Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6300. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\chair_opt_d.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.33312 -0.19241 0.59416 H 1.47651 -0.2291 1.65994 C 0.92531 -1.34557 -0.04757 C 1.25366 1.0475 -0.00936 H 0.96396 -1.40143 -1.11836 H 0.98231 -2.29144 0.45852 H 1.31053 1.12442 -1.07802 H 1.56108 1.92674 0.52588 C -1.33312 0.19241 -0.59416 H -1.47651 0.2291 -1.65994 C -1.25366 -1.0475 0.00936 C -0.92531 1.34557 0.04757 H -1.31053 -1.12442 1.07802 H -1.56108 -1.92674 -0.52588 H -0.96396 1.40143 1.11836 H -0.98231 2.29144 -0.45852 Add virtual bond connecting atoms C11 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C12 and C4 Dist= 4.16D+00. The following ModRedundant input section has been read: B 3 11 D B 4 12 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) 1.3813 estimate D2E/DX2 ! ! R3 R(1,4) 1.3813 estimate D2E/DX2 ! ! R4 R(3,5) 1.0729 estimate D2E/DX2 ! ! R5 R(3,6) 1.0743 estimate D2E/DX2 ! ! R6 R(3,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R7 R(4,7) 1.0729 estimate D2E/DX2 ! ! R8 R(4,8) 1.0743 estimate D2E/DX2 ! ! R9 R(4,12) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.3813 estimate D2E/DX2 ! ! R12 R(9,12) 1.3813 estimate D2E/DX2 ! ! R13 R(11,13) 1.0729 estimate D2E/DX2 ! ! R14 R(11,14) 1.0743 estimate D2E/DX2 ! ! R15 R(12,15) 1.0729 estimate D2E/DX2 ! ! R16 R(12,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1027 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.1027 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.9669 estimate D2E/DX2 ! ! A4 A(1,3,5) 119.7684 estimate D2E/DX2 ! ! A5 A(1,3,6) 120.0353 estimate D2E/DX2 ! ! A6 A(1,3,11) 99.6303 estimate D2E/DX2 ! ! A7 A(5,3,6) 114.9865 estimate D2E/DX2 ! ! A8 A(5,3,11) 93.9312 estimate D2E/DX2 ! ! A9 A(6,3,11) 99.1868 estimate D2E/DX2 ! ! A10 A(1,4,7) 119.7685 estimate D2E/DX2 ! ! A11 A(1,4,8) 120.0354 estimate D2E/DX2 ! ! A12 A(1,4,12) 99.6303 estimate D2E/DX2 ! ! A13 A(7,4,8) 114.9864 estimate D2E/DX2 ! ! A14 A(7,4,12) 93.9312 estimate D2E/DX2 ! ! A15 A(8,4,12) 99.1866 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.1027 estimate D2E/DX2 ! ! A17 A(10,9,12) 118.1027 estimate D2E/DX2 ! ! A18 A(11,9,12) 121.9669 estimate D2E/DX2 ! ! A19 A(3,11,9) 99.6303 estimate D2E/DX2 ! ! A20 A(3,11,13) 93.9312 estimate D2E/DX2 ! ! A21 A(3,11,14) 99.1866 estimate D2E/DX2 ! ! A22 A(9,11,13) 119.7685 estimate D2E/DX2 ! ! A23 A(9,11,14) 120.0354 estimate D2E/DX2 ! ! A24 A(13,11,14) 114.9864 estimate D2E/DX2 ! ! A25 A(4,12,9) 99.6303 estimate D2E/DX2 ! ! A26 A(4,12,15) 93.9312 estimate D2E/DX2 ! ! A27 A(4,12,16) 99.1868 estimate D2E/DX2 ! ! A28 A(9,12,15) 119.7684 estimate D2E/DX2 ! ! A29 A(9,12,16) 120.0353 estimate D2E/DX2 ! ! A30 A(15,12,16) 114.9865 estimate D2E/DX2 ! ! D1 D(2,1,3,5) -167.6757 estimate D2E/DX2 ! ! D2 D(2,1,3,6) -14.4486 estimate D2E/DX2 ! ! D3 D(2,1,3,11) 92.1198 estimate D2E/DX2 ! ! D4 D(4,1,3,5) 28.0172 estimate D2E/DX2 ! ! D5 D(4,1,3,6) -178.7557 estimate D2E/DX2 ! ! D6 D(4,1,3,11) -72.1873 estimate D2E/DX2 ! ! D7 D(2,1,4,7) 167.6756 estimate D2E/DX2 ! ! D8 D(2,1,4,8) 14.4484 estimate D2E/DX2 ! ! D9 D(2,1,4,12) -92.1198 estimate D2E/DX2 ! ! D10 D(3,1,4,7) -28.0173 estimate D2E/DX2 ! ! D11 D(3,1,4,8) 178.7555 estimate D2E/DX2 ! ! D12 D(3,1,4,12) 72.1873 estimate D2E/DX2 ! ! D13 D(1,3,11,9) 55.0078 estimate D2E/DX2 ! ! D14 D(1,3,11,13) -66.086 estimate D2E/DX2 ! ! D15 D(1,3,11,14) 177.8091 estimate D2E/DX2 ! ! D16 D(5,3,11,9) -66.086 estimate D2E/DX2 ! ! D17 D(5,3,11,13) 172.8201 estimate D2E/DX2 ! ! D18 D(5,3,11,14) 56.7153 estimate D2E/DX2 ! ! D19 D(6,3,11,9) 177.8091 estimate D2E/DX2 ! ! D20 D(6,3,11,13) 56.7153 estimate D2E/DX2 ! ! D21 D(6,3,11,14) -59.3896 estimate D2E/DX2 ! ! D22 D(1,4,12,9) -55.0078 estimate D2E/DX2 ! ! D23 D(1,4,12,15) 66.086 estimate D2E/DX2 ! ! D24 D(1,4,12,16) -177.8091 estimate D2E/DX2 ! ! D25 D(7,4,12,9) 66.086 estimate D2E/DX2 ! ! D26 D(7,4,12,15) -172.8201 estimate D2E/DX2 ! ! D27 D(7,4,12,16) -56.7153 estimate D2E/DX2 ! ! D28 D(8,4,12,9) -177.8091 estimate D2E/DX2 ! ! D29 D(8,4,12,15) -56.7153 estimate D2E/DX2 ! ! D30 D(8,4,12,16) 59.3896 estimate D2E/DX2 ! ! D31 D(10,9,11,3) 92.1198 estimate D2E/DX2 ! ! D32 D(10,9,11,13) -167.6756 estimate D2E/DX2 ! ! D33 D(10,9,11,14) -14.4484 estimate D2E/DX2 ! ! D34 D(12,9,11,3) -72.1873 estimate D2E/DX2 ! ! D35 D(12,9,11,13) 28.0173 estimate D2E/DX2 ! ! D36 D(12,9,11,14) -178.7555 estimate D2E/DX2 ! ! D37 D(10,9,12,4) -92.1198 estimate D2E/DX2 ! ! D38 D(10,9,12,15) 167.6757 estimate D2E/DX2 ! ! D39 D(10,9,12,16) 14.4486 estimate D2E/DX2 ! ! D40 D(11,9,12,4) 72.1873 estimate D2E/DX2 ! ! D41 D(11,9,12,15) -28.0172 estimate D2E/DX2 ! ! D42 D(11,9,12,16) 178.7557 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 1.333124 -0.192406 0.594160 2 1 0 1.476509 -0.229099 1.659938 3 6 0 0.925310 -1.345565 -0.047573 4 6 0 1.253661 1.047498 -0.009359 5 1 0 0.963959 -1.401429 -1.118356 6 1 0 0.982310 -2.291439 0.458519 7 1 0 1.310531 1.124422 -1.078021 8 1 0 1.561083 1.926741 0.525880 9 6 0 -1.333124 0.192406 -0.594160 10 1 0 -1.476509 0.229099 -1.659938 11 6 0 -1.253661 -1.047498 0.009359 12 6 0 -0.925310 1.345565 0.047573 13 1 0 -1.310531 -1.124422 1.078021 14 1 0 -1.561083 -1.926741 -0.525880 15 1 0 -0.963959 1.401429 1.118356 16 1 0 -0.982310 2.291439 -0.458519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076006 0.000000 3 C 1.381271 2.113271 0.000000 4 C 1.381271 2.113271 2.415787 0.000000 5 H 2.128551 3.058755 1.072935 2.703895 0.000000 6 H 2.132465 2.437393 1.074270 3.382461 1.810798 7 H 2.128552 3.058756 2.703896 1.072936 2.549835 8 H 2.132466 2.437394 3.382461 1.074270 3.759891 9 C 2.944328 3.626660 2.786510 2.786510 2.844588 10 H 3.626660 4.466748 3.293634 3.293634 2.984597 11 C 2.786510 3.293634 2.200000 3.267419 2.512936 12 C 2.786510 3.293634 3.267419 2.200000 3.531955 13 H 2.844590 2.984598 2.512937 3.531956 3.173974 14 H 3.555115 4.109350 2.597825 4.127430 2.646284 15 H 2.844588 2.984597 3.531955 2.512936 4.071334 16 H 3.555117 4.109351 4.127431 2.597827 4.226183 6 7 8 9 10 6 H 0.000000 7 H 3.759892 0.000000 8 H 4.258234 1.810798 0.000000 9 C 3.555117 2.844590 3.555115 0.000000 10 H 4.109351 2.984598 4.109350 1.076006 0.000000 11 C 2.597827 3.531956 4.127430 1.381271 2.113271 12 C 4.127431 2.512937 2.597825 1.381271 2.113271 13 H 2.646287 4.071337 4.226183 2.128552 3.058756 14 H 2.751526 4.226183 5.069856 2.132466 2.437394 15 H 4.226183 3.173974 2.646284 2.128551 3.058755 16 H 5.069858 2.646287 2.751526 2.132465 2.437393 11 12 13 14 15 11 C 0.000000 12 C 2.415787 0.000000 13 H 1.072936 2.703896 0.000000 14 H 1.074270 3.382461 1.810798 0.000000 15 H 2.703895 1.072935 2.549835 3.759891 0.000000 16 H 3.382461 1.074270 3.759892 4.258234 1.810798 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333124 -0.192406 0.594160 2 1 0 1.476509 -0.229099 1.659938 3 6 0 0.925310 -1.345565 -0.047573 4 6 0 1.253661 1.047498 -0.009359 5 1 0 0.963959 -1.401429 -1.118356 6 1 0 0.982310 -2.291439 0.458519 7 1 0 1.310531 1.124422 -1.078021 8 1 0 1.561083 1.926741 0.525880 9 6 0 -1.333124 0.192406 -0.594160 10 1 0 -1.476509 0.229099 -1.659938 11 6 0 -1.253661 -1.047498 0.009359 12 6 0 -0.925310 1.345565 0.047573 13 1 0 -1.310531 -1.124422 1.078021 14 1 0 -1.561083 -1.926741 -0.525880 15 1 0 -0.963959 1.401429 1.118356 16 1 0 -0.982310 2.291439 -0.458519 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620645 3.6639863 2.3303153 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 227.7257956582 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) = -231.615185215 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17052 -11.16987 -11.16962 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08959 -1.03948 -0.94005 -0.87945 Alpha occ. eigenvalues -- -0.75809 -0.74722 -0.65312 -0.63691 -0.60333 Alpha occ. eigenvalues -- -0.57885 -0.52958 -0.51242 -0.50420 -0.49621 Alpha occ. eigenvalues -- -0.47975 -0.30273 -0.30061 Alpha virt. eigenvalues -- 0.15808 0.16893 0.28181 0.28804 0.31318 Alpha virt. eigenvalues -- 0.31967 0.32718 0.32982 0.37699 0.38176 Alpha virt. eigenvalues -- 0.38743 0.38748 0.41748 0.53950 0.53999 Alpha virt. eigenvalues -- 0.58241 0.58631 0.87536 0.88079 0.88569 Alpha virt. eigenvalues -- 0.93206 0.98204 0.99652 1.06224 1.07160 Alpha virt. eigenvalues -- 1.07230 1.08358 1.11648 1.13233 1.18320 Alpha virt. eigenvalues -- 1.24309 1.30019 1.30324 1.31634 1.33877 Alpha virt. eigenvalues -- 1.34736 1.38110 1.40393 1.41085 1.43301 Alpha virt. eigenvalues -- 1.46196 1.51050 1.60774 1.64791 1.65621 Alpha virt. eigenvalues -- 1.75775 1.86357 1.97277 2.23376 2.26183 Alpha virt. eigenvalues -- 2.66232 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272811 0.405890 0.441303 0.441303 -0.051667 -0.046108 2 H 0.405890 0.464216 -0.040899 -0.040899 0.002196 -0.002141 3 C 0.441303 -0.040899 5.304108 -0.106064 0.397102 0.389709 4 C 0.441303 -0.040899 -0.106064 5.304108 0.000582 0.003066 5 H -0.051667 0.002196 0.397102 0.000582 0.469756 -0.023636 6 H -0.046108 -0.002141 0.389709 0.003066 -0.023636 0.470971 7 H -0.051667 0.002196 0.000582 0.397102 0.001814 -0.000016 8 H -0.046108 -0.002141 0.003066 0.389709 -0.000016 -0.000058 9 C -0.038495 0.000026 -0.036308 -0.036308 -0.003742 0.000511 10 H 0.000026 0.000003 0.000132 0.000132 0.000266 -0.000007 11 C -0.036308 0.000132 0.096417 -0.016848 -0.011848 -0.006569 12 C -0.036308 0.000132 -0.016848 0.096417 0.000322 0.000123 13 H -0.003742 0.000266 -0.011848 0.000322 0.000523 -0.000245 14 H 0.000511 -0.000007 -0.006569 0.000123 -0.000245 -0.000047 15 H -0.003742 0.000266 0.000322 -0.011848 0.000002 -0.000005 16 H 0.000511 -0.000007 0.000123 -0.006569 -0.000005 0.000000 7 8 9 10 11 12 1 C -0.051667 -0.046108 -0.038495 0.000026 -0.036308 -0.036308 2 H 0.002196 -0.002141 0.000026 0.000003 0.000132 0.000132 3 C 0.000582 0.003066 -0.036308 0.000132 0.096417 -0.016848 4 C 0.397102 0.389709 -0.036308 0.000132 -0.016848 0.096417 5 H 0.001814 -0.000016 -0.003742 0.000266 -0.011848 0.000322 6 H -0.000016 -0.000058 0.000511 -0.000007 -0.006569 0.000123 7 H 0.469756 -0.023636 -0.003742 0.000266 0.000322 -0.011848 8 H -0.023636 0.470971 0.000511 -0.000007 0.000123 -0.006569 9 C -0.003742 0.000511 5.272811 0.405890 0.441303 0.441303 10 H 0.000266 -0.000007 0.405890 0.464216 -0.040899 -0.040899 11 C 0.000322 0.000123 0.441303 -0.040899 5.304108 -0.106064 12 C -0.011848 -0.006569 0.441303 -0.040899 -0.106064 5.304108 13 H 0.000002 -0.000005 -0.051667 0.002196 0.397102 0.000582 14 H -0.000005 0.000000 -0.046108 -0.002141 0.389709 0.003066 15 H 0.000523 -0.000245 -0.051667 0.002196 0.000582 0.397102 16 H -0.000245 -0.000047 -0.046108 -0.002141 0.003066 0.389709 13 14 15 16 1 C -0.003742 0.000511 -0.003742 0.000511 2 H 0.000266 -0.000007 0.000266 -0.000007 3 C -0.011848 -0.006569 0.000322 0.000123 4 C 0.000322 0.000123 -0.011848 -0.006569 5 H 0.000523 -0.000245 0.000002 -0.000005 6 H -0.000245 -0.000047 -0.000005 0.000000 7 H 0.000002 -0.000005 0.000523 -0.000245 8 H -0.000005 0.000000 -0.000245 -0.000047 9 C -0.051667 -0.046108 -0.051667 -0.046108 10 H 0.002196 -0.002141 0.002196 -0.002141 11 C 0.397102 0.389709 0.000582 0.003066 12 C 0.000582 0.003066 0.397102 0.389709 13 H 0.469756 -0.023636 0.001814 -0.000016 14 H -0.023636 0.470971 -0.000016 -0.000058 15 H 0.001814 -0.000016 0.469756 -0.023636 16 H -0.000016 -0.000058 -0.023636 0.470971 Mulliken charges: 1 1 C -0.248211 2 H 0.210773 3 C -0.414329 4 C -0.414329 5 H 0.218596 6 H 0.214452 7 H 0.218596 8 H 0.214452 9 C -0.248211 10 H 0.210773 11 C -0.414329 12 C -0.414329 13 H 0.218596 14 H 0.214452 15 H 0.218596 16 H 0.214452 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037438 3 C 0.018719 4 C 0.018719 9 C -0.037438 11 C 0.018719 12 C 0.018719 Electronic spatial extent (au): = 594.6241 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= -44.2666 YY= -35.7845 ZZ= -36.1538 XY= 1.1819 XZ= 0.2602 YZ= -0.0272 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.5316 YY= 2.9505 ZZ= 2.5811 XY= 1.1819 XZ= 0.2602 YZ= -0.0272 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= -431.7107 YYYY= -309.3405 ZZZZ= -97.3752 XXXY= 12.0558 XXXZ= -29.4924 YYYX= 5.8309 YYYZ= 0.8173 ZZZX= -26.7497 ZZZY= 1.9140 XXYY= -116.9211 XXZZ= -76.7956 YYZZ= -69.3198 XXYZ= 1.8290 YYXZ= -6.0188 ZZXY= 1.2946 N-N= 2.277257956582D+02 E-N=-9.937246362218D+02 KE= 2.311161093939D+02 Symmetry AG KE= 1.142072276720D+02 Symmetry AU KE= 1.169088817220D+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 -0.000010307 0.000000913 0.000022432 2 1 0.000020186 -0.000002457 -0.000016539 3 6 -0.011158375 0.001458197 0.000279800 4 6 -0.011140098 0.001592727 0.000281913 5 1 -0.000021115 0.000018814 0.000014286 6 1 -0.000031452 0.000011666 0.000012683 7 1 -0.000025509 -0.000012986 0.000013813 8 1 -0.000033359 -0.000003230 0.000012487 9 6 0.000010307 -0.000000913 -0.000022432 10 1 -0.000020186 0.000002457 0.000016539 11 6 0.011140098 -0.001592727 -0.000281913 12 6 0.011158375 -0.001458197 -0.000279800 13 1 0.000025509 0.000012986 -0.000013813 14 1 0.000033359 0.000003230 -0.000012487 15 1 0.000021115 -0.000018814 -0.000014286 16 1 0.000031452 -0.000011666 -0.000012683 ------------------------------------------------------------------- Cartesian Forces: Max 0.011158375 RMS 0.003249602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011308530 RMS 0.001704885 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071901 RMS(Int)= 0.00014021 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332491 -0.192350 0.594116 2 1 0 1.475917 -0.229097 1.659887 3 6 0 0.924096 -1.345360 -0.047536 4 6 0 1.253574 1.047551 -0.009459 5 1 0 0.962694 -1.401236 -1.118320 6 1 0 0.980802 -2.291236 0.458585 7 1 0 1.310394 1.124462 -1.078125 8 1 0 1.561325 1.926707 0.525733 9 6 0 -1.332500 0.192288 -0.594117 10 1 0 -1.475938 0.228940 -1.659890 11 6 0 -1.252437 -1.047626 0.009322 12 6 0 -0.925211 1.345589 0.047675 13 1 0 -1.309261 -1.124575 1.077985 14 1 0 -1.559576 -1.926950 -0.525945 15 1 0 -0.963817 1.401427 1.118461 16 1 0 -0.982552 2.291466 -0.458373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076006 0.000000 3 C 1.381281 2.113254 0.000000 4 C 1.381262 2.113287 2.415787 0.000000 5 H 2.128519 3.058716 1.072935 2.703838 0.000000 6 H 2.132458 2.437351 1.074270 3.382450 1.810817 7 H 2.128584 3.058795 2.703953 1.072936 2.549835 8 H 2.132473 2.437435 3.382472 1.074270 3.759850 9 C 2.943132 3.625646 2.784840 2.785871 2.842890 10 H 3.625646 4.465889 3.292152 3.293066 2.982901 11 C 2.784840 3.292152 2.197537 3.266529 2.510661 12 C 