02 -0.03 -0.03 0.04 -0.01 7 1 0.27 0.20 -0.07 -0.36 -0.23 0.14 -0.19 -0.28 -0.06 8 1 -0.14 -0.05 -0.01 -0.15 -0.08 0.08 0.32 0.11 0.10 9 6 0.09 0.07 -0.03 0.02 0.00 0.06 0.01 0.00 0.01 10 1 -0.37 -0.22 0.12 0.04 0.00 0.11 -0.02 0.00 -0.06 11 6 0.00 0.02 0.04 0.01 0.02 -0.04 -0.02 0.04 0.03 12 1 -0.26 -0.20 0.10 0.38 0.23 -0.10 -0.12 -0.29 0.14 13 1 0.10 0.06 -0.09 0.17 0.07 -0.03 0.19 0.13 -0.27 14 6 -0.02 0.02 -0.03 -0.03 -0.02 -0.03 0.03 -0.04 0.01 15 1 -0.27 -0.20 0.07 -0.36 -0.23 0.14 0.19 0.28 0.06 16 1 0.14 0.05 0.01 -0.15 -0.08 0.08 -0.32 -0.11 -0.10 13 14 15 AU AG AU Frequencies -- 1019.1987 1087.0721 1097.0908 Red. masses -- 1.2973 1.9471 1.2730 Frc consts -- 0.7940 1.3557 0.9027 IR Inten -- 3.4693 0.0000 38.3201 Raman Activ -- 0.0000 36.6322 0.0000 Depolar (P) -- 0.0000 0.1284 0.0000 Depolar (U) -- 0.0000 0.2276 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.09 -0.01 0.03 -0.03 -0.04 0.01 2 1 -0.07 0.01 -0.19 0.28 0.23 -0.09 0.37 0.22 -0.12 3 6 -0.01 0.08 0.02 0.07 0.02 0.11 0.01 0.02 0.06 4 1 0.07 -0.23 0.13 -0.02 -0.31 0.23 -0.04 -0.22 0.15 5 1 0.11 0.14 -0.34 -0.05 -0.01 -0.08 0.20 0.09 -0.15 6 6 0.01 -0.08 0.00 -0.02 0.03 -0.12 -0.03 0.02 -0.06 7 1 0.03 0.22 0.16 -0.17 -0.29 -0.19 -0.13 -0.21 -0.11 8 1 -0.30 -0.12 -0.21 0.01 -0.02 0.09 0.25 0.08 0.00 9 6 0.01 0.00 0.02 0.09 0.01 -0.03 -0.03 -0.04 0.01 10 1 -0.07 0.01 -0.19 -0.28 -0.23 0.09 0.37 0.22 -0.12 11 6 -0.01 0.08 0.02 -0.07 -0.02 -0.11 0.01 0.02 0.06 12 1 0.07 -0.23 0.13 0.02 0.31 -0.23 -0.04 -0.22 0.15 13 1 0.11 0.14 -0.34 0.05 0.01 0.08 0.20 0.09 -0.15 14 6 0.01 -0.08 0.00 0.02 -0.03 0.12 -0.03 0.02 -0.06 15 1 0.03 0.22 0.16 0.17 0.29 0.19 -0.13 -0.21 -0.11 16 1 -0.30 -0.12 -0.21 -0.01 0.02 -0.09 0.25 0.08 0.00 16 17 18 AG AU AU Frequencies -- 1107.6013 1135.3163 1137.6363 Red. masses -- 1.0522 1.7034 1.0262 Frc consts -- 0.7605 1.2936 0.7825 IR Inten -- 0.0000 4.2733 2.7785 Raman Activ -- 3.5748 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.00 0.00 2 1 -0.09 0.01 -0.25 -0.29 -0.11 0.10 0.05 -0.01 0.15 3 6 -0.01 0.03 0.02 0.02 -0.03 0.11 0.01 0.01 -0.02 4 1 0.31 -0.06 0.06 0.39 -0.06 0.14 -0.27 0.02 -0.03 5 1 -0.29 -0.05 -0.16 -0.04 -0.05 -0.01 0.38 0.12 0.06 6 6 0.02 -0.03 0.00 -0.05 -0.02 -0.10 -0.02 -0.01 -0.01 7 1 -0.20 0.05 0.24 0.22 -0.03 -0.36 0.19 -0.01 -0.19 8 1 0.13 0.07 -0.31 -0.03 -0.05 0.03 -0.26 -0.14 0.27 9 6 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.00 0.00 10 1 0.09 -0.01 0.25 -0.29 -0.11 0.10 0.05 -0.01 0.15 11 6 0.01 -0.03 -0.02 0.02 -0.03 0.11 0.01 0.01 -0.02 12 1 -0.31 0.06 -0.06 0.39 -0.06 0.14 -0.27 0.02 -0.03 13 1 0.29 0.05 0.16 -0.04 -0.05 -0.01 0.38 0.12 0.06 14 6 -0.02 0.03 0.00 -0.05 -0.02 -0.10 -0.02 -0.01 -0.01 15 1 0.20 -0.05 -0.24 0.22 -0.03 -0.36 0.19 -0.01 -0.19 16 1 -0.13 -0.07 0.31 -0.03 -0.05 0.03 -0.26 -0.14 0.27 19 20 21 AG AG AG Frequencies -- 1165.0535 1222.1195 1247.5735 Red. masses -- 1.2572 1.1711 1.2330 Frc consts -- 1.0054 1.0306 1.1307 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9940 12.7250 7.7002 Depolar (P) -- 0.6660 0.0869 0.7500 Depolar (U) -- 0.7996 0.1599 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.00 -0.01 0.04 0.00 -0.01 0.00 -0.02 2 1 -0.18 -0.07 0.06 -0.25 -0.12 0.08 0.00 0.00 0.01 3 6 -0.01 -0.02 0.06 0.04 -0.03 0.01 -0.06 -0.03 0.01 4 1 0.44 0.05 0.06 0.04 0.00 0.01 0.33 0.14 -0.04 5 1 0.15 0.03 -0.05 -0.38 -0.18 0.15 0.32 0.10 -0.06 6 6 -0.04 -0.02 -0.04 0.02 -0.03 -0.04 0.05 0.03 -0.03 7 1 0.31 0.07 -0.31 0.03 0.00 -0.03 -0.29 -0.15 0.16 8 1 0.15 0.03 -0.06 -0.40 -0.18 0.10 -0.29 -0.10 0.15 9 6 -0.02 -0.05 0.00 0.01 -0.04 0.00 0.01 0.00 0.02 10 1 0.18 0.07 -0.06 0.25 0.12 -0.08 0.00 0.00 -0.01 11 6 0.01 0.02 -0.06 -0.04 0.03 -0.01 0.06 0.03 -0.01 12 1 -0.44 -0.05 -0.06 -0.04 0.00 -0.01 -0.33 -0.14 0.04 13 1 -0.15 -0.03 0.05 0.38 0.18 -0.15 -0.32 -0.10 0.06 14 6 0.04 0.02 0.04 -0.02 0.03 0.04 -0.05 -0.03 0.03 15 1 -0.31 -0.07 0.31 -0.03 0.00 0.03 0.29 0.15 -0.16 16 1 -0.15 -0.03 0.06 0.40 0.18 -0.10 0.29 0.10 -0.15 22 23 24 AU AU AG Frequencies -- 1267.3738 1367.5695 1391.7064 Red. masses -- 1.3421 1.4593 1.8711 Frc consts -- 1.2701 1.6080 2.1352 IR Inten -- 6.2013 2.9334 0.0000 Raman Activ -- 0.0000 0.0000 23.9239 Depolar (P) -- 0.0000 0.0000 0.2114 Depolar (U) -- 0.0000 0.0000 0.3490 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 0.03 0.00 0.09 -0.08 0.13 0.03 2 1 0.02 0.01 -0.01 0.17 -0.02 0.49 -0.04 0.17 0.02 3 6 -0.08 -0.03 -0.02 -0.01 0.06 -0.04 0.04 -0.08 -0.01 4 1 0.19 0.17 -0.09 -0.16 0.00 -0.04 -0.15 0.04 -0.05 5 1 0.39 0.12 -0.05 -0.25 0.00 -0.12 0.31 -0.01 0.30 6 6 -0.05 -0.04 0.06 -0.02 -0.05 -0.05 0.03 -0.07 -0.02 7 1 0.21 0.17 -0.04 0.11 0.01 -0.13 -0.09 0.04 0.14 8 1 0.34 0.13 -0.19 0.12 0.02 -0.25 0.06 0.02 -0.43 9 6 0.03 0.02 -0.01 0.03 0.00 0.09 0.08 -0.13 -0.03 10 1 0.02 0.01 -0.01 0.17 -0.02 0.49 0.04 -0.17 -0.02 11 6 -0.08 -0.03 -0.02 -0.01 0.06 -0.04 -0.04 0.08 0.01 12 1 0.19 0.17 -0.09 -0.16 0.00 -0.04 0.15 -0.04 0.05 13 1 0.39 0.12 -0.05 -0.25 0.00 -0.12 -0.31 0.01 -0.30 14 6 -0.05 -0.04 0.06 -0.02 -0.05 -0.05 -0.03 0.07 0.02 15 1 0.21 0.17 -0.04 0.11 0.01 -0.13 0.09 -0.04 -0.14 16 1 0.34 0.13 -0.19 0.12 0.02 -0.25 -0.06 -0.02 0.43 25 26 27 AG AU AU Frequencies -- 1411.5571 1414.5534 1575.0021 Red. masses -- 1.3662 1.9617 1.4012 Frc consts -- 1.6038 2.3127 2.0479 IR Inten -- 0.0000 1.1690 4.9062 Raman Activ -- 26.0930 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.07 -0.09 0.13 0.04 0.04 -0.01 0.12 2 1 -0.20 0.02 -0.58 -0.05 0.17 0.03 -0.17 0.02 -0.47 3 6 0.05 -0.05 0.03 0.06 -0.07 0.00 0.02 -0.02 -0.02 4 1 -0.02 -0.06 0.04 -0.23 -0.02 -0.01 -0.20 0.20 -0.12 5 1 0.14 -0.04 0.16 0.24 -0.04 0.31 -0.04 -0.02 -0.14 6 6 -0.02 0.04 0.06 0.04 -0.07 -0.05 -0.03 0.02 0.00 7 1 0.04 0.06 0.02 -0.17 -0.03 0.15 0.08 -0.18 -0.24 8 1 -0.01 0.02 0.21 -0.01 -0.01 -0.40 -0.05 0.03 -0.13 9 6 0.02 0.00 0.07 -0.09 0.13 0.04 0.04 -0.01 0.12 10 1 0.20 -0.02 0.58 -0.05 0.17 0.03 -0.17 0.02 -0.47 11 6 -0.05 0.05 -0.03 0.06 -0.07 0.00 0.02 -0.02 -0.02 12 1 0.02 0.06 -0.04 -0.23 -0.02 -0.01 -0.20 0.20 -0.12 13 1 -0.14 0.04 -0.16 0.24 -0.04 0.31 -0.04 -0.02 -0.14 14 6 0.02 -0.04 -0.06 0.04 -0.07 -0.05 -0.03 0.02 0.00 15 1 -0.04 -0.06 -0.02 -0.17 -0.03 0.15 0.08 -0.18 -0.24 16 1 0.01 -0.02 -0.21 -0.01 -0.01 -0.40 -0.05 0.03 -0.13 28 29 30 AG AU AU Frequencies -- 1605.8078 1677.5682 1679.4126 Red. masses -- 1.2448 1.4312 1.2230 Frc consts -- 1.8912 2.3731 2.0323 IR Inten -- 0.0000 0.1999 11.5783 Raman Activ -- 18.2917 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.09 0.03 0.00 0.08 0.02 -0.01 -0.01 2 1 0.10 -0.01 0.28 -0.07 0.01 -0.20 0.01 -0.03 -0.01 3 6 0.00 0.02 0.00 -0.02 0.03 -0.07 -0.03 0.03 -0.05 4 1 0.17 -0.29 0.13 0.05 -0.29 0.05 0.16 -0.31 0.09 5 1 0.01 -0.01 0.27 0.01 0.00 0.36 0.03 0.02 0.34 6 6 0.00 -0.02 0.00 -0.03 -0.02 -0.07 0.00 0.03 0.06 7 1 -0.04 0.27 0.23 0.00 0.29 0.10 0.06 -0.30 -0.19 8 1 0.16 -0.01 0.21 0.22 -0.03 0.29 -0.18 0.05 -0.28 9 6 0.03 0.00 0.09 0.03 0.00 0.08 0.02 -0.01 -0.01 10 1 -0.10 0.01 -0.28 -0.07 0.01 -0.20 0.01 -0.03 -0.01 11 6 0.00 -0.02 0.00 -0.02 0.03 -0.07 -0.03 0.03 -0.05 12 1 -0.17 0.29 -0.13 0.05 -0.29 0.05 0.16 -0.31 0.09 13 1 -0.01 0.01 -0.27 0.01 0.00 0.36 0.03 0.02 0.34 14 6 0.00 0.02 0.00 -0.03 -0.02 -0.07 0.00 0.03 0.06 15 1 0.04 -0.27 -0.23 0.00 0.29 0.10 0.06 -0.30 -0.19 16 1 -0.16 0.01 -0.21 0.22 -0.03 0.29 -0.18 0.05 -0.28 31 32 33 AG AG AU Frequencies -- 1680.6216 1731.7005 3299.1019 Red. masses -- 1.2184 2.5118 1.0603 Frc consts -- 2.0276 4.4379 6.7994 IR Inten -- 0.0000 0.0000 19.1240 Raman Activ -- 18.7432 3.3023 0.0000 Depolar (P) -- 0.7470 0.7500 0.0000 Depolar (U) -- 0.8552 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 -0.07 0.01 -0.19 0.01 -0.02 0.00 2 1 -0.02 0.03 0.01 0.11 -0.01 0.32 -0.13 0.24 0.06 3 6 0.03 -0.03 0.05 0.06 -0.03 0.10 0.01 -0.01 0.03 4 1 -0.15 0.32 -0.09 -0.06 0.22 0.01 0.02 -0.13 -0.35 5 1 -0.03 -0.02 -0.33 -0.06 -0.04 -0.32 -0.08 0.25 0.03 6 6 0.00 -0.03 -0.06 0.01 0.02 0.12 -0.01 -0.01 -0.03 7 1 -0.05 0.31 0.19 0.05 -0.21 -0.05 0.23 -0.16 0.25 8 1 0.18 -0.05 0.28 -0.15 0.07 -0.29 -0.07 0.25 0.05 9 6 0.02 -0.02 -0.01 0.07 -0.01 0.19 0.01 -0.02 0.00 10 1 0.02 -0.03 -0.01 -0.11 0.01 -0.32 -0.13 0.24 0.06 11 6 -0.03 0.03 -0.05 -0.06 0.03 -0.10 0.01 -0.01 0.03 12 1 0.15 -0.32 0.09 0.06 -0.22 -0.01 0.02 -0.13 -0.35 13 1 0.03 0.02 0.33 0.06 0.04 0.32 -0.08 0.25 0.03 14 6 0.00 