Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1652. 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 14-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_fcm2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/5=1,18=120,38=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=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.70769 -0.58998 -1.34921 H 0.88494 -0.272 -2.3599 H 0.30209 -1.57832 -1.24954 C 1.43797 -0.0407 -0.31332 H 1.99943 0.85612 -0.50881 C 1.22549 -0.40146 1.00302 H 0.84831 -1.37923 1.23295 H 1.79751 0.06044 1.78623 C -0.70769 0.58998 1.34921 H -0.88494 0.272 2.3599 H -0.30209 1.57832 1.24954 C -1.43797 0.0407 0.31332 H -1.99943 -0.85612 0.50881 C -1.22549 0.40146 -1.00302 H -0.84831 1.37923 -1.23295 H -1.79751 -0.06044 -1.78623 Add virtual bond connecting atoms C9 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.16D+00. The following ModRedundant input section has been read: B 6 9 D B 1 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 estimate D2E/DX2 ! ! R2 R(1,3) 1.073 estimate D2E/DX2 ! ! R3 R(1,4) 1.3813 estimate D2E/DX2 ! ! R4 R(1,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.076 estimate D2E/DX2 ! ! R6 R(4,6) 1.3813 estimate D2E/DX2 ! ! R7 R(6,7) 1.0729 estimate D2E/DX2 ! ! R8 R(6,8) 1.0742 estimate D2E/DX2 ! ! R9 R(6,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0743 estimate D2E/DX2 ! ! R11 R(9,11) 1.073 estimate D2E/DX2 ! ! R12 R(9,12) 1.3813 estimate D2E/DX2 ! ! R13 R(12,13) 1.076 estimate D2E/DX2 ! ! R14 R(12,14) 1.3813 estimate D2E/DX2 ! ! R15 R(14,15) 1.0729 estimate D2E/DX2 ! ! R16 R(14,16) 1.0742 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.9874 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0401 estimate D2E/DX2 ! ! A3 A(2,1,14) 99.1861 estimate D2E/DX2 ! ! A4 A(3,1,4) 119.767 estimate D2E/DX2 ! ! A5 A(3,1,14) 93.9179 estimate D2E/DX2 ! ! A6 A(4,1,14) 99.6339 estimate D2E/DX2 ! ! A7 A(1,4,5) 118.1028 estimate D2E/DX2 ! ! A8 A(1,4,6) 121.969 estimate D2E/DX2 ! ! A9 A(5,4,6) 118.105 estimate D2E/DX2 ! ! A10 A(4,6,7) 119.7561 estimate D2E/DX2 ! ! A11 A(4,6,8) 120.0383 estimate D2E/DX2 ! ! A12 A(4,6,9) 99.6383 estimate D2E/DX2 ! ! A13 A(7,6,8) 115.011 estimate D2E/DX2 ! ! A14 A(7,6,9) 93.9028 estimate D2E/DX2 ! ! A15 A(8,6,9) 99.1726 estimate D2E/DX2 ! ! A16 A(6,9,10) 99.1861 estimate D2E/DX2 ! ! A17 A(6,9,11) 93.9179 estimate D2E/DX2 ! ! A18 A(6,9,12) 99.6339 estimate D2E/DX2 ! ! A19 A(10,9,11) 114.9874 estimate D2E/DX2 ! ! A20 A(10,9,12) 120.0401 estimate D2E/DX2 ! ! A21 A(11,9,12) 119.767 estimate D2E/DX2 ! ! A22 A(9,12,13) 118.1028 estimate D2E/DX2 ! ! A23 A(9,12,14) 121.969 estimate D2E/DX2 ! ! A24 A(13,12,14) 118.105 estimate D2E/DX2 ! ! A25 A(1,14,12) 99.6383 estimate D2E/DX2 ! ! A26 A(1,14,15) 93.9028 estimate D2E/DX2 ! ! A27 A(1,14,16) 99.1726 estimate D2E/DX2 ! ! A28 A(12,14,15) 119.7561 estimate D2E/DX2 ! ! A29 A(12,14,16) 120.0383 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.011 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 14.4191 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 178.7457 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 167.6569 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -28.0165 estimate D2E/DX2 ! ! D5 D(14,1,4,5) -92.1525 estimate D2E/DX2 ! ! D6 D(14,1,4,6) 72.1742 estimate D2E/DX2 ! ! D7 D(2,1,14,12) -177.8091 estimate D2E/DX2 ! ! D8 D(2,1,14,15) -56.7333 estimate D2E/DX2 ! ! D9 D(2,1,14,16) 59.3885 estimate D2E/DX2 ! ! D10 D(3,1,14,12) 66.088 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -172.8362 estimate D2E/DX2 ! ! D12 D(3,1,14,16) -56.7144 estimate D2E/DX2 ! ! D13 D(4,1,14,12) -55.0018 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 66.074 estimate D2E/DX2 ! ! D15 D(4,1,14,16) -177.8043 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 27.996 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -178.7339 estimate D2E/DX2 ! ! D18 D(1,4,6,9) -72.1765 estimate D2E/DX2 ! ! D19 D(5,4,6,7) -167.6777 estimate D2E/DX2 ! ! D20 D(5,4,6,8) -14.4076 estimate D2E/DX2 ! ! D21 D(5,4,6,9) 92.1498 estimate D2E/DX2 ! ! D22 D(4,6,9,10) 177.8091 estimate D2E/DX2 ! ! D23 D(4,6,9,11) -66.088 estimate D2E/DX2 ! ! D24 D(4,6,9,12) 55.0018 estimate D2E/DX2 ! ! D25 D(7,6,9,10) 56.7333 estimate D2E/DX2 ! ! D26 D(7,6,9,11) 172.8362 estimate D2E/DX2 ! ! D27 D(7,6,9,12) -66.074 estimate D2E/DX2 ! ! D28 D(8,6,9,10) -59.3885 estimate D2E/DX2 ! ! D29 D(8,6,9,11) 56.7144 estimate D2E/DX2 ! ! D30 D(8,6,9,12) 177.8043 estimate D2E/DX2 ! ! D31 D(6,9,12,13) 92.1525 estimate D2E/DX2 ! ! D32 D(6,9,12,14) -72.1742 estimate D2E/DX2 ! ! D33 D(10,9,12,13) -14.4191 estimate D2E/DX2 ! ! D34 D(10,9,12,14) -178.7457 estimate D2E/DX2 ! ! D35 D(11,9,12,13) -167.6569 estimate D2E/DX2 ! ! D36 D(11,9,12,14) 28.0165 estimate D2E/DX2 ! ! D37 D(9,12,14,1) 72.1765 estimate D2E/DX2 ! ! D38 D(9,12,14,15) -27.996 estimate D2E/DX2 ! ! D39 D(9,12,14,16) 178.7339 estimate D2E/DX2 ! ! D40 D(13,12,14,1) -92.1498 estimate D2E/DX2 ! ! D41 D(13,12,14,15) 167.6777 estimate D2E/DX2 ! ! D42 D(13,12,14,16) 14.4076 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 0.707687 -0.589982 -1.349206 2 1 0 0.884941 -0.271999 -2.359901 3 1 0 0.302091 -1.578315 -1.249542 4 6 0 1.437969 -0.040701 -0.313320 5 1 0 1.999431 0.856124 -0.508811 6 6 0 1.225487 -0.401461 1.003016 7 1 0 0.848315 -1.379229 1.232950 8 1 0 1.797512 0.060442 1.786229 9 6 0 -0.707687 0.589982 1.349206 10 1 0 -0.884941 0.271999 2.359901 11 1 0 -0.302091 1.578315 1.249542 12 6 0 -1.437969 0.040701 0.313320 13 1 0 -1.999431 -0.856124 0.508811 14 6 0 -1.225487 0.401461 -1.003016 15 1 0 -0.848315 1.379229 -1.232950 16 1 0 -1.797512 -0.060442 -1.786229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074261 0.000000 3 H 1.072960 1.810821 0.000000 4 C 1.381333 2.132565 2.128612 0.000000 5 H 2.113312 2.437474 3.058780 1.075988 0.000000 6 C 2.415907 3.382595 2.704009 1.381318 2.113322 7 H 2.703741 3.759771 2.549660 2.128451 3.058693 8 H 3.382562 4.258368 3.760015 2.132512 2.437435 9 C 3.267572 4.127584 3.531948 2.786682 3.294168 10 H 4.127584 5.070005 4.226203 3.555250 4.109782 11 H 3.531948 4.226203 4.071213 2.844567 2.985024 12 C 2.786682 3.555250 2.844567 2.944542 3.627193 13 H 3.294168 4.109782 2.985024 3.627193 4.467464 14 C 2.199993 2.597805 2.512725 2.786609 3.294093 15 H 2.512458 2.645892 3.173448 2.844119 2.984572 16 H 2.597580 2.751256 2.645809 3.555023 4.109582 6 7 8 9 10 6 C 0.000000 7 H 1.072920 0.000000 8 H 1.074239 1.811006 0.000000 9 C 2.199993 2.512458 2.597580 0.000000 10 H 2.597805 2.645892 2.751256 1.074261 0.000000 11 H 2.512725 3.173448 2.645809 1.072960 1.810821 12 C 2.786609 2.844119 3.555023 1.381333 2.132565 13 H 3.294093 2.984572 4.109582 2.113312 2.437474 14 C 3.267434 3.531438 4.127313 2.415907 3.382595 15 H 3.531438 4.070418 4.225522 2.703741 3.759771 16 H 4.127313 4.225522 5.069642 3.382562 4.258368 11 12 13 14 15 11 H 0.000000 12 C 2.128612 0.000000 13 H 3.058780 1.075988 0.000000 14 C 2.704009 1.381318 2.113322 0.000000 15 H 2.549660 2.128451 3.058693 1.072920 0.000000 16 H 3.760015 2.132512 2.437435 1.074239 1.811006 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707687 -0.589982 -1.349206 2 1 0 0.884941 -0.271999 -2.359901 3 1 0 0.302091 -1.578315 -1.249542 4 6 0 1.437969 -0.040701 -0.313320 5 1 0 1.999431 0.856124 -0.508811 6 6 0 1.225487 -0.401461 1.003016 7 1 0 0.848315 -1.379229 1.232950 8 1 0 1.797512 0.060442 1.786229 9 6 0 -0.707687 0.589982 1.349206 10 1 0 -0.884941 0.271999 2.359901 11 1 0 -0.302091 1.578315 1.249542 12 6 0 -1.437969 0.040701 0.313320 13 1 0 -1.999431 -0.856124 0.508811 14 6 0 -1.225487 0.401461 -1.003016 15 1 0 -0.848315 1.379229 -1.232950 16 1 0 -1.797512 -0.060442 -1.786229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619000 3.6638393 2.3301439 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 227.7215427997 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= 7.76D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (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) = -231.615185608 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17053 -11.16987 -11.16962 -11.16938 -11.15290 Alpha occ. eigenvalues -- -11.15288 -1.08957 -1.03945 -0.94005 -0.87943 Alpha occ. eigenvalues -- -0.75811 -0.74721 -0.65314 -0.63692 -0.60332 Alpha occ. eigenvalues -- -0.57883 -0.52961 -0.51245 -0.50423 -0.49620 Alpha occ. eigenvalues -- -0.47972 -0.30272 -0.30058 Alpha virt. eigenvalues -- 0.15807 0.16892 0.28181 0.28804 0.31317 Alpha virt. eigenvalues -- 0.31969 0.32720 0.32981 0.37699 0.38174 Alpha virt. eigenvalues -- 0.38743 0.38751 0.41745 0.53951 0.53998 Alpha virt. eigenvalues -- 0.58237 0.58629 0.87532 0.88086 0.88575 Alpha virt. eigenvalues -- 0.93208 0.98207 0.99652 1.06222 1.07155 Alpha virt. eigenvalues -- 1.07223 1.08350 1.11643 1.13241 1.18318 Alpha virt. eigenvalues -- 1.24301 1.30014 1.30328 1.31631 1.33881 Alpha virt. eigenvalues -- 1.34739 1.38112 1.40392 1.41087 1.43299 Alpha virt. eigenvalues -- 1.46198 1.51061 1.60782 1.64793 1.65627 Alpha virt. eigenvalues -- 1.75792 1.86356 1.97259 2.23385 2.26195 Alpha virt. eigenvalues -- 2.66241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304120 0.389704 0.397099 0.441306 -0.040893 -0.106028 2 H 0.389704 0.470964 -0.023635 -0.046098 -0.002139 0.003065 3 H 0.397099 -0.023635 0.469749 -0.051663 0.002195 0.000585 4 C 0.441306 -0.046098 -0.051663 5.272807 0.405883 0.441283 5 H -0.040893 -0.002139 0.002195 0.405883 0.464203 -0.040892 6 C -0.106028 0.003065 0.000585 0.441283 -0.040892 5.304143 7 H 0.000588 -0.000016 0.001814 -0.051688 0.002195 0.397116 8 H 0.003064 -0.000058 -0.000016 -0.046105 -0.002137 0.389715 9 C -0.016846 0.000123 0.000322 -0.036285 0.000131 0.096386 10 H 0.000123 0.000000 -0.000005 0.000512 -0.000007 -0.006570 11 H 0.000322 -0.000005 0.000002 -0.003745 0.000266 -0.011854 12 C -0.036285 0.000512 -0.003745 -0.038457 0.000026 -0.036303 13 H 0.000131 -0.000007 0.000266 0.000026 0.000003 0.000132 14 C 0.096386 -0.006570 -0.011854 -0.036303 0.000132 -0.016850 15 H -0.011862 -0.000246 0.000524 -0.003748 0.000266 0.000323 16 H -0.006575 -0.000047 -0.000245 0.000512 -0.000007 0.000124 7 8 9 10 11 12 1 C 0.000588 0.003064 -0.016846 0.000123 0.000322 -0.036285 2 H -0.000016 -0.000058 0.000123 0.000000 -0.000005 0.000512 3 H 0.001814 -0.000016 0.000322 -0.000005 0.000002 -0.003745 4 C -0.051688 -0.046105 -0.036285 0.000512 -0.003745 -0.038457 5 H 0.002195 -0.002137 0.000131 -0.000007 0.000266 0.000026 6 C 0.397116 0.389715 0.096386 -0.006570 -0.011854 -0.036303 7 H 0.469701 -0.023605 -0.011862 -0.000246 0.000524 -0.003748 8 H -0.023605 0.470906 -0.006575 -0.000047 -0.000245 0.000512 9 C -0.011862 -0.006575 5.304120 0.389704 0.397099 0.441306 10 H -0.000246 -0.000047 0.389704 0.470964 -0.023635 -0.046098 11 H 0.000524 -0.000245 0.397099 -0.023635 0.469749 -0.051663 12 C -0.003748 0.000512 0.441306 -0.046098 -0.051663 5.272807 13 H 0.000266 -0.000007 -0.040893 -0.002139 0.002195 0.405883 14 C 0.000323 0.000124 -0.106028 0.003065 0.000585 0.441283 15 H 0.000002 -0.000005 0.000588 -0.000016 0.001814 -0.051688 16 H -0.000005 0.000000 0.003064 -0.000058 -0.000016 -0.046105 13 14 15 16 1 C 0.000131 0.096386 -0.011862 -0.006575 2 H -0.000007 -0.006570 -0.000246 -0.000047 3 H 0.000266 -0.011854 0.000524 -0.000245 4 C 0.000026 -0.036303 -0.003748 0.000512 5 H 0.000003 0.000132 0.000266 -0.000007 6 C 0.000132 -0.016850 0.000323 0.000124 7 H 0.000266 0.000323 0.000002 -0.000005 8 H -0.000007 0.000124 -0.000005 0.000000 9 C -0.040893 -0.106028 0.000588 0.003064 10 H -0.002139 0.003065 -0.000016 -0.000058 11 H 0.002195 0.000585 0.001814 -0.000016 12 C 0.405883 0.441283 -0.051688 -0.046105 13 H 0.464203 -0.040892 0.002195 -0.002137 14 C -0.040892 5.304143 0.397116 0.389715 15 H 0.002195 0.397116 0.469701 -0.023605 16 H -0.002137 0.389715 -0.023605 0.470906 Mulliken charges: 1 1 C -0.414354 2 H 0.214454 3 H 0.218609 4 C -0.248236 5 H 0.210776 6 C -0.414373 7 H 0.218643 8 H 0.214481 9 C -0.414354 10 H 0.214454 11 H 0.218609 12 C -0.248236 13 H 0.210776 14 C -0.414373 15 H 0.218643 16 H 0.214481 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018709 4 C -0.037460 6 C 0.018751 9 C 0.018709 12 C -0.037460 14 C 0.018751 Electronic spatial extent (au): = 594.6452 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= -42.4871 YY= -37.8671 ZZ= -35.8517 XY= 3.3228 XZ= 1.2444 YZ= -0.5500 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7518 YY= 0.8682 ZZ= 2.8836 XY= 3.3228 XZ= 1.2444 YZ= -0.5500 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= -404.7630 YYYY= -107.9095 ZZZZ= -306.5177 XXXY= 53.1394 XXXZ= 10.9239 YYYX= 35.7633 YYYZ= -16.8831 ZZZX= 3.2204 ZZZY= -16.1021 XXYY= -85.9903 XXZZ= -113.3000 YYZZ= -73.3960 XXYZ= -7.7689 YYXZ= 2.0862 ZZXY= 14.0930 N-N= 2.277215427997D+02 E-N=-9.937157411452D+02 KE= 2.311156446383D+02 Symmetry AG KE= 1.142070901292D+02 Symmetry AU KE= 1.169085545091D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009907167 0.005036926 0.001784711 2 1 -0.000009920 0.000026833 0.000009221 3 1 0.000004186 0.000038174 0.000011478 4 6 -0.000013815 -0.000012646 -0.000006176 5 1 0.000000979 -0.000000335 0.000000751 6 6 -0.009942765 0.005077231 0.001740654 7 1 0.000018810 0.000010992 0.000021734 8 1 -0.000000276 -0.000002322 0.000011076 9 6 0.009907167 -0.005036926 -0.001784711 10 1 0.000009920 -0.000026833 -0.000009221 11 1 -0.000004186 -0.000038174 -0.000011478 12 6 0.000013815 0.000012646 0.000006176 13 1 -0.000000979 0.000000335 -0.000000751 14 6 0.009942765 -0.005077231 -0.001740654 15 1 -0.000018810 -0.000010992 -0.000021734 16 1 0.000000276 0.000002322 -0.000011076 ------------------------------------------------------------------- Cartesian Forces: Max 0.009942765 RMS 0.003255626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011295110 RMS 0.001702831 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071902 RMS(Int)= 0.00014019 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706615 -0.589420 -1.348975 2 1 0 0.883613 -0.271289 -2.359669 3 1 0 0.300972 -1.577734 -1.249322 4 6 0 1.437381 -0.040470 -0.313241 5 1 0 1.998871 0.856324 -0.508786 6 6 0 1.225371 -0.401508 1.003086 7 1 0 0.848151 -1.379260 1.233009 8 1 0 1.797669 0.060206 1.786210 9 6 0 -0.707554 0.590036 1.349212 10 1 0 -0.885100 0.272234 2.359914 11 1 0 -0.301920 1.578350 1.249522 12 6 0 -1.437394 0.040466 0.313180 13 1 0 -1.998905 -0.856336 0.508631 14 6 0 -1.224399 0.400904 -1.003171 15 1 0 -0.847187 1.378651 -1.233132 16 1 0 -1.796185 -0.061152 -1.786467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074261 0.000000 3 H 1.072960 1.810840 0.000000 4 C 1.381343 2.132557 2.128580 0.000000 5 H 2.113295 2.437433 3.058741 1.075988 0.000000 6 C 2.415907 3.382584 2.703953 1.381309 2.113339 7 H 2.703798 3.759813 2.549660 2.128483 3.058732 8 H 3.382573 4.258368 3.759974 2.132520 2.437477 9 C 3.266681 4.126681 3.531109 2.786043 3.293600 10 H 4.126967 5.069341 4.225604 3.554920 4.109487 11 H 3.531084 4.225271 4.070451 2.843937 2.984394 12 C 2.785012 3.553644 2.842869 2.943346 3.626179 13 H 3.292687 4.108325 2.983329 