Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3088. 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 29-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\optimised guess chair .chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.32769 -0.85783 0.2054 H 0.31633 -1.68061 0.4609 C 0.00226 -0.09756 -0.90868 H 0.86955 -0.31841 -1.49919 H -0.60383 0.7358 -1.21132 C -1.43434 -0.62583 1.01136 H -2.11221 0.18114 0.80464 H -1.64548 -1.24325 1.86218 C -0.3588 2.13695 0.87979 H -0.86715 3.07451 0.73988 C -0.75412 1.33725 1.94388 H -1.53994 1.63894 2.60806 H -0.28244 0.39096 2.13228 C 0.64958 1.80594 -0.01557 H 1.19138 0.88307 0.07495 H 0.91749 2.45947 -0.82229 Add virtual bond connecting atoms H13 and C6 Dist= 3.59D+00. Add virtual bond connecting atoms H15 and C3 Dist= 3.46D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R6 R(3,15) 1.8284 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R9 R(6,13) 1.9019 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3885 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8473 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8473 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.3054 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.4197 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1212 calculate D2E/DX2 analytically ! ! A6 A(1,3,15) 90.9489 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 117.4591 calculate D2E/DX2 analytically ! ! A8 A(4,3,15) 83.1484 calculate D2E/DX2 analytically ! ! A9 A(5,3,15) 95.8806 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 121.1212 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 121.4197 calculate D2E/DX2 analytically ! ! A12 A(1,6,13) 87.0603 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A14 A(7,6,13) 95.3945 calculate D2E/DX2 analytically ! ! A15 A(8,6,13) 87.6755 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.8473 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.8473 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 124.3054 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 121.4197 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 121.1212 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 117.4591 calculate D2E/DX2 analytically ! ! A22 A(6,13,11) 95.8355 calculate D2E/DX2 analytically ! ! A23 A(9,14,15) 121.1212 calculate D2E/DX2 analytically ! ! A24 A(9,14,16) 121.4197 calculate D2E/DX2 analytically ! ! A25 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! A26 A(3,15,14) 95.0162 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,15) -82.5479 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -180.0 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,15) 97.4521 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) 85.4712 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,13) -94.5288 calculate D2E/DX2 analytically ! ! D13 D(1,3,15,14) -114.737 calculate D2E/DX2 analytically ! ! D14 D(4,3,15,14) 123.7202 calculate D2E/DX2 analytically ! ! D15 D(5,3,15,14) 6.6866 calculate D2E/DX2 analytically ! ! D16 D(1,6,13,11) 113.781 calculate D2E/DX2 analytically ! ! D17 D(7,6,13,11) -7.2154 calculate D2E/DX2 analytically ! ! D18 D(8,6,13,11) -124.5841 calculate D2E/DX2 analytically ! ! D19 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D20 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D21 D(14,9,11,12) -180.0 calculate D2E/DX2 analytically ! ! D22 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D23 D(10,9,14,15) -180.0 calculate D2E/DX2 analytically ! ! D24 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D25 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D26 D(11,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D27 D(9,11,13,6) -88.3936 calculate D2E/DX2 analytically ! ! D28 D(12,11,13,6) 91.6064 calculate D2E/DX2 analytically ! ! D29 D(9,14,15,3) 87.1269 calculate D2E/DX2 analytically ! ! D30 D(16,14,15,3) -92.8731 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327690 -0.857831 0.205402 2 1 0 0.316335 -1.680609 0.460897 3 6 0 0.002265 -0.097559 -0.908682 4 1 0 0.869552 -0.318414 -1.499193 5 1 0 -0.603833 0.735804 -1.211325 6 6 0 -1.434341 -0.625831 1.011360 7 1 0 -2.112207 0.181141 0.804636 8 1 0 -1.645477 -1.243246 1.862176 9 6 0 -0.358799 2.136949 0.879790 10 1 0 -0.867146 3.074509 0.739883 11 6 0 -0.754115 1.337253 1.943877 12 1 0 -1.539936 1.638942 2.608059 13 1 0 -0.282444 0.390961 2.132284 14 6 0 0.649584 1.805944 -0.015568 15 1 0 1.191380 0.883066 0.074951 16 1 0 0.917486 2.459468 -0.822291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075644 0.000000 3 C 1.388549 2.116704 0.000000 4 H 2.151745 2.450220 1.072226 0.000000 5 H 2.150126 3.079300 1.073983 1.834422 0.000000 6 C 1.388549 2.116704 2.455497 3.421302 2.735712 7 H 2.150126 3.079300 2.735712 3.801062 2.578166 8 H 2.151745 2.450220 3.421302 4.298778 3.801062 9 C 3.069930 3.899362 2.884792 3.632797 2.529034 10 H 4.004994 4.908117 3.679084 4.420578 3.057137 11 C 2.832406 3.528822 3.281446 4.151175 3.215528 12 H 3.670991 4.367547 4.214414 5.148436 4.034804 13 H 2.296606 2.728273 3.093086 3.875297 3.376673 14 C 2.845978 3.534704 2.200000 2.600467 2.036195 15 H 2.314156 2.736255 1.828430 2.006255 2.213364 16 H 3.689322 4.375865 2.717256 2.859567 2.331690 6 7 8 9 10 6 C 0.000000 7 H 1.073983 0.000000 8 H 1.072226 1.834422 0.000000 9 C 2.967668 2.627788 3.747844 0.000000 10 H 3.753388 3.150547 4.528614 1.075644 0.000000 11 C 2.277277 2.116335 2.731332 1.388549 2.116704 12 H 2.773048 2.388516 2.979008 2.151745 2.450220 13 H 1.901894 2.270397 2.145099 2.150126 3.079300 14 C 3.363162 3.307599 4.253327 1.388549 2.116704 15 H 3.169865 3.455260 3.970282 2.150126 3.079300 16 H 4.290972 4.125131 5.242637 2.151745 2.450220 11 12 13 14 15 11 C 0.000000 12 H 1.072226 0.000000 13 H 1.073983 1.834422 0.000000 14 C 2.455497 3.421302 2.735712 0.000000 15 H 2.735712 3.801062 2.578166 1.073983 0.000000 16 H 3.421302 4.298778 3.801062 1.072226 1.834422 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 -1.482668 0.141673 -0.228858 2 1 0 -2.125319 0.220527 -1.087806 3 6 0 -0.939549 1.311964 0.284472 4 1 0 -1.150119 2.266335 -0.156554 5 1 0 -0.291163 1.294200 1.140463 6 6 0 -1.250749 -1.123716 0.293705 7 1 0 -0.617910 -1.263159 1.150157 8 1 0 -1.694930 -1.997749 -0.140390 9 6 0 1.547915 -0.144462 0.168839 10 1 0 2.346517 -0.229982 0.884333 11 6 0 0.946209 -1.314691 -0.274536 12 1 0 1.262835 -2.275428 0.080990 13 1 0 0.144139 -1.290479 -0.988355 14 6 0 1.186506 1.128904 -0.250673 15 1 0 0.396441 1.275190 -0.963300 16 1 0 1.683518 2.002512 0.122767 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6526662 3.5377867 2.2050716 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 227.2667629448 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= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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=4724234. 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) = -231.527553529 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700451. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.99D-02 1.43D-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= 5.13D-03 2.72D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-05 2.30D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.54D-07 1.40D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.56D-09 1.19D-05. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.91D-11 7.88D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 7.37D-14 4.01D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 2.56D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 301 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -11.17907 -11.17865 -11.16798 -11.16623 -11.16531 Alpha occ. eigenvalues -- -11.16441 -1.10024 -1.04031 -0.96367 -0.87735 Alpha occ. eigenvalues -- -0.78599 -0.73770 -0.66615 -0.64707 -0.60928 Alpha occ. eigenvalues -- -0.59905 -0.54853 -0.52928 -0.52617 -0.50993 Alpha occ. eigenvalues -- -0.43485 -0.32954 -0.24888 Alpha virt. eigenvalues -- 0.10632 0.17082 0.27592 0.28515 0.30957 Alpha virt. eigenvalues -- 0.31435 0.32069 0.35587 0.36410 0.37793 Alpha virt. eigenvalues -- 0.38052 0.39463 0.40466 0.52874 0.54342 Alpha virt. eigenvalues -- 0.56481 0.60414 0.83341 0.90779 0.92513 Alpha virt. eigenvalues -- 0.93114 0.99177 1.01906 1.05037 1.05431 Alpha virt. eigenvalues -- 1.06529 1.07839 1.14598 1.16042 1.18668 Alpha virt. eigenvalues -- 1.20505 1.26689 1.29692 1.33596 1.33708 Alpha virt. eigenvalues -- 1.36836 1.36998 1.39281 1.40807 1.43017 Alpha virt. eigenvalues -- 1.47335 1.55826 1.66762 1.67597 1.68875 Alpha virt. eigenvalues -- 1.75597 1.86819 1.90130 2.15533 2.21783 Alpha virt. eigenvalues -- 2.25794 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.316511 0.405435 0.417731 -0.046501 -0.046227 0.441001 2 H 0.405435 0.444934 -0.039274 -0.001137 0.001662 -0.037873 3 C 0.417731 -0.039274 5.460773 0.391828 0.399134 -0.095786 4 H -0.046501 -0.001137 0.391828 0.451646 -0.017595 0.002275 5 H -0.046227 0.001662 0.399134 -0.017595 0.421865 0.001732 6 C 0.441001 -0.037873 -0.095786 0.002275 0.001732 5.406036 7 H -0.047449 0.001671 0.001640 -0.000004 0.001226 0.399055 8 H -0.047091 -0.001239 0.002295 -0.000041 -0.000004 0.391250 9 C -0.007711 -0.000054 -0.027549 0.001044 -0.009298 -0.018121 10 H -0.000167 0.000000 0.000014 -0.000007 0.000086 -0.000001 11 C -0.037188 0.000156 -0.010127 0.000057 0.000408 0.013008 12 H 0.000897 -0.000004 0.000069 0.000000 0.000001 -0.001286 13 H -0.021007 0.000159 0.000087 -0.000007 0.000091 -0.027995 14 C -0.037429 0.000158 0.023033 -0.008243 -0.020364 -0.008212 15 H -0.020918 0.000218 -0.034464 -0.002934 -0.003871 0.000264 16 H 0.000988 -0.000005 -0.002541 0.000072 -0.000685 0.000040 7 8 9 10 11 12 1 C -0.047449 -0.047091 -0.007711 -0.000167 -0.037188 0.000897 2 H 0.001671 -0.001239 -0.000054 0.000000 0.000156 -0.000004 3 C 0.001640 0.002295 -0.027549 0.000014 -0.010127 0.000069 4 H -0.000004 -0.000041 0.001044 -0.000007 0.000057 0.000000 5 H 0.001226 -0.000004 -0.009298 0.000086 0.000408 0.000001 6 C 0.399055 0.391250 -0.018121 -0.000001 0.013008 -0.001286 7 H 0.424102 -0.018486 -0.006356 0.000059 -0.014114 -0.000468 8 H -0.018486 0.452051 0.000615 -0.000003 -0.004040 0.000046 9 C -0.006356 0.000615 5.260620 0.405691 0.439379 -0.046414 10 H 0.000059 -0.000003 0.405691 0.448356 -0.037848 -0.001507 11 C -0.014114 -0.004040 0.439379 -0.037848 5.393058 0.391560 12 H -0.000468 0.000046 -0.046414 -0.001507 0.391560 0.460742 13 H -0.003220 -0.001522 -0.049888 0.001714 0.409490 -0.020369 14 C 0.000153 0.000035 0.417252 -0.039241 -0.091688 0.002286 15 H 0.000064 -0.000004 -0.048344 0.001711 0.001941 -0.000008 16 H 0.000000 0.000000 -0.046024 -0.001429 0.002237 -0.000039 13 14 15 16 1 C -0.021007 -0.037429 -0.020918 0.000988 2 H 0.000159 0.000158 0.000218 -0.000005 3 C 0.000087 0.023033 -0.034464 -0.002541 4 H -0.000007 -0.008243 -0.002934 0.000072 5 H 0.000091 -0.020364 -0.003871 -0.000685 6 C -0.027995 -0.008212 0.000264 0.000040 7 H -0.003220 0.000153 0.000064 0.000000 8 H -0.001522 0.000035 -0.000004 0.000000 9 C -0.049888 0.417252 -0.048344 -0.046024 10 H 0.001714 -0.039241 0.001711 -0.001429 11 C 0.409490 -0.091688 0.001941 0.002237 12 H -0.020369 0.002286 -0.000008 -0.000039 13 H 0.442663 0.001827 0.001310 -0.000005 14 C 0.001827 5.428381 0.408101 0.391693 15 H 0.001310 0.408101 0.441579 -0.019852 16 H -0.000005 0.391693 -0.019852 0.457334 Mulliken charges: 1 1 C -0.270876 2 H 0.225192 3 C -0.486864 4 H 0.229546 5 H 0.271840 6 C -0.465385 7 H 0.262127 8 H 0.226138 9 C -0.264844 10 H 0.222571 11 C -0.456289 12 H 0.214493 13 H 0.266673 14 C -0.467742 15 H 0.275206 16 H 0.218215 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045684 3 C 0.014522 6 C 0.022879 9 C -0.042274 11 C 0.024877 14 C 0.025680 APT charges: 1 1 C -0.553114 2 H 0.531725 3 C -0.854692 4 H 0.544857 5 H 0.312023 6 C -0.864866 7 H 0.313289 8 H 0.564314 9 C -0.573742 10 H 0.561153 11 C -0.849004 12 H 0.566378 13 H 0.284750 14 C -0.840195 15 H 0.283231 16 H 0.573895 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021390 3 C 0.002187 6 C 0.012736 9 C -0.012589 11 C 0.002124 14 C 0.016931 Electronic spatial extent (au): = 607.3429 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1763 Y= 0.0570 Z= 0.1863 Tot= 0.2628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8925 YY= -35.0999 ZZ= -40.6060 XY= 0.9865 XZ= 5.7233 YZ= -0.6333 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3597 YY= 4.4329 ZZ= -1.0732 XY= 0.9865 XZ= 5.7233 YZ= -0.6333 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5996 YYY= 0.1870 ZZZ= 1.0471 XYY= -0.6605 XXY= -0.8436 XXZ= 0.2046 XZZ= -1.5957 YZZ= 0.0586 YYZ= 0.1126 XYZ= 0.2987 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -443.0892 YYYY= -310.2147 ZZZZ= -81.3687 XXXY= 5.1749 XXXZ= 29.5415 YYYX= 2.9435 YYYZ= -3.2349 ZZZX= 10.5095 ZZZY= -1.2141 XXYY= -121.5300 XXZZ= -88.1359 YYZZ= -72.5437 XXYZ= -0.7678 YYXZ= 10.0830 ZZXY= 0.3987 N-N= 2.272667629448D+02 E-N=-9.924421682945D+02 KE= 2.312047700977D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 85.929 1.153 80.811 2.560 -0.567 36.991 Calling FoFJK, ICntrl= 100147 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 -0.028420437 -0.017946627 -0.016443244 2 1 0.001263047 0.000945888 0.001261681 3 6 -0.017380259 0.009302822 0.006041994 4 1 -0.002853225 -0.002994239 -0.002345383 5 1 -0.013009992 -0.023554152 -0.018260161 6 6 0.007664861 0.012267819 -0.020349309 7 1 -0.011766020 -0.020306814 -0.012380668 8 1 0.000074714 -0.000330227 -0.000451338 9 6 0.009272527 -0.003091031 0.017101951 10 1 -0.002049857 -0.001167398 -0.001777261 11 6 0.013371481 -0.001899233 -0.008016680 12 1 -0.000865115 0.000027838 -0.000755710 13 1 0.017307671 0.029051696 0.024112085 14 6 0.002633107 -0.012165524 0.011173732 15 1 0.026245148 0.032821897 0.022456514 16 1 -0.001487650 -0.000962716 -0.001368204 ------------------------------------------------------------------- Cartesian Forces: Max 0.032821897 RMS 0.013815817 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053195833 RMS 0.011371973 Search for a saddle point. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08674 0.00082 0.00946 0.01619 0.01718 Eigenvalues --- 0.02067 0.02179 0.02546 0.03060 0.03457 Eigenvalues --- 0.03683 0.03997 0.04699 0.05521 0.05825 Eigenvalues --- 0.07648 0.08963 0.09190 0.10131 0.10256 Eigenvalues --- 0.12367 0.12401 0.14567 0.15357 0.16403 Eigenvalues --- 0.17727 0.20232 0.33560 0.34986 0.36354 Eigenvalues --- 0.38929 0.39102 0.39805 0.39948 0.40298 Eigenvalues --- 0.40328 0.40375 0.40401 0.41956 0.47141 Eigenvalues --- 0.48235 0.54383 Eigenvectors required to have negative eigenvalues: A26 A22 A9 A14 D29 1 0.31463 -0.29652 -0.27579 0.25301 -0.19788 D6 D9 D27 D3 D12 1 -0.19436 -0.18723 -0.18474 -0.18426 -0.17713 RFO step: Lambda0=3.597394363D-04 Lambda=-5.97218374D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.423 Iteration 1 RMS(Cart)= 0.04634755 RMS(Int)= 0.00134258 Iteration 2 RMS(Cart)= 0.00160789 RMS(Int)= 0.00035829 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00035829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 0.00033 0.00000 0.00081 0.00081 2.03348 R2 2.62398 -0.00950 0.00000 -0.01308 -0.01326 2.61072 R3 2.62398 -0.01791 0.00000 -0.00840 -0.00848 2.61550 R4 2.02621 -0.00040 0.00000 -0.00036 -0.00036 2.02585 R5 2.02953 -0.00579 0.00000 -0.00492 -0.00492 2.02462 R6 3.45523 0.05320 0.00000 0.17505 0.17499 3.63022 R7 2.02953 -0.00545 0.00000 -0.00446 -0.00446 2.02507 R8 2.02621 -0.00018 0.00000 -0.00038 -0.00038 2.02584 R9 3.59406 0.04576 0.00000 0.14955 0.14961 3.74367 R10 2.03267 0.00018 0.00000 0.00038 0.00038 2.03306 R11 2.62398 -0.01740 0.00000 -0.00752 -0.00734 2.61664 R12 2.62398 -0.00658 0.00000 -0.01090 -0.01083 2.61315 R13 2.02621 0.00017 0.00000 0.00020 0.00020 2.02641 R14 2.02953 -0.01419 0.00000 -0.02522 -0.02510 2.00444 R15 2.02953 -0.01447 0.00000 -0.02403 -0.02413 2.00540 R16 2.02621 0.00007 0.00000 0.00030 0.00030 2.02651 A1 2.05682 0.00198 0.00000 0.00434 0.00444 2.06126 A2 2.05682 0.00189 0.00000 0.00248 0.00258 2.05940 A3 2.16954 -0.00387 0.00000 -0.00682 -0.00734 2.16220 A4 2.11917 -0.00065 0.00000 0.00180 0.00128 2.12045 A5 2.11396 0.00149 0.00000 -0.00153 -0.00254 2.11142 A6 1.58736 -0.00702 0.00000 -0.01657 -0.01676 1.57060 A7 2.05005 -0.00084 0.00000 -0.00027 -0.00139 2.04866 A8 1.45121 0.00108 0.00000 -0.00079 -0.00076 1.45045 A9 1.67343 0.02401 0.00000 0.08694 0.08708 1.76051 A10 2.11396 0.00210 0.00000 0.00090 -0.00074 2.11322 A11 2.11917 -0.00132 0.00000 0.00039 -0.00045 2.11873 A12 1.51949 0.00219 0.00000 -0.00187 -0.00184 1.51765 A13 2.05005 -0.00079 0.00000 -0.00129 -0.00215 2.04790 A14 1.66495 0.01863 0.00000 0.10278 0.10268 1.76762 A15 1.53023 -0.00602 0.00000 -0.02349 -0.02352 1.50671 A16 2.05682 0.00044 0.00000 0.00043 0.00033 2.05716 A17 2.05682 0.00039 0.00000 0.00187 0.00177 2.05859 A18 2.16954 -0.00084 0.00000 -0.00230 -0.00237 2.16717 A19 2.11917 -0.00034 0.00000 -0.00311 -0.00331 2.11586 A20 2.11396 -0.00037 0.00000 0.00787 0.00777 2.12174 A21 2.05005 0.00071 0.00000 -0.00476 -0.00495 2.04510 A22 1.67264 0.01828 0.00000 -0.09989 -0.09969 1.57295 A23 2.11396 0.00247 0.00000 0.00558 0.00523 2.11919 A24 2.11917 -0.00124 0.00000 -0.00303 -0.00296 2.11621 A25 2.05005 -0.00123 0.00000 -0.00255 -0.00248 2.04757 A26 1.65835 0.01715 0.00000 -0.07630 -0.07647 1.58188 D1 0.00000 0.00591 0.00000 0.02678 0.02673 0.02673 D2 3.14159 -0.01508 0.00000 -0.05363 -0.05353 3.08807 D3 -1.44073 0.00891 0.00000 0.03800 0.03805 -1.40268 D4 -3.14159 0.00131 0.00000 -0.00104 -0.00112 3.14047 D5 0.00000 -0.01968 0.00000 -0.08146 -0.08138 -0.08138 D6 1.70086 0.00431 0.00000 0.01017 0.01020 1.71106 D7 3.14159 0.01223 0.00000 0.05807 0.05807 -3.08353 D8 0.00000 -0.00524 0.00000 -0.03204 -0.03201 -0.03201 D9 1.49175 -0.01084 0.00000 -0.06086 -0.06077 1.43098 D10 0.00000 0.01683 0.00000 0.08590 0.08589 0.08589 D11 3.14159 -0.00064 0.00000 -0.00421 -0.00419 3.13740 D12 -1.64984 -0.00624 0.00000 -0.03303 -0.03295 -1.68279 D13 -2.00254 0.00098 0.00000 0.00708 0.00729 -1.99525 D14 2.15933 0.00078 0.00000 0.00306 0.00366 2.16299 D15 0.11670 0.00354 0.00000 0.01053 0.01043 0.12713 D16 1.98585 0.00135 0.00000 0.00581 0.00640 1.99226 D17 -0.12593 -0.00087 0.00000 0.00538 0.00462 -0.12131 D18 -2.17440 0.00037 0.00000 0.00835 0.00833 -2.16607 D19 0.00000 -0.00072 0.00000 -0.01844 -0.01850 -0.01850 D20 3.14159 -0.00074 0.00000 0.01587 0.01594 -3.12566 D21 -3.14159 0.00439 0.00000 0.00721 0.00702 -3.13458 D22 0.00000 0.00437 0.00000 0.04153 0.04146 0.04146 D23 -3.14159 0.00204 0.00000 -0.00385 -0.00388 3.13772 D24 0.00000 0.00179 0.00000 0.01877 0.01880 0.01880 D25 0.00000 -0.00307 0.00000 -0.02951 -0.02942 -0.02942 D26 3.14159 -0.00332 0.00000 -0.00688 -0.00674 3.13485 D27 -1.54276 0.00201 0.00000 -0.02067 -0.02105 -1.56381 D28 1.59883 0.00199 0.00000 0.01233 0.01206 1.61089 D29 1.52065 0.00218 0.00000 0.01794 0.01817 1.53882 D30 -1.62094 0.00243 0.00000 -0.00382 -0.00365 -1.62459 Item Value Threshold Converged? Maximum Force 0.053196 0.000450 NO RMS Force 0.011372 0.000300 NO Maximum Displacement 0.127379 0.001800 NO RMS Displacement 0.046970 0.001200 NO Predicted change in Energy=-2.345721D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338719 -0.836058 0.198921 2 1 0 0.316026 -1.644296 0.474582 3 6 0 -0.014257 -0.086939 -0.915607 4 1 0 0.849252 -0.312024 -1.509699 5 1 0 -0.658521 0.696799 -1.259894 6 6 0 -1.439285 -0.589085 1.001033 7 1 0 -2.152248 0.168550 0.744040 8 1 0 -1.655661 -1.199136 1.855585 9 6 0 -0.350334 2.110613 0.886471 10 1 0 -0.901438 3.018485 0.714716 11 6 0 -0.726724 1.317799 1.957490 12 1 0 -1.530066 1.605489 2.606927 13 1 0 -0.215038 0.418016 2.189131 14 6 0 0.669357 1.795252 0.007286 15 1 0 1.250424 0.915323 0.126700 16 1 0 0.917847 2.441761 -0.811425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076070 0.000000 3 C 1.381531 2.113545 0.000000 4 H 2.145988 2.448805 1.072033 0.000000 5 H 2.140108 3.072275 1.071380 1.831259 0.000000 6 C 1.384062 2.114649 2.440567 3.408510 2.715672 7 H 2.143661 3.074312 2.718587 3.784085 2.554607 8 H 2.147254 2.448037 3.407447 4.287970 3.780881 9 C 3.025844 3.835756 2.861760 3.612452 2.588577 10 H 3.929403 4.825081 3.617832 4.370953 3.057502 11 C 2.807528 3.472801 3.276520 4.142635 3.277476 12 H 3.630284 4.303029 4.191687 5.126853 4.066646 13 H 2.355618 2.734015 3.151935 3.917526 3.488577 14 C 2.824311 3.489082 2.204927 2.602733 2.139066 15 H 2.365994 2.746956 1.921029 2.084496 2.369487 16 H 3.652924 4.325721 2.697035 2.841764 2.393941 6 7 8 9 10 6 C 0.000000 7 H 1.071621 0.000000 8 H 1.072026 1.831036 0.000000 9 C 2.913298 2.653071 3.687478 0.000000 10 H 3.658663 3.112478 4.433820 1.075848 0.000000 11 C 2.249169 2.196668 2.684822 1.384667 2.113609 12 H 2.720900 2.433568 2.906237 2.146366 2.443807 13 H 1.981063 2.429671 2.191308 2.140119 3.067162 14 C 3.334512 3.339225 4.217615 1.382819 2.112855 15 H 3.203472 3.537931 3.988146 2.137380 3.065870 16 H 4.245834 4.124615 5.195384 2.144947 2.443669 11 12 13 14 15 11 C 0.000000 12 H 1.072331 0.000000 13 H 1.060703 1.820425 0.000000 14 C 2.445465 3.410514 2.727523 0.000000 15 H 2.724498 3.789324 2.578471 1.061213 0.000000 16 H 3.410981 4.286813 3.792402 1.072385 1.822278 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 -1.464744 0.110208 -0.240600 2 1 0 -2.069642 0.163144 -1.128982 3 6 0 -0.970012 1.289923 0.281071 4 1 0 -1.197092 2.238086 -0.164661 5 1 0 -0.403724 1.296013 1.190542 6 6 0 -1.202533 -1.139511 0.293323 7 1 0 -0.650518 -1.246600 1.205563 8 1 0 -1.610995 -2.029803 -0.142314 9 6 0 1.522164 -0.113690 0.188332 10 1 0 2.263884 -0.180873 0.964725 11 6 0 0.966930 -1.292510 -0.280071 12 1 0 1.276783 -2.244336 0.104524 13 1 0 0.241496 -1.295569 -1.053910 14 6 0 1.163127 1.144970 -0.257826 15 1 0 0.439993 1.275071 -1.023543 16 1 0 1.620221 2.028527 0.142675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6451946 3.5956722 2.2449412 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 227.9633558061 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= 9.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\optimised guess chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.001451 0.005743 -0.010608 Ang= 1.39 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=4724269. 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) = -231.551008854 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0013 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 -0.022247446 -0.018327565 -0.015414901 2 1 0.001561793 0.001514959 0.001557750 3 6 -0.013988557 0.012869952 0.004473130 4 1 -0.002224170 -0.002398531 -0.002014872 5 1 -0.010121022 -0.019295320 -0.014833791 6 6 0.003669854 0.016649879 -0.012931919 7 1 -0.010206623 -0.017553695 -0.010337526 8 1 -0.000442822 -0.000532571 -0.000529655 9 6 0.009950361 0.002364662 0.014360072 10 1 -0.001511468 -0.001047504 -0.001369537 11 6 0.002105738 -0.005056816 -0.010213260 12 1 -0.000020392 0.000414875 0.000063981 13 1 0.020923377 0.019019434 0.023497559 14 6 -0.004405372 -0.010861502 0.003158470 15 1 0.027374804 0.022595336 0.021038906 16 1 -0.000418055 -0.000355593 -0.000504408 ------------------------------------------------------------------- Cartesian Forces: Max 0.027374804 RMS 0.011899800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041489990 RMS 0.008535669 Search for a saddle point. Step number 2 out of a maximum of 82 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 --- -0.08689 0.00113 0.00946 0.01617 0.01718 Eigenvalues --- 0.02066 0.02183 0.02548 0.03061 0.03454 Eigenvalues --- 0.03684 0.03994 0.04723 0.05465 0.05814 Eigenvalues --- 0.07643 0.08962 0.09185 0.10118 0.10249 Eigenvalues --- 0.12362 0.12399 0.14555 0.15351 0.16386 Eigenvalues --- 0.17712 0.20222 0.33560 0.35014 0.36340 Eigenvalues --- 0.38930 0.39105 0.39870 0.39951 0.40298 Eigenvalues --- 0.40328 0.40375 0.40402 0.41912 0.47126 Eigenvalues --- 0.48231 0.54403 Eigenvectors required to have negative eigenvalues: A26 A22 A9 A14 D29 1 0.30612 -0.29591 -0.27134 0.25443 -0.19975 D6 D9 D27 D3 D12 1 -0.19445 -0.18894 -0.18794 -0.18282 -0.17809 RFO step: Lambda0=5.743167048D-05 Lambda=-5.14186682D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.04877576 RMS(Int)= 0.00149116 Iteration 2 RMS(Cart)= 0.00203684 RMS(Int)= 0.00035831 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00035831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03348 0.00021 0.00000 0.00057 0.00057 2.03405 R2 2.61072 -0.00558 0.00000 -0.00556 -0.00570 2.60501 R3 2.61550 -0.01066 0.00000 -0.00520 -0.00528 2.61022 R4 2.02585 -0.00017 0.00000 -0.00014 -0.00014 2.02571 R5 2.02462 -0.00326 0.00000 -0.00223 -0.00223 2.02239 R6 3.63022 0.04149 0.00000 0.16110 0.16107 3.79129 R7 2.02507 -0.00314 0.00000 -0.00228 -0.00228 2.02279 R8 2.02584 -0.00003 0.00000 -0.00004 -0.00004 2.02580 R9 3.74367 0.03566 0.00000 0.14190 0.14192 3.88559 R10 2.03306 0.00011 0.00000 0.00009 0.00009 2.03315 R11 2.61664 -0.01050 0.00000 -0.00525 -0.00511 2.61154 R12 2.61315 -0.00406 0.00000 -0.00513 -0.00505 2.60810 R13 2.02641 0.00017 0.00000 0.00019 0.00019 2.02660 R14 2.00444 -0.00792 0.00000 -0.01430 -0.01422 1.99021 R15 2.00540 -0.00801 0.00000 -0.01572 -0.01578 1.98963 R16 2.02651 0.00007 0.00000 0.00015 0.00015 2.02666 A1 2.06126 0.00137 0.00000 0.00316 0.00328 2.06454 A2 2.05940 0.00132 0.00000 0.00249 0.00260 2.06201 A3 2.16220 -0.00279 0.00000 -0.00635 -0.00697 2.15523 A4 2.12045 -0.00064 0.00000 -0.00040 -0.00100 2.11946 A5 2.11142 0.00057 0.00000 -0.00340 -0.00452 2.10690 A6 1.57060 -0.00523 0.00000 -0.01831 -0.01844 1.55216 A7 2.04866 -0.00107 0.00000 -0.00180 -0.00302 2.04564 A8 1.45045 0.00061 0.00000 -0.00328 -0.00333 1.44712 A9 1.76051 0.01945 0.00000 0.09500 0.09512 1.85564 A10 2.11322 0.00079 0.00000 -0.00261 -0.00412 2.10910 A11 2.11873 -0.00105 0.00000 -0.00074 -0.00146 2.11727 A12 1.51765 0.00112 0.00000 -0.00520 -0.00525 1.51240 A13 2.04790 -0.00087 0.00000 -0.00309 -0.00395 2.04395 A14 1.76762 0.01637 0.00000 0.09961 0.09959 1.86721 A15 1.50671 -0.00464 0.00000 -0.01981 -0.01982 1.48689 A16 2.05716 0.00034 0.00000 0.00208 0.00203 2.05918 A17 2.05859 0.00027 0.00000 0.00207 0.00201 2.06061 A18 2.16717 -0.00071 0.00000 -0.00478 -0.00505 2.16212 A19 2.11586 -0.00033 0.00000 -0.00166 -0.00191 2.11396 A20 2.12174 0.00005 0.00000 0.00484 0.00437 2.12611 A21 2.04510 0.00023 0.00000 -0.00453 -0.00475 2.04035 A22 1.57295 0.00531 0.00000 -0.11233 -0.11224 1.46071 A23 2.11919 0.00182 0.00000 0.00530 0.00468 2.12387 A24 2.11621 -0.00087 0.00000 -0.00240 -0.00249 2.11372 A25 2.04757 -0.00097 0.00000 -0.00371 -0.00378 2.04379 A26 1.58188 0.00528 0.00000 -0.10202 -0.10211 1.47977 D1 0.02673 0.00517 0.00000 0.03042 0.03034 0.05707 D2 3.08807 -0.01207 0.00000 -0.05426 -0.05412 3.03395 D3 -1.40268 0.00763 0.00000 0.04557 0.04559 -1.35710 D4 3.14047 0.00082 0.00000 0.00012 0.00002 3.14049 D5 -0.08138 -0.01642 0.00000 -0.08455 -0.08443 -0.16581 D6 1.71106 0.00328 0.00000 0.01527 0.01527 1.72633 D7 -3.08353 0.01034 0.00000 0.05411 0.05402 -3.02951 D8 -0.03201 -0.00489 0.00000 -0.03260 -0.03254 -0.06455 D9 1.43098 -0.00954 0.00000 -0.05907 -0.05896 1.37202 D10 0.08589 0.01468 0.00000 0.08436 0.08428 0.17017 D11 3.13740 -0.00054 0.00000 -0.00235 -0.00227 3.13513 D12 -1.68279 -0.00519 0.00000 -0.02881 -0.02870 -1.71148 D13 -1.99525 0.00079 0.00000 0.00173 0.00194 -1.99330 D14 2.16299 0.00073 0.00000 -0.00071 -0.00011 2.16288 D15 0.12713 0.00248 0.00000 0.00533 0.00527 0.13241 D16 1.99226 0.00128 0.00000 0.00566 0.00600 1.99825 D17 -0.12131 -0.00071 0.00000 0.00357 0.00295 -0.11837 D18 -2.16607 0.00057 0.00000 0.00751 0.00738 -2.15869 D19 -0.01850 -0.00156 0.00000 -0.02576 -0.02580 -0.04431 D20 -3.12566 0.00045 0.00000 0.02215 0.02219 -3.10347 D21 -3.13458 0.00296 0.00000 0.00425 0.00410 -3.13048 D22 0.04146 0.00497 0.00000 0.05215 0.05209 0.09355 D23 3.13772 0.00077 0.00000 -0.01692 -0.01695 3.12077 D24 0.01880 0.00223 0.00000 0.02677 0.02679 0.04559 D25 -0.02942 -0.00375 0.00000 -0.04695 -0.04687 -0.07629 D26 3.13485 -0.00230 0.00000 -0.00326 -0.00313 3.13172 D27 -1.56381 -0.00008 0.00000 -0.02859 -0.02884 -1.59265 D28 1.61089 0.00186 0.00000 0.01741 0.01718 1.62807 D29 1.53882 0.00268 0.00000 0.03094 0.03112 1.56994 D30 -1.62459 0.00128 0.00000 -0.01109 -0.01093 -1.63552 Item Value Threshold Converged? Maximum Force 0.041490 0.000450 NO RMS Force 0.008536 0.000300 NO Maximum Displacement 0.135801 0.001800 NO RMS Displacement 0.049809 0.001200 NO Predicted change in Energy=-1.980029D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350131 -0.804906 0.195039 2 1 0 0.315494 -1.598908 0.486721 3 6 0 -0.029111 -0.059468 -0.919218 4 1 0 0.830158 -0.289688 -1.517342 5 1 0 -0.709336 0.673006 -1.301458 6 6 0 -1.445200 -0.545471 0.995926 7 1 0 -2.189243 0.163018 0.695549 8 1 0 -1.665564 -1.152037 1.851913 9 6 0 -0.346651 2.074174 0.886152 10 1 0 -0.940541 2.946622 0.677144 11 6 0 -0.703982 1.290150 1.966638 12 1 0 -1.522490 1.563622 2.603320 13 1 0 -0.145476 0.442149 2.246181 14 6 0 0.686918 1.770357 0.023461 15 1 0 1.315410 0.940993 0.183703 16 1 0 0.920361 2.406934 -0.807474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076372 0.000000 3 C 1.378514 2.113124 0.000000 4 H 2.142611 2.448511 1.071959 0.000000 5 H 2.133718 3.067484 1.070202 1.828505 0.000000 6 C 1.381268 2.114016 2.430902 3.399882 2.702620 7 H 2.137690 3.069479 2.706131 3.770758 2.537371 8 H 2.143850 2.447046 3.398654 4.280671 3.766815 9 C 2.960870 3.753601 2.812938 3.570645 2.623061 10 H 3.828181 4.719718 3.523586 4.292417 3.022855 11 C 2.766411 3.402374 3.256545 4.121600 3.325860 12 H 3.575495 4.226082 4.156065 5.094071 4.086772 13 H 2.409194 2.733882 3.207010 3.956204 3.599580 14 C 2.781526 3.421186 2.179358 2.576505 2.215652 15 H 2.412948 2.746407 2.006263 2.154901 2.525295 16 H 3.596540 4.252950 2.645208 2.789950 2.430317 6 7 8 9 10 6 C 0.000000 7 H 1.070412 0.000000 8 H 1.072005 1.827781 0.000000 9 C 2.842781 2.661578 3.616720 0.000000 10 H 3.542742 3.050910 4.324898 1.075898 0.000000 11 C 2.204811 2.256567 2.627181 1.381965 2.112499 12 H 2.652916 2.458829 2.821326 2.142878 2.441620 13 H 2.056165 2.580573 2.237754 2.133930 3.060456 14 C 3.294644 3.362670 4.173463 1.380147 2.111759 15 H 3.238865 3.626269 4.006232 2.130723 3.058651 16 H 4.191041 4.118723 5.140585 2.141125 2.440965 11 12 13 14 15 11 C 0.000000 12 H 1.072430 0.000000 13 H 1.053176 1.811467 0.000000 14 C 2.437445 3.402925 2.719835 0.000000 15 H 2.716378 3.780990 2.576208 1.052865 0.000000 16 H 3.403144 4.279277 3.784336 1.072464 1.813141 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 -1.435700 0.090758 -0.251712 2 1 0 -2.001928 0.127845 -1.166363 3 6 0 -0.972340 1.275942 0.278322 4 1 0 -1.208798 2.219808 -0.171456 5 1 0 -0.491112 1.296218 1.234011 6 6 0 -1.156291 -1.147953 0.291821 7 1 0 -0.686517 -1.233568 1.249822 8 1 0 -1.540117 -2.047948 -0.146221 9 6 0 1.483005 -0.094924 0.210274 10 1 0 2.157618 -0.148356 1.046694 11 6 0 0.968003 -1.278256 -0.284017 12 1 0 1.262545 -2.224736 0.125283 13 1 0 0.329590 -1.299078 -1.121379 14 6 0 1.134812 1.153394 -0.264351 15 1 0 0.493800 1.271713 -1.091169 16 1 0 1.555979 2.044337 0.158755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6276236 3.7122924 2.3063066 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 229.1756926545 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= 9.