2.785871 3.293066 3.266528 2.199817 3.531116 13 H 2.842891 2.982902 2.510662 3.531117 3.172078 14 H 3.553509 4.107893 2.595331 4.126527 2.643696 15 H 2.843958 2.983966 3.531091 2.512818 4.070572 16 H 3.554786 4.109056 4.126814 2.597905 4.225584 6 7 8 9 10 6 H 0.000000 7 H 3.759934 0.000000 8 H 4.258234 1.810780 0.000000 9 C 3.553510 2.843959 3.554785 0.000000 10 H 4.107894 2.983967 4.109054 1.076006 0.000000 11 C 2.595333 3.531092 4.126814 1.381281 2.113254 12 C 4.126528 2.512818 2.597903 1.381262 2.113287 13 H 2.643698 4.070574 4.225585 2.128519 3.058716 14 H 2.748731 4.225251 5.069193 2.132458 2.437352 15 H 4.225250 3.173915 2.646429 2.128584 3.058795 16 H 5.069194 2.646431 2.751877 2.132473 2.437435 11 12 13 14 15 11 C 0.000000 12 C 2.415787 0.000000 13 H 1.072936 2.703839 0.000000 14 H 1.074270 3.382450 1.810816 0.000000 15 H 2.703952 1.072935 2.549835 3.759933 0.000000 16 H 3.382472 1.074270 3.759850 4.258234 1.810780 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 1.439633 -0.000041 0.304896 2 1 0 1.802595 -0.000090 1.317836 3 6 0 1.069123 -1.207865 -0.253514 4 6 0 1.070207 1.207922 -0.253882 5 1 0 0.894158 -1.274907 -1.309962 6 1 0 1.356939 -2.129130 0.218172 7 1 0 0.895244 1.274928 -1.310333 8 1 0 1.358622 2.129103 0.217603 9 6 0 -1.439633 -0.000041 -0.304896 10 1 0 -1.802595 -0.000089 -1.317836 11 6 0 -1.069123 -1.207865 0.253514 12 6 0 -1.070207 1.207922 0.253882 13 1 0 -0.894159 -1.274908 1.309962 14 1 0 -1.356937 -2.129130 -0.218173 15 1 0 -0.895243 1.274927 1.310333 16 1 0 -1.358623 2.129103 -0.217602 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5621299 3.6674153 2.3316850 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 227.7651867222 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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\chair_opt_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992255 0.000814 -0.103567 -0.068575 Ang= 14.27 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) = -231.615241564 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 0.000157348 0.000257794 0.000048343 2 1 0.000018314 0.000005935 -0.000015405 3 6 -0.011346829 0.001356262 0.000178016 4 6 -0.010973756 0.001427061 0.000361239 5 1 0.000061726 -0.000004707 0.000013169 6 1 0.000014003 0.000004416 0.000002168 7 1 -0.000041544 -0.000014945 0.000016721 8 1 -0.000051446 -0.000000881 0.000021371 9 6 -0.000081868 0.000292313 -0.000039558 10 1 -0.000016119 0.000010065 0.000015660 11 6 0.011293705 -0.001744783 -0.000184185 12 6 0.010953907 -0.001570381 -0.000363563 13 1 -0.000060610 0.000012618 -0.000013075 14 1 -0.000012415 0.000008160 -0.000002010 15 1 0.000036043 -0.000024927 -0.000017325 16 1 0.000049542 -0.000013999 -0.000021565 ------------------------------------------------------------------- Cartesian Forces: Max 0.011346829 RMS 0.003248820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011230686 RMS 0.001687281 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071901 RMS(Int)= 0.00014021 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332500 -0.192288 0.594117 2 1 0 1.475938 -0.228940 1.659890 3 6 0 0.925211 -1.345589 -0.047675 4 6 0 1.252437 1.047626 -0.009322 5 1 0 0.963817 -1.401427 -1.118461 6 1 0 0.982552 -2.291466 0.458373 7 1 0 1.309261 1.124575 -1.077985 8 1 0 1.559576 1.926950 0.525945 9 6 0 -1.332491 0.192350 -0.594116 10 1 0 -1.475917 0.229097 -1.659887 11 6 0 -1.253574 -1.047551 0.009459 12 6 0 -0.924096 1.345360 0.047536 13 1 0 -1.310394 -1.124462 1.078125 14 1 0 -1.561325 -1.926707 -0.525733 15 1 0 -0.962694 1.401236 1.118320 16 1 0 -0.980802 2.291236 -0.458585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076006 0.000000 3 C 1.381262 2.113287 0.000000 4 C 1.381281 2.113254 2.415787 0.000000 5 H 2.128584 3.058795 1.072935 2.703952 0.000000 6 H 2.132473 2.437435 1.074270 3.382472 1.810780 7 H 2.128519 3.058716 2.703839 1.072936 2.549835 8 H 2.132458 2.437352 3.382450 1.074270 3.759933 9 C 2.943132 3.625646 2.785871 2.784840 2.843958 10 H 3.625646 4.465889 3.293066 3.292152 2.983966 11 C 2.785871 3.293066 2.199817 3.266529 2.512818 12 C 2.784840 3.292152 3.266528 2.197537 3.531091 13 H 2.843959 2.983967 2.512818 3.531092 3.173915 14 H 3.554785 4.109054 2.597903 4.126814 2.646429 15 H 2.842890 2.982901 3.531116 2.510661 4.070572 16 H 3.553510 4.107894 4.126528 2.595333 4.225250 6 7 8 9 10 6 H 0.000000 7 H 3.759850 0.000000 8 H 4.258234 1.810816 0.000000 9 C 3.554786 2.842891 3.553509 0.000000 10 H 4.109056 2.982902 4.107893 1.076006 0.000000 11 C 2.597905 3.531117 4.126527 1.381262 2.113287 12 C 4.126814 2.510662 2.595331 1.381281 2.113254 13 H 2.646431 4.070574 4.225251 2.128584 3.058795 14 H 2.751877 4.225585 5.069193 2.132473 2.437435 15 H 4.225584 3.172078 2.643696 2.128519 3.058716 16 H 5.069194 2.643698 2.748731 2.132458 2.437351 11 12 13 14 15 11 C 0.000000 12 C 2.415787 0.000000 13 H 1.072936 2.703953 0.000000 14 H 1.074270 3.382472 1.810780 0.000000 15 H 2.703838 1.072935 2.549835 3.759850 0.000000 16 H 3.382450 1.074270 3.759934 4.258234 1.810817 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 1.439633 0.000041 0.304896 2 1 0 1.802595 0.000089 1.317836 3 6 0 1.070207 -1.207922 -0.253882 4 6 0 1.069123 1.207865 -0.253514 5 1 0 0.895243 -1.274927 -1.310333 6 1 0 1.358623 -2.129103 0.217602 7 1 0 0.894159 1.274908 -1.309962 8 1 0 1.356937 2.129130 0.218173 9 6 0 -1.439633 0.000041 -0.304896 10 1 0 -1.802595 0.000090 -1.317836 11 6 0 -1.070207 -1.207922 0.253882 12 6 0 -1.069123 1.207865 0.253514 13 1 0 -0.895244 -1.274928 1.310333 14 1 0 -1.358622 -2.129103 -0.217603 15 1 0 -0.894158 1.274907 1.309962 16 1 0 -1.356939 2.129130 -0.218172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5621299 3.6674153 2.3316850 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 227.7651867222 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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\chair_opt_d.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) = -231.615241564 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 0.000081869 -0.000292311 0.000039562 2 1 0.000016119 -0.000010064 -0.000015665 3 6 -0.010953907 0.001570386 0.000363565 4 6 -0.011293701 0.001744773 0.000184187 5 1 -0.000036040 0.000024925 0.000017325 6 1 -0.000049543 0.000013997 0.000021565 7 1 0.000060607 -0.000012615 0.000013074 8 1 0.000012418 -0.000008158 0.000002010 9 6 -0.000157348 -0.000257791 -0.000048347 10 1 -0.000018314 -0.000005935 0.000015409 11 6 0.010973757 -0.001427055 -0.000361241 12 6 0.011346822 -0.001356270 -0.000178019 13 1 0.000041540 0.000014944 -0.000016721 14 1 0.000051446 0.000000878 -0.000021371 15 1 -0.000061722 0.000004709 -0.000013167 16 1 -0.000014005 -0.000004413 -0.000002168 ------------------------------------------------------------------- Cartesian Forces: Max 0.011346822 RMS 0.003248819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011230681 RMS 0.001687281 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 --- -0.04997 0.00791 0.01524 0.01791 0.02378 Eigenvalues --- 0.02415 0.03567 0.04672 0.06020 0.06105 Eigenvalues --- 0.06214 0.06347 0.06740 0.07182 0.07292 Eigenvalues --- 0.07920 0.07991 0.07995 0.08308 0.08368 Eigenvalues --- 0.08962 0.09374 0.11171 0.13942 0.15171 Eigenvalues --- 0.15473 0.16911 0.22055 0.36481 0.36481 Eigenvalues --- 0.36696 0.36696 0.36696 0.36696 0.36862 Eigenvalues --- 0.36862 0.36862 0.36863 0.44556 0.48161 Eigenvalues --- 0.48871 0.48889 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A25 1 -0.62217 0.60969 -0.11283 -0.11283 0.11106 A12 R11 R2 R12 R3 1 0.11106 -0.09014 -0.09014 0.08972 0.08972 RFO step: Lambda0=4.001007198D-07 Lambda=-6.93563633D-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)= 0.03290304 RMS(Int)= 0.00120634 Iteration 2 RMS(Cart)= 0.00160438 RMS(Int)= 0.00018703 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00018703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 -0.00001 0.00000 0.00011 0.00011 2.03347 R2 2.61022 0.00004 0.00000 0.00208 0.00208 2.61230 R3 2.61022 0.00004 0.00000 0.00336 0.00336 2.61358 R4 2.02755 -0.00002 0.00000 0.00011 0.00011 2.02766 R5 2.03008 -0.00001 0.00000 0.00056 0.00056 2.03063 R6 4.15740 -0.01131 0.00000 -0.21011 -0.21010 3.94730 R7 2.02755 -0.00002 0.00000 0.00016 0.00016 2.02771 R8 2.03008 -0.00001 0.00000 0.00057 0.00057 2.03065 R9 4.15740 -0.01131 0.00000 -0.20444 -0.20444 3.95296 R10 2.03336 -0.00001 0.00000 0.00011 0.00011 2.03347 R11 2.61022 0.00004 0.00000 0.00208 0.00208 2.61230 R12 2.61022 0.00004 0.00000 0.00336 0.00336 2.61358 R13 2.02755 -0.00002 0.00000 0.00011 0.00011 2.02766 R14 2.03008 -0.00001 0.00000 0.00056 0.00056 2.03063 R15 2.02755 -0.00002 0.00000 0.00016 0.00016 2.02771 R16 2.03008 -0.00001 0.00000 0.00057 0.00057 2.03065 A1 2.06128 0.00000 0.00000 0.00273 0.00267 2.06395 A2 2.06128 0.00000 0.00000 0.00289 0.00283 2.06411 A3 2.12872 0.00001 0.00000 -0.01480 -0.01537 2.11335 A4 2.09035 0.00000 0.00000 -0.00567 -0.00623 2.08412 A5 2.09501 0.00001 0.00000 -0.00751 -0.00775 2.08726 A6 1.73888 0.00000 0.00000 0.01960 0.01982 1.75870 A7 2.00689 0.00001 0.00000 -0.00616 -0.00644 2.00045 A8 1.63941 -0.00002 0.00000 0.01563 0.01565 1.65505 A9 1.73114 -0.00001 0.00000 0.00764 0.00758 1.73871 A10 2.09035 0.00000 0.00000 -0.00627 -0.00683 2.08352 A11 2.09501 0.00001 0.00000 -0.00725 -0.00749 2.08752 A12 1.73888 0.00000 0.00000 0.01866 0.01887 1.75775 A13 2.00689 0.00001 0.00000 -0.00641 -0.00672 2.00017 A14 1.63941 -0.00002 0.00000 0.01698 0.01700 1.65641 A15 1.73113 -0.00001 0.00000 0.00856 0.00851 1.73964 A16 2.06128 0.00000 0.00000 0.00273 0.00267 2.06395 A17 2.06128 0.00000 0.00000 0.00290 0.00283 2.06411 A18 2.12872 0.00001 0.00000 -0.01480 -0.01537 2.11335 A19 1.73888 0.00000 0.00000 0.01960 0.01983 1.75870 A20 1.63941 -0.00002 0.00000 0.01563 0.01565 1.65505 A21 1.73113 -0.00001 0.00000 0.00764 0.00758 1.73871 A22 2.09035 0.00000 0.00000 -0.00567 -0.00623 2.08412 A23 2.09501 0.00001 0.00000 -0.00751 -0.00775 2.08726 A24 2.00689 0.00001 0.00000 -0.00616 -0.00644 2.00045 A25 1.73888 0.00000 0.00000 0.01866 0.01887 1.75775 A26 1.63941 -0.00002 0.00000 0.01698 0.01700 1.65641 A27 1.73114 -0.00001 0.00000 0.00856 0.00851 1.73964 A28 2.09035 0.00000 0.00000 -0.00627 -0.00683 2.08352 A29 2.09501 0.00001 0.00000 -0.00725 -0.00749 2.08752 A30 2.00689 0.00001 0.00000 -0.00641 -0.00672 2.00017 D1 -2.92649 -0.00001 0.00000 0.02208 0.02203 -2.90446 D2 -0.25218 0.00002 0.00000 -0.02627 -0.02620 -0.27837 D3 1.60779 0.00001 0.00000 -0.00687 -0.00688 1.60092 D4 0.48899 -0.00001 0.00000 0.06007 0.05992 0.54891 D5 -3.11987 0.00002 0.00000 0.01171 0.01169 -3.10818 D6 -1.25991 0.00001 0.00000 0.03112 0.03102 -1.22889 D7 2.92649 0.00001 0.00000 -0.02400 -0.02394 2.90256 D8 0.25217 -0.00002 0.00000 0.02580 0.02572 0.27789 D9 -1.60779 -0.00001 0.00000 0.00580 0.00580 -1.60199 D10 -0.48899 0.00001 0.00000 -0.06201 -0.06185 -0.55085 D11 3.11987 -0.00002 0.00000 -0.01221 -0.01220 3.10767 D12 1.25991 -0.00001 0.00000 -0.03221 -0.03212 1.22779 D13 0.96007 -0.00001 0.00000 0.00420 0.00408 0.96414 D14 -1.15342 0.00000 0.00000 0.00273 0.00259 -1.15083 D15 3.10335 -0.00001 0.00000 0.00451 0.00448 3.10783 D16 -1.15342 0.00000 0.00000 0.00273 0.00259 -1.15083 D17 3.01628 0.00001 0.00000 0.00126 0.00110 3.01738 D18 0.98987 0.00000 0.00000 0.00303 0.00299 0.99286 D19 3.10335 -0.00001 0.00000 0.00451 0.00448 3.10783 D20 0.98987 0.00000 0.00000 0.00304 0.00299 0.99286 D21 -1.03654 0.00000 0.00000 0.00481 0.00487 -1.03167 D22 -0.96007 0.00001 0.00000 -0.00240 -0.00226 -0.96233 D23 1.15342 0.00000 0.00000 -0.00137 -0.00123 1.15218 D24 -3.10335 0.00001 0.00000 -0.00298 -0.00293 -3.10629 D25 1.15342 0.00000 0.00000 -0.00137 -0.00123 1.15218 D26 -3.01628 -0.00001 0.00000 -0.00034 -0.00021 -3.01649 D27 -0.98987 0.00000 0.00000 -0.00195 -0.00191 -0.99178 D28 -3.10335 0.00001 0.00000 -0.00298 -0.00293 -3.10629 D29 -0.98987 0.00000 0.00000 -0.00195 -0.00191 -0.99178 D30 1.03654 0.00000 0.00000 -0.00357 -0.00361 1.03294 D31 1.60779 0.00001 0.00000 -0.00687 -0.00688 1.60092 D32 -2.92649 -0.00001 0.00000 0.02208 0.02203 -2.90446 D33 -0.25217 0.00002 0.00000 -0.02628 -0.02620 -0.27837 D34 -1.25991 0.00001 0.00000 0.03112 0.03102 -1.22889 D35 0.48899 -0.00001 0.00000 0.06007 0.05992 0.54891 D36 -3.11987 0.00002 0.00000 0.01171 0.01169 -3.10818 D37 -1.60779 -0.00001 0.00000 0.00579 0.00580 -1.60199 D38 2.92649 0.00001 0.00000 -0.02400 -0.02394 2.90256 D39 0.25218 -0.00002 0.00000 0.02580 0.02572 0.27789 D40 1.25991 -0.00001 0.00000 -0.03221 -0.03212 1.22779 D41 -0.48899 0.00001 0.00000 -0.06201 -0.06185 -0.55085 D42 3.11987 -0.00002 0.00000 -0.01221 -0.01220 3.10767 Item Value Threshold Converged? Maximum Force 0.011309 0.000450 NO RMS Force 0.001705 0.000300 NO Maximum Displacement 0.105197 0.001800 NO RMS Displacement 0.034385 0.001200 NO Predicted change in Energy=-3.486765D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.305881 -0.189110 0.593456 2 1 0 1.454663 -0.227082 1.658509 3 6 0 0.870777 -1.333867 -0.047767 4 6 0 1.199555 1.051191 -0.009179 5 1 0 0.924404 -1.391125 -1.117890 6 1 0 0.936502 -2.281261 0.455037 7 1 0 1.273269 1.125596 -1.077076 8 1 0 1.516461 1.929077 0.523352 9 6 0 -1.306003 0.188221 -0.593471 10 1 0 -1.454933 0.225112 -1.658541 11 6 0 -1.197994 -1.050928 0.009684 12 6 0 -0.872208 1.334556 0.047278 13 1 0 -1.269660 -1.125140 1.077707 14 1 0 -1.514242 -1.929388 -0.522277 15 1 0 -0.927754 1.392555 1.117288 16 1 0 -0.938719 2.281593 -0.456112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076065 0.000000 3 C 1.382372 2.115957 0.000000 4 C 1.383047 2.116659 2.407921 0.000000 5 H 2.125810 3.056887 1.072994 2.696266 0.000000 6 H 2.129013 2.436490 1.074564 3.374896 1.807370 7 H 2.126074 3.057134 2.696374 1.073020 2.541113 8 H 2.129782 2.437503 3.374891 1.074572 3.750726 9 C 2.893634 3.586805 2.711626 2.713657 2.782816 10 H 3.586805 4.435431 3.230161 3.232508 2.926734 11 C 2.711625 3.230160 2.088820 3.188652 2.427288 12 C 2.713658 3.232508 3.188653 2.091814 3.466232 13 H 2.782816 2.926734 2.427289 3.466231 3.115334 14 H 3.496645 4.058087 2.503622 4.063473 2.567387 15 H 2.786609 2.931221 3.467773 2.431235 4.021863 16 H 3.499170 4.061200 4.063566 2.507160 4.171094 6 7 8 9 10 6 H 0.000000 7 H 3.750660 0.000000 8 H 4.250643 1.807234 0.000000 9 C 3.496646 2.786609 3.499169 0.000000 10 H 4.058088 2.931221 4.061199 1.076065 0.000000 11 C 2.503623 3.467772 4.063564 1.382372 2.115957 12 C 4.063475 2.431236 2.507159 1.383047 2.116660 13 H 2.567388 4.021863 4.171093 2.125811 3.056887 14 H 2.661786 4.172642 5.016598 2.129013 2.436490 