Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3244. 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 18-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and B oat\chair_ts_opt_hf_321g.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 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=2,75=-5,140=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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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 0.54085 -0.35341 -0.15466 C -0.57023 0.47923 -0.13676 H 1.53676 0.04365 -0.16952 H 0.43379 -1.42198 -0.15411 H -0.40209 1.54152 -0.13774 C -1.88379 0.0307 -0.11635 H -2.70862 0.71569 -0.10199 H -2.11181 -1.01878 -0.11401 C 0.54161 -0.9902 1.70973 C -0.7393 -1.52311 1.76818 H 1.41006 -1.61869 1.73199 H 0.69917 0.06982 1.64033 H -0.83613 -2.59208 1.83643 C -1.90317 -0.76694 1.74299 H -2.87046 -1.22729 1.78975 H -1.86755 0.30431 1.67537 Add virtual bond connecting atoms C9 and C1 Dist= 3.72D+00. Add virtual bond connecting atoms C9 and H4 Dist= 3.62D+00. Add virtual bond connecting atoms H12 and C1 Dist= 3.50D+00. Add virtual bond connecting atoms C14 and H8 Dist= 3.56D+00. Add virtual bond connecting atoms H16 and C6 Dist= 3.43D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3886 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0722 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.9701 calculate D2E/DX2 analytically ! ! R5 R(1,12) 1.851 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0755 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.3882 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.9162 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0723 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R11 R(6,16) 1.8126 calculate D2E/DX2 analytically ! ! R12 R(8,14) 1.8856 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.3886 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0722 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0755 calculate D2E/DX2 analytically ! ! R17 R(10,14) 1.3882 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0723 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.4207 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.123 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 100.4816 calculate D2E/DX2 analytically ! ! A4 A(2,1,12) 85.3437 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 117.4564 calculate D2E/DX2 analytically ! ! A6 A(3,1,9) 97.6112 calculate D2E/DX2 analytically ! ! A7 A(3,1,12) 81.3339 calculate D2E/DX2 analytically ! ! A8 A(4,1,12) 103.6237 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 117.8502 calculate D2E/DX2 analytically ! ! A10 A(1,2,6) 124.3046 calculate D2E/DX2 analytically ! ! A11 A(5,2,6) 117.8451 calculate D2E/DX2 analytically ! ! A12 A(2,6,7) 121.4452 calculate D2E/DX2 analytically ! ! A13 A(2,6,8) 121.1097 calculate D2E/DX2 analytically ! ! A14 A(2,6,16) 87.5518 calculate D2E/DX2 analytically ! ! A15 A(7,6,8) 117.4451 calculate D2E/DX2 analytically ! ! A16 A(7,6,16) 84.101 calculate D2E/DX2 analytically ! ! A17 A(8,6,16) 98.4679 calculate D2E/DX2 analytically ! ! A18 A(6,8,14) 81.2652 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 99.4117 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 102.0878 calculate D2E/DX2 analytically ! ! A21 A(4,9,10) 84.4085 calculate D2E/DX2 analytically ! ! A22 A(4,9,11) 86.1981 calculate D2E/DX2 analytically ! ! A23 A(4,9,12) 99.6607 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 121.4207 calculate D2E/DX2 analytically ! ! A25 A(10,9,12) 121.123 calculate D2E/DX2 analytically ! ! A26 A(11,9,12) 117.4564 calculate D2E/DX2 analytically ! ! A27 A(9,10,13) 117.8502 calculate D2E/DX2 analytically ! ! A28 A(9,10,14) 124.3046 calculate D2E/DX2 analytically ! ! A29 A(13,10,14) 117.8451 calculate D2E/DX2 analytically ! ! A30 A(8,14,10) 92.1712 calculate D2E/DX2 analytically ! ! A31 A(8,14,15) 83.4421 calculate D2E/DX2 analytically ! ! A32 A(8,14,16) 94.2944 calculate D2E/DX2 analytically ! ! A33 A(10,14,15) 121.4452 calculate D2E/DX2 analytically ! ! A34 A(10,14,16) 121.1097 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 117.4451 calculate D2E/DX2 analytically ! ! A36 A(6,16,14) 84.9156 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -0.0292 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -179.9633 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 179.9694 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 0.0353 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) 105.6864 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) -74.2476 calculate D2E/DX2 analytically ! ! D7 D(12,1,2,5) 76.8557 calculate D2E/DX2 analytically ! ! D8 D(12,1,2,6) -103.0783 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,10) 56.2971 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,11) -178.5394 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,10) -179.6749 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,11) -54.5114 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,7) 179.9355 calculate D2E/DX2 analytically ! ! D14 D(1,2,6,8) -0.0428 calculate D2E/DX2 analytically ! ! D15 D(1,2,6,16) 98.3724 calculate D2E/DX2 analytically ! ! D16 D(5,2,6,7) 0.0014 calculate D2E/DX2 analytically ! ! D17 D(5,2,6,8) -179.9769 calculate D2E/DX2 analytically ! ! D18 D(5,2,6,16) -81.5616 calculate D2E/DX2 analytically ! ! D19 D(2,6,8,14) 86.2795 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,14) -93.6996 calculate D2E/DX2 analytically ! ! D21 D(16,6,8,14) -5.9787 calculate D2E/DX2 analytically ! ! D22 D(2,6,16,14) -110.6417 calculate D2E/DX2 analytically ! ! D23 D(7,6,16,14) 127.3963 calculate D2E/DX2 analytically ! ! D24 D(8,6,16,14) 10.455 calculate D2E/DX2 analytically ! ! D25 D(6,8,14,10) -111.3814 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,15) 127.21 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,16) 10.0416 calculate D2E/DX2 analytically ! ! D28 D(1,9,10,13) 110.4584 calculate D2E/DX2 analytically ! ! D29 D(1,9,10,14) -69.4757 calculate D2E/DX2 analytically ! ! D30 D(4,9,10,13) 82.0456 calculate D2E/DX2 analytically ! ! D31 D(4,9,10,14) -97.8884 calculate D2E/DX2 analytically ! ! D32 D(11,9,10,13) -0.0292 calculate D2E/DX2 analytically ! ! D33 D(11,9,10,14) -179.9633 calculate D2E/DX2 analytically ! ! D34 D(12,9,10,13) 179.9694 calculate D2E/DX2 analytically ! ! D35 D(12,9,10,14) 0.0353 calculate D2E/DX2 analytically ! ! D36 D(9,10,14,8) 96.2957 calculate D2E/DX2 analytically ! ! D37 D(9,10,14,15) 179.9355 calculate D2E/DX2 analytically ! ! D38 D(9,10,14,16) -0.0428 calculate D2E/DX2 analytically ! ! D39 D(13,10,14,8) -83.6383 calculate D2E/DX2 analytically ! ! D40 D(13,10,14,15) 0.0014 calculate D2E/DX2 analytically ! ! D41 D(13,10,14,16) -179.9769 calculate D2E/DX2 analytically ! ! D42 D(8,14,16,6) -5.8842 calculate D2E/DX2 analytically ! ! D43 D(10,14,16,6) 89.2617 calculate D2E/DX2 analytically ! ! D44 D(15,14,16,6) -90.7175 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540852 -0.353415 -0.154663 2 6 0 -0.570234 0.479234 -0.136756 3 1 0 1.536756 0.043651 -0.169521 4 1 0 0.433788 -1.421979 -0.154114 5 1 0 -0.402091 1.541523 -0.137741 6 6 0 -1.883785 0.030704 -0.116346 7 1 0 -2.708620 0.715688 -0.101986 8 1 0 -2.111807 -1.018778 -0.114006 9 6 0 0.541606 -0.990204 1.709727 10 6 0 -0.739304 -1.523111 1.768177 11 1 0 1.410060 -1.618693 1.731989 12 1 0 0.699166 0.069821 1.640331 13 1 0 -0.836128 -2.592082 1.836432 14 6 0 -1.903170 -0.766941 1.742990 15 1 0 -2.870462 -1.227288 1.789752 16 1 0 -1.867548 0.304306 1.675369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388574 0.000000 3 H 1.072243 2.151793 0.000000 4 H 1.073915 2.150110 1.834352 0.000000 5 H 2.116652 1.075514 2.450256 3.079173 0.000000 6 C 2.455175 1.388169 3.420979 2.735482 2.116235 7 H 3.421231 2.151700 4.298768 3.800929 2.450175 8 H 2.735135 2.149652 3.800506 2.577641 3.078771 9 C 1.970140 2.608627 2.364477 1.916236 3.273124 10 C 2.589267 2.768888 3.374887 2.254235 3.624668 11 H 2.432264 3.437305 2.528869 2.132883 4.094721 12 H 1.850999 2.221944 1.994444 2.348601 2.557384 13 H 3.297296 3.660211 4.074495 2.635166 4.601351 14 C 3.121752 2.619755 4.018438 3.080495 3.334575 15 H 4.022620 3.451768 4.987746 3.838566 4.180239 16 H 3.095482 2.235491 3.880831 3.409284 2.639249 6 7 8 9 10 6 C 0.000000 7 H 1.072269 0.000000 8 H 1.073970 1.834312 0.000000 9 C 3.203017 4.093451 3.219848 0.000000 10 C 2.697333 3.519650 2.383428 1.388574 0.000000 11 H 4.121440 5.077038 4.021336 1.072244 2.151793 12 H 3.123953 3.881471 3.487738 1.073915 2.150110 13 H 3.433647 4.266735 2.811912 2.116652 1.075514 14 C 2.023300 2.500175 1.885573 2.455175 1.388169 15 H 2.487828 2.716620 2.059934 3.421231 2.151700 16 H 1.812557 2.008887 2.238767 2.735135 2.149652 11 12 13 14 15 11 H 0.000000 12 H 1.834352 0.000000 13 H 2.450256 3.079173 0.000000 14 C 3.420979 2.735482 2.116235 0.000000 15 H 4.298768 3.800929 2.450175 1.072269 0.000000 16 H 3.800506 2.577641 3.078771 1.073970 1.834312 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 0.540099 -1.414017 0.341275 2 6 0 -0.711723 -1.158637 -0.202654 3 1 0 1.178800 -2.176312 -0.059567 4 1 0 0.905116 -0.853482 1.181428 5 1 0 -1.024421 -1.751292 -1.043910 6 6 0 -1.585632 -0.187780 0.267165 7 1 0 -2.542813 -0.028707 -0.189192 8 1 0 -1.326675 0.433883 1.103759 9 6 0 1.544740 0.144651 -0.324085 10 6 0 0.748156 1.162096 0.184241 11 1 0 2.528034 -0.040858 0.061175 12 1 0 1.197412 -0.487215 -1.119950 13 1 0 1.148376 1.762807 0.981550 14 6 0 -0.531349 1.454080 -0.268116 15 1 0 -1.107357 2.251248 0.159082 16 1 0 -0.982218 0.887562 -1.061328 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6281832 4.3023927 2.5012867 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 235.4696964594 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= 9.93D-03 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724766. 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) = -231.502465773 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 1.9998 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=4701154. 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= 6.26D-02 9.26D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-03 1.83D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.37D-05 1.68D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.58D-07 1.06D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.25D-09 8.02D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-11 6.54D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-14 3.73D-08. 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 -- -11.17447 -11.17173 -11.16904 -11.16678 -11.15643 Alpha occ. eigenvalues -- -11.15578 -1.12556 -1.02741 -0.99459 -0.86274 Alpha occ. eigenvalues -- -0.79416 -0.74281 -0.67194 -0.64422 -0.62832 Alpha occ. eigenvalues -- -0.59201 -0.55435 -0.52959 -0.52196 -0.51005 Alpha occ. eigenvalues -- -0.43984 -0.29710 -0.27697 Alpha virt. eigenvalues -- 0.14745 0.17027 0.27387 0.28374 0.29122 Alpha virt. eigenvalues -- 0.31335 0.31922 0.36418 0.36980 0.37606 Alpha virt. eigenvalues -- 0.38020 0.40064 0.41651 0.53496 0.54041 Alpha virt. eigenvalues -- 0.57730 0.58904 0.86278 0.90271 0.91157 Alpha virt. eigenvalues -- 0.93705 0.98075 1.00931 1.04111 1.06326 Alpha virt. eigenvalues -- 1.06812 1.06968 1.18064 1.20453 1.20991 Alpha virt. eigenvalues -- 1.24942 1.26886 1.29738 1.32852 1.33038 Alpha virt. eigenvalues -- 1.37477 1.37755 1.39308 1.42995 1.44158 Alpha virt. eigenvalues -- 1.47089 1.54553 1.69449 1.70019 1.70646 Alpha virt. eigenvalues -- 1.71302 1.98495 2.04716 2.15366 2.36135 Alpha virt. eigenvalues -- 2.38880 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.540374 0.415173 0.394012 0.408987 -0.039672 -0.095725 2 C 0.415173 5.402460 -0.045562 -0.045756 0.407356 0.449244 3 H 0.394012 -0.045562 0.451878 -0.017731 -0.001255 0.002388 4 H 0.408987 -0.045756 -0.017731 0.443322 0.001708 0.002139 5 H -0.039672 0.407356 -0.001255 0.001708 0.446079 -0.038495 6 C -0.095725 0.449244 0.002388 0.002139 -0.038495 5.514923 7 H 0.002289 -0.045992 -0.000039 -0.000024 -0.001266 0.393393 8 H 0.002585 -0.045337 -0.000039 0.001047 0.001657 0.408969 9 C 0.019486 -0.073397 -0.013973 -0.049408 0.000281 -0.010361 10 C -0.073312 -0.040617 0.002717 -0.024537 0.000082 -0.054673 11 H -0.009077 0.002496 -0.000595 -0.002507 -0.000022 0.000103 12 H -0.056932 -0.028536 -0.003996 0.003352 0.001074 0.000849 13 H 0.000271 -0.000068 -0.000029 0.000851 0.000001 0.000268 14 C -0.013286 -0.071692 0.000176 0.001067 0.000429 -0.022780 15 H 0.000135 0.002353 0.000000 -0.000005 -0.000022 -0.007007 16 H 0.000903 -0.029991 -0.000021 0.000089 0.000620 -0.050553 7 8 9 10 11 12 1 C 0.002289 0.002585 0.019486 -0.073312 -0.009077 -0.056932 2 C -0.045992 -0.045337 -0.073397 -0.040617 0.002496 -0.028536 3 H -0.000039 -0.000039 -0.013973 0.002717 -0.000595 -0.003996 4 H -0.000024 0.001047 -0.049408 -0.024537 -0.002507 0.003352 5 H -0.001266 0.001657 0.000281 0.000082 -0.000022 0.001074 6 C 0.393393 0.408969 -0.010361 -0.054673 0.000103 0.000849 7 H 0.451032 -0.018451 0.000065 0.001943 0.000000 -0.000003 8 H -0.018451 0.434536 0.000687 -0.019228 -0.000006 0.000056 9 C 0.000065 0.000687 5.525209 0.412380 0.393770 0.413603 10 C 0.001943 -0.019228 0.412380 5.367918 -0.045777 -0.046119 11 H 0.000000 -0.000006 0.393770 -0.045777 0.452065 -0.018933 12 H -0.000003 0.000056 0.413603 -0.046119 -0.018933 0.452920 13 H -0.000016 0.000444 -0.039542 0.407724 -0.001371 0.001713 14 C -0.008468 -0.041266 -0.094281 0.449977 0.002342 0.002303 15 H -0.000174 -0.003210 0.002299 -0.045578 -0.000037 -0.000030 16 H -0.003541 -0.000976 0.002809 -0.046511 -0.000037 0.001077 13 14 15 16 1 C 0.000271 -0.013286 0.000135 0.000903 2 C -0.000068 -0.071692 0.002353 -0.029991 3 H -0.000029 0.000176 0.000000 -0.000021 4 H 0.000851 0.001067 -0.000005 0.000089 5 H 0.000001 0.000429 -0.000022 0.000620 6 C 0.000268 -0.022780 -0.007007 -0.050553 7 H -0.000016 -0.008468 -0.000174 -0.003541 8 H 0.000444 -0.041266 -0.003210 -0.000976 9 C -0.039542 -0.094281 0.002299 0.002809 10 C 0.407724 0.449977 -0.045578 -0.046511 11 H -0.001371 0.002342 -0.000037 -0.000037 12 H 0.001713 0.002303 -0.000030 0.001077 13 H 0.446664 -0.038119 -0.001398 0.001684 14 C -0.038119 5.515824 0.393181 0.416049 15 H -0.001398 0.393181 0.455235 -0.019508 16 H 0.001684 0.416049 -0.019508 0.447986 Mulliken charges: 1 1 C -0.496209 2 C -0.252135 3 H 0.232069 4 H 0.277407 5 H 0.221444 6 C -0.492682 7 H 0.229249 8 H 0.278532 9 C -0.489628 10 C -0.246389 11 H 0.227585 12 H 0.277602 13 H 0.220922 14 C -0.491455 15 H 0.223767 16 H 0.279921 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013266 2 C -0.030692 6 C 0.015099 9 C 0.015560 10 C -0.025467 14 C 0.012233 APT charges: 1 1 C -0.839282 2 C -0.513319 3 H 0.532067 4 H 0.301818 5 H 0.514521 6 C -0.863710 7 H 0.555951 8 H 0.314064 9 C -0.836891 10 C -0.524157 11 H 0.550798 12 H 0.289013 13 H 0.524963 14 C -0.855656 15 H 0.548107 16 H 0.301714 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005396 2 C 0.001201 6 C 0.006305 9 C 0.002919 10 C 0.000806 14 C -0.005835 Electronic spatial extent (au): = 556.2029 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0390 Y= -0.0462 Z= 0.0884 Tot= 0.1071 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1438 YY= -41.8239 ZZ= -40.3135 XY= -4.2122 XZ= 3.1426 YZ= 5.2455 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6166 YY= -2.0635 ZZ= -0.5531 XY= -4.2122 XZ= 3.1426 YZ= 5.2455 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0969 YYY= 0.2601 ZZZ= 0.4439 XYY= 0.6419 XXY= 0.3769 XXZ= 0.0907 XZZ= -0.4507 YZZ= -0.2741 YYZ= 0.1412 XYZ= -0.0111 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.6579 YYYY= -346.6644 ZZZZ= -85.5769 XXXY= -13.9817 XXXZ= 16.1413 YYYX= -16.0353 YYYZ= 23.0889 ZZZX= 6.0543 ZZZY= 10.1021 XXYY= -113.7623 XXZZ= -74.4888 YYZZ= -73.5592 XXYZ= 7.6714 YYXZ= 2.7398 ZZXY= -1.4334 N-N= 2.354696964594D+02 E-N=-1.009068549060D+03 KE= 2.315399060565D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 75.079 -1.475 