Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6460. 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 09-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\Work 09-12\Optimizi ng chair and boat transition structures\attempt1_chair_opt_freeze_partd.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt=(ts,modredundant) freq rhf/3-21g scrf=check geom=connectivity ------------------------------------------------------------------- 1/5=1,14=-1,18=120,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=1,116=1/1,2,3; 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=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-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 0.26702 -0.41847 1.38584 H 0.28599 -1.45632 1.66911 C 1.40623 0.12328 0.82293 H 2.34021 -0.40363 0.88699 H 1.49226 1.18716 0.71403 C -0.9595 0.21163 1.30504 H -1.82941 -0.24737 1.73692 H -1.00492 1.28031 1.22159 C -0.26702 0.41847 -1.38584 H -0.28599 1.45632 -1.66911 C -1.40623 -0.12328 -0.82293 H -2.34021 0.40363 -0.88699 H -1.49226 -1.18716 -0.71403 C 0.9595 -0.21163 -1.30504 H 1.82941 0.24737 -1.73692 H 1.00492 -1.28031 -1.22159 Add virtual bond connecting atoms C11 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. The following ModRedundant input section has been read: B 6 11 D B 3 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3814 estimate D2E/DX2 ! ! R3 R(1,6) 1.3813 estimate D2E/DX2 ! ! R4 R(3,4) 1.0743 estimate D2E/DX2 ! ! R5 R(3,5) 1.0729 estimate D2E/DX2 ! ! R6 R(3,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0742 estimate D2E/DX2 ! ! R8 R(6,8) 1.0729 estimate D2E/DX2 ! ! R9 R(6,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.3814 estimate D2E/DX2 ! ! R12 R(9,14) 1.3813 estimate D2E/DX2 ! ! R13 R(11,12) 1.0743 estimate D2E/DX2 ! ! R14 R(11,13) 1.0729 estimate D2E/DX2 ! ! R15 R(14,15) 1.0742 estimate D2E/DX2 ! ! R16 R(14,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1006 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1037 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.9762 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0229 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.761 estimate D2E/DX2 ! ! A6 A(1,3,14) 99.6132 estimate D2E/DX2 ! ! A7 A(4,3,5) 115.005 estimate D2E/DX2 ! ! A8 A(4,3,14) 99.181 estimate D2E/DX2 ! ! A9 A(5,3,14) 93.9595 estimate D2E/DX2 ! ! A10 A(1,6,7) 120.0426 estimate D2E/DX2 ! ! A11 A(1,6,8) 119.7701 estimate D2E/DX2 ! ! A12 A(1,6,11) 99.6396 estimate D2E/DX2 ! ! A13 A(7,6,8) 114.9987 estimate D2E/DX2 ! ! A14 A(7,6,11) 99.1718 estimate D2E/DX2 ! ! A15 A(8,6,11) 93.8881 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.1006 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.1037 estimate D2E/DX2 ! ! A18 A(11,9,14) 121.9762 estimate D2E/DX2 ! ! A19 A(6,11,9) 99.6132 estimate D2E/DX2 ! ! A20 A(6,11,12) 99.181 estimate D2E/DX2 ! ! A21 A(6,11,13) 93.9595 estimate D2E/DX2 ! ! A22 A(9,11,12) 120.0229 estimate D2E/DX2 ! ! A23 A(9,11,13) 119.761 estimate D2E/DX2 ! ! A24 A(12,11,13) 115.005 estimate D2E/DX2 ! ! A25 A(3,14,9) 99.6396 estimate D2E/DX2 ! ! A26 A(3,14,15) 99.1718 estimate D2E/DX2 ! ! A27 A(3,14,16) 93.8881 estimate D2E/DX2 ! ! A28 A(9,14,15) 120.0426 estimate D2E/DX2 ! ! A29 A(9,14,16) 119.7701 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.9987 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -14.389 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -167.6177 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 92.1567 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -178.7303 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 28.041 estimate D2E/DX2 ! ! D6 D(6,1,3,14) -72.1845 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 14.4166 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 167.6981 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -92.1423 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 178.7574 estimate D2E/DX2 ! ! D11 D(3,1,6,8) -27.9611 estimate D2E/DX2 ! ! D12 D(3,1,6,11) 72.1985 estimate D2E/DX2 ! ! D13 D(1,3,14,9) 55.0005 estimate D2E/DX2 ! ! D14 D(1,3,14,15) 177.8078 estimate D2E/DX2 ! ! D15 D(1,3,14,16) -66.0863 estimate D2E/DX2 ! ! D16 D(4,3,14,9) 177.7817 estimate D2E/DX2 ! ! D17 D(4,3,14,15) -59.411 estimate D2E/DX2 ! ! D18 D(4,3,14,16) 56.6948 estimate D2E/DX2 ! ! D19 D(5,3,14,9) -66.0893 estimate D2E/DX2 ! ! D20 D(5,3,14,15) 56.718 estimate D2E/DX2 ! ! D21 D(5,3,14,16) 172.8238 estimate D2E/DX2 ! ! D22 D(1,6,11,9) -55.0005 estimate D2E/DX2 ! ! D23 D(1,6,11,12) -177.7817 estimate D2E/DX2 ! ! D24 D(1,6,11,13) 66.0893 estimate D2E/DX2 ! ! D25 D(7,6,11,9) -177.8078 estimate D2E/DX2 ! ! D26 D(7,6,11,12) 59.411 estimate D2E/DX2 ! ! D27 D(7,6,11,13) -56.718 estimate D2E/DX2 ! ! D28 D(8,6,11,9) 66.0863 estimate D2E/DX2 ! ! D29 D(8,6,11,12) -56.6948 estimate D2E/DX2 ! ! D30 D(8,6,11,13) -172.8238 estimate D2E/DX2 ! ! D31 D(10,9,11,6) -92.1567 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 14.389 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 167.6177 estimate D2E/DX2 ! ! D34 D(14,9,11,6) 72.1845 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 178.7303 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -28.041 estimate D2E/DX2 ! ! D37 D(10,9,14,3) 92.1423 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -14.4166 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -167.6981 estimate D2E/DX2 ! ! D40 D(11,9,14,3) -72.1985 estimate D2E/DX2 ! ! D41 D(11,9,14,15) -178.7574 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 27.9611 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 0.267018 -0.418466 1.385843 2 1 0 0.285994 -1.456320 1.669111 3 6 0 1.406229 0.123279 0.822934 4 1 0 2.340211 -0.403633 0.886994 5 1 0 1.492264 1.187163 0.714027 6 6 0 -0.959499 0.211630 1.305039 7 1 0 -1.829413 -0.247372 1.736924 8 1 0 -1.004917 1.280309 1.221593 9 6 0 -0.267018 0.418466 -1.385843 10 1 0 -0.285994 1.456320 -1.669111 11 6 0 -1.406229 -0.123279 -0.822934 12 1 0 -2.340211 0.403633 -0.886994 13 1 0 -1.492264 -1.187163 -0.714027 14 6 0 0.959499 -0.211630 -1.305039 15 1 0 1.829413 0.247372 -1.736924 16 1 0 1.004917 -1.280309 -1.221593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075984 0.000000 3 C 1.381360 2.113309 0.000000 4 H 2.132416 2.437142 1.074272 0.000000 5 H 2.128523 3.058640 1.072899 1.810956 0.000000 6 C 1.381266 2.113258 2.415968 3.382513 2.704090 7 H 2.132500 2.437437 3.382623 4.258234 3.760019 8 H 2.128528 3.058735 2.703937 3.759986 2.549944 9 C 2.944128 3.626760 2.786680 3.555176 2.845245 10 H 3.626760 4.467031 3.294072 4.109750 2.985631 11 C 2.786680 3.294072 3.267965 4.127743 3.532813 12 H 3.555176 4.109750 4.127743 5.070015 4.226706 13 H 2.845245 2.985631 3.532813 4.226706 4.072366 14 C 2.786244 3.293695 2.200001 2.597737 2.513382 15 H 3.554727 4.109231 2.597567 2.751302 2.646514 16 H 2.843587 2.983957 2.512210 2.645318 3.173728 6 7 8 9 10 6 C 0.000000 7 H 1.074224 0.000000 8 H 1.072893 1.810847 0.000000 9 C 2.786244 3.554727 2.843587 0.000000 10 H 3.293695 4.109231 2.983957 1.075984 0.000000 11 C 2.200001 2.597567 2.512210 1.381360 2.113309 12 H 2.597737 2.751302 2.645318 2.132416 2.437142 13 H 2.513382 2.646514 3.173728 2.128523 3.058640 14 C 3.267142 4.127087 3.531103 1.381266 2.113258 15 H 4.127087 5.069457 4.225306 2.132500 2.437437 16 H 3.531103 4.225306 4.070056 2.128528 3.058735 11 12 13 14 15 11 C 0.000000 12 H 1.074272 0.000000 13 H 1.072899 1.810956 0.000000 14 C 2.415968 3.382513 2.704090 0.000000 15 H 3.382623 4.258234 3.760019 1.074224 0.000000 16 H 2.703937 3.759986 2.549944 1.072893 1.810847 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 0.267018 -0.418466 1.385843 2 1 0 0.285994 -1.456320 1.669111 3 6 0 1.406229 0.123279 0.822934 4 1 0 2.340211 -0.403633 0.886994 5 1 0 1.492264 1.187163 0.714027 6 6 0 -0.959499 0.211630 1.305039 7 1 0 -1.829413 -0.247372 1.736924 8 1 0 -1.004917 1.280309 1.221593 9 6 0 -0.267018 0.418466 -1.385843 10 1 0 -0.285994 1.456320 -1.669111 11 6 0 -1.406229 -0.123279 -0.822934 12 1 0 -2.340211 0.403633 -0.886994 13 1 0 -1.492264 -1.187163 -0.714027 14 6 0 0.959499 -0.211630 -1.305039 15 1 0 1.829413 0.247372 -1.736924 16 1 0 1.004917 -1.280309 -1.221593 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616822 3.6642137 2.3302699 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 227.7247070819 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (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) = -231.615185132 A.U. after 10 cycles NFock= 10 Conv=0.51D-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 -- -11.17052 -11.16986 -11.16961 -11.16937 -11.15288 Alpha occ. eigenvalues -- -11.15286 -1.08957 -1.03945 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75810 -0.74721 -0.65313 -0.63691 -0.60335 Alpha occ. eigenvalues -- -0.57884 -0.52961 -0.51244 -0.50422 -0.49623 Alpha occ. eigenvalues -- -0.47971 -0.30270 -0.30058 Alpha virt. eigenvalues -- 0.15807 0.16895 0.28179 0.28803 0.31317 Alpha virt. eigenvalues -- 0.31969 0.32720 0.32984 0.37698 0.38177 Alpha virt. eigenvalues -- 0.38744 0.38749 0.41748 0.53953 0.53997 Alpha virt. eigenvalues -- 0.58239 0.58631 0.87534 0.88084 0.88574 Alpha virt. eigenvalues -- 0.93209 0.98203 0.99651 1.06225 1.07154 Alpha virt. eigenvalues -- 1.07225 1.08352 1.11642 1.13243 1.18320 Alpha virt. eigenvalues -- 1.24302 1.30016 1.30331 1.31633 1.33881 Alpha virt. eigenvalues -- 1.34741 1.38113 1.40394 1.41088 1.43300 Alpha virt. eigenvalues -- 1.46201 1.51056 1.60783 1.64796 1.65638 Alpha virt. eigenvalues -- 1.75797 1.86355 1.97278 2.23384 2.26193 Alpha virt. eigenvalues -- 2.66233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272853 0.405892 0.441288 -0.046128 -0.051671 0.441318 2 H 0.405892 0.464203 -0.040893 -0.002141 0.002195 -0.040898 3 C 0.441288 -0.040893 5.304151 0.389708 0.397105 -0.106010 4 H -0.046128 -0.002141 0.389708 0.470973 -0.023618 0.003066 5 H -0.051671 0.002195 0.397105 -0.023618 0.469701 0.000584 6 C 0.441318 -0.040898 -0.106010 0.003066 0.000584 5.304092 7 H -0.046098 -0.002137 0.003063 -0.000058 -0.000016 0.389717 8 H -0.051671 0.002195 0.000590 -0.000016 0.001813 0.397117 9 C -0.038513 0.000026 -0.036283 0.000512 -0.003738 -0.036340 10 H 0.000026 0.000003 0.000129 -0.000007 0.000265 0.000134 11 C -0.036283 0.000129 -0.016837 0.000123 0.000321 0.096385 12 H 0.000512 -0.000007 0.000123 0.000000 -0.000005 -0.006570 13 H -0.003738 0.000265 0.000321 -0.000005 0.000002 -0.011827 14 C -0.036340 0.000134 0.096385 -0.006570 -0.011827 -0.016853 15 H 0.000512 -0.000007 -0.006573 -0.000047 -0.000245 0.000124 16 H -0.003751 0.000266 -0.011874 -0.000245 0.000523 0.000324 7 8 9 10 11 12 1 C -0.046098 -0.051671 -0.038513 0.000026 -0.036283 0.000512 2 H -0.002137 0.002195 0.000026 0.000003 0.000129 -0.000007 3 C 0.003063 0.000590 -0.036283 0.000129 -0.016837 0.000123 4 H -0.000058 -0.000016 0.000512 -0.000007 0.000123 0.000000 5 H -0.000016 0.001813 -0.003738 0.000265 0.000321 -0.000005 6 C 0.389717 0.397117 -0.036340 0.000134 0.096385 -0.006570 7 H 0.470902 -0.023619 0.000512 -0.000007 -0.006573 -0.000047 8 H -0.023619 0.469718 -0.003751 0.000266 -0.011874 -0.000245 9 C 0.000512 -0.003751 5.272853 0.405892 0.441288 -0.046128 10 H -0.000007 0.000266 0.405892 0.464203 -0.040893 -0.002141 11 C -0.006573 -0.011874 0.441288 -0.040893 5.304151 0.389708 12 H -0.000047 -0.000245 -0.046128 -0.002141 0.389708 0.470973 13 H -0.000245 0.000523 -0.051671 0.002195 0.397105 -0.023618 14 C 0.000124 0.000324 0.441318 -0.040898 -0.106010 0.003066 15 H 0.000000 -0.000005 -0.046098 -0.002137 0.003063 -0.000058 16 H -0.000005 0.000002 -0.051671 0.002195 0.000590 -0.000016 13 14 15 16 1 C -0.003738 -0.036340 0.000512 -0.003751 2 H 0.000265 0.000134 -0.000007 0.000266 3 C 0.000321 0.096385 -0.006573 -0.011874 4 H -0.000005 -0.006570 -0.000047 -0.000245 5 H 0.000002 -0.011827 -0.000245 0.000523 6 C -0.011827 -0.016853 0.000124 0.000324 7 H -0.000245 0.000124 0.000000 -0.000005 8 H 0.000523 0.000324 -0.000005 0.000002 9 C -0.051671 0.441318 -0.046098 -0.051671 10 H 0.002195 -0.040898 -0.002137 0.002195 11 C 0.397105 -0.106010 0.003063 0.000590 12 H -0.023618 0.003066 -0.000058 -0.000016 13 H 0.469701 0.000584 -0.000016 0.001813 14 C 0.000584 5.304092 0.389717 0.397117 15 H -0.000016 0.389717 0.470902 -0.023619 16 H 0.001813 0.397117 -0.023619 0.469718 Mulliken charges: 1 1 C -0.248209 2 H 0.210775 3 C -0.414394 4 H 0.214455 5 H 0.218612 6 C -0.414362 7 H 0.214488 8 H 0.218633 9 C -0.248209 10 H 0.210775 11 C -0.414394 12 H 0.214455 13 H 0.218612 14 C -0.414362 15 H 0.214488 16 H 0.218633 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037433 3 C 0.018673 6 C 0.018760 9 C -0.037433 11 C 0.018673 14 C 0.018760 Electronic spatial extent (au): = 594.6265 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= -35.9842 YY= -36.3514 ZZ= -43.8689 XY= -0.2852 XZ= -1.7262 YZ= -1.2626 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7506 YY= 2.3835 ZZ= -5.1341 XY= -0.2852 XZ= -1.7262 YZ= -1.2626 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= -311.0169 YYYY= -88.4583 ZZZZ= -436.2109 XXXY= 3.5582 XXXZ= -8.7848 YYYX= 6.0108 YYYZ= 8.0489 ZZZX= -17.8409 ZZZY= 2.0410 XXYY= -68.6118 XXZZ= -118.5896 YYZZ= -77.2072 XXYZ= -0.2924 YYXZ= -1.4474 ZZXY= 2.0970 N-N= 2.277247070819D+02 E-N=-9.937225517095D+02 KE= 2.311160780730D+02 Symmetry AG KE= 1.142072239375D+02 Symmetry AU KE= 1.169088541355D+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 0.000050765 0.000018604 0.000042137 2 1 -0.000005942 -0.000004631 -0.000005120 3 6 -0.002355808 -0.001774490 -0.010853237 4 1 -0.000002294 0.000015437 -0.000021361 5 1 0.000000834 0.000001593 -0.000058117 6 6 -0.002313230 -0.001722999 -0.010951657 7 1 -0.000013999 -0.000018735 0.000003706 8 1 0.000006917 0.000012561 0.000026530 9 6 -0.000050765 -0.000018604 -0.000042137 10 1 0.000005942 0.000004631 0.000005120 11 6 0.002355808 0.001774490 0.010853237 12 1 0.000002294 -0.000015437 0.000021361 13 1 -0.000000834 -0.000001593 0.000058117 14 6 0.002313230 0.001722999 0.010951657 15 1 0.000013999 0.000018735 -0.000003706 16 1 -0.000006917 -0.000012561 -0.000026530 ------------------------------------------------------------------- Cartesian Forces: Max 0.010951657 RMS 0.003258069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011286103 RMS 0.001701522 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071901 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 0.266921 -0.418505 1.385214 2 1 0 0.285954 -1.456348 1.668518 3 6 0 1.405941 0.123088 0.821752 4 1 0 2.339904 -0.403891 0.885524 5 1 0 1.491985 1.186966 0.712793 6 6 