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\optimised guess chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.001170 0.005824 -0.006452 Ang= 1.01 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=4724408. 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) = -231.570589417 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0011 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 -0.018094928 -0.019533712 -0.014855758 2 1 0.001810397 0.002060481 0.001809714 3 6 -0.011485509 0.014915727 0.003987661 4 1 -0.001809517 -0.002076314 -0.001935162 5 1 -0.007922874 -0.016069196 -0.012415054 6 6 0.001737868 0.018579760 -0.008019816 7 1 -0.008883508 -0.015153716 -0.008455029 8 1 -0.000845652 -0.000845287 -0.000622568 9 6 0.011199015 0.007542966 0.013601696 10 1 -0.001091858 -0.000953261 -0.001049737 11 6 -0.006087349 -0.007720860 -0.012925002 12 1 0.000684643 0.001002692 0.000817030 13 1 0.022763209 0.012840593 0.022674372 14 6 -0.010628350 -0.010415705 -0.003157619 15 1 0.028145354 0.015479764 0.020315711 16 1 0.000509059 0.000346069 0.000229561 ------------------------------------------------------------------- Cartesian Forces: Max 0.028145354 RMS 0.011274566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033417344 RMS 0.006829201 Search for a saddle point. Step number 3 out of a maximum of 82 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 --- -0.08685 0.00395 0.00945 0.01614 0.01722 Eigenvalues --- 0.02062 0.02185 0.02551 0.03063 0.03447 Eigenvalues --- 0.03699 0.03994 0.04978 0.05392 0.05780 Eigenvalues --- 0.07629 0.08957 0.09177 0.10075 0.10205 Eigenvalues --- 0.12338 0.12382 0.14520 0.15331 0.16324 Eigenvalues --- 0.17682 0.20190 0.33536 0.35006 0.36295 Eigenvalues --- 0.38933 0.39110 0.39938 0.40133 0.40299 Eigenvalues --- 0.40328 0.40388 0.40407 0.41998 0.47096 Eigenvalues --- 0.48214 0.54439 Eigenvectors required to have negative eigenvalues: A26 A22 A9 A14 D29 1 0.29702 -0.29527 -0.26714 0.25651 -0.20181 D6 D27 D9 D3 D12 1 -0.19478 -0.19227 -0.19123 -0.18151 -0.17960 RFO step: Lambda0=1.200899409D-06 Lambda=-4.38844072D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.418 Iteration 1 RMS(Cart)= 0.04877455 RMS(Int)= 0.00161151 Iteration 2 RMS(Cart)= 0.00218714 RMS(Int)= 0.00041081 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00041081 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03405 0.00009 0.00000 0.00010 0.00010 2.03414 R2 2.60501 -0.00302 0.00000 -0.00073 -0.00080 2.60422 R3 2.61022 -0.00597 0.00000 -0.00236 -0.00241 2.60781 R4 2.02571 0.00008 0.00000 0.00046 0.00046 2.02617 R5 2.02239 -0.00153 0.00000 0.00026 0.00026 2.02265 R6 3.79129 0.03342 0.00000 0.15876 0.15878 3.95006 R7 2.02279 -0.00148 0.00000 0.00003 0.00003 2.02282 R8 2.02580 0.00016 0.00000 0.00057 0.00057 2.02636 R9 3.88559 0.02865 0.00000 0.14003 0.14001 4.02560 R10 2.03315 0.00003 0.00000 -0.00021 -0.00021 2.03294 R11 2.61154 -0.00608 0.00000 -0.00348 -0.00341 2.60813 R12 2.60810 -0.00249 0.00000 -0.00200 -0.00195 2.60615 R13 2.02660 0.00022 0.00000 0.00031 0.00031 2.02691 R14 1.99021 -0.00234 0.00000 -0.00257 -0.00254 1.98767 R15 1.98963 -0.00207 0.00000 -0.00428 -0.00429 1.98533 R16 2.02666 0.00014 0.00000 0.00023 0.00023 2.02689 A1 2.06454 0.00111 0.00000 0.00341 0.00347 2.06801 A2 2.06201 0.00111 0.00000 0.00341 0.00348 2.06548 A3 2.15523 -0.00243 0.00000 -0.00866 -0.00939 2.14584 A4 2.11946 -0.00080 0.00000 -0.00300 -0.00365 2.11581 A5 2.10690 0.00010 0.00000 -0.00471 -0.00600 2.10090 A6 1.55216 -0.00385 0.00000 -0.01640 -0.01648 1.53569 A7 2.04564 -0.00128 0.00000 -0.00442 -0.00576 2.03987 A8 1.44712 0.00042 0.00000 -0.00191 -0.00205 1.44508 A9 1.85564 0.01592 0.00000 0.09528 0.09536 1.95100 A10 2.10910 0.00011 0.00000 -0.00499 -0.00649 2.10262 A11 2.11727 -0.00105 0.00000 -0.00252 -0.00315 2.11412 A12 1.51240 0.00061 0.00000 -0.00431 -0.00446 1.50794 A13 2.04395 -0.00100 0.00000 -0.00517 -0.00615 2.03780 A14 1.86721 0.01400 0.00000 0.09186 0.09191 1.95912 A15 1.48689 -0.00336 0.00000 -0.01297 -0.01299 1.47390 A16 2.05918 0.00042 0.00000 0.00388 0.00384 2.06302 A17 2.06061 0.00033 0.00000 0.00300 0.00296 2.06356 A18 2.16212 -0.00096 0.00000 -0.00871 -0.00928 2.15284 A19 2.11396 -0.00038 0.00000 -0.00031 -0.00073 2.11323 A20 2.12611 0.00016 0.00000 0.00013 -0.00086 2.12524 A21 2.04035 -0.00005 0.00000 -0.00431 -0.00472 2.03563 A22 1.46071 -0.00073 0.00000 -0.11521 -0.11524 1.34548 A23 2.12387 0.00131 0.00000 0.00314 0.00211 2.12598 A24 2.11372 -0.00064 0.00000 -0.00136 -0.00172 2.11200 A25 2.04379 -0.00085 0.00000 -0.00532 -0.00567 2.03812 A26 1.47977 -0.00043 0.00000 -0.11419 -0.11419 1.36559 D1 0.05707 0.00481 0.00000 0.03648 0.03637 0.09344 D2 3.03395 -0.00975 0.00000 -0.05254 -0.05236 2.98159 D3 -1.35710 0.00661 0.00000 0.04858 0.04856 -1.30854 D4 3.14049 0.00043 0.00000 -0.00121 -0.00133 3.13916 D5 -0.16581 -0.01412 0.00000 -0.09023 -0.09006 -0.25587 D6 1.72633 0.00224 0.00000 0.01089 0.01085 1.73718 D7 -3.02951 0.00862 0.00000 0.04984 0.04966 -2.97984 D8 -0.06455 -0.00473 0.00000 -0.03693 -0.03682 -0.10137 D9 1.37202 -0.00817 0.00000 -0.05455 -0.05444 1.31758 D10 0.17017 0.01299 0.00000 0.08747 0.08732 0.25749 D11 3.13513 -0.00036 0.00000 0.00070 0.00083 3.13596 D12 -1.71148 -0.00380 0.00000 -0.01692 -0.01678 -1.72827 D13 -1.99330 0.00029 0.00000 -0.00545 -0.00532 -1.99862 D14 2.16288 0.00054 0.00000 -0.00519 -0.00455 2.15833 D15 0.13241 0.00166 0.00000 -0.00067 -0.00068 0.13173 D16 1.99825 0.00138 0.00000 0.00787 0.00804 2.00630 D17 -0.11837 -0.00057 0.00000 0.00375 0.00322 -0.11514 D18 -2.15869 0.00064 0.00000 0.00748 0.00716 -2.15154 D19 -0.04431 -0.00249 0.00000 -0.03645 -0.03645 -0.08076 D20 -3.10347 0.00156 0.00000 0.03040 0.03041 -3.07306 D21 -3.13048 0.00203 0.00000 0.00301 0.00297 -3.12751 D22 0.09355 0.00608 0.00000 0.06986 0.06983 0.16338 D23 3.12077 -0.00053 0.00000 -0.02919 -0.02920 3.09157 D24 0.04559 0.00283 0.00000 0.03619 0.03620 0.08179 D25 -0.07629 -0.00504 0.00000 -0.06865 -0.06861 -0.14490 D26 3.13172 -0.00169 0.00000 -0.00328 -0.00321 3.12851 D27 -1.59265 -0.00181 0.00000 -0.04031 -0.04029 -1.63295 D28 1.62807 0.00209 0.00000 0.02369 0.02358 1.65165 D29 1.56994 0.00332 0.00000 0.04386 0.04389 1.61383 D30 -1.63552 0.00010 0.00000 -0.01888 -0.01875 -1.65428 Item Value Threshold Converged? Maximum Force 0.033417 0.000450 NO RMS Force 0.006829 0.000300 NO Maximum Displacement 0.141229 0.001800 NO RMS Displacement 0.049960 0.001200 NO Predicted change in Energy=-1.753404D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.362153 -0.774191 0.191019 2 1 0 0.315338 -1.553169 0.495793 3 6 0 -0.044062 -0.024071 -0.920410 4 1 0 0.810487 -0.259241 -1.523782 5 1 0 -0.758068 0.655923 -1.336857 6 6 0 -1.451084 -0.501845 0.993787 7 1 0 -2.223490 0.157516 0.655477 8 1 0 -1.674516 -1.108303 1.849430 9 6 0 -0.344656 2.038050 0.882870 10 1 0 -0.977621 2.871887 0.635107 11 6 0 -0.686547 1.260177 1.970467 12 1 0 -1.516199 1.520465 2.598466 13 1 0 -0.076150 0.469236 2.299371 14 6 0 0.701631 1.738843 0.035688 15 1 0 1.380664 0.965276 0.246053 16 1 0 0.927043 2.363997 -0.806221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076423 0.000000 3 C 1.378092 2.114933 0.000000 4 H 2.140280 2.449103 1.072202 0.000000 5 H 2.129878 3.064456 1.070338 1.825604 0.000000 6 C 1.379993 2.115071 2.423247 3.392891 2.693064 7 H 2.132692 3.065549 2.695608 3.758706 2.522948 8 H 2.141087 2.447398 3.392042 4.274892 3.755635 9 C 2.896147 3.671822 2.755815 3.521913 2.647333 10 H 3.724232 4.612187 3.417271 4.202629 2.974448 11 C 2.722190 3.330668 3.227886 4.093839 3.362830 12 H 3.520379 4.150058 4.115248 5.057049 4.099873 13 H 2.464357 2.737934 3.257511 3.991654 3.704324 14 C 2.733332 3.346380 2.139637 2.536954 2.277568 15 H 2.462962 2.745879 2.090284 2.226400 2.678708 16 H 3.536203 4.172962 2.580494 2.722105 2.457375 6 7 8 9 10 6 C 0.000000 7 H 1.070430 0.000000 8 H 1.072305 1.824608 0.000000 9 C 2.772643 2.667983 3.549973 0.000000 10 H 3.425622 2.986707 4.219260 1.075785 0.000000 11 C 2.154795 2.303747 2.569130 1.380161 2.113177 12 H 2.582435 2.476509 2.737981 2.140952 2.443600 13 H 2.130257 2.722247 2.290382 2.130669 3.058620 14 C 3.251587 3.382465 4.128193 1.379116 2.112577 15 H 3.275720 3.716185 4.025502 2.129110 3.057456 16 H 4.136250 4.114727 5.086989 2.139272 2.441951 11 12 13 14 15 11 C 0.000000 12 H 1.072592 0.000000 13 H 1.051832 1.807838 0.000000 14 C 2.428895 3.396217 2.709448 0.000000 15 H 2.708123 3.772783 2.566024 1.050593 0.000000 16 H 3.395892 4.274677 3.773754 1.072584 1.808168 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 -1.406089 0.079332 -0.263417 2 1 0 -1.931609 0.107793 -1.202409 3 6 0 -0.959884 1.266209 0.276362 4 1 0 -1.200699 2.207946 -0.176138 5 1 0 -0.565950 1.294057 1.271180 6 6 0 -1.115285 -1.152024 0.287558 7 1 0 -0.728931 -1.223592 1.283264 8 1 0 -1.482247 -2.057607 -0.154140 9 6 0 1.442521 -0.083274 0.233215 10 1 0 2.043917 -0.125216 1.124213 11 6 0 0.959131 -1.268123 -0.283808 12 1 0 1.235073 -2.212277 0.143840 13 1 0 0.417238 -1.298936 -1.184781 14 6 0 1.106135 1.156275 -0.269101 15 1 0 0.559058 1.263043 -1.159636 16 1 0 1.494972 2.054413 0.169751 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6110488 3.8485809 2.3747979 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 230.5261307572 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= 9.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\optimised guess chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000888 0.006279 -0.003879 Ang= 0.85 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=4724476. 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) = -231.587607771 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0011 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 -0.015201071 -0.020503489 -0.014345245 2 1 0.001908609 0.002432686 0.001921980 3 6 -0.008684740 0.014874201 0.004058824 4 1 -0.001580922 -0.001940683 -0.001947036 5 1 -0.005635840 -0.012892693 -0.009897230 6 6 0.001184962 0.017618347 -0.004679758 7 1 -0.007162783 -0.012487530 -0.006286660 8 1 -0.001106838 -0.001126844 -0.000744524 9 6 0.011995572 0.012153300 0.013567082 10 1 -0.000757180 -0.000847762 -0.000777646 11 6 -0.010570228 -0.010241535 -0.014190443 12 1 0.001205583 0.001643093 0.001386297 13 1 0.021333402 0.009917151 0.020330429 14 6 -0.014170272 -0.011371297 -0.008009031 15 1 0.026028853 0.011609179 0.018740527 16 1 0.001212893 0.001163877 0.000872434 ------------------------------------------------------------------- Cartesian Forces: Max 0.026028853 RMS 0.010707178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026469374 RMS 0.005511926 Search for a saddle point. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08668 0.00872 0.00946 0.01617 0.01729 Eigenvalues --- 0.02056 0.02180 0.02552 0.03065 0.03434 Eigenvalues --- 0.03713 0.03991 0.05302 0.05677 0.05742 Eigenvalues --- 0.07603 0.08946 0.09164 0.09988 0.10142 Eigenvalues --- 0.12274 0.12324 0.14452 0.15285 0.16210 Eigenvalues --- 0.17656 0.20114 0.33531 0.34971 0.36217 Eigenvalues --- 0.38931 0.39112 0.39939 0.40234 0.40303 Eigenvalues --- 0.40328 0.40397 0.40442 0.42277 0.47039 Eigenvalues --- 0.48183 0.54491 Eigenvectors required to have negative eigenvalues: A22 A26 A9 A14 D29 1 -0.29157 0.29083 -0.26549 0.25654 -0.20480 D27 D6 D9 D3 D12 1 -0.19588 -0.19534 -0.19208 -0.18126 -0.18071 RFO step: Lambda0=1.117650103D-07 Lambda=-3.37281843D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.491 Iteration 1 RMS(Cart)= 0.04426794 RMS(Int)= 0.00178756 Iteration 2 RMS(Cart)= 0.00199015 RMS(Int)= 0.00060921 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00060921 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03414 -0.00002 0.00000 -0.00054 -0.00054 2.03360 R2 2.60422 -0.00128 0.00000 0.00181 0.00184 2.60606 R3 2.60781 -0.00290 0.00000 0.00112 0.00114 2.60895 R4 2.02617 0.00026 0.00000 0.00117 0.00117 2.02734 R5 2.02265 -0.00058 0.00000 0.00199 0.00199 2.02464 R6 3.95006 0.02647 0.00000 0.16612 0.16614 4.11620 R7 2.02282 -0.00054 0.00000 0.00180 0.00180 2.02462 R8 2.02636 0.00027 0.00000 0.00115 0.00115 2.02751 R9 4.02560 0.02289 0.00000 0.14584 0.14583 4.17143 R10 2.03294 -0.00003 0.00000 -0.00057 -0.00057 2.03237 R11 2.60813 -0.00292 0.00000 -0.00057 -0.00060 2.60753 R12 2.60615 -0.00105 0.00000 -0.00035 -0.00037 2.60578 R13 2.02691 0.00028 0.00000 0.00052 0.00052 2.02743 R14 1.98767 0.00130 0.00000 0.00573 0.00572 1.99339 R15 1.98533 0.00188 0.00000 0.00539 0.00540 1.99073 R16 2.02689 0.00025 0.00000 0.00049 0.00049 2.02738 A1 2.06801 0.00097 0.00000 0.00447 0.00433 2.07235 A2 2.06548 0.00103 0.00000 0.00453 0.00440 2.06989 A3 2.14584 -0.00237 0.00000 -0.01340 -0.01442 2.13141 A4 2.11581 -0.00103 0.00000 -0.00573 -0.00644 2.10936 A5 2.10090 -0.00013 0.00000 -0.00708 -0.00867 2.09223 A6 1.53569 -0.00234 0.00000 -0.00787 -0.00781 1.52787 A7 2.03987 -0.00137 0.00000 -0.00751 -0.00908 2.03080 A8 1.44508 0.00053 0.00000 0.00494 0.00471 1.44979 A9 1.95100 0.01204 0.00000 0.08552 0.08557 2.03657 A10 2.10262 -0.00024 0.00000 -0.00799 -0.00976 2.09286 A11 2.11412 -0.00113 0.00000 -0.00509 -0.00576 2.10836 A12 1.50794 0.00065 0.00000 0.00237 0.00230 1.51024 A13 2.03780 -0.00109 0.00000 -0.00764 -0.00893 2.02887 A14 1.95912 0.01078 0.00000 0.08159 0.08168 2.04080 A15 1.47390 -0.00204 0.00000 -0.00309 -0.00320 1.47070 A16 2.06302 0.00049 0.00000 0.00509 0.00494 2.06796 A17 2.06356 0.00041 0.00000 0.00433 0.00418 2.06774 A18 2.15284 -0.00128 0.00000 -0.01405 -0.01519 2.13765 A19 2.11323 -0.00047 0.00000 -0.00063 -0.00164 2.11159 A20 2.12524 0.00002 0.00000 -0.00570 -0.00765 2.11759 A21 2.03563 -0.00023 0.00000 -0.00564 -0.00664 2.02899 A22 1.34548 -0.00115 0.00000 -0.11109 -0.11114 1.23434 A23 2.12598 0.00070 0.00000 -0.00327 -0.00521 2.12077 A24 2.11200 -0.00054 0.00000 -0.00080 -0.00183 2.11017 A25 2.03812 -0.00072 0.00000 -0.00653 -0.00754 2.03058 A26 1.36559 -0.00101 0.00000 -0.11410 -0.11409 1.25150 D1 0.09344 0.00460 0.00000 0.04814 0.04797 0.14140 D2 2.98159 -0.00743 0.00000 -0.04804 -0.04780 2.93379 D3 -1.30854 0.00529 0.00000 0.04641 0.04634 -1.26221 D4 3.13916 0.00011 0.00000 -0.00617 -0.00632 3.13284 D5 -0.25587 -0.01192 0.00000 -0.10235 -0.10209 -0.35796 D6 1.73718 0.00080 0.00000 -0.00790 -0.00795 1.72923 D7 -2.97984 0.00670 0.00000 0.04637 0.04610 -2.93375 D8 -0.10137 -0.00451 0.00000 -0.04811 -0.04793 -0.14930 D9 1.31758 -0.00633 0.00000 -0.04949 -0.04939 1.26819 D10 0.25749 0.01119 0.00000 0.10061 0.10031 0.35780 D11 3.13596 -0.00003 0.00000 0.00613 0.00629 -3.14094 D12 -1.72827 -0.00184 0.00000 0.00475 0.00482 -1.72345 D13 -1.99862 -0.00037 0.00000 -0.01387 -0.01385 -2.01247 D14 2.15833 0.00033 0.00000 -0.00880 -0.00806 2.15027 D15 0.13173 0.00094 0.00000 -0.00731 -0.00719 0.12453 D16 2.00630 0.00150 0.00000 0.01345 0.01358 2.01987 D17 -0.11514 -0.00044 0.00000 0.00668 0.00616 -0.10898 D18 -2.15154 0.00053 0.00000 0.00834 0.00781 -2.14373 D19 -0.08076 -0.00325 0.00000 -0.05390 -0.05384 -0.13460 D20 -3.07306 0.00239 0.00000 0.04431 0.04425 -3.02881 D21 -3.12751 0.00154 0.00000 0.00398 0.00402 -3.12349 D22 0.16338 0.00718 0.00000 0.10218 0.10211 0.26549 D23 3.09157 -0.00180 0.00000 -0.04629 -0.04626 3.04530 D24 0.08179 0.00344 0.00000 0.05228 0.05223 0.13402 D25 -0.14490 -0.00658 0.00000 -0.10415 -0.10408 -0.24897 D26 3.12851 -0.00134 0.00000 -0.00558 -0.00559 3.12292 D27 -1.63295 -0.00282 0.00000 -0.05753 -0.05724 -1.69019 D28 1.65165 0.00261 0.00000 0.03612 0.03602 1.68766 D29 1.61383 0.00388 0.00000 0.06186 0.06162 1.67546 D30 -1.65428 -0.00114 0.00000 -0.03234 -0.03220 -1.68648 Item Value Threshold Converged? Maximum Force 0.026469 0.000450 NO RMS Force 0.005512 0.000300 NO Maximum Displacement 0.126610 0.001800 NO RMS Displacement 0.045227 0.001200 NO Predicted change in Energy=-1.527205D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.376400 -0.756287 0.182588 2 1 0 0.313781 -1.518551 0.499880 3 6 0 -0.058890 0.008102 -0.920461 4 1 0 0.790127 -0.232329 -1.530632 5 1 0 -0.803787 0.635006 -1.367677 6 6 0 -1.456559 -0.464726 0.991473 7 1 0 -2.254928 0.144204 0.617744 8 1 0 -1.683893 -1.073688 1.845068 9 6 0 -0.340483 2.014656 0.882455 10 1 0 -1.005560 2.811440 0.600546 11 6 0 -0.674098 1.232349 1.969039 12 1 0 -1.507431 1.484349 2.596015 13 1 0 -0.009151 0.505651 2.346502 14 6 0 0.710756 1.708268 0.044336 15 1 0 1.439737 0.996780 0.312903 16 1 0 0.937393 2.325326 -0.803524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076136 0.000000 3 C 1.379065 2.118235 0.000000 4 H 2.137859 2.450358 1.072821 0.000000 5 H 2.126423 3.061786 1.071392 1.821918 0.000000 6 C 1.380597 2.118092 2.415065 3.385650 2.683488 7 H 2.128172 3.062174 2.684620 3.745619 2.507707 8 H 2.138720 2.449109 3.385123 4.268959 3.743788 9 C 2.858187 3.613582 2.712206 3.485715 2.679772 10 H 3.646808 4.527650 3.326914 4.126856 2.941340 11 C 2.689740 3.271357 3.197885 4.066562 3.392242 12 H 3.481998 4.089988 4.079606 5.025432 4.114286 13 H 2.531775 2.758929 3.305008 4.026864 3.800435 14 C 2.697231 3.282905 2.100894 2.500548 2.332276 15 H 2.527564 2.762177 2.178200 2.308966 2.826416 16 H 3.492107 4.106476 2.525031 2.663076 2.491417 6 7 8 9 10 6 C 0.000000 7 H 1.071383 0.000000 8 H 1.072912 1.820897 0.000000 9 C 2.721185 2.689566 3.502748 0.000000 10 H 3.330088 2.945398 4.135601 1.075484 0.000000 11 C 2.109015 2.347143 2.520488 1.379843 2.115696 12 H 2.525081 2.503657 2.671819 2.139925 2.448457 13 H 2.207425 2.857055 2.355951 2.128453 3.059062 14 C 3.211888 3.401526 4.088552 1.378920 2.114734 15 H 3.314361 3.803993 4.048633 2.128296 3.058628 16 H 4.091138 4.119249 5.043756 2.138225 2.445973 11 12 13 14 15 11 C 0.000000 12 H 1.072869 0.000000 13 H 1.054857 1.806917 0.000000 14 C 2.418429 3.388444 2.695278 0.000000 15 H 2.695658 3.759803 2.544800 1.053449 0.000000 16 H 3.388008 4.270979 3.758967 1.072843 1.806597 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 -1.389324 0.065404 -0.275115 2 1 0 -1.871798 0.086117 -1.236811 3 6 0 -0.952356 1.252946 0.273174 4 1 0 -1.200835 2.192834 -0.180494 5 1 0 -0.646274 1.286280 1.299373 6 6 0 -1.076609 -1.158907 0.281051 7 1 0 -0.775070 -1.218105 1.307419 8 1 0 -1.427519 -2.070070 -0.163680 9 6 0 1.416263 -0.068169 0.254103 10 1 0 1.946538 -0.098166 1.189290 11 6 0 0.954476 -1.254176 -0.278914 12 1 0 1.221875 -2.197059 0.157569 13 1 0 0.518733 -1.291215 -1.238851 14 6 0 1.075268 1.161214 -0.269117 15 1 0 0.632696 1.250969 -1.220868 16 1 0 1.435349 2.068542 0.175955 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6060937 3.9523308 2.4306429 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 231.5397281651 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= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\optimised guess chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000680 0.006584 -0.005165 Ang= 0.96 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=4724534. 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) = -231.602233888 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0011 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 -0.012228528 -0.018655329 -0.012405743 2 1 0.001788315 0.002431254 0.001797421 3 6 -0.005450453 0.011979556 0.003544935 4 1 -0.001368291 -0.001755614 -0.001845713 5 1 -0.003030162 -0.008927130 -0.006899112 6 6 0.001265338 0.013917231 -0.002226994 7 1 -0.004917048 -0.008945132 -0.003619405 8 1 -0.001197027 -0.001262303 -0.000783683 9 6 0.010744536 0.013637535 0.012141656 10 1 -0.000514171 -0.000667546 -0.000530742 11 6 -0.011628341 -0.011096170 -0.012812609 12 1 0.001323642 0.002043468 0.001600756 13 1 0.016840263 0.007848486 0.016037569 14 6 -0.013596468 -0.011339994 -0.010174265 15 1 0.020496800 0.009044147 0.015002013 16 1 0.001471595 0.001747543 0.001173918 ------------------------------------------------------------------- Cartesian Forces: Max 0.020496800 RMS 0.009070766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018849660 RMS 0.004070689 Search for a saddle point. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08641 0.00939 0.01374 0.01617 0.01720 Eigenvalues --- 0.02045 0.02177 0.02546 0.03062 0.03415 Eigenvalues --- 0.03705 0.03974 0.05261 0.05640 0.06350 Eigenvalues --- 0.07565 0.08930 0.09146 0.09849 0.10072 Eigenvalues --- 0.12113 0.12178 0.14337 0.15179 0.16041 Eigenvalues --- 0.17621 0.19956 0.33490 0.34937 0.36118 Eigenvalues --- 0.38928 0.39111 0.39938 0.40251 0.40302 Eigenvalues --- 0.40328 0.40397 0.40476 0.42551 0.46948 Eigenvalues --- 0.48143 0.54598 Eigenvectors required to have negative eigenvalues: A22 A26 A9 A14 D29 1 -0.28776 0.28462 -0.26409 0.25664 -0.20661 D27 D6 D9 D12 D3 1 -0.19880 -0.19550 -0.19211 -0.18127 -0.18034 RFO step: Lambda0=1.146241614D-06 Lambda=-2.19361779D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.633 Iteration 1 RMS(Cart)= 0.03855288 RMS(Int)= 0.00221942 Iteration 2 RMS(Cart)= 0.00186527 RMS(Int)= 0.00102513 Iteration 3 RMS(Cart)= 0.00000333 RMS(Int)= 0.00102512 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03360 -0.00005 0.00000 -0.00095 -0.00095 2.03265 R2 2.60606 0.00020 0.00000 0.00538 0.00553 2.61159 R3 2.60895 -0.00069 0.00000 0.00461 0.00474 2.61369 R4 2.02734 0.00036 0.00000 0.00198 0.00198 2.02932 R5 2.02464 -0.00024 0.00000 0.00266 0.00266 2.02730 R6 4.11620 0.01885 0.00000 0.17602 0.17602 4.29223 R7 2.02462 -0.00016 0.00000 0.00254 0.00254 2.02716 R8 2.02751 0.00035 0.00000 0.00192 0.00192 2.02943 R9 4.17143 0.01633 0.00000 0.15273 0.15274 4.32417 R10 2.03237 -0.00004 0.00000 -0.00069 -0.00069 2.03168 R11 2.60753 -0.00030 0.00000 0.00299 0.00284 2.61036 R12 2.60578 0.00068 0.00000 0.00317 0.00305 2.60883 R13 2.02743 0.00039 0.00000 0.00105 0.00105 2.02848 R14 1.99339 0.00319 0.00000 0.01263 0.01260 2.00599 R15 1.99073 0.00375 0.00000 0.01270 0.01271 2.00344 R16 2.02738 0.00039 0.00000 0.00101 0.00101 2.02839 A1 2.07235 0.00059 0.00000 0.00269 0.00221 2.07456 A2 2.06989 0.00069 0.00000 0.00308 0.00259 2.07248 A3 2.13141 -0.00182 0.00000 -0.01553 -0.01714 2.11428 A4 2.10936 -0.00105 0.00000 -0.00985 -0.01066 2.09870 A5 2.09223 -0.00019 0.00000 -0.00844 -0.01042 2.08181 A6 1.52787 -0.00083 0.00000 0.00535 0.00568 1.53355 A7 2.03080 -0.00134 0.00000 -0.01207 -0.01381 2.01699 A8 1.44979 0.00080 0.00000 0.01526 0.01500 1.46479 A9 2.03657 0.00743 0.00000 0.06707 0.06704 2.10361 A10 2.09286 -0.00030 0.00000 -0.00948 -0.01160 2.08126 A11 2.10836 -0.00110 0.00000 -0.00934 -0.01012 2.09824 A12 1.51024 0.00102 0.00000 0.01484 0.01503 1.52527 A13 2.02887 -0.00109 0.00000 -0.01175 -0.01325 2.01562 A14 2.04080 0.00674 0.00000 0.06284 0.06289 2.10369 A15 1.47070 -0.00087 0.00000 0.00847 0.00832 1.47902 A16 2.06796 0.00027 0.00000 0.00423 0.00385 2.07181 A17 2.06774 0.00024 0.00000 0.00367 0.00328 2.07102 A18 2.13765 -0.00110 0.00000 -0.01838 -0.02052 2.11713 A19 2.11159 -0.00051 0.00000 -0.00390 -0.00611 2.10549 A20 2.11759 -0.00045 0.00000 -0.01576 -0.01942 2.09817 A21 2.02899 -0.00027 0.00000 -0.00854 -0.01081 2.01817 A22 1.23434 -0.00002 0.00000 -0.10415 -0.10419 1.13015 A23 2.12077 -0.00017 0.00000 -0.01458 -0.01829 2.10248 A24 2.11017 -0.00044 0.00000 -0.00329 -0.00564 2.10452 A25 2.03058 -0.00050 0.00000 -0.00894 -0.01135 2.01923 A26 1.25150 0.00006 0.00000 -0.11082 -0.11083 1.14067 D1 0.14140 0.00402 0.00000 0.06377 0.06346 0.20487 D2 2.93379 -0.00480 0.00000 -0.03946 -0.03917 2.89462 D3 -1.26221 0.00343 0.00000 0.04115 0.04108 -1.22113 D4 3.13284 -0.00012 0.00000 -0.01220 -0.01237 3.12046 D5 -0.35796 -0.00893 0.00000 -0.11543 -0.11501 -0.47297 D6 1.72923 -0.00070 0.00000 -0.03482 -0.03476 1.69447 D7 -2.93375 0.00437 0.00000 0.03817 0.03784 -2.89591 D8 -0.14930 -0.00393 0.00000 -0.06340 -0.06310 -0.21240 D9 1.26819 -0.00415 0.00000 -0.04293 -0.04290 1.22529 D10 0.35780 0.00851 0.00000 0.11407 0.11362 0.47142 D11 -3.14094 0.00021 0.00000 0.01250 0.01268 -3.12826 D12 -1.72345 -0.00001 0.00000 0.03297 0.03288 -1.69057 D13 -2.01247 -0.00072 0.00000 -0.02064 -0.02053 -2.03301 D14 2.15027 0.00031 0.00000 -0.00784 -0.00711 2.14317 D15 0.12453 0.00059 0.00000 -0.00930 -0.00894 0.11559 D16 2.01987 0.00142 0.00000 0.01728 0.01723 2.03711 D17 -0.10898 -0.00047 0.00000 0.00441 0.00373 -0.10526 D18 -2.14373 0.00026 0.00000 0.00440 0.00383 -2.13990 D19 -0.13460 -0.00337 0.00000 -0.07612 -0.07584 -0.21044 D20 -3.02881 0.00266 0.00000 0.06217 0.06193 -2.96688 D21 -3.12349 0.00112 0.00000 0.00423 0.00446 -3.11903 D22 0.26549 0.00715 0.00000 0.14253 0.14224 0.40772 D23 3.04530 -0.00238 0.00000 -0.06779 -0.06756 2.97774 D24 0.13402 0.00348 0.00000 0.07377 0.07350 0.20751 D25 -0.24897 -0.00687 0.00000 -0.14808 -0.14779 -0.39676 D26 3.12292 -0.00100 0.00000 -0.00652 -0.00673 3.11620 D27 -1.69019 -0.00296 0.00000 -0.07659 -0.07589 -1.76607 D28 1.68766 0.00284 0.00000 0.05479 0.05457 1.74224 D29 1.67546 0.00365 0.00000 0.08290 0.08220 1.75765 D30 -1.68648 -0.00196 0.00000 -0.05178 -0.05151 -1.73799 Item Value Threshold Converged? Maximum Force 0.018850 0.000450 NO RMS Force 0.004071 0.000300 NO Maximum Displacement 0.131177 0.001800 NO RMS Displacement 0.039192 0.001200 NO Predicted change in Energy=-1.183345D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395625 -0.757167 0.166143 2 1 0 0.307616 -1.501647 0.495067 3 6 0 -0.072182 0.031676 -0.921521 4 1 0 0.769878 -0.217915 -1.539450 5 1 0 -0.840507 0.609666 -1.397445 6 6 0 -1.461012 -0.439082 0.988790 7 1 0 -2.283284 0.121484 0.588321 8 1 0 -1.691754 -1.055751 1.837201 9 6 0 -0.332108 2.008788 0.888191 10 1 0 -1.020535 2.774587 0.579165 11 6 0 -0.668526 1.208473 1.962634 12 1 0 -1.496368 1.463462 2.596592 13 1 0 0.051769 0.555229 2.388408 14 6 0 0.713188 1.680032 0.048461 15 1 0 1.490179 1.040661 0.382319 16 1 0 0.949884 2.298055 -0.796618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075634 0.000000 3 C 1.381991 2.121802 0.000000 4 H 2.135002 2.449676 1.073870 0.000000 5 H 2.123902 3.058992 1.072800 1.816148 0.000000 6 C 1.383104 2.121521 2.408267 3.379021 2.679369 7 H 2.124505 3.058760 2.678929 3.736897 2.502638 8 H 2.135776 2.449006 3.378765 4.261850 3.736465 9 C 2.859353 3.589840 2.692878 3.473618 2.727663 10 H 3.610317 4.478530 3.267261 4.080340 2.937053 11 C 2.676863 3.232856 3.171566 4.045761 3.417350 12 H 3.471298 4.057417 4.056530 5.006969 4.136599 13 H 2.619352 2.807300 3.353371 4.067124 3.889962 14 C 2.680159 3.238367 2.067547 2.475253 2.377035 15 H 2.614417 2.806153 2.271348 2.407498 2.964020 16 H 3.474433 4.064319 2.489316 2.629507 2.533209 6 7 8 9 10 6 C 0.000000 7 H 1.072726 0.000000 8 H 1.073929 1.815348 0.000000 9 C 2.697520 2.731104 3.484345 0.000000 10 H 3.269477 2.938295 4.087136 1.075117 0.000000 11 C 2.071436 2.382798 2.487859 1.381344 2.119106 12 H 2.491174 2.540333 2.638425 2.138110 2.452647 13 H 2.288250 2.980087 2.436998 2.123876 3.057572 14 C 3.178366 3.420434 4.058060 1.380533 2.117898 15 H 3.356632 3.889261 4.078765 2.124595 3.057602 16 H 4.061037 4.136290 5.016300 2.136764 2.449981 11 12 13 14 15 11 C 0.000000 12 H 1.073426 0.000000 13 H 1.061525 1.806918 0.000000 14 C 2.407397 3.379646 2.679181 0.000000 15 H 2.680590 3.741821 2.515763 1.060175 0.000000 16 H 3.379336 4.265509 3.740113 1.073376 1.806337 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 -1.392524 0.036310 -0.282807 2 1 0 -1.832673 0.046382 -1.264212 3 6 0 -0.964525 1.229041 0.268655 4 1 0 -1.236834 2.163392 -0.185251 5 1 0 -0.739639 1.271668 1.316753 6 6 0 -1.032259 -1.178271 0.272152 7 1 0 -0.808792 -1.230012 1.320067 8 1 0 -1.363158 -2.096575 -0.175672 9 6 0 1.412053 -0.037241 0.269316 10 1 0 1.881387 -0.051230 1.236480 11 6 0 0.966537 -1.228699 -0.269251 12 1 0 1.251938 -2.166905 0.167280 13 1 0 0.646160 -1.271215 -1.280382 14 6 0 1.032336 1.177795 -0.264887 15 1 0 0.705150 1.243839 -1.271146 16 1 0 1.366754 2.097047 0.177014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6127618 3.9960635 2.4607004 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 231.9266148864 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= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\optimised guess chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.000461 0.005968 -0.011000 Ang= 1.44 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=4724551. 