0.03 0.06 -0.01 -0.02 -0.12 -0.01 -0.01 -0.03 15 1 0.05 -0.31 -0.19 -0.05 0.21 0.05 0.23 -0.16 0.25 16 1 -0.18 0.05 -0.28 0.15 -0.07 0.29 -0.07 0.25 0.05 34 35 36 AG AG AU Frequencies -- 3299.5090 3303.9494 3305.8664 Red. masses -- 1.0588 1.0631 1.0571 Frc consts -- 6.7917 6.8377 6.8065 IR Inten -- 0.0000 0.0000 42.1101 Raman Activ -- 48.5735 151.0225 0.0000 Depolar (P) -- 0.7500 0.2617 0.0000 Depolar (U) -- 0.8571 0.4149 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.18 -0.33 -0.08 0.00 0.00 0.00 3 6 0.01 -0.02 0.03 -0.01 0.01 -0.03 -0.01 0.02 -0.03 4 1 0.02 -0.14 -0.35 -0.02 0.12 0.32 -0.02 0.13 0.34 5 1 -0.10 0.31 0.03 0.07 -0.22 -0.03 0.10 -0.32 -0.03 6 6 0.01 0.01 0.03 0.01 0.01 0.02 -0.01 -0.01 -0.03 7 1 -0.23 0.16 -0.25 -0.21 0.15 -0.23 0.22 -0.16 0.24 8 1 0.09 -0.31 -0.06 0.07 -0.22 -0.04 -0.09 0.32 0.06 9 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.18 0.33 0.08 0.00 0.00 0.00 11 6 -0.01 0.02 -0.03 0.01 -0.01 0.03 -0.01 0.02 -0.03 12 1 -0.02 0.14 0.35 0.02 -0.12 -0.32 -0.02 0.13 0.34 13 1 0.10 -0.31 -0.03 -0.07 0.22 0.03 0.10 -0.32 -0.03 14 6 -0.01 -0.01 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 -0.03 15 1 0.23 -0.16 0.25 0.21 -0.15 0.23 0.22 -0.16 0.24 16 1 -0.09 0.31 0.06 -0.07 0.22 0.04 -0.09 0.32 0.06 37 38 39 AU AG AU Frequencies -- 3316.9456 3319.4695 3372.3534 Red. masses -- 1.0879 1.0839 1.1146 Frc consts -- 7.0518 7.0366 7.4687 IR Inten -- 26.4569 0.0000 6.3270 Raman Activ -- 0.0000 317.9963 0.0000 Depolar (P) -- 0.0000 0.1438 0.0000 Depolar (U) -- 0.0000 0.2514 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.01 0.02 -0.04 -0.01 0.00 0.00 0.00 2 1 -0.29 0.54 0.13 -0.27 0.48 0.11 0.00 0.00 0.00 3 6 -0.01 0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.04 0.03 4 1 0.00 0.03 0.08 -0.01 0.05 0.13 0.01 -0.11 -0.32 5 1 0.07 -0.21 -0.02 0.08 -0.25 -0.02 0.11 -0.35 -0.03 6 6 0.00 0.01 0.01 0.00 0.02 0.01 0.03 -0.04 0.01 7 1 -0.05 0.04 -0.06 -0.08 0.06 -0.09 -0.21 0.13 -0.23 8 1 0.06 -0.20 -0.04 0.07 -0.25 -0.05 -0.09 0.34 0.08 9 6 0.03 -0.05 -0.01 -0.02 0.04 0.01 0.00 0.00 0.00 10 1 -0.29 0.54 0.13 0.27 -0.48 -0.11 0.00 0.00 0.00 11 6 -0.01 0.02 -0.01 0.01 -0.02 0.01 -0.01 0.04 0.03 12 1 0.00 0.03 0.08 0.01 -0.05 -0.13 0.01 -0.11 -0.32 13 1 0.07 -0.21 -0.02 -0.08 0.25 0.02 0.11 -0.35 -0.03 14 6 0.00 0.01 0.01 0.00 -0.02 -0.01 0.03 -0.04 0.01 15 1 -0.05 0.04 -0.06 0.08 -0.06 0.09 -0.21 0.13 -0.23 16 1 0.06 -0.20 -0.04 -0.07 0.25 0.05 -0.09 0.34 0.08 40 41 42 AG AG AU Frequencies -- 3378.0079 3378.3275 3382.8630 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4933 7.4883 7.4990 IR Inten -- 0.0000 0.0000 43.2741 Raman Activ -- 124.7144 93.5632 0.0000 Depolar (P) -- 0.6424 0.7479 0.0000 Depolar (U) -- 0.7823 0.8558 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 2 1 -0.08 0.15 0.03 0.01 -0.02 -0.01 -0.08 0.15 0.04 3 6 0.01 -0.04 -0.03 0.01 -0.03 -0.02 0.01 -0.04 -0.03 4 1 -0.01 0.12 0.34 -0.01 0.09 0.27 -0.01 0.10 0.29 5 1 -0.12 0.37 0.03 -0.10 0.32 0.02 -0.11 0.35 0.02 6 6 0.02 -0.03 0.01 -0.03 0.05 -0.01 0.02 -0.04 0.01 7 1 -0.18 0.12 -0.20 0.22 -0.14 0.25 -0.19 0.13 -0.21 8 1 -0.08 0.29 0.07 0.10 -0.39 -0.08 -0.09 0.35 0.08 9 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 0.08 -0.15 -0.03 -0.01 0.02 0.01 -0.08 0.15 0.04 11 6 -0.01 0.04 0.03 -0.01 0.03 0.02 0.01 -0.04 -0.03 12 1 0.01 -0.12 -0.34 0.01 -0.09 -0.27 -0.01 0.10 0.29 13 1 0.12 -0.37 -0.03 0.10 -0.32 -0.02 -0.11 0.35 0.02 14 6 -0.02 0.03 -0.01 0.03 -0.05 0.01 0.02 -0.04 0.01 15 1 0.18 -0.12 0.20 -0.22 0.14 -0.25 -0.19 0.13 -0.21 16 1 0.08 -0.29 -0.07 -0.10 0.39 0.08 -0.09 0.35 0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 393.03009 447.46058 730.10918 X 0.93263 0.33039 -0.14503 Y 0.16783 -0.04139 0.98495 Z -0.31941 0.94294 0.09405 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22037 0.19357 0.11863 Rotational constants (GHZ): 4.59187 4.03330 2.47188 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.9 (Joules/Mol) 95.77243 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.51 569.85 603.28 607.59 715.51 (Kelvin) 760.10 827.08 1260.83 1261.56 1302.54 1308.90 1466.40 1564.05 1578.47 1593.59 1633.46 1636.80 1676.25 1758.36 1794.98 1823.47 1967.62 2002.35 2030.91 2035.22 2266.07 2310.40 2413.64 2416.30 2418.04 2491.53 4746.67 4747.25 4753.64 4756.40 4772.34 4775.97 4852.06 4860.19 4860.65 4867.18 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124118 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.845 73.259 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.884 7.776 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.785 1.422 0.884 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.187 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.812552D-57 -57.090149 -131.454926 Total V=0 0.129255D+14 13.111448 30.190225 Vib (Bot) 0.216732D-69 -69.664077 -160.407465 Vib (Bot) 1 0.947933D+00 -0.023222 -0.053471 Vib (Bot) 2 0.451307D+00 -0.345528 -0.795607 Vib (Bot) 3 0.418992D+00 -0.377794 -0.869903 Vib (Bot) 4 0.415069D+00 -0.381880 -0.879311 Vib (Bot) 5 0.331280D+00 -0.479805 -1.104791 Vib (Bot) 6 0.303208D+00 -0.518259 -1.193336 Vib (Bot) 7 0.266447D+00 -0.574389 -1.322581 Vib (V=0) 0.344763D+01 0.537520 1.237686 Vib (V=0) 1 0.157172D+01 0.196374 0.452169 Vib (V=0) 2 0.117356D+01 0.069504 0.160039 Vib (V=0) 3 0.115235D+01 0.061583 0.141799 Vib (V=0) 4 0.114983D+01 0.060634 0.139616 Vib (V=0) 5 0.109979D+01 0.041309 0.095118 Vib (V=0) 6 0.108475D+01 0.035331 0.081352 Vib (V=0) 7 0.106656D+01 0.027987 0.064442 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128272D+06 5.108131 