0 -0.959555 0.211720 1.304942 7 1 0 -1.829358 -0.247196 1.737141 8 1 0 -1.004964 1.280395 1.221447 9 6 0 -0.266859 0.418502 -1.385227 10 1 0 -0.285798 1.456342 -1.668550 11 6 0 -1.406249 -0.123365 -0.822822 12 1 0 -2.340258 0.403457 -0.887212 13 1 0 -1.492256 -1.187248 -0.713872 14 6 0 0.959711 -0.211437 -1.303841 15 1 0 1.829725 0.247630 -1.735455 16 1 0 1.005158 -1.280110 -1.220352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075984 0.000000 3 C 1.381369 2.113292 0.000000 4 H 2.132408 2.437101 1.074272 0.000000 5 H 2.128490 3.058600 1.072899 1.810975 0.000000 6 C 1.381257 2.113275 2.415968 3.382502 2.704033 7 H 2.132507 2.437479 3.382634 4.258234 3.759977 8 H 2.128561 3.058775 2.703993 3.760028 2.549943 9 C 2.942932 3.625745 2.785011 3.553570 2.843546 10 H 3.625745 4.466172 3.292590 4.108293 2.983935 11 C 2.786042 3.293504 3.267074 4.126840 3.531974 12 H 3.554845 4.109455 4.127126 5.069351 4.226108 13 H 2.844614 2.985000 3.531949 4.225774 4.071603 14 C 2.784575 3.292214 2.197538 2.595244 2.511107 15 H 3.553121 4.107774 2.595074 2.748507 2.643925 16 H 2.841889 2.982262 2.509936 2.642730 3.171831 6 7 8 9 10 6 C 0.000000 7 H 1.074224 0.000000 8 H 1.072893 1.810828 0.000000 9 C 2.785605 3.554397 2.842957 0.000000 10 H 3.293128 4.108935 2.983327 1.075984 0.000000 11 C 2.199817 2.597646 2.512092 1.381350 2.113325 12 H 2.597815 2.751653 2.645462 2.132423 2.437184 13 H 2.513263 2.646658 3.173668 2.128555 3.058679 14 C 3.266251 4.126470 3.530239 1.381276 2.113242 15 H 4.126184 5.068793 4.224374 2.132492 2.437396 16 H 3.530264 4.224707 4.069294 2.128496 3.058696 11 12 13 14 15 11 C 0.000000 12 H 1.074272 0.000000 13 H 1.072899 1.810938 0.000000 14 C 2.415969 3.382524 2.704147 0.000000 15 H 3.382612 4.258234 3.760061 1.074224 0.000000 16 H 2.703881 3.759945 2.549945 1.072893 1.810865 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 1.439542 -0.002213 -0.304835 2 1 0 1.802945 -0.002785 -1.317594 3 6 0 1.071196 1.206392 0.253532 4 1 0 1.360376 2.126981 -0.218645 5 1 0 0.896837 1.273787 1.310022 6 6 0 1.068121 -1.209574 0.253909 7 1 0 1.354895 -2.131249 -0.217506 8 1 0 0.892245 -1.276152 1.310193 9 6 0 -1.439542 0.002296 0.304835 10 1 0 -1.802945 0.002964 1.317594 11 6 0 -1.072280 -1.206448 -0.253901 12 1 0 -1.362060 -2.126952 0.218074 13 1 0 -0.897922 -1.273804 -1.310393 14 6 0 -1.067037 1.209515 -0.253541 15 1 0 -1.353210 2.131273 0.218077 16 1 0 -0.891159 1.276131 -1.309822 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617476 3.6676431 2.3316395 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 227.7640989196 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt1_chair_opt_freeze_partd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.555058 -0.539302 -0.416768 -0.476831 Ang=-112.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.615241368 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 -0.000194769 0.000023992 0.000227808 2 1 -0.000014457 -0.000005700 -0.000006233 3 6 -0.002264299 -0.001702059 -0.011059620 4 1 0.000008297 0.000031603 0.000021692 5 1 0.000029926 0.000012818 0.000022097 6 6 -0.002138805 -0.001785226 -0.010787092 7 1 -0.000017787 -0.000029842 -0.000012847 8 1 0.000007696 0.000007467 0.000010966 9 6 -0.000349040 -0.000003757 -0.000116893 10 1 -0.000001344 0.000006314 0.000009530 11 6 0.002456033 0.001826525 0.010632666 12 1 0.000006080 -0.000004332 0.000037877 13 1 0.000006364 0.000003174 0.000072103 14 6 0.002472820 0.001641369 0.011106963 15 1 0.000005713 0.000002447 -0.000047290 16 1 -0.000012427 -0.000024793 -0.000111727 ------------------------------------------------------------------- Cartesian Forces: Max 0.011106963 RMS 0.003257398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011208139 RMS 0.001683934 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071901 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 0.266859 -0.418502 1.385227 2 1 0 0.285798 -1.456342 1.668550 3 6 0 1.406249 0.123365 0.822822 4 1 0 2.340258 -0.403457 0.887212 5 1 0 1.492256 1.187248 0.713872 6 6 0 -0.959711 0.211437 1.303841 7 1 0 -1.829725 -0.247630 1.735455 8 1 0 -1.005158 1.280110 1.220352 9 6 0 -0.266921 0.418505 -1.385214 10 1 0 -0.285954 1.456348 -1.668518 11 6 0 -1.405941 -0.123088 -0.821752 12 1 0 -2.339904 0.403891 -0.885524 13 1 0 -1.491985 -1.186966 -0.712793 14 6 0 0.959555 -0.211720 -1.304942 15 1 0 1.829358 0.247196 -1.737141 16 1 0 1.004964 -1.280395 -1.221447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075984 0.000000 3 C 1.381350 2.113325 0.000000 4 H 2.132423 2.437184 1.074272 0.000000 5 H 2.128555 3.058679 1.072899 1.810938 0.000000 6 C 1.381276 2.113242 2.415969 3.382524 2.704147 7 H 2.132492 2.437396 3.382612 4.258234 3.760061 8 H 2.128496 3.058696 2.703881 3.759945 2.549945 9 C 2.942932 3.625745 2.786042 3.554845 2.844614 10 H 3.625745 4.466172 3.293504 4.109455 2.985000 11 C 2.785011 3.292590 3.267074 4.127126 3.531949 12 H 3.553570 4.108293 4.126840 5.069351 4.225774 13 H 2.843546 2.983935 3.531974 4.226108 4.071603 14 C 2.785605 3.293128 2.199817 2.597815 2.513263 15 H 3.554397 4.108935 2.597646 2.751653 2.646658 16 H 2.842957 2.983327 2.512092 2.645462 3.173668 6 7 8 9 10 6 C 0.000000 7 H 1.074224 0.000000 8 H 1.072893 1.810865 0.000000 9 C 2.784575 3.553121 2.841889 0.000000 10 H 3.292214 4.107774 2.982262 1.075984 0.000000 11 C 2.197538 2.595074 2.509936 1.381369 2.113292 12 H 2.595244 2.748507 2.642730 2.132408 2.437101 13 H 2.511107 2.643925 3.171831 2.128490 3.058600 14 C 3.266251 4.126184 3.530264 1.381257 2.113275 15 H 4.126470 5.068793 4.224707 2.132507 2.437479 16 H 3.530239 4.224374 4.069294 2.128561 3.058775 11 12 13 14 15 11 C 0.000000 12 H 1.074272 0.000000 13 H 1.072899 1.810975 0.000000 14 C 2.415968 3.382502 2.704033 0.000000 15 H 3.382634 4.258234 3.759977 1.074224 0.000000 16 H 2.703993 3.760028 2.549943 1.072893 1.810828 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 1.439542 -0.002296 -0.304835 2 1 0 1.802945 -0.002964 -1.317594 3 6 0 1.072280 1.206448 0.253901 4 1 0 1.362060 2.126952 -0.218074 5 1 0 0.897922 1.273804 1.310393 6 6 0 1.067037 -1.209515 0.253541 7 1 0 1.353210 -2.131273 -0.218077 8 1 0 0.891159 -1.276131 1.309822 9 6 0 -1.439542 0.002213 0.304835 10 1 0 -1.802945 0.002785 1.317594 11 6 0 -1.071196 -1.206392 -0.253532 12 1 0 -1.360376 -2.126981 0.218645 13 1 0 -0.896837 -1.273787 -1.310022 14 6 0 -1.068121 1.209574 -0.253909 15 1 0 -1.354895 2.131249 0.217506 16 1 0 -0.892245 1.276152 -1.310193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617476 3.6676431 2.3316395 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 227.7640989196 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt1_chair_opt_freeze_partd.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.615241368 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 0.000349037 0.000003752 0.000116894 2 1 0.000001343 -0.000006309 -0.000009531 3 6 -0.002456039 -0.001826527 -0.010632664 4 1 -0.000006077 0.000004332 -0.000037879 5 1 -0.000006362 -0.000003173 -0.000072100 6 6 -0.002472809 -0.001641372 -0.011106958 7 1 -0.000005715 -0.000002446 0.000047293 8 1 0.000012424 0.000024794 0.000111724 9 6 0.000194766 -0.000023989 -0.000227809 10 1 0.000014457 0.000005697 0.000006234 11 6 0.002264306 0.001702060 0.011059613 12 1 -0.000008300 -0.000031603 -0.000021694 13 1 -0.000029926 -0.000012819 -0.000022093 14 6 0.002138801 0.001785228 0.010787093 15 1 0.000017790 0.000029842 0.000012847 16 1 -0.000007695 -0.000007468 -0.000010969 ------------------------------------------------------------------- Cartesian Forces: Max 0.011106958 RMS 0.003257397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011208134 RMS 0.001683933 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 0.00791 0.01524 0.01791 0.02377 Eigenvalues --- 0.02414 0.03566 0.04672 0.06020 0.06105 Eigenvalues --- 0.06213 0.06348 0.06739 0.07183 0.07292 Eigenvalues --- 0.07920 0.07991 0.07995 0.08308 0.08368 Eigenvalues --- 0.08961 0.09375 0.11170 0.13941 0.15174 Eigenvalues --- 0.15475 0.16911 0.22055 0.36484 0.36484 Eigenvalues --- 0.36695 0.36696 0.36701 0.36702 0.36866 Eigenvalues --- 0.36866 0.36867 0.36868 0.44550 0.48156 Eigenvalues --- 0.48860 0.48885 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 0.62215 -0.60967 0.11286 0.11278 -0.11109 A12 R2 R12 R11 R3 1 -0.11102 0.09016 0.09013 -0.08974 -0.08971 RFO step: Lambda0=3.962974690D-07 Lambda=-6.93025768D-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)= 0.03287442 RMS(Int)= 0.00120099 Iteration 2 RMS(Cart)= 0.00159621 RMS(Int)= 0.00018846 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00018846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 0.00000 0.00014 0.00014 2.03346 R2 2.61039 -0.00003 0.00000 0.00198 0.00198 2.61237 R3 2.61021 0.00001 0.00000 0.00331 0.00331 2.61353 R4 2.03008 -0.00001 0.00000 0.00055 0.00055 2.03063 R5 2.02749 0.00001 0.00000 0.00015 0.00015 2.02764 R6 4.15740 -0.01129 0.00000 -0.21006 -0.21005 3.94735 R7 2.02999 0.00002 0.00000 0.00062 0.00062 2.03061 R8 2.02747 0.00001 0.00000 0.00021 0.00021 2.02768 R9 4.15740 -0.01129 0.00000 -0.20440 -0.20441 3.95299 R10 2.03332 0.00000 0.00000 0.00014 0.00014 2.03346 R11 2.61039 -0.00003 0.00000 0.00326 0.00326 2.61365 R12 2.61021 0.00001 0.00000 0.00203 0.00203 2.61225 R13 2.03008 -0.00001 0.00000 0.00056 0.00056 2.03064 R14 2.02749 0.00001 0.00000 0.00020 0.00020 2.02769 R15 2.02999 0.00002 0.00000 0.00060 0.00060 2.03059 R16 2.02747 0.00001 0.00000 0.00016 0.00016 2.02763 A1 2.06124 0.00000 0.00000 0.00277 0.00271 2.06395 A2 2.06130 0.00001 0.00000 0.00292 0.00285 2.06415 A3 2.12889 -0.00001 0.00000 -0.01491 -0.01548 2.11340 A4 2.09479 0.00000 0.00000 -0.00746 -0.00770 2.08710 A5 2.09022 0.00001 0.00000 -0.00557 -0.00614 2.08409 A6 1.73858 0.00003 0.00000 0.01978 0.02001 1.75858 A7 2.00722 0.00000 0.00000 -0.00631 -0.00658 2.00063 A8 1.73103 -0.00002 0.00000 0.00765 0.00759 1.73863 A9 1.63990 -0.00004 0.00000 0.01541 0.01542 1.65532 A10 2.09514 -0.00001 0.00000 -0.00732 -0.00757 2.08757 A11 2.09038 0.00000 0.00000 -0.00625 -0.00683 2.08355 A12 1.73904 -0.00001 0.00000 0.01860 0.01881 1.75785 A13 2.00711 0.00000 0.00000 -0.00650 -0.00682 2.00029 A14 1.73087 0.00002 0.00000 0.00872 0.00867 1.73954 A15 1.63866 0.00001 0.00000 0.01731 0.01733 1.65598 A16 2.06124 0.00000 0.00000 0.00293 0.00286 2.06411 A17 2.06130 0.00001 0.00000 0.00276 0.00269 2.06399 A18 2.12889 -0.00001 0.00000 -0.01491 -0.01548 2.11340 A19 1.73858 0.00003 0.00000 0.01885 0.01905 1.75763 A20 1.73103 -0.00002 0.00000 0.00858 0.00852 1.73955 A21 1.63990 -0.00004 0.00000 0.01675 0.01677 1.65668 A22 2.09479 0.00000 0.00000 -0.00720 -0.00744 2.08735 A23 2.09022 0.00001 0.00000 -0.00617 -0.00674 2.08348 A24 2.00722 0.00000 0.00000 -0.00655 -0.00686 2.00035 A25 1.73904 -0.00001 0.00000 0.01954 0.01976 1.75880 A26 1.73087 0.00002 0.00000 0.00780 0.00774 1.73862 A27 1.63866 0.00001 0.00000 0.01596 0.01597 1.65463 A28 2.09514 -0.00001 0.00000 -0.00758 -0.00782 2.08731 A29 2.09038 0.00000 0.00000 -0.00565 -0.00623 2.08415 A30 2.00711 0.00000 0.00000 -0.00625 -0.00654 2.00057 D1 -0.25114 0.00000 0.00000 -0.02667 -0.02660 -0.27773 D2 -2.92548 -0.00004 0.00000 0.02170 0.02165 -2.90383 D3 1.60844 -0.00001 0.00000 -0.00711 -0.00713 1.60131 D4 -3.11943 0.00001 0.00000 0.01158 0.01156 -3.10787 D5 0.48941 -0.00002 0.00000 0.05995 0.05980 0.54921 D6 -1.25986 0.00001 0.00000 0.03114 0.03103 -1.22883 D7 0.25162 -0.00001 0.00000 0.02605 0.02597 0.27759 D8 2.92688 -0.00002 0.00000 -0.02424 -0.02417 2.90271 D9 -1.60819 -0.00001 0.00000 0.00592 0.00592 -1.60226 D10 3.11990 -0.00002 0.00000 -0.01222 -0.01221 3.10769 D11 -0.48801 -0.00003 0.00000 -0.06251 -0.06235 -0.55037 D12 1.26010 -0.00003 0.00000 -0.03236 -0.03226 1.22784 D13 0.95994 0.00000 0.00000 0.00428 0.00415 0.96409 D14 3.10333 0.00000 0.00000 0.00454 0.00450 3.10783 D15 -1.15342 0.00001 0.00000 0.00275 0.00260 -1.15082 D16 3.10288 0.00001 0.00000 0.00469 0.00466 3.10753 D17 -1.03692 0.00001 0.00000 0.00495 0.00501 -1.03191 D18 0.98951 0.00001 0.00000 0.00315 0.00311 0.99262 D19 -1.15348 -0.00001 0.00000 0.00272 0.00258 -1.15089 D20 0.98992 -0.00001 0.00000 0.00298 0.00293 0.99285 D21 3.01635 0.00000 0.00000 0.00119 0.00104 3.01738 D22 -0.95994 0.00000 0.00000 -0.00247 -0.00234 -0.96228 D23 -3.10288 -0.00001 0.00000 -0.00316 -0.00312 -3.10599 D24 1.15348 0.00001 0.00000 -0.00136 -0.00123 1.15225 D25 -3.10333 0.00000 0.00000 -0.00301 -0.00296 -3.10629 D26 1.03692 -0.00001 0.00000 -0.00370 -0.00374 1.03318 D27 -0.98992 0.00001 0.00000 -0.00190 -0.00185 -0.99177 D28 1.15342 -0.00001 0.00000 -0.00138 -0.00125 1.15218 D29 -0.98951 -0.00001 0.00000 -0.00207 -0.00203 -0.99154 D30 -3.01635 0.00000 0.00000 -0.00027 -0.00014 -3.01648 D31 -1.60844 0.00001 0.00000 0.00604 0.00605 -1.60239 D32 0.25114 0.00000 0.00000 0.02619 0.02612 0.27725 D33 2.92548 0.00004 0.00000 -0.02362 -0.02356 2.90192 D34 1.25986 -0.00001 0.00000 -0.03223 -0.03213 1.22773 D35 3.11943 -0.00001 0.00000 -0.01208 -0.01207 3.10736 D36 -0.48941 0.00002 0.00000 -0.06190 -0.06174 -0.55115 D37 1.60819 0.00001 0.00000 -0.00698 -0.00699 1.60119 D38 -0.25162 0.00001 0.00000 -0.02652 -0.02645 -0.27806 D39 -2.92688 0.00002 0.00000 0.02232 0.02226 -2.90462 D40 -1.26010 0.00003 0.00000 0.03127 0.03116 -1.22894 D41 -3.11990 0.00002 0.00000 0.01173 0.01171 -3.10820 D42 0.48801 0.00003 0.00000 0.06056 0.06042 0.54843 Item Value Threshold Converged? Maximum Force 0.011286 0.000450 NO RMS Force 0.001702 0.000300 NO Maximum Displacement 0.103586 0.001800 NO RMS Displacement 0.034348 0.001200 NO Predicted change in Energy=-3.484977D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261817 -0.421273 1.359126 2 1 0 0.282408 -1.457788 1.647424 3 6 0 1.390683 0.116628 0.769743 4 1 0 2.326931 -0.405776 0.841966 5 1 0 1.479103 1.181790 0.675406 6 6 0 -0.966889 0.204437 1.251849 7 1 0 -1.834733 -0.250669 1.692741 8 1 0 -1.008633 1.274562 1.185346 9 6 0 -0.260938 0.421239 -1.359307 10 1 0 -0.280461 1.457713 -1.647825 11 6 0 -1.391454 -0.116308 -0.771176 12 1 0 -2.327383 0.406560 -0.844276 13 1 0 -1.480741 -1.181588 -0.678706 14 6 0 0.966720 -0.204722 -1.250224 15 1 0 1.835165 0.249887 -1.690425 16 1 0 1.008406 -1.274693 -1.181662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076059 0.000000 3 C 1.382407 2.115983 0.000000 4 H 2.128942 2.436302 1.074561 0.000000 5 H 2.125810 3.056839 1.072980 1.807462 0.000000 6 C 1.383018 2.116652 2.407963 3.374851 2.696365 7 H 2.129771 2.437514 3.374928 4.250567 3.750788 8 H 2.126052 3.057129 2.696341 3.750658 2.541156 9 C 2.893610 3.586976 2.711732 3.496659 2.783206 10 H 3.586978 4.435723 3.230459 4.058343 2.927389 11 C 2.713760 3.232802 3.188883 4.063546 3.466663 12 H 3.499178 4.061450 4.063636 5.016567 4.171301 13 H 2.786996 2.931870 3.468205 4.172852 4.022418 14 C 2.711548 3.230298 2.088846 2.503569 2.427551 15 H 3.496519 4.058133 2.503547 2.661716 2.567563 16 H 2.782324 2.926487 2.426910 2.566826 3.115215 6 7 8 9 10 6 C 0.000000 7 H 1.074551 0.000000 8 H 1.073002 1.807269 0.000000 9 C 2.713578 3.499040 2.786120 0.000000 10 H 3.232645 4.061245 2.930979 1.076059 0.000000 11 C 2.091831 2.507076 2.430853 1.383084 2.116687 12 H 2.507097 2.666666 2.571360 2.129711 2.437315 13 H 2.431491 2.572096 3.119334 2.126074 3.057086 14 C 3.188514 4.063408 3.467319 1.382342 2.115949 15 H 4.063317 5.016424 4.172194 2.129001 2.436500 16 H 3.465774 4.170642 4.021178 2.125788 3.056882 11 12 13 14 15 11 C 0.000000 12 H 1.074569 0.000000 13 H 1.073007 1.807326 0.000000 14 C 2.407963 3.374845 2.696473 0.000000 15 H 3.374935 4.250567 3.750724 1.074543 0.000000 16 H 2.696235 3.750724 2.541159 1.072975 1.807405 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 1.417616 -0.001226 -0.289148 2 1 0 1.800745 -0.001149 -1.294690 3 6 0 1.013712 1.202607 0.257384 4 1 0 1.317572 2.123704 -0.205144 5 1 0 0.838613 1.269256 1.313880 6 6 0 1.012291 -1.205355 0.257226 7 1 0 1.314805 -2.126862 -0.205342 8 1 0 0.838289 -1.271900 1.313932 9 6 0 -1.417616 0.002137 0.289147 10 1 0 -1.800746 0.003152 1.294688 11 6 0 -1.015292 -1.203072 -0.257229 12 1 0 -1.319989 -2.123698 0.205703 13 1 0 -0.842174 -1.270191 -1.314049 14 6 0 -1.010711 1.204887 -0.257380 15 1 0 -1.312386 2.126862 0.204785 16 1 0 -0.834726 1.270957 -1.313761 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5955861 3.9015225 2.4278920 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 230.5984979245 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt1_chair_opt_freeze_partd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000002 0.006516 -0.000212 Ang= -0.