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) = -231.613428022 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0013 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 -0.008159067 -0.011952595 -0.008147494 2 1 0.001417894 0.001852648 0.001367219 3 6 -0.002239968 0.007131234 0.002364573 4 1 -0.001024273 -0.001279549 -0.001457012 5 1 -0.000745969 -0.004419570 -0.003692449 6 6 0.001148809 0.008201635 -0.000653712 7 1 -0.002577134 -0.004734483 -0.001071407 8 1 -0.000991770 -0.000958854 -0.000581924 9 6 0.006248115 0.009790874 0.007482208 10 1 -0.000421968 -0.000350337 -0.000353040 11 6 -0.008277113 -0.008984127 -0.007878415 12 1 0.000796207 0.001626076 0.001256833 13 1 0.009691410 0.005116627 0.010147029 14 6 -0.008668379 -0.008630302 -0.008466261 15 1 0.012626305 0.005956989 0.008853388 16 1 0.001176902 0.001633735 0.000830464 ------------------------------------------------------------------- Cartesian Forces: Max 0.012626305 RMS 0.005799511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010027070 RMS 0.002334215 Search for a saddle point. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08600 0.00935 0.01591 0.01687 0.01968 Eigenvalues --- 0.02027 0.02247 0.02535 0.03050 0.03390 Eigenvalues --- 0.03673 0.03941 0.05226 0.05538 0.06445 Eigenvalues --- 0.07505 0.08906 0.09122 0.09659 0.09985 Eigenvalues --- 0.11768 0.11853 0.14163 0.14951 0.15809 Eigenvalues --- 0.17562 0.19663 0.33390 0.34890 0.36005 Eigenvalues --- 0.38924 0.39107 0.39937 0.40251 0.40299 Eigenvalues --- 0.40327 0.40395 0.40498 0.42589 0.46880 Eigenvalues --- 0.48094 0.54821 Eigenvectors required to have negative eigenvalues: A22 A26 A9 A14 D29 1 -0.28390 0.27843 -0.26259 0.25648 -0.20635 D27 D6 D9 D12 D3 1 -0.20062 -0.19517 -0.19103 -0.18076 -0.17834 RFO step: Lambda0=2.263941358D-06 Lambda=-9.66271139D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.895 Iteration 1 RMS(Cart)= 0.03712362 RMS(Int)= 0.00262751 Iteration 2 RMS(Cart)= 0.00216613 RMS(Int)= 0.00130796 Iteration 3 RMS(Cart)= 0.00000544 RMS(Int)= 0.00130794 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00130794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03265 0.00006 0.00000 -0.00029 -0.00029 2.03236 R2 2.61159 0.00110 0.00000 0.00812 0.00813 2.61972 R3 2.61369 0.00064 0.00000 0.00587 0.00588 2.61956 R4 2.02932 0.00033 0.00000 0.00280 0.00280 2.03212 R5 2.02730 -0.00021 0.00000 0.00181 0.00181 2.02911 R6 4.29223 0.01003 0.00000 0.17444 0.17443 4.46666 R7 2.02716 -0.00010 0.00000 0.00181 0.00181 2.02897 R8 2.02943 0.00030 0.00000 0.00277 0.00277 2.03220 R9 4.32417 0.00862 0.00000 0.15300 0.15301 4.47718 R10 2.03168 0.00012 0.00000 0.00011 0.00011 2.03179 R11 2.61036 0.00186 0.00000 0.00879 0.00878 2.61914 R12 2.60883 0.00236 0.00000 0.01035 0.01034 2.61917 R13 2.02848 0.00051 0.00000 0.00258 0.00258 2.03106 R14 2.00599 0.00274 0.00000 0.01656 0.01655 2.02254 R15 2.00344 0.00337 0.00000 0.01721 0.01722 2.02066 R16 2.02839 0.00055 0.00000 0.00248 0.00248 2.03086 A1 2.07456 -0.00003 0.00000 -0.00437 -0.00502 2.06954 A2 2.07248 0.00010 0.00000 -0.00295 -0.00363 2.06885 A3 2.11428 -0.00061 0.00000 -0.00941 -0.01137 2.10290 A4 2.09870 -0.00059 0.00000 -0.01509 -0.01597 2.08273 A5 2.08181 -0.00021 0.00000 -0.00585 -0.00791 2.07390 A6 1.53355 0.00038 0.00000 0.02144 0.02168 1.55523 A7 2.01699 -0.00107 0.00000 -0.01824 -0.01969 1.99730 A8 1.46479 0.00074 0.00000 0.01766 0.01773 1.48252 A9 2.10361 0.00301 0.00000 0.04594 0.04578 2.14939 A10 2.08126 -0.00021 0.00000 -0.00521 -0.00720 2.07406 A11 2.09824 -0.00065 0.00000 -0.01424 -0.01494 2.08330 A12 1.52527 0.00123 0.00000 0.02927 0.02942 1.55469 A13 2.01562 -0.00093 0.00000 -0.01718 -0.01827 1.99735 A14 2.10369 0.00282 0.00000 0.04017 0.03999 2.14368 A15 1.47902 -0.00024 0.00000 0.00860 0.00874 1.48775 A16 2.07181 -0.00018 0.00000 -0.00317 -0.00388 2.06792 A17 2.07102 -0.00015 0.00000 -0.00333 -0.00404 2.06698 A18 2.11713 -0.00026 0.00000 -0.01116 -0.01319 2.10394 A19 2.10549 -0.00043 0.00000 -0.01540 -0.01858 2.08691 A20 2.09817 -0.00060 0.00000 -0.01704 -0.02148 2.07668 A21 2.01817 -0.00031 0.00000 -0.01826 -0.02153 1.99665 A22 1.13015 -0.00152 0.00000 -0.10750 -0.10743 1.02272 A23 2.10248 -0.00076 0.00000 -0.01966 -0.02455 2.07793 A24 2.10452 -0.00024 0.00000 -0.01432 -0.01805 2.08647 A25 2.01923 -0.00030 0.00000 -0.01832 -0.02215 1.99708 A26 1.14067 -0.00144 0.00000 -0.11672 -0.11679 1.02388 D1 0.20487 0.00275 0.00000 0.07566 0.07520 0.28007 D2 2.89462 -0.00218 0.00000 -0.02640 -0.02612 2.86849 D3 -1.22113 0.00159 0.00000 0.04050 0.04051 -1.18062 D4 3.12046 -0.00002 0.00000 -0.00986 -0.01012 3.11034 D5 -0.47297 -0.00495 0.00000 -0.11192 -0.11144 -0.58441 D6 1.69447 -0.00118 0.00000 -0.04502 -0.04481 1.64966 D7 -2.89591 0.00200 0.00000 0.02198 0.02173 -2.87418 D8 -0.21240 -0.00261 0.00000 -0.07216 -0.07179 -0.28419 D9 1.22529 -0.00208 0.00000 -0.04300 -0.04313 1.18216 D10 0.47142 0.00478 0.00000 0.10758 0.10719 0.57861 D11 -3.12826 0.00017 0.00000 0.01344 0.01367 -3.11459 D12 -1.69057 0.00070 0.00000 0.04260 0.04233 -1.64824 D13 -2.03301 -0.00029 0.00000 -0.00628 -0.00607 -2.03908 D14 2.14317 0.00044 0.00000 0.01399 0.01436 2.15753 D15 0.11559 0.00073 0.00000 0.01684 0.01751 0.13310 D16 2.03711 0.00074 0.00000 0.00231 0.00215 2.03926 D17 -0.10526 -0.00075 0.00000 -0.02415 -0.02503 -0.13028 D18 -2.13990 -0.00006 0.00000 -0.01693 -0.01717 -2.15707 D19 -0.21044 -0.00227 0.00000 -0.08485 -0.08428 -0.29472 D20 -2.96688 0.00184 0.00000 0.07182 0.07135 -2.89553 D21 -3.11903 0.00063 0.00000 0.00275 0.00306 -3.11597 D22 0.40772 0.00474 0.00000 0.15941 0.15869 0.56641 D23 2.97774 -0.00173 0.00000 -0.08094 -0.08040 2.89735 D24 0.20751 0.00241 0.00000 0.08702 0.08638 0.29390 D25 -0.39676 -0.00463 0.00000 -0.16848 -0.16767 -0.56443 D26 3.11620 -0.00049 0.00000 -0.00051 -0.00089 3.11531 D27 -1.76607 -0.00179 0.00000 -0.07846 -0.07781 -1.84388 D28 1.74224 0.00214 0.00000 0.07011 0.06948 1.81171 D29 1.75765 0.00213 0.00000 0.08824 0.08742 1.84507 D30 -1.73799 -0.00181 0.00000 -0.07105 -0.07030 -1.80829 Item Value Threshold Converged? Maximum Force 0.010027 0.000450 NO RMS Force 0.002334 0.000300 NO Maximum Displacement 0.108940 0.001800 NO RMS Displacement 0.037799 0.001200 NO Predicted change in Energy=-5.933104D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.420193 -0.760166 0.145581 2 1 0 0.295595 -1.487472 0.485187 3 6 0 -0.081235 0.054796 -0.923416 4 1 0 0.751262 -0.215072 -1.548319 5 1 0 -0.858839 0.596071 -1.428701 6 6 0 -1.465461 -0.416039 0.988541 7 1 0 -2.309720 0.106488 0.579891 8 1 0 -1.696875 -1.048487 1.826947 9 6 0 -0.320751 1.996419 0.894499 10 1 0 -1.031411 2.730481 0.559663 11 6 0 -0.667385 1.177691 1.957747 12 1 0 -1.489100 1.453183 2.593406 13 1 0 0.097113 0.608806 2.444999 14 6 0 0.715805 1.645498 0.043958 15 1 0 1.546636 1.098310 0.435984 16 1 0 0.955172 2.280042 -0.789712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075481 0.000000 3 C 1.386294 2.122441 0.000000 4 H 2.130430 2.441676 1.075353 0.000000 5 H 2.123713 3.055624 1.073760 1.806845 0.000000 6 C 1.386213 2.121945 2.406937 3.374893 2.689873 7 H 2.123682 3.055706 2.688634 3.741963 2.525706 8 H 2.130736 2.441918 3.375207 4.252102 3.742475 9 C 2.858238 3.561589 2.670596 3.465150 2.765461 10 H 3.567866 4.422400 3.203381 4.037053 2.922170 11 C 2.664646 3.193565 3.147311 4.030490 3.441362 12 H 3.468908 4.034498 4.038020 4.995616 4.160435 13 H 2.725621 2.876568 3.418326 4.129561 3.989933 14 C 2.662337 3.191671 2.025195 2.449147 2.397817 15 H 2.721522 2.872942 2.363652 2.508993 3.084737 16 H 3.465439 4.031697 2.458401 2.615848 2.556306 6 7 8 9 10 6 C 0.000000 7 H 1.073686 0.000000 8 H 1.075392 1.806846 0.000000 9 C 2.671920 2.761669 3.469096 0.000000 10 H 3.205140 2.918874 4.040971 1.075175 0.000000 11 C 2.028857 2.396503 2.456181 1.385990 2.120922 12 H 2.463766 2.557586 2.624687 2.132236 2.444807 13 H 2.369222 3.086065 2.519325 2.122293 3.054433 14 C 3.146441 3.436507 4.032075 1.386006 2.120355 15 H 3.416328 3.984457 4.130844 2.122255 3.053785 16 H 4.036149 4.154476 4.995935 2.131898 2.443403 11 12 13 14 15 11 C 0.000000 12 H 1.074790 0.000000 13 H 1.070281 1.803072 0.000000 14 C 2.407207 3.376134 2.687472 0.000000 15 H 2.687741 3.741136 2.525247 1.069289 0.000000 16 H 3.375856 4.254839 3.740676 1.074686 1.802402 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 -1.396852 -0.007038 -0.285606 2 1 0 -1.794389 -0.009396 -1.284915 3 6 0 -0.985404 1.198446 0.261506 4 1 0 -1.300804 2.119320 -0.195547 5 1 0 -0.830098 1.259384 1.322226 6 6 0 -0.974489 -1.208466 0.261903 7 1 0 -0.813404 -1.266267 1.321862 8 1 0 -1.284429 -2.132749 -0.192086 9 6 0 1.404751 0.007277 0.280378 10 1 0 1.811180 0.010157 1.275771 11 6 0 0.986274 -1.198821 -0.259225 12 1 0 1.312841 -2.120890 0.186102 13 1 0 0.796681 -1.258527 -1.310886 14 6 0 0.971730 1.208342 -0.259019 15 1 0 0.779495 1.266662 -1.309268 16 1 0 1.286861 2.133869 0.187122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6035737 4.0529367 2.4859575 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 232.2328801718 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= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\optimised guess chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 0.000318 0.005827 -0.015967 Ang= 1.95 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) = -231.618863017 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0015 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 -0.003398629 -0.005828051 -0.003189997 2 1 0.000619271 0.000721599 0.000581848 3 6 0.001261632 0.001679061 0.000793276 4 1 -0.000571699 -0.000580388 -0.000793704 5 1 0.000255455 -0.000314197 -0.000898925 6 6 0.000888834 0.001160410 0.000859884 7 1 -0.000763763 -0.000781453 0.000281796 8 1 -0.000582008 -0.000385737 -0.000322362 9 6 0.001598062 0.004764555 0.002873804 10 1 -0.000330049 0.000077042 -0.000149912 11 6 -0.002322700 -0.001622990 -0.002281446 12 1 -0.000173939 0.000424737 0.000409490 13 1 0.002250743 0.000822084 0.002943284 14 6 -0.003065925 -0.001958635 -0.003066575 15 1 0.003946615 0.001068446 0.002019260 16 1 0.000388101 0.000753517 -0.000059719 ------------------------------------------------------------------- Cartesian Forces: Max 0.005828051 RMS 0.001908354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003236296 RMS 0.001088402 Search for a saddle point. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08539 0.00931 0.01595 0.01690 0.01985 Eigenvalues --- 0.02124 0.02272 0.02525 0.03031 0.03364 Eigenvalues --- 0.03650 0.03891 0.05161 0.05410 0.06801 Eigenvalues --- 0.07446 0.08872 0.09071 0.09376 0.09878 Eigenvalues --- 0.11267 0.11340 0.13926 0.14596 0.15503 Eigenvalues --- 0.17475 0.19209 0.33214 0.34815 0.35900 Eigenvalues --- 0.38912 0.39100 0.39936 0.40248 0.40295 Eigenvalues --- 0.40325 0.40392 0.40507 0.42712 0.46769 Eigenvalues --- 0.48033 0.54927 Eigenvectors required to have negative eigenvalues: A22 A26 A9 A14 D29 1 -0.27636 0.27221 -0.26188 0.25498 -0.20797 D27 D6 D9 D12 D3 1 -0.20121 -0.19469 -0.18973 -0.18154 -0.17752 RFO step: Lambda0=2.620641902D-07 Lambda=-1.17833367D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01888168 RMS(Int)= 0.00038466 Iteration 2 RMS(Cart)= 0.00027525 RMS(Int)= 0.00025697 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00025697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03236 0.00011 0.00000 0.00006 0.00006 2.03243 R2 2.61972 0.00186 0.00000 0.00596 0.00599 2.62571 R3 2.61956 0.00131 0.00000 0.00478 0.00479 2.62436 R4 2.03212 0.00016 0.00000 0.00115 0.00115 2.03327 R5 2.02911 0.00008 0.00000 0.00113 0.00113 2.03024 R6 4.46666 0.00254 0.00000 0.04603 0.04602 4.51268 R7 2.02897 0.00011 0.00000 0.00114 0.00114 2.03012 R8 2.03220 0.00010 0.00000 0.00089 0.00089 2.03309 R9 4.47718 0.00249 0.00000 0.04136 0.04137 4.51855 R10 2.03179 0.00032 0.00000 0.00079 0.00079 2.03257 R11 2.61914 0.00168 0.00000 0.00492 0.00489 2.62403 R12 2.61917 0.00220 0.00000 0.00616 0.00614 2.62531 R13 2.03106 0.00048 0.00000 0.00195 0.00195 2.03301 R14 2.02254 0.00226 0.00000 0.00724 0.00723 2.02976 R15 2.02066 0.00296 0.00000 0.01062 0.01064 2.03130 R16 2.03086 0.00058 0.00000 0.00219 0.00219 2.03305 A1 2.06954 -0.00007 0.00000 -0.00537 -0.00573 2.06381 A2 2.06885 0.00008 0.00000 -0.00396 -0.00434 2.06450 A3 2.10290 -0.00036 0.00000 -0.00601 -0.00673 2.09618 A4 2.08273 -0.00016 0.00000 -0.00652 -0.00684 2.07589 A5 2.07390 0.00006 0.00000 -0.00378 -0.00405 2.06985 A6 1.55523 0.00097 0.00000 0.03150 0.03173 1.58697 A7 1.99730 -0.00050 0.00000 -0.00909 -0.00925 1.98804 A8 1.48252 0.00059 0.00000 0.01641 0.01652 1.49904 A9 2.14939 -0.00051 0.00000 -0.01360 -0.01370 2.13569 A10 2.07406 0.00010 0.00000 -0.00439 -0.00469 2.06937 A11 2.08330 -0.00014 0.00000 -0.00546 -0.00570 2.07760 A12 1.55469 0.00087 0.00000 0.02680 0.02698 1.58167 A13 1.99735 -0.00049 0.00000 -0.00911 -0.00927 1.98808 A14 2.14368 -0.00040 0.00000 -0.00777 -0.00781 2.13588 A15 1.48775 0.00047 0.00000 0.01509 0.01513 1.50288 A16 2.06792 -0.00005 0.00000 -0.00258 -0.00276 2.06517 A17 2.06698 0.00006 0.00000 -0.00227 -0.00245 2.06453 A18 2.10394 -0.00038 0.00000 -0.00819 -0.00884 2.09510 A19 2.08691 -0.00031 0.00000 -0.00746 -0.00781 2.07910 A20 2.07668 0.00010 0.00000 -0.00823 -0.00905 2.06764 A21 1.99665 -0.00033 0.00000 -0.01087 -0.01123 1.98542 A22 1.02272 0.00324 0.00000 -0.01289 -0.01288 1.00984 A23 2.07793 -0.00027 0.00000 -0.01010 -0.01100 2.06693 A24 2.08647 -0.00018 0.00000 -0.00775 -0.00828 2.07819 A25 1.99708 -0.00024 0.00000 -0.01221 -0.01274 1.98434 A26 1.02388 0.00301 0.00000 -0.01579 -0.01581 1.00807 D1 0.28007 0.00126 0.00000 0.04581 0.04567 0.32574 D2 2.86849 -0.00006 0.00000 0.00500 0.00496 2.87345 D3 -1.18062 0.00002 0.00000 0.00857 0.00862 -1.17200 D4 3.11034 -0.00002 0.00000 -0.01030 -0.01033 3.10001 D5 -0.58441 -0.00133 0.00000 -0.05111 -0.05105 -0.63546 D6 1.64966 -0.00126 0.00000 -0.04754 -0.04738 1.60228 D7 -2.87418 0.00019 0.00000 -0.00123 -0.00124 -2.87542 D8 -0.28419 -0.00101 0.00000 -0.04131 -0.04122 -0.32541 D9 1.18216 0.00004 0.00000 -0.00834 -0.00842 1.17374 D10 0.57861 0.00149 0.00000 0.05511 0.05502 0.63363 D11 -3.11459 0.00030 0.00000 0.01502 0.01505 -3.09954 D12 -1.64824 0.00134 0.00000 0.04799 0.04784 -1.60039 D13 -2.03908 -0.00011 0.00000 0.00045 0.00091 -2.03816 D14 2.15753 0.00020 0.00000 0.01162 0.01144 2.16896 D15 0.13310 0.00051 0.00000 0.01443 0.01451 0.14761 D16 2.03926 0.00018 0.00000 0.00084 0.00045 2.03971 D17 -0.13028 -0.00045 0.00000 -0.01099 -0.01112 -0.14140 D18 -2.15707 -0.00009 0.00000 -0.00845 -0.00834 -2.16541 D19 -0.29472 -0.00066 0.00000 -0.02992 -0.02984 -0.32456 D20 -2.89553 0.00053 0.00000 0.02710 0.02704 -2.86849 D21 -3.11597 0.00062 0.00000 0.01620 0.01620 -3.09976 D22 0.56641 0.00181 0.00000 0.07322 0.07308 0.63949 D23 2.89735 -0.00064 0.00000 -0.03205 -0.03197 2.86538 D24 0.29390 0.00084 0.00000 0.03279 0.03268 0.32658 D25 -0.56443 -0.00194 0.00000 -0.07820 -0.07805 -0.64247 D26 3.11531 -0.00047 0.00000 -0.01336 -0.01339 3.10191 D27 -1.84388 -0.00061 0.00000 -0.03688 -0.03673 -1.88061 D28 1.81171 0.00052 0.00000 0.01634 0.01624 1.82795 D29 1.84507 0.00068 0.00000 0.03658 0.03637 1.88144 D30 -1.80829 -0.00070 0.00000 -0.02379 -0.02365 -1.83194 Item Value Threshold Converged? Maximum Force 0.003236 0.000450 NO RMS Force 0.001088 0.000300 NO Maximum Displacement 0.054434 0.001800 NO RMS Displacement 0.018923 0.001200 NO Predicted change in Energy=-6.148999D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.435045 -0.788971 0.129740 2 1 0 0.282955 -1.512872 0.472046 3 6 0 -0.077157 0.045804 -0.921774 4 1 0 0.747634 -0.235917 -1.552680 5 1 0 -0.850201 0.589522 -1.432668 6 6 0 -1.463566 -0.425017 0.988989 7 1 0 -2.312194 0.094158 0.583536 8 1 0 -1.700559 -1.065252 1.820502 9 6 0 -0.310664 2.019511 0.907012 10 1 0 -1.022014 2.754108 0.573480 11 6 0 -0.670973 1.181133 1.953646 12 1 0 -1.489122 1.463329 2.592699 13 1 0 0.101250 0.629981 2.457237 14 6 0 0.710107 1.650299 0.039982 15 1 0 1.558418 1.126546 0.441851 16 1 0 0.951745 2.294187 -0.787341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075514 0.000000 3 C 1.389466 2.121765 0.000000 4 H 2.129586 2.438454 1.075960 0.000000 5 H 2.124551 3.054839 1.074356 1.802451 0.000000 6 C 1.388750 2.121555 2.407242 3.374203 2.696280 7 H 2.123566 3.054468 2.695123 3.746321 2.539269 8 H 2.129914 2.439882 3.374901 4.249683 3.747600 9 C 2.916709 3.608228 2.700833 3.501005 2.794651 10 H 3.618680 4.463222 3.234725 4.073384 2.956279 11 C 2.695108 3.219128 3.147956 4.039159 3.442275 12 H 3.500015 4.061429 4.044075 5.007464 4.168375 13 H 2.778179 2.926742 3.433774 4.152954 4.004780 14 C 2.696195 3.220992 2.029572 2.468966 2.393430 15 H 2.782177 2.931594 2.388007 2.547907 3.098978 16 H 3.502868 4.065346 2.476274 2.651194 2.563072 6 7 8 9 10 6 C 0.000000 7 H 1.074292 0.000000 8 H 1.075863 1.802336 0.000000 9 C 2.704001 2.796023 3.504574 0.000000 10 H 3.236426 2.956349 4.074678 1.075591 0.000000 11 C 2.034327 2.398400 2.474676 1.388576 2.121872 12 H 2.477578 2.566868 2.652304 2.130644 2.441629 13 H 2.391113 3.102027 2.554557 2.122184 3.053224 14 C 3.151571 3.442575 4.044228 1.389255 2.122087 15 H 3.440798 4.008432 4.162401 2.123023 3.053672 16 H 4.047609 4.168060 5.012124 2.130717 2.441123 11 12 13 14 15 11 C 0.000000 12 H 1.075822 0.000000 13 H 1.074104 1.800584 0.000000 14 C 2.406160 3.374601 2.693488 0.000000 15 H 2.694195 3.745273 2.536079 1.074918 0.000000 16 H 3.374183 4.251215 3.744357 1.075846 1.800653 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 -1.430176 0.017717 -0.274260 2 1 0 -1.825251 0.022731 -1.274571 3 6 0 -0.967317 1.215721 0.255989 4 1 0 -1.281127 2.140618 -0.195431 5 1 0 -0.807544 1.280998 1.316390 6 6 0 -1.001665 -1.191276 0.258038 7 1 0 -0.842286 -1.258033 1.318342 8 1 0 -1.340226 -2.108652 -0.190604 9 6 0 1.434847 -0.018733 0.271182 10 1 0 1.844136 -0.024997 1.265837 11 6 0 0.966483 -1.214881 -0.256083 12 1 0 1.284948 -2.142401 0.186273 13 1 0 0.797170 -1.276151 -1.314987 14 6 0 0.997217 1.191081 -0.253089 15 1 0 0.832324 1.259684 -1.313066 16 1 0 1.341533 2.108434 0.191154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6158101 3.9667559 2.4494644 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 231.2617108656 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= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\optimised guess chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.000157 -0.001287 0.009125 Ang= -1.06 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=4724581. 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) = -231.619025933 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0018 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 0.001519733 0.004397795 0.002607528 2 1 0.000034189 -0.000389181 -0.000031558 3 6 -0.000666929 0.001558047 -0.001585996 4 1 0.000166855 0.000512529 -0.000020067 5 1 0.000224212 -0.000070962 -0.000304187 6 6 -0.001755967 0.000311851 -0.000722777 7 1 -0.000118252 0.000085358 0.000448858 8 1 0.000115248 0.000503848 0.000473202 9 6 -0.003221935 -0.004538970 -0.002847847 10 1 -0.000151772 0.000181562 -0.000018339 11 6 0.001545810 -0.000483543 0.002500159 12 1 -0.000547465 -0.000452298 -0.000298290 13 1 -0.000192293 -0.000200503 0.000396510 14 6 0.003476915 -0.001335515 0.000467231 15 1 -0.000031995 0.000376324 -0.000427512 16 1 -0.000396355 -0.000456341 -0.000636916 ------------------------------------------------------------------- Cartesian Forces: Max 0.004538970 RMS 0.001464049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011066859 RMS 0.002033496 Search for a saddle point. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08514 -0.00205 0.00934 0.01656 0.01976 Eigenvalues --- 0.02088 0.02191 0.02521 0.03026 0.03352 Eigenvalues --- 0.03639 0.03871 0.05088 0.05363 0.07365 Eigenvalues --- 0.08361 0.08870 0.09058 0.09568 0.09858 Eigenvalues --- 0.11059 0.11118 0.13861 0.14328 0.15410 Eigenvalues --- 0.17637 0.18982 0.33308 0.35570 0.36702 Eigenvalues --- 0.38910 0.39096 0.39935 0.40247 0.40295 Eigenvalues --- 0.40324 0.40390 0.40508 0.44539 0.47155 Eigenvalues --- 0.48018 0.54911 Eigenvectors required to have negative eigenvalues: A26 A22 A9 A14 D29 1 0.27569 -0.26780 -0.26025 0.25484 -0.21297 D27 D12 D6 D9 D3 1 -0.19333 -0.18833 -0.18721 -0.18611 -0.17892 RFO step: Lambda0=7.218390890D-06 Lambda=-4.77277338D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.472 Iteration 1 RMS(Cart)= 0.07273926 RMS(Int)= 0.00386424 Iteration 2 RMS(Cart)= 0.00455058 RMS(Int)= 0.00147798 Iteration 3 RMS(Cart)= 0.00002074 RMS(Int)= 0.00147792 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00147792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03243 0.00027 0.00000 0.00283 0.00283 2.03525 R2 2.62571 0.00094 0.00000 0.00264 0.00098 2.62669 R3 2.62436 0.00046 0.00000 0.00456 0.00292 2.62727 R4 2.03327 0.00001 0.00000 0.00303 0.00303 2.03630 R5 2.03024 -0.00005 0.00000 0.00033 0.00033 2.03057 R6 4.51268 -0.00178 0.00000 0.12485 0.12441 4.63709 R7 2.03012 -0.00003 0.00000 0.00024 0.00024 2.03036 R8 2.03309 0.00004 0.00000 0.00284 0.00284 2.03593 R9 4.51855 -0.00149 0.00000 0.11475 0.11497 4.63352 R10 2.03257 0.00023 0.00000 0.00216 0.00216 2.03474 R11 2.62403 0.00069 0.00000 0.01458 0.01621 2.64024 R12 2.62531 0.00147 0.00000 0.01337 0.01504 2.64035 R13 2.03301 0.00012 0.00000 0.00431 0.00431 2.03732 R14 2.02976 -0.00158 0.00000 0.01061 0.01061 2.04037 R15 2.03130 -0.00210 0.00000 0.01075 0.01120 2.04250 R16 2.03305 0.00013 0.00000 0.00438 0.00438 2.03744 A1 2.06381 -0.00061 0.00000 -0.02134 -0.02146 2.04235 A2 2.06450 -0.00068 0.00000 -0.02098 -0.02125 2.04325 A3 2.09618 0.00168 0.00000 0.01498 0.01226 2.10843 A4 2.07589 0.00080 0.00000 -0.01917 -0.01953 2.05636 A5 2.06985 -0.00013 0.00000 0.00786 0.00628 2.07612 A6 1.58697 -0.00076 0.00000 0.04372 0.04329 1.63026 A7 1.98804 -0.00032 0.00000 -0.02541 -0.02572 1.96232 A8 1.49904 -0.00055 0.00000 -0.01341 -0.01292 1.48612 A9 2.13569 0.00092 0.00000 0.02493 0.02384 2.15954 A10 2.06937 -0.00011 0.00000 0.00741 0.00538 2.07476 A11 2.07760 0.00082 0.00000 -0.01817 -0.01836 2.05924 A12 1.58167 -0.00040 0.00000 0.04107 0.04105 1.62273 A13 1.98808 -0.00024 0.00000 -0.02317 -0.02314 1.96494 A14 2.13588 0.00055 0.00000 0.03747 0.03628 2.17216 A15 1.50288 -0.00078 0.00000 -0.02817 -0.02816 1.47473 A16 2.06517 -0.00068 0.00000 -0.02252 -0.02425 2.04092 A17 2.06453 -0.00057 0.00000 -0.01988 -0.02148 2.04305 A18 2.09510 0.00183 0.00000 0.02584 0.02911 2.12420 A19 2.07910 0.00039 0.00000 -0.03506 -0.03656 2.04254 A20 2.06764 0.00010 0.00000 0.02253 0.01914 2.08677 A21 1.98542 0.00056 0.00000 -0.03339 -0.03270 1.95272 A22 1.00984 -0.01069 0.00000 -0.14847 -0.14709 0.86275 A23 2.06693 0.00015 0.00000 0.01176 0.00837 2.07530 A24 2.07819 0.00022 0.00000 -0.03556 -0.03773 2.04046 A25 1.98434 0.00054 0.00000 -0.03267 -0.03310 1.95125 A26 1.00807 -0.01107 0.00000 -0.14327 -0.14254 0.86553 D1 0.32574 -0.00065 0.00000 0.07302 0.07263 0.39836 D2 2.87345 -0.00011 0.00000 -0.00126 -0.00152 2.87193 D3 -1.17200 0.00042 0.00000 0.06369 0.06399 -1.10800 D4 3.10001 0.00037 0.00000 -0.01372 -0.01392 3.08609 D5 -0.63546 0.00090 0.00000 -0.08800 -0.08806 -0.72352 D6 1.60228 0.00143 0.00000 -0.02305 -0.02255 1.57972 D7 -2.87542 -0.00003 0.00000 -0.00357 -0.00332 -2.87874 D8 -0.32541 0.00076 0.00000 -0.07241 -0.07231 -0.39772 D9 1.17374 -0.00037 0.00000 -0.08128 -0.08190 1.09184 D10 0.63363 -0.00106 0.00000 0.08327 0.08331 0.71694 D11 -3.09954 -0.00027 0.00000 0.01443 0.01432 -3.08522 D12 -1.60039 -0.00140 0.00000 0.00556 0.00473 -1.59566 D13 -2.03816 0.00108 0.00000 0.07000 0.06944 -1.96872 D14 2.16896 0.00021 0.00000 0.09214 0.09202 2.26098 D15 0.14761 0.00075 0.00000 0.12609 0.12688 0.27449 D16 2.03971 -0.00114 0.00000 -0.04798 -0.04688 1.99283 D17 -0.14140 -0.00094 0.00000 -0.10658 -0.10798 -0.24938 D18 -2.16541 -0.00026 0.00000 -0.06842 -0.06820 -2.23361 D19 -0.32456 0.00107 0.00000 -0.03182 -0.03216 -0.35672 D20 -2.86849 -0.00101 0.00000 0.06113 0.06149 -2.80700 D21 -3.09976 -0.00054 0.00000 0.02247 0.01997 -3.07980 D22 0.63949 -0.00262 0.00000 0.11542 0.11361 0.75310 D23 2.86538 0.00078 0.00000 -0.06983 -0.07028 2.79509 D24 0.32658 -0.00100 0.00000 0.04074 0.04063 0.36720 D25 -0.64247 0.00237 0.00000 -0.12465 -0.12302 -0.76549 D26 3.10191 0.00058 0.00000 -0.01408 -0.01211 3.08980 D27 -1.88061 0.00126 0.00000 -0.05113 -0.05594 -1.93655 D28 1.82795 -0.00066 0.00000 0.03889 0.03569 1.86364 D29 1.88144 -0.00057 0.00000 0.06132 0.06532 1.94676 D30 -1.83194 0.00103 0.00000 -0.04555 -0.04279 -1.87472 Item Value Threshold Converged? Maximum Force 0.011067 0.000450 NO RMS Force 0.002033 0.000300 NO Maximum Displacement 0.296870 0.001800 NO RMS Displacement 0.074551 0.001200 NO Predicted change in Energy=-2.077613D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.466055 -0.738941 0.119180 2 1 0 0.263941 -1.442215 0.483132 3 6 0 -0.073723 0.098100 -0.918846 4 1 0 0.745045 -0.222795 -1.541571 5 1 0 -0.826740 0.628191 -1.472549 6 6 0 -1.471065 -0.357041 1.000670 7 1 0 -2.341184 0.139131 0.611974 8 1 0 -1.702641 -1.017179 1.820004 9 6 0 -0.301776 1.927155 0.896463 10 1 0 -1.058192 2.597011 0.524322 11 6 0 -0.656903 1.104230 1.968248 12 1 0 -1.503827 1.410065 2.561115 13 1 0 0.115935 0.653742 2.572872 14 6 0 0.732686 1.587237 0.020936 15 1 0 1.655971 1.200194 0.428334 16 1 0 0.909141 2.253663 -0.808026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077010 0.000000 3 C 1.389986 2.110007 0.000000 4 H 2.119260 2.412026 1.077562 0.000000 5 H 2.129024 3.049730 1.074531 1.788700 0.000000 6 C 1.390293 2.110851 2.417490 3.375226 2.739096 7 H 2.128371 3.050234 2.736142 3.780681 2.622586 8 H 2.121170 2.415642 3.376170 4.233485 3.783563 9 C 2.781946 3.441443 2.587044 3.414986 2.752292 10 H 3.412234 4.250304 3.049012 3.933305 2.813773 11 C 2.617776 3.088350 3.112509 4.005656 3.477720 12 H 3.414416 3.946963 3.984543 4.955369 4.164158 13 H 2.880778 2.963436 3.540735 4.253556 4.153880 14 C 2.618728 3.100149 1.936754 2.391192 2.362641 15 H 2.891161 2.987151 2.453843 2.595228 3.178741 16 H 3.421484 3.967730 2.371657 2.588023 2.469217 6 7 8 9 10 6 C 0.000000 7 H 1.074420 0.000000 8 H 1.077366 1.790007 0.000000 9 C 2.568200 2.727114 3.388872 0.000000 10 H 3.020563 2.773973 3.893132 1.076736 0.000000 11 C 1.932455 2.368058 2.369793 1.397156 2.115266 12 H 2.357695 2.472972 2.545640 2.117399 2.399157 13 H 2.451953 3.185496 2.581861 2.146256 3.058010 14 C 3.097840 3.448915 3.993801 1.397212 2.116668 15 H 3.539901 4.139665 4.258375 2.140184 3.054013 16 H 3.968947 4.129438 4.942302 2.116178 2.400716 11 12 13 14 15 11 C 0.000000 12 H 1.078103 0.000000 13 H 1.079717 1.787678 0.000000 14 C 2.440549 3.389084 2.786426 0.000000 15 H 2.780275 3.818000 2.696176 1.080847 0.000000 16 H 3.388420 4.229088 3.823532 1.078164 1.787774 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147849 -1.370399 -0.278046 2 1 0 -0.175275 -1.695237 -1.304534 3 6 0 -1.307207 -0.800681 0.235151 4 1 0 -2.241268 -1.042138 -0.244815 5 1 0 -1.408247 -0.696222 1.299809 6 6 0 1.097292 -1.050448 0.251265 7 1 0 1.200795 -0.961849 1.317011 8 1 0 1.969692 -1.477259 -0.215071 9 6 0 0.149866 1.336266 0.291651 10 1 0 0.188158 1.620657 1.329445 11 6 0 1.315623 0.800019 -0.261067 12 1 0 2.241682 1.010886 0.249086 13 1 0 1.440465 0.788812 -1.333484 14 6 0 -1.110480 1.064782 -0.246889 15 1 0 -1.238071 1.096413 -1.319712 16 1 0 -1.961400 1.478701 0.269875 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5287998 4.3067017 2.5569891 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 233.8770706397 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= 1.15D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\optimised guess chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.739998 -0.006722 0.008506 -0.672522 Ang= -84.54 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=4724691. 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) = -231.613584454 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0014 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 0.005633001 -0.008648868 0.002325287 2 1 -0.001646223 -0.002150555 -0.001573600 3 6 0.003738592 -0.007942534 -0.004695580 4 1 0.000147802 -0.000021684 0.000166235 5 1 -0.000575088 0.002743227 0.001813727 6 6 -0.000669061 -0.011229859 0.003072442 7 1 0.000866249 0.003380251 0.000251430 8 1 -0.000382164 -0.001070656 -0.000695648 9 6 0.003715642 0.008725884 0.004435772 10 1 0.000314935 0.000375321 0.000340220 11 6 -0.001343437 0.015124312 -0.000999012 12 1 0.000564258 0.001018690 0.000328455 13 1 -0.001952026 -0.006526200 -0.007702285 14 6 -0.001964528 0.014219499 0.005483473 15 1 -0.006359387 -0.008155739 -0.002692366 16 1 -0.000088567 0.000158911 0.000141449 ------------------------------------------------------------------- Cartesian Forces: Max 0.015124312 RMS 0.004960614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047934435 RMS 0.008315405 Search for a saddle point. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08424 -0.00828 0.00937 0.01653 0.01943 Eigenvalues --- 0.02082 0.02463 0.02525 0.03025 0.03313 Eigenvalues --- 0.03605 0.03830 0.05012 0.05255 0.07294 Eigenvalues --- 0.08494 0.08829 0.09050 0.09665 0.10696 Eigenvalues --- 0.10756 0.10945 0.13554 0.13952 0.15044 Eigenvalues --- 0.17662 0.18388 0.33013 0.35571 0.38603 Eigenvalues --- 0.38953 0.39088 0.39934 0.40236 0.40295 Eigenvalues --- 0.40322 0.40389 0.40505 0.45568 0.47902 Eigenvalues --- 0.53700 0.55956 Eigenvectors required to have negative eigenvalues: A26 A9 A14 A22 D29 1 -0.26779 0.25994 -0.25324 0.24961 0.22619 D27 D12 D6 D3 D9 1 0.19719 0.19435 0.19170 0.18714 0.18612 RFO step: Lambda0=2.433880490D-05 Lambda=-1.14818546D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.806 Iteration 1 RMS(Cart)= 0.11858916 RMS(Int)= 0.00815582 Iteration 2 RMS(Cart)= 0.00920591 RMS(Int)= 0.00293491 Iteration 3 RMS(Cart)= 0.00009920 RMS(Int)= 0.00293440 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00293440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03525 -0.00024 0.00000 0.00117 0.00117 2.03643 R2 2.62669 0.00560 0.00000 -0.00476 -0.00253 2.62416 R3 2.62727 0.00477 0.00000 0.00513 0.00733 2.63460 R4 2.03630 0.00002 0.00000 0.00310 0.00310 2.03940 R5 2.03057 0.00082 0.00000 0.00795 0.00795 2.03852 R6 4.63709 0.00284 0.00000 0.03359 0.03381 4.67090 R7 2.03036 0.00077 0.00000 0.00700 0.00700 2.03736 R8 2.03593 0.00021 0.00000 0.00313 0.00313 2.03905 R9 4.63352 0.00259 0.00000 0.00195 0.00230 4.63582 R10 2.03474 -0.00011 0.00000 0.00128 0.00128 2.03601 R11 2.64024 -0.00373 0.00000 0.00890 0.00668 2.64693 R12 2.64035 -0.00373 0.00000 -0.00256 -0.00482 2.63553 R13 2.03732 0.00003 0.00000 0.00418 0.00418 2.04149 R14 2.04037 0.00548 0.00000 -0.00057 -0.00117 2.03920 R15 2.04250 0.00376 0.00000 -0.00066 -0.00127 2.04124 R16 2.03744 -0.00003 0.00000 0.00530 0.00530 2.04273 A1 2.04235 0.00152 0.00000 -0.02657 -0.02943 2.01292 A2 2.04325 0.00171 0.00000 -0.02827 -0.03122 2.01204 A3 2.10843 -0.00366 0.00000 0.00795 0.00743 2.11586 A4 2.05636 -0.00172 0.00000 -0.03524 -0.03370 2.02266 A5 2.07612 0.00206 0.00000 0.04473 0.04693 2.12305 A6 1.63026 -0.00073 0.00000 0.10892 0.10584 1.73610 A7 1.96232 0.00057 0.00000 0.00174 -0.00117 1.96116 A8 1.48612 0.00180 0.00000 -0.05057 -0.04831 1.43781 A9 2.15954 -0.00298 0.00000 -0.10119 -0.10327 2.05627 A10 2.07476 0.00192 0.00000 0.03207 0.03333 2.10809 A11 2.05924 -0.00155 0.00000 -0.03890 -0.03829 2.02095 A12 1.62273 -0.00124 0.00000 0.07770 0.07473 1.69746 A13 1.96494 0.00035 0.00000 -0.00491 -0.00594 1.95900 A14 2.17216 -0.00400 0.00000 -0.06341 -0.06422 2.10793 A15 1.47473 0.00389 0.00000 -0.01709 -0.01462 1.46010 A16 2.04092 0.00283 0.00000 -0.03801 -0.03537 2.00555 A17 2.04305 0.00311 0.00000 -0.03285 -0.03033 2.01272 A18 2.12420 -0.00759 0.00000 0.05034 0.04239 2.16659 A19 2.04254 -0.00027 0.00000 -0.05871 -0.05907 1.98347 A20 2.08677 -0.00057 0.00000 0.03939 0.04160 2.12838 A21 1.95272 -0.00078 0.00000 -0.06150 -0.06640 1.88632 A22 0.86275 0.04793 0.00000 0.09345 0.09066 0.95341 A23 2.07530 0.00132 0.00000 0.05506 0.05891 2.13421 A24 2.04046 -0.00056 0.00000 -0.05878 -0.05846 1.98200 A25 1.95125 -0.00169 0.00000 -0.06767 -0.07168 1.87956 A26 0.86553 0.04704 0.00000 0.09699 0.09249 0.95801 D1 0.39836 -0.00058 0.00000 0.06645 0.06512 0.46348 D2 2.87193 0.00102 0.00000 0.08423 0.08286 2.95479 D3 -1.10800 -0.00219 0.00000 0.06736 0.06920 -1.03880 D4 3.08609 -0.00109 0.00000 -0.05353 -0.05528 3.03082 D5 -0.72352 0.00051 0.00000 -0.03576 -0.03754 -0.76106 D6 1.57972 -0.00271 0.00000 -0.05262 -0.05120 1.52853 D7 -2.87874 -0.00095 0.00000 -0.07888 -0.07834 -2.95708 D8 -0.39772 0.00031 0.00000 -0.09946 -0.09827 -0.49599 D9 1.09184 0.00404 0.00000 -0.07807 -0.07922 1.01262 D10 0.71694 -0.00039 0.00000 0.04074 0.04156 0.75851 D11 -3.08522 0.00087 0.00000 0.02016 0.02163 -3.06360 D12 -1.59566 0.00461 0.00000 0.04155 0.04068 -1.55498 D13 -1.96872 -0.00362 0.00000 0.12432 0.12706 -1.84166 D14 2.26098 -0.00197 0.00000 0.16788 0.17155 2.43253 D15 0.27449 -0.00331 0.00000 0.22121 0.21524 0.48973 D16 1.99283 0.00201 0.00000 -0.08473 -0.08692 1.90591 D17 -0.24938 0.00298 0.00000 -0.16081 -0.15830 -0.40768 D18 -2.23361 0.00058 0.00000 -0.13028 -0.13152 -2.36513 D19 -0.35672 -0.00161 0.00000 -0.03945 -0.03800 -0.39472 D20 -2.80700 0.00111 0.00000 0.10600 0.10427 -2.70273 D21 -3.07980 0.00189 0.00000 0.02381 0.02878 -3.05102 D22 0.75310 0.00461 0.00000 0.16926 0.17104 0.92415 D23 2.79509 -0.00126 0.00000 -0.13176 -0.12984 2.66525 D24 0.36720 0.00074 0.00000 -0.00257 -0.00372 0.36348 D25 -0.76549 -0.00484 0.00000 -0.19623 -0.19791 -0.96341 D26 3.08980 -0.00283 0.00000 -0.06704 -0.07179 3.01801 D27 -1.93655 -0.00006 0.00000 -0.06943 -0.06034 -1.99689 D28 1.86364 0.00234 0.00000 0.07065 0.07542 1.93906 D29 1.94676 -0.00023 0.00000 0.06843 0.05941 2.00617 D30 -1.87472 -0.00179 0.00000 -0.05442 -0.05924 -1.93396 Item Value Threshold Converged? Maximum Force 0.047934 0.000450 NO RMS Force 0.008315 0.000300 NO Maximum Displacement 0.319725 0.001800 NO RMS Displacement 0.115030 0.001200 NO Predicted change in Energy=-7.561438D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.496847 -0.833369 0.081739 2 1 0 0.262246 -1.479480 0.491135 3 6 0 -0.074694 0.005290 -0.941379 4 1 0 0.768418 -0.342621 -1.518267 5 1 0 -0.775867 0.567955 -1.537565 6 6 0 -1.488586 -0.437521 0.978103 7 1 0 -2.377220 0.064876 0.631290 8 1 0 -1.696244 -1.125965 1.782596 9 6 0 -0.231340 2.003457 0.965280 10 1 0 -0.931495 2.766203 0.667258 11 6 0 -0.689672 1.142049 1.970192 12 1 0 -1.483068 1.561362 2.571670 13 1 0 -0.011755 0.619457 2.627290 14 6 0 0.710971 1.648832 0.000204 15 1 0 1.684280 1.259069 0.260087 16 1 0 0.851487 2.400957 -0.763377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077630 0.000000 3 C 1.388644 2.090495 0.000000 4 H 2.098034 2.363547 1.079203 0.000000 5 H 2.159562 3.063543 1.078737 1.792857 0.000000 6 C 1.394170 2.094810 2.424785 3.366740 2.801345 7 H 2.155146 3.061284 2.788990 3.831669 2.742508 8 H 2.101685 2.372452 3.365888 4.193314 3.839261 9 C 2.983073 3.549548 2.766326 3.559719 2.936224 10 H 3.672693 4.413826 3.308242 4.163053 3.117332 11 C 2.739656 3.156925 3.185541 4.061973 3.555471 12 H 3.592649 4.076943 4.092236 5.042016 4.286351 13 H 2.970833 3.007287 3.621680 4.326651 4.234683 14 C 2.761665 3.198234 2.050629 2.504983 2.396605 15 H 3.027774 3.094384 2.471735 2.562568 3.124342 16 H 3.604593 4.120533 2.574629 2.846749 2.570514 6 7 8 9 10 6 C 0.000000 7 H 1.078124 0.000000 8 H 1.079021 1.790904 0.000000 9 C 2.745762 2.911091 3.550667 0.000000 10 H 3.266622 3.064079 4.120412 1.077412 0.000000 11 C 2.029174 2.408481 2.488427 1.400693 2.096185 12 H 2.556369 2.608458 2.808880 2.083930 2.320056 13 H 2.453172 3.144360 2.568562 2.173925 3.048961 14 C 3.185468 3.527621 4.083026 1.394661 2.095513 15 H 3.668929 4.249667 4.408442 2.172788 3.046230 16 H 4.070092 4.222193 5.041040 2.078166 2.314983 11 12 13 14 15 11 C 0.000000 12 H 1.080313 0.000000 13 H 1.079097 1.747867 0.000000 14 C 2.469713 3.381405 2.912649 0.000000 15 H 2.928106 3.932797 2.981491 1.080177 0.000000 16 H 3.381186 4.156634 3.926264 1.080968 1.744973 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 -1.477340 0.010401 -0.250441 2 1 0 -1.745222 -0.001302 -1.294179 3 6 0 -1.001166 1.224267 0.227178 4 1 0 -1.342250 2.103555 -0.297412 5 1 0 -0.864467 1.402919 1.282200 6 6 0 -1.008466 -1.200317 0.257524 7 1 0 -0.876021 -1.339326 1.318414 8 1 0 -1.381859 -2.088987 -0.227378 9 6 0 1.469848 -0.019257 0.209914 10 1 0 1.896921 -0.041222 1.198823 11 6 0 0.958501 -1.243501 -0.239190 12 1 0 1.384060 -2.100772 0.261869 13 1 0 0.875254 -1.476720 -1.289490 14 6 0 1.002244 1.225657 -0.210343 15 1 0 0.958375 1.503392 -1.253282 16 1 0 1.433489 2.054966 0.332582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5239915 3.8540881 2.3527686 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 228.7442370666 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= 1.20D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\optimised guess chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.740795 0.004280 -0.005531 0.671694 Ang= 84.40 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=4724512. 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) = -231.605842249 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 2.0023 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 0.014619392 0.024958263 0.015360256 2 1 -0.003621319 -0.007313924 -0.004294223 3 6 0.001284051 0.001208537 -0.012873000 4 1 0.000928507 0.005031843 0.000446729 5 1 -0.001411552 -0.002398161 0.005308483 6 6 -0.009857029 -0.000032576 0.006581538 7 1 0.004168455 0.000369921 -0.002572099 8 1 -0.000168936 0.004426815 0.002610096 9 6 -0.012204535 -0.019986474 -0.013229968 10 1 0.000240438 0.000859226 0.000111806 11 6 0.005647825 0.007161810 0.014150594 12 1 -0.006741884 -0.006105614 -0.003700238 13 1 0.004016903 -0.006027734 -0.011562413 14 6 0.016385428 0.015777488 0.005700908 15 1 -0.008873643 -0.012281401 0.004787634 16 1 -0.004412101 -0.005648018 -0.006826103 ------------------------------------------------------------------- Cartesian Forces: Max 0.024958263 RMS 0.008862880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033266113 RMS 0.007053898 Search for a saddle point. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08378 0.00393 0.00977 0.01642 0.01924 Eigenvalues --- 0.02200 0.02447 0.02776 0.03002 0.03340 Eigenvalues --- 0.03793 0.04097 0.04967 0.05230 0.07308 Eigenvalues --- 0.08418 0.08780 0.08988 0.09549 0.10450 Eigenvalues --- 0.10579 0.11045 0.13271 0.13676 0.15076 Eigenvalues --- 0.17626 0.17895 0.32987 0.35691 0.38877 Eigenvalues --- 0.39075 0.39398 0.39932 0.40217 0.40303 Eigenvalues --- 0.40320 0.40383 0.40497 0.46163 0.47998 Eigenvalues --- 0.54590 0.61898 Eigenvectors required to have negative eigenvalues: A9 A14 A26 A22 D29 1 -0.26204 0.24869 0.24822 -0.23359 -0.22340 D6 D27 D9 D12 D3 1 -0.20190 -0.19801 -0.19735 -0.19640 -0.18512 RFO step: Lambda0=5.856096301D-05 Lambda=-1.66035881D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06554687 RMS(Int)= 0.00385304 Iteration 2 RMS(Cart)= 0.00390485 RMS(Int)= 0.00122168 Iteration 3 RMS(Cart)= 0.00001278 RMS(Int)= 0.00122164 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03643 0.00020 0.00000 -0.00142 -0.00142 2.03500 R2 2.62416 0.00000 0.00000 0.00147 0.00168 2.62584 R3 2.63460 0.00149 0.00000 -0.00408 -0.00397 2.63063 R4 2.03940 -0.00114 0.00000 -0.00392 -0.00392 2.03548 R5 2.03852 -0.00327 0.00000 -0.00641 -0.00641 2.03211 R6 4.67090 -0.01033 0.00000 -0.09108 -0.09125 4.57965 R7 2.03736 -0.00244 0.00000 -0.00540 -0.00540 2.03196 R8 2.03905 -0.00085 0.00000 -0.00363 -0.00363 2.03543 R9 4.63582 -0.01279 0.00000 -0.07797 -0.07777 4.55805 R10 2.03601 0.00042 0.00000 -0.00145 -0.00145 2.03456 R11 2.64693 -0.00112 0.00000 -0.01300 -0.01321 2.63372 R12 2.63553 -0.00148 0.00000 -0.00618 -0.00630 2.62923 R13 2.04149 0.00052 0.00000 -0.00442 -0.00442 2.03708 R14 2.03920 -0.00158 0.00000 -0.00413 -0.00435 2.03485 R15 2.04124 -0.00285 0.00000 -0.00599 -0.00582 2.03542 R16 2.04273 0.00032 0.00000 -0.00486 -0.00486 2.03787 A1 2.01292 -0.00075 0.00000 0.03022 0.02790 2.04083 A2 2.01204 -0.00134 0.00000 0.03027 0.02775 2.03979 A3 2.11586 0.00580 0.00000 0.00080 -0.00119 2.11467 A4 2.02266 0.00436 0.00000 0.03226 0.03246 2.05513 A5 2.12305 -0.00253 0.00000 -0.02945 -0.02889 2.09416 A6 1.73610 -0.00595 0.00000 -0.08578 -0.08724 1.64886 A7 1.96116 0.00058 0.00000 0.01656 0.01565 1.97681 A8 1.43781 -0.00076 0.00000 0.02049 0.02230 1.46011 A9 2.05627 0.00461 0.00000 0.05693 0.05479 2.11106 A10 2.10809 -0.00171 0.00000 -0.01874 -0.01903 2.08905 A11 2.02095 0.00390 0.00000 0.03409 0.03403 2.05498 A12 1.69746 -0.00450 0.00000 -0.06693 -0.06859 1.62887 A13 1.95900 0.00041 0.00000 0.01665 0.01605 1.97505 A14 2.10793 0.00371 0.00000 0.02464 0.02344 2.13138 A15 1.46010 -0.00191 0.00000 0.01269 0.01417 1.47427 A16 2.00555 -0.00041 0.00000 0.03470 0.03428 2.03982 A17 2.01272 -0.00131 0.00000 0.02893 0.02851 2.04123 A18 2.16659 0.00492 0.00000 -0.03572 -0.03671 2.12988 A19 1.98347 0.00332 0.00000 0.06116 0.05892 2.04238 A20 2.12838 -0.00361 0.00000 -0.02928 -0.03071 2.09766 A21 1.88632 0.00614 0.00000 0.06787 0.06477 1.95110 A22 0.95341 -0.03327 0.00000 0.01216 0.01217 0.96558 A23 2.13421 -0.00067 0.00000 -0.02627 -0.02717 2.10703 A24 1.98200 0.00297 0.00000 0.06077 0.05804 2.04003 A25 1.87956 0.00582 0.00000 0.06974 0.06603 1.94559 A26 0.95801 -0.03022 0.00000 0.01305 0.01229 0.97031 D1 0.46348 -0.00574 0.00000 -0.08672 -0.08770 0.37578 D2 2.95479 -0.00145 0.00000 -0.04775 -0.04883 2.90596 D3 -1.03880 -0.00265 0.00000 -0.07323 -0.07207 -1.11088 D4 3.03082 0.00047 0.00000 0.03576 0.03471 3.06553 D5 -0.76106 0.00476 0.00000 0.07473 0.07359 -0.68748 D6 1.52853 0.00356 0.00000 0.04925 0.05034 1.57887 D7 -2.95708 0.00125 0.00000 0.04655 0.04702 -2.91006 D8 -0.49599 0.00547 0.00000 0.10268 0.10347 -0.39252 D9 1.01262 0.00157 0.00000 0.08827 0.08707 1.09969 D10 0.75851 -0.00514 0.00000 -0.07586 -0.07538 0.68313 D11 -3.06360 -0.00092 0.00000 -0.01974 -0.01893 -3.08253 D12 -1.55498 -0.00482 0.00000 -0.03414 -0.03533 -1.59031 D13 -1.84166 0.00083 0.00000 -0.09915 -0.09831 -1.93997 D14 2.43253 -0.00393 0.00000 -0.14039 -0.13948 2.29305 D15 0.48973 -0.00448 0.00000 -0.17322 -0.17541 0.31432 D16 1.90591 -0.00004 0.00000 0.06997 0.06948 1.97539 D17 -0.40768 0.00380 0.00000 0.13982 0.14051 -0.26717 D18 -2.36513 0.00401 0.00000 0.10973 0.10931 -2.25582 D19 -0.39472 0.00592 0.00000 0.06031 0.06102 -0.33369 D20 -2.70273 -0.00415 0.00000 -0.09375 -0.09436 -2.79710 D21 -3.05102 -0.00096 0.00000 -0.01387 -0.01262 -3.06364 D22 0.92415 -0.01103 0.00000 -0.16793 -0.16801 0.75614 D23 2.66525 0.00624 0.00000 0.11280 0.11355 2.77880 D24 0.36348 -0.00626 0.00000 -0.04741 -0.04821 0.31527 D25 -0.96341 0.01338 0.00000 0.18858 0.18867 -0.77474 D26 3.01801 0.00088 0.00000 0.02838 0.02690 3.04491 D27 -1.99689 -0.00304 0.00000 0.06174 0.06353 -1.93336 D28 1.93906 -0.01179 0.00000 -0.08538 -0.08494 1.85412 D29 2.00617 0.00089 0.00000 -0.06820 -0.07033 1.93584 D30 -1.93396 0.01182 0.00000 0.08365 0.08319 -1.85077 Item Value Threshold Converged? Maximum Force 0.033266 0.000450 NO RMS Force 0.007054 0.000300 NO Maximum Displacement 0.195624 0.001800 NO RMS Displacement 0.065843 0.001200 NO Predicted change in Energy=-1.093923D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463495 -0.788628 0.112500 2 1 0 0.270581 -1.484113 0.482769 3 6 0 -0.073135 0.042698 -0.930249 4 1 0 0.762826 -0.268720 -1.533898 5 1 0 -0.811889 0.596730 -1.481306 6 6 0 -1.475442 -0.414214 0.992064 7 1 0 -2.342797 0.099823 0.618360 8 1 0 -1.695875 -1.075277 1.813377 9 6 0 -0.278930 1.996090 0.927984 10 1 0 -0.990563 2.736028 0.603595 11 6 0 -0.676967 1.149553 1.961110 12 1 0 -1.505370 1.475008 2.569270 13 1 0 0.059402 0.618329 2.539948 14 6 0 0.716548 1.639455 0.023755 15 1 0 1.630350 1.181626 0.363607 16 1 0 0.895370 2.316161 -0.796628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076878 0.000000 3 C 1.389535 2.108534 0.000000 4 H 2.117732 2.405500 1.077128 0.000000 5 H 2.140283 3.059287 1.075347 1.797636 0.000000 6 C 1.392069 2.110132 2.422916 3.378090 2.753156 7 H 2.139396 3.058918 2.748239 3.796437 2.645599 8 H 2.119885 2.409277 3.377964 4.230839 3.798944 9 C 2.907531 3.551337 2.703909 3.503639 2.836712 10 H 3.597524 4.406209 3.232395 4.083107 2.992547 11 C 2.686908 3.165365 3.154314 4.037274 3.489133 12 H 3.499324 4.032850 4.043444 5.002128 4.202315 13 H 2.854024 2.949041 3.520111 4.228224 4.114620 14 C 2.701104 3.188457 2.020731 2.463647 2.385079 15 H 2.886025 2.994885 2.423445 2.540989 3.116142 16 H 3.508951 4.058239 2.474770 2.691234 2.517928 6 7 8 9 10 6 C 0.000000 7 H 1.075265 0.000000 8 H 1.077103 1.796506 0.000000 9 C 2.691712 2.819795 3.496419 0.000000 10 H 3.210925 2.962825 4.060429 1.076642 0.000000 11 C 2.005487 2.383254 2.451502 1.393703 2.111419 12 H 2.461226 2.529519 2.666761 2.114119 2.391459 13 H 2.412018 3.119600 2.545034 2.147352 3.055575 14 C 3.155946 3.476149 4.048741 1.391329 2.110193 15 H 3.547902 4.125663 4.273081 2.151099 3.056624 16 H 4.034243 4.171339 5.002852 2.110857 2.386139 11 12 13 14 15 11 C 0.000000 12 H 1.077975 0.000000 13 H 1.076797 1.784171 0.000000 14 C 2.436233 3.382840 2.793880 0.000000 15 H 2.806556 3.844966 2.742561 1.077099 0.000000 16 H 3.382061 4.219048 3.835911 1.078395 1.781435 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 -1.431770 0.018536 -0.262649 2 1 0 -1.772920 0.016566 -1.284059 3 6 0 -0.967461 1.226460 0.243457 4 1 0 -1.287717 2.131292 -0.245338 5 1 0 -0.820727 1.344737 1.302160 6 6 0 -0.992965 -1.196286 0.256500 7 1 0 -0.846455 -1.300697 1.316607 8 1 0 -1.345696 -2.099029 -0.213380 9 6 0 1.429988 -0.023869 0.249480 10 1 0 1.832807 -0.037703 1.247830 11 6 0 0.946759 -1.231245 -0.251659 12 1 0 1.283006 -2.132818 0.234279 13 1 0 0.830206 -1.368977 -1.313231 14 6 0 0.994937 1.204474 -0.238065 15 1 0 0.897288 1.372718 -1.297452 16 1 0 1.353280 2.085491 0.270201 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5533952 4.0054830 2.4360774 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 230.9102022971 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= 1.19D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\optimised guess chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000270 -0.001168 0.002108 Ang= -0.28 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=4724622. 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) = -231.617259181 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0019 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 0.007019376 0.008693407 0.005665046 2 1 -0.001757626 -0.002791536 -0.001949643 3 6 -0.000415007 -0.000976481 -0.003434104 4 1 0.000189355 0.001651674 0.000030970 5 1 -0.000862761 -0.000720310 0.001880020 6 6 -0.002712070 0.000520015 0.002024603 7 1 0.001203234 -0.000024229 -0.001472891 8 1 -0.000167063 0.001302736 0.000682072 9 6 -0.004206864 -0.006794050 -0.005961434 10 1 -0.000156659 -0.000088352 -0.000188837 11 6 0.001398430 0.002135149 0.006176453 12 1 -0.000972037 -0.001355230 -0.000768561 13 1 0.000820947 -0.002178263 -0.005055557 14 6 0.006384856 0.007110093 0.001728396 15 1 -0.004805502 -0.004919442 0.001802507 16 1 -0.000960609 -0.001565181 -0.001159040 ------------------------------------------------------------------- Cartesian Forces: Max 0.008693407 RMS 0.003346886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009181545 RMS 0.002075451 Search for a saddle point. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08583 -0.00243 0.00993 0.01653 0.01960 Eigenvalues --- 0.02151 0.02248 0.02771 0.03020 0.03374 Eigenvalues --- 0.03808 0.04389 0.05080 0.05281 0.07327 Eigenvalues --- 0.08624 0.08857 0.09077 0.09696 0.10627 Eigenvalues --- 0.10907 0.11149 0.13794 0.13974 0.15272 Eigenvalues --- 0.18140 0.18445 0.33196 0.35674 0.38897 Eigenvalues --- 0.39089 0.39646 0.39935 0.40239 0.40311 Eigenvalues --- 0.40333 0.40388 0.40507 0.46292 0.47999 Eigenvalues --- 0.54640 0.68422 Eigenvectors required to have negative eigenvalues: A26 A9 A14 A22 D29 1 0.27686 -0.27059 0.24055 -0.23369 -0.22523 D12 D27 D9 D6 D13 1 -0.19672 -0.18980 -0.18925 -0.18626 0.18125 RFO step: Lambda0=5.094351288D-05 Lambda=-5.59032551D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.672 Iteration 1 RMS(Cart)= 0.07972082 RMS(Int)= 0.01082982 Iteration 2 RMS(Cart)= 0.01294804 RMS(Int)= 0.00160710 Iteration 3 RMS(Cart)= 0.00014909 RMS(Int)= 0.00159962 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00159962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03500 -0.00007 0.00000 -0.00306 -0.00306 2.03194 R2 2.62584 -0.00092 0.00000 0.00366 0.00479 2.63063 R3 2.63063 0.00059 0.00000 0.01496 0.01490 2.64553 R4 2.03548 -0.00035 0.00000 -0.00029 -0.00029 2.03518 R5 2.03211 -0.00074 0.00000 0.00084 0.00084 2.03295 R6 4.57965 -0.00305 0.00000 0.03290 0.03247 4.61212 R7 2.03196 -0.00047 0.00000 0.00140 0.00140 2.03335 R8 2.03543 -0.00025 0.00000 -0.00064 -0.00064 2.03478 R9 4.55805 -0.00415 0.00000 0.08749 0.08791 4.64596 R10 2.03456 0.00010 0.00000 -0.00153 -0.00153 2.03303 R11 2.63372 -0.00029 0.00000 0.00539 0.00425 2.63797 R12 2.62923 -0.00177 0.00000 -0.00735 -0.00727 2.62197 R13 2.03708 -0.00010 0.00000 -0.00357 -0.00357 2.03351 R14 2.03485 -0.00105 0.00000 0.00042 -0.00079 2.03406 R15 2.03542 -0.00143 0.00000 0.00339 0.00461 2.04003 R16 2.03787 -0.00026 0.00000 -0.00601 -0.00601 2.03186 A1 2.04083 0.00006 0.00000 0.03016 0.02945 2.07028 A2 2.03979 -0.00016 0.00000 0.02994 0.02825 2.06804 A3 2.11467 0.00112 0.00000 -0.03232 -0.03185 2.08282 A4 2.05513 0.00115 0.00000 0.02736 0.02890 2.08403 A5 2.09416 -0.00065 0.00000 -0.03666 -0.03587 2.05829 A6 1.64886 -0.00243 0.00000 -0.10851 -0.10863 1.54024 A7 1.97681 0.00024 0.00000 -0.01180 -0.01496 1.96184 A8 1.46011 0.00026 0.00000 0.12535 0.12576 1.58587 A9 2.11106 0.00148 0.00000 0.04974 0.04339 2.15444 A10 2.08905 -0.00069 0.00000 -0.03688 -0.03629 2.05276 A11 2.05498 0.00093 0.00000 0.01727 0.01798 2.07296 A12 1.62887 -0.00168 0.00000 -0.04250 -0.04470 1.58417 A13 1.97505 0.00027 0.00000 -0.00622 -0.00784 1.96721 A14 2.13138 0.00162 0.00000 0.05084 0.05147 2.18285 A15 1.47427 -0.00041 0.00000 0.05045 0.05004 1.52431 A16 2.03982 0.00047 0.00000 0.02822 0.02853 2.06835 A17 2.04123 0.00018 0.00000 0.04164 0.04192 2.08315 A18 2.12988 0.00026 0.00000 -0.07011 -0.07080 2.05908 A19 2.04238 0.00082 0.00000 0.02207 0.02289 2.06527 A20 2.09766 -0.00076 0.00000 -0.06043 -0.06102 2.03664 A21 1.95110 0.00136 0.00000 0.01966 0.01941 1.97050 A22 0.96558 -0.00918 0.00000 -0.02854 -0.02897 0.93661 A23 2.10703 -0.00015 0.00000 -0.12487 -0.12155 1.98549 A24 2.04003 0.00084 0.00000 0.04519 0.04451 2.08455 A25 1.94559 0.00153 0.00000 0.05264 0.05092 1.99651 A26 0.97031 -0.00776 0.00000 -0.00111 -0.00081 0.96950 D1 0.37578 -0.00212 0.00000 -0.00884 -0.00975 0.36604 D2 2.90596 -0.00073 0.00000 -0.04921 -0.05173 2.85424 D3 -1.11088 -0.00118 0.00000 -0.09490 -0.09397 -1.20484 D4 3.06553 0.00029 0.00000 0.06679 0.06565 3.13118 D5 -0.68748 0.00168 0.00000 0.02642 0.02367 -0.66381 D6 1.57887 0.00122 0.00000 -0.01927 -0.01857 1.56030 D7 -2.91006 0.00083 0.00000 0.09712 0.09674 -2.81332 D8 -0.39252 0.00180 0.00000 0.05145 0.05169 -0.34084 D9 1.09969 0.00048 0.00000 0.08653 0.08458 1.18427 D10 0.68313 -0.00163 0.00000 0.02147 0.02112 0.70424 D11 -3.08253 -0.00066 0.00000 -0.02420 -0.02393 -3.10646 D12 -1.59031 -0.00198 0.00000 0.01087 0.00896 -1.58136 D13 -1.93997 -0.00039 0.00000 -0.18314 -0.18588 -2.12585 D14 2.29305 -0.00176 0.00000 -0.22367 -0.21954 2.07351 D15 0.31432 -0.00240 0.00000 -0.29257 -0.29725 0.01707 D16 1.97539 0.00056 0.00000 0.10357 0.10213 2.07752 D17 -0.26717 0.00196 0.00000 0.15888 0.16035 -0.10683 D18 -2.25582 0.00162 0.00000 0.12504 0.12304 -2.13278 D19 -0.33369 0.00146 0.00000 -0.08501 -0.08483 -0.41853 D20 -2.79710 -0.00127 0.00000 -0.06448 -0.06465 -2.86175 D21 -3.06364 -0.00103 0.00000 -0.09533 -0.09424 3.12530 D22 0.75614 -0.00376 0.00000 -0.07479 -0.07406 0.68208 D23 2.77880 0.00240 0.00000 0.14803 0.14840 2.92720 D24 0.31527 -0.00166 0.00000 0.16799 0.16773 0.48300 D25 -0.77474 0.00496 0.00000 0.15535 0.15462 -0.62012 D26 3.04491 0.00090 0.00000 0.17531 0.17395 -3.06432 D27 -1.93336 -0.00008 0.00000 0.02325 0.02569 -1.90767 D28 1.85412 -0.00254 0.00000 0.03990 0.04140 1.89553 D29 1.93584 -0.00086 0.00000 -0.05348 -0.05509 1.88076 D30 -1.85077 0.00280 0.00000 -0.07046 -0.07135 -1.92212 Item Value Threshold Converged? Maximum Force 0.009182 0.000450 NO RMS Force 0.002075 0.000300 NO Maximum Displacement 0.359936 0.001800 NO RMS Displacement 0.085596 0.001200 NO Predicted change in Energy=-3.887613D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437043 -0.791479 0.114496 2 1 0 0.277729 -1.520135 0.452636 3 6 0 -0.085814 0.048174 -0.938821 4 1 0 0.708025 -0.243614 -1.605566 5 1 0 -0.873539 0.577090 -1.445840 6 6 0 -1.460683 -0.404935 0.987776 7 1 0 -2.328034 0.067948 0.561320 8 1 0 -1.702764 -1.045783 1.818513 9 6 0 -0.326239 2.018944 0.890596 10 1 0 -1.075096 2.702161 0.530255 11 6 0 -0.652328 1.171681 1.951018 12 1 0 -1.444671 1.467780 2.616210 13 1 0 0.168500 0.698448 2.461788 14 6 0 0.709638 1.639480 0.049122 15 1 0 1.514957 1.127734 0.554077 16 1 0 1.027976 2.307054 -0.731323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075257 0.000000 3 C 1.392069 2.127888 0.000000 4 H 2.137744 2.459849 1.076972 0.000000 5 H 2.120887 3.054175 1.075793 1.788969 0.000000 6 C 1.399954 2.133570 2.409844 3.384485 2.689163 7 H 2.124645 3.053494 2.697845 3.743010 2.530509 8 H 2.137848 2.452139 3.378485 4.263766 3.738628 9 C 2.917720 3.616859 2.699723 3.524159 2.799538 10 H 3.575681 4.434405 3.190692 4.052017 2.908866 11 C 2.696879 3.218078 3.151884 4.062377 3.455592 12 H 3.518258 4.071283 4.062021 5.038488 4.197591 13 H 2.845407 2.995118 3.471552 4.209743 4.046001 14 C 2.688627 3.214426 2.034952 2.506798 2.422814 15 H 2.772529 2.924420 2.440627 2.682497 3.163509 16 H 3.530240 4.075783 2.527078 2.715249 2.668158 6 7 8 9 10 6 C 0.000000 7 H 1.076003 0.000000 8 H 1.076761 1.792176 0.000000 9 C 2.677984 2.814604 3.485457 0.000000 10 H 3.164182 2.917173 4.012564 1.075834 0.000000 11 C 2.016679 2.440795 2.457259 1.395953 2.130650 12 H 2.481757 2.638642 2.649704 2.128947 2.451834 13 H 2.458537 3.200311 2.637760 2.111189 3.048314 14 C 3.125859 3.458253 4.020083 1.387484 2.132149 15 H 3.375145 3.986450 4.083713 2.073042 3.031133 16 H 4.062463 4.236428 5.019973 2.132493 2.484070 11 12 13 14 15 11 C 0.000000 12 H 1.076086 0.000000 13 H 1.076380 1.793889 0.000000 14 C 2.385581 3.355662 2.645625 0.000000 15 H 2.578856 3.623178 2.374151 1.079538 0.000000 16 H 3.362655 4.245508 3.677264 1.075216 1.811133 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 -1.428588 -0.110693 -0.288127 2 1 0 -1.815118 -0.146860 -1.290855 3 6 0 -1.084557 1.126369 0.249625 4 1 0 -1.506538 2.022531 -0.173099 5 1 0 -0.959985 1.195248 1.315959 6 6 0 -0.869462 -1.273851 0.254378 7 1 0 -0.772305 -1.328277 1.324603 8 1 0 -1.116295 -2.223307 -0.189494 9 6 0 1.418580 0.116695 0.307709 10 1 0 1.749773 0.137662 1.331081 11 6 0 1.074863 -1.113129 -0.256271 12 1 0 1.500232 -2.006068 0.167620 13 1 0 1.006563 -1.150516 -1.329831 14 6 0 0.881459 1.264599 -0.257032 15 1 0 0.774015 1.212218 -1.329933 16 1 0 1.185889 2.227425 0.112259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6301379 3.9568522 2.4639228 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 231.2018702891 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: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\optimised guess chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998846 0.001918 0.003025 -0.047888 Ang= 5.51 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=4724622. 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) = -231.616176199 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0019 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 0.000445817 0.008186608 0.002806910 2 1 0.000306151 0.000198489 0.000222341 3 6 -0.003948002 -0.005114344 -0.002481794 4 1 0.002479802 0.001187559 0.003065316 5 1 0.001117027 0.002878894 0.002148943 6 6 0.003049033 -0.003471300 0.000869385 7 1 0.002046979 0.004516455 0.002317921 8 1 0.001099917 -0.000312559 0.000120438 9 6 -0.005763362 -0.007251552 -0.004766094 10 1 0.001324755 0.001928551 0.000989504 11 6 -0.002465210 0.005034974 0.000025890 12 1 -0.002691118 -0.002492613 -0.001023788 13 1 -0.002852677 -0.005342604 -0.001859304 14 6 0.006863208 0.005583441 0.011262794 15 1 0.001070391 -0.001566939 -0.009055928 16 1 -0.002082710 -0.003963059 -0.004642534 ------------------------------------------------------------------- Cartesian Forces: Max 0.011262794 RMS 0.003929206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009287532 RMS 0.002916436 Search for a saddle point. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08590 0.00716 0.01590 0.01663 0.01939 Eigenvalues --- 0.02209 0.02233 0.02811 0.03131 0.03360 Eigenvalues --- 0.03741 0.04221 0.05140 0.05502 0.07617 Eigenvalues --- 0.08676 0.08885 0.09095 0.09719 0.10420 Eigenvalues --- 0.10600 0.11102 0.13769 0.14250 0.15220 Eigenvalues --- 0.18143 0.19005 0.33307 0.35706 0.38907 Eigenvalues --- 0.39096 0.39718 0.39935 0.40250 0.40314 Eigenvalues --- 0.40342 0.40396 0.40514 0.46336 0.47951 Eigenvalues --- 0.54626 0.69246 Eigenvectors required to have negative eigenvalues: A26 A9 A22 A14 D29 1 0.29927 -0.26907 -0.25333 0.23587 -0.20057 D27 D12 D9 R2 D13 1 -0.19496 -0.18666 -0.18169 -0.17929 0.17717 RFO step: Lambda0=9.747834490D-07 Lambda=-5.74085240D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04351718 RMS(Int)= 0.00184589 Iteration 2 RMS(Cart)= 0.00191993 RMS(Int)= 0.00075634 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00075634 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03194 0.00014 0.00000 0.00078 0.00078 2.03272 R2 2.63063 -0.00263 0.00000 -0.00712 -0.00672 2.62391 R3 2.64553 -0.00293 0.00000 -0.01846 -0.01823 2.62730 R4 2.03518 -0.00039 0.00000 -0.00181 -0.00181 2.03338 R5 2.03295 -0.00042 0.00000 -0.00308 -0.00308 2.02987 R6 4.61212 -0.00415 0.00000 -0.08111 -0.08101 4.53111 R7 2.03335 -0.00058 0.00000 -0.00317 -0.00317 2.03018 R8 2.03478 0.00003 0.00000 -0.00136 -0.00136 2.03342 R9 4.64596 -0.00929 0.00000 -0.12167 -0.12175 4.52421 R10 2.03303 -0.00003 0.00000 -0.00012 -0.00012 2.03291 R11 2.63797 0.00168 0.00000 -0.00952 -0.00991 2.62806 R12 2.62197 0.00351 0.00000 0.00337 0.00315 2.62511 R13 2.03351 0.00066 0.00000 -0.00041 -0.00041 2.03310 R14 2.03406 0.00439 0.00000 -0.00361 -0.00372 2.03034 R15 2.04003 -0.00217 0.00000 -0.01037 -0.01029 2.02974 R16 2.03186 0.00029 0.00000 0.00099 0.00099 2.03286 A1 2.07028 -0.00028 0.00000 -0.00380 -0.00418 2.06610 A2 2.06804 -0.00013 0.00000 -0.00247 -0.00302 2.06502 A3 2.08282 0.00088 0.00000 0.01501 0.01563 2.09845 A4 2.08403 0.00084 0.00000 -0.00229 -0.00281 2.08122 A5 2.05829 -0.00045 0.00000 0.01432 0.01408 2.07237 A6 1.54024 0.00196 0.00000 0.02467 0.02519 1.56543 A7 1.96184 0.00174 0.00000 0.02429 0.02323 1.98507 A8 1.58587 -0.00364 0.00000 -0.07771 -0.07802 1.50785 A9 2.15444 -0.00173 0.00000 -0.01125 -0.01204 2.14240 A10 2.05276 0.00018 0.00000 0.01593 0.01559 2.06836 A11 2.07296 0.00049 0.00000 0.00476 0.00417 2.07713 A12 1.58417 0.00247 0.00000 -0.00076 -0.00124 1.58293 A13 1.96721 0.00104 0.00000 0.01938 0.01840 1.98561 A14 2.18285 -0.00454 0.00000 -0.03847 -0.03800 2.14484 A15 1.52431 -0.00057 0.00000 -0.02499 -0.02510 1.49921 A16 2.06835 -0.00103 0.00000 -0.00407 -0.00433 2.06402 A17 2.08315 -0.00105 0.00000 -0.01593 -0.01642 2.06672 A18 2.05908 0.00263 0.00000 0.03908 0.03831 2.09739 A19 2.06527 0.00213 0.00000 0.01269 0.01124 2.07651 A20 2.03664 -0.00169 0.00000 0.03272 0.03143 2.06807 A21 1.97050 0.00174 0.00000 0.01500 0.01303 1.98353 A22 0.93661 -0.00902 0.00000 0.05074 0.05106 0.98767 A23 1.98549 0.00644 0.00000 0.08294 0.08136 2.06685 A24 2.08455 0.00133 0.00000 -0.00083 -0.00361 2.08094 A25 1.99651 -0.00223 0.00000 -0.00594 -0.00902 1.98749 A26 0.96950 -0.00843 0.00000 0.02455 0.02410 0.99359 D1 0.36604 -0.00221 0.00000 -0.04547 -0.04559 0.32045 D2 2.85424 0.00185 0.00000 0.02203 0.02179 2.87603 D3 -1.20484 0.00089 0.00000 0.02979 0.02966 -1.17518 D4 3.13118 -0.00085 0.00000 -0.02063 -0.02074 3.11044 D5 -0.66381 0.00320 0.00000 0.04687 0.04665 -0.61716 D6 1.56030 0.00225 0.00000 0.05463 0.05452 1.61481 D7 -2.81332 -0.00230 0.00000 -0.04711 -0.04745 -2.86077 D8 -0.34084 0.00073 0.00000 0.02196 0.02218 -0.31866 D9 1.18427 0.00143 0.00000 -0.00703 -0.00727 1.17700 D10 0.70424 -0.00363 0.00000 -0.07163 -0.07204 0.63221 D11 -3.10646 -0.00060 0.00000 -0.00256 -0.00241 -3.10887 D12 -1.58136 0.00011 0.00000 -0.03155 -0.03185 -1.61321 D13 -2.12585 0.00210 0.00000 0.07334 0.07281 -2.05304 D14 2.07351 0.00116 0.00000 0.07356 0.07392 2.14742 D15 0.01707 0.00236 0.00000 0.10590 0.10506 0.12212 D16 2.07752 -0.00196 0.00000 -0.04500 -0.04487 2.03264 D17 -0.10683 -0.00202 0.00000 -0.04579 -0.04550 -0.15232 D18 -2.13278 -0.00157 0.00000 -0.03994 -0.04017 -2.17294 D19 -0.41853 0.00239 0.00000 0.07968 0.08025 -0.33828 D20 -2.86175 -0.00137 0.00000 -0.01274 -0.01267 -2.87442 D21 3.12530 0.00120 0.00000 0.03308 0.03372 -3.12416 D22 0.68208 -0.00256 0.00000 -0.05934 -0.05920 0.62288 D23 2.92720 0.00148 0.00000 -0.03400 -0.03311 2.89409 D24 0.48300 -0.00540 0.00000 -0.13876 -0.13913 0.34387 D25 -0.62012 0.00269 0.00000 0.01594 0.01638 -0.60375 D26 -3.06432 -0.00418 0.00000 -0.08882 -0.08965 3.12921 D27 -1.90767 0.00138 0.00000 0.03113 0.03231 -1.87536 D28 1.89553 -0.00243 0.00000 -0.05498 -0.05465 1.84088 D29 1.88076 -0.00480 0.00000 -0.01750 -0.01846 1.86230 D30 -1.92212 0.00296 0.00000 0.08153 0.08182 -1.84031 Item Value Threshold Converged? Maximum Force 0.009288 0.000450 NO RMS Force 0.002916 0.000300 NO Maximum Displacement 0.176381 0.001800 NO RMS Displacement 0.043287 0.001200 NO Predicted change in Energy=-3.281243D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431359 -0.772134 0.131606 2 1 0 0.286852 -1.499017 0.467583 3 6 0 -0.084594 0.058414 -0.925706 4 1 0 0.732969 -0.220712 -1.567182 5 1 0 -0.860011 0.606936 -1.427383 6 6 0 -1.460046 -0.413377 0.995347 7 1 0 -2.314502 0.097121 0.591035 8 1 0 -1.692240 -1.056744 1.826028 9 6 0 -0.318268 1.997978 0.892684 10 1 0 -1.040657 2.713722 0.541762 11 6 0 -0.671840 1.171841 1.954078 12 1 0 -1.491219 1.460532 2.588723 13 1 0 0.105559 0.638764 2.469675 14 6 0 0.722252 1.639108 0.045178 15 1 0 1.562241 1.114322 0.460740 16 1 0 0.975479 2.283796 -0.777910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075671 0.000000 3 C 1.388512 2.122457 0.000000 4 H 2.132043 2.444045 1.076017 0.000000 5 H 2.125093 3.056343 1.074163 1.800591 0.000000 6 C 1.390307 2.123395 2.409336 3.378312 2.696424 7 H 2.124360 3.054495 2.697126 3.747798 2.539579 8 H 2.131171 2.440857 3.376409 4.253758 3.747681 9 C 2.874987 3.574333 2.668905 3.475431 2.758839 10 H 3.562395 4.417574 3.180908 4.025455 2.889413 11 C 2.675495 3.203473 3.142885 4.038806 3.433482 12 H 3.485043 4.052123 4.036798 5.004511 4.154053 13 H 2.783070 2.934509 3.449866 4.174751 4.015021 14 C 2.674393 3.196221 2.022921 2.461452 2.395281 15 H 2.764324 2.907956 2.397758 2.565634 3.112838 16 H 3.484984 4.041675 2.469397 2.637104 2.569571 6 7 8 9 10 6 C 0.000000 7 H 1.074323 0.000000 8 H 1.076041 1.801061 0.000000 9 C 2.669987 2.772940 3.477104 0.000000 10 H 3.187534 2.910620 4.036125 1.075770 0.000000 11 C 2.013294 2.389822 2.454425 1.390709 2.123219 12 H 2.459950 2.554886 2.637952 2.131012 2.442036 13 H 2.394110 3.111167 2.553646 2.124616 3.055505 14 C 3.142920 3.449283 4.033462 1.389149 2.123497 15 H 3.428395 4.010089 4.143571 2.122202 3.056096 16 H 4.043632 4.180852 5.005638 2.132218 2.447687 11 12 13 14 15 11 C 0.000000 12 H 1.075872 0.000000 13 H 1.074411 1.799771 0.000000 14 C 2.409508 3.376532 2.694287 0.000000 15 H 2.687840 3.737886 2.526637 1.074093 0.000000 16 H 3.378440 4.254007 3.742952 1.075741 1.801725 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 -1.411704 0.000216 -0.280347 2 1 0 -1.805795 0.003669 -1.281222 3 6 0 -0.977653 1.202397 0.262168 4 1 0 -1.305103 2.127214 -0.179761 5 1 0 -0.817925 1.262655 1.322679 6 6 0 -0.971997 -1.206907 0.251127 7 1 0 -0.826652 -1.276891 1.313270 8 1 0 -1.296708 -2.126468 -0.203664 9 6 0 1.407165 0.004407 0.284904 10 1 0 1.784806 0.008236 1.292204 11 6 0 0.977272 -1.204065 -0.252554 12 1 0 1.310536 -2.122624 0.197651 13 1 0 0.837091 -1.271209 -1.315663 14 6 0 0.975678 1.205416 -0.263852 15 1 0 0.818626 1.255342 -1.325227 16 1 0 1.308558 2.131299 0.171061 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5966403 4.0406878 2.4790641 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 231.8989187590 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: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\optimised guess chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999205 -0.001607 -0.003383 0.039698 Ang= -4.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. 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) = -231.619245507 A.U. after 12 cycles NFock= 12 Conv=0.88D-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 0.000424619 -0.000115599 -0.000896110 2 1 0.000145528 0.000086148 -0.000009644 3 6 -0.000107176 -0.001461161 -0.000629596 4 1 0.000254439 -0.000018869 0.000380275 5 1 0.000153506 0.000242592 -0.000046844 6 6 -0.000352808 0.000574490 0.000846989 7 1 -0.000208976 0.000137989 0.000385047 8 1 0.000067149 0.000016884 0.000043071 9 6 0.001436548 0.000200073 -0.000172235 10 1 0.000420957 0.000490124 0.000180158 11 6 -0.000029044 -0.000291385 -0.000422937 12 1 -0.000697454 -0.000474029 -0.000418091 13 1 -0.000150086 -0.000303095 0.000031989 14 6 -0.000988897 0.001624404 0.002085445 15 1 0.000355878 -0.000073030 -0.000515152 16 1 -0.000724182 -0.000635538 -0.000842366 ------------------------------------------------------------------- Cartesian Forces: Max 0.002085445 RMS 0.000630844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001868524 RMS 0.000445665 Search for a saddle point. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09157 0.00870 0.01609 0.01667 0.01974 Eigenvalues --- 0.02267 0.02457 0.02952 0.03284 0.03404 Eigenvalues --- 0.03842 0.04666 0.05233 0.05934 0.07608 Eigenvalues --- 0.08831 0.08883 0.09106 0.09761 0.10485 Eigenvalues --- 0.11102 0.11179 0.13868 0.14408 0.15423 Eigenvalues --- 0.18118 0.19055 0.33541 0.35734 0.38907 Eigenvalues --- 0.39098 0.39720 0.39936 0.40254 0.40315 Eigenvalues --- 0.40340 0.40394 0.40519 0.46355 0.48002 Eigenvalues --- 0.54721 0.70241 Eigenvectors required to have negative eigenvalues: A26 A9 A22 D29 A14 1 -0.28405 0.26400 0.24679 0.23128 -0.22901 D25 D12 D27 D9 D23 1 -0.19792 0.19695 0.19645 0.18729 -0.18473 RFO step: Lambda0=3.823085997D-05 Lambda=-2.01524688D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01437146 RMS(Int)= 0.00013411 Iteration 2 RMS(Cart)= 0.00018565 RMS(Int)= 0.00003578 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03272 0.00004 0.00000 0.00043 0.00043 2.03315 R2 2.62391 -0.00042 0.00000 0.00342 0.00343 2.62734 R3 2.62730 0.00111 0.00000 -0.00160 -0.00160 2.62570 R4 2.03338 -0.00003 0.00000 -0.00011 -0.00011 2.03327 R5 2.02987 0.00003 0.00000 0.00049 0.00049 2.03037 R6 4.53111 0.00044 0.00000 -0.01064 -0.01065 4.52045 R7 2.03018 0.00009 0.00000 0.00008 0.00008 2.03026 R8 2.03342 0.00001 0.00000 0.00015 0.00015 2.03357 R9 4.52421 -0.00052 0.00000 -0.00468 -0.00467 4.51954 R10 2.03291 -0.00002 0.00000 0.00019 0.00019 2.03310 R11 2.62806 0.00050 0.00000 -0.00372 -0.00373 2.62433 R12 2.62511 -0.00109 0.00000 0.00042 0.00042 2.62553 R13 2.03310 0.00016 0.00000 0.00036 0.00036 2.03346 R14 2.03034 0.00036 0.00000 0.00007 0.00006 2.03040 R15 2.02974 0.00043 0.00000 -0.00184 -0.00183 2.02791 R16 2.03286 0.00009 0.00000 0.00038 0.00038 2.03324 A1 2.06610 -0.00011 0.00000 -0.00412 -0.00410 2.06200 A2 2.06502 -0.00011 0.00000 -0.00339 -0.00337 2.06165 A3 2.09845 0.00018 0.00000 0.00609 0.00604 2.10448 A4 2.08122 0.00006 0.00000 -0.00531 -0.00527 2.07595 A5 2.07237 -0.00001 0.00000 0.00086 0.00079 2.07316 A6 1.56543 0.00007 0.00000 0.01405 0.01399 1.57942 A7 1.98507 0.00012 0.00000 0.00130 0.00130 1.98637 A8 1.50785 0.00003 0.00000 -0.01503 -0.01499 1.49286 A9 2.14240 -0.00039 0.00000 0.00362 0.00355 2.14596 A10 2.06836 0.00048 0.00000 0.01074 0.01065 2.07901 A11 2.07713 -0.00019 0.00000 -0.00007 -0.00010 2.07703 A12 1.58293 -0.00020 0.00000 -0.00575 -0.00573 1.57720 A13 1.98561 -0.00015 0.00000 0.00050 0.00041 1.98602 A14 2.14484 0.00002 0.00000 -0.01037 -0.01033 2.13451 A15 1.49921 -0.00017 0.00000 -0.00430 -0.00431 1.49490 A16 2.06402 0.00010 0.00000 0.00089 0.00092 2.06495 A17 2.06672 -0.00028 0.00000 -0.00412 -0.00408 2.06265 A18 2.09739 0.00006 0.00000 0.00323 0.00316 2.10055 A19 2.07651 0.00000 0.00000 0.00143 0.00139 2.07790 A20 2.06807 -0.00031 0.00000 0.00389 0.00376 2.07184 A21 1.98353 0.00028 0.00000 0.00600 0.00595 1.98948 A22 0.98767 0.00084 0.00000 0.01153 0.01151 0.99918 A23 2.06685 -0.00001 0.00000 0.00478 0.00476 2.07161 A24 2.08094 0.00011 0.00000 -0.00534 -0.00531 2.07562 A25 1.98749 0.00025 0.00000 0.00001 0.00002 1.98751 A26 0.99359 0.00187 0.00000 -0.00353 -0.00352 0.99007 D1 0.32045 -0.00025 0.00000 -0.00381 -0.00383 0.31662 D2 2.87603 0.00011 0.00000 -0.00916 -0.00918 2.86685 D3 -1.17518 -0.00032 0.00000 0.00529 0.00531 -1.16988 D4 3.11044 -0.00041 0.00000 -0.00903 -0.00905 3.10140 D5 -0.61716 -0.00004 0.00000 -0.01438 -0.01440 -0.63156 D6 1.61481 -0.00048 0.00000 0.00007 0.00009 1.61490 D7 -2.86077 -0.00025 0.00000 -0.01761 -0.01765 -2.87842 D8 -0.31866 -0.00005 0.00000 0.00241 0.00242 -0.31623 D9 1.17700 -0.00035 0.00000 -0.00569 -0.00569 1.17132 D10 0.63221 -0.00010 0.00000 -0.01225 -0.01229 0.61992 D11 -3.10887 0.00011 0.00000 0.00777 0.00779 -3.10108 D12 -1.61321 -0.00020 0.00000 -0.00033 -0.00032 -1.61353 D13 -2.05304 0.00053 0.00000 0.02288 0.02285 -2.03019 D14 2.14742 0.00047 0.00000 0.02864 0.02869 2.17611 D15 0.12212 0.00040 0.00000 0.03648 0.03652 0.15865 D16 2.03264 0.00019 0.00000 -0.00200 -0.00204 2.03060 D17 -0.15232 -0.00027 0.00000 -0.00627 -0.00629 -0.15862 D18 -2.17294 0.00002 0.00000 -0.00152 -0.00156 -2.17450 D19 -0.33828 0.00029 0.00000 0.02357 0.02357 -0.31471 D20 -2.87442 0.00024 0.00000 0.00168 0.00166 -2.87276 D21 -3.12416 0.00072 0.00000 0.02439 0.02440 -3.09976 D22 0.62288 0.00068 0.00000 0.00250 0.00248 0.62537 D23 2.89409 0.00002 0.00000 -0.03287 -0.03288 2.86122 D24 0.34387 -0.00068 0.00000 -0.03193 -0.03194 0.31193 D25 -0.60375 -0.00034 0.00000 -0.03268 -0.03270 -0.63645 D26 3.12921 -0.00104 0.00000 -0.03174 -0.03176 3.09745 D27 -1.87536 -0.00067 0.00000 0.00310 0.00317 -1.87219 D28 1.84088 -0.00063 0.00000 -0.01619 -0.01620 1.82468 D29 1.86230 -0.00009 0.00000 0.02079 0.02073 1.88302 D30 -1.84031 0.00053 0.00000 0.01802 0.01798 -1.82233 Item Value Threshold Converged? Maximum Force 0.001869 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.055328 0.001800 NO RMS Displacement 0.014314 0.001200 NO Predicted change in Energy=-8.279771D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434528 -0.771835 0.131697 2 1 0 0.283542 -1.496589 0.473255 3 6 0 -0.076811 0.058262 -0.924708 4 1 0 0.750414 -0.224402 -1.551996 5 1 0 -0.847860 0.599481 -1.441380 6 6 0 -1.466349 -0.416526 0.991759 7 1 0 -2.318628 0.105870 0.598077 8 1 0 -1.697270 -1.059397 1.823280 9 6 0 -0.312691 2.001196 0.901518 10 1 0 -1.027174 2.729625 0.560338 11 6 0 -0.669583 1.172942 1.957555 12 1 0 -1.494706 1.455738 2.587717 13 1 0 0.101513 0.625086 2.467154 14 6 0 0.715985 1.638076 0.041102 15 1 0 1.568561 1.126179 0.444431 16 1 0 0.946200 2.276843 -0.793543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075898 0.000000 3 C 1.390328 2.121725 0.000000 4 H 2.130397 2.436816 1.075960 0.000000 5 H 2.127421 3.056044 1.074423 1.801526 0.000000 6 C 1.389462 2.120731 2.414350 3.379591 2.708314 7 H 2.130190 3.058553 2.710514 3.761769 2.562459 8 H 2.130414 2.436662 3.380309 4.252160 3.759173 9 C 2.880480 3.573989 2.676889 3.478967 2.782154 10 H 3.577036 4.425658 3.200740 4.043272 2.928573 11 C 2.677903 3.199686 3.146638 4.035580 3.451579 12 H 3.481105 4.043433 4.037387 5.000066 4.169557 13 H 2.773641 2.917236 3.443518 4.158878 4.022263 14 C 2.671996 3.193727 2.014232 2.451116 2.392079 15 H 2.777161 2.920790 2.392120 2.545419 3.110110 16 H 3.472307 4.035180 2.446601 2.621032 2.540056 6 7 8 9 10 6 C 0.000000 7 H 1.074367 0.000000 8 H 1.076121 1.801404 0.000000 9 C 2.680382 2.776350 3.483380 0.000000 10 H 3.205818 2.924614 4.049783 1.075872 0.000000 11 C 2.023365 2.388759 2.461201 1.388737 2.122110 12 H 2.460337 2.541586 2.636532 2.130247 2.439599 13 H 2.391639 3.101631 2.547092 2.125196 3.055973 14 C 3.144475 3.444816 4.034393 1.389370 2.121248 15 H 3.448214 4.021800 4.164568 2.124545 3.053247 16 H 4.032608 4.160388 4.996618 2.129324 2.435613 11 12 13 14 15 11 C 0.000000 12 H 1.076060 0.000000 13 H 1.074443 1.803451 0.000000 14 C 2.410175 3.377226 2.699899 0.000000 15 H 2.702040 3.753117 2.548476 1.073126 0.000000 16 H 3.376076 4.250312 3.751525 1.075943 1.801094 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 -1.412364 -0.013818 -0.276732 2 1 0 -1.803011 -0.017529 -1.279198 3 6 0 -0.986913 1.197511 0.256828 4 1 0 -1.319010 2.113161 -0.200322 5 1 0 -0.838572 1.271601 1.318379 6 6 0 -0.966536 -1.216752 0.256925 7 1 0 -0.804796 -1.290634 1.316475 8 1 0 -1.282119 -2.138839 -0.199364 9 6 0 1.414266 0.014436 0.276920 10 1 0 1.809080 0.020670 1.277711 11 6 0 0.990508 -1.195749 -0.256438 12 1 0 1.324208 -2.112431 0.197702 13 1 0 0.833505 -1.265575 -1.317052 14 6 0 0.960618 1.214241 -0.256952 15 1 0 0.812072 1.282811 -1.317533 16 1 0 1.271171 2.137550 0.199895 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918360 4.0350781 2.4720982 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 231.7812093392 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: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\optimised guess chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000100 -0.000638 -0.004400 Ang= -0.51 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) = -231.619311649 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 -0.001173262 0.000049593 0.001074765 2 1 -0.000071276 -0.000060098 -0.000035450 3 6 0.000239381 0.000839757 0.000712835 4 1 -0.000075890 -0.000137618 -0.000124095 5 1 0.000133251 0.000122503 0.000064414 6 6 0.000365576 -0.000692149 -0.001178234 7 1 0.000189689 -0.000366318 -0.000388136 8 1 0.000163562 0.000175451 0.000033765 9 6 -0.001503101 -0.000446271 0.000649180 10 1 -0.000167888 -0.000161554 0.000067475 11 6 0.001071931 0.001259441 0.000402130 12 1 0.000108519 -0.000203696 0.000037449 13 1 -0.000402662 0.000013347 0.000231532 14 6 -0.000082998 -0.000049191 -0.001743761 15 1 0.000770726 -0.000688035 -0.000052217 16 1 0.000434441 0.000344840 0.000248350 ------------------------------------------------------------------- Cartesian Forces: Max 0.001743761 RMS 0.000592802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001486647 RMS 0.000388474 Search for a saddle point. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09180 0.00590 0.01452 0.01734 0.01984 Eigenvalues --- 0.02279 0.02441 0.02994 0.03305 0.03772 Eigenvalues --- 0.03868 0.04878 0.05481 0.05907 0.07988 Eigenvalues --- 0.08478 0.08942 0.09129 0.09830 0.10800 Eigenvalues --- 0.11149 0.11186 0.14073 0.14406 0.15517 Eigenvalues --- 0.18298 0.19004 0.33569 0.36078 0.38920 Eigenvalues --- 0.39097 0.39683 0.39938 0.40261 0.40314 Eigenvalues --- 0.40343 0.40420 0.40528 0.46642 0.48015 Eigenvalues --- 0.54823 0.70563 Eigenvectors required to have negative eigenvalues: A26 A9 A22 D29 D25 1 -0.28285 0.25706 0.24695 0.24115 -0.22017 D23 A14 D27 D12 R2 1 -0.21533 -0.21231 0.20234 0.18388 0.17985 RFO step: Lambda0=1.484965320D-05 Lambda=-9.28596292D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01556456 RMS(Int)= 0.00013015 Iteration 2 RMS(Cart)= 0.00015918 RMS(Int)= 0.00004169 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03315 -0.00002 0.00000 -0.00011 -0.00011 2.03304 R2 2.62734 0.00038 0.00000 -0.00213 -0.00210 2.62523 R3 2.62570 -0.00149 0.00000 -0.00374 -0.00374 2.62196 R4 2.03327 0.00005 0.00000 0.00025 0.00025 2.03352 R5 2.03037 -0.00006 0.00000 -0.00031 -0.00031 2.03005 R6 4.52045 -0.00050 0.00000 -0.01999 -0.02001 4.50044 R7 2.03026 -0.00019 0.00000 -0.00067 -0.00067 2.02959 R8 2.03357 -0.00011 0.00000 -0.00073 -0.00073 2.03284 R9 4.51954 0.00061 0.00000 0.00777 0.00780 4.52734 R10 2.03310 -0.00002 0.00000 -0.00012 -0.00012 2.03298 R11 2.62433 -0.00042 0.00000 0.00015 0.00013 2.62446 R12 2.62553 0.00142 0.00000 0.00124 0.00124 2.62677 R13 2.03346 -0.00011 0.00000 -0.00010 -0.00010 2.03336 R14 2.03040 -0.00039 0.00000 -0.00331 -0.00334 2.02706 R15 2.02791 0.00102 0.00000 0.00472 0.00476 2.03267 R16 2.03324 0.00011 0.00000 0.00038 0.00038 2.03362 A1 2.06200 0.00004 0.00000 0.00023 0.00022 2.06222 A2 2.06165 0.00026 0.00000 0.00421 0.00418 2.06583 A3 2.10448 -0.00028 0.00000 -0.00033 -0.00036 2.10412 A4 2.07595 -0.00003 0.00000 -0.00205 -0.00204 2.07391 A5 2.07316 -0.00009 0.00000 0.00110 0.00113 2.07429 A6 1.57942 0.00060 0.00000 0.01482 0.01477 1.59419 A7 1.98637 0.00002 0.00000 0.00097 0.00093 1.98730 A8 1.49286 -0.00033 0.00000 -0.00801 -0.00796 1.48491 A9 2.14596 -0.00012 0.00000 -0.00856 -0.00861 2.13734 A10 2.07901 -0.00046 0.00000 -0.00419 -0.00417 2.07484 A11 2.07703 0.00015 0.00000 0.00260 0.00261 2.07963 A12 1.57720 0.00027 0.00000 -0.00681 -0.00689 1.57031 A13 1.98602 0.00018 0.00000 0.00229 0.00228 1.98830 A14 2.13451 0.00010 0.00000 0.01203 0.01207 2.14658 A15 1.49490 -0.00006 0.00000 -0.00543 -0.00541 1.48949 A16 2.06495 -0.00024 0.00000 -0.00304 -0.00306 2.06189 A17 2.06265 0.00006 0.00000 -0.00127 -0.00129 2.06136 A18 2.10055 0.00023 0.00000 0.00864 0.00857 2.10912 A19 2.07790 0.00000 0.00000 -0.00095 -0.00099 2.07690 A20 2.07184 0.00084 0.00000 0.01636 0.01626 2.08809 A21 1.98948 -0.00052 0.00000 -0.00476 -0.00485 1.98463 A22 0.99918 0.00030 0.00000 0.00126 0.00127 1.00045 A23 2.07161 -0.00010 0.00000 0.00754 0.00761 2.07922 A24 2.07562 0.00017 0.00000 -0.00011 -0.00014 2.07548 A25 1.98751 -0.00016 0.00000 -0.00199 -0.00206 1.98545 A26 0.99007 -0.00045 0.00000 0.01308 0.01305 1.00312 D1 0.31662 0.00026 0.00000 -0.01072 -0.01073 0.30588 D2 2.86685 0.00006 0.00000 -0.01037 -0.01039 2.85646 D3 -1.16988 0.00030 0.00000 -0.00984 -0.00986 -1.17974 D4 3.10140 0.00038 0.00000 0.00299 0.00294 3.10434 D5 -0.63156 0.00019 0.00000 0.00334 0.00329 -0.62827 D6 1.61490 0.00043 0.00000 0.00386 0.00381 1.61871 D7 -2.87842 0.00035 0.00000 0.00866 0.00864 -2.86978 D8 -0.31623 0.00016 0.00000 0.01071 0.01073 -0.30551 D9 1.17132 0.00024 0.00000 0.00060 0.00057 1.17189 D10 0.61992 0.00027 0.00000 -0.00425 -0.00427 0.61565 D11 -3.10108 0.00008 0.00000 -0.00220 -0.00219 -3.10327 D12 -1.61353 0.00015 0.00000 -0.01231 -0.01234 -1.62587 D13 -2.03019 -0.00006 0.00000 0.02335 0.02335 -2.00684 D14 2.17611 0.00001 0.00000 0.02639 0.02643 2.20255 D15 0.15865 0.00025 0.00000 0.03259 0.03251 0.19115 D16 2.03060 -0.00011 0.00000 0.00443 0.00435 2.03495 D17 -0.15862 0.00021 0.00000 0.00956 0.00956 -0.14906 D18 -2.17450 0.00001 0.00000 0.00780 0.00779 -2.16671 D19 -0.31471 0.00023 0.00000 0.01788 0.01790 -0.29680 D20 -2.87276 -0.00017 0.00000 -0.00012 -0.00016 -2.87292 D21 -3.09976 0.00007 0.00000 0.00468 0.00474 -3.09502 D22 0.62537 -0.00033 0.00000 -0.01333 -0.01332 0.61204 D23 2.86122 0.00005 0.00000 -0.00294 -0.00293 2.85828 D24 0.31193 0.00027 0.00000 -0.01209 -0.01212 0.29981 D25 -0.63645 0.00015 0.00000 0.00989 0.00987 -0.62658 D26 3.09745 0.00037 0.00000 0.00074 0.00068 3.09813 D27 -1.87219 0.00057 0.00000 0.00847 0.00855 -1.86365 D28 1.82468 0.00005 0.00000 -0.00944 -0.00939 1.81529 D29 1.88302 -0.00031 0.00000 -0.00862 -0.00872 1.87431 D30 -1.82233 -0.00042 0.00000 0.00050 0.00043 -1.82189 Item Value Threshold Converged? Maximum Force 0.001487 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.049252 0.001800 NO RMS Displacement 0.015519 0.001200 NO Predicted change in Energy=-3.909847D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434961 -0.771592 0.137784 2 1 0 0.275064 -1.503161 0.481438 3 6 0 -0.068903 0.050598 -0.920480 4 1 0 0.761612 -0.239914 -1.540010 5 1 0 -0.834329 0.591570 -1.445363 6 6 0 -1.471756 -0.410088 0.986002 7 1 0 -2.316516 0.113438 0.578808 8 1 0 -1.713042 -1.046086 1.819361 9 6 0 -0.313857 1.997982 0.905452 10 1 0 -1.032338 2.728305 0.577159 11 6 0 -0.659349 1.169784 1.965406 12 1 0 -1.485523 1.447331 2.596429 13 1 0 0.103383 0.612476 2.473616 14 6 0 0.710878 1.649406 0.033335 15 1 0 1.574338 1.136382 0.418368 16 1 0 0.925914 2.294117 -0.801048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075838 0.000000 3 C 1.389214 2.120815 0.000000 4 H 2.128253 2.432854 1.076090 0.000000 5 H 2.126984 3.054704 1.074258 1.802041 0.000000 6 C 1.387481 2.121503 2.411411 3.376038 2.705766 7 H 2.125566 3.056005 2.702513 3.753548 2.553970 8 H 2.129916 2.439574 3.378260 4.249612 3.756658 9 C 2.876547 3.575559 2.680734 3.484982 2.788408 10 H 3.577596 4.429873 3.215781 4.063371 2.948803 11 C 2.675723 3.196862 3.151117 4.036622 3.463856 12 H 3.474513 4.034633 4.040585 5.000654 4.182400 13 H 2.767954 2.911043 3.444601 4.155602 4.029657 14 C 2.680501 3.213940 2.018418 2.459171 2.386049 15 H 2.785026 2.942665 2.381529 2.527837 3.093863 16 H 3.483096 4.060505 2.457093 2.644688 2.532245 6 7 8 9 10 6 C 0.000000 7 H 1.074014 0.000000 8 H 1.075732 1.802123 0.000000 9 C 2.673204 2.769268 3.472650 0.000000 10 H 3.195270 2.913185 4.031433 1.075808 0.000000 11 C 2.028604 2.405145 2.457983 1.388804 2.120221 12 H 2.458388 2.557462 2.621589 2.129653 2.433870 13 H 2.395766 3.113719 2.545246 2.133741 3.059925 14 C 3.148489 3.438292 4.041157 1.390026 2.120983 15 H 3.463014 4.026276 4.187220 2.131873 3.058462 16 H 4.031761 4.143998 4.998759 2.129993 2.433665 11 12 13 14 15 11 C 0.000000 12 H 1.076005 0.000000 13 H 1.072674 1.799079 0.000000 14 C 2.416703 3.381488 2.720155 0.000000 15 H 2.717314 3.768738 2.581129 1.075643 0.000000 16 H 3.380895 4.251462 3.771989 1.076145 1.802160 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 -1.410809 -0.023031 -0.278116 2 1 0 -1.808577 -0.036445 -1.277630 3 6 0 -0.995166 1.194648 0.245731 4 1 0 -1.333670 2.103066 -0.221346 5 1 0 -0.849072 1.279728 1.306603 6 6 0 -0.961055 -1.216415 0.268382 7 1 0 -0.801507 -1.273701 1.328933 8 1 0 -1.269015 -2.145825 -0.177216 9 6 0 1.411756 0.014738 0.275257 10 1 0 1.812577 0.010879 1.273601 11 6 0 0.995232 -1.193653 -0.267952 12 1 0 1.327153 -2.111333 0.185345 13 1 0 0.827530 -1.270504 -1.324645 14 6 0 0.962399 1.222721 -0.245348 15 1 0 0.807576 1.310482 -1.306166 16 1 0 1.272858 2.139599 0.224800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5858756 4.0311552 2.4686420 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 231.6886766086 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: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\optimised guess chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000208 0.000042 -0.001615 Ang= 0.19 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) = -231.619251440 A.U. after 11 cycles NFock= 11 Conv=0.52D-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 -0.000465166 -0.001224006 0.000157946 2 1 0.000052071 0.000278562 0.000459393 3 6 -0.000112280 0.001668694 -0.000640286 4 1 -0.000073791 0.000305188 -0.000127861 5 1 -0.000106294 -0.000247318 -0.000217458 6 6 0.000397511 -0.001298043 0.000015124 7 1 0.000101563 0.000569282 0.000414247 8 1 -0.000124946 -0.000300609 -0.000074063 9 6 0.000711730 0.000300730 0.001744569 10 1 -0.000286891 -0.000345579 -0.000088495 11 6 -0.001998997 0.001404129 -0.001738373 12 1 0.000154851 0.000425819 0.000071281 13 1 0.001318436 -0.000121998 -0.000266760 14 6 0.001117944 -0.002593608 -0.000252309 15 1 -0.000774792 0.001127048 0.000307433 16 1 0.000089050 0.000051710 0.000235612 ------------------------------------------------------------------- Cartesian Forces: Max 0.002593608 RMS 0.000827635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001736643 RMS 0.000561450 Search for a saddle point. Step number 15 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09243 0.01040 0.01619 0.01755 0.02006 Eigenvalues --- 0.02405 0.02801 0.03121 0.03317 0.03712 Eigenvalues --- 0.04082 0.04881 0.05489 0.06646 0.08037 Eigenvalues --- 0.08796 0.08975 0.09138 0.09858 0.10880 Eigenvalues --- 0.11229 0.11274 0.14135 0.14518 0.15800 Eigenvalues --- 0.18320 0.19026 0.34037 0.36513 0.38930 Eigenvalues --- 0.39097 0.39750 0.39938 0.40265 0.40314 Eigenvalues --- 0.40345 0.40449 0.40536 0.46906 0.48020 Eigenvalues --- 0.54888 0.71780 Eigenvectors required to have negative eigenvalues: A22 D27 A9 D23 A26 1 0.25010 0.24106 0.23121 -0.23062 -0.23042 D29 R6 R9 D2 D22 1 0.21853 -0.21381 0.21310 -0.21086 -0.20518 RFO step: Lambda0=5.171762993D-05 Lambda=-2.05442949D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01733241 RMS(Int)= 0.00014472 Iteration 2 RMS(Cart)= 0.00019098 RMS(Int)= 0.00005078 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 -0.00001 0.00000 0.00000 0.00000 2.03304 R2 2.62523 0.00130 0.00000 0.00078 0.00082 2.62605 R3 2.62196 -0.00028 0.00000 0.00252 0.00252 2.62448 R4 2.03352 -0.00007 0.00000 -0.00020 -0.00020 2.03331 R5 2.03005 0.00006 0.00000 0.00003 0.00003 2.03008 R6 4.50044 0.00021 0.00000 0.01785 0.01781 4.51825 R7 2.02959 0.00004 0.00000 0.00047 0.00047 2.03006 R8 2.03284 0.00015 0.00000 0.00043 0.00043 2.03327 R9 4.52734 0.00010 0.00000 -0.00705 -0.00701 4.52033 R10 2.03298 -0.00002 0.00000 0.00006 0.00006 2.03304 R11 2.62446 -0.00174 0.00000 0.00083 0.00080 2.62526 R12 2.62677 0.00028 0.00000 -0.00015 -0.00015 2.62662 R13 2.03336 0.00003 0.00000 0.00010 0.00010 2.03345 R14 2.02706 0.00141 0.00000 0.00237 0.00232 2.02938 R15 2.03267 -0.00168 0.00000 -0.00163 -0.00158 2.03109 R16 2.03362 -0.00013 0.00000 -0.00028 -0.00028 2.03334 A1 2.06222 0.00006 0.00000 0.00062 0.00061 2.06282 A2 2.06583 -0.00031 0.00000 -0.00227 -0.00232 2.06351 A3 2.10412 0.00016 0.00000 -0.00283 -0.00287 2.10125 A4 2.07391 -0.00020 0.00000 0.00357 0.00360 2.07751 A5 2.07429 0.00049 0.00000 -0.00198 -0.00195 2.07235 A6 1.59419 -0.00080 0.00000 -0.01602 -0.01609 1.57810 A7 1.98730 -0.00025 0.00000 -0.00104 -0.00108 1.98622 A8 1.48491 -0.00009 0.00000 0.01156 0.01164 1.49654 A9 2.13734 0.00073 0.00000 0.00614 0.00606 2.14340 A10 2.07484 0.00017 0.00000 -0.00137 -0.00138 2.07346 A11 2.07963 0.00005 0.00000 -0.00194 -0.00193 2.07770 A12 1.57031 -0.00005 0.00000 0.01205 0.01195 1.58226 A13 1.98830 -0.00005 0.00000 -0.00154 -0.00156 1.98674 A14 2.14658 -0.00086 0.00000 -0.00553 -0.00548 2.14110 A15 1.48949 0.00065 0.00000 0.00137 0.00140 1.49089 A16 2.06189 -0.00017 0.00000 0.00115 0.00114 2.06303 A17 2.06136 0.00029 0.00000 0.00134 0.00134 2.06270 A18 2.10912 -0.00020 0.00000 -0.00655 -0.00664 2.10248 A19 2.07690 0.00033 0.00000 0.00034 0.00031 2.07721 A20 2.08809 -0.00148 0.00000 -0.01107 -0.01117 2.07693 A21 1.98463 0.00088 0.00000 0.00092 0.00085 1.98549 A22 1.00045 0.00061 0.00000 -0.00335 -0.00336 0.99708 A23 2.07922 0.00041 0.00000 -0.00695 -0.00684 2.07238 A24 2.07548 -0.00043 0.00000 0.00228 0.00226 2.07775 A25 1.98545 -0.00029 0.00000 0.00164 0.00157 1.98701 A26 1.00312 -0.00072 0.00000 -0.00929 -0.00931 0.99381 D1 0.30588 0.00014 0.00000 0.01704 0.01701 0.32289 D2 2.85646 0.00014 0.00000 0.01771 0.01768 2.87415 D3 -1.17974 0.00068 0.00000 0.01274 0.01272 -1.16701 D4 3.10434 -0.00021 0.00000 0.00209 0.00202 3.10636 D5 -0.62827 -0.00022 0.00000 0.00276 0.00270 -0.62557 D6 1.61871 0.00033 0.00000 -0.00221 -0.00226 1.61645 D7 -2.86978 -0.00038 0.00000 -0.00182 -0.00185 -2.87163 D8 -0.30551 -0.00009 0.00000 -0.01136 -0.01135 -0.31686 D9 1.17189 0.00062 0.00000 -0.00294 -0.00298 1.16890 D10 0.61565 -0.00010 0.00000 0.01260 0.01258 0.62823 D11 -3.10327 0.00020 0.00000 0.00306 0.00308 -3.10019 D12 -1.62587 0.00091 0.00000 0.01149 0.01145 -1.61443 D13 -2.00684 -0.00079 0.00000 -0.02818 -0.02820 -2.03504 D14 2.20255 -0.00066 0.00000 -0.03290 -0.03284 2.16971 D15 0.19115 -0.00046 0.00000 -0.04057 -0.04065 0.15050 D16 2.03495 -0.00038 0.00000 -0.00866 -0.00875 2.02620 D17 -0.14906 -0.00017 0.00000 -0.01394 -0.01395 -0.16301 D18 -2.16671 -0.00036 0.00000 -0.01179 -0.01181 -2.17852 D19 -0.29680 -0.00050 0.00000 -0.01643 -0.01642 -0.31322 D20 -2.87292 -0.00024 0.00000 0.00222 0.00218 -2.87074 D21 -3.09502 -0.00028 0.00000 -0.00350 -0.00344 -3.09846 D22 0.61204 -0.00002 0.00000 0.01516 0.01517 0.62721 D23 2.85828 -0.00030 0.00000 0.01420 0.01420 2.87248 D24 0.29981 0.00036 0.00000 0.01925 0.01922 0.31903 D25 -0.62658 -0.00060 0.00000 0.00123 0.00118 -0.62540 D26 3.09813 0.00005 0.00000 0.00628 0.00620 3.10433 D27 -1.86365 -0.00007 0.00000 -0.01009 -0.00997 -1.87362 D28 1.81529 0.00029 0.00000 0.00755 0.00761 1.82289 D29 1.87431 0.00087 0.00000 0.00017 0.00003 1.87433 D30 -1.82189 0.00019 0.00000 -0.00424 -0.00433 -1.82622 Item Value Threshold Converged? Maximum Force 0.001737 0.000450 NO RMS Force 0.000561 0.000300 NO Maximum Displacement 0.051796 0.001800 NO RMS Displacement 0.017397 0.001200 NO Predicted change in Energy=-7.753455D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433650 -0.772791 0.132160 2 1 0 0.285602 -1.496759 0.472712 3 6 0 -0.079232 0.058162 -0.923785 4 1 0 0.743554 -0.224229 -1.557046 5 1 0 -0.851759 0.603179 -1.433904 6 6 0 -1.463824 -0.415424 0.992297 7 1 0 -2.316829 0.100479 0.591963 8 1 0 -1.694735 -1.056073 1.825324 9 6 0 -0.312373 2.000366 0.900199 10 1 0 -1.029089 2.726006 0.557856 11 6 0 -0.669441 1.173197 1.957670 12 1 0 -1.497127 1.455486 2.584686 13 1 0 0.097998 0.627449 2.473869 14 6 0 0.718635 1.639832 0.040554 15 1 0 1.569561 1.121083 0.443089 16 1 0 0.953324 2.280587 -0.791385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075838 0.000000 3 C 1.389646 2.121577 0.000000 4 H 2.130762 2.439051 1.075984 0.000000 5 H 2.126186 3.055898 1.074272 1.801330 0.000000 6 C 1.388814 2.121260 2.410964 3.377605 2.701597 7 H 2.126120 3.055820 2.702984 3.753614 2.550152 8 H 2.130115 2.438339 3.377717 4.251781 3.753171 9 C 2.880103 3.573542 2.674590 3.478772 2.773284 10 H 3.574542 4.423506 3.196073 4.039673 2.916325 11 C 2.678610 3.200918 3.145542 4.037646 3.443971 12 H 3.480099 4.044046 4.033895 4.999603 4.158364 13 H 2.779734 2.924395 3.449573 4.170177 4.021606 14 C 2.675238 3.195697 2.016984 2.455131 2.390567 15 H 2.774219 2.915910 2.390956 2.548076 3.107108 16 H 3.478469 4.038829 2.454155 2.627611 2.546537 6 7 8 9 10 6 C 0.000000 7 H 1.074263 0.000000 8 H 1.075958 1.801608 0.000000 9 C 2.677753 2.778925 3.479741 0.000000 10 H 3.200986 2.924523 4.043968 1.075841 0.000000 11 C 2.021560 2.393693 2.457312 1.389227 2.121331 12 H 2.457054 2.545368 2.631275 2.130266 2.437482 13 H 2.392055 3.106550 2.543373 2.128319 3.057020 14 C 3.145316 3.447855 4.034558 1.389947 2.121771 15 H 3.444402 4.020924 4.160073 2.126914 3.056457 16 H 4.036408 4.166584 4.999268 2.131189 2.439018 11 12 13 14 15 11 C 0.000000 12 H 1.076058 0.000000 13 H 1.073901 1.800652 0.000000 14 C 2.412434 3.378785 2.707606 0.000000 15 H 2.703665 3.755374 2.556020 1.074807 0.000000 16 H 3.378903 4.252453 3.758501 1.075997 1.802255 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 -1.413122 -0.001613 -0.277945 2 1 0 -1.803032 -0.000568 -1.280639 3 6 0 -0.976663 1.203967 0.257962 4 1 0 -1.303310 2.124625 -0.193072 5 1 0 -0.822284 1.271811 1.318918 6 6 0 -0.975936 -1.206995 0.255652 7 1 0 -0.823541 -1.278340 1.316655 8 1 0 -1.297091 -2.127146 -0.200273 9 6 0 1.412897 0.002697 0.277563 10 1 0 1.804169 0.004863 1.279729 11 6 0 0.979912 -1.204876 -0.255582 12 1 0 1.303199 -2.123411 0.202325 13 1 0 0.826100 -1.280617 -1.315708 14 6 0 0.973180 1.207547 -0.258102 15 1 0 0.818599 1.275389 -1.319568 16 1 0 1.295581 2.129027 0.194339 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5924008 4.0347765 2.4727175 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 231.7855357105 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: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\optimised guess chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000131 0.000095 0.005979 Ang= -0.69 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) = -231.619320696 A.U. after 11 cycles NFock= 11 Conv=0.42D-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 0.000116944 0.000181140 0.000578988 2 1 -0.000060386 -0.000103068 -0.000043224 3 6 0.000082123 0.000423704 -0.000218777 4 1 0.000060705 0.000010054 0.000042681 5 1 0.000040425 -0.000011986 -0.000166847 6 6 -0.000291246 -0.000643982 -0.000378584 7 1 0.000020621 0.000144631 0.000177441 8 1 -0.000001148 -0.000007013 0.000022834 9 6 -0.000162511 -0.000383124 0.000321734 10 1 -0.000005616 0.000012361 0.000042931 11 6 -0.000145771 0.000757204 -0.000136603 12 1 0.000024200 0.000074455 -0.000048283 13 1 0.000293504 -0.000111411 -0.000089739 14 6 0.000184931 -0.000691639 0.000085453 15 1 -0.000167667 0.000290974 -0.000267050 16 1 0.000010892 0.000057699 0.000077045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757204 RMS 0.000253471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000551119 RMS 0.000148838 Search for a saddle point. Step number 16 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07866 0.01176 0.01531 0.01798 0.02011 Eigenvalues --- 0.02417 0.02776 0.03098 0.03300 0.03681 Eigenvalues --- 0.04076 0.05051 0.05719 0.06882 0.07986 Eigenvalues --- 0.08876 0.08985 0.09162 0.09978 0.11022 Eigenvalues --- 0.11198 0.11319 0.14054 0.14448 0.15856 Eigenvalues --- 0.18396 0.19032 0.34238 0.36606 0.38942 Eigenvalues --- 0.39097 0.39801 0.39939 0.40270 0.40315 Eigenvalues --- 0.40348 0.40438 0.40544 0.47241 0.48018 Eigenvalues --- 0.54945 0.70968 Eigenvectors required to have negative eigenvalues: A9 A22 R9 D27 A26 1 0.24627 0.23975 0.23915 0.23551 -0.23400 R6 D2 D29 D23 R3 1 -0.22386 -0.21002 0.20555 -0.20204 -0.18256 RFO step: Lambda0=7.813356777D-06 Lambda=-9.41360415D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00316425 RMS(Int)= 0.00000855 Iteration 2 RMS(Cart)= 0.00000833 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00002 0.00000 0.00007 0.00007 2.03311 R2 2.62605 0.00045 0.00000 -0.00064 -0.00064 2.62542 R3 2.62448 -0.00004 0.00000 0.00130 0.00130 2.62578 R4 2.03331 0.00002 0.00000 0.00011 0.00011 2.03342 R5 2.03008 0.00004 0.00000 -0.00001 -0.00001 2.03007 R6 4.51825 -0.00021 0.00000 0.00190 0.00190 4.52015 R7 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03003 R8 2.03327 0.00002 0.00000 0.00006 0.00006 2.03332 R9 4.52033 0.00022 0.00000 0.00069 0.00069 4.52101 R10 2.03304 0.00000 0.00000 0.00003 0.00003 2.03307 R11 2.62526 -0.00055 0.00000 -0.00007 -0.00007 2.62519 R12 2.62662 0.00015 0.00000 -0.00151 -0.00151 2.62510 R13 2.03345 -0.00003 0.00000 -0.00017 -0.00017 2.03328 R14 2.02938 0.00022 0.00000 0.00010 0.00010 2.02948 R15 2.03109 -0.00038 0.00000 -0.00077 -0.00077 2.03032 R16 2.03334 -0.00002 0.00000 0.00000 0.00000 2.03333 A1 2.06282 -0.00007 0.00000 -0.00048 -0.00049 2.06233 A2 2.06351 -0.00007 0.00000 -0.00103 -0.00103 2.06248 A3 2.10125 0.00017 0.00000 0.00261 0.00261 2.10386 A4 2.07751 -0.00004 0.00000 0.00013 0.00012 2.07763 A5 2.07235 0.00011 0.00000 0.00394 0.00393 2.07628 A6 1.57810 -0.00010 0.00000 -0.00005 -0.00005 1.57805 A7 1.98622 -0.00005 0.00000 0.00067 0.00065 1.98687 A8 1.49654 -0.00009 0.00000 -0.00330 -0.00330 1.49324 A9 2.14340 0.00013 0.00000 -0.00550 -0.00550 2.13790 A10 2.07346 0.00014 0.00000 0.00199 0.00199 2.07545 A11 2.07770 0.00003 0.00000 -0.00099 -0.00099 2.07672 A12 1.58226 -0.00021 0.00000 -0.00331 -0.00331 1.57896 A13 1.98674 -0.00005 0.00000 -0.00038 -0.00038 1.98636 A14 2.14110 -0.00015 0.00000 0.00034 0.00034 2.14144 A15 1.49089 0.00016 0.00000 0.00159 0.00159 1.49248 A16 2.06303 -0.00009 0.00000 -0.00040 -0.00040 2.06263 A17 2.06270 0.00004 0.00000 0.00051 0.00051 2.06321 A18 2.10248 0.00008 0.00000 0.00014 0.00014 2.10262 A19 2.07721 0.00003 0.00000 -0.00082 -0.00083 2.07638 A20 2.07693 -0.00020 0.00000 -0.00246 -0.00246 2.07446 A21 1.98549 0.00020 0.00000 0.00064 0.00064 1.98612 A22 0.99708 0.00022 0.00000 -0.00242 -0.00242 0.99466 A23 2.07238 -0.00002 0.00000 0.00065 0.00065 2.07303 A24 2.07775 -0.00010 0.00000 -0.00031 -0.00031 2.07743 A25 1.98701 -0.00001 0.00000 0.00044 0.00044 1.98746 A26 0.99381 -0.00019 0.00000 0.00289 0.00289 0.99670 D1 0.32289 -0.00007 0.00000 -0.00734 -0.00734 0.31555 D2 2.87415 -0.00004 0.00000 0.00149 0.00149 2.87564 D3 -1.16701 0.00009 0.00000 -0.00353 -0.00353 -1.17054 D4 3.10636 0.00000 0.00000 -0.00414 -0.00415 3.10222 D5 -0.62557 0.00002 0.00000 0.00468 0.00469 -0.62088 D6 1.61645 0.00015 0.00000 -0.00033 -0.00033 1.61612 D7 -2.87163 -0.00008 0.00000 0.00010 0.00010 -2.87153 D8 -0.31686 0.00012 0.00000 0.00113 0.00113 -0.31573 D9 1.16890 0.00018 0.00000 0.00114 0.00114 1.17005 D10 0.62823 -0.00015 0.00000 -0.00320 -0.00320 0.62503 D11 -3.10019 0.00006 0.00000 -0.00218 -0.00218 -3.10236 D12 -1.61443 0.00012 0.00000 -0.00216 -0.00216 -1.61659 D13 -2.03504 0.00002 0.00000 0.00454 0.00454 -2.03050 D14 2.16971 0.00004 0.00000 0.00430 0.00430 2.17401 D15 0.15050 0.00013 0.00000 0.00698 0.00697 0.15748 D16 2.02620 -0.00012 0.00000 0.00296 0.00296 2.02916 D17 -0.16301 -0.00007 0.00000 0.00289 0.00289 -0.16012 D18 -2.17852 -0.00008 0.00000 0.00220 0.00220 -2.17632 D19 -0.31322 0.00000 0.00000 -0.00408 -0.00408 -0.31730 D20 -2.87074 -0.00012 0.00000 0.00059 0.00058 -2.87016 D21 -3.09846 -0.00010 0.00000 -0.00495 -0.00495 -3.10341 D22 0.62721 -0.00022 0.00000 -0.00029 -0.00029 0.62692 D23 2.87248 -0.00020 0.00000 0.00083 0.00083 2.87331 D24 0.31903 0.00003 0.00000 -0.00074 -0.00074 0.31829 D25 -0.62540 -0.00012 0.00000 0.00153 0.00152 -0.62387 D26 3.10433 0.00010 0.00000 -0.00004 -0.00004 3.10428 D27 -1.87362 0.00012 0.00000 -0.00189 -0.00188 -1.87550 D28 1.82289 0.00005 0.00000 0.00295 0.00295 1.82584 D29 1.87433 0.00023 0.00000 -0.00161 -0.00162 1.87272 D30 -1.82622 -0.00002 0.00000 -0.00037 -0.00038 -1.82660 Item Value Threshold Converged? Maximum Force 0.000551 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.009315 0.001800 NO RMS Displacement 0.003166 0.001200 NO Predicted change in Energy=-7.993694D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434640 -0.771979 0.132772 2 1 0 0.283164 -1.496932 0.474394 3 6 0 -0.078603 0.055140 -0.925195 4 1 0 0.747427 -0.227597 -1.554164 5 1 0 -0.846829 0.603760 -1.437925 6 6 0 -1.465866 -0.414295 0.992630 7 1 0 -2.318955 0.102622 0.593838 8 1 0 -1.696669 -1.055594 1.825227 9 6 0 -0.313164 1.999646 0.900202 10 1 0 -1.030980 2.724997 0.559505 11 6 0 -0.668892 1.170865 1.956812 12 1 0 -1.494078 1.454289 2.586450 13 1 0 0.101235 0.626555 2.470631 14 6 0 0.717687 1.641919 0.040493 15 1 0 1.568810 1.122980 0.441271 16 1 0 0.950965 2.284173 -0.790684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075873 0.000000 3 C 1.389310 2.121002 0.000000 4 H 2.130583 2.437580 1.076042 0.000000 5 H 2.128297 3.057247 1.074267 1.801754 0.000000 6 C 1.389504 2.121268 2.413073 3.379301 2.706888 7 H 2.127945 3.056773 2.707193 3.758410 2.558585 8 H 2.130154 2.437061 3.378859 4.251995 3.758171 9 C 2.878474 3.572531 2.677349 3.479854 2.774912 10 H 3.573033 4.422544 3.199921 4.043283 2.919467 11 C 2.675189 3.197047 3.146307 4.035914 3.446377 12 H 3.478393 4.040925 4.036439 4.999777 4.163884 13 H 2.776445 2.920147 3.448259 4.164867 4.021960 14 C 2.676430 3.198353 2.021014 2.457418 2.389813 15 H 2.774861 2.918547 2.391961 2.545681 3.104236 16 H 3.480336 4.042664 2.459002 2.633120 2.544558 6 7 8 9 10 6 C 0.000000 7 H 1.074243 0.000000 8 H 1.075989 1.801395 0.000000 9 C 2.676635 2.777725 3.479116 0.000000 10 H 3.198730 2.921799 4.042037 1.075857 0.000000 11 C 2.019293 2.391976 2.455761 1.389189 2.121061 12 H 2.456148 2.545178 2.630593 2.129648 2.436732 13 H 2.392418 3.107118 2.545316 2.126817 3.055777 14 C 3.146821 3.449177 4.036207 1.389145 2.121384 15 H 3.446225 4.022328 4.162316 2.126262 3.056035 16 H 4.037699 4.167547 5.000700 2.130276 2.438328 11 12 13 14 15 11 C 0.000000 12 H 1.075967 0.000000 13 H 1.073955 1.800994 0.000000 14 C 2.411799 3.377722 2.704912 0.000000 15 H 2.703048 3.754043 2.553138 1.074398 0.000000 16 H 3.378184 4.251115 3.755784 1.075994 1.802170 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 -1.411998 0.003767 -0.277554 2 1 0 -1.802624 0.004771 -1.280008 3 6 0 -0.974284 1.209174 0.256844 4 1 0 -1.295030 2.129681 -0.198850 5 1 0 -0.816503 1.281432 1.317001 6 6 0 -0.980072 -1.203892 0.256976 7 1 0 -0.826594 -1.277132 1.317673 8 1 0 -1.305884 -2.122301 -0.199230 9 6 0 1.412400 -0.003881 0.277722 10 1 0 1.803722 -0.005551 1.279886 11 6 0 0.972741 -1.208350 -0.256879 12 1 0 1.294525 -2.128772 0.198076 13 1 0 0.819658 -1.279553 -1.317480 14 6 0 0.980413 1.203436 -0.256598 15 1 0 0.825425 1.273579 -1.317442 16 1 0 1.308107 2.122321 0.197309 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904299 4.0351713 2.4721717 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 231.7738428989 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: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\optimised guess chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000064 0.000036 0.002133 Ang= -0.24 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) = -231.619320276 A.U. after 10 cycles NFock= 10 Conv=0.34D-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 0.000023428 0.000072287 -0.000440976 2 1 -0.000051371 -0.000047377 -0.000044911 3 6 -0.000124392 0.000001403 0.000223336 4 1 -0.000055613 -0.000016442 0.000049971 5 1 -0.000098880 -0.000301759 -0.000042463 6 6 0.000236570 0.000267348 0.000192380 7 1 0.000027019 -0.000028979 -0.000075166 8 1 -0.000024333 -0.000040453 -0.000028402 9 6 0.000053740 0.000088359 -0.000459060 10 1 0.000044022 0.000052874 0.000002079 11 6 -0.000371321 -0.000048962 0.000188372 12 1 -0.000038512 -0.000017430 0.000045133 13 1 0.000149281 -0.000177654 0.000079594 14 6 0.000235209 0.000198597 0.000561150 15 1 0.000019155 0.000124210 -0.000184459 16 1 -0.000024002 -0.000126020 -0.000066579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561150 RMS 0.000176894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000407629 RMS 0.000119686 Search for a saddle point. Step number 17 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09962 0.00874 0.01542 0.01863 0.01985 Eigenvalues --- 0.02627 0.02820 0.03184 0.03395 0.03657 Eigenvalues --- 0.04003 0.05130 0.05750 0.06964 0.08482 Eigenvalues --- 0.08895 0.09068 0.09462 0.10031 0.11131 Eigenvalues --- 0.11205 0.12014 0.14299 0.14494 0.15989 Eigenvalues --- 0.18474 0.19069 0.34521 0.37150 0.38949 Eigenvalues --- 0.39098 0.39880 0.39943 0.40279 0.40315 Eigenvalues --- 0.40354 0.40540 0.40570 0.47633 0.48022 Eigenvalues --- 0.55017 0.71648 Eigenvectors required to have negative eigenvalues: R6 A26 D29 A22 R9 1 -0.26919 -0.25057 0.23611 0.23353 0.23108 D23 D25 D27 A9 R2 1 -0.21808 -0.20554 0.20502 0.20363 0.19255 RFO step: Lambda0=9.046910353D-07 Lambda=-6.83743310D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180041 RMS(Int)= 0.00000356 Iteration 2 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00002 0.00000 -0.00009 -0.00009 2.03302 R2 2.62542 -0.00041 0.00000 -0.00019 -0.00019 2.62523 R3 2.62578 0.00001 0.00000 -0.00083 -0.00083 2.62495 R4 2.03342 -0.00007 0.00000 -0.00013 -0.00013 2.03329 R5 2.03007 -0.00006 0.00000 -0.00010 -0.00010 2.02997 R6 4.52015 0.00026 0.00000 0.00126 0.00126 4.52142 R7 2.03003 -0.00001 0.00000 -0.00003 -0.00003 2.03000 R8 2.03332 0.00001 0.00000 -0.00001 -0.00001 2.03332 R9 4.52101 -0.00007 0.00000 0.00089 0.00089 4.52190 R10 2.03307 0.00001 0.00000 -0.00001 -0.00001 2.03306 R11 2.62519 0.00037 0.00000 0.00017 0.00017 2.62536 R12 2.62510 -0.00008 0.00000 0.00053 0.00053 2.62563 R13 2.03328 0.00005 0.00000 0.00008 0.00008 2.03336 R14 2.02948 0.00027 0.00000 0.00092 0.00092 2.03040 R15 2.03032 -0.00023 0.00000 -0.00059 -0.00059 2.02973 R16 2.03333 -0.00003 0.00000 0.00008 0.00008 2.03342 A1 2.06233 0.00009 0.00000 0.00090 0.00090 2.06323 A2 2.06248 0.00003 0.00000 0.00071 0.00071 2.06319 A3 2.10386 -0.00012 0.00000 -0.00066 -0.00067 2.10319 A4 2.07763 -0.00001 0.00000 -0.00097 -0.00098 2.07665 A5 2.07628 -0.00016 0.00000 -0.00127 -0.00128 2.07500 A6 1.57805 0.00007 0.00000 0.00245 0.00245 1.58050 A7 1.98687 0.00004 0.00000 -0.00010 -0.00010 1.98677 A8 1.49324 0.00001 0.00000 -0.00159 -0.00159 1.49165 A9 2.13790 0.00016 0.00000 0.00295 0.00295 2.14085 A10 2.07545 -0.00012 0.00000 -0.00130 -0.00130 2.07415 A11 2.07672 0.00000 0.00000 0.00033 0.00033 2.07705 A12 1.57896 0.00021 0.00000 -0.00006 -0.00006 1.57889 A13 1.98636 0.00004 0.00000 0.00018 0.00018 1.98655 A14 2.14144 0.00000 0.00000 -0.00003 -0.00003 2.14141 A15 1.49248 -0.00007 0.00000 0.00183 0.00183 1.49431 A16 2.06263 0.00003 0.00000 -0.00005 -0.00005 2.06257 A17 2.06321 -0.00003 0.00000 -0.00064 -0.00064 2.06257 A18 2.10262 0.00000 0.00000 0.00092 0.00092 2.10354 A19 2.07638 0.00009 0.00000 0.00081 0.00081 2.07719 A20 2.07446 -0.00008 0.00000 -0.00030 -0.00030 2.07416 A21 1.98612 0.00000 0.00000 0.00021 0.00021 1.98633 A22 0.99466 0.00003 0.00000 0.00087 0.00087 0.99553 A23 2.07303 0.00033 0.00000 0.00387 0.00387 2.07690 A24 2.07743 -0.00003 0.00000 -0.00101 -0.00101 2.07642 A25 1.98746 -0.00018 0.00000 -0.00220 -0.00220 1.98526 A26 0.99670 0.00020 0.00000 -0.00027 -0.00027 0.99643 D1 0.31555 0.00002 0.00000 -0.00276 -0.00276 0.31279 D2 2.87564 -0.00020 0.00000 -0.00713 -0.00713 2.86851 D3 -1.17054 -0.00003 0.00000 -0.00234 -0.00234 -1.17288 D4 3.10222 0.00002 0.00000 0.00036 0.00036 3.10257 D5 -0.62088 -0.00020 0.00000 -0.00401 -0.00401 -0.62489 D6 1.61612 -0.00003 0.00000 0.00078 0.00078 1.61690 D7 -2.87153 0.00004 0.00000 0.00275 0.00275 -2.86878 D8 -0.31573 -0.00008 0.00000 0.00137 0.00137 -0.31436 D9 1.17005 -0.00005 0.00000 0.00341 0.00341 1.17345 D10 0.62503 0.00003 0.00000 -0.00040 -0.00040 0.62462 D11 -3.10236 -0.00010 0.00000 -0.00178 -0.00178 -3.10415 D12 -1.61659 -0.00007 0.00000 0.00026 0.00026 -1.61633 D13 -2.03050 0.00000 0.00000 0.00286 0.00285 -2.02764 D14 2.17401 0.00002 0.00000 0.00399 0.00399 2.17800 D15 0.15748 -0.00007 0.00000 0.00453 0.00453 0.16201 D16 2.02916 0.00003 0.00000 0.00089 0.00089 2.03004 D17 -0.16012 0.00001 0.00000 0.00261 0.00261 -0.15751 D18 -2.17632 0.00001 0.00000 0.00116 0.00116 -2.17516 D19 -0.31730 0.00001 0.00000 -0.00094 -0.00094 -0.31823 D20 -2.87016 0.00001 0.00000 -0.00232 -0.00232 -2.87247 D21 -3.10341 0.00002 0.00000 -0.00152 -0.00152 -3.10493 D22 0.62692 0.00001 0.00000 -0.00290 -0.00290 0.62402 D23 2.87331 0.00003 0.00000 -0.00092 -0.00092 2.87239 D24 0.31829 -0.00012 0.00000 -0.00141 -0.00141 0.31688 D25 -0.62387 0.00004 0.00000 -0.00023 -0.00023 -0.62410 D26 3.10428 -0.00012 0.00000 -0.00071 -0.00071 3.10357 D27 -1.87550 0.00007 0.00000 0.00206 0.00206 -1.87344 D28 1.82584 0.00003 0.00000 0.00054 0.00054 1.82638 D29 1.87272 -0.00012 0.00000 -0.00007 -0.00006 1.87265 D30 -1.82660 0.00006 0.00000 0.00064 0.00064 -1.82595 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.005696 0.001800 NO RMS Displacement 0.001801 0.001200 NO Predicted change in Energy=-2.966810D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434547 -0.772109 0.133231 2 1 0 0.281549 -1.499444 0.473223 3 6 0 -0.078497 0.055666 -0.924088 4 1 0 0.747515 -0.227596 -1.552723 5 1 0 -0.848073 0.601077 -1.438106 6 6 0 -1.465724 -0.414420 0.992436 7 1 0 -2.317737 0.103102 0.592172 8 1 0 -1.698422 -1.056444 1.823942 9 6 0 -0.313176 1.999646 0.900589 10 1 0 -1.031127 2.724414 0.558962 11 6 0 -0.669053 1.171732 1.957948 12 1 0 -1.493921 1.455242 2.588037 13 1 0 0.101375 0.626386 2.471231 14 6 0 0.718587 1.642735 0.041180 15 1 0 1.571825 1.125334 0.438604 16 1 0 0.950041 2.285227 -0.790381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075828 0.000000 3 C 1.389210 2.121433 0.000000 4 H 2.129837 2.437043 1.075971 0.000000 5 H 2.127380 3.056373 1.074214 1.801593 0.000000 6 C 1.389064 2.121278 2.412144 3.378041 2.705598 7 H 2.126741 3.055912 2.704716 3.755756 2.555371 8 H 2.129960 2.437412 3.378256 4.251054 3.756518 9 C 2.878575 3.574909 2.676486 3.479139 2.776977 10 H 3.572509 4.423963 3.198305 4.041923 2.920676 11 C 2.676398 3.200506 3.146505 4.036037 3.448316 12 H 3.479861 4.044119 4.036986 5.000186 4.166119 13 H 2.776553 2.922953 3.447646 4.164010 4.023060 14 C 2.677623 3.201711 2.021354 2.457539 2.393275 15 H 2.778321 2.924973 2.392630 2.544659 3.106894 16 H 3.481012 4.045654 2.459006 2.633716 2.547376 6 7 8 9 10 6 C 0.000000 7 H 1.074229 0.000000 8 H 1.075986 1.801488 0.000000 9 C 2.676661 2.776736 3.480111 0.000000 10 H 3.198289 2.920230 4.042319 1.075849 0.000000 11 C 2.020588 2.392797 2.458114 1.389280 2.121104 12 H 2.458124 2.547633 2.633292 2.130262 2.437647 13 H 2.392887 3.107538 2.547581 2.127113 3.056314 14 C 3.147696 3.448670 4.038037 1.389426 2.121232 15 H 3.450256 4.024579 4.168192 2.128633 3.057270 16 H 4.037629 4.165513 5.001580 2.129942 2.436932 11 12 13 14 15 11 C 0.000000 12 H 1.076009 0.000000 13 H 1.074440 1.801559 0.000000 14 C 2.412756 3.378879 2.705377 0.000000 15 H 2.707784 3.758682 2.557878 1.074088 0.000000 16 H 3.378557 4.251533 3.756341 1.076039 1.800658 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 -1.412222 0.008672 -0.277924 2 1 0 -1.805782 0.011165 -1.279178 3 6 0 -0.969520 1.212015 0.256759 4 1 0 -1.287308 2.133381 -0.199103 5 1 0 -0.815319 1.283103 1.317469 6 6 0 -0.984859 -1.200080 0.256658 7 1 0 -0.831576 -1.272216 1.317445 8 1 0 -1.315266 -2.117581 -0.198063 9 6 0 1.412111 -0.009033 0.277975 10 1 0 1.802368 -0.011773 1.280544 11 6 0 0.969333 -1.212335 -0.256917 12 1 0 1.288105 -2.134156 0.197425 13 1 0 0.815097 -1.282335 -1.317922 14 6 0 0.985502 1.200366 -0.256686 15 1 0 0.831549 1.275490 -1.317026 16 1 0 1.316063 2.117284 0.199220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902032 4.0329851 2.4713570 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 231.7469176866 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: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\optimised guess chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000079 0.000090 0.001790 Ang= -0.21 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) = -231.619320820 A.U. after 10 cycles NFock= 10 Conv=0.46D-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 0.000095556 -0.000145507 -0.000276726 2 1 0.000066710 0.000085058 0.000050631 3 6 0.000122974 -0.000120161 0.000005200 4 1 -0.000016192 0.000006829 -0.000060888 5 1 0.000017865 0.000057517 0.000030132 6 6 -0.000127182 0.000093963 0.000116729 7 1 -0.000022573 0.000058708 0.000067140 8 1 0.000013406 0.000037733 0.000038906 9 6 0.000259076 -0.000061536 -0.000057235 10 1 0.000060250 0.000066551 0.000017852 11 6 0.000152118 -0.000138277 0.000080589 12 1 -0.000049846 -0.000053614 -0.000070090 13 1 -0.000123450 0.000051530 -0.000049121 14 6 -0.000307044 0.000200045 -0.000069148 15 1 -0.000042475 -0.000064320 0.000256915 16 1 -0.000099193 -0.000074518 -0.000080885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307044 RMS 0.000112206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283778 RMS 0.000080403 Search for a saddle point. Step number 18 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10765 0.00592 0.01618 0.01820 0.01991 Eigenvalues --- 0.02667 0.02879 0.03162 0.03374 0.03646 Eigenvalues --- 0.04418 0.05308 0.05870 0.08371 0.08715 Eigenvalues --- 0.08899 0.09115 0.09587 0.10229 0.11148 Eigenvalues --- 0.11223 0.12605 0.14282 0.14499 0.15956 Eigenvalues --- 0.18518 0.19118 0.35250 0.36959 0.38958 Eigenvalues --- 0.39098 0.39914 0.39941 0.40284 0.40315 Eigenvalues --- 0.40359 0.40511 0.40564 0.47980 0.48088 Eigenvalues --- 0.55041 0.71758 Eigenvectors required to have negative eigenvalues: R6 A26 A22 D29 R9 1 -0.28143 -0.24423 0.23140 0.22658 0.22431 D23 A9 D27 D25 R2 1 -0.21379 0.20166 0.19682 -0.19587 0.19281 RFO step: Lambda0=1.953337487D-07 Lambda=-3.37528862D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105574 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00000 0.00000 0.00003 0.00003 2.03305 R2 2.62523 -0.00006 0.00000 0.00001 0.00001 2.62523 R3 2.62495 0.00027 0.00000 0.00043 0.00043 2.62538 R4 2.03329 0.00002 0.00000 0.00002 0.00002 2.03331 R5 2.02997 0.00000 0.00000 0.00003 0.00003 2.03000 R6 4.52142 -0.00005 0.00000 -0.00077 -0.00077 4.52065 R7 2.03000 0.00002 0.00000 0.00001 0.00001 2.03001 R8 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R9 4.52190 -0.00007 0.00000 -0.00123 -0.00123 4.52067 R10 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R11 2.62536 0.00003 0.00000 0.00007 0.00007 2.62543 R12 2.62563 -0.00028 0.00000 -0.00028 -0.00028 2.62536 R13 2.03336 -0.00002 0.00000 -0.00001 -0.00001 2.03336 R14 2.03040 -0.00015 0.00000 -0.00033 -0.00033 2.03007 R15 2.02973 0.00017 0.00000 0.00024 0.00024 2.02997 R16 2.03342 0.00000 0.00000 -0.00006 -0.00006 2.03335 A1 2.06323 -0.00003 0.00000 -0.00036 -0.00036 2.06287 A2 2.06319 -0.00003 0.00000 -0.00046 -0.00046 2.06273 A3 2.10319 0.00004 0.00000 -0.00007 -0.00007 2.10313 A4 2.07665 0.00002 0.00000 0.00053 0.00053 2.07718 A5 2.07500 0.00004 0.00000 -0.00028 -0.00028 2.07472 A6 1.58050 -0.00009 0.00000 -0.00100 -0.00100 1.57950 A7 1.98677 -0.00003 0.00000 -0.00004 -0.00004 1.98672 A8 1.49165 0.00012 0.00000 0.00117 0.00117 1.49281 A9 2.14085 -0.00007 0.00000 -0.00024 -0.00024 2.14061 A10 2.07415 0.00009 0.00000 0.00054 0.00054 2.07470 A11 2.07705 -0.00001 0.00000 -0.00014 -0.00014 2.07691 A12 1.57889 -0.00005 0.00000 0.00080 0.00080 1.57969 A13 1.98655 -0.00003 0.00000 -0.00006 -0.00006 1.98649 A14 2.14141 0.00000 0.00000 -0.00036 -0.00036 2.14105 A15 1.49431 -0.00005 0.00000 -0.00125 -0.00125 1.49306 A16 2.06257 0.00004 0.00000 0.00010 0.00010 2.06268 A17 2.06257 -0.00003 0.00000 0.00024 0.00024 2.06281 A18 2.10354 -0.00001 0.00000 -0.00038 -0.00038 2.10316 A19 2.07719 -0.00002 0.00000 -0.00031 -0.00031 2.07688 A20 2.07416 0.00003 0.00000 0.00079 0.00079 2.07495 A21 1.98633 0.00001 0.00000 -0.00024 -0.00024 1.98609 A22 0.99553 -0.00007 0.00000 0.00028 0.00029 0.99582 A23 2.07690 -0.00023 0.00000 -0.00219 -0.00219 2.07471 A24 2.07642 0.00006 0.00000 0.00067 0.00067 2.07709 A25 1.98526 0.00015 0.00000 0.00122 0.00122 1.98648 A26 0.99643 0.00000 0.00000 -0.00050 -0.00050 0.99593 D1 0.31279 0.00001 0.00000 0.00275 0.00275 0.31554 D2 2.86851 0.00006 0.00000 0.00312 0.00312 2.87163 D3 -1.17288 -0.00007 0.00000 0.00199 0.00199 -1.17089 D4 3.10257 -0.00006 0.00000 -0.00016 -0.00016 3.10241 D5 -0.62489 -0.00001 0.00000 0.00021 0.00021 -0.62468 D6 1.61690 -0.00014 0.00000 -0.00092 -0.00092 1.61598 D7 -2.86878 -0.00009 0.00000 -0.00236 -0.00236 -2.87114 D8 -0.31436 -0.00001 0.00000 -0.00176 -0.00176 -0.31612 D9 1.17345 -0.00010 0.00000 -0.00273 -0.00273 1.17072 D10 0.62462 -0.00002 0.00000 0.00053 0.00053 0.62515 D11 -3.10415 0.00006 0.00000 0.00113 0.00113 -3.10302 D12 -1.61633 -0.00003 0.00000 0.00015 0.00015 -1.61618 D13 -2.02764 -0.00001 0.00000 -0.00173 -0.00173 -2.02937 D14 2.17800 -0.00003 0.00000 -0.00231 -0.00231 2.17569 D15 0.16201 -0.00006 0.00000 -0.00299 -0.00299 0.15902 D16 2.03004 0.00004 0.00000 -0.00075 -0.00075 2.02929 D17 -0.15751 -0.00003 0.00000 -0.00192 -0.00191 -0.15943 D18 -2.17516 0.00004 0.00000 -0.00092 -0.00092 -2.17608 D19 -0.31823 0.00006 0.00000 0.00145 0.00145 -0.31679 D20 -2.87247 0.00003 0.00000 0.00109 0.00109 -2.87138 D21 -3.10493 0.00008 0.00000 0.00150 0.00150 -3.10343 D22 0.62402 0.00005 0.00000 0.00114 0.00114 0.62516 D23 2.87239 -0.00003 0.00000 -0.00086 -0.00086 2.87153 D24 0.31688 -0.00004 0.00000 -0.00072 -0.00072 0.31616 D25 -0.62410 -0.00004 0.00000 -0.00094 -0.00094 -0.62504 D26 3.10357 -0.00006 0.00000 -0.00080 -0.00080 3.10277 D27 -1.87344 -0.00003 0.00000 -0.00018 -0.00018 -1.87362 D28 1.82638 -0.00005 0.00000 -0.00047 -0.00047 1.82591 D29 1.87265 0.00012 0.00000 0.00100 0.00100 1.87366 D30 -1.82595 0.00011 0.00000 0.00077 0.00077 -1.82518 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.003299 0.001800 NO RMS Displacement 0.001056 0.001200 YES Predicted change in Energy=-1.589958D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434413 -0.772239 0.132599 2 1 0 0.282814 -1.497976 0.473682 3 6 0 -0.078372 0.055750 -0.924561 4 1 0 0.747399 -0.227050 -1.553739 5 1 0 -0.848097 0.601624 -1.437898 6 6 0 -1.465411 -0.414333 0.992291 7 1 0 -2.317792 0.103207 0.592818 8 1 0 -1.697348 -1.056053 1.824245 9 6 0 -0.313016 1.999758 0.900599 10 1 0 -1.030466 2.725301 0.559542 11 6 0 -0.669083 1.171662 1.957802 12 