70.616 2.836 5.108 37.721 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 -0.009713206 -0.020677114 -0.001303596 2 6 -0.014188720 0.004354018 -0.060876730 3 1 -0.000773200 0.000374406 -0.010393387 4 1 0.005029042 0.008966924 -0.050932482 5 1 0.000055218 0.000782171 0.002412977 6 6 0.024962790 -0.011014260 -0.020746687 7 1 0.000535924 0.000337472 -0.002217947 8 1 -0.003714043 0.010662004 -0.045493576 9 6 -0.006220520 0.021629773 0.000167916 10 6 -0.015906505 0.002865835 0.050658288 11 1 -0.000405865 -0.000022869 0.004866457 12 1 0.005733115 -0.009032569 0.057308926 13 1 -0.000154710 -0.000752946 -0.002535146 14 6 0.020306960 0.002583811 0.021211600 15 1 0.000608001 -0.000704620 0.003281222 16 1 -0.006154280 -0.010352038 0.054592165 ------------------------------------------------------------------- Cartesian Forces: Max 0.060876730 RMS 0.021120610 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049663600 RMS 0.010714991 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07483 0.00281 0.01186 0.01280 0.01473 Eigenvalues --- 0.01796 0.02065 0.02302 0.02967 0.03140 Eigenvalues --- 0.03326 0.03451 0.03478 0.03964 0.04648 Eigenvalues --- 0.05952 0.06213 0.07897 0.08331 0.08886 Eigenvalues --- 0.09311 0.10613 0.11045 0.11532 0.15066 Eigenvalues --- 0.15277 0.16178 0.17152 0.31356 0.32821 Eigenvalues --- 0.33027 0.36379 0.38410 0.38489 0.39093 Eigenvalues --- 0.40153 0.40197 0.40295 0.40358 0.42642 Eigenvalues --- 0.49959 0.53517 Eigenvectors required to have negative eigenvalues: R4 A8 A23 A17 A36 1 -0.42959 0.22346 0.21831 -0.21717 0.21239 A18 A32 D35 D34 D3 1 0.20677 -0.20672 0.16532 0.15802 0.15724 RFO step: Lambda0=4.004976255D-03 Lambda=-7.32610781D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.425 Iteration 1 RMS(Cart)= 0.02632068 RMS(Int)= 0.00047893 Iteration 2 RMS(Cart)= 0.00044937 RMS(Int)= 0.00022307 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00022307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62402 -0.00179 0.00000 -0.01621 -0.01637 2.60765 R2 2.02625 -0.00044 0.00000 0.00031 0.00031 2.02655 R3 2.02940 -0.01598 0.00000 -0.01201 -0.01221 2.01719 R4 3.72303 0.02063 0.00000 0.08461 0.08478 3.80781 R5 3.49788 0.04018 0.00000 0.13399 0.13391 3.63179 R6 2.03243 0.00078 0.00000 0.00031 0.00031 2.03274 R7 2.62326 -0.01730 0.00000 -0.00191 -0.00177 2.62149 R8 3.62116 0.03522 0.00000 0.12134 0.12135 3.74251 R9 2.02629 -0.00023 0.00000 0.00004 0.00004 2.02634 R10 2.02951 -0.00907 0.00000 -0.01581 -0.01572 2.01379 R11 3.42524 0.04966 0.00000 0.14333 0.14327 3.56850 R12 3.56322 0.04353 0.00000 0.12778 0.12777 3.69099 R13 2.62402 0.00210 0.00000 -0.01438 -0.01453 2.60950 R14 2.02625 -0.00021 0.00000 0.00058 0.00058 2.02682 R15 2.02940 -0.01482 0.00000 -0.01213 -0.01232 2.01708 R16 2.03243 0.00060 0.00000 0.00027 0.00027 2.03270 R17 2.62326 -0.01853 0.00000 -0.00180 -0.00166 2.62160 R18 2.02629 -0.00010 0.00000 0.00011 0.00011 2.02641 R19 2.02951 -0.01014 0.00000 -0.01724 -0.01699 2.01252 A1 2.11919 -0.00258 0.00000 0.00071 0.00081 2.12000 A2 2.11399 0.00544 0.00000 0.00533 0.00497 2.11897 A3 1.75373 0.00267 0.00000 -0.00083 -0.00078 1.75295 A4 1.48953 0.00828 0.00000 0.01543 0.01527 1.50479 A5 2.05000 -0.00286 0.00000 -0.00604 -0.00636 2.04364 A6 1.70364 0.00320 0.00000 0.00606 0.00605 1.70969 A7 1.41954 0.00471 0.00000 0.00926 0.00923 1.42878 A8 1.80857 0.00195 0.00000 0.00624 0.00641 1.81498 A9 2.05687 0.00294 0.00000 0.00650 0.00650 2.06337 A10 2.16952 -0.00567 0.00000 -0.00943 -0.00981 2.15972 A11 2.05679 0.00272 0.00000 0.00291 0.00292 2.05970 A12 2.11962 -0.00255 0.00000 -0.00587 -0.00635 2.11326 A13 2.11376 0.00462 0.00000 0.01139 0.01073 2.12449 A14 1.52807 0.00654 0.00000 0.00923 0.00911 1.53718 A15 2.04980 -0.00207 0.00000 -0.00550 -0.00596 2.04385 A16 1.46784 0.00327 0.00000 -0.00405 -0.00389 1.46395 A17 1.71859 -0.00616 0.00000 0.04671 0.04634 1.76493 A18 1.41834 0.00529 0.00000 -0.04546 -0.04530 1.37304 A19 1.73506 0.00439 0.00000 0.00313 0.00321 1.73827 A20 1.78177 -0.00118 0.00000 -0.00264 -0.00267 1.77909 A21 1.47321 0.00975 0.00000 0.01908 0.01887 1.49207 A22 1.50444 0.00058 0.00000 -0.00019 -0.00020 1.50424 A23 1.73941 0.00375 0.00000 0.01281 0.01296 1.75237 A24 2.11919 -0.00307 0.00000 -0.00047 -0.00038 2.11881 A25 2.11399 0.00697 0.00000 0.00719 0.00681 2.12081 A26 2.05000 -0.00390 0.00000 -0.00672 -0.00703 2.04297 A27 2.05687 0.00181 0.00000 0.00446 0.00448 2.06136 A28 2.16952 -0.00352 0.00000 -0.00641 -0.00674 2.16279 A29 2.05679 0.00171 0.00000 0.00192 0.00195 2.05874 A30 1.60869 -0.00089 0.00000 -0.00635 -0.00652 1.60217 A31 1.45634 0.00566 0.00000 0.00303 0.00314 1.45948 A32 1.64575 -0.00261 0.00000 0.05266 0.05252 1.69827 A33 2.11962 -0.00214 0.00000 -0.00606 -0.00650 2.11312 A34 2.11376 0.00374 0.00000 0.01184 0.01154 2.12531 A35 2.04980 -0.00160 0.00000 -0.00576 -0.00646 2.04335 A36 1.48206 0.00322 0.00000 -0.05314 -0.05281 1.42924 D1 -0.00051 -0.00993 0.00000 -0.01815 -0.01820 -0.01871 D2 -3.14095 -0.00187 0.00000 0.01145 0.01137 -3.12958 D3 3.14106 0.00920 0.00000 0.01959 0.01957 -3.12256 D4 0.00062 0.01726 0.00000 0.04920 0.04914 0.04975 D5 1.84458 -0.00511 0.00000 -0.01103 -0.01101 1.83357 D6 -1.29587 0.00295 0.00000 0.01858 0.01856 -1.27730 D7 1.34139 0.00163 0.00000 0.00271 0.00244 1.34383 D8 -1.79906 0.00969 0.00000 0.03232 0.03201 -1.76705 D9 0.98257 0.00129 0.00000 -0.00949 -0.00988 0.97268 D10 -3.11610 -0.00078 0.00000 -0.00975 -0.01003 -3.12613 D11 -3.13592 0.00033 0.00000 -0.00708 -0.00735 3.13992 D12 -0.95140 -0.00174 0.00000 -0.00733 -0.00749 -0.95889 D13 3.14047 -0.00352 0.00000 -0.00160 -0.00153 3.13894 D14 -0.00075 -0.00876 0.00000 -0.06407 -0.06416 -0.06491 D15 1.71692 -0.01179 0.00000 -0.00337 -0.00340 1.71352 D16 0.00002 0.00455 0.00000 0.02800 0.02798 0.02801 D17 -3.14119 -0.00070 0.00000 -0.03447 -0.03465 3.10735 D18 -1.42352 -0.00373 0.00000 0.02623 0.02610 -1.39741 D19 1.50586 0.00513 0.00000 0.04545 0.04586 1.55172 D20 -1.63537 0.00009 0.00000 -0.01461 -0.01439 -1.64976 D21 -0.10435 0.00037 0.00000 0.00410 0.00391 -0.10043 D22 -1.93106 -0.00277 0.00000 -0.01421 -0.01470 -1.94577 D23 2.22349 0.00115 0.00000 -0.00736 -0.00736 2.21612 D24 0.18247 0.00263 0.00000 0.00055 0.00067 0.18315 D25 -1.94397 -0.00047 0.00000 -0.01451 -0.01468 -1.95865 D26 2.22023 0.00173 0.00000 -0.00904 -0.00877 2.21146 D27 0.17526 0.00296 0.00000 0.00146 0.00153 0.17679 D28 1.92786 -0.00804 0.00000 -0.01809 -0.01809 1.90977 D29 -1.21258 -0.00067 0.00000 0.00759 0.00753 -1.20504 D30 1.43197 -0.00106 0.00000 -0.00497 -0.00524 1.42673 D31 -1.70848 0.00630 0.00000 0.02070 0.02039 -1.68809 D32 -0.00051 -0.00846 0.00000 -0.01686 -0.01691 -0.01742 D33 -3.14095 -0.00110 0.00000 0.00881 0.00871 -3.13224 D34 3.14106 0.00902 0.00000 0.02126 0.02132 -3.12081 D35 0.00062 0.01639 0.00000 0.04694 0.04694 0.04756 D36 1.68068 -0.01179 0.00000 -0.00279 -0.00278 1.67790 D37 3.14047 -0.00563 0.00000 -0.00294 -0.00285 3.13762 D38 -0.00075 -0.00858 0.00000 -0.06190 -0.06200 -0.06275 D39 -1.45976 -0.00442 0.00000 0.02289 0.02281 -1.43695 D40 0.00002 0.00174 0.00000 0.02274 0.02274 0.02277 D41 -3.14119 -0.00122 0.00000 -0.03623 -0.03642 3.10558 D42 -0.10270 0.00018 0.00000 0.00450 0.00424 -0.09846 D43 1.55791 -0.00198 0.00000 0.03083 0.03128 1.58918 D44 -1.58332 -0.00482 0.00000 -0.02586 -0.02563 -1.60895 Item Value Threshold Converged? Maximum Force 0.049664 0.000450 NO RMS Force 0.010715 0.000300 NO Maximum Displacement 0.121293 0.001800 NO RMS Displacement 0.026469 0.001200 NO Predicted change in Energy=-2.708455D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.538353 -0.343152 -0.176947 2 6 0 -0.569139 0.479871 -0.161294 3 1 0 1.533099 0.057156 -0.193944 4 1 0 0.441368 -1.405763 -0.207033 5 1 0 -0.412020 1.543939 -0.148824 6 6 0 -1.875187 0.013662 -0.125276 7 1 0 -2.705123 0.692512 -0.111868 8 1 0 -2.099944 -1.027216 -0.166148 9 6 0 0.533604 -0.997791 1.728748 10 6 0 -0.742535 -1.521904 1.788912 11 1 0 1.399174 -1.630865 1.747952 12 1 0 0.703170 0.055536 1.695868 13 1 0 -0.849411 -2.591036 1.839624 14 6 0 -1.897235 -0.753635 1.757131 15 1 0 -2.866748 -1.209500 1.803181 16 1 0 -1.862346 0.310627 1.739555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379909 0.000000 3 H 1.072406 2.144565 0.000000 4 H 1.067453 2.139821 1.825426 0.000000 5 H 2.113081 1.075678 2.448683 3.071222 0.000000 6 C 2.440320 1.387231 3.409255 2.718065 2.117348 7 H 3.405433 2.147111 4.286367 3.783149 2.446348 8 H 2.725559 2.148185 3.791521 2.569676 3.075748 9 C 2.015006 2.640414 2.410114 1.980453 3.298465 10 C 2.625782 2.800084 3.406414 2.323555 3.641903 11 H 2.470720 3.460446 2.576492 2.188614 4.117957 12 H 1.921862 2.290826 2.064019 2.413497 2.619519 13 H 3.323467 3.675962 4.101789 2.694399 4.609041 14 C 3.137076 2.639268 4.028805 3.122863 3.334274 15 H 4.033135 3.462968 4.995155 3.875965 4.173421 16 H 3.140663 2.305267 3.915573 3.470201 2.681507 6 7 8 9 10 6 C 0.000000 7 H 1.072292 0.000000 8 H 1.065651 1.823911 0.000000 9 C 3.203547 4.090763 3.244545 0.000000 10 C 2.702772 3.516866 2.430953 1.380886 0.000000 11 H 4.115202 5.069740 4.033856 1.072550 2.144870 12 H 3.156936 3.910257 3.535096 1.067395 2.141738 13 H 3.420161 4.246607 2.834164 2.112689 1.075657 14 C 2.032901 2.497435 1.953187 2.443235 1.387292 15 H 2.489631 2.703920 2.121196 3.407749 2.147109 16 H 1.888372 2.069753 2.340509 2.729954 2.148158 11 12 13 14 15 11 H 0.000000 12 H 1.825126 0.000000 13 H 2.446725 3.071729 0.000000 14 C 3.411148 2.724082 2.116786 0.000000 15 H 4.287037 3.788951 2.445326 1.072328 0.000000 16 H 3.795652 2.578537 3.075012 1.064979 1.823090 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 0.004907 -1.529293 0.329458 2 6 0 -1.073725 -0.860154 -0.211795 3 1 0 0.349288 -2.459088 -0.079124 4 1 0 0.511341 -1.160879 1.193894 5 1 0 -1.556992 -1.286715 -1.072947 6 6 0 -1.549997 0.350562 0.269603 7 1 0 -2.391213 0.835028 -0.185873 8 1 0 -1.135648 0.810773 1.136859 9 6 0 1.517680 -0.364296 -0.314393 10 6 0 1.104959 0.851141 0.194744 11 1 0 2.374240 -0.874133 0.081503 12 1 0 1.019905 -0.821017 -1.140806 13 1 0 1.658344 1.270702 1.016189 14 6 0 0.000213 1.550042 -0.269640 15 1 0 -0.281613 2.490179 0.162337 16 1 0 -0.571876 1.207138 -1.099888 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6355629 4.2125174 2.4809695 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 234.6668317882 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= 9.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair_ts_opt_hf_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985146 -0.004783 0.003421 0.171617 Ang= -19.78 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724723. 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) = -231.529584549 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0000 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 -0.005817411 -0.014709993 0.000368900 2 6 -0.010117655 0.003309531 -0.051213502 3 1 -0.000544755 0.000418563 -0.007967034 4 1 0.003341528 0.004317662 -0.043084682 5 1 0.000037159 0.000434485 0.002433857 6 6 0.016991288 -0.009898635 -0.008677876 7 1 0.000091017 0.000117483 -0.002377626 8 1 -0.003265834 0.003993570 -0.041414300 9 6 -0.004297658 0.015212893 -0.001345380 10 6 -0.010453159 0.001786459 0.043596329 11 1 -0.000315339 -0.000144907 0.003761709 12 1 0.004567405 -0.004550042 0.048094969 13 1 -0.000139119 -0.000472982 -0.002643371 14 6 0.013251759 0.003704629 0.008908861 15 1 0.000241783 -0.000316453 0.003293468 16 1 -0.003571010 -0.003202262 0.048265677 ------------------------------------------------------------------- Cartesian Forces: Max 0.051213502 RMS 0.017335765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039763016 RMS 0.008419578 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.07470 0.00412 0.01186 0.01282 0.01471 Eigenvalues --- 0.01796 0.02065 0.02302 0.02957 0.03144 Eigenvalues --- 0.03326 0.03454 0.03476 0.03964 0.04638 Eigenvalues --- 0.05946 0.06205 0.07893 0.08312 0.08866 Eigenvalues --- 0.09133 0.10603 0.10961 0.11510 0.15056 Eigenvalues --- 0.15270 0.16172 0.17152 0.31319 0.32812 Eigenvalues --- 0.33023 0.36349 0.38425 0.38493 0.39092 Eigenvalues --- 0.40153 0.40197 0.40295 0.40358 0.42639 Eigenvalues --- 0.49958 0.53518 Eigenvectors required to have negative eigenvalues: R4 A8 A23 A17 A36 1 -0.43051 0.22326 0.21876 -0.21342 0.20895 A18 A32 D35 D34 D3 1 0.20420 -0.20411 0.16830 0.16089 0.15962 RFO step: Lambda0=1.498590510D-03 Lambda=-5.91078181D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.437 Iteration 1 RMS(Cart)= 0.02589779 RMS(Int)= 0.00054003 Iteration 2 RMS(Cart)= 0.00047034 RMS(Int)= 0.00024588 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00024588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60765 -0.00048 0.00000 -0.00862 -0.00875 2.59890 R2 2.02655 -0.00022 0.00000 0.00026 0.00026 2.02681 R3 2.01719 -0.01004 0.00000 -0.00743 -0.00751 2.00969 R4 3.80781 0.01569 0.00000 0.04999 0.05008 3.85789 R5 3.63179 0.03307 0.00000 0.13705 0.13693 3.76873 R6 2.03274 0.00046 0.00000 0.00014 0.00014 2.03288 R7 2.62149 -0.01091 0.00000 -0.00164 -0.00153 2.61996 R8 3.74251 0.02924 0.00000 0.12440 0.12440 3.86691 R9 2.02634 -0.00003 0.00000 0.00025 0.00025 2.02658 R10 2.01379 -0.00529 0.00000 -0.00995 -0.00990 2.00389 R11 3.56850 0.03976 0.00000 0.14312 0.14304 3.71155 R12 3.69099 0.03507 0.00000 0.12805 0.12806 3.81905 R13 2.60950 0.00187 0.00000 -0.00792 -0.00803 2.60146 R14 2.02682 -0.00010 0.00000 0.00036 0.00036 2.02718 R15 2.01708 -0.00928 0.00000 -0.00781 -0.00783 2.00926 R16 2.03270 0.00036 0.00000 0.00009 0.00009 2.03278 R17 2.62160 -0.01168 0.00000 -0.00154 -0.00142 2.62019 R18 2.02641 0.00006 0.00000 0.00032 0.00032 2.02673 R19 2.01252 -0.00594 0.00000 -0.01071 -0.01049 2.00203 A1 2.12000 -0.00173 0.00000 0.00029 0.00023 2.12023 A2 2.11897 0.00330 0.00000 0.00085 0.00021 2.11917 A3 1.75295 0.00190 0.00000 -0.00063 -0.00071 1.75224 A4 1.50479 0.00570 0.00000 0.00961 0.00967 1.51447 A5 2.04364 -0.00205 0.00000 -0.00289 -0.00351 2.04013 A6 1.70969 0.00246 0.00000 0.00628 0.00627 1.71596 A7 1.42878 0.00364 0.00000 0.01026 0.01022 1.43900 A8 1.81498 0.00315 0.00000 0.02778 0.02780 1.84278 A9 2.06337 0.00194 0.00000 0.00468 0.00467 2.06804 A10 2.15972 -0.00394 0.00000 -0.00832 -0.00874 2.15098 A11 2.05970 0.00183 0.00000 0.00283 0.00283 2.06254 A12 2.11326 -0.00173 0.00000 -0.00447 -0.00497 2.10830 A13 2.12449 0.00299 0.00000 0.00637 0.00553 2.13001 A14 1.53718 0.00463 0.00000 0.00581 0.00575 1.54293 A15 2.04385 -0.00158 0.00000 -0.00534 -0.00585 2.03800 A16 1.46395 0.00210 0.00000 -0.00335 -0.00323 1.46072 A17 1.76493 -0.00204 0.00000 0.05347 0.05318 1.81811 A18 1.37304 0.00151 0.00000 -0.05210 -0.05202 1.32102 A19 1.73827 0.00327 0.00000 0.00352 0.00352 1.74179 A20 1.77909 -0.00097 0.00000 -0.00294 -0.00301 1.77609 A21 1.49207 0.00690 0.00000 0.01406 0.01401 1.50608 A22 1.50424 0.00035 0.00000 0.00034 0.00035 1.50459 A23 1.75237 0.00464 0.00000 0.03377 0.03384 1.78620 A24 2.11881 -0.00207 0.00000 -0.00039 -0.00045 2.11836 A25 2.12081 0.00439 0.00000 0.00263 0.00194 2.12275 A26 2.04297 -0.00278 0.00000 -0.00403 -0.00463 2.03833 A27 2.06136 0.00115 0.00000 0.00359 0.00359 2.06495 A28 2.16279 -0.00246 0.00000 -0.00680 -0.00716 2.15563 A29 2.05874 0.00117 0.00000 0.00258 0.00260 2.06134 A30 1.60217 -0.00083 0.00000 -0.00777 -0.00789 1.59429 A31 1.45948 0.00386 0.00000 0.00273 0.00281 1.46228 A32 1.69827 0.00068 0.00000 0.05940 0.05929 1.75756 A33 2.11312 -0.00146 0.00000 -0.00457 -0.00504 2.10808 A34 2.12531 0.00258 0.00000 0.00749 0.00698 2.13229 A35 2.04335 -0.00134 0.00000 -0.00604 -0.00680 2.03655 A36 1.42924 -0.00027 0.00000 -0.05970 -0.05941 1.36983 D1 -0.01871 -0.00788 0.00000 -0.02513 -0.02518 -0.04389 D2 -3.12958 -0.00112 0.00000 0.00671 0.00661 -3.12297 D3 -3.12256 0.00791 0.00000 0.03175 0.03176 -3.09080 D4 0.04975 0.01468 0.00000 0.06359 0.06355 0.11330 D5 1.83357 -0.00418 0.00000 -0.01775 -0.01788 1.81569 D6 -1.27730 0.00258 0.00000 0.01410 0.01391 -1.26339 D7 1.34383 0.00043 0.00000 -0.00685 -0.00693 1.33690 D8 -1.76705 0.00720 0.00000 0.02499 