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.618533293 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 -0.000106541 -0.000964418 0.002967556 2 1 -0.000049782 0.000101711 -0.000114296 3 6 0.000556060 -0.000404093 -0.006777223 4 1 0.000550920 0.000221997 0.000426834 5 1 0.000514105 0.000369966 0.000991973 6 6 -0.002554087 -0.000613622 -0.005937389 7 1 -0.000301931 0.000170622 0.000546548 8 1 -0.000082551 0.000366758 0.000929473 9 6 -0.001254298 0.001015473 -0.002689965 10 1 -0.000002893 -0.000099795 0.000125134 11 6 0.000071319 0.000742501 0.006389259 12 1 -0.000501802 -0.000159385 -0.000375173 13 1 -0.000460138 -0.000338518 -0.000767967 14 6 0.003256928 0.000225877 0.006054453 15 1 0.000322329 -0.000236054 -0.000612560 16 1 0.000042361 -0.000399019 -0.001156658 ------------------------------------------------------------------- Cartesian Forces: Max 0.006777223 RMS 0.002059539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003701901 RMS 0.000825702 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 --- -0.04980 0.00816 0.01448 0.01858 0.02388 Eigenvalues --- 0.02438 0.03562 0.04608 0.06029 0.06151 Eigenvalues --- 0.06266 0.06329 0.06899 0.07166 0.07305 Eigenvalues --- 0.07842 0.07999 0.08008 0.08430 0.08450 Eigenvalues --- 0.09092 0.09406 0.11326 0.14187 0.14969 Eigenvalues --- 0.15310 0.16923 0.22067 0.36484 0.36484 Eigenvalues --- 0.36695 0.36697 0.36701 0.36704 0.36866 Eigenvalues --- 0.36866 0.36868 0.36869 0.44417 0.48009 Eigenvalues --- 0.48863 0.49005 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 -0.62172 0.61158 -0.11264 -0.11254 0.11054 A12 R2 R12 R11 R3 1 0.11046 -0.09039 -0.09036 0.08974 0.08970 RFO step: Lambda0=7.240067160D-09 Lambda=-1.61058866D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01990019 RMS(Int)= 0.00036911 Iteration 2 RMS(Cart)= 0.00026751 RMS(Int)= 0.00026382 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03346 -0.00013 0.00000 -0.00055 -0.00055 2.03291 R2 2.61237 0.00293 0.00000 0.01185 0.01185 2.62422 R3 2.61353 0.00218 0.00000 0.01084 0.01084 2.62437 R4 2.03063 0.00040 0.00000 0.00238 0.00238 2.03300 R5 2.02764 0.00032 0.00000 0.00166 0.00166 2.02929 R6 3.94735 -0.00345 0.00000 -0.14483 -0.14483 3.80252 R7 2.03061 0.00040 0.00000 0.00235 0.00235 2.03295 R8 2.02768 0.00031 0.00000 0.00167 0.00167 2.02935 R9 3.95299 -0.00370 0.00000 -0.14713 -0.14713 3.80586 R10 2.03346 -0.00013 0.00000 -0.00055 -0.00055 2.03291 R11 2.61365 0.00215 0.00000 0.01073 0.01073 2.62438 R12 2.61225 0.00296 0.00000 0.01196 0.01195 2.62420 R13 2.03064 0.00039 0.00000 0.00232 0.00232 2.03296 R14 2.02769 0.00031 0.00000 0.00166 0.00166 2.02934 R15 2.03059 0.00041 0.00000 0.00240 0.00240 2.03300 R16 2.02763 0.00033 0.00000 0.00167 0.00167 2.02930 A1 2.06395 -0.00009 0.00000 -0.00130 -0.00139 2.06256 A2 2.06415 -0.00014 0.00000 -0.00188 -0.00196 2.06218 A3 2.11340 0.00016 0.00000 -0.00839 -0.00907 2.10434 A4 2.08710 0.00011 0.00000 -0.00623 -0.00663 2.08046 A5 2.08409 -0.00026 0.00000 -0.00917 -0.00998 2.07410 A6 1.75858 -0.00004 0.00000 0.01951 0.01963 1.77822 A7 2.00063 -0.00027 0.00000 -0.01294 -0.01350 1.98713 A8 1.73863 0.00025 0.00000 0.01276 0.01273 1.75135 A9 1.65532 0.00066 0.00000 0.02479 0.02486 1.68018 A10 2.08757 0.00002 0.00000 -0.00693 -0.00733 2.08024 A11 2.08355 -0.00018 0.00000 -0.00865 -0.00945 2.07411 A12 1.75785 0.00010 0.00000 0.01970 0.01983 1.77767 A13 2.00029 -0.00022 0.00000 -0.01234 -0.01288 1.98740 A14 1.73954 0.00021 0.00000 0.01226 0.01224 1.75178 A15 1.65598 0.00046 0.00000 0.02421 0.02426 1.68025 A16 2.06411 -0.00014 0.00000 -0.00187 -0.00195 2.06216 A17 2.06399 -0.00009 0.00000 -0.00131 -0.00140 2.06259 A18 2.11340 0.00016 0.00000 -0.00839 -0.00907 2.10434 A19 1.75763 0.00012 0.00000 0.01992 0.02004 1.77768 A20 1.73955 0.00019 0.00000 0.01219 0.01216 1.75172 A21 1.65668 0.00043 0.00000 0.02355 0.02360 1.68028 A22 2.08735 0.00003 0.00000 -0.00674 -0.00714 2.08021 A23 2.08348 -0.00018 0.00000 -0.00857 -0.00936 2.07412 A24 2.00035 -0.00022 0.00000 -0.01240 -0.01292 1.98743 A25 1.75880 -0.00006 0.00000 0.01929 0.01941 1.77821 A26 1.73862 0.00027 0.00000 0.01283 0.01280 1.75142 A27 1.65463 0.00069 0.00000 0.02545 0.02552 1.68015 A28 2.08731 0.00010 0.00000 -0.00642 -0.00683 2.08049 A29 2.08415 -0.00027 0.00000 -0.00924 -0.01007 2.07408 A30 2.00057 -0.00027 0.00000 -0.01289 -0.01347 1.98710 D1 -0.27773 -0.00047 0.00000 -0.03336 -0.03322 -0.31095 D2 -2.90383 0.00052 0.00000 0.03118 0.03100 -2.87283 D3 1.60131 -0.00015 0.00000 -0.00747 -0.00744 1.59388 D4 -3.10787 -0.00022 0.00000 0.00899 0.00905 -3.09882 D5 0.54921 0.00077 0.00000 0.07352 0.07328 0.62249 D6 -1.22883 0.00010 0.00000 0.03488 0.03484 -1.19399 D7 0.27759 0.00041 0.00000 0.03291 0.03276 0.31035 D8 2.90271 -0.00047 0.00000 -0.03046 -0.03030 2.87241 D9 -1.60226 0.00008 0.00000 0.00775 0.00772 -1.59455 D10 3.10769 0.00017 0.00000 -0.00934 -0.00940 3.09829 D11 -0.55037 -0.00071 0.00000 -0.07271 -0.07247 -0.62283 D12 1.22784 -0.00016 0.00000 -0.03450 -0.03445 1.19340 D13 0.96409 -0.00025 0.00000 -0.00569 -0.00579 0.95830 D14 3.10783 -0.00007 0.00000 -0.00198 -0.00202 3.10581 D15 -1.15082 -0.00014 0.00000 -0.00715 -0.00728 -1.15810 D16 3.10753 -0.00006 0.00000 -0.00174 -0.00177 3.10576 D17 -1.03191 0.00012 0.00000 0.00197 0.00199 -1.02992 D18 0.99262 0.00004 0.00000 -0.00320 -0.00327 0.98935 D19 -1.15089 -0.00015 0.00000 -0.00711 -0.00724 -1.15813 D20 0.99285 0.00003 0.00000 -0.00340 -0.00347 0.98938 D21 3.01738 -0.00004 0.00000 -0.00857 -0.00873 3.00865 D22 -0.96228 0.00015 0.00000 0.00463 0.00473 -0.95755 D23 -3.10599 0.00002 0.00000 0.00129 0.00131 -3.10468 D24 1.15225 0.00011 0.00000 0.00642 0.00656 1.15880 D25 -3.10629 0.00003 0.00000 0.00153 0.00156 -3.10473 D26 1.03318 -0.00011 0.00000 -0.00182 -0.00185 1.03133 D27 -0.99177 -0.00002 0.00000 0.00332 0.00339 -0.98838 D28 1.15218 0.00011 0.00000 0.00646 0.00660 1.15877 D29 -0.99154 -0.00003 0.00000 0.00312 0.00318 -0.98836 D30 -3.01648 0.00007 0.00000 0.00825 0.00842 -3.00806 D31 -1.60239 0.00010 0.00000 0.00787 0.00783 -1.59455 D32 0.27725 0.00042 0.00000 0.03315 0.03300 0.31026 D33 2.90192 -0.00043 0.00000 -0.02971 -0.02956 2.87236 D34 1.22773 -0.00015 0.00000 -0.03438 -0.03433 1.19340 D35 3.10736 0.00018 0.00000 -0.00910 -0.00916 3.09820 D36 -0.55115 -0.00068 0.00000 -0.07196 -0.07173 -0.62288 D37 1.60119 -0.00014 0.00000 -0.00735 -0.00732 1.59387 D38 -0.27806 -0.00046 0.00000 -0.03312 -0.03298 -0.31104 D39 -2.90462 0.00055 0.00000 0.03192 0.03175 -2.87287 D40 -1.22894 0.00011 0.00000 0.03499 0.03495 -1.19399 D41 -3.10820 -0.00021 0.00000 0.00922 0.00929 -3.09890 D42 0.54843 0.00081 0.00000 0.07427 0.07402 0.62245 Item Value Threshold Converged? Maximum Force 0.003702 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.072137 0.001800 NO RMS Displacement 0.019872 0.001200 NO Predicted change in Energy=-8.693802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259399 -0.418979 1.348751 2 1 0 0.280039 -1.454327 1.640137 3 6 0 1.385049 0.111224 0.732133 4 1 0 2.323750 -0.407317 0.817818 5 1 0 1.483167 1.178307 0.662325 6 6 0 -0.976786 0.199459 1.214486 7 1 0 -1.841403 -0.252161 1.668148 8 1 0 -1.017757 1.271775 1.173399 9 6 0 -0.259092 0.418967 -1.348813 10 1 0 -0.279801 1.454317 -1.640187 11 6 0 -1.385362 -0.111090 -0.733002 12 1 0 -2.323669 0.408045 -0.819113 13 1 0 -1.483867 -1.178186 -0.663518 14 6 0 0.976829 -0.199583 -1.213561 15 1 0 1.841930 0.251410 -1.666976 16 1 0 1.017574 -1.271863 -1.172025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075769 0.000000 3 C 1.388676 2.120488 0.000000 4 H 2.131565 2.439097 1.075818 0.000000 5 H 2.126055 3.055225 1.073856 1.801378 0.000000 6 C 1.388757 2.120329 2.412201 3.379210 2.704514 7 H 2.131481 2.438545 3.379077 4.253896 3.756419 8 H 2.126152 3.055118 2.704639 3.756522 2.554321 9 C 2.871904 3.568433 2.669877 3.471038 2.767081 10 H 3.568434 4.419746 3.194296 4.035585 2.913039 11 C 2.670904 3.195252 3.141850 4.031166 3.440631 12 H 3.472152 4.036785 4.031012 4.994283 4.156918 13 H 2.768500 2.914523 3.441090 4.157708 4.014251 14 C 2.669884 3.194290 2.012206 2.446191 2.381997 15 H 3.471085 4.035596 2.446246 2.615392 2.532487 16 H 2.767047 2.912989 2.381971 2.532392 3.095958 6 7 8 9 10 6 C 0.000000 7 H 1.075793 0.000000 8 H 1.073885 1.801540 0.000000 9 C 2.670912 3.472200 2.768467 0.000000 10 H 3.195250 4.036800 2.914476 1.075769 0.000000 11 C 2.013973 2.448142 2.383655 1.388765 2.120318 12 H 2.448087 2.618191 2.534076 2.131474 2.438493 13 H 2.383681 2.534171 3.097390 2.126170 3.055115 14 C 3.141856 4.031060 3.441053 1.388668 2.120499 15 H 4.031214 4.994354 4.157726 2.131571 2.439148 16 H 3.440595 4.156937 4.014185 2.126038 3.055228 11 12 13 14 15 11 C 0.000000 12 H 1.075796 0.000000 13 H 1.073883 1.801556 0.000000 14 C 2.412201 3.379067 2.704669 0.000000 15 H 3.379220 4.253895 3.756540 1.075816 0.000000 16 H 2.704484 3.756400 2.554322 1.073858 1.801361 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 1.409232 0.000273 -0.275723 2 1 0 1.803931 0.000292 -1.276468 3 6 0 0.972629 1.206111 0.256962 4 1 0 1.292462 2.127205 -0.197657 5 1 0 0.813944 1.277012 1.316659 6 6 0 0.973767 -1.206090 0.256915 7 1 0 1.294213 -2.126690 -0.198212 8 1 0 0.815453 -1.277308 1.316676 9 6 0 -1.409232 0.000032 0.275723 10 1 0 -1.803933 -0.000057 1.276467 11 6 0 -0.973552 -1.206257 -0.256927 12 1 0 -1.293785 -2.126903 0.198264 13 1 0 -0.815257 -1.277472 -1.316689 14 6 0 -0.972844 1.205944 -0.256950 15 1 0 -1.292889 2.126992 0.197606 16 1 0 -0.814140 1.276849 -1.316646 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5925653 4.0584063 2.4802854 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 232.0622819679 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt1_chair_opt_freeze_partd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000013 0.004333 -0.000651 Ang= -0.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in 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) = -231.619284390 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 -0.000030407 -0.000898436 0.001521498 2 1 0.000009633 -0.000136777 -0.000051982 3 6 0.000121408 0.000641138 -0.000447862 4 1 -0.000007222 -0.000047334 0.000566517 5 1 0.000291276 0.000327491 0.000468152 6 6 0.000123051 0.000526685 -0.000174343 7 1 0.000183014 -0.000054141 0.000467120 8 1 -0.000092280 0.000300118 0.000445010 9 6 -0.000572690 0.000920771 -0.001398579 10 1 0.000042601 0.000134842 0.000041459 11 6 0.000144625 -0.000527141 0.000120705 12 1 -0.000011083 0.000042489 -0.000506057 13 1 -0.000280101 -0.000286394 -0.000368012 14 6 0.000240779 -0.000663873 0.000372948 15 1 -0.000222994 0.000061105 -0.000515711 16 1 0.000060391 -0.000340541 -0.000540863 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521498 RMS 0.000473678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001463969 RMS 0.000328137 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 --- -0.04948 0.00832 0.01440 0.01971 0.02401 Eigenvalues --- 0.02483 0.03553 0.04527 0.06023 0.06160 Eigenvalues --- 0.06218 0.06405 0.07044 0.07096 0.07285 Eigenvalues --- 0.07744 0.08007 0.08016 0.08449 0.08551 Eigenvalues --- 0.09243 0.09590 0.11507 0.14510 0.14758 Eigenvalues --- 0.15118 0.16981 0.22075 0.36484 0.36485 Eigenvalues --- 0.36695 0.36697 0.36701 0.36704 0.36866 Eigenvalues --- 0.36866 0.36868 0.36872 0.44355 0.47935 Eigenvalues --- 0.48862 0.48998 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 -0.62032 0.61568 -0.11245 -0.11232 0.10943 A12 R2 R12 R11 R3 1 0.10932 -0.09064 -0.09061 0.08971 0.08968 RFO step: Lambda0=2.506184564D-07 Lambda=-8.29193108D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00494363 RMS(Int)= 0.00000464 Iteration 2 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03291 0.00012 0.00000 0.00032 0.00032 2.03322 R2 2.62422 0.00065 0.00000 0.00067 0.00067 2.62489 R3 2.62437 0.00036 0.00000 0.00054 0.00054 2.62491 R4 2.03300 0.00006 0.00000 0.00008 0.00008 2.03308 R5 2.02929 0.00032 0.00000 0.00079 0.00079 2.03009 R6 3.80252 0.00146 0.00000 0.01768 0.01768 3.82020 R7 2.03295 0.00007 0.00000 0.00011 0.00011 2.03307 R8 2.02935 0.00029 0.00000 0.00072 0.00072 2.03007 R9 3.80586 0.00146 0.00000 0.01401 0.01401 3.81987 R10 2.03291 0.00012 0.00000 0.00032 0.00032 2.03322 R11 2.62438 0.00035 0.00000 0.00053 0.00053 2.62491 R12 2.62420 0.00066 0.00000 0.00069 0.00069 2.62489 R13 2.03296 0.00007 0.00000 0.00011 0.00011 2.03307 R14 2.02934 0.00029 0.00000 0.00072 0.00072 2.03006 R15 2.03300 0.00006 0.00000 0.00008 0.00008 2.03308 R16 2.02930 0.00032 0.00000 0.00079 0.00079 2.03009 A1 2.06256 0.00014 0.00000 0.00032 0.00032 2.06288 A2 2.06218 