3.626179 4.466605 14 C 2.197530 2.595312 2.510450 2.784939 3.292612 15 H 2.510183 2.643304 3.171552 2.842420 2.982876 16 H 2.595087 2.748461 2.643221 3.553417 4.108124 6 7 8 9 10 6 C 0.000000 7 H 1.072920 0.000000 8 H 1.074239 1.810988 0.000000 9 C 2.199810 2.512339 2.597658 0.000000 10 H 2.597883 2.646036 2.751607 1.074261 0.000000 11 H 2.512606 3.173389 2.645954 1.072960 1.810803 12 C 2.785970 2.843488 3.554693 1.381324 2.132572 13 H 3.293526 2.983941 4.109286 2.113329 2.437516 14 C 3.266544 3.530574 4.126696 2.415907 3.382606 15 H 3.530599 4.069655 4.224924 2.703685 3.759730 16 H 4.126409 4.224590 5.068978 3.382551 4.258368 11 12 13 14 15 11 H 0.000000 12 C 2.128644 0.000000 13 H 3.058820 1.075988 0.000000 14 C 2.704066 1.381327 2.113306 0.000000 15 H 2.549660 2.128418 3.058653 1.072920 0.000000 16 H 3.760057 2.132505 2.437394 1.074239 1.811025 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CI [X(C6H10)] New FWG=C01 [X(C6H10)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069657 -1.207496 0.253510 2 1 0 1.357846 -2.128640 -0.218165 3 1 0 0.894432 -1.274648 1.309933 4 6 0 1.439771 0.000583 -0.304763 5 1 0 1.803298 0.000716 -1.317480 6 6 0 1.069647 1.208412 0.253961 7 1 0 0.894092 1.275012 1.310324 8 1 0 1.357449 2.129728 -0.217563 9 6 0 -1.070741 1.207553 -0.253879 10 1 0 -1.359530 2.128613 0.217594 11 1 0 -0.895517 1.274667 -1.310305 12 6 0 -1.439771 -0.000666 0.304763 13 1 0 -1.803298 -0.000895 1.317480 14 6 0 -1.068563 -1.208353 -0.253593 15 1 0 -0.893007 -1.274992 -1.309953 16 1 0 -1.355764 -2.129754 0.218133 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619654 3.6672682 2.3315134 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7609332798 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_fcm2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.734119 0.661614 -0.007016 -0.152599 Ang= 85.53 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.615241890 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010128574 0.005010867 0.001703934 2 1 0.000026501 -0.000002380 0.000002333 3 1 0.000077127 -0.000000102 -0.000013899 4 6 0.000170993 -0.000027692 0.000239484 5 1 0.000000459 0.000002481 0.000008933 6 6 -0.009773356 0.005059659 0.001560756 7 1 0.000005267 0.000020038 0.000019816 8 1 -0.000012912 0.000013464 0.000012588 9 6 0.009677633 -0.005041230 -0.001877842 10 1 0.000022545 -0.000042623 -0.000010732 11 1 0.000007640 -0.000047857 -0.000017483 12 6 -0.000051950 0.000070998 0.000301117 13 1 0.000003008 -0.000001223 0.000006790 14 6 0.010109255 -0.005071202 -0.001909456 15 1 -0.000096940 0.000025435 -0.000019850 16 1 -0.000036696 0.000031367 -0.000006490 ------------------------------------------------------------------- Cartesian Forces: Max 0.010128574 RMS 0.003254880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011217149 RMS 0.001685225 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071902 RMS(Int)= 0.00014019 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707554 -0.590036 -1.349212 2 1 0 0.885100 -0.272234 -2.359914 3 1 0 0.301920 -1.578350 -1.249522 4 6 0 1.437394 -0.040466 -0.313180 5 1 0 1.998905 0.856336 -0.508631 6 6 0 1.224399 -0.400904 1.003171 7 1 0 0.847187 -1.378651 1.233132 8 1 0 1.796185 0.061152 1.786467 9 6 0 -0.706615 0.589420 1.348975 10 1 0 -0.883613 0.271289 2.359669 11 1 0 -0.300972 1.577734 1.249322 12 6 0 -1.437381 0.040470 0.313241 13 1 0 -1.998871 -0.856324 0.508786 14 6 0 -1.225371 0.401508 -1.003086 15 1 0 -0.848151 1.379260 -1.233009 16 1 0 -1.797669 -0.060206 -1.786210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074261 0.000000 3 H 1.072960 1.810803 0.000000 4 C 1.381324 2.132572 2.128644 0.000000 5 H 2.113329 2.437516 3.058820 1.075988 0.000000 6 C 2.415907 3.382606 2.704066 1.381327 2.113306 7 H 2.703685 3.759730 2.549660 2.128418 3.058653 8 H 3.382551 4.258368 3.760057 2.132505 2.437394 9 C 3.266681 4.126967 3.531084 2.785012 3.292687 10 H 4.126681 5.069341 4.225271 3.553644 4.108325 11 H 3.531109 4.225604 4.070451 2.842869 2.983329 12 C 2.786043 3.554920 2.843937 2.943346 3.626179 13 H 3.293600 4.109487 2.984394 3.626179 4.466605 14 C 2.199810 2.597883 2.512606 2.785970 3.293526 15 H 2.512339 2.646036 3.173389 2.843488 2.983941 16 H 2.597658 2.751607 2.645954 3.554693 4.109286 6 7 8 9 10 6 C 0.000000 7 H 1.072920 0.000000 8 H 1.074239 1.811025 0.000000 9 C 2.197530 2.510183 2.595087 0.000000 10 H 2.595312 2.643304 2.748461 1.074261 0.000000 11 H 2.510450 3.171552 2.643221 1.072960 1.810840 12 C 2.784939 2.842420 3.553417 1.381343 2.132557 13 H 3.292612 2.982876 4.108124 2.113295 2.437433 14 C 3.266544 3.530599 4.126409 2.415907 3.382584 15 H 3.530574 4.069655 4.224590 2.703798 3.759813 16 H 4.126696 4.224924 5.068978 3.382573 4.258368 11 12 13 14 15 11 H 0.000000 12 C 2.128580 0.000000 13 H 3.058741 1.075988 0.000000 14 C 2.703953 1.381309 2.113339 0.000000 15 H 2.549660 2.128483 3.058732 1.072920 0.000000 16 H 3.759974 2.132520 2.437477 1.074239 1.810988 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070741 -1.207553 0.253879 2 1 0 1.359530 -2.128613 -0.217594 3 1 0 0.895517 -1.274667 1.310305 4 6 0 1.439771 0.000666 -0.304763 5 1 0 1.803298 0.000895 -1.317480 6 6 0 1.068563 1.208353 0.253593 7 1 0 0.893007 1.274992 1.309953 8 1 0 1.355764 2.129754 -0.218133 9 6 0 -1.069657 1.207496 -0.253510 10 1 0 -1.357846 2.128640 0.218165 11 1 0 -0.894432 1.274648 -1.309933 12 6 0 -1.439771 -0.000583 0.304763 13 1 0 -1.803298 -0.000716 1.317480 14 6 0 -1.069647 -1.208412 -0.253961 15 1 0 -0.894092 -1.275012 -1.310324 16 1 0 -1.357449 -2.129728 0.217563 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619654 3.6672682 2.3315134 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7609332798 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_fcm2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.615241890 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009677630 0.005041232 0.001877847 2 1 -0.000022546 0.000042623 0.000010729 3 1 -0.000007637 0.000047855 0.000017481 4 6 0.000051952 -0.000070995 -0.000301115 5 1 -0.000003010 0.000001220 -0.000006789 6 6 -0.010109251 0.005071201 0.001909446 7 1 0.000096937 -0.000025434 0.000019852 8 1 0.000036698 -0.000031368 0.000006492 9 6 0.010128565 -0.005010868 -0.001703942 10 1 -0.000026502 0.000002381 -0.000002330 11 1 -0.000077123 0.000000102 0.000013900 12 6 -0.000170995 0.000027689 -0.000239481 13 1 -0.000000457 -0.000002477 -0.000008933 14 6 0.009773356 -0.005059661 -0.001560750 15 1 -0.000005270 -0.000020037 -0.000019817 16 1 0.000012912 -0.000013464 -0.000012591 ------------------------------------------------------------------- Cartesian Forces: Max 0.010128565 RMS 0.003254879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011217144 RMS 0.001685224 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04996 0.00790 0.01524 0.01791 0.02377 Eigenvalues --- 0.02414 0.03566 0.04671 0.06018 0.06105 Eigenvalues --- 0.06212 0.06346 0.06740 0.07181 0.07292 Eigenvalues --- 0.07920 0.07992 0.07996 0.08309 0.08369 Eigenvalues --- 0.08962 0.09376 0.11170 0.13942 0.15172 Eigenvalues --- 0.15474 0.16911 0.22055 0.36483 0.36484 Eigenvalues --- 0.36697 0.36697 0.36700 0.36700 0.36859 Eigenvalues --- 0.36859 0.36863 0.36864 0.44549 0.48153 Eigenvalues --- 0.48861 0.48879 Eigenvectors required to have negative eigenvalues: R9 R4 A6 A25 A18 1 -0.62213 0.60965 -0.11282 -0.11281 0.11106 A12 R14 R3 R6 R12 1 0.11104 -0.09015 -0.09014 0.08973 0.08973 RFO step: Lambda0=3.984139201D-07 Lambda=-6.93040368D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.03286914 RMS(Int)= 0.00120177 Iteration 2 RMS(Cart)= 0.00159794 RMS(Int)= 0.00018780 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00018780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03006 0.00000 0.00000 0.00056 0.00056 2.03062 R2 2.02760 -0.00004 0.00000 0.00007 0.00007 2.02767 R3 2.61034 -0.00003 0.00000 0.00199 0.00199 2.61233 R4 4.15738 -0.01130 0.00000 -0.21007 -0.21006 3.94732 R5 2.03332 0.00000 0.00000 0.00014 0.00014 2.03346 R6 2.61031 -0.00001 0.00000 0.00329 0.00328 2.61360 R7 2.02753 -0.00001 0.00000 0.00017 0.00017 2.02769 R8 2.03002 0.00001 0.00000 0.00059 0.00059 2.03061 R9 4.15738 -0.01130 0.00000 -0.20440 -0.20441 3.95297 R10 2.03006 0.00000 0.00000 0.00058 0.00058 2.03064 R11 2.02760 -0.00004 0.00000 0.00012 0.00012 2.02773 R12 2.61034 -0.00003 0.00000 0.00327 0.00326 2.61361 R13 2.03332 0.00000 0.00000 0.00014 0.00014 2.03346 R14 2.61031 -0.00001 0.00000 0.00200 0.00201 2.61232 R15 2.02753 -0.00001 0.00000 0.00012 0.00012 2.02764 R16 2.03002 0.00001 0.00000 0.00058 0.00058 2.03060 A1 2.00691 0.00001 0.00000 -0.00617 -0.00644 2.00047 A2 2.09510 0.00000 0.00000 -0.00757 -0.00781 2.08729 A3 1.73112 -0.00002 0.00000 0.00764 0.00759 1.73871 A4 2.09033 0.00000 0.00000 -0.00565 -0.00622 2.08411 A5 1.63918 -0.00001 0.00000 0.01576 0.01577 1.65495 A6 1.73894 0.00001 0.00000 0.01958 0.01980 1.75874 A7 2.06128 0.00000 0.00000 0.00274 0.00268 2.06396 A8 2.12876 0.00000 0.00000 -0.01483 -0.01540 2.11336 A9 2.06132 0.00000 0.00000 0.00290 0.00283 2.06415 A10 2.09014 0.00001 0.00000 -0.00614 -0.00671 2.08343 A11 2.09506 0.00000 0.00000 -0.00728 -0.00753 2.08753 A12 1.73902 -0.00001 0.00000 0.01859 0.01880 1.75781 A13 2.00732 -0.00001 0.00000 -0.00661 -0.00693 2.00039 A14 1.63891 0.00000 0.00000 0.01723 0.01725 1.65617 A15 1.73089 0.00000 0.00000 0.00870 0.00864 1.73953 A16 1.73112 -0.00002 0.00000 0.00857 0.00851 1.73964 A17 1.63918 -0.00001 0.00000 0.01711 0.01713 1.65631 A18 1.73894 0.00001 0.00000 0.01864 0.01885 1.75779 A19 2.00691 0.00001 0.00000 -0.00641 -0.00673 2.00018 A20 2.09510 0.00000 0.00000 -0.00730 -0.00755 2.08754 A21 2.09033 0.00000 0.00000 -0.00625 -0.00682 2.08351 A22 2.06128 0.00000 0.00000 0.00291 0.00284 2.06412 A23 2.12876 0.00000 0.00000 -0.01483 -0.01540 2.11336 A24 2.06132 0.00000 0.00000 0.00274 0.00267 2.06399 A25 1.73902 -0.00001 0.00000 0.01953 0.01975 1.75877 A26 1.63891 0.00000 0.00000 0.01589 0.01590 1.65481 A27 1.73089 0.00000 0.00000 0.00777 0.00771 1.73860 A28 2.09014 0.00001 0.00000 -0.00554 -0.00611 2.08403 A29 2.09506 0.00000 0.00000 -0.00754 -0.00779 2.08727 A30 2.00732 -0.00001 0.00000 -0.00636 -0.00665 2.00068 D1 0.25166 -0.00001 0.00000 0.02647 0.02639 0.27805 D2 3.11970 -0.00001 0.00000 -0.01162 -0.01160 3.10810 D3 2.92616 0.00001 0.00000 -0.02201 -0.02196 2.90421 D4 -0.48898 0.00001 0.00000 -0.06010 -0.05995 -0.54893 D5 -1.60836 0.00001 0.00000 0.00708 0.00709 -1.60127 D6 1.25968 0.00001 0.00000 -0.03100 -0.03090 1.22878 D7 -3.10335 0.00000 0.00000 -0.00450 -0.00447 -3.10782 D8 -0.99018 0.00001 0.00000 -0.00286 -0.00281 -0.99300 D9 1.03652 0.00000 0.00000 -0.00478 -0.00484 1.03169 D10 1.15345 -0.00001 0.00000 -0.00274 -0.00260 1.15085 D11 -3.01656 0.00001 0.00000 -0.00110 -0.00095 -3.01751 D12 -0.98985 -0.00001 0.00000 -0.00302 -0.00298 -0.99283 D13 -0.95996 0.00000 0.00000 -0.00426 -0.00413 -0.96409 D14 1.15321 0.00001 0.00000 -0.00262 -0.00248 1.15073 D15 -3.10327 0.00000 0.00000 -0.00454 -0.00450 -3.10777 D16 0.48862 0.00001 0.00000 0.06220 0.06205 0.55067 D17 -3.11950 0.00000 0.00000 0.01202 0.01201 -3.10748 D18 -1.25972 0.00000 0.00000 0.03212 0.03203 -1.22769 D19 -2.92653 0.00000 0.00000 0.02410 0.02403 -2.90250 D20 -0.25146 0.00000 0.00000 -0.02609 -0.02601 -0.27747 D21 1.60832 0.00000 0.00000 -0.00598 -0.00599 1.60232 D22 3.10335 0.00000 0.00000 0.00297 0.00293 3.10628 D23 -1.15345 0.00001 0.00000 0.00138 0.00125 -1.15221 D24 0.95996 0.00000 0.00000 0.00245 0.00232 0.96228 D25 0.99018 -0.00001 0.00000 0.00178 0.00173 0.99191 D26 3.01656 -0.00001 0.00000 0.00018 0.00005 3.01661 D27 -1.15321 -0.00001 0.00000 0.00125 0.00112 -1.15209 D28 -1.03652 0.00000 0.00000 0.00353 0.00357 -1.03295 D29 0.98985 0.00001 0.00000 0.00194 0.00190 0.99175 D30 3.10327 0.00000 0.00000 0.00301 0.00296 3.10623 D31 1.60836 -0.00001 0.00000 -0.00601 -0.00602 1.60234 D32 -1.25968 -0.00001 0.00000 0.03210 0.03200 -1.22768 D33 -0.25166 0.00001 0.00000 -0.02599 -0.02591 -0.27757 D34 -3.11970 0.00001 0.00000 0.01212 0.01211 -3.10759 D35 -2.92616 -0.00001 0.00000 0.02393 0.02386 -2.90230 D36 0.48898 -0.00001 0.00000 0.06204 0.06188 0.55086 D37 1.25972 0.00000 0.00000 -0.03103 -0.03093 1.22879 D38 -0.48862 -0.00001 0.00000 -0.06026 -0.06012 -0.54874 D39 3.11950 0.00000 0.00000 -0.01152 -0.01151 3.10799 D40 -1.60832 0.00000 0.00000 0.00705 0.00707 -1.60125 D41 2.92653 0.00000 0.00000 -0.02218 -0.02212 2.90441 D42 0.25146 0.00000 0.00000 0.02656 0.02649 0.27795 Item Value Threshold Converged? Maximum Force 0.011295 0.000450 NO RMS Force 0.001703 0.000300 NO Maximum Displacement 0.095408 0.001800 NO RMS Displacement 0.034344 0.001200 NO Predicted change in Energy=-3.484809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659001 -0.566163 -1.336036 2 1 0 0.842791 -0.254954 -2.347987 3 1 0 0.267251 -1.560298 -1.238282 4 6 0 1.413143 -0.029672 -0.309178 5 1 0 1.978989 0.864197 -0.505955 6 6 0 1.176646 -0.378471 1.008111 7 1 0 0.815112 -1.362910 1.235094 8 1 0 1.756206 0.076809 1.790092 9 6 0 -0.660442 0.566398 1.336827 10 1 0 -0.845214 0.254944 2.348532 11 1 0 -0.270421 1.561320 1.239876 12 6 0 -1.413335 0.029602 0.308304 13 1 0 -1.979416 -0.864351 0.504019 14 6 0 -1.175000 0.378311 -1.007968 15 1 0 -0.811533 1.362036 -1.234833 16 1 0 -1.753777 -0.076798 -1.790616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074558 0.000000 3 H 1.072999 1.807378 0.000000 4 C 1.382385 2.129037 2.125821 0.000000 5 H 2.115971 2.436499 3.056881 1.076060 0.000000 6 C 2.407947 3.374924 2.696292 1.383055 2.116689 7 H 2.696273 3.750574 2.541004 2.126015 3.057101 8 H 3.374899 4.250658 3.750753 2.129780 2.437507 9 C 3.188702 4.063519 3.466213 2.713740 3.232820 10 H 4.063609 5.016638 4.171081 3.499230 4.061455 11 H 3.467755 4.172632 4.021797 2.786613 2.931511 12 C 2.711709 3.496707 2.782819 2.893748 3.587121 13 H 3.230474 4.058344 2.927024 3.587121 4.435865 14 C 2.088831 2.503628 2.427207 2.711685 3.230441 15 H 2.427069 2.567208 3.115096 2.782601 2.926794 16 H 2.503521 2.661685 2.567178 3.496607 4.058247 6 7 8 9 10 6 C 0.000000 7 H 1.073009 0.000000 8 H 1.074553 1.807338 0.000000 9 C 2.091823 2.431016 2.507057 0.000000 10 H 2.507163 2.571746 2.666641 1.074566 0.000000 11 H 2.431153 3.119218 2.571716 1.073026 1.807242 12 C 2.713717 2.786397 3.499130 1.383061 2.129805 13 H 3.232788 2.931283 4.061359 2.116673 2.437512 14 C 3.188656 3.467524 4.063497 2.407947 3.374918 15 H 3.465981 4.021424 4.170763 2.696165 3.750640 16 H 4.063405 4.172314 5.016478 3.374905 4.250658 11 12 13 14 15 11 H 0.000000 12 C 2.126085 0.000000 13 H 3.057127 1.076060 0.000000 14 C 2.696400 1.382380 2.115987 0.000000 15 H 2.541004 2.125752 3.056854 1.072982 0.000000 16 H 3.750688 2.129012 2.436494 1.074545 1.807474 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012587 -1.203438 0.257363 2 1 0 1.315698 -2.124934 -0.204853 3 1 0 0.837035 -1.269869 1.313817 4 6 0 1.417692 -0.000013 -0.289123 5 1 0 1.800863 -0.000438 -1.294650 6 6 0 1.013405 1.204509 0.257248 7 1 0 0.839646 1.271134 1.313996 8 1 0 1.316688 2.125723 -0.205404 9 6 0 -1.014170 1.203904 -0.257209 10 1 0 -1.318118 2.124931 0.205410 11 1 0 -0.840599 1.270807 -1.313988 12 6 0 -1.417692 -0.000898 0.289123 13 1 0 -1.800863 -0.001564 1.294650 14 6 0 -1.011823 -1.204042 -0.257401 15 1 0 -0.836082 -1.270193 -1.313824 16 1 0 -1.314266 -2.125726 0.204848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5956547 3.9014031 2.4278483 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5975103724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_fcm2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000008 0.006490 0.000063 Ang= 0.