0.02486 -1.74218 D9 0.97268 0.00048 0.00000 -0.00721 -0.00737 0.96531 D10 -3.12613 -0.00087 0.00000 -0.00735 -0.00760 -3.13373 D11 3.13992 -0.00001 0.00000 -0.00510 -0.00534 3.13458 D12 -0.95889 -0.00136 0.00000 -0.00524 -0.00557 -0.96447 D13 3.13894 -0.00259 0.00000 -0.00305 -0.00297 3.13597 D14 -0.06491 -0.00888 0.00000 -0.07054 -0.07056 -0.13547 D15 1.71352 -0.00811 0.00000 -0.00323 -0.00328 1.71024 D16 0.02801 0.00416 0.00000 0.02870 0.02870 0.05670 D17 3.10735 -0.00213 0.00000 -0.03879 -0.03890 3.06845 D18 -1.39741 -0.00136 0.00000 0.02852 0.02838 -1.36903 D19 1.55172 0.00539 0.00000 0.04706 0.04739 1.59911 D20 -1.64976 -0.00067 0.00000 -0.01786 -0.01762 -1.66738 D21 -0.10043 0.00039 0.00000 0.00448 0.00431 -0.09613 D22 -1.94577 -0.00221 0.00000 -0.01337 -0.01383 -1.95959 D23 2.21612 0.00044 0.00000 -0.00835 -0.00830 2.20783 D24 0.18315 0.00166 0.00000 -0.00119 -0.00109 0.18205 D25 -1.95865 -0.00063 0.00000 -0.01364 -0.01379 -1.97244 D26 2.21146 0.00086 0.00000 -0.00983 -0.00951 2.20195 D27 0.17679 0.00192 0.00000 -0.00035 -0.00030 0.17649 D28 1.90977 -0.00653 0.00000 -0.02507 -0.02523 1.88454 D29 -1.20504 -0.00039 0.00000 0.00349 0.00327 -1.20177 D30 1.42673 -0.00176 0.00000 -0.01453 -0.01462 1.41211 D31 -1.68809 0.00438 0.00000 0.01403 0.01388 -1.67421 D32 -0.01742 -0.00682 0.00000 -0.02378 -0.02383 -0.04125 D33 -3.13224 -0.00068 0.00000 0.00478 0.00467 -3.12757 D34 -3.12081 0.00798 0.00000 0.03370 0.03378 -3.08703 D35 0.04756 0.01412 0.00000 0.06226 0.06228 0.10984 D36 1.67790 -0.00805 0.00000 -0.00245 -0.00244 1.67546 D37 3.13762 -0.00399 0.00000 -0.00379 -0.00370 3.13392 D38 -0.06275 -0.00869 0.00000 -0.06891 -0.06898 -0.13173 D39 -1.43695 -0.00192 0.00000 0.02605 0.02598 -1.41097 D40 0.02277 0.00214 0.00000 0.02472 0.02473 0.04749 D41 3.10558 -0.00256 0.00000 -0.04040 -0.04055 3.06503 D42 -0.09846 0.00026 0.00000 0.00483 0.00458 -0.09388 D43 1.58918 0.00023 0.00000 0.03500 0.03538 1.62456 D44 -1.60895 -0.00430 0.00000 -0.02761 -0.02735 -1.63629 Item Value Threshold Converged? Maximum Force 0.039763 0.000450 NO RMS Force 0.008420 0.000300 NO Maximum Displacement 0.124614 0.001800 NO RMS Displacement 0.026020 0.001200 NO Predicted change in Energy=-2.323333D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537392 -0.340196 -0.191778 2 6 0 -0.569033 0.476565 -0.180917 3 1 0 1.531018 0.063026 -0.213341 4 1 0 0.445530 -1.397168 -0.265005 5 1 0 -0.420358 1.541631 -0.153091 6 6 0 -1.868374 -0.004527 -0.131602 7 1 0 -2.703062 0.668708 -0.119675 8 1 0 -2.089443 -1.037818 -0.220547 9 6 0 0.527916 -0.999019 1.740478 10 6 0 -0.745681 -1.517593 1.804915 11 1 0 1.391516 -1.635124 1.758871 12 1 0 0.704509 0.049336 1.756982 13 1 0 -0.860263 -2.586728 1.835839 14 6 0 -1.892104 -0.738570 1.768361 15 1 0 -2.864008 -1.189693 1.814646 16 1 0 -1.856475 0.319607 1.805498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375279 0.000000 3 H 1.072542 2.140626 0.000000 4 H 1.063481 2.132436 1.820198 0.000000 5 H 2.111884 1.075753 2.449035 3.065750 0.000000 6 C 2.429816 1.386424 3.401046 2.703960 2.118447 7 H 3.394647 2.143537 4.278207 3.768632 2.444146 8 H 2.718045 2.146293 3.784132 2.560702 3.073101 9 C 2.041507 2.659400 2.439582 2.046282 3.307527 10 C 2.649401 2.819823 3.428567 2.391245 3.646708 11 H 2.492267 3.473580 2.606299 2.246683 4.126773 12 H 1.994324 2.357942 2.136698 2.499575 2.672200 13 H 3.333403 3.679115 4.115648 2.744757 4.603554 14 C 3.146951 2.650803 4.035773 3.167468 3.325257 15 H 4.039419 3.467795 4.999829 3.914209 4.159753 16 H 3.186699 2.372338 3.951791 3.540271 2.718795 6 7 8 9 10 6 C 0.000000 7 H 1.072422 0.000000 8 H 1.060412 1.816296 0.000000 9 C 3.199361 4.084202 3.270733 0.000000 10 C 2.701835 3.509316 2.477576 1.376634 0.000000 11 H 4.106047 5.059856 4.048697 1.072740 2.140921 12 H 3.192081 3.939163 3.591476 1.063252 2.135559 13 H 3.399247 4.221114 2.852847 2.111150 1.075702 14 C 2.036969 2.490535 2.020952 2.434155 1.386542 15 H 2.486722 2.687221 2.182895 3.398089 2.143577 16 H 1.964068 2.131870 2.449844 2.725496 2.146898 11 12 13 14 15 11 H 0.000000 12 H 1.819172 0.000000 13 H 2.445809 3.066523 0.000000 14 C 3.403830 2.713545 2.117767 0.000000 15 H 4.279136 3.777940 2.442776 1.072498 0.000000 16 H 3.791120 2.575663 3.072482 1.059429 1.814716 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 -0.416124 -1.483248 0.318008 2 6 0 -1.271388 -0.550920 -0.221140 3 1 0 -0.328200 -2.468512 -0.096565 4 1 0 0.123246 -1.288348 1.213600 5 1 0 -1.829126 -0.815154 -1.102249 6 6 0 -1.398240 0.738757 0.271621 7 1 0 -2.074441 1.436135 -0.182809 8 1 0 -0.928786 1.045887 1.171485 9 6 0 1.380002 -0.739314 -0.305083 10 6 0 1.295187 0.536195 0.205803 11 1 0 2.066343 -1.458141 0.098643 12 1 0 0.833478 -1.031292 -1.169123 13 1 0 1.909936 0.788954 1.051576 14 6 0 0.413851 1.494627 -0.270806 15 1 0 0.379742 2.474032 0.164915 16 1 0 -0.171918 1.339860 -1.139892 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6392654 4.1523913 2.4708889 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 234.0777982009 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= 9.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair_ts_opt_hf_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991124 -0.003405 0.004513 0.132824 Ang= -15.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724666. 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) = -231.552839762 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0002 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 -0.003436376 -0.011134198 0.002273059 2 6 -0.007022166 0.002846552 -0.043288314 3 1 -0.000382642 0.000404940 -0.006267383 4 1 0.002388472 0.001198100 -0.036276702 5 1 0.000013993 0.000180687 0.002524006 6 6 0.011221728 -0.008634751 0.000543918 7 1 -0.000213634 0.000028580 -0.002576262 8 1 -0.002802712 -0.000436417 -0.037069586 9 6 -0.003026746 0.011326970 -0.003104776 10 6 -0.006639074 0.000782497 0.037765749 11 1 -0.000233394 -0.000207655 0.003023181 12 1 0.003842292 -0.001469346 0.040229873 13 1 -0.000169439 -0.000254836 -0.002818208 14 6 0.008134717 0.004138268 -0.000584994 15 1 -0.000007992 -0.000155255 0.003306435 16 1 -0.001667028 0.001385863 0.042320006 ------------------------------------------------------------------- Cartesian Forces: Max 0.043288314 RMS 0.014571660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031402327 RMS 0.006679868 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07476 0.00732 0.01186 0.01290 0.01471 Eigenvalues --- 0.01793 0.02063 0.02300 0.02947 0.03151 Eigenvalues --- 0.03326 0.03450 0.03471 0.03963 0.04625 Eigenvalues --- 0.05932 0.06175 0.07884 0.08243 0.08772 Eigenvalues --- 0.08903 0.10578 0.10863 0.11466 0.15029 Eigenvalues --- 0.15247 0.16156 0.17125 0.31193 0.32788 Eigenvalues --- 0.33005 0.36307 0.38438 0.38500 0.39092 Eigenvalues --- 0.40152 0.40197 0.40295 0.40358 0.42631 Eigenvalues --- 0.49955 0.53524 Eigenvectors required to have negative eigenvalues: R4 A8 A23 A17 A36 1 0.43336 -0.22178 -0.21766 0.21045 -0.20631 A18 A32 D35 D34 D3 1 -0.20228 0.20219 -0.16951 -0.16260 -0.16106 RFO step: Lambda0=4.374697192D-04 Lambda=-4.83729840D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.02591202 RMS(Int)= 0.00064357 Iteration 2 RMS(Cart)= 0.00051703 RMS(Int)= 0.00029836 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00029836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59890 0.00049 0.00000 -0.00203 -0.00211 2.59679 R2 2.02681 -0.00008 0.00000 0.00032 0.00032 2.02713 R3 2.00969 -0.00580 0.00000 -0.00308 -0.00303 2.00666 R4 3.85789 0.01143 0.00000 0.02304 0.02300 3.88089 R5 3.76873 0.02703 0.00000 0.13823 0.13812 3.90685 R6 2.03288 0.00025 0.00000 -0.00001 -0.00001 2.03287 R7 2.61996 -0.00638 0.00000 -0.00133 -0.00125 2.61871 R8 3.86691 0.02405 0.00000 0.12534 0.12535 3.99227 R9 2.02658 0.00016 0.00000 0.00056 0.00056 2.02715 R10 2.00389 -0.00212 0.00000 -0.00320 -0.00319 2.00069 R11 3.71155 0.03140 0.00000 0.13944 0.13936 3.85091 R12 3.81905 0.02779 0.00000 0.12412 0.12415 3.94319 R13 2.60146 0.00187 0.00000 -0.00206 -0.00214 2.59932 R14 2.02718 -0.00001 0.00000 0.00029 0.00029 2.02748 R15 2.00926 -0.00524 0.00000 -0.00327 -0.00313 2.00612 R16 2.03278 0.00019 0.00000 -0.00004 -0.00004 2.03274 R17 2.62019 -0.00690 0.00000 -0.00138 -0.00130 2.61888 R18 2.02673 0.00022 0.00000 0.00062 0.00062 2.02734 R19 2.00203 -0.00248 0.00000 -0.00336 -0.00319 1.99884 A1 2.12023 -0.00124 0.00000 -0.00131 -0.00154 2.11869 A2 2.11917 0.00185 0.00000 -0.00209 -0.00301 2.11617 A3 1.75224 0.00125 0.00000 -0.00079 -0.00097 1.75126 A4 1.51447 0.00386 0.00000 0.00571 0.00593 1.52040 A5 2.04013 -0.00162 0.00000 -0.00215 -0.00311 2.03701 A6 1.71596 0.00199 0.00000 0.00731 0.00729 1.72325 A7 1.43900 0.00279 0.00000 0.01125 0.01127 1.45027 A8 1.84278 0.00392 0.00000 0.04348 0.04333 1.88611 A9 2.06804 0.00121 0.00000 0.00283 0.00280 2.07084 A10 2.15098 -0.00265 0.00000 -0.00706 -0.00751 2.14347 A11 2.06254 0.00114 0.00000 0.00246 0.00244 2.06498 A12 2.10830 -0.00112 0.00000 -0.00309 -0.00361 2.10469 A13 2.13001 0.00157 0.00000 0.00045 -0.00056 2.12946 A14 1.54293 0.00326 0.00000 0.00440 0.00443 1.54736 A15 2.03800 -0.00117 0.00000 -0.00498 -0.00558 2.03242 A16 1.46072 0.00134 0.00000 -0.00133 -0.00127 1.45945 A17 1.81811 0.00075 0.00000 0.05691 0.05673 1.87484 A18 1.32102 -0.00107 0.00000 -0.05561 -0.05565 1.26537 A19 1.74179 0.00234 0.00000 0.00346 0.00339 1.74518 A20 1.77609 -0.00072 0.00000 -0.00286 -0.00295 1.77314 A21 1.50608 0.00481 0.00000 0.01048 0.01054 1.51662 A22 1.50459 0.00018 0.00000 0.00052 0.00061 1.50520 A23 1.78620 0.00515 0.00000 0.04930 0.04925 1.83545 A24 2.11836 -0.00146 0.00000 -0.00150 -0.00172 2.11664 A25 2.12275 0.00258 0.00000 -0.00074 -0.00171 2.12104 A26 2.03833 -0.00209 0.00000 -0.00336 -0.00428 2.03406 A27 2.06495 0.00070 0.00000 0.00248 0.00247 2.06742 A28 2.15563 -0.00163 0.00000 -0.00648 -0.00690 2.14873 A29 2.06134 0.00069 0.00000 0.00255 0.00256 2.06390 A30 1.59429 -0.00072 0.00000 -0.00746 -0.00748 1.58681 A31 1.46228 0.00259 0.00000 0.00324 0.00326 1.46554 A32 1.75756 0.00286 0.00000 0.06335 0.06333 1.82089 A33 2.10808 -0.00095 0.00000 -0.00318 -0.00366 2.10442 A34 2.13229 0.00141 0.00000 0.00146 0.00073 2.13302 A35 2.03655 -0.00105 0.00000 -0.00540 -0.00621 2.03034 A36 1.36983 -0.00256 0.00000 -0.06328 -0.06308 1.30675 D1 -0.04389 -0.00639 0.00000 -0.03147 -0.03148 -0.07537 D2 -3.12297 -0.00070 0.00000 0.00245 0.00239 -3.12058 D3 -3.09080 0.00682 0.00000 0.04023 0.04023 -3.05058 D4 0.11330 0.01251 0.00000 0.07415 0.07409 0.18739 D5 1.81569 -0.00354 0.00000 -0.02350 -0.02377 1.79192 D6 -1.26339 0.00215 0.00000 0.01041 0.01010 -1.25329 D7 1.33690 -0.00041 0.00000 -0.01427 -0.01414 1.32276 D8 -1.74218 0.00528 0.00000 0.01965 0.01973 -1.72246 D9 0.96531 0.00012 0.00000 -0.00392 -0.00385 0.96146 D10 -3.13373 -0.00084 0.00000 -0.00527 -0.00550 -3.13923 D11 3.13458 -0.00018 0.00000 -0.00319 -0.00342 3.13116 D12 -0.96447 -0.00114 0.00000 -0.00454 -0.00507 -0.96953 D13 3.13597 -0.00181 0.00000 -0.00333 -0.00329 3.13268 D14 -0.13547 -0.00869 0.00000 -0.07536 -0.07531 -0.21078 D15 1.71024 -0.00547 0.00000 -0.00481 -0.00489 1.70535 D16 0.05670 0.00387 0.00000 0.03047 0.03046 0.08716 D17 3.06845 -0.00301 0.00000 -0.04156 -0.04156 3.02689 D18 -1.36903 0.00020 0.00000 0.02900 0.02886 -1.34017 D19 1.59911 0.00540 0.00000 0.04813 0.04827 1.64737 D20 -1.66738 -0.00123 0.00000 -0.02103 -0.02083 -1.68821 D21 -0.09613 0.00039 0.00000 0.00490 0.00474 -0.09138 D22 -1.95959 -0.00177 0.00000 -0.01235 -0.01276 -1.97235 D23 2.20783 -0.00004 0.00000 -0.00871 -0.00859 2.19924 D24 0.18205 0.00087 0.00000 -0.00330 -0.00324 0.17881 D25 -1.97244 -0.00064 0.00000 -0.01178 -0.01192 -1.98436 D26 2.20195 0.00033 0.00000 -0.00930 -0.00894 2.19300 D27 0.17649 0.00107 0.00000 -0.00249 -0.00247 0.17401 D28 1.88454 -0.00543 0.00000 -0.03140 -0.03169 1.85286 D29 -1.20177 -0.00026 0.00000 0.00005 -0.00029 -1.20206 D30 1.41211 -0.00220 0.00000 -0.02237 -0.02227 1.38984 D31 -1.67421 0.00297 0.00000 0.00908 0.00913 -1.66508 D32 -0.04125 -0.00560 0.00000 -0.02971 -0.02973 -0.07098 D33 -3.12757 -0.00043 0.00000 0.00174 0.00166 -3.12590 D34 -3.08703 0.00699 0.00000 0.04203 0.04209 -3.04494 D35 0.10984 0.01216 0.00000 0.07349 0.07348 0.18333 D36 1.67546 -0.00535 0.00000 -0.00347 -0.00348 1.67198 D37 3.13392 -0.00273 0.00000 -0.00401 -0.00396 3.12996 D38 -0.13173 -0.00854 0.00000 -0.07452 -0.07455 -0.20629 D39 -1.41097 -0.00019 0.00000 0.02792 0.02786 -1.38311 D40 0.04749 0.00243 0.00000 0.02739 0.02738 0.07487 D41 3.06503 -0.00338 0.00000 -0.04313 -0.04321 3.02181 D42 -0.09388 0.00031 0.00000 0.00512 0.00489 -0.08899 D43 1.62456 0.00173 0.00000 0.03854 0.03872 1.66328 D44 -1.63629 -0.00386 0.00000 -0.02912 -0.02892 -1.66521 Item Value Threshold Converged? Maximum Force 0.031402 0.000450 NO RMS Force 0.006680 0.000300 NO Maximum Displacement 0.125981 0.001800 NO RMS Displacement 0.026005 0.001200 NO Predicted change in Energy=-1.986473D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537449 -0.343833 -0.200984 2 6 0 -0.569670 0.470163 -0.196795 3 1 0 1.529735 0.062642 -0.230214 4 1 0 0.448159 -1.394535 -0.326037 5 1 0 -0.426482 1.535418 -0.152468 6 6 0 -1.863524 -0.022251 -0.135048 7 1 0 -2.702249 0.646465 -0.125687 8 1 0 -2.080542 -1.048916 -0.275591 9 6 0 0.524122 -0.994267 1.746923 10 6 0 -0.748803 -1.510694 1.817379 11 1 0 1.386127 -1.632741 1.766944 12 1 0 0.704777 0.049158 1.821827 13 1 0 -0.868428 -2.579661 1.826683 14 6 0 -1.888565 -0.723377 1.776546 15 1 0 -2.862631 -1.170475 1.823991 16 1 0 -1.850395 0.329341 1.872164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374162 0.000000 3 H 1.072710 2.138853 0.000000 4 H 1.061879 2.128328 1.817239 0.000000 5 H 2.112606 1.075749 2.449877 3.062638 0.000000 6 C 2.423310 1.385764 3.395654 2.695091 2.119369 7 H 3.388510 2.141035 4.273343 3.759107 2.443372 8 H 2.712303 2.143955 3.777793 2.552709 3.070807 9 C 2.053676 2.668141 2.457109 2.112616 3.303126 10 C 2.662668 2.830686 3.443800 2.457730 3.641838 11 H 2.500856 3.479026 2.623659 2.305883 4.123946 12 H 2.067415 2.424107 2.211698 2.600657 2.717822 13 H 3.329693 3.672213 4.118711 2.787853 4.587617 14 C 3.152812 2.656708 4.041000 3.214278 3.310730 15 H 4.042822 3.468853 5.003320 3.954004 4.142833 16 H 3.233096 2.437351 3.989537 3.617622 2.753413 6 7 8 9 10 6 C 0.000000 7 H 1.072720 0.000000 8 H 1.058721 1.811990 0.000000 9 C 3.191783 4.075308 3.298154 0.000000 10 C 2.696300 3.499255 2.523348 1.375500 0.000000 11 H 4.095300 5.048925 4.065783 1.072895 2.139011 12 H 3.229648 3.969561 3.655534 1.061594 2.132148 13 H 3.373270 4.193153 2.869138 2.111642 1.075679 14 C 2.036270 2.481338 2.086647 2.428027 1.385854 15 H 2.480820 2.669876 2.243810 3.392209 2.141042 16 H 2.037814 2.194909 2.562306 2.721389 2.145283 11 12 13 14 15 11 H 0.000000 12 H 1.815498 0.000000 13 H 2.446067 3.063606 0.000000 14 C 3.398623 2.706341 2.118721 0.000000 15 H 4.274212 3.770134 2.441855 1.072825 0.000000 16 H 3.786280 2.570981 3.070606 1.057741 1.810080 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 -0.632857 -1.412706 0.307836 2 6 0 -1.341700 -0.365911 -0.230756 3 1 0 -0.687285 -2.398679 -0.111215 4 1 0 -0.129556 -1.316462 1.237896 5 1 0 -1.905243 -0.533903 -1.131552 6 6 0 -1.274463 0.923843 0.271595 7 1 0 -1.837333 1.716396 -0.182019 8 1 0 -0.824199 1.139698 1.205168 9 6 0 1.267176 -0.921203 -0.297049 10 6 0 1.359752 0.351131 0.217340 11 1 0 1.840011 -1.730633 0.112568 12 1 0 0.748209 -1.117662 -1.202068 13 1 0 1.972255 0.508880 1.087420 14 6 0 0.624681 1.420118 -0.270029 15 1 0 0.721091 2.394133 0.169235 16 1 0 0.086515 1.366604 -1.179056 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6350577 4.1174386 2.4680852 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 233.6221740117 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= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair_ts_opt_hf_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997452 -0.002377 0.005090 0.071125 Ang= -8.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724593. 