0.00019 0.00000 0.00063 0.00063 2.06281 A3 2.10434 -0.00037 0.00000 -0.00161 -0.00161 2.10273 A4 2.08046 -0.00037 0.00000 -0.00345 -0.00345 2.07701 A5 2.07410 0.00006 0.00000 0.00075 0.00074 2.07485 A6 1.77822 0.00008 0.00000 0.00018 0.00018 1.77840 A7 1.98713 -0.00004 0.00000 -0.00072 -0.00073 1.98640 A8 1.75135 0.00031 0.00000 0.00319 0.00319 1.75455 A9 1.68018 0.00028 0.00000 0.00305 0.00304 1.68322 A10 2.08024 -0.00037 0.00000 -0.00329 -0.00329 2.07695 A11 2.07411 0.00009 0.00000 0.00086 0.00086 2.07496 A12 1.77767 0.00013 0.00000 0.00083 0.00083 1.77850 A13 1.98740 -0.00004 0.00000 -0.00088 -0.00089 1.98651 A14 1.75178 0.00027 0.00000 0.00257 0.00258 1.75436 A15 1.68025 0.00018 0.00000 0.00276 0.00276 1.68301 A16 2.06216 0.00019 0.00000 0.00065 0.00065 2.06281 A17 2.06259 0.00013 0.00000 0.00030 0.00030 2.06288 A18 2.10434 -0.00037 0.00000 -0.00161 -0.00161 2.10273 A19 1.77768 0.00013 0.00000 0.00082 0.00082 1.77850 A20 1.75172 0.00027 0.00000 0.00262 0.00263 1.75434 A21 1.68028 0.00018 0.00000 0.00275 0.00274 1.68302 A22 2.08021 -0.00037 0.00000 -0.00327 -0.00327 2.07694 A23 2.07412 0.00009 0.00000 0.00084 0.00084 2.07496 A24 1.98743 -0.00004 0.00000 -0.00090 -0.00091 1.98652 A25 1.77821 0.00008 0.00000 0.00019 0.00019 1.77840 A26 1.75142 0.00030 0.00000 0.00314 0.00314 1.75456 A27 1.68015 0.00028 0.00000 0.00306 0.00306 1.68321 A28 2.08049 -0.00037 0.00000 -0.00347 -0.00348 2.07701 A29 2.07408 0.00006 0.00000 0.00076 0.00076 2.07484 A30 1.98710 -0.00004 0.00000 -0.00070 -0.00071 1.98639 D1 -0.31095 -0.00035 0.00000 -0.00398 -0.00398 -0.31493 D2 -2.87283 0.00032 0.00000 0.00261 0.00261 -2.87022 D3 1.59388 -0.00008 0.00000 -0.00141 -0.00141 1.59247 D4 -3.09882 -0.00025 0.00000 -0.00204 -0.00204 -3.10085 D5 0.62249 0.00042 0.00000 0.00456 0.00455 0.62704 D6 -1.19399 0.00002 0.00000 0.00054 0.00053 -1.19346 D7 0.31035 0.00032 0.00000 0.00435 0.00435 0.31470 D8 2.87241 -0.00027 0.00000 -0.00209 -0.00209 2.87032 D9 -1.59455 0.00005 0.00000 0.00203 0.00203 -1.59251 D10 3.09829 0.00021 0.00000 0.00235 0.00234 3.10064 D11 -0.62283 -0.00038 0.00000 -0.00409 -0.00409 -0.62692 D12 1.19340 -0.00005 0.00000 0.00003 0.00003 1.19343 D13 0.95830 0.00031 0.00000 0.00106 0.00106 0.95936 D14 3.10581 0.00005 0.00000 -0.00147 -0.00147 3.10434 D15 -1.15810 0.00015 0.00000 -0.00075 -0.00075 -1.15885 D16 3.10576 0.00005 0.00000 -0.00143 -0.00143 3.10433 D17 -1.02992 -0.00021 0.00000 -0.00396 -0.00396 -1.03388 D18 0.98935 -0.00012 0.00000 -0.00324 -0.00324 0.98611 D19 -1.15813 0.00015 0.00000 -0.00073 -0.00073 -1.15886 D20 0.98938 -0.00012 0.00000 -0.00326 -0.00326 0.98612 D21 3.00865 -0.00002 0.00000 -0.00254 -0.00254 3.00611 D22 -0.95755 -0.00033 0.00000 -0.00167 -0.00167 -0.95922 D23 -3.10468 -0.00008 0.00000 0.00061 0.00061 -3.10407 D24 1.15880 -0.00014 0.00000 0.00029 0.00029 1.15909 D25 -3.10473 -0.00008 0.00000 0.00065 0.00065 -3.10408 D26 1.03133 0.00017 0.00000 0.00292 0.00292 1.03425 D27 -0.98838 0.00011 0.00000 0.00260 0.00260 -0.98577 D28 1.15877 -0.00014 0.00000 0.00031 0.00031 1.15909 D29 -0.98836 0.00011 0.00000 0.00259 0.00259 -0.98577 D30 -3.00806 0.00004 0.00000 0.00227 0.00227 -3.00579 D31 -1.59455 0.00005 0.00000 0.00203 0.00204 -1.59252 D32 0.31026 0.00032 0.00000 0.00442 0.00441 0.31467 D33 2.87236 -0.00027 0.00000 -0.00206 -0.00206 2.87030 D34 1.19340 -0.00005 0.00000 0.00002 0.00003 1.19342 D35 3.09820 0.00021 0.00000 0.00241 0.00240 3.10061 D36 -0.62288 -0.00038 0.00000 -0.00407 -0.00407 -0.62694 D37 1.59387 -0.00008 0.00000 -0.00141 -0.00141 1.59246 D38 -0.31104 -0.00035 0.00000 -0.00392 -0.00391 -0.31496 D39 -2.87287 0.00032 0.00000 0.00264 0.00264 -2.87023 D40 -1.19399 0.00002 0.00000 0.00053 0.00053 -1.19346 D41 -3.09890 -0.00025 0.00000 -0.00198 -0.00197 -3.10088 D42 0.62245 0.00042 0.00000 0.00458 0.00458 0.62703 Item Value Threshold Converged? Maximum Force 0.001464 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.015938 0.001800 NO RMS Displacement 0.004944 0.001200 NO Predicted change in Energy=-4.135894D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.260314 -0.418713 1.353813 2 1 0 0.280770 -1.454483 1.644331 3 6 0 1.385812 0.112129 0.736665 4 1 0 2.323712 -0.407286 0.826252 5 1 0 1.485880 1.179630 0.669587 6 6 0 -0.975676 0.200401 1.217939 7 1 0 -1.838568 -0.251858 1.674381 8 1 0 -1.017315 1.273173 1.179596 9 6 0 -0.260265 0.418711 -1.353823 10 1 0 -0.280738 1.454481 -1.644340 11 6 0 -1.385774 -0.112042 -0.736595 12 1 0 -2.323555 0.407609 -0.825980 13 1 0 -1.485981 -1.179506 -0.669353 14 6 0 0.975678 -0.200489 -1.218016 15 1 0 1.838583 0.251529 -1.674688 16 1 0 1.017123 -1.273286 -1.179768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075936 0.000000 3 C 1.389033 2.121143 0.000000 4 H 2.129804 2.437106 1.075860 0.000000 5 H 2.127176 3.056299 1.074277 1.801335 0.000000 6 C 1.389041 2.121110 2.411648 3.377672 2.705335 7 H 2.129767 2.436966 3.377636 4.250654 3.756424 8 H 2.127244 3.056323 2.705408 3.756496 2.556335 9 C 2.881593 3.576381 2.678377 3.480221 2.778886 10 H 3.576382 4.426366 3.201325 4.043904 2.924164 11 C 2.678331 3.201300 3.146814 4.036081 3.448501 12 H 3.480040 4.043801 4.035910 4.999101 4.164676 13 H 2.778768 2.924065 3.448536 4.164963 4.023709 14 C 2.678371 3.201316 2.021564 2.457436 2.393341 15 H 3.480226 4.043902 2.457449 2.631366 2.545858 16 H 2.778864 2.924137 2.393328 2.545829 3.107513 6 7 8 9 10 6 C 0.000000 7 H 1.075853 0.000000 8 H 1.074264 1.801385 0.000000 9 C 2.678327 3.480047 2.778749 0.000000 10 H 3.201296 4.043802 2.924044 1.075936 0.000000 11 C 2.021387 2.457108 2.392984 1.389043 2.121108 12 H 2.457095 2.630953 2.545152 2.129767 2.436956 13 H 2.392995 2.545179 3.107072 2.127246 3.056320 14 C 3.146804 4.035912 3.448514 1.389031 2.121145 15 H 4.036082 4.999110 4.164955 2.129804 2.437116 16 H 3.448478 4.164667 4.023679 2.127174 3.056302 11 12 13 14 15 11 C 0.000000 12 H 1.075853 0.000000 13 H 1.074263 1.801387 0.000000 14 C 2.411648 3.377634 2.705415 0.000000 15 H 3.377674 4.250654 3.756499 1.075860 0.000000 16 H 2.705329 3.756422 2.556335 1.074278 1.801334 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 1.413858 -0.000036 -0.277308 2 1 0 1.806035 -0.000055 -1.279223 3 6 0 0.977691 1.205790 0.256690 4 1 0 1.300617 2.125314 -0.199017 5 1 0 0.823796 1.278057 1.317428 6 6 0 0.977533 -1.205858 0.256594 7 1 0 1.300210 -2.125340 -0.199358 8 1 0 0.823490 -1.278277 1.317287 9 6 0 -1.413858 0.000066 0.277308 10 1 0 -1.806038 0.000069 1.279222 11 6 0 -0.977625 -1.205789 -0.256596 12 1 0 -1.300353 -2.125245 0.199372 13 1 0 -0.823600 -1.278227 -1.317289 14 6 0 -0.977599 1.205858 -0.256688 15 1 0 -1.300472 2.125408 0.199004 16 1 0 -0.823683 1.278108 -1.317425 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930420 4.0288889 2.4702850 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 231.7344536551 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt1_chair_opt_freeze_partd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000635 0.000063 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) = -231.619320413 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 -0.000075822 -0.000234107 -0.000333504 2 1 -0.000001425 0.000049883 -0.000033521 3 6 0.000224399 0.000137394 -0.000086700 4 1 0.000105245 -0.000024959 0.000034948 5 1 -0.000037412 -0.000022747 -0.000075851 6 6 -0.000233466 0.000144842 -0.000020436 7 1 -0.000088231 -0.000003998 0.000090819 8 1 0.000009983 -0.000017047 -0.000056277 9 6 0.000074692 0.000234165 0.000333788 10 1 0.000009164 -0.000050129 0.000031997 11 6 -0.000215352 -0.000126030 0.000112681 12 1 -0.000116536 0.000010902 -0.000050259 13 1 0.000032416 0.000014780 0.000048482 14 6 0.000230816 -0.000156433 -0.000006818 15 1 0.000084812 0.000018546 -0.000072593 16 1 -0.000003282 0.000024937 0.000083243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333788 RMS 0.000123883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259820 RMS 0.000088003 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 0.01451 0.01952 0.02401 Eigenvalues --- 0.02402 0.03558 0.04526 0.06034 0.06154 Eigenvalues --- 0.06172 0.06228 0.07042 0.07113 0.07295 Eigenvalues --- 0.07734 0.07998 0.08006 0.08358 0.08554 Eigenvalues --- 0.09252 0.10467 0.11522 0.14744 0.15105 Eigenvalues --- 0.15451 0.16974 0.22075 0.36484 0.36495 Eigenvalues --- 0.36695 0.36698 0.36701 0.36709 0.36866 Eigenvalues --- 0.36866 0.36868 0.36896 0.44387 0.47942 Eigenvalues --- 0.48861 0.48899 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 -0.62142 0.61451 -0.11355 -0.11343 0.10817 A12 R11 R3 R2 R12 1 0.10806 0.09091 0.09088 -0.08942 -0.08938 RFO step: Lambda0=2.129792419D-10 Lambda=-4.08676844D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083846 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 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R2 2.62489 0.00025 0.00000 0.00051 0.00051 2.62540 R3 2.62491 0.00026 0.00000 0.00047 0.00046 2.62537 R4 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R5 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R6 3.82020 -0.00025 0.00000 -0.00160 -0.00160 3.81860 R7 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R8 2.03007 -0.00002 0.00000 -0.00004 -0.00004 2.03003 R9 3.81987 -0.00023 0.00000 -0.00121 -0.00121 3.81866 R10 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R11 2.62491 0.00026 0.00000 0.00046 0.00046 2.62537 R12 2.62489 0.00025 0.00000 0.00051 0.00051 2.62540 R13 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R14 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R15 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R16 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 A1 2.06288 -0.00005 0.00000 -0.00026 -0.00026 2.06261 A2 2.06281 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A3 2.10273 0.00013 0.00000 0.00090 0.00090 2.10363 A4 2.07701 0.00006 0.00000 0.00004 0.00004 2.07705 A5 2.07485 -0.00002 0.00000 0.00018 0.00018 2.07502 A6 1.77840 -0.00007 0.00000 -0.00084 -0.00084 1.77756 A7 1.98640 0.00000 0.00000 0.00004 0.00004 1.98644 A8 1.75455 0.00001 0.00000 0.00047 0.00047 1.75502 A9 1.68322 0.00001 0.00000 -0.00006 -0.00006 1.68316 A10 2.07695 0.00006 0.00000 0.00014 0.00014 2.07709 A11 2.07496 -0.00003 0.00000 0.00007 0.00007 2.07503 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 1.75436 0.00003 0.00000 0.00061 0.00061 1.75497 A15 1.68301 0.00003 0.00000 0.00013 0.00013 1.68314 A16 2.06281 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A17 2.06288 -0.00005 0.00000 -0.00027 -0.00027 2.06261 A18 2.10273 0.00013 0.00000 0.00090 0.00090 2.10363 A19 1.77850 -0.00008 0.00000 -0.00098 -0.00098 1.77752 A20 1.75434 0.00003 0.00000 0.00062 0.00062 1.75497 A21 1.68302 0.00003 0.00000 0.00012 0.00012 1.68314 A22 2.07694 0.00006 0.00000 0.00014 0.00014 2.07709 A23 2.07496 -0.00003 0.00000 0.00006 0.00006 2.07503 A24 1.98652 -0.00001 0.00000 -0.00005 -0.00005 1.98647 A25 1.77840 -0.00007 0.00000 -0.00084 -0.00084 1.77756 A26 1.75456 0.00001 0.00000 0.00046 0.00046 1.75502 A27 1.68321 0.00001 0.00000 -0.00005 -0.00005 1.68315 A28 2.07701 0.00006 0.00000 0.00004 0.00004 2.07705 A29 2.07484 -0.00002 0.00000 0.00018 0.00018 2.07502 A30 1.98639 0.00000 0.00000 0.00004 0.00004 1.98644 D1 -0.31493 0.00002 0.00000 -0.00012 -0.00012 -0.31505 D2 -2.87022 -0.00004 0.00000 -0.00061 -0.00061 -2.87083 D3 1.59247 0.00001 0.00000 -0.00008 -0.00008 1.59239 D4 -3.10085 -0.00008 0.00000 -0.00137 -0.00137 -3.10222 D5 0.62704 -0.00014 0.00000 -0.00186 -0.00186 0.62518 D6 -1.19346 -0.00009 0.00000 -0.00133 -0.00133 -1.19478 D7 0.31470 -0.00001 0.00000 0.00033 0.00033 0.31503 D8 2.87032 0.00002 0.00000 0.00062 0.00062 2.87094 D9 -1.59251 -0.00001 0.00000 0.00018 0.00018 -1.59233 D10 3.10064 0.00009 0.00000 0.00157 0.00157 3.10221 D11 -0.62692 0.00012 0.00000 0.00186 0.00186 -0.62507 D12 1.19343 0.00009 0.00000 0.00142 0.00142 1.19485 D13 0.95936 -0.00008 0.00000 -0.00041 -0.00041 0.95895 D14 3.10434 -0.00004 0.00000 -0.00049 -0.00049 3.10385 D15 -1.15885 -0.00004 0.00000 -0.00036 -0.00036 -1.15922 D16 3.10433 -0.00004 0.00000 -0.00048 -0.00048 3.10384 D17 -1.03388 0.00000 0.00000 -0.00057 -0.00057 -1.03445 D18 0.98611 0.00000 0.00000 -0.00044 -0.00044 0.98567 D19 -1.15886 -0.00004 0.00000 -0.00036 -0.00036 -1.15922 D20 0.98612 0.00000 0.00000 -0.00044 -0.00044 0.98567 D21 3.00611 0.00000 0.00000 -0.00031 -0.00031 3.00580 D22 -0.95922 0.00008 0.00000 0.00010 0.00011 -0.95911 D23 -3.10407 0.00004 0.00000 0.00007 0.00007 -3.10400 D24 1.15909 0.00004 0.00000 -0.00005 -0.00005 1.15905 D25 -3.10408 0.00004 0.00000 0.00008 0.00008 -3.10400 D26 1.03425 0.00000 0.00000 0.00004 0.00004 1.03429 D27 -0.98577 -0.00001 0.00000 -0.00007 -0.00007 -0.98585 D28 1.15909 0.00004 0.00000 -0.00004 -0.00004 1.15904 D29 -0.98577 -0.00001 0.00000 -0.00008 -0.00008 -0.98585 D30 -3.00579 -0.00001 0.00000 -0.00019 -0.00019 -3.00598 D31 -1.59252 -0.00001 0.00000 0.00018 0.00018 -1.59233 D32 0.31467 0.00000 0.00000 0.00035 0.00035 0.31502 D33 2.87030 0.00002 0.00000 0.00063 0.00063 2.87093 D34 1.19342 0.00009 0.00000 0.00142 0.00142 1.19484 D35 3.10061 0.00009 0.00000 0.00160 0.00160 3.10220 D36 -0.62694 0.00012 0.00000 0.00187 0.00187 -0.62507 D37 1.59246 0.00001 0.00000 -0.00007 -0.00007 1.59239 D38 -0.31496 0.00002 0.00000 -0.00010 -0.00010 -0.31505 D39 -2.87023 -0.00003 0.00000 -0.00060 -0.00060 -2.87083 D40 -1.19346 -0.00009 0.00000 -0.00133 -0.00133 -1.19478 D41 -3.10088 -0.00008 0.00000 -0.00135 -0.00135 -3.10223 D42 0.62703 -0.00014 0.00000 -0.00185 -0.00185 0.62518 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.003310 0.001800 NO RMS Displacement 0.000838 0.001200 YES Predicted change in Energy=-2.044276D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259987 -0.418686 1.352432 2 1 0 0.280330 -1.454474 1.642614 3 6 0 1.386246 0.112221 0.736119 4 1 0 2.324167 -0.407337 0.826366 5 1 0 1.486422 1.179667 0.668756 6 6 0 -0.976268 0.200698 1.217687 7 1 0 -1.838997 -0.251401 1.674943 8 1 0 -1.017849 1.273445 1.179114 9 6 0 -0.260026 0.418687 -1.352424 10 1 0 -0.280463 1.454479 -1.642588 11 6 0 -1.386238 -0.112296 -0.736124 12 1 0 -2.324203 0.407187 -0.826330 13 1 0 -1.486295 -1.179742 -0.668684 14 6 0 0.976283 -0.200624 -1.217687 15 1 0 1.838960 0.251554 -1.674965 16 1 0 1.017943 -1.273378 -1.179231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389303 2.121160 0.000000 4 H 2.130191 2.437217 1.076002 0.000000 5 H 2.127507 3.056429 1.074251 1.801455 0.000000 6 C 1.389287 2.121131 2.412719 3.378714 2.706390 7 H 2.130195 2.437207 3.378729 4.251627 3.757496 8 H 2.127490 3.056411 2.706356 3.757464 2.557466 9 C 2.878863 