15 H 4.172643 3.119456 2.571926 2.126074 3.057134 16 H 5.016600 2.571928 2.666744 2.129782 2.437504 11 12 13 14 15 11 C 0.000000 12 C 2.407921 0.000000 13 H 1.072994 2.696267 0.000000 14 H 1.074564 3.374897 1.807370 0.000000 15 H 2.696373 1.073020 2.541113 3.750660 0.000000 16 H 3.374890 1.074571 3.750726 4.250643 1.807234 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 1.417620 -0.000449 0.289195 2 1 0 1.800446 -0.000992 1.294858 3 6 0 1.012210 -1.203722 -0.257365 4 6 0 1.013780 1.204198 -0.257212 5 1 0 0.836763 -1.270082 -1.313836 6 1 0 1.315045 -2.125316 0.204850 7 1 0 0.840313 1.271029 -1.314007 8 1 0 1.317444 2.125326 0.205407 9 6 0 -1.417620 -0.000462 -0.289195 10 1 0 -1.800446 -0.001010 -1.294858 11 6 0 -1.012197 -1.203732 0.257365 12 6 0 -1.013793 1.204189 0.257212 13 1 0 -0.836750 -1.270090 1.313836 14 1 0 -1.315022 -2.125329 -0.204850 15 1 0 -0.840326 1.271020 1.314007 16 1 0 -1.317467 2.125313 -0.205407 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5956227 3.9015350 2.4279339 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 230.5988151527 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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\chair_opt_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000000 -0.006518 -0.000003 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) = -231.618534947 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 0.002776936 0.000299804 0.001370393 2 1 -0.000086162 0.000040863 -0.000121193 3 6 -0.006737546 -0.001056023 -0.000566793 4 6 -0.006088023 0.002140411 -0.000121987 5 1 0.001087154 -0.000427172 -0.000238986 6 1 0.000481379 -0.000503022 -0.000156814 7 1 0.000931254 0.000150496 -0.000227691 8 1 0.000527042 0.000332513 -0.000087796 9 6 -0.002587770 0.001078854 -0.001348377 10 1 0.000093473 0.000012421 0.000122044 11 6 0.006201628 -0.002848773 0.000504458 12 6 0.006439035 0.000416766 0.000162801 13 1 -0.001162974 -0.000125866 0.000230015 14 1 -0.000599734 -0.000359261 0.000143110 15 1 -0.000857354 0.000388554 0.000236438 16 1 -0.000418338 0.000459435 0.000100376 ------------------------------------------------------------------- Cartesian Forces: Max 0.006737546 RMS 0.002056116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003709698 RMS 0.000826328 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 --- -0.04981 0.00816 0.01448 0.01859 0.02389 Eigenvalues --- 0.02438 0.03563 0.04608 0.06029 0.06151 Eigenvalues --- 0.06266 0.06330 0.06899 0.07166 0.07304 Eigenvalues --- 0.07842 0.07999 0.08008 0.08430 0.08450 Eigenvalues --- 0.09092 0.09406 0.11327 0.14187 0.14967 Eigenvalues --- 0.15308 0.16923 0.22066 0.36481 0.36481 Eigenvalues --- 0.36696 0.36696 0.36696 0.36700 0.36862 Eigenvalues --- 0.36862 0.36863 0.36864 0.44423 0.48015 Eigenvalues --- 0.48871 0.49011 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A12 1 0.62172 -0.61162 0.11259 0.11259 -0.11050 A25 R11 R2 R12 R3 1 -0.11050 0.09037 0.09037 -0.08971 -0.08971 RFO step: Lambda0=7.947383755D-09 Lambda=-1.60754463D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01991150 RMS(Int)= 0.00036756 Iteration 2 RMS(Cart)= 0.00026641 RMS(Int)= 0.00026253 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03347 -0.00013 0.00000 -0.00055 -0.00055 2.03291 R2 2.61230 0.00295 0.00000 0.01189 0.01189 2.62419 R3 2.61358 0.00217 0.00000 0.01077 0.01078 2.62436 R4 2.02766 0.00032 0.00000 0.00164 0.00164 2.02930 R5 2.03063 0.00040 0.00000 0.00236 0.00236 2.03300 R6 3.94730 -0.00346 0.00000 -0.14476 -0.14476 3.80253 R7 2.02771 0.00030 0.00000 0.00164 0.00164 2.02935 R8 2.03065 0.00038 0.00000 0.00231 0.00231 2.03295 R9 3.95296 -0.00371 0.00000 -0.14710 -0.14710 3.80586 R10 2.03347 -0.00013 0.00000 -0.00055 -0.00055 2.03291 R11 2.61230 0.00295 0.00000 0.01189 0.01189 2.62419 R12 2.61358 0.00217 0.00000 0.01078 0.01078 2.62436 R13 2.02766 0.00032 0.00000 0.00164 0.00164 2.02930 R14 2.03063 0.00040 0.00000 0.00236 0.00236 2.03300 R15 2.02771 0.00030 0.00000 0.00164 0.00164 2.02935 R16 2.03065 0.00038 0.00000 0.00231 0.00231 2.03295 A1 2.06395 -0.00009 0.00000 -0.00128 -0.00137 2.06258 A2 2.06411 -0.00014 0.00000 -0.00185 -0.00193 2.06218 A3 2.11335 0.00017 0.00000 -0.00838 -0.00905 2.10430 A4 2.08412 -0.00027 0.00000 -0.00921 -0.01003 2.07409 A5 2.08726 0.00010 0.00000 -0.00638 -0.00679 2.08047 A6 1.75870 -0.00005 0.00000 0.01938 0.01950 1.77821 A7 2.00045 -0.00026 0.00000 -0.01276 -0.01333 1.98713 A8 1.65505 0.00067 0.00000 0.02504 0.02511 1.68017 A9 1.73871 0.00025 0.00000 0.01270 0.01267 1.75139 A10 2.08352 -0.00018 0.00000 -0.00862 -0.00941 2.07411 A11 2.08752 0.00003 0.00000 -0.00690 -0.00729 2.08023 A12 1.75775 0.00011 0.00000 0.01980 0.01992 1.77767 A13 2.00017 -0.00021 0.00000 -0.01222 -0.01274 1.98742 A14 1.65641 0.00044 0.00000 0.02380 0.02386 1.68027 A15 1.73964 0.00020 0.00000 0.01213 0.01211 1.75175 A16 2.06395 -0.00009 0.00000 -0.00128 -0.00137 2.06258 A17 2.06411 -0.00014 0.00000 -0.00185 -0.00193 2.06218 A18 2.11335 0.00017 0.00000 -0.00838 -0.00905 2.10430 A19 1.75870 -0.00005 0.00000 0.01938 0.01950 1.77821 A20 1.65505 0.00067 0.00000 0.02504 0.02511 1.68017 A21 1.73871 0.00025 0.00000 0.01270 0.01267 1.75139 A22 2.08412 -0.00027 0.00000 -0.00921 -0.01003 2.07409 A23 2.08726 0.00010 0.00000 -0.00638 -0.00679 2.08047 A24 2.00045 -0.00026 0.00000 -0.01276 -0.01333 1.98713 A25 1.75775 0.00011 0.00000 0.01980 0.01992 1.77767 A26 1.65641 0.00044 0.00000 0.02380 0.02386 1.68027 A27 1.73964 0.00020 0.00000 0.01212 0.01210 1.75175 A28 2.08352 -0.00018 0.00000 -0.00862 -0.00941 2.07411 A29 2.08752 0.00003 0.00000 -0.00690 -0.00729 2.08023 A30 2.00017 -0.00021 0.00000 -0.01222 -0.01275 1.98742 D1 -2.90446 0.00054 0.00000 0.03170 0.03152 -2.87294 D2 -0.27837 -0.00046 0.00000 -0.03284 -0.03270 -0.31107 D3 1.60092 -0.00014 0.00000 -0.00716 -0.00713 1.59379 D4 0.54891 0.00079 0.00000 0.07376 0.07352 0.62243 D5 -3.10818 -0.00021 0.00000 0.00923 0.00929 -3.09889 D6 -1.22889 0.00010 0.00000 0.03491 0.03487 -1.19402 D7 2.90256 -0.00045 0.00000 -0.03023 -0.03008 2.87248 D8 0.27789 0.00041 0.00000 0.03263 0.03249 0.31038 D9 -1.60199 0.00008 0.00000 0.00757 0.00753 -1.59446 D10 -0.55085 -0.00069 0.00000 -0.07220 -0.07197 -0.62282 D11 3.10767 0.00017 0.00000 -0.00934 -0.00940 3.09827 D12 1.22779 -0.00015 0.00000 -0.03441 -0.03436 1.19343 D13 0.96414 -0.00025 0.00000 -0.00569 -0.00579 0.95836 D14 -1.15083 -0.00014 0.00000 -0.00710 -0.00723 -1.15806 D15 3.10783 -0.00007 0.00000 -0.00196 -0.00200 3.10583 D16 -1.15083 -0.00014 0.00000 -0.00710 -0.00723 -1.15806 D17 3.01738 -0.00004 0.00000 -0.00851 -0.00868 3.00871 D18 0.99286 0.00004 0.00000 -0.00337 -0.00344 0.98942 D19 3.10783 -0.00007 0.00000 -0.00196 -0.00200 3.10583 D20 0.99286 0.00004 0.00000 -0.00337 -0.00344 0.98942 D21 -1.03167 0.00011 0.00000 0.00177 0.00179 -1.02988 D22 -0.96233 0.00015 0.00000 0.00463 0.00473 -0.95760 D23 1.15218 0.00011 0.00000 0.00641 0.00655 1.15873 D24 -3.10629 0.00003 0.00000 0.00151 0.00154 -3.10475 D25 1.15218 0.00011 0.00000 0.00641 0.00655 1.15873 D26 -3.01649 0.00006 0.00000 0.00819 0.00836 -3.00812 D27 -0.99178 -0.00002 0.00000 0.00329 0.00336 -0.98842 D28 -3.10629 0.00003 0.00000 0.00151 0.00154 -3.10475 D29 -0.99178 -0.00002 0.00000 0.00329 0.00336 -0.98842 D30 1.03294 -0.00010 0.00000 -0.00162 -0.00165 1.03128 D31 1.60092 -0.00014 0.00000 -0.00716 -0.00713 1.59379 D32 -2.90446 0.00054 0.00000 0.03169 0.03152 -2.87294 D33 -0.27837 -0.00046 0.00000 -0.03284 -0.03270 -0.31107 D34 -1.22889 0.00010 0.00000 0.03491 0.03487 -1.19402 D35 0.54891 0.00079 0.00000 0.07376 0.07352 0.62243 D36 -3.10818 -0.00021 0.00000 0.00923 0.00929 -3.09889 D37 -1.60199 0.00008 0.00000 0.00757 0.00753 -1.59446 D38 2.90256 -0.00045 0.00000 -0.03023 -0.03008 2.87248 D39 0.27789 0.00041 0.00000 0.03263 0.03249 0.31038 D40 1.22779 -0.00015 0.00000 -0.03441 -0.03436 1.19343 D41 -0.55085 -0.00069 0.00000 -0.07220 -0.07197 -0.62282 D42 3.10767 0.00017 0.00000 -0.00934 -0.00940 3.09827 Item Value Threshold Converged? Maximum Force 0.003710 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.073385 0.001800 NO RMS Displacement 0.019884 0.001200 NO Predicted change in Energy=-8.675492D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.295732 -0.187364 0.589866 2 1 0 1.447931 -0.225207 1.654144 3 6 0 0.832516 -1.330934 -0.047364 4 6 0 1.161251 1.058408 -0.008963 5 1 0 0.911590 -1.396258 -1.116315 6 1 0 0.912091 -2.279678 0.453564 7 1 0 1.260022 1.133750 -1.075641 8 1 0 1.491403 1.934009 0.521746 9 6 0 -1.295774 0.187054 -0.589871 10 1 0 -1.447964 0.224967 -1.654147 11 6 0 -1.160354 -1.058396 0.009209 12 6 0 -0.833375 1.331194 0.047123 13 1 0 -1.258694 -1.133482 1.075918 14 1 0 -1.490314 -1.934484 -0.520860 15 1 0 -0.912795 1.396881 1.116053 16 1 0 -0.913263 2.279541 -0.454459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075771 0.000000 3 C 1.388662 2.120494 0.000000 4 C 1.388751 2.120325 2.412156 0.000000 5 H 2.126039 3.055235 1.073860 2.704430 0.000000 6 H 2.131557 2.439132 1.075815 3.379176 1.801376 7 H 2.126154 3.055126 2.704585 1.073887 2.554212 8 H 2.131467 2.438530 3.379034 1.075792 3.756342 9 C 2.871910 3.568400 2.669872 2.670895 2.767034 10 H 3.568400 4.419690 3.194240 3.195193 2.912924 11 C 2.669872 3.194240 2.012215 3.141821 2.381997 12 C 2.670895 3.195193 3.141821 2.013973 3.440564 13 H 2.767034 2.912925 2.381997 3.440564 3.095977 14 H 3.471051 4.035537 2.446224 4.031159 2.532469 15 H 2.768447 2.914403 3.441021 2.383672 4.014159 16 H 3.472160 4.036733 4.031005 2.448110 4.156878 6 7 8 9 10 6 H 0.000000 7 H 3.756463 0.000000 8 H 4.253870 1.801554 0.000000 9 C 3.471051 2.768447 3.472160 0.000000 10 H 4.035537 2.914403 4.036733 1.075771 0.000000 11 C 2.446224 3.441021 4.031004 1.388662 2.120494 12 C 4.031159 2.383672 2.448110 1.388751 2.120325 13 H 2.532469 4.014160 4.156879 2.126039 3.055235 14 H 2.615380 4.157667 4.994287 2.131557 2.439132 15 H 4.157667 3.097401 2.534142 2.126154 3.055127 16 H 4.994287 2.534142 2.618165 2.131467 2.438530 11 12 13 14 15 11 C 0.000000 12 C 2.412156 0.000000 13 H 1.073860 2.704430 0.000000 14 H 1.075815 3.379176 1.801375 0.000000 15 H 2.704585 1.073887 2.554212 3.756463 0.000000 16 H 3.379034 1.075792 3.756342 4.253870 1.801554 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 1.409231 -0.000153 0.275743 2 1 0 1.803861 -0.000118 1.276519 3 6 0 0.972739 -1.206005 -0.256963 4 6 0 0.973659 1.206150 -0.256929 5 1 0 0.814039 -1.276877 -1.316665 6 1 0 1.292673 -2.127086 0.197603 7 1 0 0.815347 1.277334 -1.316694 8 1 0 1.293991 2.126783 0.198209 9 6 0 -1.409231 -0.000151 -0.275743 10 1 0 -1.803861 -0.000116 -1.276519 11 6 0 -0.972740 -1.206004 0.256963 12 6 0 -0.973657 1.206151 0.256929 13 1 0 -0.814040 -1.276876 1.316665 14 1 0 -1.292675 -2.127084 -0.197603 15 1 0 -0.815346 1.277335 1.316694 16 1 0 -1.293989 2.126785 -0.198209 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5926747 4.0584002 2.4803346 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 232.0635870998 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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\chair_opt_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 -0.004346 0.000003 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) = -231.619284434 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 0.001381753 0.000102686 0.001096801 2 1 -0.000065839 -0.000019836 0.000125222 3 6 -0.000349638 -0.000137887 -0.000703805 4 6 -0.000094840 -0.000104846 -0.000544830 5 1 0.000527363 -0.000249949 -0.000265929 6 1 0.000549781 0.000039334 0.000125243 7 1 0.000474559 0.000131106 -0.000232424 8 1 0.000468917 -0.000152791 0.000109179 9 6 -0.001298321 0.000505378 -0.001087092 10 1 0.000058606 -0.000032881 -0.000126064 11 6 0.000296548 -0.000248960 0.000697651 12 6 0.000060768 -0.000143563 0.000540840 13 1 -0.000576307 -0.000106896 0.000260251 14 1 -0.000518340 0.000189795 -0.000121610 15 1 -0.000422737 0.000246725 0.000238437 16 1 -0.000492273 -0.000017414 -0.000111871 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381753 RMS 0.000473418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001464238 RMS 0.000328332 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 --- -0.04949 0.00832 0.01439 0.01974 0.02402 Eigenvalues --- 0.02482 0.03554 0.04527 0.06023 0.06160 Eigenvalues --- 0.06219 0.06406 0.07044 0.07096 0.07285 Eigenvalues --- 0.07744 0.08007 0.08016 0.08449 0.08551 Eigenvalues --- 0.09243 0.09592 0.11507 0.14509 0.14758 Eigenvalues --- 0.15117 0.16980 0.22075 0.36481 0.36482 Eigenvalues --- 0.36696 0.36696 0.36696 0.36699 0.36862 Eigenvalues --- 0.36862 0.36863 0.36867 0.44361 0.47942 Eigenvalues --- 0.48871 0.49003 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A25 1 -0.62033 0.61572 -0.11239 -0.11239 0.10937 A12 R11 R2 R12 R3 1 0.10937 -0.09062 -0.09062 0.08969 0.08969 RFO step: Lambda0=2.486948790D-07 Lambda=-8.27728404D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00494764 RMS(Int)= 0.00000465 Iteration 2 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R2 2.62419 0.00067 0.00000 0.00070 0.00070 2.62489 R3 2.62436 0.00036 0.00000 0.00055 0.00055 2.62491 R4 2.02930 0.00032 0.00000 0.00079 0.00079 2.03009 R5 2.03300 0.00006 0.00000 0.00009 0.00009 2.03308 R6 3.80253 0.00146 0.00000 0.01768 0.01768 3.82022 R7 2.02935 0.00028 0.00000 0.00071 0.00071 2.03006 R8 2.03295 0.00007 0.00000 0.00012 0.00012 2.03307 R9 3.80586 0.00146 0.00000 0.01402 0.01402 3.81988 R10 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R11 2.62419 0.00067 0.00000 0.00070 0.00070 2.62489 R12 2.62436 0.00036 0.00000 0.00055 0.00055 2.62491 R13 2.02930 0.00032 0.00000 0.00079 0.00079 2.03009 R14 2.03300 0.00006 0.00000 0.00009 0.00009 2.03308 R15 2.02935 0.00028 0.00000 0.00071 0.00071 2.03006 R16 2.03295 0.00007 0.00000 0.00012 0.00012 2.03307 A1 2.06258 0.00013 0.00000 0.00029 0.00029 2.06288 A2 2.06218 0.00019 0.00000 0.00062 0.00062 2.06281 A3 2.10430 -0.00037 0.00000 -0.00156 -0.00156 2.10273 A4 2.07409 0.00005 0.00000 0.00075 0.00075 2.07484 A5 2.08047 -0.00037 0.00000 -0.00345 -0.00345 2.07702 A6 1.77821 0.00008 0.00000 0.00019 0.00019 1.77839 A7 1.98713 -0.00004 0.00000 -0.00072 -0.00073 1.98640 A8 1.68017 0.00028 0.00000 0.00305 0.00305 1.68322 A9 1.75139 0.00031 0.00000 0.00316 0.00316 1.75455 A10 2.07411 0.00009 0.00000 0.00085 0.00084 2.07495 A11 2.08023 -0.00036 0.00000 -0.00326 -0.00327 2.07696 A12 1.77767 0.00013 0.00000 0.00082 0.00082 1.77849 A13 1.98742 -0.00004 0.00000 -0.00090 -0.00091 1.98651 A14 1.68027 0.00018 0.00000 0.00276 0.00275 1.68302 A15 1.75175 0.00027 0.00000 0.00260 0.00260 