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) = -231.572658702 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0004 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 -0.002565336 -0.008905016 0.004119617 2 6 -0.004446958 0.002571381 -0.036556020 3 1 -0.000253114 0.000359513 -0.004932359 4 1 0.001852189 -0.000435775 -0.029976692 5 1 0.000015148 0.000004838 0.002651993 6 6 0.007207290 -0.008052022 0.006482791 7 1 -0.000330207 -0.000005736 -0.002679520 8 1 -0.002293044 -0.002231472 -0.032142309 9 6 -0.002565285 0.009170024 -0.004816570 10 6 -0.003727467 -0.000148355 0.032699279 11 1 -0.000145263 -0.000255579 0.002457670 12 1 0.003219484 0.000091533 0.033112665 13 1 -0.000181352 -0.000095184 -0.003023443 14 6 0.004869757 0.004975716 -0.006843000 15 1 -0.000098727 -0.000091975 0.003221795 16 1 -0.000557115 0.003048107 0.036224104 ------------------------------------------------------------------- Cartesian Forces: Max 0.036556020 RMS 0.012378968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024400863 RMS 0.005327240 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07480 0.01047 0.01188 0.01323 0.01488 Eigenvalues --- 0.01789 0.02059 0.02294 0.02956 0.03162 Eigenvalues --- 0.03325 0.03440 0.03465 0.03959 0.04613 Eigenvalues --- 0.05910 0.06121 0.07868 0.08144 0.08636 Eigenvalues --- 0.08790 0.10539 0.10794 0.11395 0.14983 Eigenvalues --- 0.15204 0.16128 0.17059 0.30963 0.32740 Eigenvalues --- 0.32955 0.36243 0.38438 0.38499 0.39091 Eigenvalues --- 0.40152 0.40196 0.40294 0.40358 0.42619 Eigenvalues --- 0.49948 0.53533 Eigenvectors required to have negative eigenvalues: R4 A8 A23 A17 A36 1 -0.43442 0.21795 0.21414 -0.21018 0.20623 A18 A32 D35 D34 D3 1 0.20292 -0.20275 0.16785 0.16236 0.16075 RFO step: Lambda0=7.173509182D-05 Lambda=-3.88603987D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.471 Iteration 1 RMS(Cart)= 0.02619699 RMS(Int)= 0.00076804 Iteration 2 RMS(Cart)= 0.00058471 RMS(Int)= 0.00037203 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00037203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59679 0.00062 0.00000 0.00217 0.00213 2.59892 R2 2.02713 0.00004 0.00000 0.00050 0.00050 2.02763 R3 2.00666 -0.00305 0.00000 0.00018 0.00034 2.00700 R4 3.88089 0.00779 0.00000 0.00047 0.00037 3.88125 R5 3.90685 0.02167 0.00000 0.13716 0.13704 4.04389 R6 2.03287 0.00012 0.00000 -0.00014 -0.00014 2.03274 R7 2.61871 -0.00340 0.00000 -0.00116 -0.00111 2.61761 R8 3.99227 0.01934 0.00000 0.12365 0.12366 4.11593 R9 2.02715 0.00023 0.00000 0.00080 0.00080 2.02794 R10 2.00069 -0.00040 0.00000 0.00118 0.00114 2.00183 R11 3.85091 0.02440 0.00000 0.13559 0.13550 3.98641 R12 3.94319 0.02164 0.00000 0.11999 0.12002 4.06321 R13 2.59932 0.00142 0.00000 0.00181 0.00176 2.60108 R14 2.02748 0.00008 0.00000 0.00042 0.00042 2.02790 R15 2.00612 -0.00267 0.00000 0.00011 0.00037 2.00649 R16 2.03274 0.00009 0.00000 -0.00016 -0.00016 2.03258 R17 2.61888 -0.00372 0.00000 -0.00128 -0.00124 2.61765 R18 2.02734 0.00027 0.00000 0.00082 0.00082 2.02816 R19 1.99884 -0.00063 0.00000 0.00125 0.00139 2.00023 A1 2.11869 -0.00101 0.00000 -0.00341 -0.00380 2.11489 A2 2.11617 0.00088 0.00000 -0.00480 -0.00599 2.11017 A3 1.75126 0.00083 0.00000 0.00002 -0.00023 1.75103 A4 1.52040 0.00259 0.00000 0.00389 0.00426 1.52466 A5 2.03701 -0.00136 0.00000 -0.00316 -0.00445 2.03256 A6 1.72325 0.00155 0.00000 0.00751 0.00745 1.73069 A7 1.45027 0.00212 0.00000 0.01189 0.01194 1.46221 A8 1.88611 0.00416 0.00000 0.05463 0.05435 1.94046 A9 2.07084 0.00073 0.00000 0.00165 0.00159 2.07243 A10 2.14347 -0.00185 0.00000 -0.00717 -0.00767 2.13580 A11 2.06498 0.00072 0.00000 0.00247 0.00243 2.06740 A12 2.10469 -0.00076 0.00000 -0.00254 -0.00308 2.10160 A13 2.12946 0.00054 0.00000 -0.00474 -0.00586 2.12360 A14 1.54736 0.00226 0.00000 0.00396 0.00406 1.55143 A15 2.03242 -0.00091 0.00000 -0.00521 -0.00591 2.02651 A16 1.45945 0.00089 0.00000 0.00122 0.00124 1.46069 A17 1.87484 0.00235 0.00000 0.05838 0.05831 1.93315 A18 1.26537 -0.00255 0.00000 -0.05736 -0.05750 1.20788 A19 1.74518 0.00163 0.00000 0.00397 0.00385 1.74902 A20 1.77314 -0.00053 0.00000 -0.00316 -0.00329 1.76984 A21 1.51662 0.00329 0.00000 0.00839 0.00855 1.52517 A22 1.50520 0.00009 0.00000 0.00071 0.00085 1.50605 A23 1.83545 0.00519 0.00000 0.06082 0.06066 1.89611 A24 2.11664 -0.00112 0.00000 -0.00316 -0.00353 2.11312 A25 2.12104 0.00129 0.00000 -0.00422 -0.00547 2.11557 A26 2.03406 -0.00161 0.00000 -0.00397 -0.00520 2.02886 A27 2.06742 0.00043 0.00000 0.00194 0.00190 2.06932 A28 2.14873 -0.00119 0.00000 -0.00744 -0.00793 2.14080 A29 2.06390 0.00043 0.00000 0.00288 0.00286 2.06676 A30 1.58681 -0.00058 0.00000 -0.00608 -0.00601 1.58080 A31 1.46554 0.00172 0.00000 0.00413 0.00409 1.46963 A32 1.82089 0.00398 0.00000 0.06548 0.06554 1.88643 A33 2.10442 -0.00065 0.00000 -0.00250 -0.00302 2.10140 A34 2.13302 0.00052 0.00000 -0.00414 -0.00505 2.12797 A35 2.03034 -0.00085 0.00000 -0.00528 -0.00618 2.02416 A36 1.30675 -0.00375 0.00000 -0.06491 -0.06482 1.24193 D1 -0.07537 -0.00521 0.00000 -0.03748 -0.03745 -0.11282 D2 -3.12058 -0.00039 0.00000 0.00001 -0.00001 -3.12060 D3 -3.05058 0.00577 0.00000 0.04572 0.04568 -3.00490 D4 0.18739 0.01059 0.00000 0.08321 0.08311 0.27051 D5 1.79192 -0.00310 0.00000 -0.02951 -0.02989 1.76203 D6 -1.25329 0.00172 0.00000 0.00798 0.00755 -1.24574 D7 1.32276 -0.00091 0.00000 -0.02044 -0.02013 1.30262 D8 -1.72246 0.00391 0.00000 0.01704 0.01730 -1.70516 D9 0.96146 0.00011 0.00000 0.00010 0.00038 0.96184 D10 -3.13923 -0.00068 0.00000 -0.00297 -0.00319 3.14077 D11 3.13116 -0.00020 0.00000 -0.00108 -0.00129 3.12987 D12 -0.96953 -0.00099 0.00000 -0.00415 -0.00486 -0.97439 D13 3.13268 -0.00123 0.00000 -0.00406 -0.00405 3.12863 D14 -0.21078 -0.00812 0.00000 -0.07962 -0.07950 -0.29028 D15 1.70535 -0.00371 0.00000 -0.00814 -0.00825 1.69710 D16 0.08716 0.00357 0.00000 0.03335 0.03332 0.12049 D17 3.02689 -0.00331 0.00000 -0.04221 -0.04213 2.98475 D18 -1.34017 0.00109 0.00000 0.02927 0.02913 -1.31105 D19 1.64737 0.00505 0.00000 0.04835 0.04829 1.69567 D20 -1.68821 -0.00155 0.00000 -0.02397 -0.02379 -1.71200 D21 -0.09138 0.00038 0.00000 0.00528 0.00514 -0.08624 D22 -1.97235 -0.00147 0.00000 -0.01189 -0.01226 -1.98461 D23 2.19924 -0.00029 0.00000 -0.00863 -0.00845 2.19079 D24 0.17881 0.00033 0.00000 -0.00513 -0.00510 0.17371 D25 -1.98436 -0.00063 0.00000 -0.01046 -0.01062 -1.99498 D26 2.19300 0.00004 0.00000 -0.00846 -0.00807 2.18493 D27 0.17401 0.00049 0.00000 -0.00433 -0.00434 0.16967 D28 1.85286 -0.00458 0.00000 -0.03782 -0.03821 1.81465 D29 -1.20206 -0.00017 0.00000 -0.00196 -0.00240 -1.20446 D30 1.38984 -0.00236 0.00000 -0.02903 -0.02875 1.36109 D31 -1.66508 0.00206 0.00000 0.00683 0.00706 -1.65802 D32 -0.07098 -0.00462 0.00000 -0.03543 -0.03541 -0.10639 D33 -3.12590 -0.00021 0.00000 0.00043 0.00040 -3.12550 D34 -3.04494 0.00597 0.00000 0.04741 0.04740 -2.99754 D35 0.18333 0.01038 0.00000 0.08327 0.08321 0.26654 D36 1.67198 -0.00351 0.00000 -0.00584 -0.00587 1.66611 D37 3.12996 -0.00182 0.00000 -0.00451 -0.00451 3.12545 D38 -0.20629 -0.00803 0.00000 -0.07957 -0.07955 -0.28584 D39 -1.38311 0.00089 0.00000 0.03000 0.02993 -1.35317 D40 0.07487 0.00258 0.00000 0.03132 0.03129 0.10617 D41 3.02181 -0.00363 0.00000 -0.04374 -0.04375 2.97807 D42 -0.08899 0.00032 0.00000 0.00534 0.00513 -0.08386 D43 1.66328 0.00254 0.00000 0.04125 0.04122 1.70450 D44 -1.66521 -0.00341 0.00000 -0.03053 -0.03038 -1.69559 Item Value Threshold Converged? Maximum Force 0.024401 0.000450 NO RMS Force 0.005327 0.000300 NO Maximum Displacement 0.127359 0.001800 NO RMS Displacement 0.026305 0.001200 NO Predicted change in Energy=-1.670710D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.537325 -0.353042 -0.205378 2 6 0 -0.570772 0.461520 -0.210505 3 1 0 1.528157 0.056842 -0.244416 4 1 0 0.448912 -1.395436 -0.388596 5 1 0 -0.430397 1.526184 -0.148328 6 6 0 -1.859989 -0.039618 -0.136356 7 1 0 -2.701982 0.625701 -0.130798 8 1 0 -2.072559 -1.058991 -0.330938 9 6 0 0.521296 -0.984174 1.749053 10 6 0 -0.751567 -1.502028 1.827824 11 1 0 1.382158 -1.624454 1.772339 12 1 0 0.703232 0.052480 1.889223 13 1 0 -0.873855 -2.570550 1.813475 14 6 0 -1.885727 -0.708067 1.782148 15 1 0 -2.861699 -1.151790 1.831840 16 1 0 -1.843451 0.337861 1.939048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375287 0.000000 3 H 1.072976 2.137853 0.000000 4 H 1.062060 2.125972 1.815122 0.000000 5 H 2.114529 1.075677 2.450333 3.060519 0.000000 6 C 2.418700 1.385178 3.391240 2.689403 2.120286 7 H 3.384761 2.139011 4.269729 3.752278 2.443620 8 H 2.706589 2.140519 3.770640 2.544472 3.068090 9 C 2.053871 2.668804 2.464022 2.178054 3.287503 10 C 2.667456 2.836017 3.452738 2.522901 3.630206 11 H 2.498319 3.478059 2.629710 2.364960 4.111063 12 H 2.139936 2.489831 2.287561 2.711014 2.758357 13 H 3.314293 3.658115 4.111906 2.824841 4.563832 14 C 3.153963 2.658516 4.043100 3.261157 3.291900 15 H 4.042476 3.467317 5.004245 3.993725 4.123571 16 H 3.277804 2.501116 4.026690 3.698266 2.786750 6 7 8 9 10 6 C 0.000000 7 H 1.073142 0.000000 8 H 1.059325 1.809536 0.000000 9 C 3.180798 4.063873 3.325665 0.000000 10 C 2.687981 3.488201 2.569349 1.376430 0.000000 11 H 4.082442 5.036400 4.083943 1.073118 2.137954 12 H 3.268265 4.000569 3.724178 1.061791 2.129955 13 H 3.343638 4.163925 2.884477 2.113572 1.075593 14 C 2.031784 2.470743 2.150160 2.423034 1.385200 15 H 2.472680 2.652721 2.304118 3.388157 2.139004 16 H 2.109518 2.259245 2.675168 2.715862 2.142375 11 12 13 14 15 11 H 0.000000 12 H 1.812929 0.000000 13 H 2.446709 3.061573 0.000000 14 C 3.393955 2.700483 2.119837 0.000000 15 H 4.270512 3.763282 2.442282 1.073257 0.000000 16 H 3.779289 2.563108 3.068345 1.058476 1.807590 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 -0.758208 -1.353551 0.298780 2 6 0 -1.370655 -0.246696 -0.240846 3 1 0 -0.901955 -2.329255 -0.123851 4 1 0 -0.316320 -1.316317 1.263828 5 1 0 -1.916613 -0.354864 -1.161341 6 6 0 -1.183312 1.027319 0.269552 7 1 0 -1.667780 1.870807 -0.183717 8 1 0 -0.779416 1.185503 1.235996 9 6 0 1.181760 -1.024685 -0.290079 10 6 0 1.384518 0.233663 0.229545 11 1 0 1.677447 -1.881513 0.124317 12 1 0 0.720129 -1.161388 -1.236445 13 1 0 1.973585 0.331877 1.124114 14 6 0 0.747943 1.359090 -0.267411 15 1 0 0.921658 2.321280 0.175186 16 1 0 0.276988 1.363033 -1.215333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6280172 4.1013894 2.4715703 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 233.3085423411 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= 9.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair_ts_opt_hf_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999019 -0.001743 0.005475 0.043916 Ang= -5.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.589265635 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0006 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 -0.002234909 -0.007292884 0.005515756 2 6 -0.002554104 0.002547274 -0.030442832 3 1 -0.000126253 0.000303148 -0.003848772 4 1 0.001568194 -0.001117309 -0.023781421 5 1 0.000013864 -0.000112893 0.002755410 6 6 0.004447968 -0.007347590 0.009264569 7 1 -0.000330768 0.000007228 -0.002635015 8 1 -0.001858681 -0.002537450 -0.026495543 9 6 -0.002277938 0.007746965 -0.006080133 10 6 -0.001752377 -0.001052210 0.027896976 11 1 -0.000048980 -0.000292538 0.002020697 12 1 0.002678338 0.000671468 0.026237714 13 1 -0.000190898 0.000028395 -0.003193176 14 6 0.002820808 0.005435827 -0.009873127 15 1 -0.000103962 -0.000097605 0.003007602 16 1 -0.000050300 0.003110173 0.029651295 ------------------------------------------------------------------- Cartesian Forces: Max 0.030442832 RMS 0.010334710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018470702 RMS 0.004179645 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07460 0.01174 0.01213 0.01395 0.01613 Eigenvalues --- 0.01784 0.02055 0.02283 0.02983 0.03173 Eigenvalues --- 0.03321 0.03436 0.03458 0.03951 0.04595 Eigenvalues --- 0.05875 0.06044 0.07842 0.08056 0.08520 Eigenvalues --- 0.08675 0.10484 0.10722 0.11287 0.14907 Eigenvalues --- 0.15133 0.16086 0.16967 0.30631 0.32660 Eigenvalues --- 0.32850 0.36131 0.38423 0.38483 0.39089 Eigenvalues --- 0.40150 0.40195 0.40293 0.40357 0.42603 Eigenvalues --- 0.49940 0.53551 Eigenvectors required to have negative eigenvalues: R4 A8 A17 A23 A36 1 0.43444 -0.21347 0.21090 -0.21003 -0.20709 A18 A32 D35 D34 D3 1 -0.20449 0.20418 -0.16541 -0.16139 -0.15976 RFO step: Lambda0=2.861698970D-06 Lambda=-2.95532492D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.02654821 RMS(Int)= 0.00088799 Iteration 2 RMS(Cart)= 0.00065140 RMS(Int)= 0.00044864 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00044864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59892 0.00064 0.00000 0.00507 0.00505 2.60397 R2 2.02763 0.00014 0.00000 0.00085 0.00085 2.02848 R3 2.00700 -0.00126 0.00000 0.00299 0.00322 2.01022 R4 3.88125 0.00491 0.00000 -0.01583 -0.01590 3.86535 R5 4.04389 0.01670 0.00000 0.13426 0.13410 4.17799 R6 2.03274 0.00005 0.00000 -0.00025 -0.00025 2.03248 R7 2.61761 -0.00144 0.00000 -0.00046 -0.00042 2.61718 R8 4.11593 0.01491 0.00000 0.11970 0.11968 4.23561 R9 2.02794 0.00025 0.00000 0.00102 0.00102 2.02897 R10 2.00183 0.00053 0.00000 0.00428 0.00421 2.00605 R11 3.98641 0.01847 0.00000 0.13344 0.13333 4.11974 R12 4.06321 0.01640 0.00000 0.11732 0.11737 4.18058 R13 2.60108 0.00110 0.00000 0.00452 0.00448 2.60556 R14 2.02790 0.00018 0.00000 0.00075 0.00075 2.02865 R15 2.00649 -0.00104 0.00000 0.00299 0.00335 2.00984 R16 2.03258 0.00004 0.00000 -0.00027 -0.00027 2.03231 R17 2.61765 -0.00157 0.00000 -0.00059 -0.00057 2.61707 R18 2.02816 0.00027 0.00000 0.00099 0.00099 2.02915 R19 2.00023 0.00039 0.00000 0.00448 0.00460 2.00483 A1 2.11489 -0.00090 0.00000 -0.00587 -0.00639 2.10850 A2 2.11017 0.00029 0.00000 -0.00737 -0.00882 2.10136 A3 1.75103 0.00064 0.00000 0.00198 0.00170 1.75273 A4 1.52466 0.00180 0.00000 0.00466 0.00514 1.52980 A5 2.03256 -0.00120 0.00000 -0.00566 -0.00724 2.02532 A6 1.73069 0.00117 0.00000 0.00753 0.00743 1.73812 A7 1.46221 0.00157 0.00000 0.01228 0.01235 1.47456 A8 1.94046 0.00389 0.00000 0.06075 0.06039 2.00085 A9 2.07243 0.00044 0.00000 0.00089 0.00077 2.07320 A10 2.13580 -0.00138 0.00000 -0.00834 -0.00892 2.12688 A11 2.06740 0.00048 0.00000 0.00253 0.00241 2.06982 A12 2.10160 -0.00057 0.00000 -0.00295 -0.00356 2.09804 A13 2.12360 -0.00011 0.00000 -0.00900 -0.01022 2.11338 A14 1.55143 0.00156 0.00000 0.00453 0.00470 1.55613 A15 2.02651 -0.00075 0.00000 -0.00628 -0.00713 2.01938 A16 1.46069 0.00068 0.00000 0.00424 0.00422 1.46492 A17 1.93315 0.00291 0.00000 0.05902 0.05902 1.99217 A18 1.20788 -0.00305 0.00000 -0.05841 -0.05861 1.14926 A19 1.74902 0.00116 0.00000 0.00522 0.00506 1.75409 A20 1.76984 -0.00036 0.00000 -0.00320 -0.00337 1.76647 A21 1.52517 0.00223 0.00000 0.00831 0.00857 1.53375 A22 1.50605 0.00005 0.00000 0.00099 0.00114 1.50719 A23 1.89611 0.00476 0.00000 0.06787 0.06767 1.96378 A24 2.11312 -0.00094 0.00000 -0.00527 -0.00575 2.10736 A25 2.11557 0.00046 0.00000 -0.00774 -0.00924 2.10633 A26 2.02886 -0.00128 0.00000 -0.00577 -0.00728 2.02158 A27 2.06932 0.00030 0.00000 0.00170 0.00160 2.07092 A28 2.14080 -0.00099 0.00000 -0.00929 -0.00989 2.13091 A29 2.06676 0.00029 0.00000 0.00316 0.00307 2.06983 A30 1.58080 -0.00037 0.00000 -0.00375 -0.00359 1.57721 A31 1.46963 0.00116 0.00000 0.00545 0.00535 1.47499 A32 1.88643 0.00417 0.00000 0.06698 0.06712 1.95355 A33 2.10140 -0.00050 0.00000 -0.00276 -0.00335 2.09805 A34 2.12797 -0.00008 0.00000 -0.00903 -0.01014 2.11783 A35 2.02416 -0.00072 0.00000 -0.00600 -0.00702 2.01714 A36 1.24193 -0.00397 0.00000 -0.06591 -0.06590 1.17603 D1 -0.11282 -0.00423 0.00000 -0.04382 -0.04372 -0.15654 D2 -3.12060 -0.00017 0.00000 -0.00060 -0.00057 -3.12117 D3 -3.00490 0.00465 0.00000 0.04768 0.04758 -2.95732 D4 0.27051 0.00871 0.00000 0.09090 0.09074 0.36125 D5 1.76203 -0.00270 0.00000 -0.03543 -0.03589 1.72615 D6 -1.24574 0.00136 0.00000 0.00779 0.00727 -1.23847 D7 1.30262 -0.00114 0.00000 -0.02565 -0.02522 1.27740 D8 -1.70516 0.00292 0.00000 0.01758 0.01793 -1.68722 D9 0.96184 