3.573650 2.676966 3.479583 2.777470 10 H 3.573651 4.423692 3.199660 4.043042 2.922279 11 C 2.676938 3.199576 3.147153 4.036772 3.448917 12 H 3.479527 4.042902 4.036791 5.000219 4.165678 13 H 2.777340 2.922078 3.448787 4.165502 4.024004 14 C 2.676965 3.199659 2.020717 2.457167 2.392512 15 H 3.479585 4.043043 2.457170 2.631771 2.545330 16 H 2.777465 2.922273 2.392508 2.545322 3.106760 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074245 1.801467 0.000000 9 C 2.676938 3.479529 2.777336 0.000000 10 H 3.199576 4.042903 2.922074 1.075861 0.000000 11 C 2.020747 2.457150 2.392514 1.389288 2.121131 12 H 2.457147 2.631640 2.545342 2.130196 2.437205 13 H 2.392518 2.545350 3.106755 2.127490 3.056410 14 C 3.147152 4.036792 3.448783 1.389303 2.121160 15 H 4.036773 5.000222 4.165500 2.130190 2.437218 16 H 3.448912 4.165676 4.023997 2.127507 3.056430 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074245 1.801468 0.000000 14 C 2.412719 3.378728 2.706357 0.000000 15 H 3.378715 4.251627 3.757464 1.076002 0.000000 16 H 2.706389 3.757496 2.557467 1.074251 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 1.412414 -0.000023 -0.277577 2 1 0 1.804137 -0.000072 -1.279591 3 6 0 0.977222 1.206364 0.256652 4 1 0 1.300731 2.125792 -0.199169 5 1 0 0.823187 1.278789 1.317333 6 6 0 0.977209 -1.206355 0.256726 7 1 0 1.300676 -2.125835 -0.199018 8 1 0 0.823071 -1.278677 1.317393 9 6 0 -1.412414 -0.000013 0.277577 10 1 0 -1.804137 -0.000061 1.279591 11 6 0 -0.977217 -1.206348 -0.256727 12 1 0 -1.300688 -2.125826 0.199021 13 1 0 -0.823085 -1.278673 -1.317393 14 6 0 -0.977213 1.206370 -0.256652 15 1 0 -1.300720 2.125801 0.199167 16 1 0 -0.823173 1.278793 -1.317332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895910 4.0334790 2.4711684 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 231.7452049674 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt1_chair_opt_freeze_partd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000057 -0.000017 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) = -231.619322326 A.U. after 9 cycles NFock= 9 Conv=0.98D-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 0.000000428 -0.000019334 0.000021093 2 1 0.000000982 -0.000000089 -0.000005067 3 6 -0.000054913 -0.000003895 -0.000029640 4 1 -0.000010744 0.000002988 0.000020876 5 1 -0.000027314 -0.000005561 -0.000002478 6 6 0.000043949 -0.000010310 -0.000039745 7 1 0.000019288 0.000002399 0.000016969 8 1 0.000021042 -0.000004332 -0.000011226 9 6 -0.000007658 0.000019588 -0.000019618 10 1 0.000003068 -0.000000056 0.000004265 11 6 0.000057026 0.000006956 0.000019011 12 1 0.000010845 -0.000003643 -0.000023356 13 1 0.000024023 0.000002541 0.000002367 14 6 -0.000038031 0.000006974 0.000048737 15 1 -0.000018169 -0.000001797 -0.000014739 16 1 -0.000023821 0.000007573 0.000012551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057026 RMS 0.000021386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072278 RMS 0.000020516 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 0.01171 0.02121 0.02402 Eigenvalues --- 0.02500 0.03557 0.04528 0.05167 0.06037 Eigenvalues --- 0.06167 0.06230 0.07046 0.07106 0.07318 Eigenvalues --- 0.07737 0.07992 0.08000 0.08348 0.08548 Eigenvalues --- 0.09248 0.10265 0.11517 0.14752 0.15111 Eigenvalues --- 0.16402 0.16975 0.22075 0.36484 0.36492 Eigenvalues --- 0.36695 0.36698 0.36701 0.36758 0.36866 Eigenvalues --- 0.36866 0.36868 0.36890 0.44377 0.47940 Eigenvalues --- 0.48863 0.49773 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 -0.62277 0.61354 -0.11190 -0.11178 0.11013 A12 R11 R3 R2 R12 1 0.11003 0.09099 0.09096 -0.08944 -0.08940 RFO step: Lambda0=1.631441510D-09 Lambda=-3.38609601D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040714 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 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R2 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R3 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R4 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R5 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R6 3.81860 -0.00002 0.00000 -0.00029 -0.00029 3.81832 R7 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81866 -0.00001 0.00000 -0.00049 -0.00049 3.81817 R10 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R11 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R12 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R13 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R14 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R15 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R16 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 A1 2.06261 0.00001 0.00000 0.00025 0.00025 2.06287 A2 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A3 2.10363 -0.00004 0.00000 -0.00051 -0.00051 2.10312 A4 2.07705 -0.00003 0.00000 -0.00011 -0.00011 2.07694 A5 2.07502 0.00001 0.00000 -0.00013 -0.00013 2.07490 A6 1.77756 0.00001 0.00000 0.00000 0.00000 1.77756 A7 1.98644 0.00001 0.00000 0.00015 0.00015 1.98658 A8 1.75502 0.00001 0.00000 0.00028 0.00028 1.75530 A9 1.68316 -0.00001 0.00000 -0.00011 -0.00011 1.68305 A10 2.07709 -0.00003 0.00000 -0.00008 -0.00008 2.07701 A11 2.07503 0.00001 0.00000 -0.00018 -0.00018 2.07485 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 1.75497 0.00002 0.00000 0.00031 0.00031 1.75528 A15 1.68314 -0.00001 0.00000 -0.00003 -0.00003 1.68311 A16 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A17 2.06261 0.00001 0.00000 0.00025 0.00025 2.06287 A18 2.10363 -0.00004 0.00000 -0.00051 -0.00051 2.10312 A19 1.77752 0.00001 0.00000 -0.00002 -0.00002 1.77749 A20 1.75497 0.00002 0.00000 0.00032 0.00032 1.75528 A21 1.68314 -0.00001 0.00000 -0.00003 -0.00003 1.68311 A22 2.07709 -0.00003 0.00000 -0.00007 -0.00007 2.07701 A23 2.07503 0.00001 0.00000 -0.00018 -0.00018 2.07485 A24 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A25 1.77756 0.00001 0.00000 0.00000 0.00000 1.77756 A26 1.75502 0.00001 0.00000 0.00028 0.00028 1.75530 A27 1.68315 -0.00001 0.00000 -0.00011 -0.00011 1.68305 A28 2.07705 -0.00003 0.00000 -0.00011 -0.00011 2.07694 A29 2.07502 0.00001 0.00000 -0.00012 -0.00012 2.07490 A30 1.98644 0.00001 0.00000 0.00015 0.00015 1.98658 D1 -0.31505 -0.00001 0.00000 -0.00036 -0.00036 -0.31541 D2 -2.87083 0.00000 0.00000 -0.00024 -0.00024 -2.87107 D3 1.59239 0.00001 0.00000 -0.00007 -0.00007 1.59233 D4 -3.10222 -0.00001 0.00000 -0.00048 -0.00048 -3.10271 D5 0.62518 0.00000 0.00000 -0.00036 -0.00036 0.62482 D6 -1.19478 0.00001 0.00000 -0.00019 -0.00019 -1.19497 D7 0.31503 0.00001 0.00000 0.00054 0.00054 0.31557 D8 2.87094 0.00000 0.00000 0.00033 0.00033 2.87127 D9 -1.59233 -0.00001 0.00000 0.00021 0.00021 -1.59212 D10 3.10221 0.00001 0.00000 0.00066 0.00066 3.10287 D11 -0.62507 0.00000 0.00000 0.00044 0.00044 -0.62462 D12 1.19485 -0.00001 0.00000 0.00033 0.00033 1.19517 D13 0.95895 0.00003 0.00000 0.00043 0.00043 0.95938 D14 3.10385 0.00001 0.00000 0.00041 0.00041 3.10426 D15 -1.15922 0.00002 0.00000 0.00060 0.00060 -1.15862 D16 3.10384 0.00001 0.00000 0.00041 0.00041 3.10426 D17 -1.03445 -0.00001 0.00000 0.00039 0.00039 -1.03405 D18 0.98567 0.00001 0.00000 0.00058 0.00058 0.98625 D19 -1.15922 0.00002 0.00000 0.00060 0.00060 -1.15862 D20 0.98567 0.00001 0.00000 0.00058 0.00058 0.98625 D21 3.00580 0.00002 0.00000 0.00076 0.00076 3.00656 D22 -0.95911 -0.00003 0.00000 -0.00071 -0.00071 -0.95982 D23 -3.10400 -0.00001 0.00000 -0.00074 -0.00074 -3.10474 D24 1.15905 -0.00002 0.00000 -0.00091 -0.00091 1.15813 D25 -3.10400 -0.00001 0.00000 -0.00073 -0.00073 -3.10474 D26 1.03429 0.00001 0.00000 -0.00076 -0.00076 1.03353 D27 -0.98585 -0.00001 0.00000 -0.00094 -0.00094 -0.98678 D28 1.15904 -0.00002 0.00000 -0.00091 -0.00091 1.15813 D29 -0.98585 -0.00001 0.00000 -0.00094 -0.00094 -0.98678 D30 -3.00598 -0.00002 0.00000 -0.00111 -0.00111 -3.00710 D31 -1.59233 -0.00001 0.00000 0.00022 0.00022 -1.59212 D32 0.31502 0.00001 0.00000 0.00055 0.00055 0.31558 D33 2.87093 0.00000 0.00000 0.00033 0.00033 2.87127 D34 1.19484 -0.00001 0.00000 0.00033 0.00033 1.19518 D35 3.10220 0.00001 0.00000 0.00067 0.00067 3.10287 D36 -0.62507 0.00000 0.00000 0.00045 0.00045 -0.62462 D37 1.59239 0.00001 0.00000 -0.00006 -0.00006 1.59233 D38 -0.31505 -0.00001 0.00000 -0.00036 -0.00036 -0.31541 D39 -2.87083 0.00000 0.00000 -0.00024 -0.00024 -2.87107 D40 -1.19478 0.00001 0.00000 -0.00019 -0.00019 -1.19497 D41 -3.10223 -0.00001 0.00000 -0.00048 -0.00048 -3.10270 D42 0.62518 0.00000 0.00000 -0.00036 -0.00036 0.62482 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001657 0.001800 YES RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-1.684942D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0207 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1791 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1777 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.529 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0064 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8901 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8467 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8144 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5553 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4379 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0082 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8902 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8444 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8162 -DE/DX = 0.0 ! ! A14 A(7,6,11) 100.5524 -DE/DX = 0.0 ! ! A15 A(8,6,11) 96.4366 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1777 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1791 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.529 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8443 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5522 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4368 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0082 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8902 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8162 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8468 -DE/DX = 0.0 ! ! A26 A(3,14,15) 100.5555 -DE/DX = 0.0 ! ! A27 A(3,14,16) 96.4377 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.0064 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8902 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8144 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0509 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4864 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2372 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7443 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8203 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.4561 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 18.0499 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 164.4927 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.234 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.7435 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -35.8137 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.4596 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.944 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 177.8373 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -66.4183 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.8372 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -59.2695 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 56.4749 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -66.4183 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 56.475 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 172.2194 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.953 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.8462 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 66.4084 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -177.8463 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 59.2605 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -56.4849 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 66.4084 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -56.4848 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -172.2302 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.2341 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0495 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4923 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.4596 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7432 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.814 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.2373 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -18.0512 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -164.4866 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -68.4561 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.7445 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 35.82 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259987 -0.418686 1.352432 2 1 0 0.280330 -1.454474 1.642614 3 6 0 1.386246 0.112221 0.736119 4 1 0 2.324167 -0.407337 0.826366 5 1 0 1.486422 1.179667 0.668756 6 6 0 -0.976268 0.200698 1.217687 7 1 0 -1.838997 -0.251401 1.674943 8 1 0 -1.017849 1.273445 1.179114 9 6 0 -0.260026 0.418687 -1.352424 10 1 0 -0.280463 1.454479 -1.642588 11 6 0 -1.386238 -0.112296 -0.736124 12 1 0 -2.324203 0.407187 -0.826330 13 1 0 -1.486295 -1.179742 -0.668684 14 6 0 0.976283 -0.200624 -1.217687 15 1 0 1.838960 0.251554 -1.674965 16 1 0 1.017943 -1.273378 -1.179231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389303 2.121160 0.000000 4 H 2.130191 2.437217 1.076002 0.000000 5 H 2.127507 3.056429 1.074251 1.801455 0.000000 6 C 1.389287 2.121131 2.412719 3.378714 2.706390 7 H 2.130195 2.437207 3.378729 4.251627 3.757496 8 H 2.127490 3.056411 2.706356 3.757464 2.557466 9 C 2.878863 3.573650 2.676966 3.479583 2.777470 10 H 3.573651 4.423692 3.199660 4.043042 2.922279 11 C 2.676938 3.199576 3.147153 4.036772 3.448917 12 H 3.479527 4.042902 4.036791 5.000219 4.165678 13 H 2.777340 2.922078 3.448787 4.165502 4.024004 14 C 2.676965 3.199659 2.020717 2.457167 2.392512 15 H 3.479585 4.043043 2.457170 2.631771 2.545330 16 H 2.777465 2.922273 2.392508 2.545322 3.106760 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074245 1.801467 0.000000 9 C 2.676938 3.479529 2.777336 0.000000 10 H 3.199576 4.042903 2.922074 1.075861 0.000000 11 C 2.020747 2.457150 2.392514 1.389288 2.121131 12 H 2.457147 2.631640 2.545342 2.130196 2.437205 13 H 2.392518 2.545350 3.106755 2.127490 3.056410 14 C 3.147152 4.036792 3.448783 