1.75434 A16 2.06258 0.00013 0.00000 0.00029 0.00029 2.06288 A17 2.06218 0.00019 0.00000 0.00062 0.00062 2.06281 A18 2.10430 -0.00037 0.00000 -0.00156 -0.00156 2.10273 A19 1.77821 0.00008 0.00000 0.00019 0.00019 1.77839 A20 1.68017 0.00028 0.00000 0.00305 0.00305 1.68322 A21 1.75139 0.00031 0.00000 0.00316 0.00316 1.75455 A22 2.07409 0.00005 0.00000 0.00075 0.00075 2.07484 A23 2.08047 -0.00037 0.00000 -0.00345 -0.00345 2.07702 A24 1.98713 -0.00004 0.00000 -0.00072 -0.00073 1.98640 A25 1.77767 0.00013 0.00000 0.00082 0.00082 1.77849 A26 1.68027 0.00018 0.00000 0.00276 0.00275 1.68302 A27 1.75175 0.00027 0.00000 0.00260 0.00260 1.75434 A28 2.07411 0.00009 0.00000 0.00085 0.00084 2.07495 A29 2.08023 -0.00036 0.00000 -0.00326 -0.00327 2.07696 A30 1.98742 -0.00004 0.00000 -0.00090 -0.00091 1.98651 D1 -2.87294 0.00032 0.00000 0.00269 0.00269 -2.87025 D2 -0.31107 -0.00035 0.00000 -0.00388 -0.00388 -0.31495 D3 1.59379 -0.00008 0.00000 -0.00134 -0.00134 1.59245 D4 0.62243 0.00042 0.00000 0.00458 0.00458 0.62701 D5 -3.09889 -0.00025 0.00000 -0.00199 -0.00199 -3.10087 D6 -1.19402 0.00002 0.00000 0.00055 0.00055 -1.19347 D7 2.87248 -0.00027 0.00000 -0.00214 -0.00214 2.87034 D8 0.31038 0.00032 0.00000 0.00432 0.00431 0.31469 D9 -1.59446 0.00005 0.00000 0.00196 0.00196 -1.59250 D10 -0.62282 -0.00038 0.00000 -0.00410 -0.00410 -0.62691 D11 3.09827 0.00021 0.00000 0.00236 0.00236 3.10063 D12 1.19343 -0.00005 0.00000 0.00001 0.00001 1.19344 D13 0.95836 0.00031 0.00000 0.00100 0.00100 0.95936 D14 -1.15806 0.00014 0.00000 -0.00079 -0.00079 -1.15885 D15 3.10583 0.00005 0.00000 -0.00149 -0.00149 3.10434 D16 -1.15806 0.00014 0.00000 -0.00079 -0.00079 -1.15885 D17 3.00871 -0.00002 0.00000 -0.00258 -0.00258 3.00613 D18 0.98942 -0.00012 0.00000 -0.00328 -0.00328 0.98613 D19 3.10583 0.00005 0.00000 -0.00149 -0.00149 3.10434 D20 0.98942 -0.00012 0.00000 -0.00328 -0.00328 0.98613 D21 -1.02988 -0.00021 0.00000 -0.00398 -0.00398 -1.03386 D22 -0.95760 -0.00033 0.00000 -0.00161 -0.00161 -0.95922 D23 1.15873 -0.00014 0.00000 0.00035 0.00035 1.15908 D24 -3.10475 -0.00008 0.00000 0.00067 0.00067 -3.10408 D25 1.15873 -0.00014 0.00000 0.00035 0.00035 1.15908 D26 -3.00812 0.00004 0.00000 0.00231 0.00231 -3.00581 D27 -0.98842 0.00011 0.00000 0.00263 0.00263 -0.98579 D28 -3.10475 -0.00008 0.00000 0.00067 0.00067 -3.10408 D29 -0.98842 0.00011 0.00000 0.00263 0.00263 -0.98579 D30 1.03128 0.00017 0.00000 0.00295 0.00295 1.03423 D31 1.59379 -0.00008 0.00000 -0.00134 -0.00134 1.59245 D32 -2.87294 0.00032 0.00000 0.00269 0.00269 -2.87025 D33 -0.31107 -0.00035 0.00000 -0.00388 -0.00388 -0.31495 D34 -1.19402 0.00002 0.00000 0.00055 0.00055 -1.19347 D35 0.62243 0.00042 0.00000 0.00458 0.00458 0.62701 D36 -3.09889 -0.00025 0.00000 -0.00199 -0.00199 -3.10087 D37 -1.59446 0.00005 0.00000 0.00196 0.00196 -1.59250 D38 2.87248 -0.00027 0.00000 -0.00214 -0.00214 2.87034 D39 0.31038 0.00032 0.00000 0.00432 0.00431 0.31469 D40 1.19343 -0.00005 0.00000 0.00001 0.00001 1.19344 D41 -0.62282 -0.00038 0.00000 -0.00410 -0.00410 -0.62691 D42 3.09827 0.00021 0.00000 0.00236 0.00236 3.10063 Item Value Threshold Converged? Maximum Force 0.001464 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.015711 0.001800 NO RMS Displacement 0.004948 0.001200 NO Predicted change in Energy=-4.128660D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300831 -0.187937 0.590245 2 1 0 1.452152 -0.225692 1.654816 3 6 0 0.837167 -1.331395 -0.047671 4 6 0 1.164872 1.057588 -0.009444 5 1 0 0.919140 -1.398506 -1.116711 6 1 0 0.920405 -2.279113 0.454701 7 1 0 1.266375 1.133802 -1.076182 8 1 0 1.497818 1.931620 0.522228 9 6 0 -1.300838 0.187888 -0.590245 10 1 0 -1.452157 0.225659 -1.654817 11 6 0 -1.164960 -1.057597 0.009521 12 6 0 -0.837084 1.331364 0.047593 13 1 0 -1.266573 -1.133625 1.076275 14 1 0 -1.498164 -1.931666 -0.521944 15 1 0 -0.918902 1.398625 1.116622 16 1 0 -0.920083 2.278985 -0.454988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075935 0.000000 3 C 1.389034 2.121143 0.000000 4 C 1.389044 2.121108 2.411657 0.000000 5 H 2.127172 3.056298 1.074277 2.705332 0.000000 6 H 2.129815 2.437123 1.075860 3.377686 1.801335 7 H 2.127242 3.056319 2.705411 1.074263 2.556324 8 H 2.129778 2.436973 3.377649 1.075853 3.756425 9 C 2.881577 3.576353 2.678372 2.678327 2.778869 10 H 3.576353 4.426330 3.201303 3.201280 2.924126 11 C 2.678372 3.201303 2.021571 3.146821 2.393343 12 C 2.678327 3.201280 3.146821 2.021394 3.448495 13 H 2.778869 2.924126 2.393343 3.448495 3.107521 14 H 3.480219 4.043884 2.457444 4.036094 2.545853 15 H 2.778753 2.924030 3.448531 2.392999 4.023694 16 H 3.480040 4.043783 4.035923 2.457103 4.164679 6 7 8 9 10 6 H 0.000000 7 H 3.756499 0.000000 8 H 4.250675 1.801386 0.000000 9 C 3.480219 2.778753 3.480040 0.000000 10 H 4.043884 2.924030 4.043783 1.075935 0.000000 11 C 2.457444 3.448531 4.035923 1.389034 2.121143 12 C 4.036094 2.392999 2.457103 1.389044 2.121108 13 H 2.545853 4.023694 4.164679 2.127172 3.056298 14 H 2.631355 4.164966 4.999118 2.129815 2.437123 15 H 4.164966 3.107081 2.545177 2.127242 3.056319 16 H 4.999118 2.545177 2.630943 2.129778 2.436973 11 12 13 14 15 11 C 0.000000 12 C 2.411657 0.000000 13 H 1.074277 2.705332 0.000000 14 H 1.075860 3.377686 1.801335 0.000000 15 H 2.705411 1.074263 2.556324 3.756499 0.000000 16 H 3.377649 1.075853 3.756425 4.250675 1.801386 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 1.413849 -0.000016 0.277315 2 1 0 1.806003 -0.000007 1.279238 3 6 0 0.977649 -1.205829 -0.256688 4 6 0 0.977583 1.205828 -0.256594 5 1 0 0.823748 -1.278078 -1.317426 6 1 0 1.300539 -2.125372 0.199007 7 1 0 0.823555 1.278247 -1.317287 8 1 0 1.300277 2.125303 0.199361 9 6 0 -1.413849 -0.000015 -0.277315 10 1 0 -1.806003 -0.000006 -1.279238 11 6 0 -0.977650 -1.205829 0.256688 12 6 0 -0.977583 1.205829 0.256594 13 1 0 -0.823749 -1.278077 1.317426 14 1 0 -1.300540 -2.125371 -0.199007 15 1 0 -0.823554 1.278247 1.317287 16 1 0 -1.300276 2.125304 -0.199361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930078 4.0288995 2.4702824 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 231.7342358782 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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\chair_opt_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000636 0.000000 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) = -231.619320440 A.U. after 10 cycles NFock= 10 Conv=0.54D-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 -0.000364028 0.000047468 0.000189674 2 1 -0.000025843 0.000000413 -0.000053174 3 6 -0.000052465 -0.000220863 -0.000154046 4 6 -0.000019218 0.000232109 -0.000138945 5 1 -0.000080206 0.000031033 0.000013046 6 1 0.000038388 -0.000102292 0.000027677 7 1 -0.000057538 -0.000013334 0.000008044 8 1 0.000084135 0.000092301 0.000018827 9 6 0.000364178 -0.000046372 -0.000189657 10 1 0.000024769 -0.000008234 0.000053049 11 6 -0.000009607 -0.000231557 0.000146817 12 6 0.000080408 0.000213879 0.000146071 13 1 0.000085658 0.000008686 -0.000012409 14 1 -0.000064397 -0.000087256 -0.000030705 15 1 0.000051854 -0.000028072 -0.000008707 16 1 -0.000056090 0.000112091 -0.000015562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364178 RMS 0.000122955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255796 RMS 0.000087063 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 --- -0.04952 0.00823 0.01447 0.01952 0.02403 Eigenvalues --- 0.02407 0.03558 0.04526 0.06035 0.06156 Eigenvalues --- 0.06174 0.06228 0.07042 0.07113 0.07297 Eigenvalues --- 0.07734 0.07998 0.08006 0.08359 0.08554 Eigenvalues --- 0.09252 0.10478 0.11522 0.14744 0.15105 Eigenvalues --- 0.15425 0.16975 0.22075 0.36481 0.36492 Eigenvalues --- 0.36696 0.36696 0.36696 0.36705 0.36862 Eigenvalues --- 0.36862 0.36863 0.36890 0.44393 0.47949 Eigenvalues --- 0.48871 0.48897 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A12 1 -0.62145 0.61453 -0.11348 -0.11348 0.10813 A25 R12 R3 R2 R11 1 0.10813 0.09087 0.09087 -0.08942 -0.08942 RFO step: Lambda0=2.118298037D-10 Lambda=-4.02698771D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083114 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000028 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 0.00046 0.00046 2.62537 R4 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R5 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R6 3.82022 -0.00025 0.00000 -0.00162 -0.00162 3.81860 R7 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R8 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R9 3.81988 -0.00023 0.00000 -0.00123 -0.00123 3.81865 R10 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R11 2.62489 0.00025 0.00000 0.00051 0.00051 2.62540 R12 2.62491 0.00026 0.00000 0.00046 0.00046 2.62537 R13 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R14 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R15 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R16 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 A1 2.06288 -0.00005 0.00000 -0.00026 -0.00026 2.06262 A2 2.06281 -0.00004 0.00000 -0.00021 -0.00021 2.06259 A3 2.10273 0.00013 0.00000 0.00089 0.00089 2.10362 A4 2.07484 -0.00002 0.00000 0.00019 0.00019 2.07502 A5 2.07702 0.00006 0.00000 0.00003 0.00003 2.07706 A6 1.77839 -0.00007 0.00000 -0.00083 -0.00083 1.77756 A7 1.98640 0.00000 0.00000 0.00004 0.00004 1.98644 A8 1.68322 0.00001 0.00000 -0.00006 -0.00006 1.68316 A9 1.75455 0.00001 0.00000 0.00047 0.00047 1.75502 A10 2.07495 -0.00003 0.00000 0.00007 0.00007 2.07502 A11 2.07696 0.00006 0.00000 0.00013 0.00013 2.07709 A12 1.77849 -0.00008 0.00000 -0.00097 -0.00097 1.77752 A13 1.98651 -0.00001 0.00000 -0.00005 -0.00005 1.98647 A14 1.68302 0.00003 0.00000 0.00012 0.00012 1.68314 A15 1.75434 0.00003 0.00000 0.00062 0.00062 1.75497 A16 2.06288 -0.00005 0.00000 -0.00026 -0.00026 2.06262 A17 2.06281 -0.00004 0.00000 -0.00021 -0.00021 2.06259 A18 2.10273 0.00013 0.00000 0.00089 0.00089 2.10362 A19 1.77839 -0.00007 0.00000 -0.00083 -0.00083 1.77756 A20 1.68322 0.00001 0.00000 -0.00006 -0.00006 1.68316 A21 1.75455 0.00001 0.00000 0.00047 0.00047 1.75502 A22 2.07484 -0.00002 0.00000 0.00019 0.00019 2.07502 A23 2.07702 0.00006 0.00000 0.00003 0.00003 2.07706 A24 1.98640 0.00000 0.00000 0.00004 0.00004 1.98644 A25 1.77849 -0.00008 0.00000 -0.00097 -0.00097 1.77752 A26 1.68302 0.00003 0.00000 0.00012 0.00012 1.68314 A27 1.75434 0.00003 0.00000 0.00062 0.00062 1.75497 A28 2.07495 -0.00003 0.00000 0.00007 0.00007 2.07502 A29 2.07696 0.00006 0.00000 0.00013 0.00013 2.07709 A30 1.98651 -0.00001 0.00000 -0.00005 -0.00005 1.98647 D1 -2.87025 -0.00003 0.00000 -0.00058 -0.00058 -2.87083 D2 -0.31495 0.00002 0.00000 -0.00009 -0.00009 -0.31505 D3 1.59245 0.00001 0.00000 -0.00006 -0.00006 1.59239 D4 0.62701 -0.00013 0.00000 -0.00183 -0.00183 0.62518 D5 -3.10087 -0.00008 0.00000 -0.00135 -0.00135 -3.10222 D6 -1.19347 -0.00009 0.00000 -0.00131 -0.00131 -1.19479 D7 2.87034 0.00002 0.00000 0.00060 0.00060 2.87093 D8 0.31469 -0.00001 0.00000 0.00033 0.00033 0.31502 D9 -1.59250 -0.00001 0.00000 0.00016 0.00016 -1.59233 D10 -0.62691 0.00012 0.00000 0.00184 0.00184 -0.62507 D11 3.10063 0.00009 0.00000 0.00157 0.00157 3.10220 D12 1.19344 0.00009 0.00000 0.00140 0.00140 1.19485 D13 0.95936 -0.00008 0.00000 -0.00040 -0.00040 0.95896 D14 -1.15885 -0.00004 0.00000 -0.00036 -0.00036 -1.15921 D15 3.10434 -0.00004 0.00000 -0.00049 -0.00049 3.10385 D16 -1.15885 -0.00004 0.00000 -0.00036 -0.00036 -1.15921 D17 3.00613 0.00000 0.00000 -0.00032 -0.00032 3.00580 D18 0.98613 0.00000 0.00000 -0.00045 -0.00045 0.98568 D19 3.10434 -0.00004 0.00000 -0.00049 -0.00049 3.10385 D20 0.98613 0.00000 0.00000 -0.00045 -0.00045 0.98568 D21 -1.03386 0.00000 0.00000 -0.00058 -0.00058 -1.03444 D22 -0.95922 0.00008 0.00000 0.00010 0.00010 -0.95911 D23 1.15908 0.00004 0.00000 -0.00004 -0.00004 1.15904 D24 -3.10408 0.00004 0.00000 0.00008 0.00008 -3.10400 D25 1.15908 0.00004 0.00000 -0.00004 -0.00004 1.15904 D26 -3.00581 -0.00001 0.00000 -0.00018 -0.00018 -3.00599 D27 -0.98579 -0.00001 0.00000 -0.00006 -0.00006 -0.98585 D28 -3.10408 0.00004 0.00000 0.00008 0.00008 -3.10400 D29 -0.98579 -0.00001 0.00000 -0.00006 -0.00006 -0.98585 D30 1.03423 0.00000 0.00000 0.00006 0.00006 1.03429 D31 1.59245 0.00001 0.00000 -0.00006 -0.00006 1.59239 D32 -2.87025 -0.00003 0.00000 -0.00058 -0.00058 -2.87083 D33 -0.31495 0.00002 0.00000 -0.00009 -0.00010 -0.31505 D34 -1.19347 -0.00009 0.00000 -0.00131 -0.00131 -1.19479 D35 0.62701 -0.00013 0.00000 -0.00183 -0.00183 0.62518 D36 -3.10087 -0.00008 0.00000 -0.00135 -0.00135 -3.10222 D37 -1.59250 -0.00001 0.00000 0.00016 0.00016 -1.59233 D38 2.87034 0.00002 0.00000 0.00060 0.00060 2.87093 D39 0.31469 -0.00001 0.00000 0.00033 0.00033 0.31502 D40 1.19344 0.00009 0.00000 0.00140 0.00140 1.19485 D41 -0.62691 0.00012 0.00000 0.00184 0.00184 -0.62507 D42 3.10063 0.00009 0.00000 0.00157 0.00157 3.10220 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.003260 0.001800 NO RMS Displacement 0.000831 0.001200 YES Predicted change in Energy=-2.014363D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299453 -0.187700 0.590045 2 1 0 1.450450 -0.225371 1.654591 3 6 0 0.836667 -1.331853 -0.047845 4 6 0 1.164613 1.058166 -0.009750 5 1 0 0.918364 -1.399099 -1.116873 6 1 0 0.920536 -2.279550 0.454765 7 1 0 1.265888 1.134314 -1.076496 8 1 0 1.498403 1.932088 0.521872 9 6 0 -1.299448 0.187739 -0.590044 10 1 0 -1.450432 0.225503 -1.654589 11 6 0 -1.164602 -1.058179 0.009679 12 6 0 -0.836681 1.331842 0.047917 13 1 0 -1.265986 -1.134410 1.076415 14 1 0 -1.498408 -1.932049 -0.522020 15 1 0 -0.918296 1.398977 1.116951 16 1 0 -0.920522 2.279581 -0.454615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075862 0.000000 3 C 1.389302 2.121161 0.000000 4 C 1.389287 2.121132 2.412715 0.000000 5 H 2.127506 3.056430 1.074251 2.706383 0.000000 6 H 2.130191 2.437220 1.076002 3.378712 1.801456 7 H 2.127489 3.056410 2.706351 1.074245 2.557456 8 H 2.130195 2.437208 3.378725 1.076000 3.757490 9 C 2.878863 3.573651 2.676962 2.676935 2.777461 10 H 3.573651 4.423694 3.199657 3.199575 2.922270 11 C 2.676962 3.199657 2.020715 3.147148 2.392508 12 C 2.676935 3.199575 3.147148 2.020743 3.448906 13 H 2.777461 2.922270 2.392508 3.448906 3.106759 14 H 3.479579 4.043037 2.457164 4.036767 2.545324 15 H 2.777335 2.922075 3.448780 2.392513 4.023993 16 H 3.479523 4.042900 4.036785 2.457142 4.165666 6 7 8 9 10 6 H 0.000000 7 H 3.757458 0.000000 8 H 4.251626 1.801468 0.000000 9 C 3.479579 2.777335 3.479523 0.000000 10 H 4.043037 2.922075 4.042900 1.075862 0.000000 11 C 2.457164 3.448780 4.036785 1.389302 2.121161 