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.618533664 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006448483 0.002142055 -0.000753728 2 1 0.000335944 -0.000402860 -0.000490251 3 1 0.000859503 -0.000715212 -0.000420163 4 6 0.003109441 0.000108731 0.000016318 5 1 -0.000134052 -0.000057364 0.000063596 6 6 -0.005434296 0.002680363 0.002265831 7 1 0.000785198 -0.000581357 0.000174969 8 1 0.000485517 -0.000271914 0.000338363 9 6 0.005958946 -0.002460060 0.000188988 10 1 -0.000305414 0.000320572 0.000453660 11 1 -0.000654801 0.000612847 0.000376027 12 6 -0.002811313 -0.000000282 0.001337729 13 1 0.000145578 0.000061550 -0.000011250 14 6 0.005632576 -0.002468500 -0.003024479 15 1 -0.000992996 0.000682679 -0.000144691 16 1 -0.000531347 0.000348753 -0.000370919 ------------------------------------------------------------------- Cartesian Forces: Max 0.006448483 RMS 0.002057966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003703597 RMS 0.000825015 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.04979 0.00816 0.01447 0.01859 0.02388 Eigenvalues --- 0.02438 0.03562 0.04607 0.06028 0.06151 Eigenvalues --- 0.06265 0.06328 0.06899 0.07166 0.07303 Eigenvalues --- 0.07843 0.07999 0.08008 0.08430 0.08451 Eigenvalues --- 0.09092 0.09408 0.11327 0.14187 0.14968 Eigenvalues --- 0.15309 0.16923 0.22067 0.36483 0.36484 Eigenvalues --- 0.36697 0.36698 0.36700 0.36703 0.36859 Eigenvalues --- 0.36859 0.36864 0.36865 0.44415 0.48006 Eigenvalues --- 0.48861 0.49003 Eigenvectors required to have negative eigenvalues: R9 R4 A6 A25 A18 1 -0.62169 0.61157 -0.11259 -0.11256 0.11050 A12 R14 R3 R6 R12 1 0.11048 -0.09038 -0.09038 0.08972 0.08972 RFO step: Lambda0=7.798150001D-09 Lambda=-1.60972097D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01989937 RMS(Int)= 0.00036849 Iteration 2 RMS(Cart)= 0.00026717 RMS(Int)= 0.00026359 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03062 0.00040 0.00000 0.00238 0.00238 2.03300 R2 2.02767 0.00031 0.00000 0.00163 0.00163 2.02930 R3 2.61233 0.00294 0.00000 0.01188 0.01188 2.62421 R4 3.94732 -0.00345 0.00000 -0.14480 -0.14480 3.80252 R5 2.03346 -0.00013 0.00000 -0.00055 -0.00055 2.03291 R6 2.61360 0.00216 0.00000 0.01077 0.01077 2.62437 R7 2.02769 0.00031 0.00000 0.00166 0.00166 2.02935 R8 2.03061 0.00039 0.00000 0.00234 0.00234 2.03295 R9 3.95297 -0.00370 0.00000 -0.14713 -0.14713 3.80585 R10 2.03064 0.00039 0.00000 0.00232 0.00232 2.03296 R11 2.02773 0.00030 0.00000 0.00163 0.00163 2.02935 R12 2.61361 0.00216 0.00000 0.01076 0.01077 2.62437 R13 2.03346 -0.00013 0.00000 -0.00055 -0.00055 2.03291 R14 2.61232 0.00294 0.00000 0.01188 0.01188 2.62420 R15 2.02764 0.00032 0.00000 0.00166 0.00166 2.02930 R16 2.03060 0.00041 0.00000 0.00240 0.00240 2.03300 A1 2.00047 -0.00026 0.00000 -0.01278 -0.01335 1.98711 A2 2.08729 0.00010 0.00000 -0.00641 -0.00682 2.08047 A3 1.73871 0.00025 0.00000 0.01270 0.01267 1.75139 A4 2.08411 -0.00027 0.00000 -0.00919 -0.01001 2.07410 A5 1.65495 0.00068 0.00000 0.02516 0.02523 1.68019 A6 1.75874 -0.00005 0.00000 0.01934 0.01946 1.77820 A7 2.06396 -0.00009 0.00000 -0.00130 -0.00139 2.06257 A8 2.11336 0.00017 0.00000 -0.00836 -0.00903 2.10433 A9 2.06415 -0.00014 0.00000 -0.00190 -0.00198 2.06217 A10 2.08343 -0.00018 0.00000 -0.00852 -0.00932 2.07411 A11 2.08753 0.00003 0.00000 -0.00691 -0.00731 2.08022 A12 1.75781 0.00010 0.00000 0.01972 0.01984 1.77766 A13 2.00039 -0.00023 0.00000 -0.01244 -0.01298 1.98742 A14 1.65617 0.00045 0.00000 0.02407 0.02412 1.68029 A15 1.73953 0.00020 0.00000 0.01225 0.01223 1.75176 A16 1.73964 0.00019 0.00000 0.01213 0.01211 1.75175 A17 1.65631 0.00045 0.00000 0.02392 0.02398 1.68029 A18 1.75779 0.00011 0.00000 0.01976 0.01988 1.77767 A19 2.00018 -0.00021 0.00000 -0.01224 -0.01277 1.98741 A20 2.08754 0.00002 0.00000 -0.00693 -0.00732 2.08022 A21 2.08351 -0.00018 0.00000 -0.00860 -0.00939 2.07412 A22 2.06412 -0.00014 0.00000 -0.00186 -0.00195 2.06217 A23 2.11336 0.00017 0.00000 -0.00836 -0.00903 2.10433 A24 2.06399 -0.00009 0.00000 -0.00133 -0.00142 2.06257 A25 1.75877 -0.00006 0.00000 0.01931 0.01943 1.77819 A26 1.65481 0.00068 0.00000 0.02531 0.02538 1.68019 A27 1.73860 0.00026 0.00000 0.01283 0.01280 1.75140 A28 2.08403 -0.00026 0.00000 -0.00911 -0.00994 2.07409 A29 2.08727 0.00010 0.00000 -0.00639 -0.00680 2.08047 A30 2.00068 -0.00028 0.00000 -0.01298 -0.01356 1.98712 D1 0.27805 0.00046 0.00000 0.03311 0.03297 0.31102 D2 3.10810 0.00021 0.00000 -0.00915 -0.00922 3.09888 D3 2.90421 -0.00054 0.00000 -0.03152 -0.03135 2.87286 D4 -0.54893 -0.00079 0.00000 -0.07377 -0.07353 -0.62246 D5 -1.60127 0.00015 0.00000 0.00746 0.00743 -1.59384 D6 1.22878 -0.00009 0.00000 -0.03480 -0.03475 1.19402 D7 -3.10782 0.00007 0.00000 0.00199 0.00203 -3.10579 D8 -0.99300 -0.00003 0.00000 0.00355 0.00362 -0.98937 D9 1.03169 -0.00011 0.00000 -0.00175 -0.00177 1.02992 D10 1.15085 0.00014 0.00000 0.00713 0.00726 1.15811 D11 -3.01751 0.00004 0.00000 0.00869 0.00885 -3.00866 D12 -0.99283 -0.00004 0.00000 0.00339 0.00346 -0.98937 D13 -0.96409 0.00024 0.00000 0.00568 0.00577 -0.95832 D14 1.15073 0.00015 0.00000 0.00724 0.00737 1.15810 D15 -3.10777 0.00007 0.00000 0.00194 0.00198 -3.10580 D16 0.55067 0.00070 0.00000 0.07241 0.07217 0.62284 D17 -3.10748 -0.00018 0.00000 0.00915 0.00921 -3.09828 D18 -1.22769 0.00015 0.00000 0.03432 0.03427 -1.19343 D19 -2.90250 0.00046 0.00000 0.03025 0.03010 -2.87240 D20 -0.27747 -0.00042 0.00000 -0.03301 -0.03286 -0.31033 D21 1.60232 -0.00009 0.00000 -0.00784 -0.00780 1.59452 D22 3.10628 -0.00002 0.00000 -0.00154 -0.00157 3.10471 D23 -1.15221 -0.00011 0.00000 -0.00644 -0.00657 -1.15878 D24 0.96228 -0.00015 0.00000 -0.00462 -0.00471 0.95757 D25 0.99191 0.00001 0.00000 -0.00347 -0.00354 0.98838 D26 3.01661 -0.00007 0.00000 -0.00837 -0.00854 3.00807 D27 -1.15209 -0.00011 0.00000 -0.00655 -0.00668 -1.15877 D28 -1.03295 0.00011 0.00000 0.00159 0.00162 -1.03133 D29 0.99175 0.00002 0.00000 -0.00331 -0.00338 0.98837 D30 3.10623 -0.00002 0.00000 -0.00149 -0.00152 3.10471 D31 1.60234 -0.00010 0.00000 -0.00787 -0.00783 1.59451 D32 -1.22768 0.00014 0.00000 0.03430 0.03425 -1.19343 D33 -0.27757 -0.00041 0.00000 -0.03290 -0.03275 -0.31032 D34 -3.10759 -0.00017 0.00000 0.00926 0.00932 -3.09827 D35 -2.90230 0.00045 0.00000 0.03005 0.02990 -2.87240 D36 0.55086 0.00069 0.00000 0.07222 0.07198 0.62284 D37 1.22879 -0.00010 0.00000 -0.03482 -0.03477 1.19402 D38 -0.54874 -0.00079 0.00000 -0.07397 -0.07372 -0.62246 D39 3.10799 0.00022 0.00000 -0.00903 -0.00910 3.09889 D40 -1.60125 0.00015 0.00000 0.00743 0.00740 -1.59385 D41 2.90441 -0.00055 0.00000 -0.03172 -0.03154 2.87286 D42 0.27795 0.00047 0.00000 0.03322 0.03308 0.31102 Item Value Threshold Converged? Maximum Force 0.003704 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.066143 0.001800 NO RMS Displacement 0.019871 0.001200 NO Predicted change in Energy=-8.688573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624582 -0.549629 -1.332117 2 1 0 0.820155 -0.246032 -2.345508 3 1 0 0.255812 -1.554263 -1.243245 4 6 0 1.402532 -0.028535 -0.306613 5 1 0 1.971000 0.863362 -0.503195 6 6 0 1.142480 -0.361565 1.016304 7 1 0 0.804532 -1.355254 1.243469 8 1 0 1.733279 0.086208 1.795910 9 6 0 -0.625440 0.549799 1.332433 10 1 0 -0.821598 0.245692 2.345534 11 1 0 -0.256964 1.554602 1.243935 12 6 0 -1.402599 0.028510 0.306308 13 1 0 -1.971053 -0.863381 0.502958 14 6 0 -1.141563 0.361417 -1.016353 15 1 0 -0.803187 1.354986 -1.243280 16 1 0 -1.731969 -0.085918 -1.796540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075816 0.000000 3 H 1.073861 1.801370 0.000000 4 C 1.388670 2.131562 2.126051 0.000000 5 H 2.120494 2.439121 3.055234 1.075770 0.000000 6 C 2.412191 3.379203 2.704491 1.388756 2.120323 7 H 2.704637 3.756511 2.554300 2.126157 3.055118 8 H 3.379061 4.253882 3.756397 2.131469 2.438517 9 C 3.141835 4.031171 3.440611 2.670882 3.195209 10 H 4.031016 4.994299 4.156920 3.472152 4.036754 11 H 3.441069 4.157711 4.014230 2.768473 2.914464 12 C 2.669859 3.471042 2.767058 2.871878 3.568395 13 H 3.194255 4.035557 2.912983 3.568395 4.419702 14 C 2.012209 2.446219 2.382009 2.669871 3.194266 15 H 2.382011 2.532469 3.095998 2.767068 2.912994 16 H 2.446232 2.615404 2.532478 3.471062 4.035573 6 7 8 9 10 6 C 0.000000 7 H 1.073886 0.000000 8 H 1.075793 1.801548 0.000000 9 C 2.013968 2.383687 2.448119 0.000000 10 H 2.448105 2.534142 2.618190 1.075794 0.000000 11 H 2.383685 3.097424 2.534151 1.073888 1.801548 12 C 2.670895 2.768484 3.472171 1.388759 2.131472 13 H 3.195220 2.914475 4.036771 2.120325 2.438519 14 C 3.141854 3.441082 4.031040 2.412191 3.379061 15 H 3.440623 4.014235 4.156938 2.704481 3.756389 16 H 4.031194 4.157729 4.994323 3.379203 4.253882 11 12 13 14 15 11 H 0.000000 12 C 2.126166 0.000000 13 H 3.055125 1.075770 0.000000 14 C 2.704646 1.388667 2.120492 0.000000 15 H 2.554300 2.126042 3.055227 1.073859 0.000000 16 H 3.756519 2.131560 2.439119 1.075815 1.801370 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972585 -1.206139 0.256958 2 1 0 1.292412 -2.127249 -0.197628 3 1 0 0.813903 -1.277021 1.316662 4 6 0 1.409216 -0.000323 -0.275738 5 1 0 1.803884 -0.000338 -1.276496 6 6 0 0.973809 1.206052 0.256922 7 1 0 0.815538 1.277278 1.316689 8 1 0 1.294270 2.126633 -0.198233 9 6 0 -0.973504 1.206285 -0.256922 10 1 0 -1.293728 2.126948 0.198236 11 1 0 -0.815212 1.277480 -1.316691 12 6 0 -1.409216 0.000018 0.275738 13 1 0 -1.803884 0.000103 1.276496 14 6 0 -0.972890 -1.205906 -0.256957 15 1 0 -0.814229 -1.276819 -1.316661 16 1 0 -1.292954 -2.126935 0.197625 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5925796 4.0584355 2.4803117 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0628144576 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_fcm2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000008 0.004314 0.000219 Ang= 0.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619284463 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000613230 -0.000504576 -0.000017832 2 1 0.000555393 -0.000110091 0.000006817 3 1 0.000348292 -0.000487775 -0.000221234 4 6 0.001716875 0.000424760 -0.000098889 5 1 -0.000012467 0.000140559 -0.000036027 6 6 -0.000317702 -0.000464466 -0.000030514 7 1 0.000344959 -0.000390726 0.000150875 8 1 0.000457656 -0.000113964 -0.000180679 9 6 0.000260204 0.000443264 -0.000228798 10 1 -0.000495767 0.000100973 0.000011334 11 1 -0.000264535 0.000419102 0.000219134 12 6 -0.001585285 -0.000376834 0.000696600 13 1 0.000001072 -0.000144713 -0.000015796 14 6 0.000533265 0.000475689 -0.000347192 15 1 -0.000424173 0.000461064 -0.000128226 16 1 -0.000504559 0.000127734 0.000220426 ------------------------------------------------------------------- Cartesian Forces: Max 0.001716875 RMS 0.000473758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001464325 RMS 0.000328089 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.04947 0.00832 0.01439 0.01972 0.02401 Eigenvalues --- 0.02483 0.03553 0.04527 0.06023 0.06160 Eigenvalues --- 0.06218 0.06404 0.07044 0.07096 0.07285 Eigenvalues --- 0.07744 0.08007 0.08016 0.08449 0.08552 Eigenvalues --- 0.09243 0.09591 0.11507 0.14509 0.14758 Eigenvalues --- 0.15118 0.16980 0.22075 0.36483 0.36484 Eigenvalues --- 0.36697 0.36698 0.36700 0.36702 0.36859 Eigenvalues --- 0.36860 0.36864 0.36868 0.44353 0.47933 Eigenvalues --- 0.48861 0.48995 Eigenvectors required to have negative eigenvalues: R9 R4 A6 A25 A18 1 -0.62029 0.61566 -0.11238 -0.11235 0.10938 A12 R3 R14 R12 R6 1 0.10935 -0.09063 -0.09063 0.08970 0.08970 RFO step: Lambda0=2.489689526D-07 Lambda=-8.28080718D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00494223 RMS(Int)= 0.00000463 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03300 0.00006 0.00000 0.00008 0.00008 2.03308 R2 2.02930 0.00032 0.00000 0.00079 0.00079 2.03009 R3 2.62421 0.00066 0.00000 0.00069 0.00069 2.62489 R4 3.80252 0.00146 0.00000 0.01768 0.01768 3.82020 R5 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R6 2.62437 0.00036 0.00000 0.00054 0.00054 2.62491 R7 2.02935 0.00028 0.00000 0.00071 0.00071 2.03006 R8 2.03295 0.00007 0.00000 0.00011 0.00011 2.03307 R9 3.80585 0.00146 0.00000 0.01402 0.01402 3.81986 R10 2.03296 0.00007 0.00000 0.00011 0.00011 2.03307 R11 2.02935 0.00028 0.00000 0.00071 0.00071 2.03006 R12 2.62437 0.00035 0.00000 0.00054 0.00054 2.62491 R13 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R14 2.62420 0.00066 0.00000 0.00069 0.00069 2.62489 R15 2.02930 0.00032 0.00000 0.00079 0.00079 2.03009 R16 2.03300 0.00006 0.00000 0.00008 0.00008 2.03308 A1 1.98711 -0.00004 0.00000 -0.00071 -0.00072 1.98640 A2 2.08047 -0.00037 0.00000 -0.00346 -0.00346 2.07701 A3 1.75139 0.00031 0.00000 0.00317 0.00317 1.75456 A4 2.07410 0.00006 0.00000 0.00075 0.00075 2.07484 A5 1.68019 0.00027 0.00000 0.00304 0.00303 1.68322 A6 1.77820 0.00008 0.00000 0.00020 0.00020 1.77840 A7 2.06257 0.00013 0.00000 0.00030 0.00030 2.06288 A8 2.10433 -0.00037 0.00000 -0.00160 -0.00160 2.10273 A9 2.06217 0.00019 0.00000 0.00064 0.00064 2.06281 A10 2.07411 0.00009 0.00000 0.00086 0.00085 2.07496 A11 2.08022 -0.00037 0.00000 -0.00327 -0.00328 2.07694 A12 1.77766 0.00013 0.00000 0.00084 0.00084 1.77850 A13 1.98742 -0.00004 0.00000 -0.00090 -0.00090 1.98651 A14 1.68029 0.00018 0.00000 0.00274 0.00273 1.68302 A15 1.75176 0.00027 0.00000 0.00259 0.00259 1.75435 A16 1.75175 0.00027 0.00000 0.00260 0.00261 1.75435 A17 1.68029 0.00018 0.00000 0.00274 0.00274 1.68302 A18 1.77767 0.00013 0.00000 0.00083 0.00083 1.77850 A19 1.98741 -0.00004 0.00000 -0.00089 -0.00090 1.98651 A20 2.08022 -0.00037 0.00000 -0.00327 -0.00328 2.07694 A21 2.07412 0.00009 0.00000 0.00085 0.00084 2.07496 A22 2.06217 0.00019 0.00000 0.00063 0.00063 2.06281 A23 2.10433 -0.00037 0.00000 -0.00160 -0.00160 2.10273 A24 2.06257 0.00013 0.00000 0.00031 0.00031 2.06288 A25 1.77819 0.00008 0.00000 0.00021 0.00021 1.77840 A26 1.68019 0.00027 0.00000 0.00303 0.00303 1.68322 A27 1.75140 0.00030 0.00000 0.00315 0.00316 1.75456 A28 2.07409 0.00006 0.00000 0.00076 0.00075 2.07484 A29 2.08047 -0.00037 0.00000 -0.00346 -0.00346 2.07701 A30 1.98712 -0.00004 0.00000 -0.00071 -0.00072 1.98639 D1 0.31102 0.00035 0.00000 0.00394 0.00393 0.31495 D2 3.09888 0.00025 0.00000 0.00199 0.00198 3.10087 D3 2.87286 -0.00032 0.00000 -0.00263 -0.00263 2.87023 D4 -0.62246 -0.00042 0.00000 -0.00458 -0.00458 -0.62704 D5 -1.59384 0.00008 0.00000 0.00138 0.00138 -1.59246 D6 1.19402 -0.00002 0.00000 -0.00057 -0.00056 1.19346 D7 -3.10579 -0.00005 0.00000 0.00146 0.00146 -3.10433 D8 -0.98937 0.00012 0.00000 0.00326 0.00326 -0.98611 