0.00024 0.00000 0.00337 0.00382 0.96567 D10 3.14077 -0.00048 0.00000 -0.00154 -0.00174 3.13903 D11 3.12987 -0.00014 0.00000 0.00023 0.00003 3.12990 D12 -0.97439 -0.00086 0.00000 -0.00468 -0.00554 -0.97993 D13 3.12863 -0.00085 0.00000 -0.00504 -0.00506 3.12357 D14 -0.29028 -0.00714 0.00000 -0.08465 -0.08447 -0.37475 D15 1.69710 -0.00263 0.00000 -0.01298 -0.01310 1.68400 D16 0.12049 0.00321 0.00000 0.03818 0.03813 0.15862 D17 2.98475 -0.00309 0.00000 -0.04143 -0.04128 2.94348 D18 -1.31105 0.00143 0.00000 0.03024 0.03009 -1.28096 D19 1.69567 0.00436 0.00000 0.04870 0.04849 1.74416 D20 -1.71200 -0.00166 0.00000 -0.02715 -0.02696 -1.73896 D21 -0.08624 0.00034 0.00000 0.00552 0.00539 -0.08085 D22 -1.98461 -0.00121 0.00000 -0.01217 -0.01252 -1.99712 D23 2.19079 -0.00036 0.00000 -0.00818 -0.00793 2.18287 D24 0.17371 0.00002 0.00000 -0.00648 -0.00646 0.16725 D25 -1.99498 -0.00060 0.00000 -0.01002 -0.01023 -2.00521 D26 2.18493 -0.00008 0.00000 -0.00740 -0.00699 2.17794 D27 0.16967 0.00014 0.00000 -0.00568 -0.00569 0.16399 D28 1.81465 -0.00383 0.00000 -0.04423 -0.04469 1.76995 D29 -1.20446 -0.00005 0.00000 -0.00174 -0.00226 -1.20672 D30 1.36109 -0.00228 0.00000 -0.03499 -0.03461 1.32648 D31 -1.65802 0.00150 0.00000 0.00750 0.00783 -1.65019 D32 -0.10639 -0.00381 0.00000 -0.04180 -0.04172 -0.14811 D33 -3.12550 -0.00003 0.00000 0.00070 0.00071 -3.12479 D34 -2.99754 0.00483 0.00000 0.04912 0.04904 -2.94849 D35 0.26654 0.00861 0.00000 0.09161 0.09148 0.35802 D36 1.66611 -0.00236 0.00000 -0.00935 -0.00941 1.65670 D37 3.12545 -0.00120 0.00000 -0.00508 -0.00512 3.12033 D38 -0.28584 -0.00711 0.00000 -0.08528 -0.08520 -0.37104 D39 -1.35317 0.00142 0.00000 0.03318 0.03310 -1.32007 D40 0.10617 0.00257 0.00000 0.03745 0.03739 0.14356 D41 2.97807 -0.00334 0.00000 -0.04275 -0.04269 2.93537 D42 -0.08386 0.00028 0.00000 0.00539 0.00520 -0.07866 D43 1.70450 0.00273 0.00000 0.04394 0.04373 1.74822 D44 -1.69559 -0.00291 0.00000 -0.03243 -0.03229 -1.72788 Item Value Threshold Converged? Maximum Force 0.018471 0.000450 NO RMS Force 0.004180 0.000300 NO Maximum Displacement 0.129762 0.001800 NO RMS Displacement 0.026669 0.001200 NO Predicted change in Energy=-1.346805D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.536546 -0.366117 -0.206043 2 6 0 -0.572285 0.451771 -0.224137 3 1 0 1.525757 0.047617 -0.256366 4 1 0 0.448682 -1.397541 -0.451068 5 1 0 -0.432899 1.515107 -0.142390 6 6 0 -1.857443 -0.056916 -0.136359 7 1 0 -2.702020 0.606020 -0.136344 8 1 0 -2.065298 -1.067347 -0.386810 9 6 0 0.518966 -0.970231 1.748087 10 6 0 -0.753874 -1.492579 1.838209 11 1 0 1.378868 -1.612285 1.775813 12 1 0 0.700378 0.056530 1.957890 13 1 0 -0.877285 -2.560152 1.797617 14 6 0 -1.882986 -0.692393 1.785814 15 1 0 -2.860611 -1.133291 1.839347 16 1 0 -1.835415 0.344246 2.006373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377960 0.000000 3 H 1.073428 2.136857 0.000000 4 H 1.063764 2.124577 1.812866 0.000000 5 H 2.117281 1.075544 2.450071 3.058756 0.000000 6 C 2.414880 1.384955 3.386941 2.685988 2.121466 7 H 3.382044 2.137118 4.266183 3.747030 2.444460 8 H 2.700739 2.136181 3.762424 2.536386 3.064887 9 C 2.045455 2.665067 2.463224 2.241387 3.264484 10 C 2.667033 2.840201 3.457769 2.587656 3.615518 11 H 2.488010 3.473777 2.628042 2.422882 4.091771 12 H 2.210899 2.556780 2.363103 2.825022 2.796952 13 H 3.290495 3.640356 4.098038 2.857697 4.535288 14 C 3.150886 2.658374 4.041985 3.307197 3.270134 15 H 4.038917 3.465086 5.002677 4.033268 4.103057 16 H 3.320482 2.565587 4.062690 3.780204 2.820487 6 7 8 9 10 6 C 0.000000 7 H 1.073683 0.000000 8 H 1.061555 1.807845 0.000000 9 C 3.167428 4.050975 3.353452 0.000000 10 C 2.679162 3.478254 2.617511 1.378801 0.000000 11 H 4.068082 5.023034 4.103191 1.073515 2.137010 12 H 3.307748 4.032873 3.796009 1.063562 2.128124 13 H 3.311671 4.134551 2.900269 2.116559 1.075450 14 C 2.024656 2.459956 2.212267 2.418262 1.384896 15 H 2.463401 2.636988 2.364877 3.384739 2.137154 16 H 2.180073 2.326105 2.787968 2.708814 2.138209 11 12 13 14 15 11 H 0.000000 12 H 1.810648 0.000000 13 H 2.447275 3.059695 0.000000 14 C 3.389099 2.695230 2.121344 0.000000 15 H 4.266926 3.756377 2.443615 1.073782 0.000000 16 H 3.769986 2.552524 3.065473 1.060910 1.806112 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 -0.845350 -1.301083 0.290277 2 6 0 -1.385206 -0.154814 -0.251383 3 1 0 -1.057501 -2.263226 -0.135775 4 1 0 -0.477158 -1.303157 1.288287 5 1 0 -1.903119 -0.220496 -1.191727 6 6 0 -1.107163 1.099439 0.265956 7 1 0 -1.529277 1.976478 -0.187273 8 1 0 -0.762539 1.216998 1.263109 9 6 0 1.107368 -1.097480 -0.283588 10 6 0 1.395738 0.144010 0.242374 11 1 0 1.541701 -1.985323 0.135370 12 1 0 0.718381 -1.192463 -1.268896 13 1 0 1.951037 0.198275 1.161771 14 6 0 0.836159 1.305441 -0.263477 15 1 0 1.066851 2.254842 0.181974 16 1 0 0.442347 1.345004 -1.247792 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6212124 4.0952185 2.4785658 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 233.0791553864 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 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair_ts_opt_hf_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999431 -0.001263 0.005829 0.033208 Ang= -3.87 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724608. 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) = -231.602594844 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0008 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 -0.001935081 -0.005656694 0.005950333 2 6 -0.001275371 0.002477077 -0.024260202 3 1 -0.000017239 0.000252017 -0.002892389 4 1 0.001398711 -0.001192540 -0.017394603 5 1 -0.000000799 -0.000176644 0.002732565 6 6 0.002544828 -0.006092492 0.009276956 7 1 -0.000269355 0.000051517 -0.002392208 8 1 -0.001501070 -0.002111113 -0.020114750 9 6 -0.001869710 0.006292992 -0.006372011 10 6 -0.000553301 -0.001697515 0.022718807 11 1 0.000029114 -0.000317035 0.001638782 12 1 0.002180101 0.000645169 0.019226773 13 1 -0.000202626 0.000120192 -0.003219762 14 6 0.001495058 0.005134921 -0.009979891 15 1 -0.000076779 -0.000141479 0.002623206 16 1 0.000053518 0.002411627 0.022458394 ------------------------------------------------------------------- Cartesian Forces: Max 0.024260202 RMS 0.008129807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013284659 RMS 0.003103297 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07424 0.01180 0.01237 0.01416 0.01764 Eigenvalues --- 0.01862 0.02069 0.02267 0.03018 0.03181 Eigenvalues --- 0.03313 0.03443 0.03450 0.03940 0.04569 Eigenvalues --- 0.05813 0.05949 0.07809 0.07993 0.08382 Eigenvalues --- 0.08556 0.10413 0.10637 0.11139 0.14786 Eigenvalues --- 0.15018 0.16027 0.16850 0.30201 0.32531 Eigenvalues --- 0.32683 0.35959 0.38369 0.38461 0.39087 Eigenvalues --- 0.40149 0.40193 0.40291 0.40356 0.42580 Eigenvalues --- 0.49927 0.53586 Eigenvectors required to have negative eigenvalues: R4 A17 A8 A36 A23 1 -0.43427 -0.21148 0.20953 0.20781 0.20656 A18 A32 D35 D34 D3 1 0.20590 -0.20545 0.16318 0.16044 0.15875 RFO step: Lambda0=8.929949611D-07 Lambda=-2.00046526D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.588 Iteration 1 RMS(Cart)= 0.02681335 RMS(Int)= 0.00099373 Iteration 2 RMS(Cart)= 0.00071339 RMS(Int)= 0.00052422 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00052422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60397 0.00076 0.00000 0.00737 0.00737 2.61134 R2 2.02848 0.00022 0.00000 0.00134 0.00134 2.02982 R3 2.01022 -0.00018 0.00000 0.00552 0.00577 2.01599 R4 3.86535 0.00285 0.00000 -0.02628 -0.02624 3.83911 R5 4.17799 0.01195 0.00000 0.12959 0.12934 4.30734 R6 2.03248 0.00003 0.00000 -0.00030 -0.00030 2.03219 R7 2.61718 -0.00015 0.00000 0.00077 0.00079 2.61797 R8 4.23561 0.01062 0.00000 0.11336 0.11331 4.34892 R9 2.02897 0.00024 0.00000 0.00129 0.00129 2.03025 R10 2.00605 0.00098 0.00000 0.00667 0.00658 2.01263 R11 4.11974 0.01328 0.00000 0.13439 0.13426 4.25400 R12 4.18058 0.01179 0.00000 0.11720 0.11726 4.29784 R13 2.60556 0.00102 0.00000 0.00673 0.00671 2.61226 R14 2.02865 0.00026 0.00000 0.00123 0.00123 2.02988 R15 2.00984 -0.00009 0.00000 0.00558 0.00599 2.01583 R16 2.03231 0.00003 0.00000 -0.00031 -0.00031 2.03200 R17 2.61707 -0.00015 0.00000 0.00068 0.00067 2.61775 R18 2.02915 0.00026 0.00000 0.00122 0.00122 2.03037 R19 2.00483 0.00089 0.00000 0.00696 0.00707 2.01189 A1 2.10850 -0.00082 0.00000 -0.00875 -0.00938 2.09913 A2 2.10136 -0.00001 0.00000 -0.00958 -0.01124 2.09011 A3 1.75273 0.00060 0.00000 0.00528 0.00501 1.75774 A4 1.52980 0.00135 0.00000 0.00848 0.00906 1.53886 A5 2.02532 -0.00107 0.00000 -0.00949 -0.01130 2.01402 A6 1.73812 0.00083 0.00000 0.00793 0.00779 1.74591 A7 1.47456 0.00108 0.00000 0.01223 0.01232 1.48688 A8 2.00085 0.00310 0.00000 0.06227 0.06186 2.06271 A9 2.07320 0.00026 0.00000 -0.00007 -0.00032 2.07287 A10 2.12688 -0.00107 0.00000 -0.00994 -0.01065 2.11623 A11 2.06982 0.00030 0.00000 0.00209 0.00183 2.07165 A12 2.09804 -0.00046 0.00000 -0.00439 -0.00512 2.09292 A13 2.11338 -0.00044 0.00000 -0.01258 -0.01393 2.09944 A14 1.55613 0.00111 0.00000 0.00618 0.00642 1.56255 A15 2.01938 -0.00063 0.00000 -0.00830 -0.00933 2.01005 A16 1.46492 0.00059 0.00000 0.00785 0.00782 1.47274 A17 1.99217 0.00263 0.00000 0.05900 0.05904 2.05121 A18 1.14926 -0.00274 0.00000 -0.05897 -0.05922 1.09004 A19 1.75409 0.00085 0.00000 0.00740 0.00725 1.76134 A20 1.76647 -0.00019 0.00000 -0.00258 -0.00278 1.76369 A21 1.53375 0.00153 0.00000 0.01071 0.01106 1.54480 A22 1.50719 0.00003 0.00000 0.00095 0.00109 1.50828 A23 1.96378 0.00383 0.00000 0.07101 0.07081 2.03458 A24 2.10736 -0.00082 0.00000 -0.00795 -0.00854 2.09883 A25 2.10633 0.00002 0.00000 -0.01087 -0.01260 2.09374 A26 2.02158 -0.00104 0.00000 -0.00877 -0.01053 2.01105 A27 2.07092 0.00021 0.00000 0.00110 0.00086 2.07178 A28 2.13091 -0.00083 0.00000 -0.01139 -0.01214 2.11877 A29 2.06983 0.00018 0.00000 0.00283 0.00259 2.07242 A30 1.57721 -0.00014 0.00000 -0.00062 -0.00038 1.57683 A31 1.47499 0.00081 0.00000 0.00729 0.00715 1.48214 A32 1.95355 0.00357 0.00000 0.06829 0.06850 2.02205 A33 2.09805 -0.00042 0.00000 -0.00410 -0.00483 2.09323 A34 2.11783 -0.00041 0.00000 -0.01340 -0.01473 2.10310 A35 2.01714 -0.00061 0.00000 -0.00771 -0.00891 2.00823 A36 1.17603 -0.00340 0.00000 -0.06669 -0.06676 1.10927 D1 -0.15654 -0.00333 0.00000 -0.05172 -0.05153 -0.20807 D2 -3.12117 -0.00001 0.00000 0.00032 0.00041 -3.12076 D3 -2.95732 0.00340 0.00000 0.04575 0.04559 -2.91173 D4 0.36125 0.00671 0.00000 0.09778 0.09753 0.45877 D5 1.72615 -0.00222 0.00000 -0.04174 -0.04222 1.68393 D6 -1.23847 0.00110 0.00000 0.01029 0.00972 -1.22876 D7 1.27740 -0.00115 0.00000 -0.03116 -0.03069 1.24671 D8 -1.68722 0.00217 0.00000 0.02087 0.02125 -1.66597 D9 0.96567 0.00031 0.00000 0.00465 0.00524 0.97091 D10 3.13903 -0.00033 0.00000 -0.00216 -0.00235 3.13668 D11 3.12990 -0.00009 0.00000 -0.00030 -0.00047 3.12942 D12 -0.97993 -0.00073 0.00000 -0.00711 -0.00806 -0.98799 D13 3.12357 -0.00058 0.00000 -0.00622 -0.00627 3.11730 D14 -0.37475 -0.00575 0.00000 -0.09092 -0.09066 -0.46541 D15 1.68400 -0.00197 0.00000 -0.01938 -0.01952 1.66448 D16 0.15862 0.00273 0.00000 0.04592 0.04584 0.20446 D17 2.94348 -0.00243 0.00000 -0.03877 -0.03855 2.90493 D18 -1.28096 0.00135 0.00000 0.03276 0.03259 -1.24837 D19 1.74416 0.00339 0.00000 0.04946 0.04915 1.79331 D20 -1.73896 -0.00153 0.00000 -0.03081 -0.03054 -1.76950 D21 -0.08085 0.00026 0.00000 0.00546 0.00534 -0.07551 D22 -1.99712 -0.00093 0.00000 -0.01285 -0.01320 -2.01032 D23 2.18287 -0.00028 0.00000 -0.00698 -0.00666 2.17621 D24 0.16725 -0.00010 0.00000 -0.00701 -0.00699 0.16026 D25 -2.00521 -0.00050 0.00000 -0.01020 -0.01049 -2.01570 D26 2.17794 -0.00005 0.00000 -0.00579 -0.00535 2.17259 D27 0.16399 -0.00002 0.00000 -0.00616 -0.00615 0.15784 D28 1.76995 -0.00302 0.00000 -0.05162 -0.05210 1.71786 D29 -1.20672 0.00012 0.00000 0.00100 0.00044 -1.20629 D30 1.32648 -0.00201 0.00000 -0.04203 -0.04159 1.28489 D31 -1.65019 0.00113 0.00000 0.01059 0.01094 -1.63926 D32 -0.14811 -0.00305 0.00000 -0.05033 -0.05017 -0.19828 D33 -3.12479 0.00010 0.00000 0.00229 0.00236 -3.12243 D34 -2.94849 0.00352 0.00000 0.04649 0.04636 -2.90213 D35 0.35802 0.00666 0.00000 0.09911 0.09889 0.45691 D36 1.65670 -0.00165 0.00000 -0.01406 -0.01412 1.64258 D37 3.12033 -0.00077 0.00000 -0.00575 -0.00581 3.11452 D38 -0.37104 -0.00575 0.00000 -0.09218 -0.09200 -0.46304 D39 -1.32007 0.00149 0.00000 0.03869 0.03859 -1.28149 D40 0.14356 0.00237 0.00000 0.04700 0.04690 0.19046 D41 2.93537 -0.00261 0.00000 -0.03944 -0.03930 2.89608 D42 -0.07866 0.00021 0.00000 0.00514 0.00495 -0.07371 D43 1.74822 0.00241 0.00000 0.04681 0.04646 1.79469 D44 -1.72788 -0.00232 0.00000 -0.03510 -0.03491 -1.76279 Item Value Threshold Converged? Maximum Force 0.013285 0.000450 NO RMS Force 0.003103 0.000300 NO Maximum Displacement 0.129868 0.001800 NO RMS Displacement 0.026950 0.001200 NO Predicted change in Energy=-9.916679D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535076 -0.381223 -0.203917 2 6 0 -0.574434 0.441710 -0.240054 3 1 0 1.522180 0.037651 -0.266682 4 1 0 0.449573 -1.399065 -0.511794 5 1 0 -0.435241 1.502968 -0.136076 6 6 0 -1.855834 -0.074487 -0.136084 7 1 0 -2.702293 0.587099 -0.144257 8 1 0 -2.059001 -1.073729 -0.443564 9 6 0 0.516954 -0.954103 1.745123 10 6 0 -0.755869 -1.482926 1.850748 11 1 0 1.375387 -1.598954 1.778201 12 1 0 0.698101 0.058749 2.026613 13 1 0 -0.879855 -2.548679 1.779740 14 6 0 -1.880066 -0.675937 1.788534 15 1 0 -2.858981 -1.114739 1.848282 16 1 0 -1.826615 0.348103 2.074823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381860 0.000000 3 H 1.074137 2.135360 0.000000 4 H 1.066818 2.123885 1.809618 0.000000 5 H 2.120447 1.075386 2.448613 3.057100 0.000000 6 C 2.411460 1.385372 3.382397 2.685250 2.122841 7 H 3.379610 2.134971 4.261813 3.743554 2.445079 8 H 2.695594 2.131176 3.753839 2.530503 3.061130 9 C 2.031571 2.660893 2.457929 2.301349 3.237713 10 C 2.664946 2.847560 3.461960 2.653626 3.600811 11 H 2.473416 3.469794 2.623275 2.478137 4.069982 12 H 2.279346 2.627505 2.436955 2.937771 2.836804 13 H 3.261102 3.621502 4.080039 2.887927 4.503763 14 C 3.144778 2.658755 4.038365 3.352856 3.246424 15 H 4.033508 3.464511 4.999564 4.073982 4.082228 16 H 3.361869 2.633511 4.097981 3.863188 2.856171 6 7 8 9 10 6 C 0.000000 7 H 1.074363 0.000000 8 H 1.065038 1.806034 0.000000 9 C 3.153218 4.038392 3.382338 0.000000 10 C 2.672288 3.471831 2.670106 1.382349 0.000000 11 H 4.053305 5.010205 4.123970 1.074167 2.135645 12 H 3.349267 4.068723 3.871162 1.066733 2.126433 13 H 3.277886 4.105623 2.917009 2.120128 1.075288 14 C 2.016552 2.450917 2.274317 2.413496 1.385251 15 H 2.454819 2.625074 2.427799 3.381328 2.135098 16 H 2.251121 2.397551 2.901360 2.701251 2.132926 11 12 13 14 15 11 H 0.000000 12 H 1.807873 0.000000 13 H 2.447059 3.057706 0.000000 14 C 3.383791 2.691354 2.123125 0.000000 15 H 4.262540 3.749894 2.444958 1.074426 0.000000 16 H 3.759234 2.541700 3.061825 1.064649 1.804718 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 -0.909941 -1.254110 0.281431 2 6 0 -1.394231 -0.079514 -0.262006 3 1 0 -1.178518 -2.200936 -0.148868 4 1 0 -0.622482 -1.283339 1.308375 5 1 0 -1.876366 -0.113898 -1.222640 6 6 0 -1.041455 1.153678 0.261485 7 1 0 -1.412748 2.054220 -0.191749 8 1 0 -0.764834 1.243058 1.286081 9 6 0 1.040795 -1.152261 -0.276723 10 6 0 1.401844 0.071376 0.255483 11 1 0 1.424188 -2.061437 0.147828 12 1 0 0.734727 -1.220342 -1.296334 13 1 0 1.914335 0.092544 1.200549 14 6 0 0.904012 1.257291 -0.258998 15 1 0 1.180853 2.193956 0.188673 16 1 0 0.594708 1.317417 -1.275950 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6159048 4.0897116 2.4854979 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 232.8490211589 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= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair_ts_opt_hf_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999619 -0.000839 0.006181 0.026892 Ang= -3.