11.761905 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176155 -0.000003455 -0.000004061 2 1 -0.000006309 -0.000005246 0.000005641 3 6 0.000081342 0.000025329 -0.000004216 4 1 0.000001547 -0.000003321 0.000005744 5 1 -0.000007340 -0.000014279 -0.000023587 6 6 0.000017144 0.000043277 -0.000009228 7 1 0.000017699 0.000023232 -0.000008837 8 1 0.000013582 -0.000027885 0.000061292 9 6 0.000176155 0.000003455 0.000004061 10 1 0.000006309 0.000005246 -0.000005641 11 6 -0.000081342 -0.000025329 0.000004216 12 1 -0.000001547 0.000003321 -0.000005744 13 1 0.000007340 0.000014279 0.000023587 14 6 -0.000017144 -0.000043277 0.000009228 15 1 -0.000017699 -0.000023232 0.000008837 16 1 -0.000013582 0.000027885 -0.000061292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176155 RMS 0.000044345 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061051 RMS 0.000021831 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07310 0.00560 0.00930 0.01208 0.01459 Eigenvalues --- 0.01603 0.01963 0.02017 0.02336 0.02780 Eigenvalues --- 0.02894 0.03073 0.03472 0.03661 0.04092 Eigenvalues --- 0.05607 0.06830 0.07313 0.08116 0.08970 Eigenvalues --- 0.09751 0.09974 0.10110 0.11149 0.13917 Eigenvalues --- 0.14309 0.14843 0.20826 0.29458 0.29935 Eigenvalues --- 0.32079 0.35758 0.38563 0.38995 0.39042 Eigenvalues --- 0.39284 0.39408 0.39635 0.41901 0.44080 Eigenvalues --- 0.51341 0.54426 Eigenvectors required to have negative eigenvalues: R7 R6 R10 R11 A30 1 0.23327 0.22574 -0.20162 -0.18520 -0.17575 A34 D23 A9 A10 D13 1 0.17370 0.17094 -0.17048 0.17038 0.16527 Angle between quadratic step and forces= 53.99 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046022 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 3.49D-07 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00000 0.00000 0.00002 0.00002 2.03306 R2 2.62556 -0.00005 0.00000 -0.00022 -0.00022 2.62534 R3 2.62541 0.00003 0.00000 -0.00007 -0.00007 2.62534 R4 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R5 2.03007 -0.00003 0.00000 -0.00005 -0.00005 2.03002 R6 4.52039 -0.00001 0.00000 0.00031 0.00031 4.52070 R7 4.52011 0.00000 0.00000 0.00058 0.00058 4.52070 R8 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R9 2.03007 -0.00003 0.00000 -0.00005 -0.00005 2.03002 R10 4.52011 0.00000 0.00000 0.00058 0.00058 4.52070 R11 4.52039 0.00000 0.00000 0.00031 0.00031 4.52070 R12 4.81140 -0.00001 0.00000 -0.00080 -0.00080 4.81060 R13 2.03304 0.00000 0.00000 0.00002 0.00002 2.03306 R14 2.62556 -0.00005 0.00000 -0.00022 -0.00022 2.62534 R15 2.62541 0.00003 0.00000 -0.00007 -0.00007 2.62534 R16 2.03335 0.00001 0.00000 -0.00002 -0.00002 2.03333 R17 2.03007 -0.00003 0.00000 -0.00005 -0.00005 2.03002 R18 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R19 2.03007 -0.00003 0.00000 -0.00005 -0.00005 2.03002 A1 2.06304 -0.00002 0.00000 -0.00021 -0.00021 2.06283 A2 2.06317 -0.00003 0.00000 -0.00035 -0.00035 2.06283 A3 2.10241 0.00006 0.00000 0.00073 0.00073 2.10314 A4 2.07719 0.00002 0.00000 -0.00012 -0.00012 2.07707 A5 2.07432 -0.00002 0.00000 0.00042 0.00042 2.07474 A6 1.57951 -0.00001 0.00000 0.00002 0.00002 1.57954 A7 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A8 1.49354 -0.00001 0.00000 -0.00057 -0.00057 1.49297 A9 2.14106 0.00002 0.00000 -0.00014 -0.00014 2.14092 A10 0.99582 -0.00002 0.00000 0.00008 0.00008 0.99590 A11 2.07730 0.00001 0.00000 -0.00023 -0.00023 2.07707 A12 2.07406 0.00000 0.00000 0.00069 0.00069 2.07474 A13 1.57951 -0.00001 0.00000 0.00003 0.00003 1.57954 A14 1.98679 -0.00001 0.00000 -0.00028 -0.00028 1.98651 A15 1.49313 0.00000 0.00000 -0.00016 -0.00016 1.49297 A16 2.14125 0.00002 0.00000 -0.00033 -0.00033 2.14092 A17 0.99570 -0.00002 0.00000 0.00020 0.00020 0.99590 A18 1.27391 -0.00001 0.00000 0.00060 0.00060 1.27451 A19 2.06304 -0.00002 0.00000 -0.00021 -0.00021 2.06283 A20 2.06317 -0.00003 0.00000 -0.00035 -0.00035 2.06283 A21 2.10241 0.00006 0.00000 0.00073 0.00073 2.10314 A22 1.57951 -0.00001 0.00000 0.00002 0.00002 1.57954 A23 2.14106 0.00002 0.00000 -0.00014 -0.00014 2.14092 A24 2.07719 0.00002 0.00000 -0.00012 -0.00012 2.07707 A25 2.07432 -0.00002 0.00000 0.00042 0.00042 2.07474 A26 1.98649 0.00001 0.00000 0.00002 0.00002 1.98651 A27 0.99582 -0.00002 0.00000 0.00008 0.00008 0.99590 A28 1.57951 -0.00002 0.00000 0.00003 0.00003 1.57954 A29 1.49313 0.00001 0.00000 -0.00016 -0.00016 1.49297 A30 2.14125 0.00001 0.00000 -0.00033 -0.00033 2.14092 A31 2.07730 0.00001 0.00000 -0.00023 -0.00023 2.07707 A32 2.07406 0.00000 0.00000 0.00069 0.00069 2.07474 A33 1.98679 -0.00001 0.00000 -0.00028 -0.00028 1.98651 A34 0.99570 -0.00002 0.00000 0.00020 0.00020 0.99590 D1 -0.31606 0.00001 0.00000 0.00049 0.00049 -0.31556 D2 -2.87093 0.00000 0.00000 -0.00010 -0.00010 -2.87103 D3 1.17122 -0.00001 0.00000 -0.00014 -0.00014 1.17108 D4 -3.10270 -0.00001 0.00000 0.00002 0.00002 -3.10268 D5 0.62561 -0.00003 0.00000 -0.00057 -0.00057 0.62503 D6 -1.61543 -0.00003 0.00000 -0.00061 -0.00061 -1.61604 D7 0.31564 0.00000 0.00000 -0.00008 -0.00008 0.31556 D8 2.87087 0.00000 0.00000 0.00016 0.00016 2.87103 D9 -1.17116 0.00001 0.00000 0.00008 0.00008 -1.17108 D10 3.10226 0.00003 0.00000 0.00042 0.00042 3.10268 D11 -0.62569 0.00002 0.00000 0.00066 0.00066 -0.62503 D12 1.61546 0.00003 0.00000 0.00058 0.00058 1.61604 D13 -1.87404 0.00003 0.00000 0.00042 0.00042 -1.87363 D14 1.82523 0.00001 0.00000 -0.00009 -0.00009 1.82514 D15 0.07052 0.00001 0.00000 0.00072 0.00072 0.07124 D16 2.03054 -0.00005 0.00000 -0.00113 -0.00113 2.02941 D17 -2.17455 -0.00002 0.00000 -0.00123 -0.00123 -2.17578 D18 -0.15756 -0.00002 