D9 1.02992 0.00021 0.00000 0.00396 0.00396 1.03388 D10 1.15811 -0.00015 0.00000 0.00075 0.00075 1.15886 D11 -3.00866 0.00002 0.00000 0.00256 0.00255 -3.00611 D12 -0.98937 0.00012 0.00000 0.00325 0.00325 -0.98611 D13 -0.95832 -0.00031 0.00000 -0.00104 -0.00104 -0.95936 D14 1.15810 -0.00015 0.00000 0.00076 0.00076 1.15886 D15 -3.10580 -0.00005 0.00000 0.00146 0.00146 -3.10433 D16 0.62284 0.00038 0.00000 0.00410 0.00409 0.62694 D17 -3.09828 -0.00021 0.00000 -0.00235 -0.00235 -3.10063 D18 -1.19343 0.00006 0.00000 0.00000 0.00000 -1.19343 D19 -2.87240 0.00027 0.00000 0.00208 0.00208 -2.87032 D20 -0.31033 -0.00032 0.00000 -0.00437 -0.00437 -0.31470 D21 1.59452 -0.00005 0.00000 -0.00202 -0.00202 1.59250 D22 3.10471 0.00008 0.00000 -0.00064 -0.00064 3.10407 D23 -1.15878 0.00014 0.00000 -0.00031 -0.00031 -1.15909 D24 0.95757 0.00033 0.00000 0.00165 0.00165 0.95922 D25 0.98838 -0.00011 0.00000 -0.00261 -0.00261 0.98577 D26 3.00807 -0.00004 0.00000 -0.00228 -0.00228 3.00579 D27 -1.15877 0.00014 0.00000 -0.00032 -0.00032 -1.15909 D28 -1.03133 -0.00017 0.00000 -0.00292 -0.00293 -1.03425 D29 0.98837 -0.00011 0.00000 -0.00260 -0.00260 0.98577 D30 3.10471 0.00008 0.00000 -0.00064 -0.00064 3.10407 D31 1.59451 -0.00005 0.00000 -0.00201 -0.00201 1.59250 D32 -1.19343 0.00006 0.00000 0.00001 0.00001 -1.19343 D33 -0.31032 -0.00032 0.00000 -0.00437 -0.00437 -0.31469 D34 -3.09827 -0.00021 0.00000 -0.00236 -0.00235 -3.10062 D35 -2.87240 0.00027 0.00000 0.00208 0.00208 -2.87032 D36 0.62284 0.00038 0.00000 0.00410 0.00410 0.62694 D37 1.19402 -0.00002 0.00000 -0.00056 -0.00056 1.19346 D38 -0.62246 -0.00042 0.00000 -0.00458 -0.00458 -0.62704 D39 3.09889 0.00025 0.00000 0.00198 0.00198 3.10087 D40 -1.59385 0.00008 0.00000 0.00139 0.00139 -1.59246 D41 2.87286 -0.00032 0.00000 -0.00263 -0.00263 2.87023 D42 0.31102 0.00035 0.00000 0.00393 0.00393 0.31495 Item Value Threshold Converged? Maximum Force 0.001464 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.015258 0.001800 NO RMS Displacement 0.004942 0.001200 NO Predicted change in Energy=-4.130404D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628655 -0.551889 -1.332641 2 1 0 0.828230 -0.248395 -2.345328 3 1 0 0.262319 -1.558015 -1.245581 4 6 0 1.407296 -0.030373 -0.307385 5 1 0 1.975063 0.862186 -0.503894 6 6 0 1.145497 -0.363602 1.015439 7 1 0 0.810060 -1.358369 1.243394 8 1 0 1.739090 0.083682 1.793285 9 6 0 -0.628613 0.551781 1.332619 10 1 0 -0.828063 0.247987 2.345234 11 1 0 -0.262128 1.557851 1.245705 12 6 0 -1.407306 0.030369 0.307336 13 1 0 -1.975071 -0.862188 0.503861 14 6 0 -1.145548 0.363707 -1.015457 15 1 0 -0.810187 1.358557 -1.243227 16 1 0 -1.739294 -0.083288 -1.793362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 H 1.074277 1.801334 0.000000 4 C 1.389032 2.129804 2.127175 0.000000 5 H 2.121142 2.437109 3.056299 1.075935 0.000000 6 C 2.411650 3.377675 2.705335 1.389044 2.121110 7 H 2.705415 3.756501 2.556340 2.127247 3.056323 8 H 3.377637 4.250654 3.756425 2.129768 2.436962 9 C 3.146811 4.036083 3.448495 2.678327 3.201290 10 H 4.035913 4.999108 4.164676 3.480043 4.043796 11 H 3.448531 4.164964 4.023702 2.778762 2.924051 12 C 2.678374 3.480224 2.778879 2.881589 3.576372 13 H 3.201314 4.043899 2.924147 3.576372 4.426352 14 C 2.021563 2.457443 2.393338 2.678372 3.201311 15 H 2.393337 2.545845 3.107518 2.778877 2.924144 16 H 2.457444 2.631369 2.545848 3.480223 4.043896 6 7 8 9 10 6 C 0.000000 7 H 1.074264 0.000000 8 H 1.075853 1.801385 0.000000 9 C 2.021384 2.392992 2.457101 0.000000 10 H 2.457099 2.545168 2.630955 1.075854 0.000000 11 H 2.392993 3.107078 2.545171 1.074263 1.801386 12 C 2.678326 2.778761 3.480043 1.389043 2.129767 13 H 3.201288 2.924048 4.043795 2.121108 2.436959 14 C 3.146809 3.448530 4.035912 2.411650 3.377637 15 H 3.448493 4.023701 4.164676 2.705336 3.756427 16 H 4.036082 4.164964 4.999107 3.377674 4.250655 11 12 13 14 15 11 H 0.000000 12 C 2.127245 0.000000 13 H 3.056320 1.075935 0.000000 14 C 2.705414 1.389033 2.121145 0.000000 15 H 2.556340 2.127177 3.056302 1.074277 0.000000 16 H 3.756499 2.129804 2.437111 1.075860 1.801333 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977661 -1.205813 0.256689 2 1 0 1.300572 -2.125346 -0.199012 3 1 0 0.823761 -1.278074 1.317427 4 6 0 1.413856 0.000002 -0.277309 5 1 0 1.806025 0.000013 -1.279227 6 6 0 0.977562 1.205837 0.256594 7 1 0 0.823533 1.278266 1.317288 8 1 0 1.300257 2.125309 -0.199366 9 6 0 -0.977593 1.205813 -0.256595 10 1 0 -1.300308 2.125278 0.199367 11 1 0 -0.823567 1.278244 -1.317289 12 6 0 -1.413856 -0.000032 0.277309 13 1 0 -1.806025 -0.000027 1.279227 14 6 0 -0.977630 -1.205837 -0.256689 15 1 0 -0.823727 -1.278096 -1.317426 16 1 0 -1.300520 -2.125377 0.199012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930335 4.0288955 2.4702859 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7344257915 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_fcm2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000632 -0.000068 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619320418 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128573 -0.000144627 -0.000198613 2 1 0.000036395 -0.000003943 -0.000106963 3 1 -0.000064954 0.000049346 0.000031588 4 6 -0.000252239 0.000327674 0.000030274 5 1 -0.000045658 -0.000037410 0.000009214 6 6 -0.000051758 -0.000089068 0.000253196 7 1 -0.000050353 0.000029991 -0.000013727 8 1 0.000091413 -0.000006902 0.000087600 9 6 0.000150540 0.000124938 0.000192339 10 1 -0.000046788 0.000023455 0.000115381 11 1 0.000041149 -0.000033275 -0.000028527 12 6 0.000252382 -0.000327649 -0.000029721 13 1 0.000043965 0.000036788 -0.000016905 14 6 0.000028547 0.000108280 -0.000252683 15 1 0.000073772 -0.000046189 0.000008964 16 1 -0.000077841 -0.000011408 -0.000081417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327674 RMS 0.000123704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259272 RMS 0.000087834 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04951 0.00823 0.01449 0.01952 0.02402 Eigenvalues --- 0.02402 0.03558 0.04526 0.06034 0.06156 Eigenvalues --- 0.06174 0.06228 0.07042 0.07113 0.07295 Eigenvalues --- 0.07734 0.07998 0.08006 0.08357 0.08555 Eigenvalues --- 0.09252 0.10471 0.11522 0.14744 0.15105 Eigenvalues --- 0.15448 0.16974 0.22075 0.36483 0.36494 Eigenvalues --- 0.36697 0.36698 0.36700 0.36708 0.36859 Eigenvalues --- 0.36861 0.36864 0.36890 0.44385 0.47940 Eigenvalues --- 0.48861 0.48894 Eigenvectors required to have negative eigenvalues: R9 R4 A6 A25 A18 1 -0.62136 0.61453 -0.11348 -0.11345 0.10812 A12 R12 R6 R14 R3 1 0.10810 0.09089 0.09089 -0.08941 -0.08941 RFO step: Lambda0=2.444777020D-10 Lambda=-4.07374594D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083569 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R2 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R3 2.62489 0.00025 0.00000 0.00051 0.00051 2.62540 R4 3.82020 -0.00025 0.00000 -0.00160 -0.00160 3.81860 R5 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R6 2.62491 0.00026 0.00000 0.00046 0.00046 2.62537 R7 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03003 R8 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R9 3.81986 -0.00023 0.00000 -0.00121 -0.00121 3.81866 R10 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R11 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R12 2.62491 0.00026 0.00000 0.00046 0.00046 2.62537 R13 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R14 2.62489 0.00025 0.00000 0.00051 0.00051 2.62540 R15 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R16 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 A1 1.98640 0.00000 0.00000 0.00004 0.00004 1.98644 A2 2.07701 0.00006 0.00000 0.00004 0.00004 2.07705 A3 1.75456 0.00001 0.00000 0.00047 0.00047 1.75502 A4 2.07484 -0.00002 0.00000 0.00018 0.00018 2.07502 A5 1.68322 0.00001 0.00000 -0.00006 -0.00006 1.68316 A6 1.77840 -0.00007 0.00000 -0.00084 -0.00084 1.77756 A7 2.06288 -0.00005 0.00000 -0.00026 -0.00026 2.06261 A8 2.10273 0.00013 0.00000 0.00090 0.00090 2.10363 A9 2.06281 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A10 2.07496 -0.00003 0.00000 0.00006 0.00006 2.07503 A11 2.07694 0.00006 0.00000 0.00014 0.00014 2.07709 A12 1.77850 -0.00008 0.00000 -0.00098 -0.00098 1.77752 A13 1.98651 -0.00001 0.00000 -0.00004 -0.00004 1.98647 A14 1.68302 0.00003 0.00000 0.00012 0.00012 1.68314 A15 1.75435 0.00003 0.00000 0.00062 0.00062 1.75497 A16 1.75435 0.00003 0.00000 0.00062 0.00062 1.75497 A17 1.68302 0.00003 0.00000 0.00012 0.00012 1.68314 A18 1.77850 -0.00008 0.00000 -0.00098 -0.00098 1.77752 A19 1.98651 -0.00001 0.00000 -0.00004 -0.00004 1.98647 A20 2.07694 0.00006 0.00000 0.00014 0.00014 2.07709 A21 2.07496 -0.00003 0.00000 0.00006 0.00006 2.07503 A22 2.06281 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A23 2.10273 0.00013 0.00000 0.00090 0.00090 2.10363 A24 2.06288 -0.00005 0.00000 -0.00027 -0.00027 2.06261 A25 1.77840 -0.00007 0.00000 -0.00084 -0.00084 1.77756 A26 1.68322 0.00001 0.00000 -0.00006 -0.00006 1.68316 A27 1.75456 0.00001 0.00000 0.00046 0.00046 1.75502 A28 2.07484 -0.00002 0.00000 0.00018 0.00018 2.07502 A29 2.07701 0.00006 0.00000 0.00005 0.00005 2.07705 A30 1.98639 0.00000 0.00000 0.00004 0.00004 1.98644 D1 0.31495 -0.00002 0.00000 0.00010 0.00010 0.31505 D2 3.10087 0.00008 0.00000 0.00135 0.00136 3.10222 D3 2.87023 0.00004 0.00000 0.00060 0.00060 2.87083 D4 -0.62704 0.00014 0.00000 0.00186 0.00186 -0.62518 D5 -1.59246 -0.00001 0.00000 0.00007 0.00007 -1.59239 D6 1.19346 0.00009 0.00000 0.00132 0.00132 1.19478 D7 -3.10433 0.00004 0.00000 0.00048 0.00048 -3.10385 D8 -0.98611 0.00000 0.00000 0.00043 0.00043 -0.98568 D9 1.03388 0.00000 0.00000 0.00056 0.00056 1.03444 D10 1.15886 0.00004 0.00000 0.00036 0.00036 1.15922 D11 -3.00611 0.00000 0.00000 0.00031 0.00031 -3.00580 D12 -0.98611 0.00000 0.00000 0.00044 0.00044 -0.98568 D13 -0.95936 0.00008 0.00000 0.00041 0.00041 -0.95895 D14 1.15886 0.00004 0.00000 0.00036 0.00036 1.15922 D15 -3.10433 0.00004 0.00000 0.00048 0.00048 -3.10385 D16 0.62694 -0.00012 0.00000 -0.00186 -0.00186 0.62507 D17 -3.10063 -0.00009 0.00000 -0.00158 -0.00158 -3.10220 D18 -1.19343 -0.00009 0.00000 -0.00142 -0.00142 -1.19484 D19 -2.87032 -0.00002 0.00000 -0.00062 -0.00062 -2.87093 D20 -0.31470 0.00001 0.00000 -0.00033 -0.00033 -0.31503 D21 1.59250 0.00001 0.00000 -0.00017 -0.00017 1.59233 D22 3.10407 -0.00004 0.00000 -0.00007 -0.00007 3.10400 D23 -1.15909 -0.00004 0.00000 0.00004 0.00004 -1.15905 D24 0.95922 -0.00008 0.00000 -0.00011 -0.00011 0.95911 D25 0.98577 0.00001 0.00000 0.00008 0.00008 0.98585 D26 3.00579 0.00001 0.00000 0.00020 0.00020 3.00598 D27 -1.15909 -0.00004 0.00000 0.00005 0.00005 -1.15905 D28 -1.03425 0.00001 0.00000 -0.00004 -0.00004 -1.03429 D29 0.98577 0.00001 0.00000 0.00008 0.00008 0.98585 D30 3.10407 -0.00004 0.00000 -0.00007 -0.00007 3.10400 D31 1.59250 0.00001 0.00000 -0.00017 -0.00017 1.59233 D32 -1.19343 -0.00009 0.00000 -0.00142 -0.00142 -1.19484 D33 -0.31469 0.00001 0.00000 -0.00033 -0.00033 -0.31503 D34 -3.10062 -0.00009 0.00000 -0.00158 -0.00158 -3.10220 D35 -2.87032 -0.00002 0.00000 -0.00062 -0.00062 -2.87093 D36 0.62694 -0.00012 0.00000 -0.00186 -0.00186 0.62507 D37 1.19346 0.00009 0.00000 0.00132 0.00132 1.19478 D38 -0.62704 0.00014 0.00000 0.00186 0.00186 -0.62518 D39 3.10087 0.00008 0.00000 0.00135 0.00135 3.10222 D40 -1.59246 -0.00001 0.00000 0.00007 0.00007 -1.59239 D41 2.87023 0.00004 0.00000 0.00060 0.00060 2.87083 D42 0.31495 -0.00002 0.00000 0.00010 0.00010 0.31505 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.003142 0.001800 NO RMS Displacement 0.000836 0.001200 YES Predicted change in Energy=-2.037740D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628092 -0.551898 -1.333060 2 1 0 0.828331 -0.248452 -2.345781 3 1 0 0.261498 -1.557912 -1.246120 4 6 0 1.405976 -0.029953 -0.307082 5 1 0 1.973437 0.862734 -0.503492 6 6 0 1.145193 -0.363705 1.016067 7 1 0 0.809533 -1.358391 1.243955 8 1 0 1.739517 0.083167 1.793796 9 6 0 -0.628076 0.551968 1.333039 10 1 0 -0.828255 0.248589 2.345791 11 1 0 -0.261414 1.557941 1.245985 12 6 0 -1.405968 0.029956 0.307120 13 1 0 -1.973408 -0.862724 0.503623 14 6 0 -1.145213 0.363633 -1.016069 15 1 0 -0.809664 1.358345 -1.244037 16 1 0 -1.739578 -0.083297 -1.793735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 H 1.074251 1.801455 0.000000 4 C 1.389303 2.130191 2.127507 0.000000 5 H 2.121160 2.437219 3.056430 1.075861 0.000000 6 C 2.412718 3.378714 2.706388 1.389288 2.121131 7 H 2.706355 3.757463 2.557464 2.127489 3.056410 8 H 3.378728 4.251627 3.757495 2.130195 2.437206 9 C 3.147151 4.036770 3.448912 2.676938 3.199576 10 H 4.036789 5.000218 4.165673 3.479527 4.042902 11 H 3.448784 4.165500 4.023998 2.777339 2.922077 12 C 2.676965 3.479582 2.777466 2.878865 3.573652 13 H 3.199659 4.043040 2.922275 3.573652 4.423694 14 C 2.020715 2.457166 2.392508 2.676965 3.199659 15 H 2.392508 2.545323 3.106759 2.777466 2.922274 16 H 2.457166 2.631765 2.545324 3.479582 4.043041 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076001 1.801467 0.000000 9 C 2.020745 2.392515 2.457147 0.000000 10 H 2.457146 2.545344 2.631637 1.076001 0.000000 11 H 2.392515 3.106755 2.545345 1.074245 1.801468 12 C 2.676938 2.777339 3.479527 1.389288 2.130196 13 H 3.199576 2.922077 4.042903 2.121132 2.437207 14 C 3.147150 3.448784 4.036789 2.412718 3.378728 15 H 3.448912 4.023998 4.165673 2.706388 3.757495 16 H 4.036770 4.165500 5.000218 3.378714 4.251627 11 12 13 14 15 11 H 0.000000 12 C 2.127489 0.000000 13 H 3.056410 1.075861 0.000000 14 C 2.706355 1.389303 2.121160 0.000000 15 H 2.557464 2.127507 3.056429 1.074251 0.000000 16 H 3.757463 2.130191 2.437218 1.076002 1.801455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977216 -1.206367 0.256653 2 1 0 1.300722 -2.125797 -0.199167 3 1 0 0.823178 -1.278790 1.317333 4 6 0 1.412415 0.000017 -0.277577 5 1 0 1.804138 0.000065 -1.279590 6 6 0 0.977213 1.206351 0.256726 7 1 0 0.823078 1.278675 1.317393 8 1 0 1.300681 2.125829 -0.199020 9 6 0 -0.977212 1.206352 -0.256726 10 1 0 -1.300679 2.125831 0.199021 11 1 0 -0.823077 1.278675 -1.317393 12 6 0 -1.412415 0.000018 0.277577 13 1 0 -1.804138 0.000066 1.279590 14 6 0 -0.977217 -1.206366 -0.256653 15 1 0 -0.823179 -1.278789 -1.317333 16 1 0 -1.300724 -2.125796 0.199167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895945 4.0334808 2.4711699 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7452585132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_fcm2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000056 0.000006 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322327 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025723 0.000021087 0.000052515 2 1 0.000019607 -0.000006829 0.000011379 3 1 0.000000300 0.000010642 0.000025783 4 6 0.000025575 0.000012640 -0.000002752 5 1 -0.000004938 0.000001280 -0.000001168 6 6 -0.000036523 0.000013301 -0.000045846 7 1 -0.000010447 0.000003665 -0.000021548 8 1 0.000015123 -0.000010488 -0.000018273 9 6 0.000014492 -0.000021433 -0.000054362 10 1 -0.000021761 0.000008135 -0.000011630 11 