1.389303 2.121160 15 H 4.036773 5.000222 4.165500 2.130190 2.437218 16 H 3.448912 4.165676 4.023997 2.127507 3.056430 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074245 1.801468 0.000000 14 C 2.412719 3.378728 2.706357 0.000000 15 H 3.378715 4.251627 3.757464 1.076002 0.000000 16 H 2.706389 3.757496 2.557467 1.074251 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 1.412414 -0.000023 -0.277577 2 1 0 1.804137 -0.000072 -1.279591 3 6 0 0.977222 1.206364 0.256652 4 1 0 1.300731 2.125792 -0.199169 5 1 0 0.823187 1.278789 1.317333 6 6 0 0.977209 -1.206355 0.256726 7 1 0 1.300676 -2.125835 -0.199018 8 1 0 0.823071 -1.278677 1.317393 9 6 0 -1.412414 -0.000013 0.277577 10 1 0 -1.804137 -0.000061 1.279591 11 6 0 -0.977217 -1.206348 -0.256727 12 1 0 -1.300688 -2.125826 0.199021 13 1 0 -0.823085 -1.278673 -1.317393 14 6 0 -0.977213 1.206370 -0.256652 15 1 0 -1.300720 2.125801 0.199167 16 1 0 -0.823173 1.278793 -1.317332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895910 4.0334790 2.4711684 ********************************************************************** 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 5.303583 0.407693 0.438471 -0.044487 -0.049697 0.438494 2 H 0.407693 0.468773 -0.042396 -0.002380 0.002274 -0.042400 3 C 0.438471 -0.042396 5.372919 0.387630 0.397061 -0.112722 4 H -0.044487 -0.002380 0.387630 0.471788 -0.024086 0.003382 5 H -0.049697 0.002274 0.397061 -0.024086 0.474376 0.000558 6 C 0.438494 -0.042400 -0.112722 0.003382 0.000558 5.372943 7 H -0.044485 -0.002379 0.003382 -0.000062 -0.000042 0.387631 8 H -0.049699 0.002274 0.000558 -0.000042 0.001850 0.397064 9 C -0.052702 0.000010 -0.055772 0.001084 -0.006375 -0.055774 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055774 0.000218 -0.018448 0.000187 0.000460 0.093316 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010548 13 H -0.006377 0.000397 0.000460 -0.000011 -0.000005 -0.020978 14 C -0.055772 0.000219 0.093361 -0.010549 -0.020979 -0.018448 15 H 0.001084 -0.000016 -0.010549 -0.000291 -0.000563 0.000187 16 H -0.006375 0.000397 -0.020979 -0.000563 0.000957 0.000460 7 8 9 10 11 12 1 C -0.044485 -0.049699 -0.052702 0.000010 -0.055774 0.001084 2 H -0.002379 0.002274 0.000010 0.000004 0.000218 -0.000016 3 C 0.003382 0.000558 -0.055772 0.000219 -0.018448 0.000187 4 H -0.000062 -0.000042 0.001084 -0.000016 0.000187 0.000000 5 H -0.000042 0.001850 -0.006375 0.000397 0.000460 -0.000011 6 C 0.387631 0.397064 -0.055774 0.000218 0.093316 -0.010548 7 H 0.471777 -0.024084 0.001084 -0.000016 -0.010548 -0.000291 8 H -0.024084 0.474370 -0.006377 0.000397 -0.020978 -0.000563 9 C 0.001084 -0.006377 5.303583 0.407693 0.438494 -0.044485 10 H -0.000016 0.000397 0.407693 0.468773 -0.042400 -0.002379 11 C -0.010548 -0.020978 0.438494 -0.042400 5.372944 0.387631 12 H -0.000291 -0.000563 -0.044485 -0.002379 0.387631 0.471778 13 H -0.000563 0.000957 -0.049699 0.002274 0.397064 -0.024084 14 C 0.000187 0.000460 0.438471 -0.042395 -0.112722 0.003382 15 H 0.000000 -0.000011 -0.044487 -0.002380 0.003382 -0.000062 16 H -0.000011 -0.000005 -0.049697 0.002274 0.000558 -0.000042 13 14 15 16 1 C -0.006377 -0.055772 0.001084 -0.006375 2 H 0.000397 0.000219 -0.000016 0.000397 3 C 0.000460 0.093361 -0.010549 -0.020979 4 H -0.000011 -0.010549 -0.000291 -0.000563 5 H -0.000005 -0.020979 -0.000563 0.000957 6 C -0.020978 -0.018448 0.000187 0.000460 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000957 0.000460 -0.000011 -0.000005 9 C -0.049699 0.438471 -0.044487 -0.049697 10 H 0.002274 -0.042395 -0.002380 0.002274 11 C 0.397064 -0.112722 0.003382 0.000558 12 H -0.024084 0.003382 -0.000062 -0.000042 13 H 0.474370 0.000558 -0.000042 0.001850 14 C 0.000558 5.372919 0.387630 0.397061 15 H -0.000042 0.387630 0.471788 -0.024086 16 H 0.001850 0.397061 -0.024086 0.474376 Mulliken charges: 1 1 C -0.225049 2 H 0.207327 3 C -0.433383 4 H 0.218415 5 H 0.223825 6 C -0.433384 7 H 0.218421 8 H 0.223828 9 C -0.225049 10 H 0.207327 11 C -0.433384 12 H 0.218421 13 H 0.223828 14 C -0.433383 15 H 0.218415 16 H 0.223825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017722 3 C 0.008857 6 C 0.008865 9 C -0.017722 11 C 0.008865 14 C 0.008857 Electronic spatial extent (au): = 569.9655 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= -36.8761 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= -404.6968 YYYY= -308.3050 ZZZZ= -86.4890 XXXY= 0.0001 XXXZ= -13.2318 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6496 ZZZY= 0.0000 XXYY= -111.5104 XXZZ= -73.4666 YYZZ= -68.8258 XXYZ= 0.0000 YYXZ= -4.0257 ZZXY= 0.0000 N-N= 2.317452049674D+02 E-N=-1.001830405611D+03 KE= 2.312257285731D+02 1|1| IMPERIAL COLLEGE-CHWS-101|FTS|RHF|3-21G|C6H10|RW1813|09-Dec-2015| 0||# opt=(ts,modredundant) freq rhf/3-21g scrf=check geom=connectivity ||Title Card Required||0,1|C,0.2599872189,-0.4186856905,1.3524320579|H ,0.2803299782,-1.4544743233,1.6426143668|C,1.3862463714,0.1122208172,0 .7361185264|H,2.3241669541,-0.4073372758,0.8263655795|H,1.4864220531,1 .1796672095,0.6687560751|C,-0.9762679525,0.2006983931,1.2176874674|H,- 1.8389968881,-0.2514006787,1.6749434995|H,-1.0178493142,1.2734450292,1 .1791141824|C,-0.2600261951,0.4186870591,-1.3524242321|H,-0.2804633813 ,1.4544790111,-1.6425880404|C,-1.386237728,-0.1122956506,-0.7361235703 |H,-2.3242029847,0.4071866925,-0.8263295847|H,-1.4862951822,-1.1797422 61,-0.6686838312|C,0.9762832582,-0.200624362,-1.2176871135|H,1.8389604 565,0.2515541149,-1.6749647664|H,1.0179433358,-1.2733780847,-1.1792306 165||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=9.837e-00 9|RMSF=2.139e-005|Dipole=-0.0000491,0.0000019,0.00001|Quadrupole=2.189 387,1.7990008,-3.9883879,-0.2064712,-1.3502103,-0.8892962|PG=C01 [X(C6 H10)]||@ EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 18:04:11 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=2,116=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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt1_chair_opt_freeze_partd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2599872189,-0.4186856905,1.3524320579 H,0,0.2803299782,-1.4544743233,1.6426143668 C,0,1.3862463714,0.1122208172,0.7361185264 H,0,2.3241669541,-0.4073372758,0.8263655795 H,0,1.4864220531,1.1796672095,0.6687560751 C,0,-0.9762679525,0.2006983931,1.2176874674 H,0,-1.8389968881,-0.2514006787,1.6749434995 H,0,-1.0178493142,1.2734450292,1.1791141824 C,0,-0.2600261951,0.4186870591,-1.3524242321 H,0,-0.2804633813,1.4544790111,-1.6425880404 C,0,-1.386237728,-0.1122956506,-0.7361235703 H,0,-2.3242029847,0.4071866925,-0.8263295847 H,0,-1.4862951822,-1.179742261,-0.6686838312 C,0,0.9762832582,-0.200624362,-1.2176871135 H,0,1.8389604565,0.2515541149,-1.6749647664 H,0,1.0179433358,-1.2733780847,-1.1792306165 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0207 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0207 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1791 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1777 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.529 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0064 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8901 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8467 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8144 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.5553 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.4379 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.0082 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.8902 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8444 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8162 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 100.5524 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 96.4366 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1777 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1791 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.529 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8443 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 100.5522 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.4368 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0082 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8902 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8162 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8468 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 100.5555 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 96.4377 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 119.0064 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.8902 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8144 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0509 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.4864 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 91.2372 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7443 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.8203 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -68.4561 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 18.0499 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 164.4927 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -91.234 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 177.7435 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -35.8137 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 68.4596 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 54.944 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 177.8373 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) -66.4183 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.8372 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -59.2695 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 56.4749 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -66.4183 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 56.475 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 172.2194 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.953 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.8462 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 66.4084 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -177.8463 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 59.2605 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -56.4849 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 66.4084 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -56.4848 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -172.2302 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -91.2341 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.0495 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.4923 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 68.4596 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.7432 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.814 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 91.2373 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -18.0512 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -164.4866 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -68.4561 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -177.7445 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 35.82 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 0.259987 -0.418686 1.352432 2 1 0 0.280330 -1.454474 1.642614 3 6 0 1.386246 0.112221 0.736119 4 1 0 2.324167 -0.407337 0.826366 5 1 0 1.486422 1.179667 0.668756 6 6 0 -0.976268 0.200698 1.217687 7 1 0 -1.838997 -0.251401 1.674943 8 1 0 -1.017849 1.273445 1.179114 9 6 0 -0.260026 0.418687 -1.352424 10 1 0 -0.280463 1.454479 -1.642588 11 6 0 -1.386238 -0.112296 -0.736124 12 1 0 -2.324203 0.407187 -0.826330 13 1 0 -1.486295 -1.179742 -0.668684 14 6 0 0.976283 -0.200624 -1.217687 15 1 0 1.838960 0.251554 -1.674965 16 1 0 1.017943 -1.273378 -1.179231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389303 2.121160 0.000000 4 H 2.130191 2.437217 1.076002 0.000000 5 H 2.127507 3.056429 1.074251 1.801455 0.000000 6 C 1.389287 2.121131 2.412719 3.378714 2.706390 7 H 2.130195 2.437207 3.378729 4.251627 3.757496 8 H 2.127490 3.056411 2.706356 3.757464 2.557466 9 C 2.878863 3.573650 2.676966 3.479583 2.777470 10 H 3.573651 4.423692 3.199660 4.043042 2.922279 11 C 2.676938 3.199576 3.147153 4.036772 3.448917 12 H 3.479527 4.042902 4.036791 5.000219 4.165678 13 H 2.777340 2.922078 3.448787 4.165502 4.024004 14 C 2.676965 3.199659 2.020717 2.457167 2.392512 15 H 3.479585 4.043043 2.457170 2.631771 2.545330 16 H 2.777465 2.922273 2.392508 2.545322 3.106760 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074245 1.801467 0.000000 9 C 2.676938 3.479529 2.777336 0.000000 10 H 3.199576 4.042903 2.922074 1.075861 0.000000 11 C 2.020747 2.457150 2.392514 1.389288 2.121131 12 H 2.457147 2.631640 2.545342 2.130196 2.437205 13 H 2.392518 2.545350 3.106755 2.127490 3.056410 14 C 3.147152 4.036792 3.448783 1.389303 2.121160 15 H 4.036773 5.000222 4.165500 2.130190 2.437218 16 H 3.448912 4.165676 4.023997 2.127507 3.056430 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074245 1.801468 0.000000 14 C 2.412719 3.378728 2.706357 0.000000 15 H 3.378715 4.251627 3.757464 1.076002 0.000000 16 H 2.706389 3.757496 2.557467 1.074251 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 1.412414 -0.000023 -0.277577 2 1 0 1.804137 -0.000072 -1.279591 3 6 0 0.977222 1.206364 0.256652 4 1 0 1.300731 2.125792 -0.199169 5 1 0 0.823187 1.278789 1.317333 6 6 0 0.977209 -1.206355 0.256726 7 1 0 1.300676 -2.125835 -0.199018 8 1 0 0.823071 -1.278677 1.317393 9 6 0 -1.412414 -0.000013 0.277577 10 1 0 -1.804137 -0.000061 1.279591 11 6 0 -0.977217 -1.206348 -0.256727 12 1 0 -1.300688 -2.125826 0.199021 13 1 0 -0.823085 -1.278673 -1.317393 14 6 0 -0.977213 1.206370 -0.256652 15 1 0 -1.300720 2.125801 0.199167 16 1 0 -0.823173 1.278793 -1.317332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895910 4.0334790 2.4711684 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 231.7452049674 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: "\\icnas1.cc.ic.ac.uk\rw1813\Imperial Third Year\Y3 COMP\Work 09-12\Optimizing chair and boat transition structures\attempt1_chair_opt_freeze_partd.