0.00000 -0.00162 -0.00162 -0.15918 D19 2.03027 -0.00003 0.00000 -0.00086 -0.00086 2.02941 D20 -2.17469 -0.00001 0.00000 -0.00109 -0.00109 -2.17578 D21 -0.15758 -0.00002 0.00000 -0.00161 -0.00161 -0.15918 D22 1.87394 -0.00001 0.00000 -0.00032 -0.00032 1.87363 D23 2.24514 -0.00002 0.00000 -0.00068 -0.00068 2.24446 D24 -1.82504 -0.00001 0.00000 -0.00010 -0.00010 -1.82514 D25 -1.45384 -0.00001 0.00000 -0.00046 -0.00046 -1.45430 D26 -0.07054 -0.00001 0.00000 -0.00070 -0.00070 -0.07124 D27 0.30066 -0.00001 0.00000 -0.00106 -0.00106 0.29960 D28 -2.03027 0.00002 0.00000 0.00086 0.00086 -2.02941 D29 2.17469 0.00001 0.00000 0.00109 0.00109 2.17578 D30 0.15758 0.00002 0.00000 0.00161 0.00161 0.15918 D31 -2.03054 0.00005 0.00000 0.00113 0.00113 -2.02941 D32 0.15756 0.00002 0.00000 0.00162 0.00162 0.15918 D33 -1.17122 0.00001 0.00000 0.00014 0.00014 -1.17108 D34 0.31606 -0.00001 0.00000 -0.00049 -0.00049 0.31556 D35 2.87093 0.00000 0.00000 0.00010 0.00010 2.87103 D36 1.61543 0.00003 0.00000 0.00061 0.00061 1.61604 D37 3.10270 0.00001 0.00000 -0.00002 -0.00002 3.10268 D38 -0.62561 0.00003 0.00000 0.00057 0.00057 -0.62503 D39 1.17116 -0.00001 0.00000 -0.00008 -0.00008 1.17108 D40 -0.31564 0.00000 0.00000 0.00008 0.00008 -0.31556 D41 -2.87087 0.00000 0.00000 -0.00016 -0.00016 -2.87103 D42 -1.61546 -0.00003 0.00000 -0.00058 -0.00058 -1.61604 D43 -3.10226 -0.00003 0.00000 -0.00042 -0.00042 -3.10268 D44 0.62569 -0.00003 0.00000 -0.00066 -0.00066 0.62503 D45 -0.07052 -0.00001 0.00000 -0.00072 -0.00072 -0.07124 D46 1.87404 -0.00003 0.00000 -0.00042 -0.00042 1.87363 D47 -1.82523 -0.00002 0.00000 0.00009 0.00009 -1.82514 D48 0.07054 0.00001 0.00000 0.00070 0.00070 0.07124 D49 -1.87394 0.00002 0.00000 0.00032 0.00032 -1.87363 D50 1.82504 0.00001 0.00000 0.00010 0.00010 1.82514 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001945 0.001800 NO RMS Displacement 0.000460 0.001200 YES Predicted change in Energy=-3.705863D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RHF|3-21G|C6H10|JAB213|07-Dec-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||ch airTS_opt+frq_3-21||0,1|C,1.3570240743,-0.0561767208,-0.4783824662|H,1 .8558320258,-0.9846603983,-0.6941086207|C,0.4799956052,0.4540297443,-1 .4275405505|H,0.538435788,0.0930830741,-2.4395091525|H,0.1720347077,1. 4802893478,-1.3500998069|C,1.2777165868,0.3543766639,0.846506495|H,1.9 44270215,-0.0827886288,1.5692452104|H,1.0169250968,1.3748289358,1.0579 739749|C,-1.3570240743,0.0561767208,0.4783824662|H,-1.8558320258,0.984 6603983,0.6941086207|C,-0.4799956052,-0.4540297443,1.4275405505|H,-0.5 38435788,-0.0930830741,2.4395091525|H,-0.1720347077,-1.4802893478,1.35 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WEINBERG Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 17:47:00 2015.