1 0.000000617 -0.000007242 -0.000023094 12 6 -0.000023925 -0.000012039 0.000010224 13 1 0.000004050 -0.000001604 -0.000002870 14 6 0.000045941 -0.000013625 0.000039436 15 1 0.000010848 -0.000006582 0.000024858 16 1 -0.000013237 0.000009091 0.000017348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054362 RMS 0.000021335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071883 RMS 0.000020458 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04951 0.00772 0.01168 0.02126 0.02401 Eigenvalues --- 0.02502 0.03557 0.04529 0.05164 0.06037 Eigenvalues --- 0.06166 0.06230 0.07046 0.07106 0.07316 Eigenvalues --- 0.07737 0.07992 0.08000 0.08347 0.08549 Eigenvalues --- 0.09248 0.10267 0.11517 0.14752 0.15111 Eigenvalues --- 0.16402 0.16975 0.22075 0.36483 0.36492 Eigenvalues --- 0.36697 0.36698 0.36700 0.36757 0.36859 Eigenvalues --- 0.36861 0.36864 0.36884 0.44375 0.47938 Eigenvalues --- 0.48861 0.49769 Eigenvectors required to have negative eigenvalues: R9 R4 A6 A25 A18 1 -0.62269 0.61358 -0.11183 -0.11180 0.11008 A12 R12 R6 R14 R3 1 0.11006 0.09099 0.09099 -0.08942 -0.08941 RFO step: Lambda0=1.627138695D-09 Lambda=-3.38377551D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040790 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R2 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R3 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R4 3.81860 -0.00002 0.00000 -0.00028 -0.00028 3.81832 R5 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R6 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R7 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R8 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R9 3.81866 -0.00001 0.00000 -0.00049 -0.00049 3.81817 R10 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R11 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R12 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R13 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R14 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R15 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R16 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 A1 1.98644 0.00001 0.00000 0.00015 0.00015 1.98659 A2 2.07705 -0.00003 0.00000 -0.00011 -0.00011 2.07694 A3 1.75502 0.00001 0.00000 0.00028 0.00028 1.75530 A4 2.07502 0.00001 0.00000 -0.00012 -0.00012 2.07490 A5 1.68316 -0.00001 0.00000 -0.00011 -0.00011 1.68305 A6 1.77756 0.00001 0.00000 0.00000 0.00000 1.77756 A7 2.06261 0.00001 0.00000 0.00025 0.00025 2.06287 A8 2.10363 -0.00004 0.00000 -0.00051 -0.00051 2.10312 A9 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A10 2.07503 0.00001 0.00000 -0.00018 -0.00018 2.07485 A11 2.07709 -0.00003 0.00000 -0.00007 -0.00007 2.07701 A12 1.77752 0.00001 0.00000 -0.00003 -0.00003 1.77749 A13 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A14 1.68314 -0.00001 0.00000 -0.00003 -0.00003 1.68310 A15 1.75497 0.00002 0.00000 0.00031 0.00031 1.75528 A16 1.75497 0.00002 0.00000 0.00031 0.00031 1.75528 A17 1.68314 -0.00001 0.00000 -0.00003 -0.00003 1.68310 A18 1.77752 0.00001 0.00000 -0.00003 -0.00003 1.77749 A19 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A20 2.07709 -0.00003 0.00000 -0.00007 -0.00007 2.07701 A21 2.07503 0.00001 0.00000 -0.00018 -0.00018 2.07485 A22 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A23 2.10363 -0.00004 0.00000 -0.00051 -0.00051 2.10312 A24 2.06261 0.00001 0.00000 0.00025 0.00025 2.06287 A25 1.77756 0.00001 0.00000 0.00000 0.00000 1.77756 A26 1.68316 -0.00001 0.00000 -0.00011 -0.00011 1.68305 A27 1.75502 0.00001 0.00000 0.00028 0.00028 1.75530 A28 2.07502 0.00001 0.00000 -0.00012 -0.00012 2.07490 A29 2.07705 -0.00003 0.00000 -0.00011 -0.00011 2.07694 A30 1.98644 0.00001 0.00000 0.00015 0.00015 1.98659 D1 0.31505 0.00001 0.00000 0.00036 0.00036 0.31541 D2 3.10222 0.00001 0.00000 0.00048 0.00048 3.10271 D3 2.87083 0.00000 0.00000 0.00024 0.00024 2.87107 D4 -0.62518 0.00000 0.00000 0.00037 0.00037 -0.62481 D5 -1.59239 -0.00001 0.00000 0.00006 0.00006 -1.59233 D6 1.19478 -0.00001 0.00000 0.00019 0.00019 1.19497 D7 -3.10385 -0.00001 0.00000 -0.00041 -0.00041 -3.10426 D8 -0.98568 -0.00001 0.00000 -0.00058 -0.00058 -0.98626 D9 1.03444 0.00001 0.00000 -0.00039 -0.00039 1.03405 D10 1.15922 -0.00002 0.00000 -0.00060 -0.00060 1.15862 D11 -3.00580 -0.00002 0.00000 -0.00077 -0.00077 -3.00656 D12 -0.98568 -0.00001 0.00000 -0.00058 -0.00058 -0.98626 D13 -0.95895 -0.00003 0.00000 -0.00043 -0.00043 -0.95939 D14 1.15922 -0.00002 0.00000 -0.00060 -0.00060 1.15862 D15 -3.10385 -0.00001 0.00000 -0.00041 -0.00041 -3.10426 D16 0.62507 0.00000 0.00000 -0.00045 -0.00045 0.62462 D17 -3.10220 -0.00001 0.00000 -0.00067 -0.00067 -3.10287 D18 -1.19484 0.00001 0.00000 -0.00033 -0.00033 -1.19518 D19 -2.87093 0.00000 0.00000 -0.00033 -0.00033 -2.87127 D20 -0.31503 -0.00001 0.00000 -0.00054 -0.00054 -0.31557 D21 1.59233 0.00001 0.00000 -0.00021 -0.00021 1.59212 D22 3.10400 0.00001 0.00000 0.00074 0.00074 3.10474 D23 -1.15905 0.00002 0.00000 0.00091 0.00091 -1.15813 D24 0.95911 0.00003 0.00000 0.00071 0.00071 0.95982 D25 0.98585 0.00001 0.00000 0.00094 0.00094 0.98679 D26 3.00598 0.00002 0.00000 0.00112 0.00112 3.00710 D27 -1.15905 0.00002 0.00000 0.00091 0.00091 -1.15813 D28 -1.03429 -0.00001 0.00000 0.00076 0.00076 -1.03353 D29 0.98585 0.00001 0.00000 0.00094 0.00094 0.98679 D30 3.10400 0.00001 0.00000 0.00074 0.00074 3.10474 D31 1.59233 0.00001 0.00000 -0.00021 -0.00021 1.59212 D32 -1.19484 0.00001 0.00000 -0.00033 -0.00033 -1.19518 D33 -0.31503 -0.00001 0.00000 -0.00054 -0.00054 -0.31557 D34 -3.10220 -0.00001 0.00000 -0.00067 -0.00067 -3.10287 D35 -2.87093 0.00000 0.00000 -0.00033 -0.00033 -2.87127 D36 0.62507 0.00000 0.00000 -0.00045 -0.00045 0.62462 D37 1.19478 -0.00001 0.00000 0.00019 0.00019 1.19497 D38 -0.62518 0.00000 0.00000 0.00037 0.00037 -0.62481 D39 3.10222 0.00001 0.00000 0.00048 0.00048 3.10271 D40 -1.59239 -0.00001 0.00000 0.00006 0.00006 -1.59233 D41 2.87083 0.00000 0.00000 0.00024 0.00024 2.87107 D42 0.31505 0.00001 0.00000 0.00036 0.00036 0.31541 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001664 0.001800 YES RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-1.683803D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.0207 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,9) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8144 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0064 -DE/DX = 0.0 ! ! A3 A(2,1,14) 100.5553 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8901 -DE/DX = 0.0 ! ! A5 A(3,1,14) 96.4378 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8468 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1791 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.529 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1777 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.8902 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.0082 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.8444 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8162 -DE/DX = 0.0 ! ! A14 A(7,6,9) 96.4367 -DE/DX = 0.0 ! ! A15 A(8,6,9) 100.5523 -DE/DX = 0.0 ! ! A16 A(6,9,10) 100.5522 -DE/DX = 0.0 ! ! A17 A(6,9,11) 96.4367 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.8444 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8162 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0082 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8902 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1777 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.529 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1791 -DE/DX = 0.0 ! ! A25 A(1,14,12) 101.8468 -DE/DX = 0.0 ! ! A26 A(1,14,15) 96.4378 -DE/DX = 0.0 ! ! A27 A(1,14,16) 100.5553 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.8901 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.0064 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8144 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 18.0511 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.7442 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 164.4865 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -35.8203 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -91.2372 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 68.456 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -177.8374 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -56.4751 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 59.2693 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 66.4182 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -172.2196 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -56.4751 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -54.9441 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 66.4182 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -177.8374 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 35.8141 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -177.7432 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) -68.4594 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -164.4925 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -18.0497 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) 91.234 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) 177.8462 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) -66.4084 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 54.953 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 56.4848 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 172.2302 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) -66.4084 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -59.2605 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 56.4848 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 177.8462 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 91.234 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -68.4594 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -18.0497 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -177.7431 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -164.4924 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 35.8141 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) 68.456 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -35.8203 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 177.7443 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -91.2372 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 164.4865 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 18.0511 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628092 -0.551898 -1.333060 2 1 0 0.828331 -0.248452 -2.345781 3 1 0 0.261498 -1.557912 -1.246120 4 6 0 1.405976 -0.029953 -0.307082 5 1 0 1.973437 0.862734 -0.503492 6 6 0 1.145193 -0.363705 1.016067 7 1 0 0.809533 -1.358391 1.243955 8 1 0 1.739517 0.083167 1.793796 9 6 0 -0.628076 0.551968 1.333039 10 1 0 -0.828255 0.248589 2.345791 11 1 0 -0.261414 1.557941 1.245985 12 6 0 -1.405968 0.029956 0.307120 13 1 0 -1.973408 -0.862724 0.503623 14 6 0 -1.145213 0.363633 -1.016069 15 1 0 -0.809664 1.358345 -1.244037 16 1 0 -1.739578 -0.083297 -1.793735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 H 1.074251 1.801455 0.000000 4 C 1.389303 2.130191 2.127507 0.000000 5 H 2.121160 2.437219 3.056430 1.075861 0.000000 6 C 2.412718 3.378714 2.706388 1.389288 2.121131 7 H 2.706355 3.757463 2.557464 2.127489 3.056410 8 H 3.378728 4.251627 3.757495 2.130195 2.437206 9 C 3.147151 4.036770 3.448912 2.676938 3.199576 10 H 4.036789 5.000218 4.165673 3.479527 4.042902 11 H 3.448784 4.165500 4.023998 2.777339 2.922077 12 C 2.676965 3.479582 2.777466 2.878865 3.573652 13 H 3.199659 4.043040 2.922275 3.573652 4.423694 14 C 2.020715 2.457166 2.392508 2.676965 3.199659 15 H 2.392508 2.545323 3.106759 2.777466 2.922274 16 H 2.457166 2.631765 2.545324 3.479582 4.043041 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076001 1.801467 0.000000 9 C 2.020745 2.392515 2.457147 0.000000 10 H 2.457146 2.545344 2.631637 1.076001 0.000000 11 H 2.392515 3.106755 2.545345 1.074245 1.801468 12 C 2.676938 2.777339 3.479527 1.389288 2.130196 13 H 3.199576 2.922077 4.042903 2.121132 2.437207 14 C 3.147150 3.448784 4.036789 2.412718 3.378728 15 H 3.448912 4.023998 4.165673 2.706388 3.757495 16 H 4.036770 4.165500 5.000218 3.378714 4.251627 11 12 13 14 15 11 H 0.000000 12 C 2.127489 0.000000 13 H 3.056410 1.075861 0.000000 14 C 2.706355 1.389303 2.121160 0.000000 15 H 2.557464 2.127507 3.056429 1.074251 0.000000 16 H 3.757463 2.130191 2.437218 1.076002 1.801455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977216 -1.206367 0.256653 2 1 0 1.300722 -2.125797 -0.199167 3 1 0 0.823178 -1.278790 1.317333 4 6 0 1.412415 0.000017 -0.277577 5 1 0 1.804138 0.000065 -1.279590 6 6 0 0.977213 1.206351 0.256726 7 1 0 0.823078 1.278675 1.317393 8 1 0 1.300681 2.125829 -0.199020 9 6 0 -0.977212 1.206352 -0.256726 10 1 0 -1.300679 2.125831 0.199021 11 1 0 -0.823077 1.278675 -1.317393 12 6 0 -1.412415 0.000018 0.277577 13 1 0 -1.804138 0.000066 1.279590 14 6 0 -0.977217 -1.206366 -0.256653 15 1 0 -0.823179 -1.278789 -1.317333 16 1 0 -1.300724 -2.125796 0.199167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895945 4.0334808 2.4711699 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20666 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372921 0.387630 0.397061 0.438471 -0.042395 -0.112722 2 H 0.387630 0.471788 -0.024086 -0.044486 -0.002380 0.003382 3 H 0.397061 -0.024086 0.474376 -0.049697 0.002274 0.000558 4 C 0.438471 -0.044486 -0.049697 5.303583 0.407693 0.438494 5 H -0.042395 -0.002380 0.002274 0.407693 0.468774 -0.042400 6 C -0.112722 0.003382 0.000558 0.438494 -0.042400 5.372944 7 H 0.000558 -0.000042 0.001850 -0.049699 0.002274 0.397064 8 H 0.003382 -0.000062 -0.000042 -0.044485 -0.002379 0.387631 9 C -0.018448 0.000187 0.000460 -0.055774 0.000218 0.093316 10 H 0.000187 0.000000 -0.000011 0.001084 -0.000016 -0.010548 11 H 0.000460 -0.000011 -0.000005 -0.006377 0.000397 -0.020978 12 C -0.055772 0.001084 -0.006375 -0.052702 0.000010 -0.055774 13 H 0.000219 -0.000016 0.000397 0.000010 0.000004 0.000218 14 C 0.093361 -0.010549 -0.020979 -0.055772 0.000219 -0.018448 15 H -0.020979 -0.000563 0.000957 -0.006375 0.000397 0.000460 16 H -0.010549 -0.000291 -0.000563 0.001084 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000558 0.003382 -0.018448 0.000187 0.000460 -0.055772 2 H -0.000042 -0.000062 0.000187 0.000000 -0.000011 0.001084 3 H 0.001850 -0.000042 0.000460 -0.000011 -0.000005 -0.006375 4 C -0.049699 -0.044485 -0.055774 0.001084 -0.006377 -0.052702 5 H 0.002274 -0.002379 0.000218 -0.000016 0.000397 0.000010 6 C 0.397064 0.387631 0.093316 -0.010548 -0.020978 -0.055774 7 H 0.474370 -0.024084 -0.020978 -0.000563 0.000957 -0.006377 8 H -0.024084 0.471778 -0.010548 -0.000291 -0.000563 0.001084 9 C -0.020978 -0.010548 5.372944 0.387631 0.397064 0.438494 10 H -0.000563 -0.000291 0.387631 0.471778 -0.024084 -0.044485 11 H 0.000957 -0.000563 0.397064 -0.024084 0.474370 -0.049699 12 C -0.006377 0.001084 0.438494 -0.044485 -0.049699 5.303583 13 H 0.000397 -0.000016 -0.042400 -0.002379 0.002274 0.407693 14 C 0.000460 0.000187 -0.112722 0.003382 0.000558 0.438471 15 H -0.000005 -0.000011 0.000558 -0.000042 0.001850 -0.049697 16 H -0.000011 0.000000 0.003382 -0.000062 -0.000042 -0.044486 13 14 15 16 1 C 0.000219 0.093361 -0.020979 -0.010549 2 H -0.000016 -0.010549 -0.000563 -0.000291 3 H 0.000397 -0.020979 0.000957 -0.000563 4 C 0.000010 -0.055772 -0.006375 0.001084 5 H 0.000004 0.000219 0.000397 -0.000016 6 C 0.000218 -0.018448 0.000460 0.000187 7 H 0.000397 0.000460 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042400 -0.112722 0.000558 0.003382 10 H -0.002379 0.003382 -0.000042 -0.000062 11 H 0.002274 0.000558 0.001850 -0.000042 12 C 0.407693 0.438471 -0.049697 -0.044486 13 H 0.468774 -0.042396 0.002274 -0.002380 14 C -0.042396 5.372921 0.397061 0.387630 15 H 0.002274 0.397061 0.474376 -0.024086 16 H -0.002380 0.387630 -0.024086 0.471788 Mulliken charges: 1 1 C -0.433384 2 H 0.218415 3 H 0.223825 4 C -0.225049 5 H 0.207327 6 C -0.433384 7 H 0.223828 8 H 0.218421 9 C -0.433384 10 H 0.218421 11 H 0.223828 12 C -0.225049 13 H 0.207327 14 C -0.433384 15 H 0.223825 16 H 0.218415 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 4 C -0.017721 6 C 0.008865 9 C 0.008865 12 C -0.017722 14 C 0.008857 Electronic spatial extent (au): = 569.9652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3774 YY= -35.6387 ZZ= -36.8762 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4133 YY= 3.3254 ZZ= 2.0879 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0011 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6967 YYYY= -308.3048 ZZZZ= -86.4890 XXXY= 0.0000 XXXZ= -13.2318 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6496 ZZZY= 0.0000 XXYY= -111.5105 XXZZ= -73.4665 YYZZ= -68.8258 XXYZ= 0.0000 YYXZ= -4.0258 ZZXY= 0.0000 N-N= 2.317452585132D+02 E-N=-1.001830514249D+03 KE= 2.312257319905D+02 1|1| IMPERIAL COLLEGE-CHWS-269|FTS|RHF|3-21G|C6H10|PN813|14-Oct-2015|0 ||# opt=(ts,modredundant) freq hf/3-21g geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.6280915759,-0.5518975993,-1. 