1 0 -1.494319 1.455182 2.587399 13 1 0 0.100551 0.625994 2.471572 14 6 0 0.717972 1.641933 0.040876 15 1 0 1.570311 1.124308 0.440271 16 1 0 0.949884 2.283481 -0.791241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.389214 2.121226 0.000000 4 H 2.130175 2.437525 1.075983 0.000000 5 H 2.127227 3.056373 1.074230 1.801590 0.000000 6 C 1.389290 2.121209 2.412297 3.378442 2.705376 7 H 2.127281 3.056326 2.705493 3.756617 2.555823 8 H 2.130077 2.437285 3.378332 4.251449 3.756421 9 C 2.878981 3.573711 2.676832 3.479501 2.776627 10 H 3.573562 4.423589 3.199304 4.042665 2.921134 11 C 2.676787 3.199326 3.146779 4.036551 3.447864 12 H 3.480064 4.043159 4.036976 5.000423 4.165234 13 H 2.777056 2.921649 3.448320 4.165240 4.022994 14 C 2.676682 3.199329 2.020447 2.456982 2.391983 15 H 2.776773 2.921496 2.392224 2.545472 3.106350 16 H 3.479538 4.042825 2.457208 2.631573 2.545495 6 7 8 9 10 6 C 0.000000 7 H 1.074234 0.000000 8 H 1.075987 1.801457 0.000000 9 C 2.676613 2.776825 3.479581 0.000000 10 H 3.199023 2.921248 4.042629 1.075856 0.000000 11 C 2.020329 2.392282 2.457210 1.389319 2.121208 12 H 2.457700 2.546427 2.632475 2.130102 2.437327 13 H 2.392236 3.106670 2.545733 2.127492 3.056492 14 C 3.146518 3.447923 4.036497 1.389280 2.121258 15 H 3.447862 4.022842 4.164968 2.127260 3.056377 16 H 4.036439 4.164964 5.000110 2.130197 2.437541 11 12 13 14 15 11 C 0.000000 12 H 1.076006 0.000000 13 H 1.074267 1.801271 0.000000 14 C 2.412402 3.378444 2.705850 0.000000 15 H 2.705556 3.756540 2.556305 1.074213 0.000000 16 H 3.378526 4.251519 3.756937 1.076005 1.801453 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 -1.412464 -0.001752 -0.277674 2 1 0 -1.804061 -0.002372 -1.279721 3 6 0 -0.978657 1.204956 0.256726 4 1 0 -1.303351 2.124158 -0.198664 5 1 0 -0.824248 1.276898 1.317364 6 6 0 -0.975413 -1.207339 0.256810 7 1 0 -0.821235 -1.278922 1.317509 8 1 0 -1.298260 -2.127287 -0.198397 9 6 0 1.412443 0.001780 0.277681 10 1 0 1.803829 0.002212 1.279820 11 6 0 0.978550 -1.205000 -0.256760 12 1 0 1.304157 -2.124085 0.198269 13 1 0 0.824470 -1.277298 -1.317458 14 6 0 0.975452 1.207400 -0.256750 15 1 0 0.821161 1.279004 -1.317411 16 1 0 1.298078 2.127429 0.198491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906756 4.0338962 2.4717318 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 231.7614009276 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: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\optimised guess chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000082 -0.000066 -0.003811 Ang= 0.44 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) = -231.619322382 A.U. after 9 cycles NFock= 9 Conv=0.99D-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 0.000027511 0.000005135 0.000004941 2 1 -0.000000247 -0.000012595 -0.000013726 3 6 -0.000007914 0.000007210 0.000010235 4 1 -0.000010009 -0.000005505 -0.000012146 5 1 0.000000016 -0.000018258 -0.000025540 6 6 -0.000023060 0.000013093 0.000035474 7 1 -0.000007474 0.000002962 -0.000001239 8 1 -0.000003743 0.000011511 0.000016727 9 6 0.000029637 -0.000042020 -0.000045187 10 1 0.000020602 0.000023237 0.000013826 11 6 0.000009582 -0.000012022 0.000033421 12 1 -0.000041253 -0.000036152 -0.000037085 13 1 0.000018873 0.000017963 -0.000037382 14 6 -0.000014600 0.000066588 0.000050943 15 1 0.000015417 -0.000008386 0.000008761 16 1 -0.000013338 -0.000012761 -0.000002022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066588 RMS 0.000023593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056827 RMS 0.000018632 Search for a saddle point. Step number 19 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10138 0.00657 0.01483 0.01782 0.01992 Eigenvalues --- 0.02666 0.02915 0.03116 0.03321 0.04069 Eigenvalues --- 0.04791 0.05309 0.06182 0.07998 0.08847 Eigenvalues --- 0.09134 0.09230 0.09603 0.10267 0.11161 Eigenvalues --- 0.11220 0.12838 0.14093 0.14518 0.15963 Eigenvalues --- 0.18563 0.19165 0.35169 0.37077 0.38963 Eigenvalues --- 0.39098 0.39940 0.39967 0.40290 0.40316 Eigenvalues --- 0.40367 0.40503 0.40582 0.48013 0.48363 Eigenvalues --- 0.55073 0.72053 Eigenvectors required to have negative eigenvalues: R6 R9 A26 A22 D29 1 -0.29577 0.24573 -0.23492 0.22343 0.21936 D23 D19 D27 A9 R2 1 -0.20918 0.20856 0.20129 0.19239 0.19199 RFO step: Lambda0=2.157340968D-08 Lambda=-2.88473397D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051433 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00000 0.00000 0.00002 0.00002 2.03307 R2 2.62523 0.00001 0.00000 0.00011 0.00011 2.62534 R3 2.62538 0.00004 0.00000 0.00002 0.00002 2.62540 R4 2.03331 0.00000 0.00000 0.00001 0.00001 2.03332 R5 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R6 4.52065 0.00004 0.00000 0.00028 0.00028 4.52093 R7 2.03001 0.00001 0.00000 0.00003 0.00003 2.03003 R8 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R9 4.52067 -0.00003 0.00000 -0.00051 -0.00051 4.52016 R10 2.03307 0.00000 0.00000 0.00000 0.00000 2.03307 R11 2.62543 0.00001 0.00000 -0.00008 -0.00008 2.62535 R12 2.62536 -0.00006 0.00000 -0.00004 -0.00004 2.62532 R13 2.03336 0.00000 0.00000 -0.00002 -0.00002 2.03333 R14 2.03007 0.00000 0.00000 -0.00011 -0.00011 2.02996 R15 2.02997 0.00000 0.00000 0.00006 0.00006 2.03003 R16 2.03335 -0.00001 0.00000 -0.00001 -0.00001 2.03334 A1 2.06287 -0.00001 0.00000 -0.00017 -0.00017 2.06270 A2 2.06273 0.00000 0.00000 -0.00004 -0.00004 2.06269 A3 2.10313 0.00001 0.00000 0.00006 0.00006 2.10318 A4 2.07718 0.00000 0.00000 -0.00011 -0.00011 2.07707 A5 2.07472 0.00000 0.00000 0.00008 0.00008 2.07481 A6 1.57950 -0.00002 0.00000 -0.00004 -0.00004 1.57946 A7 1.98672 -0.00001 0.00000 -0.00014 -0.00014 1.98658 A8 1.49281 0.00001 0.00000 0.00012 0.00012 1.49294 A9 2.14061 0.00002 0.00000 0.00019 0.00019 2.14080 A10 2.07470 0.00001 0.00000 0.00013 0.00013 2.07483 A11 2.07691 0.00000 0.00000 0.00009 0.00009 2.07700 A12 1.57969 -0.00002 0.00000 -0.00014 -0.00014 1.57955 A13 1.98649 -0.00001 0.00000 -0.00004 -0.00004 1.98645 A14 2.14105 0.00001 0.00000 0.00008 0.00008 2.14114 A15 1.49306 0.00000 0.00000 -0.00025 -0.00025 1.49282 A16 2.06268 0.00001 0.00000 0.00012 0.00012 2.06279 A17 2.06281 -0.00001 0.00000 0.00002 0.00002 2.06283 A18 2.10316 0.00000 0.00000 0.00005 0.00005 2.10321 A19 2.07688 0.00001 0.00000 0.00014 0.00014 2.07702 A20 2.07495 -0.00004 0.00000 -0.00041 -0.00041 2.07454 A21 1.98609 0.00003 0.00000 0.00048 0.00048 1.98657 A22 0.99582 -0.00004 0.00000 -0.00006 -0.00006 0.99575 A23 2.07471 0.00001 0.00000 0.00028 0.00028 2.07498 A24 2.07709 0.00000 0.00000 -0.00014 -0.00014 2.07695 A25 1.98648 0.00000 0.00000 -0.00007 -0.00007 1.98641 A26 0.99593 0.00001 0.00000 0.00012 0.00012 0.99605 D1 0.31554 0.00000 0.00000 0.00091 0.00091 0.31645 D2 2.87163 -0.00002 0.00000 0.00055 0.00055 2.87218 D3 -1.17089 -0.00001 0.00000 0.00079 0.00079 -1.17010 D4 3.10241 0.00001 0.00000 0.00042 0.00042 3.10284 D5 -0.62468 -0.00001 0.00000 0.00006 0.00006 -0.62462 D6 1.61598 0.00000 0.00000 0.00030 0.00030 1.61628 D7 -2.87114 0.00000 0.00000 -0.00034 -0.00034 -2.87148 D8 -0.31612 0.00001 0.00000 -0.00003 -0.00003 -0.31615 D9 1.17072 0.00000 0.00000 -0.00040 -0.00040 1.17032 D10 0.62515 0.00000 0.00000 0.00017 0.00017 0.62532 D11 -3.10302 0.00001 0.00000 0.00048 0.00048 -3.10253 D12 -1.61618 0.00000 0.00000 0.00012 0.00012 -1.61606 D13 -2.02937 0.00001 0.00000 -0.00009 -0.00009 -2.02947 D14 2.17569 0.00001 0.00000 0.00002 0.00002 2.17571 D15 0.15902 0.00001 0.00000 0.00007 0.00007 0.15908 D16 2.02929 0.00001 0.00000 -0.00015 -0.00015 2.02915 D17 -0.15943 0.00001 0.00000 -0.00023 -0.00023 -0.15966 D18 -2.17608 0.00002 0.00000 -0.00004 -0.00004 -2.17612 D19 -0.31679 0.00003 0.00000 0.00138 0.00138 -0.31540 D20 -2.87138 0.00002 0.00000 0.00084 0.00084 -2.87054 D21 -3.10343 0.00003 0.00000 0.00082 0.00082 -3.10260 D22 0.62516 0.00002 0.00000 0.00028 0.00028 0.62544 D23 2.87153 0.00001 0.00000 -0.00045 -0.00045 2.87108 D24 0.31616 -0.00002 0.00000 -0.00056 -0.00056 0.31560 D25 -0.62504 0.00002 0.00000 0.00013 0.00013 -0.62491 D26 3.10277 -0.00001 0.00000 0.00002 0.00002 3.10280 D27 -1.87362 -0.00005 0.00000 -0.00053 -0.00053 -1.87415 D28 1.82591 -0.00005 0.00000 -0.00096 -0.00096 1.82495 D29 1.87366 -0.00003 0.00000 -0.00044 -0.00044 1.87321 D30 -1.82518 0.00000 0.00000 -0.00037 -0.00037 -1.82556 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001724 0.001800 YES RMS Displacement 0.000514 0.001200 YES Predicted change in Energy=-1.334498D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,15) 2.3922 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,13) 2.3922 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1937 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1859 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5002 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0138 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.873 -DE/DX = 0.0 ! ! A6 A(1,3,15) 90.4984 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8309 -DE/DX = 0.0 ! ! A8 A(4,3,15) 85.5319 -DE/DX = 0.0 ! ! A9 A(5,3,15) 122.6482 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8715 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.998 -DE/DX = 0.0 ! ! A12 A(1,6,13) 90.5096 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8172 -DE/DX = 0.0 ! ! A14 A(7,6,13) 122.6734 -DE/DX = 0.0 ! ! A15 A(8,6,13) 85.5461 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1826 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1904 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5022 -DE/DX = 0.0 ! ! A19 A(9,11,12) 118.9965 -DE/DX = 0.0 ! ! A20 A(9,11,13) 118.8861 -DE/DX = 0.0 ! ! A21 A(12,11,13) 113.7948 -DE/DX = 0.0 ! ! A22 A(6,13,11) 57.0561 -DE/DX = 0.0 ! ! A23 A(9,14,15) 118.8719 -DE/DX = 0.0 ! ! A24 A(9,14,16) 119.0087 -DE/DX = 0.0 ! ! A25 A(15,14,16) 113.8171 -DE/DX = 0.0 ! ! A26 A(3,15,14) 57.0627 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0791 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5323 -DE/DX = 0.0 ! ! D3 D(2,1,3,15) -67.0873 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7552 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.7916 -DE/DX = 0.0 ! ! D6 D(6,1,3,15) 92.5888 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.504 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.1121 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) 67.0773 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.8183 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.7898 -DE/DX = 0.0 ! ! D12 D(3,1,6,13) -92.6003 -DE/DX = 0.0 ! ! D13 D(1,3,15,14) -116.2745 -DE/DX = 0.0 ! ! D14 D(4,3,15,14) 124.6581 -DE/DX = 0.0 ! ! D15 D(5,3,15,14) 9.111 -DE/DX = 0.0 ! ! D16 D(1,6,13,11) 116.2698 -DE/DX = 0.0 ! ! D17 D(7,6,13,11) -9.1345 -DE/DX = 0.0 ! ! D18 D(8,6,13,11) -124.6802 -DE/DX = 0.0 ! ! D19 D(10,9,11,12) -18.1505 -DE/DX = 0.0 ! ! D20 D(10,9,11,13) -164.5182 -DE/DX = 0.0 ! ! D21 D(14,9,11,12) -177.8133 -DE/DX = 0.0 ! ! D22 D(14,9,11,13) 35.8191 -DE/DX = 0.0 ! ! D23 D(10,9,14,15) 164.5266 -DE/DX = 0.0 ! ! D24 D(10,9,14,16) 18.1147 -DE/DX = 0.0 ! ! D25 D(11,9,14,15) -35.8122 -DE/DX = 0.0 ! ! D26 D(11,9,14,16) 177.7759 -DE/DX = 0.0 ! ! D27 D(9,11,13,6) -107.3506 -DE/DX = 0.0 ! ! D28 D(12,11,13,6) 104.6169 -DE/DX = -0.0001 ! ! D29 D(9,14,15,3) 107.3525 -DE/DX = 0.0 ! ! D30 D(16,14,15,3) -104.5754 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434413 -0.772239 0.132599 2 1 0 0.282814 -1.497976 0.473682 3 6 0 -0.078372 0.055750 -0.924561 4 1 0 0.747399 -0.227050 -1.553739 5 1 0 -0.848097 0.601624 -1.437898 6 6 0 -1.465411 -0.414333 0.992291 7 1 0 -2.317792 0.103207 0.592818 8 1 0 -1.697348 -1.056053 1.824245 9 6 0 -0.313016 1.999758 0.900599 10 1 0 -1.030466 2.725301 0.559542 11 6 0 -0.669083 1.171662 1.957802 12 1 0 -1.494319 1.455182 2.587399 13 1 0 0.100551 0.625994 2.471572 14 6 0 0.717972 1.641933 0.040876 15 1 0 1.570311 1.124308 0.440271 16 1 0 0.949884 2.283481 -0.791241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.389214 2.121226 0.000000 4 H 2.130175 2.437525 1.075983 0.000000 5 H 2.127227 3.056373 1.074230 1.801590 0.000000 6 C 1.389290 2.121209 2.412297 3.378442 2.705376 7 H 2.127281 3.056326 2.705493 3.756617 2.555823 8 H 2.130077 2.437285 3.378332 4.251449 3.756421 9 C 2.878981 3.573711 2.676832 3.479501 2.776627 10 H 3.573562 4.423589 3.199304 4.042665 2.921134 11 C 2.676787 3.199326 3.146779 4.036551 3.447864 12 H 3.480064 4.043159 4.036976 5.000423 4.165234 13 H 2.777056 2.921649 3.448320 4.165240 4.022994 14 C 2.676682 3.199329 2.020447 2.456982 2.391983 15 H 2.776773 2.921496 2.392224 2.545472 3.106350 16 H 3.479538 4.042825 2.457208 2.631573 2.545495 6 7 8 9 10 6 C 0.000000 7 H 1.074234 0.000000 8 H 1.075987 1.801457 0.000000 9 C 2.676613 2.776825 3.479581 0.000000 10 H 3.199023 2.921248 4.042629 1.075856 0.000000 11 C 2.020329 2.392282 2.457210 1.389319 2.121208 12 H 2.457700 2.546427 2.632475 2.130102 2.437327 13 H 2.392236 3.106670 2.545733 2.127492 3.056492 14 C 3.146518 3.447923 4.036497 1.389280 2.121258 15 H 3.447862 4.022842 4.164968 2.127260 3.056377 16 H 4.036439 4.164964 5.000110 2.130197 2.437541 11 12 13 14 15 11 C 0.000000 12 H 1.076006 0.000000 13 H 1.074267 1.801271 0.000000 14 C 2.412402 3.378444 2.705850 0.000000 15 H 2.705556 3.756540 2.556305 1.074213 0.000000 16 H 3.378526 4.251519 3.756937 1.076005 1.801453 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 -1.412464 -0.001752 -0.277674 2 1 0 -1.804061 -0.002372 -1.279721 3 6 0 -0.978657 1.204956 0.256726 4 1 0 -1.303351 2.124158 -0.198664 5 1 0 -0.824248 1.276898 1.317364 6 6 0 -0.975413 -1.207339 0.256810 7 1 0 -0.821235 -1.278922 1.317509 8 1 0 -1.298260 -2.127287 -0.198397 9 6 0 1.412443 0.001780 0.277681 10 1 0 1.803829 0.002212 1.279820 11 6 0 0.978550 -1.205000 -0.256760 12 1 0 1.304157 -2.124085 0.198269 13 1 0 0.824470 -1.277298 -1.317458 14 6 0 0.975452 1.207400 -0.256750 15 1 0 0.821161 1.279004 -1.317411 16 1 0 1.298078 2.127429 0.198491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906756 4.0338962 2.4717318 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03225 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65469 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50791 -0.50752 -0.50297 Alpha occ. eigenvalues -- -0.47904 -0.33713 -0.28106 Alpha virt. eigenvalues -- 0.14412 0.20679 0.28003 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34109 0.37755 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38823 0.41867 0.53024 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57356 0.87998 0.88842 0.89369 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98265 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07493 1.09166 1.12126 1.14701 1.20024 Alpha virt. eigenvalues -- 1.26124 1.28951 1.29573 1.31545 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40633 1.41954 1.43381 Alpha virt. eigenvalues -- 1.45970 1.48855 1.61260 1.62735 1.67684 Alpha virt. eigenvalues -- 1.77710 1.95845 2.00069 2.28235 2.30809 Alpha virt. eigenvalues -- 2.75408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303783 0.407692 0.438505 -0.044478 -0.049737 0.438381 2 H 0.407692 0.468745 -0.042379 -0.002376 0.002274 -0.042385 3 C 0.438505 -0.042379 5.373196 0.387651 0.397093 -0.112862 4 H -0.044478 -0.002376 0.387651 0.471700 -0.024060 0.003385 5 H -0.049737 0.002274 0.397093 -0.024060 0.474359 0.000555 6 C 0.438381 -0.042385 -0.112862 0.003385 0.000555 5.373119 7 H -0.049732 0.002275 0.000554 -0.000042 0.001856 0.397078 8 H -0.044492 -0.002380 0.003387 -0.000062 -0.000042 0.387650 9 C -0.052675 0.000010 -0.055796 0.001083 -0.006392 -0.055842 10 H 0.000011 0.000004 0.000217 -0.000016 0.000399 0.000217 11 C -0.055812 0.000217 -0.018434 0.000187 0.000461 0.093447 12 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010530 13 H -0.006381 0.000398 0.000461 -0.000011 -0.000005 -0.021011 14 C -0.055826 0.000216 0.093177 -0.010550 -0.021016 -0.018450 15 H -0.006387 0.000398 -0.020999 -0.000564 0.000960 0.000461 16 H 0.001083 -0.000016 -0.010541 -0.000293 -0.000564 0.000187 7 8 9 10 11 12 1 C -0.049732 -0.044492 -0.052675 0.000011 -0.055812 0.001082 2 H 0.002275 -0.002380 0.000010 0.000004 0.000217 -0.000016 3 C 0.000554 0.003387 -0.055796 0.000217 -0.018434 0.000187 4 H -0.000042 -0.000062 0.001083 -0.000016 0.000187 0.000000 5 H 0.001856 -0.000042 -0.006392 0.000399 0.000461 -0.000011 6 C 0.397078 0.387650 -0.055842 0.000217 0.093447 -0.010530 7 H 0.474414 -0.024075 -0.006387 0.000399 -0.021006 -0.000562 8 H -0.024075 0.471764 0.001083 -0.000016 -0.010552 -0.000291 9 C -0.006387 0.001083 5.303680 0.407688 0.438394 -0.044489 10 H 0.000399 -0.000016 0.407688 0.468779 -0.042399 -0.002382 11 C -0.021006 -0.010552 0.438394 -0.042399 5.373089 0.387642 12 H -0.000562 -0.000291 -0.044489 -0.002382 0.387642 0.471810 13 H 0.000959 -0.000563 -0.049693 0.002274 0.397056 -0.024106 14 C 0.000461 0.000187 0.438534 -0.042387 -0.112837 0.003386 15 H -0.000005 -0.000011 -0.049728 0.002275 0.000550 -0.000042 16 H -0.000011 0.000000 -0.044476 -0.002378 0.003385 -0.000062 13 14 15 16 1 C -0.006381 -0.055826 -0.006387 0.001083 2 H 0.000398 0.000216 0.000398 -0.000016 3 C 0.000461 0.093177 -0.020999 -0.010541 4 H -0.000011 -0.010550 -0.000564 -0.000293 5 H -0.000005 -0.021016 0.000960 -0.000564 6 C -0.021011 -0.018450 0.000461 0.000187 7 H 0.000959 0.000461 -0.000005 -0.000011 8 H -0.000563 0.000187 -0.000011 0.000000 9 C -0.049693 0.438534 -0.049728 -0.044476 10 H 0.002274 -0.042387 0.002275 -0.002378 11 C 0.397056 -0.112837 0.000550 0.003385 12 H -0.024106 0.003386 -0.000042 -0.000062 13 H 0.474445 0.000550 0.001854 -0.000042 14 C 0.000550 5.373268 0.397081 0.387640 15 H 0.001854 0.397081 0.474389 -0.024082 16 H -0.000042 0.387640 -0.024082 0.471757 Mulliken charges: 1 1 C -0.225017 2 H 0.207323 3 C -0.433415 4 H 0.218446 5 H 0.223870 6 C -0.433401 7 H 0.223826 8 H 0.218413 9 C -0.224994 10 H 0.207314 11 C -0.433388 12 H 0.218383 13 H 0.223813 14 C -0.433435 15 H 0.223849 16 H 0.218413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017694 3 C 0.008900 6 C 0.008838 9 C -0.017680 11 C 0.008809 14 C 0.008827 Electronic spatial extent (au): = 569.8752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0005 Z= -0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3758 YY= -35.6420 ZZ= -36.8765 XY= -0.0119 XZ= 2.0249 YZ= 0.0032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4111 YY= 3.3228 ZZ= 2.0883 XY= -0.0119 XZ= 2.0249 YZ= 0.0032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 0.0060 ZZZ= 0.0007 XYY= 0.0021 XXY= -0.0063 XXZ= -0.0013 XZZ= -0.0004 YZZ= 0.0002 YYZ= -0.0035 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6356 YYYY= -308.2211 ZZZZ= -86.4985 XXXY= -0.0816 XXXZ= 13.2285 YYYX= -0.0272 YYYZ= 0.0180 ZZZX= 2.6555 ZZZY= 0.0044 XXYY= -111.4690 XXZZ= -73.4643 YYZZ= -68.8266 XXYZ= 0.0059 YYXZ= 4.0242 ZZXY= -0.0020 N-N= 2.317614009276D+02 E-N=-1.001863566498D+03 KE= 2.312267953313D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RHF|3-21G|C6H10|YQ711|29-Nov-2013|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Car d Required||0,1|C,-0.4344125969,-0.7722390516,0.1325986068|H,0.2828136 667,-1.4979758094,0.4736820759|C,-0.0783717436,0.0557500757,-0.9245606 019|H,0.7473990402,-0.2270504461,-1.5537391372|H,-0.8480969697,0.60162 39715,-1.4378976135|C,-1.4654113613,-0.4143325692,0.9922906527|H,-2.31 77916225,0.1032074989,0.5928183902|H,-1.6973482777,-1.0560533083,1.824 2454605|C,-0.3130157572,1.9997581071,0.9005988014|H,-1.0304655863,2.72 53008352,0.5595419783|C,-0.6690834412,1.1716618755,1.9578023143|H,-1.4 943186316,1.4551816277,2.5873987012|H,0.1005507872,0.6259944649,2.4715 719743|C,0.7179715951,1.6419326021,0.0408756779|H,1.5703108807,1.12430 78109,0.4402709509|H,0.949884398,2.283481375,-0.7912409518||Version=EM 64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=9.857e-009|RMSF=2.359e-0 05|Dipole=0.0001456,0.000058,-0.0001189|Quadrupole=1.1591298,-2.006798 7,0.8476689,-1.8807812,-1.409666,-2.4589327|PG=C01 [X(C6H10)]||@ THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 12:55:47 2013. 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: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\optimised guess chair.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4344125969,-0.7722390516,0.1325986068 H,0,0.2828136667,-1.4979758094,0.4736820759 C,0,-0.0783717436,0.0557500757,-0.9245606019 H,0,0.7473990402,-0.2270504461,-1.5537391372 H,0,-0.8480969697,0.6016239715,-1.4378976135 C,0,-1.4654113613,-0.4143325692,0.9922906527 H,0,-2.3177916225,0.1032074989,0.5928183902 H,0,-1.6973482777,-1.0560533083,1.8242454605 C,0,-0.3130157572,1.9997581071,0.9005988014 H,0,-1.0304655863,2.7253008352,0.5595419783 C,0,-0.6690834412,1.1716618755,1.9578023143 H,0,-1.4943186316,1.4551816277,2.5873987012 H,0,0.1005507872,0.6259944649,2.4715719743 C,0,0.7179715951,1.6419326021,0.0408756779 H,0,1.5703108807,1.1243078109,0.4402709509 H,0,0.949884398,2.283481375,-0.7912409518 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,15) 2.3922 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,13) 2.3922 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1937 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1859 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5002 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0138 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.873 calculate D2E/DX2 analytically ! ! A6 A(1,3,15) 90.4984 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8309 calculate D2E/DX2 analytically ! ! A8 A(4,3,15) 85.5319 calculate D2E/DX2 analytically ! ! A9 A(5,3,15) 122.6482 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8715 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.998 calculate D2E/DX2 analytically ! ! A12 A(1,6,13) 90.5096 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8172 calculate D2E/DX2 analytically ! ! A14 A(7,6,13) 122.6734 calculate D2E/DX2 analytically ! ! A15 A(8,6,13) 85.5461 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1826 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1904 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5022 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 118.9965 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 118.8861 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 113.7948 calculate D2E/DX2 analytically ! ! A22 A(6,13,11) 57.0561 calculate D2E/DX2 analytically ! ! A23 A(9,14,15) 118.8719 calculate D2E/DX2 analytically ! ! A24 A(9,14,16) 119.0087 calculate D2E/DX2 analytically ! ! A25 A(15,14,16) 113.8171 calculate D2E/DX2 analytically ! ! A26 A(3,15,14) 57.0627 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0791 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5323 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,15) -67.0873 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7552 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.7916 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,15) 92.5888 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -164.504 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -18.1121 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,13) 67.0773 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 35.8183 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.7898 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,13) -92.6003 calculate D2E/DX2 analytically ! ! D13 D(1,3,15,14) -116.2745 calculate D2E/DX2 analytically ! ! D14 D(4,3,15,14) 124.6581 calculate D2E/DX2 analytically ! ! D15 D(5,3,15,14) 9.111 calculate D2E/DX2 analytically ! ! D16 D(1,6,13,11) 116.2698 calculate D2E/DX2 analytically ! ! D17 D(7,6,13,11) -9.1345 calculate D2E/DX2 analytically ! ! D18 D(8,6,13,11) -124.6802 calculate D2E/DX2 analytically ! ! D19 D(10,9,11,12) -18.1505 calculate D2E/DX2 analytically ! ! D20 D(10,9,11,13) -164.5182 calculate D2E/DX2 analytically ! ! D21 D(14,9,11,12) -177.8133 calculate D2E/DX2 analytically ! ! D22 D(14,9,11,13) 35.8191 calculate D2E/DX2 analytically ! ! D23 D(10,9,14,15) 164.5266 calculate D2E/DX2 analytically ! ! D24 D(10,9,14,16) 18.1147 calculate D2E/DX2 analytically ! ! D25 D(11,9,14,15) -35.8122 calculate D2E/DX2 analytically ! ! D26 D(11,9,14,16) 177.7759 calculate D2E/DX2 analytically ! ! D27 D(9,11,13,6) -107.3506 calculate D2E/DX2 analytically ! ! D28 D(12,11,13,6) 104.6169 calculate D2E/DX2 analytically ! ! D29 D(9,14,15,3) 107.3525 calculate D2E/DX2 analytically ! ! D30 D(16,14,15,3) -104.5754 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434413 -0.772239 0.132599 2 1 0 0.282814 -1.497976 0.473682 3 6 0 -0.078372 0.055750 -0.924561 4 1 0 0.747399 -0.227050 -1.553739 5 1 0 -0.848097 0.601624 -1.437898 6 6 0 -1.465411 -0.414333 0.992291 7 1 0 -2.317792 0.103207 0.592818 8 1 0 -1.697348 -1.056053 1.824245 9 6 0 -0.313016 1.999758 0.900599 10 1 0 -1.030466 2.725301 0.559542 11 6 0 -0.669083 1.171662 1.957802 12 1 0 -1.494319 1.455182 2.587399 13 1 0 0.100551 0.625994 2.471572 14 6 0 0.717972 1.641933 0.040876 15 1 0 1.570311 1.124308 0.440271 16 1 0 0.949884 2.283481 -0.791241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.389214 2.121226 0.000000 4 H 2.130175 2.437525 1.075983 0.000000 5 H 2.127227 3.056373 1.074230 1.801590 0.000000 6 C 1.389290 2.121209 2.412297 3.378442 2.705376 7 H 2.127281 3.056326 2.705493 3.756617 2.555823 8 H 2.130077 2.437285 3.378332 4.251449 3.756421 9 C 2.878981 3.573711 2.676832 3.479501 2.776627 10 H 3.573562 4.423589 3.199304 4.042665 2.921134 11 C 2.676787 3.199326 3.146779 4.036551 3.447864 12 H 3.480064 4.043159 4.036976 5.000423 4.165234 13 H 2.777056 2.921649 3.448320 4.165240 4.022994 14 C 2.676682 3.199329 2.020447 2.456982 2.391983 15 H 2.776773 2.921496 2.392224 2.545472 3.106350 16 H 3.479538 4.042825 2.457208 2.631573 2.545495 6 7 8 9 10 6 C 0.000000 7 H 1.074234 0.000000 8 H 1.075987 1.801457 0.000000 9 C 2.676613 2.776825 3.479581 0.000000 10 H 3.199023 2.921248 4.042629 1.075856 0.000000 11 C 2.020329 2.392282 2.457210 1.389319 2.121208 12 H 2.457700 2.546427 2.632475 2.130102 2.437327 13 H 2.392236 3.106670 2.545733 2.127492 3.056492 14 C 3.146518 3.447923 4.036497 1.389280 2.121258 15 H 3.447862 4.022842 4.164968 2.127260 3.056377 16 H 4.036439 4.164964 5.000110 2.130197 2.437541 11 12 13 14 15 11 C 0.000000 12 H 1.076006 0.000000 13 H 1.074267 1.801271 0.000000 14 C 2.412402 3.378444 2.705850 0.000000 15 H 2.705556 3.756540 2.556305 1.074213 0.000000 16 H 3.378526 4.251519 3.756937 1.076005 1.801453 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 -1.412464 -0.001752 -0.277674 2 1 0 -1.804061 -0.002372 -1.279721 3 6 0 -0.978657 1.204956 0.256726 4 1 0 -1.303351 2.124158 -0.198664 5 1 0 -0.824248 1.276898 1.317364 6 6 0 -0.975413 -1.207339 0.256810 7 1 0 -0.821235 -1.278922 1.317509 8 1 0 -1.298260 -2.127287 -0.198397 9 6 0 1.412443 0.001780 0.277681 10 1 0 1.803829 0.002212 1.279820 11 6 0 0.978550 -1.205000 -0.256760 12 1 0 1.304157 -2.124085 0.198269 13 1 0 0.824470 -1.277298 -1.317458 14 6 0 0.975452 1.207400 -0.256750 15 1 0 0.821161 1.279004 -1.317411 16 1 0 1.298078 2.127429 0.198491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906756 4.0338962 2.4717318 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 231.7614009276 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: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\optimised guess chair.