12 C 4.036767 2.392513 2.457142 1.389287 2.121132 13 H 2.545324 4.023993 4.165666 2.127506 3.056430 14 H 2.631759 4.165496 5.000214 2.130191 2.437220 15 H 4.165496 3.106754 2.545341 2.127489 3.056410 16 H 5.000214 2.545342 2.631630 2.130195 2.437208 11 12 13 14 15 11 C 0.000000 12 C 2.412715 0.000000 13 H 1.074251 2.706383 0.000000 14 H 1.076002 3.378712 1.801456 0.000000 15 H 2.706351 1.074245 2.557456 3.757458 0.000000 16 H 3.378725 1.076000 3.757490 4.251626 1.801468 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 0.000018 0.277578 2 1 0 1.804138 0.000065 1.279591 3 6 0 0.977216 -1.206365 -0.256654 4 6 0 0.977211 1.206350 -0.256726 5 1 0 0.823176 -1.278785 -1.317334 6 1 0 1.300720 -2.125797 0.199163 7 1 0 0.823076 1.278672 -1.317393 8 1 0 1.300677 2.125829 0.199020 9 6 0 -1.412414 0.000018 -0.277578 10 1 0 -1.804138 0.000065 -1.279591 11 6 0 -0.977216 -1.206365 0.256654 12 6 0 -0.977211 1.206350 0.256726 13 1 0 -0.823176 -1.278785 1.317334 14 1 0 -1.300720 -2.125797 -0.199163 15 1 0 -0.823077 1.278672 1.317393 16 1 0 -1.300677 2.125829 -0.199020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896009 4.0334868 2.4711751 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 231.7454028783 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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\chair_opt_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000054 0.000000 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) = -231.619322328 A.U. after 9 cycles NFock= 9 Conv=0.97D-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 0.000018809 0.000000676 0.000022272 2 1 -0.000005143 -0.000001365 -0.000000827 3 6 -0.000033489 0.000052046 0.000000867 4 6 -0.000037809 -0.000046368 0.000003704 5 1 -0.000004838 0.000026687 0.000006177 6 1 0.000020462 0.000011901 0.000000196 7 1 -0.000010313 -0.000021645 0.000002397 8 1 0.000018894 -0.000017889 -0.000000642 9 6 -0.000017837 0.000006411 -0.000022159 10 1 0.000004582 -0.000002724 0.000000761 11 6 0.000046269 0.000041103 0.000000620 12 6 0.000023942 -0.000054700 -0.000005318 13 1 0.000011873 0.000024578 -0.000005360 14 1 -0.000016501 0.000016974 0.000000267 15 1 0.000004112 -0.000023537 -0.000003118 16 1 -0.000023015 -0.000012148 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054700 RMS 0.000021307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071088 RMS 0.000020337 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 --- -0.04952 0.00775 0.01181 0.02134 0.02402 Eigenvalues --- 0.02502 0.03557 0.04529 0.05146 0.06037 Eigenvalues --- 0.06167 0.06231 0.07047 0.07106 0.07316 Eigenvalues --- 0.07737 0.07992 0.08000 0.08349 0.08548 Eigenvalues --- 0.09248 0.10271 0.11517 0.14752 0.15111 Eigenvalues --- 0.16385 0.16976 0.22075 0.36481 0.36489 Eigenvalues --- 0.36696 0.36696 0.36696 0.36754 0.36862 Eigenvalues --- 0.36862 0.36863 0.36884 0.44383 0.47947 Eigenvalues --- 0.48871 0.49766 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A25 1 -0.62270 0.61366 -0.11186 -0.11186 0.11005 A12 R12 R3 R11 R2 1 0.11005 0.09095 0.09095 -0.08944 -0.08944 RFO step: Lambda0=1.543206438D-09 Lambda=-3.32313825D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039997 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 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R5 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R6 3.81860 -0.00002 0.00000 -0.00029 -0.00029 3.81831 R7 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R8 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R9 3.81865 -0.00001 0.00000 -0.00049 -0.00049 3.81816 R10 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R11 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R12 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R13 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R14 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 A1 2.06262 0.00001 0.00000 0.00025 0.00025 2.06286 A2 2.06259 0.00002 0.00000 0.00027 0.00027 2.06287 A3 2.10362 -0.00003 0.00000 -0.00050 -0.00050 2.10312 A4 2.07502 0.00001 0.00000 -0.00012 -0.00012 2.07490 A5 2.07706 -0.00003 0.00000 -0.00012 -0.00012 2.07694 A6 1.77756 0.00001 0.00000 0.00000 0.00000 1.77756 A7 1.98644 0.00001 0.00000 0.00014 0.00014 1.98658 A8 1.68316 -0.00001 0.00000 -0.00011 -0.00011 1.68305 A9 1.75502 0.00001 0.00000 0.00028 0.00028 1.75530 A10 2.07502 0.00001 0.00000 -0.00017 -0.00017 2.07485 A11 2.07709 -0.00003 0.00000 -0.00008 -0.00008 2.07701 A12 1.77752 0.00001 0.00000 -0.00002 -0.00002 1.77750 A13 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A14 1.68314 -0.00001 0.00000 -0.00003 -0.00003 1.68311 A15 1.75497 0.00002 0.00000 0.00031 0.00031 1.75528 A16 2.06262 0.00001 0.00000 0.00025 0.00025 2.06286 A17 2.06259 0.00002 0.00000 0.00027 0.00027 2.06287 A18 2.10362 -0.00003 0.00000 -0.00050 -0.00050 2.10312 A19 1.77756 0.00001 0.00000 0.00000 0.00000 1.77756 A20 1.68316 -0.00001 0.00000 -0.00011 -0.00011 1.68305 A21 1.75502 0.00001 0.00000 0.00028 0.00028 1.75530 A22 2.07502 0.00001 0.00000 -0.00012 -0.00012 2.07490 A23 2.07706 -0.00003 0.00000 -0.00012 -0.00012 2.07694 A24 1.98644 0.00001 0.00000 0.00014 0.00014 1.98658 A25 1.77752 0.00001 0.00000 -0.00002 -0.00002 1.77750 A26 1.68314 -0.00001 0.00000 -0.00003 -0.00003 1.68311 A27 1.75497 0.00002 0.00000 0.00031 0.00031 1.75528 A28 2.07502 0.00001 0.00000 -0.00017 -0.00017 2.07485 A29 2.07709 -0.00003 0.00000 -0.00008 -0.00008 2.07701 A30 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 D1 -2.87083 0.00000 0.00000 -0.00023 -0.00023 -2.87106 D2 -0.31505 -0.00001 0.00000 -0.00036 -0.00036 -0.31540 D3 1.59239 0.00001 0.00000 -0.00006 -0.00006 1.59233 D4 0.62518 0.00000 0.00000 -0.00035 -0.00035 0.62483 D5 -3.10222 -0.00001 0.00000 -0.00047 -0.00047 -3.10270 D6 -1.19479 0.00001 0.00000 -0.00018 -0.00018 -1.19496 D7 2.87093 0.00000 0.00000 0.00032 0.00032 2.87125 D8 0.31502 0.00001 0.00000 0.00054 0.00054 0.31557 D9 -1.59233 -0.00001 0.00000 0.00021 0.00021 -1.59213 D10 -0.62507 0.00000 0.00000 0.00043 0.00043 -0.62464 D11 3.10220 0.00001 0.00000 0.00065 0.00065 3.10286 D12 1.19485 -0.00001 0.00000 0.00032 0.00032 1.19516 D13 0.95896 0.00003 0.00000 0.00042 0.00042 0.95938 D14 -1.15921 0.00002 0.00000 0.00059 0.00059 -1.15863 D15 3.10385 0.00001 0.00000 0.00040 0.00040 3.10425 D16 -1.15921 0.00002 0.00000 0.00059 0.00059 -1.15863 D17 3.00580 0.00002 0.00000 0.00075 0.00075 3.00655 D18 0.98568 0.00001 0.00000 0.00056 0.00056 0.98625 D19 3.10385 0.00001 0.00000 0.00040 0.00040 3.10425 D20 0.98568 0.00001 0.00000 0.00056 0.00056 0.98625 D21 -1.03444 -0.00001 0.00000 0.00038 0.00038 -1.03406 D22 -0.95911 -0.00003 0.00000 -0.00070 -0.00070 -0.95981 D23 1.15904 -0.00002 0.00000 -0.00090 -0.00090 1.15815 D24 -3.10400 -0.00001 0.00000 -0.00072 -0.00072 -3.10473 D25 1.15904 -0.00002 0.00000 -0.00090 -0.00090 1.15815 D26 -3.00599 -0.00002 0.00000 -0.00109 -0.00109 -3.00708 D27 -0.98585 -0.00001 0.00000 -0.00092 -0.00092 -0.98677 D28 -3.10400 -0.00001 0.00000 -0.00072 -0.00072 -3.10473 D29 -0.98585 -0.00001 0.00000 -0.00092 -0.00092 -0.98677 D30 1.03429 0.00001 0.00000 -0.00075 -0.00075 1.03354 D31 1.59239 0.00001 0.00000 -0.00006 -0.00006 1.59233 D32 -2.87083 0.00000 0.00000 -0.00023 -0.00023 -2.87106 D33 -0.31505 -0.00001 0.00000 -0.00036 -0.00036 -0.31540 D34 -1.19479 0.00001 0.00000 -0.00018 -0.00018 -1.19496 D35 0.62518 0.00000 0.00000 -0.00035 -0.00035 0.62483 D36 -3.10222 -0.00001 0.00000 -0.00047 -0.00047 -3.10270 D37 -1.59233 -0.00001 0.00000 0.00021 0.00021 -1.59213 D38 2.87093 0.00000 0.00000 0.00032 0.00032 2.87125 D39 0.31502 0.00001 0.00000 0.00054 0.00054 0.31557 D40 1.19485 -0.00001 0.00000 0.00032 0.00032 1.19516 D41 -0.62507 0.00000 0.00000 0.00043 0.00043 -0.62464 D42 3.10220 0.00001 0.00000 0.00065 0.00065 3.10286 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001619 0.001800 YES RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-1.653900D-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(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R5 R(3,6) 1.076 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0207 -DE/DX = 0.0 ! ! R7 R(4,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(4,8) 1.076 -DE/DX = 0.0 ! ! R9 R(4,12) 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(9,12) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R14 R(11,14) 1.076 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(12,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1792 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.1778 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.5288 -DE/DX = 0.0 ! ! A4 A(1,3,5) 118.8901 -DE/DX = 0.0 ! ! A5 A(1,3,6) 119.0065 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8467 -DE/DX = 0.0 ! ! A7 A(5,3,6) 113.8145 -DE/DX = 0.0 ! ! A8 A(5,3,11) 96.4378 -DE/DX = 0.0 ! ! A9 A(6,3,11) 100.5552 -DE/DX = 0.0 ! ! A10 A(1,4,7) 118.8901 -DE/DX = 0.0 ! ! A11 A(1,4,8) 119.0083 -DE/DX = 0.0 ! ! A12 A(1,4,12) 101.8444 -DE/DX = 0.0 ! ! A13 A(7,4,8) 113.8163 -DE/DX = 0.0 ! ! A14 A(7,4,12) 96.4368 -DE/DX = 0.0 ! ! A15 A(8,4,12) 100.5522 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1792 -DE/DX = 0.0 ! ! A17 A(10,9,12) 118.1778 -DE/DX = 0.0 ! ! A18 A(11,9,12) 120.5288 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.8467 -DE/DX = 0.0 ! ! A20 A(3,11,13) 96.4378 -DE/DX = 0.0 ! ! A21 A(3,11,14) 100.5552 -DE/DX = 0.0 ! ! A22 A(9,11,13) 118.8901 -DE/DX = 0.0 ! ! A23 A(9,11,14) 119.0065 -DE/DX = 0.0 ! ! A24 A(13,11,14) 113.8145 -DE/DX = 0.0 ! ! A25 A(4,12,9) 101.8444 -DE/DX = 0.0 ! ! A26 A(4,12,15) 96.4368 -DE/DX = 0.0 ! ! A27 A(4,12,16) 100.5522 -DE/DX = 0.0 ! ! A28 A(9,12,15) 118.8901 -DE/DX = 0.0 ! ! A29 A(9,12,16) 119.0083 -DE/DX = 0.0 ! ! A30 A(15,12,16) 113.8163 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) -164.4866 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) -18.0509 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 91.2372 -DE/DX = 0.0 ! ! D4 D(4,1,3,5) 35.82 -DE/DX = 0.0 ! ! D5 D(4,1,3,6) -177.7443 -DE/DX = 0.0 ! ! D6 D(4,1,3,11) -68.4562 -DE/DX = 0.0 ! ! D7 D(2,1,4,7) 164.4924 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) 18.0495 -DE/DX = 0.0 ! ! D9 D(2,1,4,12) -91.2341 -DE/DX = 0.0 ! ! D10 D(3,1,4,7) -35.8139 -DE/DX = 0.0 ! ! D11 D(3,1,4,8) 177.7432 -DE/DX = 0.0 ! ! D12 D(3,1,4,12) 68.4596 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) 54.9443 -DE/DX = 0.0 ! ! D14 D(1,3,11,13) -66.4179 -DE/DX = 0.0 ! ! D15 D(1,3,11,14) 177.8376 -DE/DX = 0.0 ! ! D16 D(5,3,11,9) -66.4179 -DE/DX = 0.0 ! ! D17 D(5,3,11,13) 172.2199 -DE/DX = 0.0 ! ! D18 D(5,3,11,14) 56.4754 -DE/DX = 0.0 ! ! D19 D(6,3,11,9) 177.8376 -DE/DX = 0.0 ! ! D20 D(6,3,11,13) 56.4754 -DE/DX = 0.0 ! ! D21 D(6,3,11,14) -59.2691 -DE/DX = 0.0 ! ! D22 D(1,4,12,9) -54.9531 -DE/DX = 0.0 ! ! D23 D(1,4,12,15) 66.4082 -DE/DX = 0.0 ! ! D24 D(1,4,12,16) -177.8463 -DE/DX = 0.0 ! ! D25 D(7,4,12,9) 66.4082 -DE/DX = 0.0 ! ! D26 D(7,4,12,15) -172.2304 -DE/DX = 0.0 ! ! D27 D(7,4,12,16) -56.485 -DE/DX = 0.0 ! ! D28 D(8,4,12,9) -177.8463 -DE/DX = 0.0 ! ! D29 D(8,4,12,15) -56.485 -DE/DX = 0.0 ! ! D30 D(8,4,12,16) 59.2604 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) 91.2372 -DE/DX = 0.0 ! ! D32 D(10,9,11,13) -164.4866 -DE/DX = 0.0 ! ! D33 D(10,9,11,14) -18.0509 -DE/DX = 0.0 ! ! D34 D(12,9,11,3) -68.4562 -DE/DX = 0.0 ! ! D35 D(12,9,11,13) 35.8201 -DE/DX = 0.0 ! ! D36 D(12,9,11,14) -177.7443 -DE/DX = 0.0 ! ! D37 D(10,9,12,4) -91.2341 -DE/DX = 0.0 ! ! D38 D(10,9,12,15) 164.4924 -DE/DX = 0.0 ! ! D39 D(10,9,12,16) 18.0495 -DE/DX = 0.0 ! ! D40 D(11,9,12,4) 68.4596 -DE/DX = 0.0 ! ! D41 D(11,9,12,15) -35.8139 -DE/DX = 0.0 ! ! D42 D(11,9,12,16) 177.7432 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299453 -0.187700 0.590045 2 1 0 1.450450 -0.225371 1.654591 3 6 0 0.836667 -1.331853 -0.047845 4 6 0 1.164613 1.058166 -0.009750 5 1 0 0.918364 -1.399099 -1.116873 6 1 0 0.920536 -2.279550 0.454765 7 1 0 1.265888 1.134314 -1.076496 8 1 0 1.498403 1.932088 0.521872 9 6 0 -1.299448 0.187739 -0.590044 10 1 0 -1.450432 0.225503 -1.654589 11 6 0 -1.164602 -1.058179 0.009679 12 6 0 -0.836681 1.331842 0.047917 13 1 0 -1.265986 -1.134410 1.076415 14 1 0 -1.498408 -1.932049 -0.522020 15 1 0 -0.918296 1.398977 1.116951 16 1 0 -0.920522 2.279581 -0.454615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075862 0.000000 3 C 1.389302 2.121161 0.000000 4 C 1.389287 2.121132 2.412715 0.000000 5 H 2.127506 3.056430 1.074251 2.706383 0.000000 6 H 2.130191 2.437220 1.076002 3.378712 1.801456 7 H 2.127489 3.056410 2.706351 1.074245 2.557456 8 H 2.130195 2.437208 3.378725 1.076000 3.757490 9 C 2.878863 3.573651 2.676962 2.676935 2.777461 10 H 3.573651 4.423694 3.199657 3.199575 2.922270 11 C 2.676962 3.199657 2.020715 3.147148 2.392508 12 C 2.676935 3.199575 3.147148 2.020743 3.448906 13 H 2.777461 2.922270 2.392508 3.448906 3.106759 14 H 3.479579 4.043037 2.457164 4.036767 2.545324 15 H 2.777335 2.922075 3.448780 2.392513 4.023993 16 H 3.479523 4.042900 4.036785 2.457142 4.165666 6 7 8 9 10 6 H 0.000000 7 H 3.757458 0.000000 8 H 4.251626 1.801468 0.000000 9 C 3.479579 2.777335 3.479523 0.000000 10 H 4.043037 2.922075 4.042900 1.075862 0.000000 11 C 2.457164 3.448780 4.036785 1.389302 2.121161 12 C 4.036767 2.392513 2.457142 1.389287 2.121132 13 H 2.545324 4.023993 4.165666 2.127506 3.056430 14 H 2.631759 4.165496 5.000214 2.130191 2.437220 15 H 4.165496 3.106754 2.545341 2.127489 3.056410 16 H 5.000214 2.545342 2.631630 2.130195 2.437208 11 12 13 14 15 11 C 0.000000 12 C 2.412715 0.000000 13 H 1.074251 2.706383 0.000000 14 H 1.076002 3.378712 1.801456 0.000000 15 H 2.706351 1.074245 2.557456 3.757458 0.000000 16 H 3.378725 1.076000 3.757490 4.251626 1.801468 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 0.000018 0.277578 2 1 0 1.804138 0.000065 1.279591 3 6 0 0.977216 -1.206365 -0.256654 4 6 0 0.977211 1.206350 -0.256726 5 1 0 0.823176 -1.278785 -1.317334 6 1 0 1.300720 -2.125797 0.199163 7 1 0 0.823076 1.278672 -1.317393 8 1 0 1.300677 2.125829 0.199020 9 6 0 -1.412414 0.000018 -0.277578 10 1 0 -1.804138 0.000065 -1.279591 11 6 0 -0.977216 -1.206365 0.256654 12 6 0 -0.977211 1.206350 0.256726 13 1 0 -0.823176 -1.278785 1.317334 14 1 0 -1.300720 -2.125797 -0.199163 15 1 0 -0.823077 1.278672 1.317393 16 1 0 -1.300677 2.125829 -0.199020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896009 4.0334868 2.4711751 ********************************************************************** 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 -0.65466 -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 0.20667 