333059868|H,0.8283312135,-0.2484524184,-2.3457814845|H,0.2614977698,-1 .5579121711,-1.246119894|C,1.4059763786,-0.0299525178,-0.3070818236|H, 1.9734366485,0.8627344143,-0.5034915324|C,1.1451929579,-0.3637048821,1 .0160666856|H,0.8095326006,-1.3583913572,1.2439551464|H,1.7395167471,0 .0831666195,1.7937959785|C,-0.6280764179,0.5519675347,1.3330385521|H,- 0.8282546768,0.2485886588,2.3457910443|H,-0.2614137753,1.557940867,1.2 459848778|C,-1.4059680201,0.0299555743,0.30711994|H,-1.9734078323,-0.8 62723895,0.5036226431|C,-1.1452132924,0.3636330798,-1.0160688038|H,-0. 8096642543,1.3583453059,-1.2440366744|H,-1.7395776227,-0.0832972133,-1 .7937347869||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=2 .525e-009|RMSF=2.133e-005|Dipole=0.0000107,0.0000039,0.0000482|Quadrup ole=-2.9676173,0.682405,2.2852123,2.4936,0.9976747,-0.4054763|PG=C01 [ X(C6H10)]||@ THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 14 12:15:25 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=4,29=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=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_fcm2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6280915759,-0.5518975993,-1.333059868 H,0,0.8283312135,-0.2484524184,-2.3457814845 H,0,0.2614977698,-1.5579121711,-1.246119894 C,0,1.4059763786,-0.0299525178,-0.3070818236 H,0,1.9734366485,0.8627344143,-0.5034915324 C,0,1.1451929579,-0.3637048821,1.0160666856 H,0,0.8095326006,-1.3583913572,1.2439551464 H,0,1.7395167471,0.0831666195,1.7937959785 C,0,-0.6280764179,0.5519675347,1.3330385521 H,0,-0.8282546768,0.2485886588,2.3457910443 H,0,-0.2614137753,1.557940867,1.2459848778 C,0,-1.4059680201,0.0299555743,0.30711994 H,0,-1.9734078323,-0.862723895,0.5036226431 C,0,-1.1452132924,0.3636330798,-1.0160688038 H,0,-0.8096642543,1.3583453059,-1.2440366744 H,0,-1.7395776227,-0.0832972133,-1.7937347869 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0207 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.0207 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8144 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0064 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 100.5553 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8901 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 96.4378 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 101.8468 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.1791 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.529 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1777 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.8902 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.0082 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 101.8444 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8162 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 96.4367 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 100.5523 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 100.5522 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 96.4367 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 101.8444 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8162 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.0082 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.8902 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.1777 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.529 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1791 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 101.8468 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 96.4378 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 100.5553 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.8901 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 119.0064 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8144 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 18.0511 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 177.7442 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 164.4865 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -35.8203 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -91.2372 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 68.456 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) -177.8374 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -56.4751 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 59.2693 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) 66.4182 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -172.2196 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -56.4751 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) -54.9441 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 66.4182 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -177.8374 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 35.8141 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -177.7432 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) -68.4594 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -164.4925 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -18.0497 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) 91.234 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) 177.8462 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) -66.4084 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) 54.953 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) 56.4848 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) 172.2302 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) -66.4084 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) -59.2605 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) 56.4848 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) 177.8462 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) 91.234 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) -68.4594 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -18.0497 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -177.7431 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -164.4924 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 35.8141 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) 68.456 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -35.8203 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 177.7443 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) -91.2372 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 164.4865 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) 18.0511 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 0.628092 -0.551898 -1.333060 2 1 0 0.828331 -0.248452 -2.345781 3 1 0 0.261498 -1.557912 -1.246120 4 6 0 1.405976 -0.029953 -0.307082 5 1 0 1.973437 0.862734 -0.503492 6 6 0 1.145193 -0.363705 1.016067 7 1 0 0.809533 -1.358391 1.243955 8 1 0 1.739517 0.083167 1.793796 9 6 0 -0.628076 0.551968 1.333039 10 1 0 -0.828255 0.248589 2.345791 11 1 0 -0.261414 1.557941 1.245985 12 6 0 -1.405968 0.029956 0.307120 13 1 0 -1.973408 -0.862724 0.503623 14 6 0 -1.145213 0.363633 -1.016069 15 1 0 -0.809664 1.358345 -1.244037 16 1 0 -1.739578 -0.083297 -1.793735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 H 1.074251 1.801455 0.000000 4 C 1.389303 2.130191 2.127507 0.000000 5 H 2.121160 2.437219 3.056430 1.075861 0.000000 6 C 2.412718 3.378714 2.706388 1.389288 2.121131 7 H 2.706355 3.757463 2.557464 2.127489 3.056410 8 H 3.378728 4.251627 3.757495 2.130195 2.437206 9 C 3.147151 4.036770 3.448912 2.676938 3.199576 10 H 4.036789 5.000218 4.165673 3.479527 4.042902 11 H 3.448784 4.165500 4.023998 2.777339 2.922077 12 C 2.676965 3.479582 2.777466 2.878865 3.573652 13 H 3.199659 4.043040 2.922275 3.573652 4.423694 14 C 2.020715 2.457166 2.392508 2.676965 3.199659 15 H 2.392508 2.545323 3.106759 2.777466 2.922274 16 H 2.457166 2.631765 2.545324 3.479582 4.043041 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076001 1.801467 0.000000 9 C 2.020745 2.392515 2.457147 0.000000 10 H 2.457146 2.545344 2.631637 1.076001 0.000000 11 H 2.392515 3.106755 2.545345 1.074245 1.801468 12 C 2.676938 2.777339 3.479527 1.389288 2.130196 13 H 3.199576 2.922077 4.042903 2.121132 2.437207 14 C 3.147150 3.448784 4.036789 2.412718 3.378728 15 H 3.448912 4.023998 4.165673 2.706388 3.757495 16 H 4.036770 4.165500 5.000218 3.378714 4.251627 11 12 13 14 15 11 H 0.000000 12 C 2.127489 0.000000 13 H 3.056410 1.075861 0.000000 14 C 2.706355 1.389303 2.121160 0.000000 15 H 2.557464 2.127507 3.056429 1.074251 0.000000 16 H 3.757463 2.130191 2.437218 1.076002 1.801455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977216 -1.206367 0.256653 2 1 0 1.300722 -2.125797 -0.199167 3 1 0 0.823178 -1.278790 1.317333 4 6 0 1.412415 0.000017 -0.277577 5 1 0 1.804138 0.000065 -1.279590 6 6 0 0.977213 1.206351 0.256726 7 1 0 0.823078 1.278675 1.317393 8 1 0 1.300681 2.125829 -0.199020 9 6 0 -0.977212 1.206352 -0.256726 10 1 0 -1.300679 2.125831 0.199021 11 1 0 -0.823077 1.278675 -1.317393 12 6 0 -1.412415 0.000018 0.277577 13 1 0 -1.804138 0.000066 1.279590 14 6 0 -0.977217 -1.206366 -0.256653 15 1 0 -0.823179 -1.278789 -1.317333 16 1 0 -1.300724 -2.125796 0.199167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895945 4.0334808 2.4711699 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7452585132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\chair_ts_fcm2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322327 A.U. after 1 cycles NFock= 1 Conv=0.14D-09 -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 canonical form, NReq=4700597. 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= 2.78D+01 3.36D+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= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.15D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.77D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.10D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.69D-12 7.89D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.26D-12 3.18D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.78D-14 7.88D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 30 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= 1.45D+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 canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 8.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 299 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20666 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372921 0.387630 0.397061 0.438471 -0.042395 -0.112722 2 H 0.387630 0.471788 -0.024086 -0.044486 -0.002380 0.003382 3 H 0.397061 -0.024086 0.474376 -0.049697 0.002274 0.000558 4 C 0.438471 -0.044486 -0.049697 5.303583 0.407693 0.438494 5 H -0.042395 -0.002380 0.002274 0.407693 0.468774 -0.042400 6 C -0.112722 0.003382 0.000558 0.438494 -0.042400 5.372944 7 H 0.000558 -0.000042 0.001850 -0.049699 0.002274 0.397064 8 H 0.003382 -0.000062 -0.000042 -0.044485 -0.002379 0.387631 9 C -0.018448 0.000187 0.000460 -0.055774 0.000218 0.093316 10 H 0.000187 0.000000 -0.000011 0.001084 -0.000016 -0.010548 11 H 0.000460 -0.000011 -0.000005 -0.006377 0.000397 -0.020978 12 C -0.055772 0.001084 -0.006375 -0.052702 0.000010 -0.055774 13 H 0.000219 -0.000016 0.000397 0.000010 0.000004 0.000218 14 C 0.093361 -0.010549 -0.020979 -0.055772 0.000219 -0.018448 15 H -0.020979 -0.000563 0.000957 -0.006375 0.000397 0.000460 16 H -0.010549 -0.000291 -0.000563 0.001084 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000558 0.003382 -0.018448 0.000187 0.000460 -0.055772 2 H -0.000042 -0.000062 0.000187 0.000000 -0.000011 0.001084 3 H 0.001850 -0.000042 0.000460 -0.000011 -0.000005 -0.006375 4 C -0.049699 -0.044485 -0.055774 0.001084 -0.006377 -0.052702 5 H 0.002274 -0.002379 0.000218 -0.000016 0.000397 0.000010 6 C 0.397064 0.387631 0.093316 -0.010548 -0.020978 -0.055774 7 H 0.474370 -0.024084 -0.020978 -0.000563 0.000957 -0.006377 8 H -0.024084 0.471778 -0.010548 -0.000291 -0.000563 0.001084 9 C -0.020978 -0.010548 5.372944 0.387631 0.397064 0.438494 10 H -0.000563 -0.000291 0.387631 0.471778 -0.024084 -0.044485 11 H 0.000957 -0.000563 0.397064 -0.024084 0.474370 -0.049699 12 C -0.006377 0.001084 0.438494 -0.044485 -0.049699 5.303583 13 H 0.000397 -0.000016 -0.042400 -0.002379 0.002274 0.407693 14 C 0.000460 0.000187 -0.112722 0.003382 0.000558 0.438471 15 H -0.000005 -0.000011 0.000558 -0.000042 0.001850 -0.049697 16 H -0.000011 0.000000 0.003382 -0.000062 -0.000042 -0.044486 13 14 15 16 1 C 0.000219 0.093361 -0.020979 -0.010549 2 H -0.000016 -0.010549 -0.000563 -0.000291 3 H 0.000397 -0.020979 0.000957 -0.000563 4 C 0.000010 -0.055772 -0.006375 0.001084 5 H 0.000004 0.000219 0.000397 -0.000016 6 C 0.000218 -0.018448 0.000460 0.000187 7 H 0.000397 0.000460 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042400 -0.112722 0.000558 0.003382 10 H -0.002379 0.003382 -0.000042 -0.000062 11 H 0.002274 0.000558 0.001850 -0.000042 12 C 0.407693 0.438471 -0.049697 -0.044486 13 H 0.468774 -0.042396 0.002274 -0.002380 14 C -0.042396 5.372921 0.397061 0.387630 15 H 0.002274 0.397061 0.474376 -0.024086 16 H -0.002380 0.387630 -0.024086 0.471788 Mulliken charges: 1 1 C -0.433384 2 H 0.218415 3 H 0.223825 4 C -0.225049 5 H 0.207327 6 C -0.433384 7 H 0.223828 8 H 0.218421 9 C -0.433384 10 H 0.218421 11 H 0.223828 12 C -0.225049 13 H 0.207327 14 C -0.433384 15 H 0.223825 16 H 0.218415 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008857 4 C -0.017722 6 C 0.008865 9 C 0.008865 12 C -0.017722 14 C 0.008857 APT charges: 1 1 C 0.084236 2 H 0.017986 3 H -0.009715 4 C -0.212415 5 H 0.027392 6 C 0.084224 7 H -0.009709 8 H 0.018002 9 C 0.084224 10 H 0.018002 11 H -0.009709 12 C -0.212415 13 H 0.027392 14 C 0.084236 15 H -0.009715 16 H 0.017986 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092507 4 C -0.185023 6 C 0.092517 9 C 0.092517 12 C -0.185023 14 C 0.092507 Electronic spatial extent (au): = 569.9652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3774 YY= -35.6387 ZZ= -36.8762 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4133 YY= 3.3254 ZZ= 2.0879 XY= 0.0000 XZ= -2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0011 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6967 YYYY= -308.3048 ZZZZ= -86.4890 XXXY= 0.0000 XXXZ= -13.2318 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6496 ZZZY= 0.0000 XXYY= -111.5105 XXZZ= -73.4665 YYZZ= -68.8258 XXYZ= 0.0000 YYXZ= -4.0258 ZZXY= 0.0000 N-N= 2.317452585132D+02 E-N=-1.001830514239D+03 KE= 2.312257319864D+02 Exact polarizability: 64.156 0.000 70.958 -5.794 0.000 49.769 Approx polarizability: 63.856 0.000 69.211 -7.389 0.000 45.