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) = -231.619322326 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in 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= 8.67D-12 7.87D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.25D-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= 8.88D-16 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= 6.98D-02 1.25D-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= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 302 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 5.303583 0.407693 0.438471 -0.044487 -0.049697 0.438494 2 H 0.407693 0.468773 -0.042396 -0.002380 0.002274 -0.042400 3 C 0.438471 -0.042396 5.372919 0.387630 0.397061 -0.112722 4 H -0.044487 -0.002380 0.387630 0.471788 -0.024086 0.003382 5 H -0.049697 0.002274 0.397061 -0.024086 0.474376 0.000558 6 C 0.438494 -0.042400 -0.112722 0.003382 0.000558 5.372943 7 H -0.044485 -0.002379 0.003382 -0.000062 -0.000042 0.387631 8 H -0.049699 0.002274 0.000558 -0.000042 0.001850 0.397064 9 C -0.052702 0.000010 -0.055772 0.001084 -0.006375 -0.055774 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055774 0.000218 -0.018448 0.000187 0.000460 0.093316 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010548 13 H -0.006377 0.000397 0.000460 -0.000011 -0.000005 -0.020978 14 C -0.055772 0.000219 0.093361 -0.010549 -0.020979 -0.018448 15 H 0.001084 -0.000016 -0.010549 -0.000291 -0.000563 0.000187 16 H -0.006375 0.000397 -0.020979 -0.000563 0.000957 0.000460 7 8 9 10 11 12 1 C -0.044485 -0.049699 -0.052702 0.000010 -0.055774 0.001084 2 H -0.002379 0.002274 0.000010 0.000004 0.000218 -0.000016 3 C 0.003382 0.000558 -0.055772 0.000219 -0.018448 0.000187 4 H -0.000062 -0.000042 0.001084 -0.000016 0.000187 0.000000 5 H -0.000042 0.001850 -0.006375 0.000397 0.000460 -0.000011 6 C 0.387631 0.397064 -0.055774 0.000218 0.093316 -0.010548 7 H 0.471777 -0.024084 0.001084 -0.000016 -0.010548 -0.000291 8 H -0.024084 0.474370 -0.006377 0.000397 -0.020978 -0.000563 9 C 0.001084 -0.006377 5.303583 0.407693 0.438494 -0.044485 10 H -0.000016 0.000397 0.407693 0.468773 -0.042400 -0.002379 11 C -0.010548 -0.020978 0.438494 -0.042400 5.372944 0.387631 12 H -0.000291 -0.000563 -0.044485 -0.002379 0.387631 0.471778 13 H -0.000563 0.000957 -0.049699 0.002274 0.397064 -0.024084 14 C 0.000187 0.000460 0.438471 -0.042395 -0.112722 0.003382 15 H 0.000000 -0.000011 -0.044487 -0.002380 0.003382 -0.000062 16 H -0.000011 -0.000005 -0.049697 0.002274 0.000558 -0.000042 13 14 15 16 1 C -0.006377 -0.055772 0.001084 -0.006375 2 H 0.000397 0.000219 -0.000016 0.000397 3 C 0.000460 0.093361 -0.010549 -0.020979 4 H -0.000011 -0.010549 -0.000291 -0.000563 5 H -0.000005 -0.020979 -0.000563 0.000957 6 C -0.020978 -0.018448 0.000187 0.000460 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000957 0.000460 -0.000011 -0.000005 9 C -0.049699 0.438471 -0.044487 -0.049697 10 H 0.002274 -0.042395 -0.002380 0.002274 11 C 0.397064 -0.112722 0.003382 0.000558 12 H -0.024084 0.003382 -0.000062 -0.000042 13 H 0.474370 0.000558 -0.000042 0.001850 14 C 0.000558 5.372919 0.387630 0.397061 15 H -0.000042 0.387630 0.471788 -0.024086 16 H 0.001850 0.397061 -0.024086 0.474376 Mulliken charges: 1 1 C -0.225049 2 H 0.207327 3 C -0.433383 4 H 0.218415 5 H 0.223825 6 C -0.433384 7 H 0.218421 8 H 0.223828 9 C -0.225049 10 H 0.207327 11 C -0.433384 12 H 0.218421 13 H 0.223828 14 C -0.433383 15 H 0.218415 16 H 0.223825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017722 3 C 0.008857 6 C 0.008865 9 C -0.017722 11 C 0.008865 14 C 0.008857 APT charges: 1 1 C -0.212415 2 H 0.027392 3 C 0.084236 4 H 0.017986 5 H -0.009715 6 C 0.084225 7 H 0.018002 8 H -0.009709 9 C -0.212415 10 H 0.027392 11 C 0.084224 12 H 0.018002 13 H -0.009709 14 C 0.084237 15 H 0.017986 16 H -0.009715 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185023 3 C 0.092506 6 C 0.092517 9 C -0.185023 11 C 0.092516 14 C 0.092507 Electronic spatial extent (au): = 569.9655 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= -36.8761 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= -404.6968 YYYY= -308.3050 ZZZZ= -86.4890 XXXY= 0.0001 XXXZ= -13.2318 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6496 ZZZY= 0.0000 XXYY= -111.5104 XXZZ= -73.4666 YYZZ= -68.8258 XXYZ= 0.0000 YYXZ= -4.0257 ZZXY= 0.0000 N-N= 2.317452049674D+02 E-N=-1.001830405640D+03 KE= 2.312257285762D+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 --- -817.8858 -0.0007 -0.0002 0.0005 2.2193 5.7129 Low frequencies --- 8.2764 209.6322 395.8855 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0396614 2.5533835 0.4529742 Diagonal vibrational hyperpolarizability: -0.0000223 0.0068683 0.0000061 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 -- -817.8858 209.6322 395.8855 Red. masses -- 9.8847 2.2192 6.7692 Frc consts -- 3.8958 0.0575 0.6251 IR Inten -- 5.8311 1.5756 0.0000 Raman Activ -- 0.0000 0.0000 16.9669 Depolar (P) -- 0.2441 0.3215 0.3829 Depolar (U) -- 0.3924 0.4865 0.5537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 2 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 3 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 4 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 5 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 8 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 9 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 11 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 12 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 13 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 14 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 15 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 16 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 4 5 6 A A A Frequencies -- 419.1638 421.9363 496.9455 Red. masses -- 4.3771 1.9979 1.8040 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0000 6.3641 0.0000 Raman Activ -- 17.2350 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 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 3 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 4 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 5 1 0.26 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 8 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 11 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 13 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 16 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 527.9386 574.7036 876.1761 Red. masses -- 1.5776 2.6357 1.6031 Frc consts -- 0.2591 0.5129 0.7251 IR Inten -- 1.2930 0.0000 171.5288 Raman Activ -- 0.0000 36.1805 0.0000 Depolar (P) -- 0.7500 0.7495 0.7385 Depolar (U) -- 0.8571 0.8568 0.8496 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 4 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 5 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 8 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.33 0.00 -0.18 11 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 12 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 13 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 15 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 16 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 10 11 12 A A A Frequencies -- 876.6050 905.2704 909.6204 Red. masses -- 1.3916 1.1817 1.1446 Frc consts -- 0.6300 0.5706 0.5580 IR Inten -- 0.0000 30.1261 0.0000 Raman Activ -- 9.7569 0.0000 0.7362 Depolar (P) -- 0.7227 0.3399 0.7500 Depolar (U) -- 0.8390 0.5073 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 2 1 0.42 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 3 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 4 1 0.31 0.02 0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.25 5 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 6 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 7 1 0.31 -0.02 0.16 0.42 0.02 0.17 0.21 -0.11 0.25 8 1 -0.14 0.06 -0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 9 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 10 1 -0.42 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 12 1 -0.31 -0.02 -0.16 -0.42 0.02 -0.17 0.21 0.11 0.25 13 1 0.14 0.06 0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 14 6 -0.01 0.04 0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 15 1 -0.31 0.02 -0.16 0.42 0.02 0.17 -0.21 0.11 -0.25 16 1 0.14 -0.06 0.04 0.18 0.03 0.05 0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.0833 1087.1310 1097.1580 Red. masses -- 1.2972 1.9481 1.2743 Frc consts -- 0.7938 1.3565 0.9037 IR Inten -- 3.5096 0.0000 38.4069 Raman Activ -- 0.0000 36.3211 0.0000 Depolar (P) -- 0.7051 0.1277 0.7500 Depolar (U) -- 0.8271 0.2265 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 3 6 0.00 -0.01 0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 4 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 -0.11 -0.14 -0.20 5 1 0.24 0.29 0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 6 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 7 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 -0.11 0.14 -0.20 8 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 9 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 11 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 12 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 -0.11 -0.14 -0.20 13 1 0.24 0.29 0.10 0.02 -0.09 0.01 0.25 0.08 0.05 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 15 1 0.02 -0.15 0.23 0.14 -0.22 0.28 -0.11 0.14 -0.20 16 1 -0.24 0.29 -0.10 0.02 0.09 0.01 0.25 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.3629 1135.2418 1137.1379 Red. masses -- 1.0525 1.7014 1.0261 Frc consts -- 0.7604 1.2919 0.7817 IR Inten -- 0.0000 4.3478 2.7743 Raman Activ -- 3.5509 0.0000 0.0000 Depolar (P) -- 0.7500 0.7499 0.1555 Depolar (U) -- 0.8571 0.8571 0.2691 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 3 6 -0.01 -0.01 0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 4 1 0.26 -0.16 -0.10 -0.31 0.26 0.09 0.24 -0.12 -0.06 5 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 6 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 7 1 -0.26 -0.16 0.10 -0.31 -0.26 0.09 -0.24 -0.12 0.06 8 1 0.23 0.25 0.02 0.04 0.02 0.04 0.35 0.18 0.08 9 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 11 6 0.01 0.01 -0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 12 1 -0.26 0.16 0.10 -0.31 0.26 0.09 0.24 -0.12 -0.06 13 1 0.23 -0.25 0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 14 6 -0.01 0.01 0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 15 1 0.26 0.16 -0.10 -0.31 -0.26 0.09 -0.24 -0.12 0.06 16 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1164.8647 1221.8315 1247.2780 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 12.5478 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 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 2 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 3 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 5 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 6 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 7 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 8 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 12 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 13 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 14 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 15 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 16 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.0273 1367.9135 1391.3977 Red. masses -- 1.3422 1.4600 1.8719 Frc consts -- 1.2695 1.6096 2.1352 IR Inten -- 6.2124 2.9452 0.0000 Raman Activ -- 0.0000 0.0000 23.8410 Depolar (P) -- 0.7500 0.5254 0.2107 Depolar (U) -- 0.8571 0.6889 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 4 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 5 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 6 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 8 1 0.40 0.08 0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 12 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 13 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 14 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 16 1 0.40 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.9858 1414.2518 1575.2773 Red. masses -- 1.3657 1.9616 1.4005 Frc consts -- 1.6042 2.3117 2.0476 IR Inten -- 0.0000 1.1725 4.9036 Raman Activ -- 26.1236 0.0005 0.0000 Depolar (P) -- 0.7500 0.7500 0.1487 Depolar (U) -- 0.8571 0.8571 0.2589 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 4 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 5 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 7 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 0.07 0.19 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 12 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 13 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 14 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 15 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 16 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9837 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 11.4854 Raman Activ -- 18.3051 0.0000 0.0000 Depolar (P) -- 0.7500 0.1694 0.7500 Depolar (U) -- 0.8571 0.2897 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 3 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 4 1 -0.07 0.19 0.29 0.01 0.08 0.29 -0.07 0.15 0.32 5 1 0.08 0.26 -0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 6 6 0.00 0.00 0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 7 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 8 1 -0.08 0.26 0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 11 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 12 1 0.07 -0.19 -0.29 0.01 0.08 0.29 -0.07 0.15 0.32 13 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 14 6 0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 15 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 16 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.7078 1731.9562 3299.1169 Red. masses -- 1.2185 2.5156 1.0605 Frc consts -- 2.0279 4.4459 6.8005 IR Inten -- 0.0000 0.0000 18.9774 Raman Activ -- 18.7658 3.3486 0.0267 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 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 2 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 0.26 3 6 -0.01 0.06 0.03 -0.02 0.11 0.03 0.00 -0.03 -0.01 4 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 0.11 0.33 -0.17 5 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 -0.05 0.01 0.26 6 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.00 0.03 -0.01 7 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 0.11 -0.31 -0.16 8 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.25 9 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 10 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 11 6 0.01 -0.06 -0.03 0.02 -0.11 -0.03 0.00 -0.03 -0.01 12 1 -0.06 0.15 0.33 -0.03 0.02 0.22 0.11 0.31 -0.16 13 1 