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 1.31540 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 -- 2.75352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303585 0.407693 0.438471 0.438493 -0.049697 -0.044486 2 H 0.407693 0.468773 -0.042395 -0.042400 0.002274 -0.002380 3 C 0.438471 -0.042395 5.372922 -0.112723 0.397061 0.387630 4 C 0.438493 -0.042400 -0.112723 5.372946 0.000558 0.003382 5 H -0.049697 0.002274 0.397061 0.000558 0.474376 -0.024086 6 H -0.044486 -0.002380 0.387630 0.003382 -0.024086 0.471787 7 H -0.049699 0.002274 0.000558 0.397064 0.001851 -0.000042 8 H -0.044485 -0.002379 0.003382 0.387631 -0.000042 -0.000062 9 C -0.052702 0.000010 -0.055773 -0.055775 -0.006375 0.001084 10 H 0.000010 0.000004 0.000219 0.000218 0.000397 -0.000016 11 C -0.055773 0.000219 0.093360 -0.018448 -0.020979 -0.010549 12 C -0.055775 0.000218 -0.018448 0.093317 0.000460 0.000187 13 H -0.006375 0.000397 -0.020979 0.000460 0.000957 -0.000563 14 H 0.001084 -0.000016 -0.010549 0.000187 -0.000563 -0.000291 15 H -0.006377 0.000397 0.000460 -0.020978 -0.000005 -0.000011 16 H 0.001084 -0.000016 0.000187 -0.010548 -0.000011 0.000000 7 8 9 10 11 12 1 C -0.049699 -0.044485 -0.052702 0.000010 -0.055773 -0.055775 2 H 0.002274 -0.002379 0.000010 0.000004 0.000219 0.000218 3 C 0.000558 0.003382 -0.055773 0.000219 0.093360 -0.018448 4 C 0.397064 0.387631 -0.055775 0.000218 -0.018448 0.093317 5 H 0.001851 -0.000042 -0.006375 0.000397 -0.020979 0.000460 6 H -0.000042 -0.000062 0.001084 -0.000016 -0.010549 0.000187 7 H 0.474370 -0.024084 -0.006377 0.000397 0.000460 -0.020978 8 H -0.024084 0.471777 0.001084 -0.000016 0.000187 -0.010548 9 C -0.006377 0.001084 5.303585 0.407693 0.438471 0.438493 10 H 0.000397 -0.000016 0.407693 0.468773 -0.042395 -0.042400 11 C 0.000460 0.000187 0.438471 -0.042395 5.372922 -0.112723 12 C -0.020978 -0.010548 0.438493 -0.042400 -0.112723 5.372946 13 H -0.000005 -0.000011 -0.049697 0.002274 0.397061 0.000558 14 H -0.000011 0.000000 -0.044486 -0.002380 0.387630 0.003382 15 H 0.000957 -0.000563 -0.049699 0.002274 0.000558 0.397064 16 H -0.000563 -0.000291 -0.044485 -0.002379 0.003382 0.387631 13 14 15 16 1 C -0.006375 0.001084 -0.006377 0.001084 2 H 0.000397 -0.000016 0.000397 -0.000016 3 C -0.020979 -0.010549 0.000460 0.000187 4 C 0.000460 0.000187 -0.020978 -0.010548 5 H 0.000957 -0.000563 -0.000005 -0.000011 6 H -0.000563 -0.000291 -0.000011 0.000000 7 H -0.000005 -0.000011 0.000957 -0.000563 8 H -0.000011 0.000000 -0.000563 -0.000291 9 C -0.049697 -0.044486 -0.049699 -0.044485 10 H 0.002274 -0.002380 0.002274 -0.002379 11 C 0.397061 0.387630 0.000558 0.003382 12 C 0.000558 0.003382 0.397064 0.387631 13 H 0.474376 -0.024086 0.001851 -0.000042 14 H -0.024086 0.471787 -0.000042 -0.000062 15 H 0.001851 -0.000042 0.474370 -0.024084 16 H -0.000042 -0.000062 -0.024084 0.471777 Mulliken charges: 1 1 C -0.225049 2 H 0.207327 3 C -0.433384 4 C -0.433385 5 H 0.223825 6 H 0.218416 7 H 0.223828 8 H 0.218421 9 C -0.225049 10 H 0.207327 11 C -0.433384 12 C -0.433385 13 H 0.223825 14 H 0.218416 15 H 0.223828 16 H 0.218421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017722 3 C 0.008857 4 C 0.008865 9 C -0.017722 11 C 0.008857 12 C 0.008865 Electronic spatial extent (au): = 569.9644 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= -404.6959 YYYY= -308.3042 ZZZZ= -86.4891 XXXY= 0.0000 XXXZ= 13.2318 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6496 ZZZY= 0.0000 XXYY= -111.5103 XXZZ= -73.4664 YYZZ= -68.8257 XXYZ= 0.0000 YYXZ= 4.0258 ZZXY= 0.0000 N-N= 2.317454028783D+02 E-N=-1.001830811224D+03 KE= 2.312257410956D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RHF|3-21G|C6H10|MKN112|14-Oct-2015| 0||# opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity||Ti tle Card Required||0,1|C,1.2994532036,-0.1877003632,0.590044652|H,1.45 04497391,-0.2253707739,1.6545911212|C,0.8366672639,-1.3318533278,-0.04 7845384|C,1.1646128817,1.0581663018,-0.0097502147|H,0.9183641699,-1.39 90987143,-1.1168725377|H,0.9205363968,-2.279549563,0.4547649711|H,1.26 58880458,1.1343139605,-1.0764964663|H,1.4984032892,1.9320880991,0.5218 715759|C,-1.2994479529,0.1877386305,-0.5900440411|H,-1.4504316627,0.22 55025042,-1.654589018|C,-1.164602432,-1.0581786549,0.0096786746|C,-0.8 366809623,1.3318420091,0.0479165462|H,-1.265985716,-1.1344099527,1.076 4146327|H,-1.4984078425,-1.9320489545,-0.5220204981|H,-0.9182963109,1. 3989774508,1.116950902|H,-0.9205221108,2.2795813484,-0.4546149158||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=9.723e-009|RMSF=2 .131e-005|Dipole=0.0000067,0.0000487,0.0000008|Quadrupole=-4.2760638,2 .3456787,1.9303851,0.9240119,0.1210283,-0.0079518|PG=C01 [X(C6H10)]||@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 14 11:29:37 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\chair_opt_d.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2994532036,-0.1877003632,0.590044652 H,0,1.4504497391,-0.2253707739,1.6545911212 C,0,0.8366672639,-1.3318533278,-0.047845384 C,0,1.1646128817,1.0581663018,-0.0097502147 H,0,0.9183641699,-1.3990987143,-1.1168725377 H,0,0.9205363968,-2.279549563,0.4547649711 H,0,1.2658880458,1.1343139605,-1.0764964663 H,0,1.4984032892,1.9320880991,0.5218715759 C,0,-1.2994479529,0.1877386305,-0.5900440411 H,0,-1.4504316627,0.2255025042,-1.654589018 C,0,-1.164602432,-1.0581786549,0.0096786746 C,0,-0.8366809623,1.3318420091,0.0479165462 H,0,-1.265985716,-1.1344099527,1.0764146327 H,0,-1.4984078425,-1.9320489545,-0.5220204981 H,0,-0.9182963109,1.3989774508,1.116950902 H,0,-0.9205221108,2.2795813484,-0.4546149158 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(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0207 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(4,12) 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(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.076 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1792 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.1778 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.5288 calculate D2E/DX2 analytically ! ! A4 A(1,3,5) 118.8901 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 119.0065 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8467 calculate D2E/DX2 analytically ! ! A7 A(5,3,6) 113.8145 calculate D2E/DX2 analytically ! ! A8 A(5,3,11) 96.4378 calculate D2E/DX2 analytically ! ! A9 A(6,3,11) 100.5552 calculate D2E/DX2 analytically ! ! A10 A(1,4,7) 118.8901 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 119.0083 calculate D2E/DX2 analytically ! ! A12 A(1,4,12) 101.8444 calculate D2E/DX2 analytically ! ! A13 A(7,4,8) 113.8163 calculate D2E/DX2 analytically ! ! A14 A(7,4,12) 96.4368 calculate D2E/DX2 analytically ! ! A15 A(8,4,12) 100.5522 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1792 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 118.1778 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 120.5288 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 101.8467 calculate D2E/DX2 analytically ! ! A20 A(3,11,13) 96.4378 calculate D2E/DX2 analytically ! ! A21 A(3,11,14) 100.5552 calculate D2E/DX2 analytically ! ! A22 A(9,11,13) 118.8901 calculate D2E/DX2 analytically ! ! A23 A(9,11,14) 119.0065 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 113.8145 calculate D2E/DX2 analytically ! ! A25 A(4,12,9) 101.8444 calculate D2E/DX2 analytically ! ! A26 A(4,12,15) 96.4368 calculate D2E/DX2 analytically ! ! A27 A(4,12,16) 100.5522 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 118.8901 calculate D2E/DX2 analytically ! ! A29 A(9,12,16) 119.0083 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 113.8163 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) -164.4866 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) -18.0509 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 91.2372 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,5) 35.82 calculate D2E/DX2 analytically ! ! D5 D(4,1,3,6) -177.7443 calculate D2E/DX2 analytically ! ! D6 D(4,1,3,11) -68.4562 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,7) 164.4924 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) 18.0495 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,12) -91.2341 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,7) -35.8139 calculate D2E/DX2 analytically ! ! D11 D(3,1,4,8) 177.7432 calculate D2E/DX2 analytically ! ! D12 D(3,1,4,12) 68.4596 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) 54.9443 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,13) -66.4179 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,14) 177.8376 calculate D2E/DX2 analytically ! ! D16 D(5,3,11,9) -66.4179 calculate D2E/DX2 analytically ! ! D17 D(5,3,11,13) 172.2199 calculate D2E/DX2 analytically ! ! D18 D(5,3,11,14) 56.4754 calculate D2E/DX2 analytically ! ! D19 D(6,3,11,9) 177.8376 calculate D2E/DX2 analytically ! ! D20 D(6,3,11,13) 56.4754 calculate D2E/DX2 analytically ! ! D21 D(6,3,11,14) -59.2691 calculate D2E/DX2 analytically ! ! D22 D(1,4,12,9) -54.9531 calculate D2E/DX2 analytically ! ! D23 D(1,4,12,15) 66.4082 calculate D2E/DX2 analytically ! ! D24 D(1,4,12,16) -177.8463 calculate D2E/DX2 analytically ! ! D25 D(7,4,12,9) 66.4082 calculate D2E/DX2 analytically ! ! D26 D(7,4,12,15) -172.2304 calculate D2E/DX2 analytically ! ! D27 D(7,4,12,16) -56.485 calculate D2E/DX2 analytically ! ! D28 D(8,4,12,9) -177.8463 calculate D2E/DX2 analytically ! ! D29 D(8,4,12,15) -56.485 calculate D2E/DX2 analytically ! ! D30 D(8,4,12,16) 59.2604 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) 91.2372 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,13) -164.4866 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,14) -18.0509 calculate D2E/DX2 analytically ! ! D34 D(12,9,11,3) -68.4562 calculate D2E/DX2 analytically ! ! D35 D(12,9,11,13) 35.8201 calculate D2E/DX2 analytically ! ! D36 D(12,9,11,14) -177.7443 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,4) -91.2341 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,15) 164.4924 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,16) 18.0495 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,4) 68.4596 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,15) -35.8139 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,16) 177.7432 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299453 -0.187700 0.590045 2 1 0 1.450450 -0.225371 1.654591 3 6 0 0.836667 -1.331853 -0.047845 4 6 0 1.164613 1.058166 -0.009750 5 1 0 0.918364 -1.399099 -1.116873 6 1 0 0.920536 -2.279550 0.454765 7 1 0 1.265888 1.134314 -1.076496 8 1 0 1.498403 1.932088 0.521872 9 6 0 -1.299448 0.187739 -0.590044 10 1 0 -1.450432 0.225503 -1.654589 11 6 0 -1.164602 -1.058179 0.009679 12 6 0 -0.836681 1.331842 0.047917 13 1 0 -1.265986 -1.134410 1.076415 14 1 0 -1.498408 -1.932049 -0.522020 15 1 0 -0.918296 1.398977 1.116951 16 1 0 -0.920522 2.279581 -0.454615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075862 0.000000 3 C 1.389302 2.121161 0.000000 4 C 1.389287 2.121132 2.412715 0.000000 5 H 2.127506 3.056430 1.074251 2.706383 0.000000 6 H 2.130191 2.437220 1.076002 3.378712 1.801456 7 H 2.127489 3.056410 2.706351 1.074245 2.557456 8 H 2.130195 2.437208 3.378725 1.076000 3.757490 9 C 2.878863 3.573651 2.676962 2.676935 2.777461 10 H 3.573651 4.423694 3.199657 3.199575 2.922270 11 C 2.676962 3.199657 2.020715 3.147148 2.392508 12 C 2.676935 3.199575 3.147148 2.020743 3.448906 13 H 2.777461 2.922270 2.392508 3.448906 3.106759 14 H 3.479579 4.043037 2.457164 4.036767 2.545324 15 H 2.777335 2.922075 3.448780 2.392513 4.023993 16 H 3.479523 4.042900 4.036785 2.457142 4.165666 6 7 8 9 10 6 H 0.000000 7 H 3.757458 0.000000 8 H 4.251626 1.801468 0.000000 9 C 3.479579 2.777335 3.479523 0.000000 10 H 4.043037 2.922075 4.042900 1.075862 0.000000 11 C 2.457164 3.448780 4.036785 1.389302 2.121161 12 C 4.036767 2.392513 2.457142 1.389287 2.121132 13 H 2.545324 4.023993 4.165666 2.127506 3.056430 14 H 2.631759 4.165496 5.000214 2.130191 2.437220 15 H 4.165496 3.106754 2.545341 2.127489 3.056410 16 H 5.000214 2.545342 2.631630 2.130195 2.437208 11 12 13 14 15 11 C 0.000000 12 C 2.412715 0.000000 13 H 1.074251 2.706383 0.000000 14 H 1.076002 3.378712 1.801456 0.000000 15 H 2.706351 1.074245 2.557456 3.757458 0.000000 16 H 3.378725 1.076000 3.757490 4.251626 1.801468 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 0.000018 0.277578 2 1 0 1.804138 0.000065 1.279591 3 6 0 0.977216 -1.206365 -0.256654 4 6 0 0.977211 1.206350 -0.256726 5 1 0 0.823176 -1.278785 -1.317334 6 1 0 1.300720 -2.125797 0.199163 7 1 0 0.823076 1.278672 -1.317393 8 1 0 1.300677 2.125829 0.199020 9 6 0 -1.412414 0.000018 -0.277578 10 1 0 -1.804138 0.000065 -1.279591 11 6 0 -0.977216 -1.206365 0.256654 12 6 0 -0.977211 1.206350 0.256726 13 1 0 -0.823176 -1.278785 1.317334 14 1 0 -1.300720 -2.125797 -0.199163 15 1 0 -0.823077 1.278672 1.317393 16 1 0 -1.300677 2.125829 -0.199020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896009 4.0334868 2.4711751 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 231.7454028783 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: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\chair_opt_d.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) = -231.619322328 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= 8.38D-12 7.58D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.21D-12 3.17D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.76D-14 7.86D-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. 