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) = -231.619322382 A.U. after 1 cycles NFock= 1 Conv=0.19D-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= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.72D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.70D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 6.34D-10 5.92D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.67D-11 2.77D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.32D-12 5.00D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.41D-14 7.54D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 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= 6.97D-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= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-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 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.90D-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= 2.78D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03225 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65469 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50791 -0.50752 -0.50297 Alpha occ. eigenvalues -- -0.47904 -0.33713 -0.28106 Alpha virt. eigenvalues -- 0.14412 0.20679 0.28003 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34109 0.37755 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38823 0.41867 0.53024 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57356 0.87998 0.88842 0.89369 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98265 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07493 1.09166 1.12126 1.14701 1.20024 Alpha virt. eigenvalues -- 1.26124 1.28951 1.29573 1.31545 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40633 1.41954 1.43381 Alpha virt. eigenvalues -- 1.45970 1.48855 1.61260 1.62735 1.67684 Alpha virt. eigenvalues -- 1.77710 1.95845 2.00069 2.28235 2.30809 Alpha virt. eigenvalues -- 2.75408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303783 0.407692 0.438505 -0.044478 -0.049737 0.438381 2 H 0.407692 0.468745 -0.042379 -0.002376 0.002274 -0.042385 3 C 0.438505 -0.042379 5.373196 0.387651 0.397093 -0.112862 4 H -0.044478 -0.002376 0.387651 0.471700 -0.024060 0.003385 5 H -0.049737 0.002274 0.397093 -0.024060 0.474359 0.000555 6 C 0.438381 -0.042385 -0.112862 0.003385 0.000555 5.373120 7 H -0.049732 0.002275 0.000554 -0.000042 0.001856 0.397078 8 H -0.044492 -0.002380 0.003387 -0.000062 -0.000042 0.387650 9 C -0.052675 0.000010 -0.055796 0.001083 -0.006392 -0.055842 10 H 0.000011 0.000004 0.000217 -0.000016 0.000399 0.000217 11 C -0.055812 0.000217 -0.018434 0.000187 0.000461 0.093447 12 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010530 13 H -0.006381 0.000398 0.000461 -0.000011 -0.000005 -0.021011 14 C -0.055826 0.000216 0.093177 -0.010550 -0.021016 -0.018450 15 H -0.006387 0.000398 -0.020999 -0.000564 0.000960 0.000461 16 H 0.001083 -0.000016 -0.010541 -0.000293 -0.000564 0.000187 7 8 9 10 11 12 1 C -0.049732 -0.044492 -0.052675 0.000011 -0.055812 0.001082 2 H 0.002275 -0.002380 0.000010 0.000004 0.000217 -0.000016 3 C 0.000554 0.003387 -0.055796 0.000217 -0.018434 0.000187 4 H -0.000042 -0.000062 0.001083 -0.000016 0.000187 0.000000 5 H 0.001856 -0.000042 -0.006392 0.000399 0.000461 -0.000011 6 C 0.397078 0.387650 -0.055842 0.000217 0.093447 -0.010530 7 H 0.474414 -0.024075 -0.006387 0.000399 -0.021006 -0.000562 8 H -0.024075 0.471764 0.001083 -0.000016 -0.010552 -0.000291 9 C -0.006387 0.001083 5.303680 0.407688 0.438394 -0.044489 10 H 0.000399 -0.000016 0.407688 0.468779 -0.042399 -0.002382 11 C -0.021006 -0.010552 0.438394 -0.042399 5.373089 0.387642 12 H -0.000562 -0.000291 -0.044489 -0.002382 0.387642 0.471810 13 H 0.000959 -0.000563 -0.049693 0.002274 0.397056 -0.024106 14 C 0.000461 0.000187 0.438534 -0.042387 -0.112837 0.003386 15 H -0.000005 -0.000011 -0.049728 0.002275 0.000550 -0.000042 16 H -0.000011 0.000000 -0.044476 -0.002378 0.003385 -0.000062 13 14 15 16 1 C -0.006381 -0.055826 -0.006387 0.001083 2 H 0.000398 0.000216 0.000398 -0.000016 3 C 0.000461 0.093177 -0.020999 -0.010541 4 H -0.000011 -0.010550 -0.000564 -0.000293 5 H -0.000005 -0.021016 0.000960 -0.000564 6 C -0.021011 -0.018450 0.000461 0.000187 7 H 0.000959 0.000461 -0.000005 -0.000011 8 H -0.000563 0.000187 -0.000011 0.000000 9 C -0.049693 0.438534 -0.049728 -0.044476 10 H 0.002274 -0.042387 0.002275 -0.002378 11 C 0.397056 -0.112837 0.000550 0.003385 12 H -0.024106 0.003386 -0.000042 -0.000062 13 H 0.474445 0.000550 0.001854 -0.000042 14 C 0.000550 5.373268 0.397081 0.387640 15 H 0.001854 0.397081 0.474389 -0.024082 16 H -0.000042 0.387640 -0.024082 0.471757 Mulliken charges: 1 1 C -0.225017 2 H 0.207323 3 C -0.433415 4 H 0.218446 5 H 0.223870 6 C -0.433401 7 H 0.223826 8 H 0.218413 9 C -0.224994 10 H 0.207314 11 C -0.433388 12 H 0.218383 13 H 0.223813 14 C -0.433435 15 H 0.223849 16 H 0.218413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017694 3 C 0.008900 6 C 0.008838 9 C -0.017680 11 C 0.008809 14 C 0.008827 APT charges: 1 1 C -0.212541 2 H 0.027459 3 C 0.084247 4 H 0.018093 5 H -0.009685 6 C 0.084227 7 H -0.009744 8 H 0.018012 9 C -0.212500 10 H 0.027452 11 C 0.084318 12 H 0.017968 13 H -0.009769 14 C 0.084116 15 H -0.009717 16 H 0.018065 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185082 3 C 0.092654 6 C 0.092495 9 C -0.185048 11 C 0.092517 14 C 0.092464 Electronic spatial extent (au): = 569.8752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0005 Z= -0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3758 YY= -35.6420 ZZ= -36.8765 XY= -0.0119 XZ= 2.0249 YZ= 0.0032 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4111 YY= 3.3228 ZZ= 2.0883 XY= -0.0119 XZ= 2.0249 YZ= 0.0032 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 0.0060 ZZZ= 0.0007 XYY= 0.0021 XXY= -0.0063 XXZ= -0.0013 XZZ= -0.0004 YZZ= 0.0002 YYZ= -0.0035 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6356 YYYY= -308.2211 ZZZZ= -86.4985 XXXY= -0.0816 XXXZ= 13.2285 YYYX= -0.0272 YYYZ= 0.0180 ZZZX= 2.6555 ZZZY= 0.0044 XXYY= -111.4690 XXZZ= -73.4643 YYZZ= -68.8266 XXYZ= 0.0059 YYXZ= 4.0242 ZZXY= -0.0020 N-N= 2.317614009276D+02 E-N=-1.001863566666D+03 KE= 2.312267953891D+02 Exact polarizability: 64.162 -0.012 70.938 5.805 0.009 49.765 Approx polarizability: 63.872 -0.010 69.188 7.401 0.011 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 --- -817.9731 -2.9813 -0.9824 -0.0006 -0.0005 -0.0005 Low frequencies --- 2.6929 209.5681 395.9968 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0516017 2.5587028 0.4529773 Diagonal vibrational hyperpolarizability: -0.0194155 -0.0148166 -0.0021425 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 -- -817.9731 209.5680 395.9968 Red. masses -- 9.8869 2.2189 6.7627 Frc consts -- 3.8975 0.0574 0.6248 IR Inten -- 5.8730 1.5748 0.0000 Raman Activ -- 0.0001 0.0000 16.9009 Depolar (P) -- 0.2878 0.6796 0.3843 Depolar (U) -- 0.4469 0.8093 0.5552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 3 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 4 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 5 1 -0.20 0.04 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 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 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 13 1 -0.20 0.04 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 14 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 15 1 0.20 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 -- 419.1975 422.0089 497.0712 Red. masses -- 4.3764 1.9980 1.8038 Frc consts -- 0.4531 0.2096 0.2626 IR Inten -- 0.0000 6.3554 0.0000 Raman Activ -- 17.2130 0.0000 3.8761 Depolar (P) -- 0.7500 0.6997 0.5426 Depolar (U) -- 0.8571 0.8233 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 3 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 4 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 5 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 7 1 0.26 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 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 13 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.26 -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 -- 528.1006 574.8540 876.1152 Red. masses -- 1.5774 2.6373 1.6016 Frc consts -- 0.2592 0.5135 0.7243 IR Inten -- 1.2913 0.0000 170.8819 Raman Activ -- 0.0000 36.2141 0.0591 Depolar (P) -- 0.7303 0.7495 0.7200 Depolar (U) -- 0.8441 0.8568 0.8372 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 0.14 0.00 -0.01 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.29 0.00 0.16 3 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 4 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.33 -0.03 0.10 5 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.13 -0.03 -0.03 6 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 7 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.13 0.03 -0.03 8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.33 0.03 0.10 9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.16 0.00 -0.02 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.36 0.00 0.19 11 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.03 -0.01 12 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.39 -0.03 0.13 13 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.15 -0.04 -0.03 14 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.03 -0.01 15 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.15 0.04 -0.03 16 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.39 0.03 0.13 10 11 12 A A A Frequencies -- 876.6294 905.2050 909.6393 Red. masses -- 1.3923 1.1815 1.1447 Frc consts -- 0.6304 0.5704 0.5581 IR Inten -- 1.0423 30.2600 0.0019 Raman Activ -- 9.6927 0.0001 0.7421 Depolar (P) -- 0.7220 0.7184 0.7500 Depolar (U) -- 0.8385 0.8361 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 0.44 0.00 -0.17 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 4 1 0.33 -0.02 -0.16 -0.42 -0.02 0.17 -0.21 0.11 0.26 5 1 -0.15 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 6 6 0.01 0.04 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 7 1 -0.15 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 8 1 0.33 0.02 -0.16 0.42 -0.02 -0.16 0.21 0.11 -0.26 9 6 0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 10 1 -0.39 0.00 0.15 0.00 -0.11 0.00 0.00 0.06 0.00 11 6 0.00 0.03 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 12 1 -0.28 0.02 0.15 -0.42 -0.02 0.17 0.20 -0.11 -0.25 13 1 0.13 -0.05 -0.03 -0.18 -0.03 0.05 -0.29 0.19 0.07 14 6 0.00 -0.03 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 15 1 0.13 0.05 -0.03 0.18 -0.03 -0.05 0.29 0.20 -0.07 16 1 -0.28 -0.02 0.15 0.42 -0.02 -0.17 -0.20 -0.11 0.25 13 14 15 A A A Frequencies -- 1019.1719 1087.1140 1097.1064 Red. masses -- 1.2973 1.9470 1.2733 Frc consts -- 0.7940 1.3557 0.9030 IR Inten -- 3.4659 0.0004 38.4024 Raman Activ -- 0.0000 36.4703 0.0005 Depolar (P) -- 0.3136 0.1282 0.1903 Depolar (U) -- 0.4774 0.2272 0.3198 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 0.18 0.42 0.00 -0.16 3 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 4 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.11 0.14 0.21 5 1 -0.24 0.29 0.10 0.03 0.09 -0.01 0.24 -0.08 -0.05 6 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 7 1 0.24 0.29 -0.10 0.03 -0.09 -0.01 0.25 0.08 -0.05 8 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 -0.12 -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 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 13 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 14 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 15 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.24 0.08 -0.05 16 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.11 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.4198 1135.3630 1137.3300 Red. masses -- 1.0524 1.7028 1.0261 Frc consts -- 0.7604 1.2932 0.7820 IR Inten -- 0.0005 4.3072 2.7760 Raman Activ -- 3.5592 0.0000 0.0000 Depolar (P) -- 0.7500 0.3341 0.4517 Depolar (U) -- 0.8571 0.5009 0.6223 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 3 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 4 1 0.26 0.16 0.10 0.31 0.26 0.09 0.24 0.12 0.06 5 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 6 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 7 1 0.23 -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 -0.27 0.10 -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 1 -0.26 -0.16 -0.10 0.31 0.27 0.09 0.24 0.12 0.06 13 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 15 1 -0.23 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 -- 1164.9464 1222.0244 1247.3817 Red. masses -- 1.2574 1.1708 1.2330 Frc consts -- 1.0054 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0002 Raman Activ -- 20.9971 12.6082 7.7145 Depolar (P) -- 0.6650 0.0865 0.7500 Depolar (U) -- 0.7988 0.1592 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.07 -0.09 5 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 6 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 7 1 -0.16 0.00 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 8 1 -0.40 0.20 0.00 0.03 -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 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.07 0.09 13 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 14 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 15 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 16 1 0.40 -0.20 0.00 -0.03 0.02 -0.01 0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.1671 1367.8484 1391.5127 Red. masses -- 1.3422 1.4596 1.8721 Frc consts -- 1.2698 1.6090 2.1358 IR Inten -- 6.1959 2.9472 0.0000 Raman Activ -- 0.0001 0.0000 23.8978 Depolar (P) -- 0.7074 0.5416 0.2108 Depolar (U) -- 0.8287 0.7027 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 5 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 6 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 0.40 -0.08 -0.06 0.20 -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 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 0.40 0.08 -0.07 -0.19 -0.19 -0.02 0.19 0.39 0.03 14 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 0.40 -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 -- 1411.8776 1414.3824 1575.2235 Red. masses -- 1.3656 1.9620 1.4007 Frc consts -- 1.6039 2.3125 2.0477 IR Inten -- 0.0002 1.1709 4.9086 Raman Activ -- 26.1142 0.0045 0.0000 Depolar (P) -- 0.7500 0.7299 0.3229 Depolar (U) -- 0.8571 0.8439 0.4882 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 0.01 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 4 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 5 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 6 6 -0.03 0.05 -0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 7 1 -0.08 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 0.05 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 -0.01 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 12 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 14 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 0.07 -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 -- 1605.9760 1677.7248 1679.4656 Red. masses -- 1.2441 1.4320 1.2231 Frc consts -- 1.8906 2.3749 2.0326 IR Inten -- 0.0000 0.2015 11.5178 Raman Activ -- 18.3098 0.0019 0.0197 Depolar (P) -- 0.7500 0.7242 0.7453 Depolar (U) -- 0.8571 0.8401 0.8541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 4 1 0.07 0.19 0.29 0.01 -0.08 -0.29 0.07 0.16 0.33 5 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 -0.08 0.34 -0.05 6 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 7 1 0.08 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 0.33 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 0.02 -0.01 -0.06 -0.03 12 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.28 0.07 0.15 0.31 13 1 0.08 -0.26 0.02 0.11 -0.33 0.03 -0.07 0.32 -0.04 14 6 0.00 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.05 -0.03 15 1 -0.08 -0.26 -0.02 -0.11 -0.35 -0.03 -0.07 -0.31 -0.04 16 1 0.07 -0.19 0.29 -0.01 -0.09 0.30 0.07 -0.14 0.31 31 32 33 A A A Frequencies -- 1680.7127 1731.9782 3299.1995 Red. masses -- 1.2185 2.5162 1.0604 Frc consts -- 2.0280 4.4471 6.8007 IR Inten -- 0.0120 0.0000 18.8954 Raman Activ -- 18.7333 3.3217 0.2751 Depolar (P) -- 0.7470 0.7500 0.6964 Depolar (U) -- 0.8552 0.8571 0.8210 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 0.10 0.00 0.26 3 6 0.01 0.05 0.03 0.02 0.12 0.03 0.00 -0.03 -0.01 4 1 -0.05 -0.14 -0.31 -0.03 -0.02 -0.22 -0.10 0.29 -0.15 5 1 0.07 -0.31 0.04 0.04 -0.32 0.06 0.04 0.01 0.23 6 6 0.01 -0.05 0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 7 1 0.07 0.32 0.04 -0.04 -0.32 -0.06 0.05 -0.01 0.27 8 1 -0.05 0.15 -0.32 0.03 -0.02 0.22 -0.11 -0.34 -0.17 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 -0.04 -0.02 -0.11 -0.03 0.01 -0.03 -0.01 12 1 0.06 0.16 0.34 0.03 0.02 0.22 -0.12 0.35 -0.18 13 1 -0.08 0.34 -0.05 -0.04 0.32 -0.06 0.05 0.01 0.28 14 6 -0.01 0.06 -0.04 0.02 -0.11 0.03 0.00 0.03 -0.01 15 1 -0.07 -0.33 -0.05 0.04 0.32 0.06 0.04 -0.01 0.23 16 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 -0.10 -0.30 -0.15 34 35 36 A A A Frequencies -- 3299.6997 3303.9964 3306.0639 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8396 6.8074 IR Inten -- 0.0969 0.0156 42.1521 Raman Activ -- 48.5186 148.8219 0.0409 Depolar (P) -- 0.7499 0.2694 0.4683 Depolar (U) -- 0.8571 0.4245 0.6379 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 0.01 0.00 0.02 0.14 0.00 0.36 0.00 0.00 -0.01 3 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 4 1 -0.12 0.34 -0.18 -0.10 0.29 -0.15 0.11 -0.32 0.17 5 1 0.06 0.01 0.34 0.04 0.01 0.22 -0.06 -0.02 -0.34 6 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 7 1 -0.05 0.01 -0.30 0.04 -0.01 0.24 0.06 -0.02 0.33 8 1 0.10 0.29 0.15 -0.11 -0.30 -0.16 -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 0.01 0.00 0.02 -0.14 0.00 -0.36 0.00 0.00 0.01 11 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 12 1 0.10 -0.30 0.16 0.10 -0.29 0.15 0.11 -0.30 0.16 13 1 -0.05 -0.01 -0.31 -0.04 -0.01 -0.23 -0.05 -0.02 -0.33 14 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 15 1 0.06 -0.01 0.34 -0.04 0.01 -0.22 0.06 -0.01 0.33 16 1 -0.12 -0.34 -0.18 0.10 0.29 0.15 -0.11 -0.31 -0.16 37 38 39 A A A Frequencies -- 3316.8845 3319.4746 3372.4923 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0506 7.0348 7.4692 IR Inten -- 26.5786 0.0072 6.2220 Raman Activ -- 0.0843 320.2050 0.0788 Depolar (P) -- 0.1309 0.1412 0.6316 Depolar (U) -- 0.2315 0.2474 0.7742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.23 0.00 0.57 0.21 0.00 0.53 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 4 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.28 0.14 5 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.27 0.06 0.03 0.35 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 -0.04 0.01 -0.21 -0.04 0.02 -0.27 -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 0.59 -0.21 0.00 -0.51 0.00 0.00 0.01 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.30 0.15 13 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 0.06 0.03 0.38 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 -0.06 0.03 -0.36 16 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1128 3378.5013 3383.0137 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4936 7.4891 7.4995 IR Inten -- 0.0257 0.0212 43.2706 Raman Activ -- 123.5509 94.2111 0.0985 Depolar (P) -- 0.6465 0.7450 0.6947 Depolar (U) -- 0.7853 0.8539 0.8198 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 0.15 0.01 0.00 0.03 -0.07 0.00 -0.16 3 6 -0.01 0.03 -0.05 0.01 -0.02 0.03 0.01 -0.02 0.04 4 1 0.11 -0.33 0.16 -0.07 0.22 -0.10 -0.09 0.28 -0.13 5 1 0.07 0.03 0.41 -0.04 -0.02 -0.30 -0.06 -0.03 -0.38 6 6 -0.01 -0.02 -0.03 -0.02 -0.03 -0.05 0.01 0.02 0.04 7 1 0.04 -0.02 0.25 0.07 -0.03 0.44 -0.06 0.03 -0.36 8 1 0.07 0.21 0.10 0.11 0.34 0.16 -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 -0.01 0.00 -0.03 -0.06 0.00 -0.16 11 6 0.01 -0.03 0.05 -0.01 0.02 -0.03 0.01 -0.02 0.04 12 1 -0.11 0.33 -0.16 0.08 -0.22 0.11 -0.09 0.25 -0.12 13 1 -0.07 -0.03 -0.41 0.04 0.02 0.30 -0.05 -0.03 -0.34 14 6 0.01 0.02 0.03 0.01 0.02 0.05 0.01 0.02 0.04 15 1 -0.05 0.02 -0.29 -0.06 0.03 -0.42 -0.06 0.03 -0.37 16 1 -0.08 -0.24 -0.12 -0.11 -0.32 -0.15 -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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13194 447.39407 730.15251 X 0.99990 -0.00079 0.01382 Y 0.00079 1.00000 0.00002 Z -0.01382 -0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19360 0.11862 Rotational constants (GHZ): 4.59068 4.03390 2.47173 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.4 (Joules/Mol) 95.77209 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.52 569.75 603.13 607.18 715.17 (Kelvin) 759.82 827.09 1260.53 1261.27 1302.39 1308.77 1466.36 1564.11 1578.49 1593.33 1633.53 1636.36 1676.10 1758.22 1794.70 1823.17 1968.03 2002.07 2031.37 2034.98 2266.39 2310.64 2413.87 2416.37 2418.17 2491.93 4746.81 4747.53 4753.71 4756.68 4772.25 4775.98 4852.26 4860.34 4860.90 4867.40 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813556D-57 -57.089612 -131.453690 Total V=0 0.129340D+14 13.111732 30.190879 Vib (Bot) 0.216982D-69 -69.663577 -160.406314 Vib (Bot) 1 0.947906D+00 -0.023235 -0.053500 Vib (Bot) 2 0.451410D+00 -0.345428 -0.795378 Vib (Bot) 3 0.419127D+00 -0.377654 -0.869581 Vib (Bot) 4 0.415440D+00 -0.381491 -0.878416 Vib (Bot) 5 0.331502D+00 -0.479514 -1.104123 Vib (Bot) 6 0.303374D+00 -0.518022 -1.192790 Vib (Bot) 7 0.266445D+00 -0.574393 -1.322589 Vib (V=0) 0.344959D+01 0.537768 1.238256 Vib (V=0) 1 0.157169D+01 0.196368 0.452153 Vib (V=0) 2 0.117363D+01 0.069530 0.160098 Vib (V=0) 3 0.115243D+01 0.061615 0.141874 Vib (V=0) 4 0.115007D+01 0.060724 0.139823 Vib (V=0) 5 0.109991D+01 0.041358 0.095229 Vib (V=0) 6 0.108484D+01 0.035365 0.081431 Vib (V=0) 7 0.106656D+01 0.027986 0.064441 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128283D+06 5.108167 11.761990 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027510 0.000005138 0.000004942 2 1 -0.000000248 -0.000012597 -0.000013723 3 6 -0.000007915 0.000007223 0.000010229 4 1 -0.000010013 -0.000005503 -0.000012143 5 1 0.000000021 -0.000018262 -0.000025536 6 6 -0.000023056 0.000013085 0.000035460 7 1 -0.000007473 0.000002964 -0.000001237 8 1 -0.000003744 0.000011508 0.000016734 9 6 0.000029635 -0.000042021 -0.000045182 10 1 0.000020599 0.000023236 0.000013828 11 6 0.000009581 -0.000012011 0.000033414 12 1 -0.000041258 -0.000036150 -0.000037084 13 1 0.000018878 0.000017958 -0.000037379 14 6 -0.000014595 0.000066581 0.000050925 15 1 0.000015418 -0.000008384 0.000008766 16 1 -0.000013339 -0.000012765 -0.000002014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066581 RMS 0.000023591 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056820 RMS 0.000018631 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 --- -0.13215 0.01099 0.01474 0.01703 0.02209 Eigenvalues --- 0.02487 0.02753 0.03016 0.03742 0.03816 Eigenvalues --- 0.05241 0.05390 0.05579 0.06677 0.08261 Eigenvalues --- 0.09643 0.09710 0.11135 0.11378 0.11596 Eigenvalues --- 0.12059 0.12837 0.14294 0.16018 0.17029 Eigenvalues --- 0.18890 0.21682 0.34555 0.38850 0.39033 Eigenvalues --- 0.39162 0.39319 0.39380 0.39474 0.39765 Eigenvalues --- 0.39787 0.41560 0.42070 0.47175 0.51616 Eigenvalues --- 0.54430 0.65488 Eigenvectors required to have negative eigenvalues: R9 R6 A22 A26 D27 1 0.29719 -0.29706 0.25099 -0.25088 0.24261 D29 R11 R12 R3 R2 1 0.24256 -0.18934 0.18929 -0.18686 0.18678 Angle between quadratic step and forces= 58.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023682 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R2 2.62523 0.00001 0.00000 0.00010 0.00010 2.62534 R3 2.62538 0.00004 0.00000 -0.00004 -0.00004 2.62534 R4 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R5 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R6 4.52065 0.00004 0.00000 0.00005 0.00005 4.52070 R7 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R8 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R9 4.52067 -0.00003 0.00000 0.00003 0.00003 4.52070 R10 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R11 2.62543 0.00001 0.00000 -0.00010 -0.00010 2.62534 R12 2.62536 -0.00006 0.00000 -0.00002 -0.00002 2.62534 R13 2.03336 0.00000 0.00000 -0.00003 -0.00003 2.03333 R14 2.03007 0.00000 0.00000 -0.00005 -0.00005 2.03002 R15 2.02997 0.00000 0.00000 0.00005 0.00005 2.03002 R16 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 A1 2.06287 -0.00001 0.00000 -0.00004 -0.00004 2.06283 A2 2.06273 0.00000 0.00000 0.00010 0.00010 2.06283 A3 2.10313 0.00001 0.00000 0.00002 0.00002 2.10314 A4 2.07718 0.00000 0.00000 -0.00011 -0.00011 2.07707 A5 2.07472 0.00000 0.00000 0.00002 0.00002 2.07474 A6 1.57950 -0.00002 0.00000 0.00004 0.00004 1.57954 A7 1.98672 -0.00001 0.00000 -0.00021 -0.00021 1.98651 A8 1.49281 0.00001 0.00000 0.00016 0.00016 1.49297 A9 2.14061 0.00002 0.00000 0.00030 0.00030 2.14092 A10 2.07470 0.00001 0.00000 0.00005 0.00005 2.07474 A11 2.07691 0.00000 0.00000 0.00017 0.00017 2.07707 A12 1.57969 -0.00002 0.00000 -0.00015 -0.00015 1.57954 A13 1.98649 -0.00001 0.00000 0.00003 0.00003 1.98651 A14 2.14105 0.00001 0.00000 -0.00014 -0.00014 2.14092 A15 1.49306 0.00000 0.00000 -0.00009 -0.00009 1.49297 A16 2.06268 0.00001 0.00000 0.00015 0.00015 2.06283 A17 2.06281 -0.00001 0.00000 0.00002 0.00002 2.06283 A18 2.10316 0.00000 0.00000 -0.00002 -0.00002 2.10314 A19 2.07688 0.00001 0.00000 0.00019 0.00019 2.07707 A20 2.07495 -0.00004 0.00000 -0.00021 -0.00021 2.07474 A21 1.98609 0.00003 0.00000 0.00042 0.00042 1.98651 A22 0.99582 -0.00004 0.00000 0.00008 0.00008 0.99590 A23 2.07471 0.00001 0.00000 0.00004 0.00004 2.07474 A24 2.07709 0.00000 0.00000 -0.00002 -0.00002 2.07707 A25 1.98648 0.00000 0.00000 0.00003 0.00003 1.98651 A26 0.99593 0.00001 0.00000 -0.00003 -0.00003 0.99590 D1 0.31554 0.00000 0.00000 0.00002 0.00002 0.31556 D2 2.87163 -0.00002 0.00000 -0.00059 -0.00059 2.87103 D3 -1.17089 -0.00001 0.00000 -0.00019 -0.00019 -1.17108 D4 3.10241 0.00001 0.00000 0.00027 0.00027 3.10268 D5 -0.62468 -0.00001 0.00000 -0.00035 -0.00035 -0.62503 D6 1.61598 0.00000 0.00000 0.00006 0.00006 1.61604 D7 -2.87114 0.00000 0.00000 0.00010 0.00010 -2.87103 D8 -0.31612 0.00001 0.00000 0.00055 0.00055 -0.31556 D9 1.17072 0.00000 0.00000 0.00036 0.00036 1.17108 D10 0.62515 0.00000 0.00000 -0.00012 -0.00012 0.62503 D11 -3.10302 0.00001 0.00000 0.00033 0.00033 -3.10268 D12 -1.61618 0.00000 0.00000 0.00014 0.00014 -1.61604 D13 -2.02937 0.00001 0.00000 -0.00003 -0.00003 -2.02941 D14 2.17569 0.00001 0.00000 0.00008 0.00008 2.17578 D15 0.15902 0.00001 0.00000 0.00017 0.00017 0.15918 D16 2.02929 0.00001 0.00000 0.00012 0.00012 2.02941 D17 -0.15943 0.00001 0.00000 0.00024 0.00024 -0.15918 D18 -2.17608 0.00002 0.00000 0.00030 0.00030 -2.17578 D19 -0.31679 0.00003 0.00000 0.00122 0.00122 -0.31556 D20 -2.87138 0.00002 0.00000 0.00035 0.00035 -2.87103 D21 -3.10343 0.00003 0.00000 0.00074 0.00074 -3.10268 D22 0.62516 0.00002 0.00000 -0.00013 -0.00013 0.62503 D23 2.87153 0.00001 0.00000 -0.00050 -0.00050 2.87103 D24 0.31616 -0.00002 0.00000 -0.00060 -0.00060 0.31556 D25 -0.62504 0.00002 0.00000 0.00001 0.00001 -0.62503 D26 3.10277 -0.00001 0.00000 -0.00009 -0.00009 3.10268 D27 -1.87362 -0.00005 0.00000 0.00000 0.00000 -1.87362 D28 1.82591 -0.00005 0.00000 -0.00077 -0.00077 1.82514 D29 1.87366 -0.00003 0.00000 -0.00003 -0.00003 1.87362 D30 -1.82518 0.00000 0.00000 0.00005 0.00005 -1.82514 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000907 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-9.599746D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,15) 2.3922 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,13) 2.3922 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1937 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1859 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5002 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0138 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.873 -DE/DX = 0.0 ! ! A6 A(1,3,15) 90.4984 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8309 -DE/DX = 0.0 ! ! A8 A(4,3,15) 85.5319 -DE/DX = 0.0 ! ! A9 A(5,3,15) 122.6482 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8715 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.998 -DE/DX = 0.0 ! ! A12 A(1,6,13) 90.5096 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8172 -DE/DX = 0.0 ! ! A14 A(7,6,13) 122.6734 -DE/DX = 0.0 ! ! A15 A(8,6,13) 85.5461 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1826 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1904 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5022 -DE/DX = 0.0 ! ! A19 A(9,11,12) 118.9965 -DE/DX = 0.0 ! ! A20 A(9,11,13) 118.8861 -DE/DX = 0.0 ! ! A21 A(12,11,13) 113.7948 -DE/DX = 0.0 ! ! A22 A(6,13,11) 57.0561 -DE/DX = 0.0 ! ! A23 A(9,14,15) 118.8719 -DE/DX = 0.0 ! ! A24 A(9,14,16) 119.0087 -DE/DX = 0.0 ! ! A25 A(15,14,16) 113.8171 -DE/DX = 0.0 ! ! A26 A(3,15,14) 57.0627 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0791 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5323 -DE/DX = 0.0 ! ! D3 D(2,1,3,15) -67.0873 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7552 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.7916 -DE/DX = 0.0 ! ! D6 D(6,1,3,15) 92.5888 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.504 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.1121 -DE/DX = 0.0 ! ! D9 D(2,1,6,13) 67.0773 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.8183 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.7898 -DE/DX = 0.0 ! ! D12 D(3,1,6,13) -92.6003 -DE/DX = 0.0 ! ! D13 D(1,3,15,14) -116.2745 -DE/DX = 0.0 ! ! D14 D(4,3,15,14) 124.6581 -DE/DX = 0.0 ! ! D15 D(5,3,15,14) 9.111 -DE/DX = 0.0 ! ! D16 D(1,6,13,11) 116.2698 -DE/DX = 0.0 ! ! D17 D(7,6,13,11) -9.1345 -DE/DX = 0.0 ! ! D18 D(8,6,13,11) -124.6802 -DE/DX = 0.0 ! ! D19 D(10,9,11,12) -18.1505 -DE/DX = 0.0 ! ! D20 D(10,9,11,13) -164.5182 -DE/DX = 0.0 ! ! D21 D(14,9,11,12) -177.8133 -DE/DX = 0.0 ! ! D22 D(14,9,11,13) 35.8191 -DE/DX = 0.0 ! ! D23 D(10,9,14,15) 164.5266 -DE/DX = 0.0 ! ! D24 D(10,9,14,16) 18.1147 -DE/DX = 0.0 ! ! D25 D(11,9,14,15) -35.8122 -DE/DX = 0.0 ! ! D26 D(11,9,14,16) 177.7759 -DE/DX = 0.0 ! ! D27 D(9,11,13,6) -107.3506 -DE/DX = 0.0 ! ! D28 D(12,11,13,6) 104.6169 -DE/DX = -0.0001 ! ! D29 D(9,14,15,3) 107.3525 -DE/DX = 0.0 ! ! D30 D(16,14,15,3) -104.5754 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RHF|3-21G|C6H10|YQ711|29-Nov-2013| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-0.4344125969,-0.7722390516,0.1325986068|H,0.2 828136667,-1.4979758094,0.4736820759|C,-0.0783717436,0.0557500757,-0.9 245606019|H,0.7473990402,-0.2270504461,-1.5537391372|H,-0.8480969697,0 .6016239715,-1.4378976135|C,-1.4654113613,-0.4143325692,0.9922906527|H ,-2.3177916225,0.1032074989,0.5928183902|H,-1.6973482777,-1.0560533083 ,1.8242454605|C,-0.3130157572,1.9997581071,0.9005988014|H,-1.030465586 3,2.7253008352,0.5595419783|C,-0.6690834412,1.1716618755,1.9578023143| H,-1.4943186316,1.4551816277,2.5873987012|H,0.1005507872,0.6259944649, 2.4715719743|C,0.7179715951,1.6419326021,0.0408756779|H,1.5703108807,1 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AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 12:55:55 2013.