0.07 0.32 -0.05 0.04 0.32 -0.06 -0.04 0.01 0.25 14 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 15 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 0.11 -0.33 -0.17 16 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 -0.05 -0.01 0.26 34 35 36 A A A Frequencies -- 3299.6209 3303.9075 3305.9898 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7923 6.8395 6.8071 IR Inten -- 0.0102 0.0012 42.1600 Raman Activ -- 48.6263 148.5636 0.0034 Depolar (P) -- 0.7500 0.2705 0.4224 Depolar (U) -- 0.8571 0.4258 0.5940 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.14 0.00 -0.36 0.00 0.00 0.00 3 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 4 1 0.11 0.31 -0.16 -0.10 -0.30 0.15 -0.11 -0.31 0.16 5 1 -0.05 0.01 0.31 0.04 -0.01 -0.23 0.05 -0.02 -0.33 6 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 7 1 -0.11 0.33 0.17 -0.10 0.29 0.15 0.11 -0.31 -0.16 8 1 0.05 0.01 -0.33 0.04 0.01 -0.23 -0.06 -0.02 0.33 9 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 -0.14 0.00 0.36 0.00 0.00 0.00 11 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 12 1 -0.11 -0.33 0.17 0.10 0.29 -0.15 -0.11 -0.31 0.16 13 1 0.05 -0.01 -0.33 -0.04 0.01 0.23 0.06 -0.02 -0.33 14 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 15 1 0.11 -0.31 -0.16 0.10 -0.30 -0.15 0.11 -0.31 -0.16 16 1 -0.05 -0.01 0.31 -0.04 -0.01 0.23 -0.05 -0.02 0.33 37 38 39 A A A Frequencies -- 3316.7665 3319.3613 3372.4052 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0500 7.0341 7.4689 IR Inten -- 26.6184 0.0000 6.2177 Raman Activ -- 0.0000 320.6433 0.0021 Depolar (P) -- 0.7489 0.1409 0.5898 Depolar (U) -- 0.8564 0.2470 0.7420 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 4 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 5 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 0.06 -0.03 -0.36 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 7 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 8 1 0.04 0.01 -0.21 0.04 0.02 -0.26 -0.06 -0.03 0.36 9 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 12 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 13 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 0.06 -0.03 -0.36 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 16 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 -0.06 -0.03 0.36 40 41 42 A A A Frequencies -- 3378.0256 3378.4059 3382.9191 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4885 7.4991 IR Inten -- 0.0001 0.0010 43.3162 Raman Activ -- 124.7290 93.3475 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 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 3 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 4 1 0.09 0.28 -0.14 -0.10 -0.28 0.13 -0.09 -0.27 0.13 5 1 0.06 -0.03 -0.35 -0.06 0.03 0.38 -0.06 0.03 0.36 6 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 7 1 0.10 -0.29 -0.14 0.09 -0.28 -0.13 -0.09 0.27 0.13 8 1 0.06 0.03 -0.35 0.06 0.03 -0.37 -0.06 -0.03 0.36 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 11 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 12 1 -0.10 -0.28 0.14 0.09 0.28 -0.13 -0.09 -0.27 0.13 13 1 -0.06 0.03 0.35 0.06 -0.03 -0.37 -0.06 0.03 0.36 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.09 0.28 0.14 -0.09 0.28 0.13 -0.09 0.27 0.13 16 1 -0.06 -0.03 0.35 -0.06 -0.03 0.37 -0.06 -0.03 0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.22484 447.44034 730.31898 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 400695.9 (Joules/Mol) 95.76862 (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) 759.58 826.87 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 0.818710D-57 -57.086870 -131.447375 Total V=0 0.129400D+14 13.111933 30.191343 Vib (Bot) 0.218294D-69 -69.660958 -160.400283 Vib (Bot) 1 0.947591D+00 -0.023379 -0.053833 Vib (Bot) 2 0.451574D+00 -0.345271 -0.795017 Vib (Bot) 3 0.419172D+00 -0.377608 -0.869475 Vib (Bot) 4 0.415535D+00 -0.381393 -0.878189 Vib (Bot) 5 0.331622D+00 -0.479356 -1.103759 Vib (Bot) 6 0.303512D+00 -0.517824 -1.192333 Vib (Bot) 7 0.266554D+00 -0.574214 -1.322178 Vib (V=0) 0.345021D+01 0.537845 1.238435 Vib (V=0) 1 0.157141D+01 0.196291 0.451976 Vib (V=0) 2 0.117374D+01 0.069570 0.160191 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 5.108291 11.762274 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000417 -0.000019334 0.000021095 2 1 0.000000982 -0.000000088 -0.000005066 3 6 -0.000054910 -0.000003895 -0.000029653 4 1 -0.000010744 0.000002988 0.000020878 5 1 -0.000027313 -0.000005560 -0.000002477 6 6 0.000043957 -0.000010312 -0.000039735 7 1 0.000019288 0.000002399 0.000016968 8 1 0.000021042 -0.000004331 -0.000011227 9 6 -0.000007669 0.000019589 -0.000019615 10 1 0.000003068 -0.000000057 0.000004265 11 6 0.000057029 0.000006958 0.000018998 12 1 0.000010845 -0.000003643 -0.000023356 13 1 0.000024023 0.000002541 0.000002369 14 6 -0.000038023 0.000006973 0.000048747 15 1 -0.000018169 -0.000001797 -0.000014741 16 1 -0.000023821 0.000007572 0.000012550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057029 RMS 0.000021387 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072284 RMS 0.000020516 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: R6 R9 R2 R12 R11 1 0.55170 -0.55169 -0.14749 -0.14749 0.14748 R3 D10 D35 D41 D4 1 0.14748 0.11263 0.11263 0.11263 0.11263 Angle between quadratic step and forces= 65.80 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037254 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 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R2 2.62540 -0.00007 0.00000 -0.00007 -0.00007 2.62534 R3 2.62537 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R4 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R5 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R6 3.81860 -0.00002 0.00000 -0.00054 -0.00054 3.81806 R7 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81866 -0.00001 0.00000 -0.00060 -0.00060 3.81806 R10 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R11 2.62537 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R12 2.62540 -0.00007 0.00000 -0.00006 -0.00006 2.62534 R13 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R14 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R15 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R16 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 A1 2.06261 0.00001 0.00000 0.00021 0.00021 2.06283 A2 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A3 2.10363 -0.00004 0.00000 -0.00049 -0.00049 2.10314 A4 2.07705 -0.00003 0.00000 0.00002 0.00002 2.07707 A5 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A6 1.77756 0.00001 0.00000 0.00006 0.00006 1.77762 A7 1.98644 0.00001 0.00000 0.00008 0.00008 1.98651 A8 1.75502 0.00001 0.00000 0.00026 0.00026 1.75528 A9 1.68316 -0.00001 0.00000 0.00000 0.00000 1.68316 A10 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A11 2.07503 0.00001 0.00000 -0.00028 -0.00028 2.07474 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 1.75497 0.00002 0.00000 0.00031 0.00031 1.75528 A15 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A16 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A17 2.06261 0.00001 0.00000 0.00021 0.00021 2.06283 A18 2.10363 -0.00004 0.00000 -0.00049 -0.00049 2.10314 A19 1.77752 0.00001 0.00000 0.00010 0.00010 1.77762 A20 1.75497 0.00002 0.00000 0.00032 0.00032 1.75528 A21 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A22 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A23 2.07503 0.00001 0.00000 -0.00028 -0.00028 2.07474 A24 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 A25 1.77756 0.00001 0.00000 0.00006 0.00006 1.77762 A26 1.75502 0.00001 0.00000 0.00026 0.00026 1.75528 A27 1.68315 -0.00001 0.00000 0.00001 0.00001 1.68316 A28 2.07705 -0.00003 0.00000 0.00002 0.00002 2.07707 A29 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A30 1.98644 0.00001 0.00000 0.00008 0.00008 1.98651 D1 -0.31505 -0.00001 0.00000 -0.00052 -0.00052 -0.31556 D2 -2.87083 0.00000 0.00000 -0.00021 -0.00021 -2.87103 D3 1.59239 0.00001 0.00000 -0.00015 -0.00015 1.59224 D4 -3.10222 -0.00001 0.00000 -0.00046 -0.00046 -3.10268 D5 0.62518 0.00000 0.00000 -0.00015 -0.00015 0.62503 D6 -1.19478 0.00001 0.00000 -0.00009 -0.00009 -1.19487 D7 0.31503 0.00001 0.00000 0.00053 0.00053 0.31556 D8 2.87094 0.00000 0.00000 0.00010 0.00010 2.87103 D9 -1.59233 -0.00001 0.00000 0.00009 0.00009 -1.59224 D10 3.10221 0.00001 0.00000 0.00047 0.00047 3.10268 D11 -0.62507 0.00000 0.00000 0.00004 0.00004 -0.62503 D12 1.19485 -0.00001 0.00000 0.00003 0.00003 1.19487 D13 0.95895 0.00003 0.00000 0.00055 0.00055 0.95950 D14 3.10385 0.00001 0.00000 0.00069 0.00069 3.10453 D15 -1.15922 0.00002 0.00000 0.00082 0.00082 -1.15839 D16 3.10384 0.00001 0.00000 0.00069 0.00069 3.10453 D17 -1.03445 -0.00001 0.00000 0.00083 0.00083 -1.03362 D18 0.98567 0.00001 0.00000 0.00097 0.00097 0.98664 D19 -1.15922 0.00002 0.00000 0.00083 0.00083 -1.15839 D20 0.98567 0.00001 0.00000 0.00097 0.00097 0.98664 D21 3.00580 0.00002 0.00000 0.00110 0.00110 3.00690 D22 -0.95911 -0.00003 0.00000 -0.00039 -0.00039 -0.95950 D23 -3.10400 -0.00001 0.00000 -0.00053 -0.00053 -3.10453 D24 1.15905 -0.00002 0.00000 -0.00065 -0.00065 1.15839 D25 -3.10400 -0.00001 0.00000 -0.00053 -0.00053 -3.10453 D26 1.03429 0.00001 0.00000 -0.00067 -0.00067 1.03362 D27 -0.98585 -0.00001 0.00000 -0.00079 -0.00079 -0.98664 D28 1.15904 -0.00002 0.00000 -0.00065 -0.00065 1.15839 D29 -0.98585 -0.00001 0.00000 -0.00080 -0.00080 -0.98664 D30 -3.00598 -0.00002 0.00000 -0.00091 -0.00091 -3.00690 D31 -1.59233 -0.00001 0.00000 0.00009 0.00009 -1.59224 D32 0.31502 0.00001 0.00000 0.00054 0.00054 0.31556 D33 2.87093 0.00000 0.00000 0.00010 0.00010 2.87103 D34 1.19484 -0.00001 0.00000 0.00003 0.00003 1.19487 D35 3.10220 0.00001 0.00000 0.00048 0.00048 3.10268 D36 -0.62507 0.00000 0.00000 0.00004 0.00004 -0.62503 D37 1.59239 0.00001 0.00000 -0.00015 -0.00015 1.59224 D38 -0.31505 -0.00001 0.00000 -0.00051 -0.00051 -0.31556 D39 -2.87083 0.00000 0.00000 -0.00020 -0.00020 -2.87103 D40 -1.19478 0.00001 0.00000 -0.00009 -0.00009 -1.19487 D41 -3.10223 -0.00001 0.00000 -0.00046 -0.00046 -3.10268 D42 0.62518 0.00000 0.00000 -0.00015 -0.00015 0.62503 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001509 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-1.515394D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0207 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1791 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1777 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.529 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0064 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8901 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8467 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8144 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5553 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4379 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0082 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8902 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8444 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8162 -DE/DX = 0.0 ! ! A14 A(7,6,11) 100.5524 -DE/DX = 0.0 ! ! A15 A(8,6,11) 96.4366 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1777 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1791 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.529 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8443 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5522 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4368 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0082 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8902 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8162 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8468 -DE/DX = 0.0 ! ! A26 A(3,14,15) 100.5555 -DE/DX = 0.0 ! ! A27 A(3,14,16) 96.4377 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.0064 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8902 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8144 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0509 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4864 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2372 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7443 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8203 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.4561 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 18.0499 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 164.4927 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.234 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.7435 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -35.8137 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.4596 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.944 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 177.8373 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -66.4183 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.8372 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -59.2695 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 56.4749 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -66.4183 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 56.475 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 172.2194 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.953 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.8462 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 66.4084 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -177.8463 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 59.2605 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -56.4849 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 66.4084 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -56.4848 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -172.2302 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.2341 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0495 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4923 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.4596 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7432 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.814 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.2373 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -18.0512 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -164.4866 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -68.4561 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.7445 -DE/DX = 0.0 ! ! 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