30 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= 2.50D-16 Solved reduced A of dimension 300 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 -0.65466 -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 0.20667 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 1.31540 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 -- 2.75352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303585 0.407693 0.438471 0.438493 -0.049697 -0.044486 2 H 0.407693 0.468773 -0.042395 -0.042400 0.002274 -0.002380 3 C 0.438471 -0.042395 5.372922 -0.112723 0.397061 0.387630 4 C 0.438493 -0.042400 -0.112723 5.372946 0.000558 0.003382 5 H -0.049697 0.002274 0.397061 0.000558 0.474376 -0.024086 6 H -0.044486 -0.002380 0.387630 0.003382 -0.024086 0.471787 7 H -0.049699 0.002274 0.000558 0.397064 0.001851 -0.000042 8 H -0.044485 -0.002379 0.003382 0.387631 -0.000042 -0.000062 9 C -0.052702 0.000010 -0.055773 -0.055775 -0.006375 0.001084 10 H 0.000010 0.000004 0.000219 0.000218 0.000397 -0.000016 11 C -0.055773 0.000219 0.093360 -0.018448 -0.020979 -0.010549 12 C -0.055775 0.000218 -0.018448 0.093317 0.000460 0.000187 13 H -0.006375 0.000397 -0.020979 0.000460 0.000957 -0.000563 14 H 0.001084 -0.000016 -0.010549 0.000187 -0.000563 -0.000291 15 H -0.006377 0.000397 0.000460 -0.020978 -0.000005 -0.000011 16 H 0.001084 -0.000016 0.000187 -0.010548 -0.000011 0.000000 7 8 9 10 11 12 1 C -0.049699 -0.044485 -0.052702 0.000010 -0.055773 -0.055775 2 H 0.002274 -0.002379 0.000010 0.000004 0.000219 0.000218 3 C 0.000558 0.003382 -0.055773 0.000219 0.093360 -0.018448 4 C 0.397064 0.387631 -0.055775 0.000218 -0.018448 0.093317 5 H 0.001851 -0.000042 -0.006375 0.000397 -0.020979 0.000460 6 H -0.000042 -0.000062 0.001084 -0.000016 -0.010549 0.000187 7 H 0.474370 -0.024084 -0.006377 0.000397 0.000460 -0.020978 8 H -0.024084 0.471777 0.001084 -0.000016 0.000187 -0.010548 9 C -0.006377 0.001084 5.303585 0.407693 0.438471 0.438493 10 H 0.000397 -0.000016 0.407693 0.468773 -0.042395 -0.042400 11 C 0.000460 0.000187 0.438471 -0.042395 5.372922 -0.112723 12 C -0.020978 -0.010548 0.438493 -0.042400 -0.112723 5.372946 13 H -0.000005 -0.000011 -0.049697 0.002274 0.397061 0.000558 14 H -0.000011 0.000000 -0.044486 -0.002380 0.387630 0.003382 15 H 0.000957 -0.000563 -0.049699 0.002274 0.000558 0.397064 16 H -0.000563 -0.000291 -0.044485 -0.002379 0.003382 0.387631 13 14 15 16 1 C -0.006375 0.001084 -0.006377 0.001084 2 H 0.000397 -0.000016 0.000397 -0.000016 3 C -0.020979 -0.010549 0.000460 0.000187 4 C 0.000460 0.000187 -0.020978 -0.010548 5 H 0.000957 -0.000563 -0.000005 -0.000011 6 H -0.000563 -0.000291 -0.000011 0.000000 7 H -0.000005 -0.000011 0.000957 -0.000563 8 H -0.000011 0.000000 -0.000563 -0.000291 9 C -0.049697 -0.044486 -0.049699 -0.044485 10 H 0.002274 -0.002380 0.002274 -0.002379 11 C 0.397061 0.387630 0.000558 0.003382 12 C 0.000558 0.003382 0.397064 0.387631 13 H 0.474376 -0.024086 0.001851 -0.000042 14 H -0.024086 0.471787 -0.000042 -0.000062 15 H 0.001851 -0.000042 0.474370 -0.024084 16 H -0.000042 -0.000062 -0.024084 0.471777 Mulliken charges: 1 1 C -0.225049 2 H 0.207327 3 C -0.433384 4 C -0.433385 5 H 0.223825 6 H 0.218416 7 H 0.223828 8 H 0.218421 9 C -0.225049 10 H 0.207327 11 C -0.433384 12 C -0.433385 13 H 0.223825 14 H 0.218416 15 H 0.223828 16 H 0.218421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017722 3 C 0.008857 4 C 0.008865 9 C -0.017722 11 C 0.008857 12 C 0.008865 APT charges: 1 1 C -0.212415 2 H 0.027392 3 C 0.084236 4 C 0.084224 5 H -0.009715 6 H 0.017986 7 H -0.009709 8 H 0.018002 9 C -0.212415 10 H 0.027392 11 C 0.084236 12 C 0.084224 13 H -0.009715 14 H 0.017986 15 H -0.009709 16 H 0.018002 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185023 3 C 0.092507 4 C 0.092516 9 C -0.185023 11 C 0.092507 12 C 0.092516 Electronic spatial extent (au): = 569.9644 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= -404.6959 YYYY= -308.3042 ZZZZ= -86.4891 XXXY= 0.0000 XXXZ= 13.2318 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6496 ZZZY= 0.0000 XXYY= -111.5103 XXZZ= -73.4664 YYZZ= -68.8257 XXYZ= 0.0000 YYXZ= 4.0258 ZZXY= 0.0000 N-N= 2.317454028783D+02 E-N=-1.001830811253D+03 KE= 2.312257410988D+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 --- -817.8846 -0.0006 -0.0003 0.0004 2.1907 5.6683 Low frequencies --- 8.2434 209.6312 395.8886 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0397016 2.5533901 0.4529732 Diagonal vibrational hyperpolarizability: 0.0000029 -0.0065889 -0.0000007 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 -- -817.8846 209.6312 395.8886 Red. masses -- 9.8847 2.2192 6.7692 Frc consts -- 3.8958 0.0575 0.6251 IR Inten -- 5.8312 1.5757 0.0000 Raman Activ -- 0.0000 0.0000 16.9667 Depolar (P) -- 0.2440 0.3202 0.3829 Depolar (U) -- 0.3923 0.4850 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 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 5 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 6 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 7 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 8 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 9 6 0.00 -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 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 13 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 14 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 15 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 16 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 4 5 6 A A A Frequencies -- 419.1648 421.9378 496.9468 Red. masses -- 4.3771 1.9979 1.8040 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0000 6.3642 0.0000 Raman Activ -- 17.2349 0.0000 3.8873 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 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 5 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 6 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 7 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 8 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 9 6 0.00 -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 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 13 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 14 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 15 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 16 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 7 8 9 A A A Frequencies -- 527.9399 574.7045 876.1780 Red. masses -- 1.5776 2.6357 1.6031 Frc consts -- 0.2591 0.5129 0.7251 IR Inten -- 1.2930 0.0000 171.5308 Raman Activ -- 0.0000 36.1808 0.0000 Depolar (P) -- 0.7500 0.7495 0.7499 Depolar (U) -- 0.8571 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 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 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 5 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 6 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 7 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 9 6 -0.10 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 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 13 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 14 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 15 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 16 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 10 11 12 A A A Frequencies -- 876.6070 905.2717 909.6218 Red. masses -- 1.3916 1.1817 1.1446 Frc consts -- 0.6300 0.5706 0.5580 IR Inten -- 0.0000 30.1258 0.0000 Raman Activ -- 9.7569 0.0000 0.7362 Depolar (P) -- 0.7227 0.3395 0.7500 Depolar (U) -- 0.8390 0.5069 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 6 0.01 0.04 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 5 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 6 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 -0.21 0.11 0.25 7 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 8 1 0.31 0.02 -0.16 0.42 -0.02 -0.17 0.21 0.11 -0.25 9 6 0.11 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 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 13 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 14 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.25 15 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 16 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.25 13 14 15 A A A Frequencies -- 1019.0846 1087.1325 1097.1590 Red. masses -- 1.2972 1.9480 1.2742 Frc consts -- 0.7938 1.3565 0.9037 IR Inten -- 3.5094 0.0000 38.4066 Raman Activ -- 0.0000 36.3214 0.0000 Depolar (P) -- 0.7121 0.1277 0.7500 Depolar (U) -- 0.8318 0.2266 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 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 5 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 6 1 -0.02 0.15 0.23 -0.14 0.22 0.28 -0.11 0.14 0.20 7 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 8 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 -0.11 -0.14 0.20 9 6 0.00 0.02 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 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 13 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 14 1 0.02 0.15 -0.23 0.14 0.22 -0.28 -0.11 -0.14 0.20 15 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 16 1 -0.02 0.15 0.23 0.14 -0.22 -0.28 -0.11 0.14 0.20 16 17 18 A A A Frequencies -- 1107.3641 1135.2427 1137.1403 Red. masses -- 1.0525 1.7014 1.0261 Frc consts -- 0.7604 1.2919 0.7817 IR Inten -- 0.0000 4.3472 2.7743 Raman Activ -- 3.5510 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.1658 Depolar (U) -- 0.8571 0.8571 0.2844 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 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 5 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 6 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 7 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 8 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 9 6 0.00 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 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 13 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 14 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.06 15 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 16 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 19 20 21 A A A Frequencies -- 1164.8654 1221.8338 1247.2793 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 -- 20.9700 12.5483 7.7200 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 6 -0.03 -0.06 0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 5 1 0.16 0.01 -0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 6 1 0.40 0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 7 1 0.16 -0.01 -0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 8 1 0.40 -0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 9 6 -0.03 0.00 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 6 0.03 -0.06 -0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 13 1 -0.16 0.01 0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 14 1 -0.40 0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 15 1 -0.16 -0.01 0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 16 1 -0.40 -0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 22 23 24 A A A Frequencies -- 1267.0292 1367.9138 1391.3992 Red. masses -- 1.3422 1.4600 1.8719 Frc consts -- 1.2695 1.6096 2.1352 IR Inten -- 6.2127 2.9450 0.0000 Raman Activ -- 0.0000 0.0000 23.8412 Depolar (P) -- 0.7500 0.5241 0.2107 Depolar (U) -- 0.8571 0.6878 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 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 5 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 6 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 7 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 8 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 9 6 -0.03 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 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 13 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 14 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 15 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 16 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9858 1414.2535 1575.2773 Red. masses -- 1.3657 1.9616 1.4005 Frc consts -- 1.6042 2.3117 2.0476 IR Inten -- 0.0000 1.1725 4.9035 Raman Activ -- 26.1235 0.0005 0.0000 Depolar (P) -- 0.7500 0.7500 0.1539 Depolar (U) -- 0.8571 0.8571 0.2668 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 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 5 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 6 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 7 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 9 6 0.00 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 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 13 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 14 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 15 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9835 1677.7039 1679.4361 Red. masses -- 1.2441 1.4318 1.2231 Frc consts -- 1.8905 2.3745 2.0325 IR Inten -- 0.0000 0.1989 11.4855 Raman Activ -- 18.3051 0.0000 0.0000 Depolar (P) -- 0.7500 0.1738 0.7500 Depolar (U) -- 0.8571 0.2961 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 6 0.00 0.00 0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 5 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 0.07 -0.33 0.05 6 1 0.07 0.19 0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 7 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 8 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 9 6 0.00 0.10 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 6 0.00 0.00 0.02 -0.01 0.07 0.03 0.01 0.06 0.03 13 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 14 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 15 1 0.08 -0.26 0.02 0.11 -0.34 0.03 0.07 -0.33 0.05 16 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.7077 1731.9576 3299.1177 Red. masses -- 1.2185 2.5156 1.0605 Frc consts -- 2.0279 4.4460 6.8005 IR Inten -- 0.0000 0.0000 18.9791 Raman Activ -- 18.7658 3.3485 0.0261 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 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 5 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.26 6 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.11 -0.33 0.17 7 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.25 8 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.11 0.31 0.16 9 6 -0.02 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 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 13 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.05 0.01 -0.26 14 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.11 0.33 0.17 15 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.25 16 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.11 -0.31 0.16 34 35 36 A A A Frequencies -- 3299.6215 3303.9078 3305.9903 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7923 6.8395 6.8071 IR Inten -- 0.0100 0.0011 42.1584 Raman Activ -- 48.6225 148.5459 0.0034 Depolar (P) -- 0.7500 0.2705 0.4229 Depolar (U) -- 0.8571 0.4258 0.5944 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 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 5 1 -0.05 -0.01 -0.31 0.04 0.01 0.23 0.05 0.02 0.33 6 1 0.11 -0.31 0.16 -0.10 0.30 -0.15 -0.11 0.31 -0.16 7 1 0.05 -0.01 0.33 0.04 -0.01 0.23 -0.06 0.02 -0.33 8 1 -0.11 -0.33 -0.17 -0.10 -0.29 -0.15 0.11 0.31 0.16 9 6 0.00 0.00 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 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 13 1 -0.05 0.01 -0.31 -0.04 0.01 -0.23 -0.05 0.02 -0.33 14 1 