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8852 -0.0012 -0.0010 -0.0009 2.2151 5.7033 Low frequencies --- 8.2637 209.6316 395.8865 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0397051 2.5533784 0.4529736 Diagonal vibrational hyperpolarizability: 0.0000053 -0.0068154 -0.0000005 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8852 209.6316 395.8865 Red. masses -- 9.8847 2.2192 6.7692 Frc consts -- 3.8958 0.0575 0.6251 IR Inten -- 5.8312 1.5756 0.0000 Raman Activ -- 0.0000 0.0000 16.9666 Depolar (P) -- 0.2446 0.3186 0.3829 Depolar (U) -- 0.3931 0.4832 0.5537 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 2 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 3 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 4 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 5 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 6 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 8 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 9 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 10 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 11 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 12 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 13 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 14 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 15 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 16 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 4 5 6 A A A Frequencies -- 419.1643 421.9366 496.9455 Red. masses -- 4.3771 1.9979 1.8040 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0000 6.3642 0.0000 Raman Activ -- 17.2349 0.0000 3.8874 Depolar (P) -- 0.7500 0.7500 0.5427 Depolar (U) -- 0.8571 0.8571 0.7036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 3 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 6 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 8 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 9 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 11 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 14 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 16 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 7 8 9 A A A Frequencies -- 527.9389 574.7037 876.1768 Red. masses -- 1.5776 2.6357 1.6031 Frc consts -- 0.2591 0.5129 0.7251 IR Inten -- 1.2930 0.0000 171.5302 Raman Activ -- 0.0000 36.1807 0.0000 Depolar (P) -- 0.7500 0.7495 0.7499 Depolar (U) -- 0.8571 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 2 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.36 0.03 0.11 3 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.14 0.03 -0.03 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.15 0.00 -0.02 5 1 0.36 0.00 0.06 0.58 0.00 0.13 0.33 0.00 0.18 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.02 -0.01 7 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.14 -0.03 -0.03 8 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.36 -0.03 0.11 9 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 -0.01 10 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.36 0.03 0.11 11 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.14 0.03 -0.03 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.15 0.00 -0.02 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.33 0.00 0.18 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.02 -0.01 15 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.14 -0.03 -0.03 16 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.36 -0.03 0.11 10 11 12 A A A Frequencies -- 876.6058 905.2714 909.6207 Red. masses -- 1.3916 1.1817 1.1446 Frc consts -- 0.6300 0.5706 0.5580 IR Inten -- 0.0000 30.1259 0.0000 Raman Activ -- 9.7569 0.0000 0.7362 Depolar (P) -- 0.7227 0.3343 0.7500 Depolar (U) -- 0.8390 0.5011 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 2 1 -0.31 0.02 -0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.25 3 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 4 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 5 1 -0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 6 6 -0.01 -0.04 0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 7 1 0.14 0.06 0.04 0.18 -0.03 0.05 0.29 0.20 0.07 8 1 -0.31 -0.02 -0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.25 9 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 10 1 0.31 -0.02 0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.25 11 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 12 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 13 1 0.42 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 14 6 0.01 0.04 -0.02 0.02 0.04 0.01 0.02 0.03 -0.04 15 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 16 1 0.31 0.02 0.16 0.42 -0.02 0.17 0.21 0.11 0.25 13 14 15 A A A Frequencies -- 1019.0835 1087.1314 1097.1583 Red. masses -- 1.2972 1.9481 1.2743 Frc consts -- 0.7938 1.3565 0.9037 IR Inten -- 3.5095 0.0000 38.4068 Raman Activ -- 0.0000 36.3216 0.0000 Depolar (P) -- 0.7335 0.1277 0.7500 Depolar (U) -- 0.8462 0.2265 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 2 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 0.11 -0.14 0.20 3 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 6 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 7 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 8 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 0.11 0.14 0.20 9 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 10 1 0.02 -0.15 0.23 0.14 -0.22 0.28 0.11 -0.14 0.20 11 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 14 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 15 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 16 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 0.11 0.14 0.20 16 17 18 A A A Frequencies -- 1107.3636 1135.2420 1137.1390 Red. masses -- 1.0525 1.7014 1.0261 Frc consts -- 0.7604 1.2919 0.7817 IR Inten -- 0.0000 4.3477 2.7743 Raman Activ -- 3.5510 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.1621 Depolar (U) -- 0.8571 0.8571 0.2790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 2 1 0.26 0.16 -0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 3 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 4 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 6 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 7 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 8 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 9 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 10 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 11 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 12 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 15 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 16 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 19 20 21 A A A Frequencies -- 1164.8653 1221.8322 1247.2789 Red. masses -- 1.2569 1.1708 1.2331 Frc consts -- 1.0048 1.0298 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9701 12.5482 7.7201 Depolar (P) -- 0.6643 0.0863 0.7500 Depolar (U) -- 0.7983 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 2 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 3 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 5 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 6 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 7 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 8 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 9 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 10 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 11 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 13 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 14 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 15 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 16 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 22 23 24 A A A Frequencies -- 1267.0283 1367.9137 1391.3981 Red. masses -- 1.3422 1.4600 1.8719 Frc consts -- 1.2695 1.6096 2.1352 IR Inten -- 6.2125 2.9452 0.0000 Raman Activ -- 0.0000 0.0000 23.8411 Depolar (P) -- 0.7500 0.5287 0.2107 Depolar (U) -- 0.8571 0.6917 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 2 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 3 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 6 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 8 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 9 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 10 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 11 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 15 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 16 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9859 1414.2523 1575.2773 Red. masses -- 1.3657 1.9616 1.4005 Frc consts -- 1.6042 2.3117 2.0476 IR Inten -- 0.0000 1.1725 4.9035 Raman Activ -- 26.1235 0.0005 0.0000 Depolar (P) -- 0.7500 0.7500 0.1490 Depolar (U) -- 0.8571 0.8571 0.2593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 2 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 3 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 6 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 7 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 9 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 10 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 11 1 0.07 0.19 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 15 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9836 1677.7035 1679.4361 Red. masses -- 1.2441 1.4318 1.2231 Frc consts -- 1.8906 2.3744 2.0325 IR Inten -- 0.0000 0.1989 11.4855 Raman Activ -- 18.3050 0.0000 0.0000 Depolar (P) -- 0.7500 0.1673 0.7500 Depolar (U) -- 0.8571 0.2867 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 2 1 0.07 0.19 -0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 3 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 6 6 0.00 0.00 -0.02 0.01 0.07 0.03 -0.01 0.06 0.03 7 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 -0.07 -0.33 0.05 8 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 9 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 10 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 11 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 14 6 0.00 0.00 0.02 0.01 0.07 0.03 -0.01 0.06 0.03 15 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 -0.07 -0.33 0.05 16 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.7077 1731.9564 3299.1170 Red. masses -- 1.2185 2.5156 1.0605 Frc consts -- 2.0279 4.4459 6.8005 IR Inten -- 0.0000 0.0000 18.9779 Raman Activ -- 18.7659 3.3485 0.0262 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 0.00 -0.03 0.01 2 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 -0.11 0.33 0.17 3 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 0.05 0.01 -0.26 4 6 -0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 0.02 5 1 -0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 -0.26 6 6 0.01 -0.06 -0.03 0.02 -0.11 -0.03 0.00 0.03 0.01 7 1 0.07 0.32 -0.05 0.04 0.32 -0.06 0.04 -0.01 -0.25 8 1 -0.06 0.15 0.33 -0.03 0.02 0.22 -0.11 -0.31 0.16 9 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.00 -0.03 0.01 10 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 -0.11 0.31 0.16 11 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 0.04 0.01 -0.25 12 6 0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 13 1 0.02 0.00 -0.03 0.00 0.34 0.00 0.11 0.00 -0.26 14 6 -0.01 0.06 0.03 -0.02 0.11 0.03 0.00 0.03 0.01 15 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 0.05 -0.01 -0.26 16 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 -0.11 -0.33 0.17 34 35 36 A A A Frequencies -- 3299.6210 3303.9074 3305.9899 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7923 6.8395 6.8071 IR Inten -- 0.0100 0.0011 42.1599 Raman Activ -- 48.6260 148.5574 0.0034 Depolar (P) -- 0.7500 0.2705 0.4232 Depolar (U) -- 0.8571 0.4258 0.5947 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 2 1 -0.11 0.31 0.16 0.10 -0.30 -0.15 0.11 -0.31 -0.16 3 1 0.05 0.01 -0.31 -0.04 -0.01 0.23 -0.05 -0.02 0.33 4 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.01 -0.14 0.00 0.36 0.00 0.00 0.00 6 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 7 1 -0.05 0.01 0.33 -0.04 0.01 0.23 0.06 -0.02 -0.33 8 1 0.11 0.33 -0.17 0.10 0.29 -0.15 -0.11 -0.31 0.16 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 1 0.11 -0.33 -0.17 -0.10 0.29 0.15 0.11 -0.31 -0.16 11 1 -0.05 -0.01 0.33 0.04 0.01 -0.23 -0.06 -0.02 0.33 12 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.14 0.00 -0.36 0.00 0.00 0.00 14 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.05 -0.01 -0.31 0.04 -0.01 -0.23 0.05 -0.02 -0.33 16 1 -0.11 -0.31 0.16 -0.10 -0.30 0.15 -0.11 -0.31 0.16 37 38 39 A A A Frequencies -- 3316.7657 3319.3606 3372.4053 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0500 7.0341 7.4689 IR Inten -- 26.6186 0.0000 6.2180 Raman Activ -- 0.0000 320.6484 0.0020 Depolar (P) -- 0.7500 0.1409 0.5895 Depolar (U) -- 0.8571 0.2470 0.7418 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 2 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 3 1 0.04 0.01 -0.21 0.04 0.02 -0.26 0.06 0.03 -0.36 4 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 5 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 7 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 -0.06 0.03 0.36 8 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 10 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 11 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 0.06 0.03 -0.36 12 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 13 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 -0.06 0.03 0.36 16 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 40 41 42 A A A Frequencies -- 3378.0256 3378.4059 3382.9190 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4885 7.4991 IR Inten -- 0.0001 0.0010 43.3159 Raman Activ -- 124.7304 93.3478 0.0020 Depolar (P) -- 0.6440 0.7500 0.7500 Depolar (U) -- 0.7835 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 2 1 0.09 -0.28 -0.14 -0.10 0.28 0.13 -0.09 0.27 0.13 3 1 0.06 0.03 -0.35 -0.06 -0.03 0.38 -0.06 -0.03 0.36 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 6 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 7 1 0.06 -0.03 -0.35 0.06 -0.03 -0.37 -0.06 0.03 0.36 8 1 0.10 0.28 -0.14 0.09 0.28 -0.13 -0.09 -0.27 0.13 9 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 10 1 -0.10 0.28 0.14 0.09 -0.28 -0.13 -0.09 0.27 0.13 11 1 -0.06 -0.03 0.35 0.06 0.03 -0.37 -0.06 -0.03 0.36 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.06 0.03 0.35 -0.06 0.03 0.38 -0.06 0.03 0.36 16 1 -0.09 -0.28 0.14 -0.09 -0.28 0.13 -0.09 -0.27 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 393.22454 447.44014 730.31855 X 0.99990 0.00000 -0.01383 Y 0.00000 1.00000 0.00000 Z 0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22027 0.19358 0.11860 Rotational constants (GHZ): 4.58959 4.03348 2.47117 1 imaginary frequencies ignored. Zero-point vibrational energy 400696.0 (Joules/Mol) 95.76864 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.61 569.59 603.08 607.07 714.99 (Kelvin) 759.59 826.87 1260.62 1261.24 1302.48 1308.74 1466.23 1564.14 1578.56 1593.25 1633.36 1636.09 1675.98 1757.94 1794.55 1822.97 1968.12 2001.91 2031.53 2034.79 2266.47 2310.65 2413.84 2416.33 2418.16 2491.90 4746.69 4747.41 4753.58 4756.58 4772.08 4775.81 4852.13 4860.22 4860.77 4867.26 Zero-point correction= 0.152617 (Hartree/Particle) Thermal correction to Energy= 0.157977 Thermal correction to Enthalpy= 0.158921 Thermal correction to Gibbs Free Energy= 0.124111 Sum of electronic and zero-point Energies= -231.466705 Sum of electronic and thermal Energies= -231.461345 Sum of electronic and thermal Enthalpies= -231.460401 Sum of electronic and thermal Free Energies= -231.495212 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.851 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.355 14.889 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.818688D-57 -57.086881 -131.447402 Total V=0 0.129400D+14 13.111933 30.191342 Vib (Bot) 0.218289D-69 -69.660969 -160.400309 Vib (Bot) 1 0.947594D+00 -0.023378 -0.053829 Vib (Bot) 2 0.451572D+00 -0.345273 -0.795020 Vib (Bot) 3 0.419171D+00 -0.377609 -0.869477 Vib (Bot) 4 0.415534D+00 -0.381393 -0.878190 Vib (Bot) 5 0.331622D+00 -0.479356 -1.103759 Vib (Bot) 6 0.303512D+00 -0.517824 -1.192334 Vib (Bot) 7 0.266554D+00 -0.574215 -1.322178 Vib (V=0) 0.345021D+01 0.537845 1.238435 Vib (V=0) 1 0.157142D+01 0.196291 0.451978 Vib (V=0) 2 0.117373D+01 0.069570 0.160190 Vib (V=0) 3 0.115246D+01 0.061626 0.141899 Vib (V=0) 4 0.115013D+01 0.060747 0.139875 Vib (V=0) 5 0.109998D+01 0.041384 0.095290 Vib (V=0) 6 0.108491D+01 0.035394 0.081497 Vib (V=0) 7 0.106661D+01 0.028007 0.064489 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128319D+06 5.108290 11.762273 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025724 0.000021087 0.000052515 2 1 0.000019608 -0.000006829 0.000011379 3 1 0.000000300 0.000010642 0.000025783 4 6 0.000025575 0.000012640 -0.000002751 5 1 -0.000004938 0.000001280 -0.000001168 6 6 -0.000036523 0.000013301 -0.000045846 7 1 -0.000010447 0.000003665 -0.000021548 8 1 0.000015124 -0.000010488 -0.000018273 9 6 0.000014491 -0.000021433 -0.000054362 10 1 -0.000021761 0.000008135 -0.000011630 11 1 0.000000617 -0.000007243 -0.000023094 12 6 -0.000023924 -0.000012038 0.000010225 13 1 0.000004050 -0.000001604 -0.000002870 14 6 0.000045942 -0.000013625 0.000039435 15 1 0.000010847 -0.000006582 0.000024859 16 1 -0.000013238 0.000009091 0.000017348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054362 RMS 0.000021335 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071883 RMS 0.000020458 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 --- -0.07446 0.00546 0.01088 0.01453 0.01663 Eigenvalues --- 0.02070 0.02896 0.03080 0.04509 0.04662 Eigenvalues --- 0.04986 0.05228 0.06163 0.06298 0.06409 Eigenvalues --- 0.06665 0.06713 0.06837 0.07152 0.08318 Eigenvalues --- 0.08361 0.08699 0.10403 0.12716 0.13935 Eigenvalues --- 0.16255 0.17249 0.18075 0.36647 0.38830 Eigenvalues --- 0.38926 0.39057 0.39131 0.39253 0.39258 Eigenvalues --- 0.39639 0.39716 0.39821 0.39822 0.47152 Eigenvalues --- 0.51464 0.54387 Eigenvectors required to have negative eigenvalues: R4 R9 R3 R14 R12 1 -0.55170 0.55169 0.14749 0.14749 -0.14748 R6 D34 D17 D2 D39 1 -0.14748 0.11263 0.11263 0.11263 0.11263 Angle between quadratic step and forces= 65.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037205 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R2 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R3 2.62540 -0.00007 0.00000 -0.00007 -0.00007 2.62534 R4 3.81860 -0.00002 0.00000 -0.00054 -0.00054 3.81806 R5 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R6 2.62537 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R7 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R8 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R9 3.81866 -0.00001 0.00000 -0.00059 -0.00059 3.81806 R10 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R11 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R12 2.62537 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R13 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R14 2.62540 -0.00007 0.00000 -0.00006 -0.00006 2.62534 R15 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R16 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 A1 1.98644 0.00001 0.00000 0.00008 0.00008 1.98651 A2 2.07705 -0.00003 0.00000 0.00002 0.00002 2.07707 A3 1.75502 0.00001 0.00000 0.00026 0.00026 1.75528 A4 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A5 1.68316 -0.00001 0.00000 0.00000 0.00000 1.68316 A6 1.77756 0.00001 0.00000 0.00006 0.00006 1.77762 A7 2.06261 0.00001 0.00000 0.00021 0.00021 2.06283 A8 2.10363 -0.00004 0.00000 -0.00049 -0.00049 2.10314 A9 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A10 2.07503 0.00001 0.00000 -0.00028 -0.00028 2.07474 A11 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A12 1.77752 0.00001 0.00000 0.00010 0.00010 1.77762 A13 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 A14 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A15 1.75497 0.00002 0.00000 0.00032 0.00032 1.75528 A16 1.75497 0.00002 0.00000 0.00032 0.00032 1.75528 A17 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A18 1.77752 0.00001 0.00000 0.00010 0.00010 1.77762 A19 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 A20 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A21 2.07503 0.00001 0.00000 -0.00028 -0.00028 2.07474 A22 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A23 2.10363 -0.00004 0.00000 -0.00049 -0.00049 2.10314 A24 2.06261 0.00001 0.00000 0.00021 0.00021 2.06283 A25 1.77756 0.00001 0.00000 0.00006 0.00006 1.77762 A26 1.68316 -0.00001 0.00000 0.00000 0.00000 1.68316 A27 1.75502 0.00001 0.00000 0.00026 0.00026 1.75528 A28 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A29 2.07705 -0.00003 0.00000 0.00002 0.00002 2.07707 A30 1.98644 0.00001 0.00000 0.00008 0.00008 1.98651 D1 0.31505 0.00001 0.00000 0.00051 0.00051 0.31556 D2 3.10222 0.00001 0.00000 0.00046 0.00046 3.10268 D3 2.87083 0.00000 0.00000 0.00020 0.00020 2.87103 D4 -0.62518 0.00000 0.00000 0.00015 0.00015 -0.62503 D5 -1.59239 -0.00001 0.00000 0.00014 0.00014 -1.59224 D6 1.19478 -0.00001 0.00000 0.00009 0.00009 1.19487 D7 -3.10385 -0.00001 0.00000 -0.00069 -0.00069 -3.10453 D8 -0.98568 -0.00001 0.00000 -0.00096 -0.00096 -0.98664 D9 1.03444 0.00001 0.00000 -0.00083 -0.00083 1.03362 D10 1.15922 -0.00002 0.00000 -0.00082 -0.00082 1.15839 D11 -3.00580 -0.00002 0.00000 -0.00110 -0.00110 -3.00690 D12 -0.98568 -0.00001 0.00000 -0.00096 -0.00096 -0.98664 D13 -0.95895 -0.00003 0.00000 -0.00055 -0.00055 -0.95950 D14 1.15922 -0.00002 0.00000 -0.00082 -0.00082 1.15839 D15 -3.10385 -0.00001 0.00000 -0.00069 -0.00069 -3.10453 D16 0.62507 0.00000 0.00000 -0.00004 -0.00004 0.62503 D17 -3.10220 -0.00001 0.00000 -0.00048 -0.00048 -3.10268 D18 -1.19484 0.00001 0.00000 -0.00003 -0.00003 -1.19487 D19 -2.87093 0.00000 0.00000 -0.00010 -0.00010 -2.87103 D20 -0.31503 -0.00001 0.00000 -0.00054 -0.00054 -0.31556 D21 1.59233 0.00001 0.00000 -0.00009 -0.00009 1.59224 D22 3.10400 0.00001 0.00000 0.00053 0.00053 3.10453 D23 -1.15905 0.00002 0.00000 0.00065 0.00065 -1.15839 D24 0.95911 0.00003 0.00000 0.00039 0.00039 0.95950 D25 0.98585 0.00001 0.00000 0.00079 0.00079 0.98664 D26 3.00598 0.00002 0.00000 0.00091 0.00091 3.00690 D27 -1.15905 0.00002 0.00000 0.00065 0.00065 -1.15839 D28 -1.03429 -0.00001 0.00000 0.00067 0.00067 -1.03362 D29 0.98585 0.00001 0.00000 0.00079 0.00079 0.98664 D30 3.10400 0.00001 0.00000 0.00053 0.00053 3.10453 D31 1.59233 0.00001 0.00000 -0.00009 -0.00009 1.59224 D32 -1.19484 0.00001 0.00000 -0.00003 -0.00003 -1.19487 D33 -0.31503 -0.00001 0.00000 -0.00054 -0.00054 -0.31556 D34 -3.10220 -0.00001 0.00000 -0.00048 -0.00048 -3.10268 D35 -2.87093 0.00000 0.00000 -0.00010 -0.00010 -2.87103 D36 0.62507 0.00000 0.00000 -0.00004 -0.00004 0.62503 D37 1.19478 -0.00001 0.00000 0.00009 0.00009 1.19487 D38 -0.62518 0.00000 0.00000 0.00015 0.00015 -0.62503 D39 3.10222 0.00001 0.00000 0.00046 0.00046 3.10268 D40 -1.59239 -0.00001 0.00000 0.00014 0.00014 -1.59224 D41 2.87083 0.00000 0.00000 0.00020 0.00020 2.87103 D42 0.31505 0.00001 0.00000 0.00051 0.00051 0.31556 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001493 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-1.510990D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.0207 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,9) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8144 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0064 -DE/DX = 0.0 ! ! A3 A(2,1,14) 100.5553 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8901 -DE/DX = 0.0 ! ! A5 A(3,1,14) 96.4378 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8468 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1791 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.529 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1777 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.8902 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.0082 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.8444 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8162 -DE/DX = 0.0 ! ! A14 A(7,6,9) 96.4367 -DE/DX = 0.0 ! ! A15 A(8,6,9) 100.5523 -DE/DX = 0.0 ! ! A16 A(6,9,10) 100.5522 -DE/DX = 0.0 ! ! A17 A(6,9,11) 96.4367 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.8444 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8162 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0082 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8902 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1777 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.529 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1791 -DE/DX = 0.0 ! ! A25 A(1,14,12) 101.8468 -DE/DX = 0.0 ! ! A26 A(1,14,15) 96.4378 -DE/DX = 0.0 ! ! A27 A(1,14,16) 100.5553 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.8901 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.0064 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8144 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 18.0511 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.7442 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 164.4865 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -35.8203 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -91.2372 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 68.456 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -177.8374 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -56.4751 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 59.2693 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 66.4182 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -172.2196 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -56.4751 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) -54.9441 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 66.4182 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -177.8374 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 35.8141 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -177.7432 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) -68.4594 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -164.4925 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -18.0497 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) 91.234 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) 177.8462 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) -66.4084 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) 54.953 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) 56.4848 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 172.2302 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) -66.4084 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -59.2605 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 56.4848 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 177.8462 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) 91.234 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) -68.4594 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -18.0497 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -177.7431 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -164.4924 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 35.8141 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) 68.456 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -35.8203 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 177.7443 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) -91.2372 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) 164.4865 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) 18.0511 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RHF|3-21G|C6H10|PN813|14-Oct-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,0.6280915759,-0.5518975993,-1.333059868|H,0.82 83312135,-0.2484524184,-2.3457814845|H,0.2614977698,-1.5579121711,-1.2 46119894|C,1.4059763786,-0.0299525178,-0.3070818236|H,1.9734366485,0.8 627344143,-0.5034915324|C,1.1451929579,-0.3637048821,1.0160666856|H,0. 8095326006,-1.3583913572,1.2439551464|H,1.7395167471,0.0831666195,1.79 37959785|C,-0.6280764179,0.5519675347,1.3330385521|H,-0.8282546768,0.2 485886588,2.3457910443|H,-0.2614137753,1.557940867,1.2459848778|C,-1.4 059680201,0.0299555743,0.30711994|H,-1.9734078323,-0.862723895,0.50362 26431|C,-1.1452132924,0.3636330798,-1.0160688038|H,-0.8096642543,1.358 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 14 12:15:34 2015.