0.11 0.31 0.16 0.10 0.30 0.15 0.11 0.31 0.16 15 1 0.05 0.01 0.33 -0.04 -0.01 -0.23 0.06 0.02 0.33 16 1 -0.11 0.33 -0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 37 38 39 A A A Frequencies -- 3316.7643 3319.3594 3372.4056 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0500 7.0341 7.4689 IR Inten -- 26.6181 0.0000 6.2193 Raman Activ -- 0.0000 320.6539 0.0020 Depolar (P) -- 0.7499 0.1409 0.5895 Depolar (U) -- 0.8571 0.2470 0.7417 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 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 5 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 -0.06 -0.03 -0.36 6 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 7 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 0.06 -0.03 0.36 8 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 9 6 -0.02 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 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 13 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.06 -0.03 0.36 14 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 15 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 -0.06 -0.03 -0.36 16 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 40 41 42 A A A Frequencies -- 3378.0259 3378.4060 3382.9190 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4885 7.4991 IR Inten -- 0.0001 0.0010 43.3146 Raman Activ -- 124.7358 93.3499 0.0020 Depolar (P) -- 0.6440 0.7500 0.7500 Depolar (U) -- 0.7834 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 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 5 1 0.06 0.03 0.35 0.06 0.03 0.38 -0.06 -0.03 -0.36 6 1 0.09 -0.28 0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 7 1 0.06 -0.03 0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.36 8 1 0.10 0.28 0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 9 6 0.01 0.00 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 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 13 1 -0.06 0.03 -0.35 0.06 -0.03 0.38 -0.06 0.03 -0.36 14 1 -0.09 -0.28 -0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 15 1 -0.06 -0.03 -0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 16 1 -0.10 0.28 -0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.22400 447.43947 730.31702 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): 4.58960 4.03349 2.47118 1 imaginary frequencies ignored. Zero-point vibrational energy 400696.1 (Joules/Mol) 95.76867 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.61 569.59 603.08 607.07 714.99 (Kelvin) 759.59 826.87 1260.62 1261.24 1302.48 1308.74 1466.23 1564.14 1578.57 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= -231.495211 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.850 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 0.818639D-57 -57.086908 -131.447463 Total V=0 0.129399D+14 13.111930 30.191335 Vib (Bot) 0.218276D-69 -69.660994 -160.400367 Vib (Bot) 1 0.947596D+00 -0.023377 -0.053827 Vib (Bot) 2 0.451569D+00 -0.345276 -0.795027 Vib (Bot) 3 0.419170D+00 -0.377610 -0.869478 Vib (Bot) 4 0.415533D+00 -0.381395 -0.878193 Vib (Bot) 5 0.331621D+00 -0.479358 -1.103763 Vib (Bot) 6 0.303511D+00 -0.517825 -1.192337 Vib (Bot) 7 0.266554D+00 -0.574216 -1.322180 Vib (V=0) 0.345020D+01 0.537844 1.238431 Vib (V=0) 1 0.157142D+01 0.196292 0.451979 Vib (V=0) 2 0.117373D+01 0.069569 0.160188 Vib (V=0) 3 0.115246D+01 0.061626 0.141899 Vib (V=0) 4 0.115013D+01 0.060747 0.139874 Vib (V=0) 5 0.109998D+01 0.041384 0.095289 Vib (V=0) 6 0.108491D+01 0.035393 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 5.108289 11.762271 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018810 0.000000687 0.000022272 2 1 -0.000005143 -0.000001365 -0.000000828 3 6 -0.000033501 0.000052042 0.000000865 4 6 -0.000037799 -0.000046375 0.000003707 5 1 -0.000004836 0.000026687 0.000006177 6 1 0.000020463 0.000011901 0.000000196 7 1 -0.000010314 -0.000021645 0.000002397 8 1 0.000018894 -0.000017888 -0.000000642 9 6 -0.000017835 0.000006421 -0.000022159 10 1 0.000004582 -0.000002724 0.000000762 11 6 0.000046280 0.000041096 0.000000623 12 6 0.000023931 -0.000054704 -0.000005321 13 1 0.000011871 0.000024578 -0.000005359 14 1 -0.000016502 0.000016974 0.000000267 15 1 0.000004114 -0.000023537 -0.000003117 16 1 -0.000023014 -0.000012148 0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054704 RMS 0.000021307 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071094 RMS 0.000020337 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 --- 0.38925 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 R11 R2 R12 1 0.55170 -0.55168 -0.14749 -0.14749 0.14748 R3 D11 D42 D36 D5 1 0.14748 0.11263 0.11263 0.11263 0.11263 Angle between quadratic step and forces= 65.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037008 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 -0.00006 -0.00006 2.62534 R3 2.62537 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R4 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R5 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R6 3.81860 -0.00002 0.00000 -0.00053 -0.00053 3.81806 R7 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R8 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R9 3.81865 -0.00001 0.00000 -0.00059 -0.00059 3.81806 R10 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R11 2.62540 -0.00007 0.00000 -0.00006 -0.00006 2.62534 R12 2.62537 -0.00007 0.00000 -0.00004 -0.00004 2.62534 R13 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R14 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 A1 2.06262 0.00001 0.00000 0.00021 0.00021 2.06283 A2 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A3 2.10362 -0.00003 0.00000 -0.00048 -0.00048 2.10314 A4 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A5 2.07706 -0.00003 0.00000 0.00002 0.00002 2.07707 A6 1.77756 0.00001 0.00000 0.00006 0.00006 1.77762 A7 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 A8 1.68316 -0.00001 0.00000 0.00000 0.00000 1.68316 A9 1.75502 0.00001 0.00000 0.00026 0.00026 1.75528 A10 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A11 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A12 1.77752 0.00001 0.00000 0.00010 0.00010 1.77762 A13 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 A14 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A15 1.75497 0.00002 0.00000 0.00032 0.00032 1.75528 A16 2.06262 0.00001 0.00000 0.00021 0.00021 2.06283 A17 2.06259 0.00002 0.00000 0.00024 0.00024 2.06283 A18 2.10362 -0.00003 0.00000 -0.00048 -0.00048 2.10314 A19 1.77756 0.00001 0.00000 0.00006 0.00006 1.77762 A20 1.68316 -0.00001 0.00000 0.00000 0.00000 1.68316 A21 1.75502 0.00001 0.00000 0.00026 0.00026 1.75528 A22 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A23 2.07706 -0.00003 0.00000 0.00002 0.00002 2.07707 A24 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 A25 1.77752 0.00001 0.00000 0.00010 0.00010 1.77762 A26 1.68314 -0.00001 0.00000 0.00002 0.00002 1.68316 A27 1.75497 0.00002 0.00000 0.00032 0.00032 1.75528 A28 2.07502 0.00001 0.00000 -0.00028 -0.00028 2.07474 A29 2.07709 -0.00003 0.00000 -0.00001 -0.00001 2.07707 A30 1.98647 0.00001 0.00000 0.00004 0.00004 1.98651 D1 -2.87083 0.00000 0.00000 -0.00020 -0.00020 -2.87103 D2 -0.31505 -0.00001 0.00000 -0.00052 -0.00052 -0.31556 D3 1.59239 0.00001 0.00000 -0.00014 -0.00014 1.59224 D4 0.62518 0.00000 0.00000 -0.00015 -0.00015 0.62503 D5 -3.10222 -0.00001 0.00000 -0.00046 -0.00046 -3.10268 D6 -1.19479 0.00001 0.00000 -0.00009 -0.00009 -1.19487 D7 2.87093 0.00000 0.00000 0.00010 0.00010 2.87103 D8 0.31502 0.00001 0.00000 0.00054 0.00054 0.31556 D9 -1.59233 -0.00001 0.00000 0.00009 0.00009 -1.59224 D10 -0.62507 0.00000 0.00000 0.00004 0.00004 -0.62503 D11 3.10220 0.00001 0.00000 0.00048 0.00048 3.10268 D12 1.19485 -0.00001 0.00000 0.00003 0.00003 1.19487 D13 0.95896 0.00003 0.00000 0.00054 0.00054 0.95950 D14 -1.15921 0.00002 0.00000 0.00082 0.00082 -1.15839 D15 3.10385 0.00001 0.00000 0.00068 0.00068 3.10453 D16 -1.15921 0.00002 0.00000 0.00082 0.00082 -1.15839 D17 3.00580 0.00002 0.00000 0.00109 0.00109 3.00690 D18 0.98568 0.00001 0.00000 0.00096 0.00096 0.98664 D19 3.10385 0.00001 0.00000 0.00068 0.00068 3.10453 D20 0.98568 0.00001 0.00000 0.00096 0.00096 0.98664 D21 -1.03444 -0.00001 0.00000 0.00082 0.00082 -1.03362 D22 -0.95911 -0.00003 0.00000 -0.00039 -0.00039 -0.95950 D23 1.15904 -0.00002 0.00000 -0.00065 -0.00065 1.15839 D24 -3.10400 -0.00001 0.00000 -0.00053 -0.00053 -3.10453 D25 1.15904 -0.00002 0.00000 -0.00065 -0.00065 1.15839 D26 -3.00599 -0.00002 0.00000 -0.00091 -0.00091 -3.00690 D27 -0.98585 -0.00001 0.00000 -0.00079 -0.00079 -0.98664 D28 -3.10400 -0.00001 0.00000 -0.00053 -0.00053 -3.10453 D29 -0.98585 -0.00001 0.00000 -0.00079 -0.00079 -0.98664 D30 1.03429 0.00001 0.00000 -0.00067 -0.00067 1.03362 D31 1.59239 0.00001 0.00000 -0.00014 -0.00014 1.59224 D32 -2.87083 0.00000 0.00000 -0.00020 -0.00020 -2.87103 D33 -0.31505 -0.00001 0.00000 -0.00052 -0.00052 -0.31556 D34 -1.19479 0.00001 0.00000 -0.00009 -0.00009 -1.19487 D35 0.62518 0.00000 0.00000 -0.00015 -0.00015 0.62503 D36 -3.10222 -0.00001 0.00000 -0.00046 -0.00046 -3.10268 D37 -1.59233 -0.00001 0.00000 0.00009 0.00009 -1.59224 D38 2.87093 0.00000 0.00000 0.00010 0.00010 2.87103 D39 0.31502 0.00001 0.00000 0.00054 0.00054 0.31556 D40 1.19485 -0.00001 0.00000 0.00003 0.00003 1.19487 D41 -0.62507 0.00000 0.00000 0.00004 0.00004 -0.62503 D42 3.10220 0.00001 0.00000 0.00048 0.00048 3.10268 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001495 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-1.499702D-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(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R5 R(3,6) 1.076 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0207 -DE/DX = 0.0 ! ! R7 R(4,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(4,8) 1.076 -DE/DX = 0.0 ! ! R9 R(4,12) 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(9,12) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R14 R(11,14) 1.076 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(12,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1792 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.1778 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.5288 -DE/DX = 0.0 ! ! A4 A(1,3,5) 118.8901 -DE/DX = 0.0 ! ! A5 A(1,3,6) 119.0065 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8467 -DE/DX = 0.0 ! ! A7 A(5,3,6) 113.8145 -DE/DX = 0.0 ! ! A8 A(5,3,11) 96.4378 -DE/DX = 0.0 ! ! A9 A(6,3,11) 100.5552 -DE/DX = 0.0 ! ! A10 A(1,4,7) 118.8901 -DE/DX = 0.0 ! ! A11 A(1,4,8) 119.0083 -DE/DX = 0.0 ! ! A12 A(1,4,12) 101.8444 -DE/DX = 0.0 ! ! A13 A(7,4,8) 113.8163 -DE/DX = 0.0 ! ! A14 A(7,4,12) 96.4368 -DE/DX = 0.0 ! ! A15 A(8,4,12) 100.5522 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1792 -DE/DX = 0.0 ! ! A17 A(10,9,12) 118.1778 -DE/DX = 0.0 ! ! A18 A(11,9,12) 120.5288 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.8467 -DE/DX = 0.0 ! ! A20 A(3,11,13) 96.4378 -DE/DX = 0.0 ! ! A21 A(3,11,14) 100.5552 -DE/DX = 0.0 ! ! A22 A(9,11,13) 118.8901 -DE/DX = 0.0 ! ! A23 A(9,11,14) 119.0065 -DE/DX = 0.0 ! ! A24 A(13,11,14) 113.8145 -DE/DX = 0.0 ! ! A25 A(4,12,9) 101.8444 -DE/DX = 0.0 ! ! A26 A(4,12,15) 96.4368 -DE/DX = 0.0 ! ! A27 A(4,12,16) 100.5522 -DE/DX = 0.0 ! ! A28 A(9,12,15) 118.8901 -DE/DX = 0.0 ! ! A29 A(9,12,16) 119.0083 -DE/DX = 0.0 ! ! A30 A(15,12,16) 113.8163 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) -164.4866 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) -18.0509 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 91.2372 -DE/DX = 0.0 ! ! D4 D(4,1,3,5) 35.82 -DE/DX = 0.0 ! ! D5 D(4,1,3,6) -177.7443 -DE/DX = 0.0 ! ! D6 D(4,1,3,11) -68.4562 -DE/DX = 0.0 ! ! D7 D(2,1,4,7) 164.4924 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) 18.0495 -DE/DX = 0.0 ! ! D9 D(2,1,4,12) -91.2341 -DE/DX = 0.0 ! ! D10 D(3,1,4,7) -35.8139 -DE/DX = 0.0 ! ! D11 D(3,1,4,8) 177.7432 -DE/DX = 0.0 ! ! D12 D(3,1,4,12) 68.4596 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) 54.9443 -DE/DX = 0.0 ! ! D14 D(1,3,11,13) -66.4179 -DE/DX = 0.0 ! ! D15 D(1,3,11,14) 177.8376 -DE/DX = 0.0 ! ! D16 D(5,3,11,9) -66.4179 -DE/DX = 0.0 ! ! D17 D(5,3,11,13) 172.2199 -DE/DX = 0.0 ! ! D18 D(5,3,11,14) 56.4754 -DE/DX = 0.0 ! ! D19 D(6,3,11,9) 177.8376 -DE/DX = 0.0 ! ! D20 D(6,3,11,13) 56.4754 -DE/DX = 0.0 ! ! D21 D(6,3,11,14) -59.2691 -DE/DX = 0.0 ! ! D22 D(1,4,12,9) -54.9531 -DE/DX = 0.0 ! ! D23 D(1,4,12,15) 66.4082 -DE/DX = 0.0 ! ! D24 D(1,4,12,16) -177.8463 -DE/DX = 0.0 ! ! D25 D(7,4,12,9) 66.4082 -DE/DX = 0.0 ! ! D26 D(7,4,12,15) -172.2304 -DE/DX = 0.0 ! ! D27 D(7,4,12,16) -56.485 -DE/DX = 0.0 ! ! D28 D(8,4,12,9) -177.8463 -DE/DX = 0.0 ! ! D29 D(8,4,12,15) -56.485 -DE/DX = 0.0 ! ! D30 D(8,4,12,16) 59.2604 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) 91.2372 -DE/DX = 0.0 ! ! D32 D(10,9,11,13) -164.4866 -DE/DX = 0.0 ! ! D33 D(10,9,11,14) -18.0509 -DE/DX = 0.0 ! ! D34 D(12,9,11,3) -68.4562 -DE/DX = 0.0 ! ! D35 D(12,9,11,13) 35.8201 -DE/DX = 0.0 ! ! D36 D(12,9,11,14) -177.7443 -DE/DX = 0.0 ! ! D37 D(10,9,12,4) -91.2341 -DE/DX = 0.0 ! ! D38 D(10,9,12,15) 164.4924 -DE/DX = 0.0 ! ! D39 D(10,9,12,16) 18.0495 -DE/DX = 0.0 ! ! D40 D(11,9,12,4) 68.4596 -DE/DX = 0.0 ! ! D41 D(11,9,12,15) -35.8139 -DE/DX = 0.0 ! ! D42 D(11,9,12,16) 177.7432 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RHF|3-21G|C6H10|MKN112|14-Oct-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,1.2994532036,-0.1877003632,0.590044652|H,1.45 04497391,-0.2253707739,1.6545911212|C,0.8366672639,-1.3318533278,-0.04 7845384|C,1.1646128817,1.0581663018,-0.0097502147|H,0.9183641699,-1.39 90987143,-1.1168725377|H,0.9205363968,-2.279549563,0.4547649711|H,1.26 58880458,1.1343139605,-1.0764964663|H,1.4984032892,1.9320880991,0.5218 715759|C,-1.2994479529,0.1877386305,-0.5900440411|H,-1.4504316627,0.22 55025042,-1.654589018|C,-1.164602432,-1.0581786549,0.0096786746|C,-0.8 366809623,1.3318420091,0.0479165462|H,-1.265985716,-1.1344099527,1.076 4146327|H,-1.4984078425,-1.9320489545,-0.5220204981|H,-0.9182963109,1. 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046,-0.00001190,-0.00000020,0.00001031,0.00002164,-0.00000240,-0.00001 889,0.00001789,0.00000064,0.00001783,-0.00000642,0.00002216,-0.0000045 8,0.00000272,-0.00000076,-0.00004628,-0.00004110,-0.00000062,-0.000023 93,0.00005470,0.00000532,-0.00001187,-0.00002458,0.00000536,0.00001650 ,-0.00001697,-0.00000027,-0.00000411,0.00002354,0.00000312,0.00002301, 0.00001215,-0.00000016|||@ THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 14 11:29:47 2015.