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.612353141 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 -0.001384791 -0.003636208 0.004985399 2 6 -0.000456104 0.002027669 -0.017230242 3 1 0.000061348 0.000207671 -0.001918019 4 1 0.001190326 -0.000937812 -0.010731226 5 1 -0.000028066 -0.000171711 0.002435033 6 6 0.001189892 -0.004068416 0.006872319 7 1 -0.000187836 0.000096375 -0.001866258 8 1 -0.001186302 -0.001474035 -0.013044741 9 6 -0.001202957 0.004350867 -0.005247843 10 6 0.000097304 -0.001793067 0.016407893 11 1 0.000072067 -0.000319777 0.001199422 12 1 0.001648406 0.000341841 0.011938563 13 1 -0.000212972 0.000162585 -0.002935362 14 6 0.000529296 0.003860172 -0.007456883 15 1 -0.000055496 -0.000182635 0.001986971 16 1 -0.000074114 0.001536481 0.014604975 ------------------------------------------------------------------- Cartesian Forces: Max 0.017230242 RMS 0.005547532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008550751 RMS 0.002014826 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07375 0.01180 0.01244 0.01417 0.01755 Eigenvalues --- 0.01959 0.02215 0.02243 0.03049 0.03180 Eigenvalues --- 0.03300 0.03431 0.03467 0.03925 0.04532 Eigenvalues --- 0.05702 0.05855 0.07770 0.07940 0.08186 Eigenvalues --- 0.08452 0.10324 0.10531 0.10947 0.14589 Eigenvalues --- 0.14835 0.15947 0.16695 0.29689 0.32328 Eigenvalues --- 0.32477 0.35729 0.38266 0.38446 0.39084 Eigenvalues --- 0.40147 0.40191 0.40288 0.40353 0.42550 Eigenvalues --- 0.49909 0.53642 Eigenvectors required to have negative eigenvalues: R4 A17 A36 A8 A18 1 -0.43413 -0.21141 0.20791 0.20671 0.20669 A32 A23 D35 D34 D19 1 -0.20611 0.20438 0.16164 0.15982 -0.15921 RFO step: Lambda0=1.018159656D-06 Lambda=-1.04229962D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.765 Iteration 1 RMS(Cart)= 0.02711491 RMS(Int)= 0.00106441 Iteration 2 RMS(Cart)= 0.00076583 RMS(Int)= 0.00059173 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00059173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61134 0.00092 0.00000 0.00936 0.00937 2.62070 R2 2.02982 0.00025 0.00000 0.00193 0.00193 2.03175 R3 2.01599 0.00034 0.00000 0.00778 0.00802 2.02402 R4 3.83911 0.00156 0.00000 -0.03121 -0.03103 3.80808 R5 4.30734 0.00731 0.00000 0.12236 0.12201 4.42935 R6 2.03219 0.00006 0.00000 -0.00012 -0.00012 2.03206 R7 2.61797 0.00064 0.00000 0.00238 0.00238 2.62035 R8 4.34892 0.00642 0.00000 0.10326 0.10318 4.45210 R9 2.03025 0.00022 0.00000 0.00165 0.00165 2.03190 R10 2.01263 0.00108 0.00000 0.00878 0.00866 2.02129 R11 4.25400 0.00855 0.00000 0.14044 0.14028 4.39429 R12 4.29784 0.00758 0.00000 0.12091 0.12100 4.41884 R13 2.61226 0.00108 0.00000 0.00874 0.00874 2.62101 R14 2.02988 0.00029 0.00000 0.00184 0.00184 2.03172 R15 2.01583 0.00032 0.00000 0.00788 0.00835 2.02418 R16 2.03200 0.00006 0.00000 -0.00011 -0.00011 2.03189 R17 2.61775 0.00074 0.00000 0.00241 0.00240 2.62015 R18 2.03037 0.00024 0.00000 0.00156 0.00156 2.03193 R19 2.01189 0.00099 0.00000 0.00915 0.00927 2.02117 A1 2.09913 -0.00065 0.00000 -0.01214 -0.01285 2.08627 A2 2.09011 -0.00005 0.00000 -0.01073 -0.01250 2.07761 A3 1.75774 0.00060 0.00000 0.01015 0.00995 1.76769 A4 1.53886 0.00109 0.00000 0.01633 0.01694 1.55580 A5 2.01402 -0.00090 0.00000 -0.01443 -0.01635 1.99767 A6 1.74591 0.00052 0.00000 0.00864 0.00847 1.75438 A7 1.48688 0.00059 0.00000 0.01039 0.01052 1.49739 A8 2.06271 0.00190 0.00000 0.05874 0.05826 2.12097 A9 2.07287 0.00011 0.00000 -0.00234 -0.00287 2.07000 A10 2.11623 -0.00072 0.00000 -0.01074 -0.01163 2.10460 A11 2.07165 0.00012 0.00000 -0.00001 -0.00055 2.07110 A12 2.09292 -0.00033 0.00000 -0.00704 -0.00794 2.08498 A13 2.09944 -0.00049 0.00000 -0.01505 -0.01652 2.08292 A14 1.56255 0.00078 0.00000 0.00860 0.00890 1.57145 A15 2.01005 -0.00048 0.00000 -0.01142 -0.01263 1.99742 A16 1.47274 0.00052 0.00000 0.01183 0.01183 1.48457 A17 2.05121 0.00171 0.00000 0.05754 0.05760 2.10881 A18 1.09004 -0.00182 0.00000 -0.05845 -0.05872 1.03132 A19 1.76134 0.00061 0.00000 0.01071 0.01062 1.77196 A20 1.76369 -0.00003 0.00000 -0.00168 -0.00190 1.76179 A21 1.54480 0.00104 0.00000 0.01648 0.01687 1.56167 A22 1.50828 -0.00001 0.00000 -0.00116 -0.00103 1.50725 A23 2.03458 0.00248 0.00000 0.07031 0.07008 2.10467 A24 2.09883 -0.00065 0.00000 -0.01140 -0.01207 2.08676 A25 2.09374 -0.00007 0.00000 -0.01284 -0.01472 2.07902 A26 2.01105 -0.00084 0.00000 -0.01290 -0.01481 1.99624 A27 2.07178 0.00010 0.00000 -0.00110 -0.00169 2.07008 A28 2.11877 -0.00056 0.00000 -0.01260 -0.01357 2.10520 A29 2.07242 0.00001 0.00000 0.00067 0.00006 2.07248 A30 1.57683 0.00003 0.00000 0.00258 0.00285 1.57968 A31 1.48214 0.00056 0.00000 0.00921 0.00908 1.49122 A32 2.02205 0.00238 0.00000 0.06921 0.06949 2.09155 A33 2.09323 -0.00033 0.00000 -0.00682 -0.00774 2.08548 A34 2.10310 -0.00047 0.00000 -0.01670 -0.01824 2.08486 A35 2.00823 -0.00047 0.00000 -0.01062 -0.01202 1.99621 A36 1.10927 -0.00225 0.00000 -0.06702 -0.06714 1.04213 D1 -0.20807 -0.00235 0.00000 -0.06258 -0.06227 -0.27034 D2 -3.12076 0.00009 0.00000 0.00317 0.00334 -3.11742 D3 -2.91173 0.00202 0.00000 0.03779 0.03761 -2.87412 D4 0.45877 0.00445 0.00000 0.10355 0.10321 0.56198 D5 1.68393 -0.00156 0.00000 -0.04991 -0.05037 1.63356 D6 -1.22876 0.00087 0.00000 0.01584 0.01523 -1.21353 D7 1.24671 -0.00095 0.00000 -0.03963 -0.03919 1.20753 D8 -1.66597 0.00148 0.00000 0.02612 0.02642 -1.63956 D9 0.97091 0.00022 0.00000 0.00167 0.00235 0.97326 D10 3.13668 -0.00027 0.00000 -0.00736 -0.00753 3.12915 D11 3.12942 -0.00009 0.00000 -0.00494 -0.00505 3.12438 D12 -0.98799 -0.00058 0.00000 -0.01397 -0.01493 -1.00292 D13 3.11730 -0.00039 0.00000 -0.00764 -0.00771 3.10959 D14 -0.46541 -0.00389 0.00000 -0.09709 -0.09674 -0.56215 D15 1.66448 -0.00146 0.00000 -0.02685 -0.02697 1.63750 D16 0.20446 0.00205 0.00000 0.05836 0.05823 0.26269 D17 2.90493 -0.00146 0.00000 -0.03109 -0.03080 2.87414 D18 -1.24837 0.00097 0.00000 0.03915 0.03897 -1.20940 D19 1.79331 0.00217 0.00000 0.04978 0.04945 1.84276 D20 -1.76950 -0.00114 0.00000 -0.03451 -0.03412 -1.80362 D21 -0.07551 0.00014 0.00000 0.00457 0.00446 -0.07105 D22 -2.01032 -0.00056 0.00000 -0.01304 -0.01341 -2.02374 D23 2.17621 -0.00010 0.00000 -0.00415 -0.00378 2.17243 D24 0.16026 -0.00007 0.00000 -0.00548 -0.00544 0.15482 D25 -2.01570 -0.00030 0.00000 -0.01021 -0.01062 -2.02632 D26 2.17259 0.00005 0.00000 -0.00269 -0.00222 2.17037 D27 0.15784 -0.00001 0.00000 -0.00451 -0.00445 0.15338 D28 1.71786 -0.00208 0.00000 -0.06280 -0.06323 1.65463 D29 -1.20629 0.00028 0.00000 0.00619 0.00561 -1.20067 D30 1.28489 -0.00155 0.00000 -0.05416 -0.05375 1.23114 D31 -1.63926 0.00081 0.00000 0.01483 0.01509 -1.62416 D32 -0.19828 -0.00220 0.00000 -0.06339 -0.06311 -0.26139 D33 -3.12243 0.00016 0.00000 0.00560 0.00573 -3.11669 D34 -2.90213 0.00206 0.00000 0.03660 0.03646 -2.86567 D35 0.45691 0.00442 0.00000 0.10559 0.10530 0.56221 D36 1.64258 -0.00116 0.00000 -0.01913 -0.01917 1.62341 D37 3.11452 -0.00047 0.00000 -0.00665 -0.00672 3.10780 D38 -0.46304 -0.00391 0.00000 -0.09898 -0.09869 -0.56173 D39 -1.28149 0.00120 0.00000 0.05010 0.04998 -1.23150 D40 0.19046 0.00188 0.00000 0.06258 0.06243 0.25289 D41 2.89608 -0.00155 0.00000 -0.02975 -0.02953 2.86655 D42 -0.07371 0.00010 0.00000 0.00400 0.00382 -0.06989 D43 1.79469 0.00165 0.00000 0.04892 0.04853 1.84321 D44 -1.76279 -0.00159 0.00000 -0.03815 -0.03783 -1.80063 Item Value Threshold Converged? Maximum Force 0.008551 0.000450 NO RMS Force 0.002015 0.000300 NO Maximum Displacement 0.132775 0.001800 NO RMS Displacement 0.027275 0.001200 NO Predicted change in Energy=-5.841313D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.533436 -0.396273 -0.199783 2 6 0 -0.577817 0.431156 -0.260922 3 1 0 1.517157 0.030998 -0.275260 4 1 0 0.455971 -1.398910 -0.568423 5 1 0 -0.439549 1.489394 -0.129281 6 6 0 -1.855523 -0.093172 -0.137272 7 1 0 -2.702892 0.568399 -0.157681 8 1 0 -2.054923 -1.079146 -0.500842 9 6 0 0.515457 -0.937721 1.741182 10 6 0 -0.757919 -1.472662 1.867888 11 1 0 1.370419 -1.588494 1.779464 12 1 0 0.700584 0.056613 2.093878 13 1 0 -0.883420 -2.534835 1.757630 14 6 0 -1.877034 -0.657609 1.792309 15 1 0 -2.856548 -1.095681 1.861664 16 1 0 -1.818319 0.350383 2.145085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386816 0.000000 3 H 1.075157 2.132896 0.000000 4 H 1.071063 2.124244 1.804632 0.000000 5 H 2.123066 1.075321 2.444775 3.055667 0.000000 6 C 2.408922 1.386630 3.377784 2.689581 2.123573 7 H 3.377305 2.132004 4.255754 3.743986 2.443719 8 H 2.693799 2.126127 3.747407 2.532075 3.056941 9 C 2.015151 2.660355 2.451092 2.355951 3.209603 10 C 2.664859 2.861607 3.468436 2.722972 3.586617 11 H 2.457508 3.469550 2.620339 2.526802 4.048787 12 H 2.343913 2.705490 2.506045 3.044048 2.880139 13 H 3.226824 3.600700 4.059422 2.914587 4.466751 14 C 3.138008 2.662542 4.033553 3.400808 3.220014 15 H 4.028737 3.468316 4.996513 4.119472 4.060586 16 H 3.403917 2.708180 4.133458 3.949119 2.893284 6 7 8 9 10 6 C 0.000000 7 H 1.075234 0.000000 8 H 1.069620 1.803338 0.000000 9 C 3.140605 4.028877 3.413726 0.000000 10 C 2.669906 3.471568 2.729094 1.386976 0.000000 11 H 4.039377 4.999658 4.146346 1.075142 2.133320 12 H 3.396197 4.112797 3.951625 1.071152 2.125320 13 H 3.239962 4.075408 2.931235 2.123182 1.075229 14 C 2.010556 2.446957 2.338349 2.409376 1.386522 15 H 2.450065 2.621169 2.494856 3.377852 2.132229 16 H 2.325356 2.476436 3.016697 2.696082 2.127153 11 12 13 14 15 11 H 0.000000 12 H 1.803860 0.000000 13 H 2.444551 3.055770 0.000000 14 C 3.378263 2.691686 2.124252 0.000000 15 H 4.256391 3.746317 2.444426 1.075251 0.000000 16 H 3.749796 2.536492 3.057554 1.069555 1.802595 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 -0.952724 -1.218210 0.270548 2 6 0 -1.402532 -0.023798 -0.271957 3 1 0 -1.263969 -2.149607 -0.167162 4 1 0 -0.748876 -1.268026 1.320853 5 1 0 -1.839595 -0.036889 -1.254362 6 6 0 -0.992149 1.190353 0.257350 7 1 0 -1.328507 2.105561 -0.195845 8 1 0 -0.789319 1.263676 1.305000 9 6 0 0.988923 -1.189309 -0.267971 10 6 0 1.407285 0.019459 0.268271 11 1 0 1.334809 -2.110174 0.165965 12 1 0 0.772849 -1.247922 -1.315465 13 1 0 1.864346 0.020225 1.241519 14 6 0 0.951710 1.219746 -0.255374 15 1 0 1.263174 2.145521 0.194176 16 1 0 0.732015 1.288194 -1.299881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6107146 4.0761483 2.4880498 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 232.5107357263 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= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair_ts_opt_hf_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 -0.000471 0.006607 0.019486 Ang= -2.36 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.618041349 A.U. after 11 cycles NFock= 11 Conv=0.90D-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 -0.000375593 -0.001351821 0.002459606 2 6 -0.000058084 0.000999535 -0.008464672 3 1 0.000104805 0.000149464 -0.000781167 4 1 0.000736790 -0.000517321 -0.003985053 5 1 -0.000059214 -0.000057878 0.001582794 6 6 0.000197163 -0.001226130 0.002309678 7 1 -0.000122530 0.000086526 -0.000908759 8 1 -0.000803029 -0.000933068 -0.005414684 9 6 -0.000114562 0.001893854 -0.002534876 10 6 0.000277384 -0.001071444 0.008052276 11 1 0.000078205 -0.000264237 0.000572082 12 1 0.000929973 0.000015465 0.004530305 13 1 -0.000214938 0.000101917 -0.001996885 14 6 -0.000277997 0.001500892 -0.002530114 15 1 -0.000070220 -0.000152858 0.000946968 16 1 -0.000228151 0.000827104 0.006162500 ------------------------------------------------------------------- Cartesian Forces: Max 0.008464672 RMS 0.002455318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004024106 RMS 0.000890767 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07311 0.01179 0.01243 0.01412 0.01737 Eigenvalues --- 0.01942 0.02210 0.02450 0.03079 0.03161 Eigenvalues --- 0.03281 0.03409 0.03483 0.03905 0.04483 Eigenvalues --- 0.05536 0.05765 0.07721 0.07876 0.07939 Eigenvalues --- 0.08356 0.10218 0.10393 0.10703 0.14264 Eigenvalues --- 0.14535 0.15841 0.16491 0.29113 0.32046 Eigenvalues --- 0.32250 0.35453 0.38130 0.38431 0.39080 Eigenvalues --- 0.40145 0.40188 0.40284 0.40350 0.42509 Eigenvalues --- 0.49884 0.53707 Eigenvectors required to have negative eigenvalues: R4 A17 A36 A18 A8 1 0.43429 0.20984 -0.20646 -0.20605 -0.20580 A32 A23 D35 D34 D19 1 0.20528 -0.20448 -0.16211 -0.15992 0.15844 RFO step: Lambda0=7.235583378D-07 Lambda=-2.36904789D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01945361 RMS(Int)= 0.00046587 Iteration 2 RMS(Cart)= 0.00036988 RMS(Int)= 0.00026696 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00026696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62070 0.00103 0.00000 0.00699 0.00697 2.62767 R2 2.03175 0.00021 0.00000 0.00176 0.00176 2.03352 R3 2.02402 0.00035 0.00000 0.00644 0.00652 2.03054 R4 3.80808 0.00078 0.00000 -0.01584 -0.01581 3.79228 R5 4.42935 0.00282 0.00000 0.07261 0.07244 4.50179 R6 2.03206 0.00013 0.00000 0.00051 0.00051 2.03257 R7 2.62035 0.00092 0.00000 0.00310 0.00308 2.62343 R8 4.45210 0.00238 0.00000 0.05561 0.05560 4.50771 R9 2.03190 0.00017 0.00000 0.00147 0.00147 2.03337 R10 2.02129 0.00083 0.00000 0.00752 0.00745 2.02874 R11 4.39429 0.00402 0.00000 0.10607 0.10599 4.50028 R12 4.41884 0.00355 0.00000 0.08909 0.08917 4.50801 R13 2.62101 0.00115 0.00000 0.00676 0.00678 2.62778 R14 2.03172 0.00024 0.00000 0.00176 0.00176 2.03348 R15 2.02418 0.00023 0.00000 0.00644 0.00666 2.03084 R16 2.03189 0.00013 0.00000 0.00056 0.00056 2.03245 R17 2.62015 0.00105 0.00000 0.00339 0.00341 2.62355 R18 2.03193 0.00019 0.00000 0.00143 0.00143 2.03336 R19 2.02117 0.00072 0.00000 0.00781 0.00789 2.02905 A1 2.08627 -0.00029 0.00000 -0.01052 -0.01081 2.07546 A2 2.07761 0.00005 0.00000 -0.00487 -0.00551 2.07210 A3 1.76769 0.00049 0.00000 0.01106 0.01099 1.77868 A4 1.55580 0.00080 0.00000 0.02094 0.02111 1.57690 A5 1.99767 -0.00055 0.00000 -0.01230 -0.01295 1.98472 A6 1.75438 0.00017 0.00000 0.00499 0.00492 1.75931 A7 1.49739 0.00010 0.00000 0.00039 0.00055 1.49794 A8 2.12097 0.00051 0.00000 0.02869 0.02835 2.14931 A9 2.07000 -0.00001 0.00000 -0.00575 -0.00628 2.06372 A10 2.10460 -0.00022 0.00000 -0.00452 -0.00500 2.09961 A11 2.07110 -0.00009 0.00000 -0.00483 -0.00538 2.06572 A12 2.08498 -0.00009 0.00000 -0.00742 -0.00786 2.07712 A13 2.08292 -0.00028 0.00000 -0.00818 -0.00871 2.07420 A14 1.57145 0.00045 0.00000 0.00611 0.00616 1.57761 A15 1.99742 -0.00024 0.00000 -0.01038 -0.01088 1.98654 A16 1.48457 0.00034 0.00000 0.00942 0.00949 1.49406 A17 2.10881 0.00040 0.00000 0.03399 0.03397 2.14278 A18 1.03132 -0.00049 0.00000 -0.03585 -0.03592 0.99540 A19 1.77196 0.00031 0.00000 0.00969 0.00968 1.78164 A20 1.76179 0.00005 0.00000 -0.00197 -0.00206 1.75973 A21 1.56167 0.00057 0.00000 0.01869 0.01878 1.58045 A22 1.50725 -0.00010 0.00000 -0.00818 -0.00808 1.49917 A23 2.10467 0.00088 0.00000 0.04036 0.04014 2.14481 A24 2.08676 -0.00031 0.00000 -0.01041 -0.01069 2.07606 A25 2.07902 0.00007 0.00000 -0.00687 -0.00758 2.07143 A26 1.99624 -0.00052 0.00000 -0.01077 -0.01148 1.98476 A27 2.07008 -0.00003 0.00000 -0.00537 -0.00607 2.06401 A28 2.10520 -0.00005 0.00000 -0.00613 -0.00667 2.09853 A29 2.07248 -0.00022 0.00000 -0.00496 -0.00567 2.06681 A30 1.57968 0.00006 0.00000 0.00120 0.00124 1.58092 A31 1.49122 0.00030 0.00000 0.00546 0.00545 1.49667 A32 2.09155 0.00079 0.00000 0.04533 0.04543 2.13698 A33 2.08548 -0.00011 0.00000 -0.00762 -0.00807 2.07741 A34 2.08486 -0.00024 0.00000 -0.00967 -0.01027 2.07459 A35 1.99621 -0.00023 0.00000 -0.00975 -0.01035 1.98586 A36 1.04213 -0.00070 0.00000 -0.04328 -0.04329 0.99884 D1 -0.27034 -0.00114 0.00000 -0.05099 -0.05080 -0.32114 D2 -3.11742 0.00011 0.00000 0.00769 0.00779 -3.10963 D3 -2.87412 0.00063 0.00000 0.00905 0.00903 -2.86509 D4 0.56198 0.00188 0.00000 0.06772 0.06763 0.62961 D5 1.63356 -0.00071 0.00000 -0.04179 -0.04197 1.59159 D6 -1.21353 0.00053 0.00000 0.01689 0.01663 -1.19690 D7 1.20753 -0.00055 0.00000 -0.03788 -0.03774 1.16978 D8 -1.63956 0.00070 0.00000 0.02080 0.02085 -1.61870 D9 0.97326 -0.00007 0.00000 -0.00927 -0.00894 0.96432 D10 3.12915 -0.00028 0.00000 -0.01773 -0.01777 3.11138 D11 3.12438 -0.00015 0.00000 -0.01492 -0.01489 3.10949 D12 -1.00292 -0.00035 0.00000 -0.02338 -0.02371 -1.02663 D13 3.10959 -0.00022 0.00000 -0.00648 -0.00650 3.10310 D14 -0.56215 -0.00155 0.00000 -0.06349 -0.06332 -0.62546 D15 1.63750 -0.00087 0.00000 -0.02119 -0.02122 1.61629 D16 0.26269 0.00102 0.00000 0.05239 0.05232 0.31501 D17 2.87414 -0.00031 0.00000 -0.00462 -0.00450 2.86963 D18 -1.20940 0.00037 0.00000 0.03768 0.03759 -1.17181 D19 1.84276 0.00074 0.00000 0.03027 0.03023 1.87299 D20 -1.80362 -0.00048 0.00000 -0.02319 -0.02294 -1.82656 D21 -0.07105 0.00001 0.00000 0.00090 0.00090 -0.07015 D22 -2.02374 -0.00008 0.00000 -0.00729 -0.00749 -2.03123 D23 2.17243 0.00007 0.00000 0.00123 0.00136 2.17379 D24 0.15482 0.00007 0.00000 0.00117 0.00119 0.15601 D25 -2.02632 0.00003 0.00000 -0.00557 -0.00582 -2.03214 D26 2.17037 0.00015 0.00000 0.00237 0.00256 2.17293 D27 0.15338 0.00010 0.00000 0.00207 0.00212 0.15551 D28 1.65463 -0.00097 0.00000 -0.05715 -0.05731 1.59732 D29 -1.20067 0.00027 0.00000 0.00857 0.00831 -1.19236 D30 1.23114 -0.00087 0.00000 -0.05512 -0.05501 1.17613 D31 -1.62416 0.00037 0.00000 0.01060 0.01061 -1.61355 D32 -0.26139 -0.00111 0.00000 -0.05692 -0.05675 -0.31815 D33 -3.11669 0.00014 0.00000 0.00880 0.00887 -3.10783 D34 -2.86567 0.00060 0.00000 0.00359 0.00362 -2.86205 D35 0.56221 0.00185 0.00000 0.06931 0.06924 0.63145 D36 1.62341 -0.00064 0.00000 -0.01271 -0.01268 1.61073 D37 3.10780 -0.00026 0.00000 -0.00544 -0.00544 3.10236 D38 -0.56173 -0.00154 0.00000 -0.06486 -0.06470 -0.62642 D39 -1.23150 0.00058 0.00000 0.05316 0.05311 -1.17840 D40 0.25289 0.00096 0.00000 0.06043 0.06035 0.31323 D41 2.86655 -0.00032 0.00000 0.00102 0.00109 2.86764 D42 -0.06989 -0.00002 0.00000 0.00023 0.00016 -0.06972 D43 1.84321 0.00050 0.00000 0.03052 0.03049 1.87370 D44 -1.80063 -0.00068 0.00000 -0.02537 -0.02514 -1.82577 Item Value Threshold Converged? Maximum Force 0.004024 0.000450 NO RMS Force 0.000891 0.000300 NO Maximum Displacement 0.090663 0.001800 NO RMS Displacement 0.019555 0.001200 NO Predicted change in Energy=-1.290474D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.534013 -0.403291 -0.196888 2 6 0 -0.581924 0.422070 -0.280344 3 1 0 1.513132 0.035822 -0.277374 4 1 0 0.471984 -1.397780 -0.599037 5 1 0 -0.447583 1.477286 -0.121085 6 6 0 -1.857359 -0.108480 -0.142330 7 1 0 -2.704497 0.554172 -0.174702 8 1 0 -2.056813 -1.086788 -0.536880 9 6 0 0.515958 -0.929686 1.739546 10 6 0 -0.759847 -1.463621 1.884105 11 1 0 1.364465 -1.590401 1.777292 12 1 0 0.712994 0.049976 2.134979 13 1 0 -0.889930 -2.520297 1.731549 14 6 0 -1.875448 -0.641577 1.799715 15 1 0 -2.854663 -1.080670 1.878026 16 1 0 -1.815402 0.355703 2.193062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390504 0.000000 3 H 1.076091 2.130365 0.000000 4 H 1.074514 2.127004 1.800742 0.000000 5 H 2.122698 1.075589 2.438575 3.056149 0.000000 6 C 2.410093 1.388260 3.376280 2.701243 2.121927 7 H 3.377154 2.129302 4.250602 3.752360 2.438990 8 H 2.700952 2.125503 3.751280 2.548606 3.055648 9 C 2.006787 2.666936 2.448372 2.385376 3.191219 10 C 2.670001 2.876166 3.476600 2.772677 3.573126 11 H 2.448728 3.474527 2.624568 2.545696 4.037085 12 H 2.382245 2.765692 2.541627 3.103052 2.911010 13 H 3.198155 3.577724 4.042799 2.923438 4.428160 14 C 3.138264 2.670430 4.031828 3.440391 3.196538 15 H 4.030786 3.475936 4.996992 4.159685 4.041487 16 H 3.436231 2.764708 4.157465 4.012811 2.912757 6 7 8 9 10 6 C 0.000000 7 H 1.076010 0.000000 8 H 1.073563 1.800949 0.000000 9 C 3.138227 4.029579 3.438887 0.000000 10 C 2.673458 3.477332 2.772236 1.390562 0.000000 11 H 4.032516 4.996591 4.161029 1.076073 2.130770 12 H 3.437726 4.155488 4.012841 1.074676 2.126776 13 H 3.203779 4.047074 2.926146 2.122882 1.075527 14 C 2.013966 2.452643 2.385535 2.409450 1.388325 15 H 2.453896 2.628488 2.543299 3.376842 2.129541 16 H 2.381446 2.536964 3.097037 2.700582 2.125933 11 12 13 14 15 11 H 0.000000 12 H 1.800886 0.000000 13 H 2.439077 3.055884 0.000000 14 C 3.376064 2.700126 2.122612 0.000000 15 H 4.251001 3.751342 2.440114 1.076010 0.000000 16 H 3.751231 2.547475 3.056283 1.073729 1.800688 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 -0.970396 -1.204844 0.258671 2 6 0 -1.410065 0.000574 -0.277200 3 1 0 -1.299183 -2.125185 -0.191712 4 1 0 -0.818602 -1.273240 1.320208 5 1 0 -1.805273 -0.001161 -1.277549 6 6 0 -0.973804 1.205246 0.257318 7 1 0 -1.298813 2.125415 -0.195954 8 1 0 -0.817963 1.275364 1.317193 9 6 0 0.968735 -1.205033 -0.258017 10 6 0 1.412365 -0.000250 0.276167 11 1 0 1.297369 -2.126199 0.190742 12 1 0 0.813079 -1.272567 -1.319214 13 1 0 1.813930 -0.002759 1.273914 14 6 0 0.973533 1.204412 -0.256430 15 1 0 1.300432 2.124799 0.195037 16 1 0 0.812809 1.274905 -1.315719 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5994922 4.0542950 2.4815915 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 232.0602664034 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair_ts_opt_hf_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.000149 0.004988 0.007932 Ang= -1.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619302738 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000504256 -0.000417534 0.000269112 2 6 -0.000344983 -0.000183556 -0.000813874 3 1 0.000045441 -0.000000007 0.000077708 4 1 0.000068674 0.000124949 -0.000065576 5 1 -0.000073543 0.000110094 0.000155589 6 6 -0.000042405 0.000911982 -0.001524187 7 1 -0.000062805 -0.000022815 0.000125415 8 1 -0.000156510 -0.000390179 -0.000239137 9 6 0.000811836 0.000499550 -0.000164235 10 6 -0.000173905 0.000327717 0.000404826 11 1 0.000031926 -0.000040157 -0.000002513 12 1 0.000102605 -0.000323462 0.000137483 13 1 -0.000183298 -0.000072484 -0.000275456 14 6 -0.000439123 -0.000720467 0.001653829 15 1 -0.000066268 -0.000003031 -0.000138573 16 1 -0.000021897 0.000199400 0.000399589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653829 RMS 0.000455533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000883675 RMS 0.000225360 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07254 0.01175 0.01259 0.01399 0.01724 Eigenvalues --- 0.01915 0.02188 0.02609 0.03116 0.03123 Eigenvalues --- 0.03263 0.03384 0.03468 0.03891 0.04453 Eigenvalues --- 0.05411 0.05703 0.07660 0.07770 0.07820 Eigenvalues --- 0.08273 0.10138 0.10259 0.10504 0.13912 Eigenvalues --- 0.14216 0.15753 0.16338 0.28725 0.31849 Eigenvalues --- 0.32103 0.35282 0.38045 0.38420 0.39077 Eigenvalues --- 0.40143 0.40186 0.40282 0.40347 0.42476 Eigenvalues --- 0.49858 0.53705 Eigenvectors required to have negative eigenvalues: R4 A23 A8 A17 A18 1 0.43580 -0.20929 -0.20837 0.20474 -0.20146 A36 A32 D35 D34 R1 1 -0.20053 0.19977 -0.16976 -0.15970 -0.15916 RFO step: Lambda0=1.507066064D-05 Lambda=-4.91036876D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00435988 RMS(Int)= 0.00001279 Iteration 2 RMS(Cart)= 0.00001428 RMS(Int)= 0.00000561 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62767 0.00076 0.00000 -0.00057 -0.00057 2.62710 R2 2.03352 0.00004 0.00000 0.00013 0.00013 2.03365 R3 2.03054 -0.00017 0.00000 -0.00002 -0.00001 2.03053 R4 3.79228 0.00009 0.00000 0.01068 0.01066 3.80293 R5 4.50179 0.00015 0.00000 0.00432 0.00433 4.50612 R6 2.03257 0.00012 0.00000 0.00046 0.00046 2.03303 R7 2.62343 0.00018 0.00000 0.00153 0.00153 2.62496 R8 4.50771 0.00006 0.00000 0.00137 0.00137 4.50908 R9 2.03337 0.00003 0.00000 0.00010 0.00010 2.03346 R10 2.02874 0.00025 0.00000 0.00083 0.00083 2.02957 R11 4.50028 0.00088 0.00000 0.01755 0.01755 4.51783 R12 4.50801 0.00076 0.00000 0.01397 0.01398 4.52198 R13 2.62778 0.00082 0.00000 -0.00058 -0.00057 2.62721 R14 2.03348 0.00005 0.00000 0.00019 0.00019 2.03367 R15 2.03084 -0.00028 0.00000 -0.00028 -0.00028 2.03057 R16 2.03245 0.00013 0.00000 0.00056 0.00056 2.03301 R17 2.62355 0.00018 0.00000 0.00155 0.00155 2.62511 R18 2.03336 0.00005 0.00000 0.00013 0.00013 2.03349 R19 2.02905 0.00012 0.00000 0.00066 0.00066 2.02972 A1 2.07546 0.00008 0.00000 0.00042 0.00042 2.07589 A2 2.07210 -0.00008 0.00000 0.00199 0.00198 2.07409 A3 1.77868 0.00018 0.00000 0.00132 0.00131 1.77999 A4 1.57690 0.00030 0.00000 0.00531 0.00530 1.58220 A5 1.98472 -0.00006 0.00000 0.00054 0.00053 1.98525 A6 1.75931 -0.00013 0.00000 -0.00187 -0.00187 1.75744 A7 1.49794 -0.00011 0.00000 -0.00506 -0.00505 1.49290 A8 2.14931 -0.00007 0.00000 -0.00590 -0.00592 2.14340 A9 2.06372 -0.00003 0.00000 -0.00131 -0.00131 2.06241 A10 2.09961 0.00015 0.00000 0.00246 0.00245 2.10206 A11 2.06572 -0.00015 0.00000 -0.00245 -0.00245 2.06326 A12 2.07712 0.00017 0.00000 -0.00037 -0.00037 2.07675 A13 2.07420 -0.00006 0.00000 0.00100 0.00100 2.07521 A14 1.57761 0.00016 0.00000 -0.00101 -0.00101 1.57660 A15 1.98654 0.00004 0.00000 -0.00069 -0.00069 1.98586 A16 1.49406 0.00009 0.00000 -0.00061 -0.00061 1.49344 A17 2.14278 -0.00045 0.00000 0.00150 0.00150 2.14428 A18 0.99540 0.00040 0.00000 -0.00204 -0.00204 0.99335 A19 1.78164 -0.00003 0.00000 -0.00044 -0.00045 1.78119 A20 1.75973 -0.00004 0.00000 -0.00189 -0.00190 1.75783 A21 1.58045 0.00006 0.00000 0.00332 0.00332 1.58378 A22 1.49917 -0.00006 0.00000 -0.00564 -0.00563 1.49354 A23 2.14481 0.00007 0.00000 -0.00357 -0.00359 2.14122 A24 2.07606 0.00006 0.00000 0.00001 0.00001 2.07607 A25 2.07143 0.00001 0.00000 0.00221 0.00221 2.07365 A26 1.98476 -0.00010 0.00000 0.00078 0.00077 1.98553 A27 2.06401 -0.00006 0.00000 -0.00137 -0.00137 2.06264 A28 2.09853 0.00037 0.00000 0.00303 0.00303 2.10155 A29 2.06681 -0.00032 0.00000 -0.00334 -0.00335 2.06346 A30 1.58092 -0.00003 0.00000 -0.00309 -0.00310 1.57783 A31 1.49667 0.00006 0.00000 -0.00188 -0.00188 1.49479 A32 2.13698 -0.00028 0.00000 0.00418 0.00418 2.14116 A33 2.07741 0.00017 0.00000 -0.00061 -0.00061 2.07680 A34 2.07459 -0.00003 0.00000 0.00129 0.00129 2.07587 A35 1.98586 0.00004 0.00000 -0.00041 -0.00041 1.98545 A36 0.99884 0.00033 0.00000 -0.00364 -0.00363 0.99521 D1 -0.32114 -0.00010 0.00000 0.00046 0.00046 -0.32068 D2 -3.10963 0.00003 0.00000 0.00508 0.00508 -3.10455 D3 -2.86509 0.00003 0.00000 -0.00498 -0.00499 -2.87007 D4 0.62961 0.00016 0.00000 -0.00036 -0.00036 0.62925 D5 1.59159 -0.00011 0.00000 -0.00076 -0.00077 1.59082 D6 -1.19690 0.00003 0.00000 0.00386 0.00385 -1.19304 D7 1.16978 -0.00007 0.00000 -0.00240 -0.00239 1.16739 D8 -1.61870 0.00007 0.00000 0.00222 0.00223 -1.61647 D9 0.96432 -0.00018 0.00000 -0.00854 -0.00854 0.95578 D10 3.11138 -0.00015 0.00000 -0.00941 -0.00941 3.10197 D11 3.10949 -0.00008 0.00000 -0.00830 -0.00831 3.10118 D12 -1.02663 -0.00004 0.00000 -0.00917 -0.00918 -1.03581 D13 3.10310 -0.00015 0.00000 -0.00125 -0.00125 3.10185 D14 -0.62546 0.00013 0.00000 -0.00156 -0.00156 -0.62703 D15 1.61629 -0.00034 0.00000 0.00000 0.00000 1.61629 D16 0.31501 -0.00004 0.00000 0.00315 0.00315 0.31816 D17 2.86963 0.00024 0.00000 0.00283 0.00284 2.87247 D18 -1.17181 -0.00023 0.00000 0.00440 0.00440 -1.16740 D19 1.87299 -0.00022 0.00000 0.00085 0.00085 1.87384 D20 -1.82656 0.00010 0.00000 0.00061 0.00061 -1.82595 D21 -0.07015 -0.00001 0.00000 0.00015 0.00015 -0.07000 D22 -2.03123 0.00021 0.00000 -0.00091 -0.00091 -2.03214 D23 2.17379 0.00005 0.00000 -0.00065 -0.00065 2.17314 D24 0.15601 0.00005 0.00000 0.00027 0.00027 0.15628 D25 -2.03214 0.00026 0.00000 -0.00064 -0.00064 -2.03278 D26 2.17293 0.00008 0.00000 -0.00033 -0.00033 2.17260 D27 0.15551 0.00006 0.00000 0.00050 0.00050 0.15601 D28 1.59732 -0.00016 0.00000 -0.00489 -0.00490 1.59242 D29 -1.19236 -0.00003 0.00000 0.00110 0.00109 -1.19127 D30 1.17613 -0.00014 0.00000 -0.00690 -0.00689 1.16924 D31 -1.61355 -0.00002 0.00000 -0.00091 -0.00090 -1.61445 D32 -0.31815 -0.00011 0.00000 -0.00230 -0.00229 -0.32044 D33 -3.10783 0.00002 0.00000 0.00369 0.00370 -3.10413 D34 -2.86205 -0.00001 0.00000 -0.00792 -0.00793 -2.86998 D35 0.63145 0.00011 0.00000 -0.00194 -0.00194 0.62951 D36 1.61073 -0.00021 0.00000 0.00313 0.00313 1.61386 D37 3.10236 -0.00016 0.00000 -0.00072 -0.00072 3.10164 D38 -0.62642 0.00017 0.00000 -0.00037 -0.00037 -0.62680 D39 -1.17840 -0.00014 0.00000 0.00874 0.00873 -1.16966 D40 0.31323 -0.00009 0.00000 0.00488 0.00488 0.31812 D41 2.86764 0.00024 0.00000 0.00523 0.00523 2.87286 D42 -0.06972 -0.00003 0.00000 -0.00005 -0.00005 -0.06977 D43 1.87370 -0.00033 0.00000 0.00013 0.00013 1.87383 D44 -1.82577 0.00003 0.00000 0.00035 0.00035 -1.82542 Item Value Threshold Converged? Maximum Force 0.000884 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.013814 0.001800 NO RMS Displacement 0.004360 0.001200 NO Predicted change in Energy=-1.705035D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535675 -0.400393 -0.198671 2 6 0 -0.583084 0.420481 -0.283532 3 1 0 1.513508 0.042481 -0.275034 4 1 0 0.479294 -1.396231 -0.598296 5 1 0 -0.452014 1.475932 -0.121473 6 6 0 -1.858626 -0.111811 -0.145075 7 1 0 -2.706348 0.550158 -0.177873 8 1 0 -2.058111 -1.090803 -0.539106 9 6 0 0.517295 -0.932597 1.742020 10 6 0 -0.760327 -1.461540 1.885949 11 1 0 1.363050 -1.597232 1.775276 12 1 0 0.720008 0.046167 2.136411 13 1 0 -0.894243 -2.516956 1.726072 14 6 0 -1.875822 -0.637770 1.803468 15 1 0 -2.855229 -1.076722 1.881102 16 1 0 -1.815945 0.359274 2.198397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390201 0.000000 3 H 1.076163 2.130412 0.000000 4 H 1.074510 2.127949 1.801108 0.000000 5 H 2.121813 1.075834 2.437548 3.056798 0.000000 6 C 2.412225 1.389069 3.378162 2.705737 2.121330 7 H 3.378565 2.129843 4.251396 3.756794 2.437676 8 H 2.705604 2.127206 3.756399 2.556407 3.056484 9 C 2.012426 2.672922 2.451882 2.386101 3.195807 10 C 2.674191 2.877511 3.478830 2.777121 3.571211 11 H 2.452231 3.478117 2.629652 2.540723 4.041838 12 H 2.384533 2.773857 2.538646 3.101141 2.918202 13 H 3.198302 3.572655 4.043811 2.923237 4.421781 14 C 3.143283 2.673319 4.033667 3.448232 3.193801 15 H 4.034986 3.477054 4.998740 4.167559 4.037548 16 H 3.442840 2.771942 4.159745 4.021369 2.913594 6 7 8 9 10 6 C 0.000000 7 H 1.076063 0.000000 8 H 1.074002 1.800959 0.000000 9 C 3.143217 4.034406 3.444021 0.000000 10 C 2.674526 3.477541 2.775352 1.390257 0.000000 11 H 4.034033 4.998608 4.161392 1.076173 2.130585 12 H 3.446663 4.165313 4.021074 1.074530 2.127747 13 H 3.196240 4.039297 2.918824 2.122001 1.075824 14 C 2.018353 2.454926 2.392931 2.411992 1.389147 15 H 2.455537 2.628362 2.548136 3.378466 2.129958 16 H 2.390732 2.544782 3.107296 2.705775 2.127749 11 12 13 14 15 11 H 0.000000 12 H 1.801300 0.000000 13 H 2.437968 3.056761 0.000000 14 C 3.378114 2.704987 2.121515 0.000000 15 H 4.251589 3.756113 2.437986 1.076079 0.000000 16 H 3.756722 2.555961 3.057012 1.074081 1.800798 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 -0.974111 -1.206159 0.254759 2 6 0 -1.411328 0.001508 -0.277256 3 1 0 -1.300172 -2.124652 -0.201507 4 1 0 -0.822140 -1.280259 1.315884 5 1 0 -1.801788 0.003128 -1.279732 6 6 0 -0.974962 1.206062 0.259538 7 1 0 -1.298867 2.126736 -0.193626 8 1 0 -0.820770 1.276144 1.320101 9 6 0 0.972800 -1.206768 -0.254553 10 6 0 1.412322 0.000384 0.276878 11 1 0 1.298507 -2.125802 0.200903 12 1 0 0.818903 -1.280072 -1.315476 13 1 0 1.804768 0.001643 1.278568 14 6 0 0.975593 1.205218 -0.259192 15 1 0 1.300865 2.125780 0.193256 16 1 0 0.818813 1.275885 -1.319417 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5913976 4.0445850 2.4758600 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 231.8723950792 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair_ts_opt_hf_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000722 0.000046 Ang= 0.08 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) = -231.619318327 A.U. after 10 cycles NFock= 10 Conv=0.66D-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 0.000149397 -0.000486932 0.000066355 2 6 -0.000320244 -0.000213307 -0.000053134 3 1 -0.000058201 -0.000032007 0.000042000 4 1 -0.000042565 0.000209986 -0.000186000 5 1 -0.000048322 0.000022569 -0.000092453 6 6 0.000262376 0.000888330 -0.000803408 7 1 0.000012917 0.000004477 0.000056305 8 1 0.000032736 -0.000233484 0.000127031 9 6 0.000293997 0.000467872 -0.000044538 10 6 -0.000256960 0.000394450 -0.000136550 11 1 -0.000054511 0.000061094 -0.000025355 12 1 -0.000027593 -0.000263519 0.000260543 13 1 -0.000058834 -0.000000324 0.000094325 14 6 -0.000033141 -0.000886436 0.000784715 15 1 0.000014543 -0.000021845 -0.000077956 16 1 0.000134406 0.000089075 -0.000011878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888330 RMS 0.000296936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000426091 RMS 0.000128824 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06202 0.01133 0.01304 0.01410 0.01706 Eigenvalues --- 0.01913 0.02190 0.02674 0.02922 0.03126 Eigenvalues --- 0.03230 0.03378 0.03577 0.03893 0.04454 Eigenvalues --- 0.05416 0.05745 0.07149 0.07767 0.07782 Eigenvalues --- 0.08074 0.10127 0.10228 0.10494 0.13868 Eigenvalues --- 0.14193 0.15738 0.16325 0.28695 0.31857 Eigenvalues --- 0.32117 0.35288 0.38052 0.38420 0.39077 Eigenvalues --- 0.40143 0.40186 0.40282 0.40351 0.42475 Eigenvalues --- 0.49856 0.53753 Eigenvectors required to have negative eigenvalues: R4 A23 A8 A17 A18 1 0.42363 -0.21015 -0.19652 0.19237 -0.18689 D35 A36 R11 D4 A32 1 -0.18044 -0.17751 -0.17564 -0.17496 0.17448 RFO step: Lambda0=1.273119663D-05 Lambda=-1.03136333D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00127968 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62710 0.00018 0.00000 -0.00178 -0.00178 2.62532 R2 2.03365 -0.00007 0.00000 -0.00019 -0.00019 2.03346 R3 2.03053 -0.00021 0.00000 -0.00062 -0.00062 2.02991 R4 3.80293 -0.00003 0.00000 0.01134 0.01134 3.81428 R5 4.50612 0.00017 0.00000 0.00527 0.00527 4.51138 R6 2.03303 0.00000 0.00000 0.00002 0.00002 2.03305 R7 2.62496 -0.00036 0.00000 0.00111 0.00111 2.62607 R8 4.50908 0.00012 0.00000 0.00444 0.00444 4.51352 R9 2.03346 -0.00001 0.00000 -0.00010 -0.00010 2.03336 R10 2.02957 0.00022 0.00000 0.00013 0.00013 2.02970 R11 4.51783 0.00028 0.00000 0.00112 0.00112 4.51895 R12 4.52198 0.00021 0.00000 -0.00094 -0.00094 4.52105 R13 2.62721 0.00018 0.00000 -0.00194 -0.00194 2.62526 R14 2.03367 -0.00008 0.00000 -0.00019 -0.00019 2.03348 R15 2.03057 -0.00024 0.00000 -0.00078 -0.00078 2.02979 R16 2.03301 -0.00001 0.00000 0.00004 0.00004 2.03305 R17 2.62511 -0.00043 0.00000 0.00083 0.00083 2.62593 R18 2.03349 -0.00001 0.00000 -0.00014 -0.00014 2.03335 R19 2.02972 0.00014 0.00000 0.00005 0.00005 2.02977 A1 2.07589 -0.00002 0.00000 0.00135 0.00135 2.07723 A2 2.07409 -0.00010 0.00000 0.00064 0.00064 2.07473 A3 1.77999 0.00005 0.00000 -0.00080 -0.00081 1.77919 A4 1.58220 0.00005 0.00000 -0.00047 -0.00047 1.58173 A5 1.98525 0.00005 0.00000 0.00121 0.00120 1.98644 A6 1.75744 -0.00008 0.00000 -0.00179 -0.00179 1.75565 A7 1.49290 0.00000 0.00000 -0.00111 -0.00110 1.49179 A8 2.14340 0.00007 0.00000 -0.00372 -0.00372 2.13968 A9 2.06241 0.00002 0.00000 0.00067 0.00067 2.06308 A10 2.10206 0.00003 0.00000 0.00039 0.00039 2.10245 A11 2.06326 -0.00005 0.00000 -0.00042 -0.00042 2.06284 A12 2.07675 0.00007 0.00000 -0.00009 -0.00009 2.07666 A13 2.07521 -0.00006 0.00000 -0.00086 -0.00086 2.07435 A14 1.57660 0.00012 0.00000 0.00104 0.00104 1.57764 A15 1.98586 0.00007 0.00000 0.00021 0.00021 1.98607 A16 1.49344 0.00009 0.00000 0.00041 0.00041 1.49385 A17 2.14428 -0.00033 0.00000 -0.00010 -0.00010 2.14418 A18 0.99335 0.00030 0.00000 -0.00016 -0.00016 0.99319 A19 1.78119 -0.00002 0.00000 -0.00159 -0.00159 1.77960 A20 1.75783 -0.00006 0.00000 -0.00107 -0.00107 1.75677 A21 1.58378 -0.00004 0.00000 -0.00133 -0.00133 1.58244 A22 1.49354 0.00002 0.00000 -0.00056 -0.00056 1.49298 A23 2.14122 0.00013 0.00000 -0.00303 -0.00303 2.13819 A24 2.07607 -0.00002 0.00000 0.00111 0.00111 2.07718 A25 2.07365 -0.00005 0.00000 0.00085 0.00084 2.07449 A26 1.98553 0.00001 0.00000 0.00100 0.00100 1.98653 A27 2.06264 -0.00002 0.00000 0.00067 0.00067 2.06331 A28 2.10155 0.00013 0.00000 0.00080 0.00080 2.10235 A29 2.06346 -0.00011 0.00000 -0.00055 -0.00056 2.06290 A30 1.57783 0.00006 0.00000 0.00079 0.00079 1.57861 A31 1.49479 0.00006 0.00000 -0.00011 -0.00011 1.49468 A32 2.14116 -0.00024 0.00000 0.00144 0.00144 2.14261 A33 2.07680 0.00009 0.00000 -0.00003 -0.00003 2.07677 A34 2.07587 -0.00009 0.00000 -0.00155 -0.00156 2.07432 A35 1.98545 0.00008 0.00000 0.00044 0.00044 1.98589 A36 0.99521 0.00027 0.00000 -0.00108 -0.00108 0.99413 D1 -0.32068 -0.00001 0.00000 0.00507 0.00507 -0.31561 D2 -3.10455 0.00001 0.00000 0.00317 0.00317 -3.10138 D3 -2.87007 0.00010 0.00000 -0.00112 -0.00112 -2.87119 D4 0.62925 0.00012 0.00000 -0.00302 -0.00302 0.62623 D5 1.59082 -0.00008 0.00000 0.00292 0.00292 1.59374 D6 -1.19304 -0.00006 0.00000 0.00102 0.00102 -1.19203 D7 1.16739 0.00002 0.00000 0.00350 0.00350 1.17090 D8 -1.61647 0.00004 0.00000 0.00160 0.00160 -1.61487 D9 0.95578 0.00009 0.00000 -0.00031 -0.00031 0.95547 D10 3.10197 0.00004 0.00000 -0.00008 -0.00008 3.10189 D11 3.10118 0.00006 0.00000 0.00019 0.00019 3.10137 D12 -1.03581 0.00000 0.00000 0.00042 0.00041 -1.03540 D13 3.10185 -0.00007 0.00000 0.00093 0.00093 3.10278 D14 -0.62703 0.00012 0.00000 -0.00035 -0.00035 -0.62738 D15 1.61629 -0.00023 0.00000 -0.00012 -0.00012 1.61617 D16 0.31816 -0.00006 0.00000 -0.00119 -0.00119 0.31697 D17 2.87247 0.00013 0.00000 -0.00248 -0.00248 2.86999 D18 -1.16740 -0.00022 0.00000 -0.00224 -0.00224 -1.16965 D19 1.87384 -0.00015 0.00000 0.00111 0.00111 1.87495 D20 -1.82595 0.00003 0.00000 -0.00018 -0.00018 -1.82613 D21 -0.07000 0.00001 0.00000 0.00045 0.00045 -0.06955 D22 -2.03214 0.00010 0.00000 -0.00065 -0.00065 -2.03278 D23 2.17314 0.00004 0.00000 -0.00045 -0.00045 2.17269 D24 0.15628 -0.00003 0.00000 -0.00096 -0.00096 0.15532 D25 -2.03278 0.00015 0.00000 -0.00013 -0.00014 -2.03292 D26 2.17260 0.00006 0.00000 -0.00004 -0.00004 2.17255 D27 0.15601 -0.00002 0.00000 -0.00082 -0.00082 0.15518 D28 1.59242 -0.00009 0.00000 0.00308 0.00308 1.59550 D29 -1.19127 -0.00008 0.00000 0.00034 0.00034 -1.19093 D30 1.16924 0.00000 0.00000 0.00355 0.00355 1.17279 D31 -1.61445 0.00001 0.00000 0.00081 0.00081 -1.61363 D32 -0.32044 0.00000 0.00000 0.00497 0.00497 -0.31547 D33 -3.10413 0.00001 0.00000 0.00223 0.00223 -3.10190 D34 -2.86998 0.00011 0.00000 -0.00073 -0.00073 -2.87071 D35 0.62951 0.00012 0.00000 -0.00347 -0.00347 0.62605 D36 1.61386 -0.00017 0.00000 0.00118 0.00118 1.61504 D37 3.10164 -0.00007 0.00000 0.00149 0.00149 3.10313 D38 -0.62680 0.00012 0.00000 -0.00046 -0.00046 -0.62726 D39 -1.16966 -0.00018 0.00000 -0.00181 -0.00181 -1.17147 D40 0.31812 -0.00008 0.00000 -0.00150 -0.00150 0.31662 D41 2.87286 0.00010 0.00000 -0.00345 -0.00344 2.86942 D42 -0.06977 0.00000 0.00000 0.00034 0.00034 -0.06944 D43 1.87383 -0.00018 0.00000 0.00130 0.00130 1.87513 D44 -1.82542 0.00000 0.00000 -0.00066 -0.00066 -1.82608 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.005693 0.001800 NO RMS Displacement 0.001280 0.001200 NO Predicted change in Energy= 1.208745D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535575 -0.399003 -0.201374 2 6 0 -0.582760 0.421010 -0.284681 3 1 0 1.513759 0.043191 -0.275742 4 1 0 0.478765 -1.395560 -0.598256 5 1 0 -0.452195 1.476820 -0.124486 6 6 0 -1.858734 -0.111395 -0.144761 7 1 0 -2.706374 0.550602 -0.177361 8 1 0 -2.058008 -1.090296 -0.539308 9 6 0 0.517193 -0.933816 1.744824 10 6 0 -0.759957 -1.461855 1.886323 11 1 0 1.363105 -1.598158 1.776603 12 1 0 0.719705 0.045440 2.136973 13 1 0 -0.894393 -2.517475 1.728092 14 6 0 -1.875937 -0.638096 1.802938 15 1 0 -2.855208 -1.077225 1.880259 16 1 0 -1.815456 0.358253 2.199594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389257 0.000000 3 H 1.076062 2.130309 0.000000 4 H 1.074182 2.127226 1.801453 0.000000 5 H 2.121394 1.075845 2.437856 3.056421 0.000000 6 C 2.412186 1.389656 3.378574 2.705298 2.121601 7 H 3.378248 2.130269 4.251666 3.756302 2.437622 8 H 2.705320 2.127261 3.756564 2.555753 3.056272 9 C 2.018427 2.676628 2.455682 2.388453 3.200812 10 C 2.677039 2.879208 3.479867 2.777042 3.574057 11 H 2.456658 3.480276 2.632269 2.542254 4.045360 12 H 2.387321 2.775225 2.540023 3.100969 2.921710 13 H 3.202432 3.575341 4.046178 2.925090 4.425152 14 C 3.144809 2.674353 4.034241 3.447333 3.196072 15 H 4.036160 3.477886 4.999154 4.166502 4.039383 16 H 3.444624 2.774004 4.160556 4.020855 2.917365 6 7 8 9 10 6 C 0.000000 7 H 1.076009 0.000000 8 H 1.074069 1.801091 0.000000 9 C 3.145145 4.036047 3.445781 0.000000 10 C 2.675136 3.478119 2.776091 1.389230 0.000000 11 H 4.035139 4.999580 4.162377 1.076070 2.130261 12 H 3.446629 4.165254 4.020953 1.074120 2.127008 13 H 3.197929 4.040683 2.920949 2.121516 1.075845 14 C 2.017731 2.454427 2.392436 2.412032 1.389584 15 H 2.454891 2.627883 2.547548 3.378164 2.130270 16 H 2.391326 2.545712 3.107847 2.705090 2.127207 11 12 13 14 15 11 H 0.000000 12 H 1.801456 0.000000 13 H 2.437990 3.056309 0.000000 14 C 3.378432 2.704840 2.121578 0.000000 15 H 4.251620 3.755832 2.437677 1.076003 0.000000 16 H 3.756290 2.555155 3.056220 1.074107 1.801015 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 -0.974554 -1.207906 0.255048 2 6 0 -1.412495 -0.001666 -0.277143 3 1 0 -1.296690 -2.127483 -0.201589 4 1 0 -0.819656 -1.281199 1.315473 5 1 0 -1.804754 -0.000431 -1.278929 6 6 0 -0.977244 1.204275 0.258959 7 1 0 -1.302888 2.124172 -0.194406 8 1 0 -0.823673 1.274548 1.319668 9 6 0 0.978413 -1.204745 -0.254817 10 6 0 1.412902 0.002928 0.276886 11 1 0 1.304580 -2.123229 0.201173 12 1 0 0.822464 -1.278249 -1.315010 13 1 0 1.806915 0.005606 1.277979 14 6 0 0.972936 1.207278 -0.258756 15 1 0 1.296144 2.128376 0.193900 16 1 0 0.817806 1.276898 -1.319319 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5919266 4.0377802 2.4732122 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 231.8108880821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair_ts_opt_hf_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000033 0.000037 -0.001021 Ang= 0.12 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) = -231.619319104 A.U. after 10 cycles NFock= 10 Conv=0.32D-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 -0.000057167 -0.000090446 -0.000433835 2 6 0.000133842 -0.000146691 0.000053336 3 1 -0.000049055 -0.000014671 0.000005067 4 1 0.000001189 0.000018970 -0.000178552 5 1 -0.000000584 -0.000002427 -0.000001589 6 6 0.000015904 0.000295896 0.000143925 7 1 -0.000004487 0.000023839 -0.000049371 8 1 -0.000022603 -0.000171958 0.000043440 9 6 -0.000025138 0.000090919 0.000450411 10 6 0.000152213 0.000041844 -0.000117402 11 1 -0.000036279 0.000042938 -0.000055274 12 1 0.000041008 -0.000005571 0.000242399 13 1 0.000013584 0.000009626 -0.000023685 14 6 -0.000161348 -0.000180896 -0.000106664 15 1 -0.000012080 -0.000036025 0.000029617 16 1 0.000011000 0.000124653 -0.000001824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450411 RMS 0.000131217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224213 RMS 0.000054370 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06222 0.00823 0.01316 0.01463 0.01538 Eigenvalues --- 0.01747 0.02152 0.02195 0.03041 0.03175 Eigenvalues --- 0.03238 0.03367 0.03543 0.03890 0.04492 Eigenvalues --- 0.05414 0.05692 0.07221 0.07769 0.07799 Eigenvalues --- 0.08046 0.10123 0.10211 0.10495 0.13872 Eigenvalues --- 0.14208 0.15738 0.16283 0.28689 0.31825 Eigenvalues --- 0.32090 0.35252 0.38007 0.38417 0.39077 Eigenvalues --- 0.40143 0.40185 0.40262 0.40348 0.42471 Eigenvalues --- 0.49856 0.53761 Eigenvectors required to have negative eigenvalues: R4 A17 A18 A36 A32 1 0.45630 0.18933 -0.18755 -0.18649 0.18601 A23 A8 R1 R11 D41 1 -0.17564 -0.17281 -0.16618 -0.16308 -0.16154 RFO step: Lambda0=1.879041557D-07 Lambda=-1.17426233D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00267127 RMS(Int)= 0.00000617 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62532 -0.00009 0.00000 0.00005 0.00005 2.62537 R2 2.03346 -0.00005 0.00000 -0.00023 -0.00023 2.03323 R3 2.02991 -0.00006 0.00000 0.00012 0.00012 2.03003 R4 3.81428 0.00012 0.00000 0.00708 0.00708 3.82136 R5 4.51138 0.00022 0.00000 0.01483 0.01483 4.52621 R6 2.03305 0.00000 0.00000 0.00014 0.00014 2.03320 R7 2.62607 0.00000 0.00000 -0.00089 -0.00089 2.62518 R8 4.51352 0.00017 0.00000 0.01147 0.01148 4.52500 R9 2.03336 0.00002 0.00000 0.00008 0.00008 2.03344 R10 2.02970 0.00018 0.00000 0.00131 0.00131 2.03101 R11 4.51895 -0.00004 0.00000 0.00435 0.00435 4.52330 R12 4.52105 -0.00007 0.00000 -0.00087 -0.00087 4.52018 R13 2.62526 -0.00004 0.00000 0.00006 0.00006 2.62533 R14 2.03348 -0.00006 0.00000 -0.00026 -0.00026 2.03322 R15 2.02979 -0.00003 0.00000 0.00032 0.00032 2.03011 R16 2.03305 -0.00001 0.00000 0.00012 0.00012 2.03317 R17 2.62593 0.00006 0.00000 -0.00074 -0.00074 2.62519 R18 2.03335 0.00003 0.00000 0.00007 0.00007 2.03342 R19 2.02977 0.00015 0.00000 0.00142 0.00142 2.03118 A1 2.07723 -0.00002 0.00000 -0.00106 -0.00107 2.07617 A2 2.07473 0.00001 0.00000 0.00133 0.00133 2.07606 A3 1.77919 -0.00004 0.00000 -0.00252 -0.00252 1.77666 A4 1.58173 -0.00002 0.00000 -0.00161 -0.00161 1.58012 A5 1.98644 0.00000 0.00000 0.00131 0.00131 1.98775 A6 1.75565 0.00000 0.00000 -0.00302 -0.00303 1.75262 A7 1.49179 0.00001 0.00000 -0.00282 -0.00282 1.48897 A8 2.13968 0.00002 0.00000 0.00106 0.00106 2.14074 A9 2.06308 -0.00002 0.00000 -0.00093 -0.00093 2.06215 A10 2.10245 0.00007 0.00000 0.00299 0.00299 2.10544 A11 2.06284 -0.00004 0.00000 -0.00123 -0.00123 2.06161 A12 2.07666 0.00004 0.00000 0.00034 0.00034 2.07700 A13 2.07435 -0.00010 0.00000 0.00017 0.00016 2.07451 A14 1.57764 0.00008 0.00000 0.00138 0.00138 1.57902 A15 1.98607 0.00004 0.00000 0.00109 0.00109 1.98716 A16 1.49385 0.00000 0.00000 0.00091 0.00091 1.49476 A17 2.14418 -0.00003 0.00000 -0.00500 -0.00499 2.13918 A18 0.99319 0.00002 0.00000 0.00411 0.00411 0.99730 A19 1.77960 -0.00007 0.00000 -0.00294 -0.00294 1.77666 A20 1.75677 -0.00003 0.00000 -0.00489 -0.00490 1.75187 A21 1.58244 -0.00006 0.00000 -0.00251 -0.00251 1.57993 A22 1.49298 -0.00001 0.00000 -0.00469 -0.00470 1.48829 A23 2.13819 0.00004 0.00000 0.00338 0.00338 2.14157 A24 2.07718 -0.00001 0.00000 -0.00076 -0.00077 2.07641 A25 2.07449 0.00005 0.00000 0.00165 0.00165 2.07614 A26 1.98653 -0.00003 0.00000 0.00093 0.00093 1.98746 A27 2.06331 -0.00004 0.00000 -0.00124 -0.00124 2.06208 A28 2.10235 0.00008 0.00000 0.00196 0.00196 2.10431 A29 2.06290 -0.00003 0.00000 -0.00110 -0.00110 2.06181 A30 1.57861 0.00001 0.00000 0.00001 0.00001 1.57863 A31 1.49468 0.00000 0.00000 -0.00130 -0.00130 1.49337 A32 2.14261 0.00001 0.00000 -0.00125 -0.00126 2.14135 A33 2.07677 0.00004 0.00000 0.00042 0.00042 2.07719 A34 2.07432 -0.00007 0.00000 -0.00052 -0.00052 2.07380 A35 1.98589 0.00004 0.00000 0.00160 0.00160 1.98749 A36 0.99413 0.00000 0.00000 0.00180 0.00180 0.99593 D1 -0.31561 0.00002 0.00000 0.00539 0.00538 -0.31023 D2 -3.10138 0.00000 0.00000 0.00304 0.00303 -3.09835 D3 -2.87119 0.00003 0.00000 0.00206 0.00206 -2.86913 D4 0.62623 0.00002 0.00000 -0.00029 -0.00029 0.62593 D5 1.59374 -0.00002 0.00000 -0.00041 -0.00041 1.59333 D6 -1.19203 -0.00003 0.00000 -0.00276 -0.00276 -1.19479 D7 1.17090 0.00002 0.00000 0.00130 0.00130 1.17220 D8 -1.61487 0.00001 0.00000 -0.00105 -0.00105 -1.61592 D9 0.95547 0.00007 0.00000 0.00281 0.00279 0.95827 D10 3.10189 0.00002 0.00000 -0.00091 -0.00091 3.10098 D11 3.10137 0.00003 0.00000 -0.00038 -0.00038 3.10099 D12 -1.03540 -0.00001 0.00000 -0.00409 -0.00408 -1.03948 D13 3.10278 0.00005 0.00000 0.00173 0.00173 3.10452 D14 -0.62738 0.00003 0.00000 0.00502 0.00502 -0.62236 D15 1.61617 0.00001 0.00000 -0.00006 -0.00006 1.61611 D16 0.31697 0.00003 0.00000 -0.00067 -0.00067 0.31629 D17 2.86999 0.00002 0.00000 0.00261 0.00261 2.87260 D18 -1.16965 -0.00001 0.00000 -0.00246 -0.00247 -1.17211 D19 1.87495 -0.00001 0.00000 -0.00315 -0.00315 1.87181 D20 -1.82613 -0.00002 0.00000 -0.00025 -0.00025 -1.82637 D21 -0.06955 0.00000 0.00000 -0.00109 -0.00109 -0.07064 D22 -2.03278 0.00008 0.00000 0.00356 0.00357 -2.02922 D23 2.17269 0.00004 0.00000 0.00337 0.00337 2.17606 D24 0.15532 0.00000 0.00000 0.00254 0.00254 0.15786 D25 -2.03292 0.00009 0.00000 0.00411 0.00411 -2.02881 D26 2.17255 0.00005 0.00000 0.00364 0.00364 2.17620 D27 0.15518 0.00000 0.00000 0.00287 0.00287 0.15805 D28 1.59550 -0.00004 0.00000 -0.00711 -0.00711 1.58839 D29 -1.19093 -0.00005 0.00000 -0.00570 -0.00569 -1.19662 D30 1.17279 0.00000 0.00000 -0.00561 -0.00562 1.16718 D31 -1.61363 -0.00001 0.00000 -0.00420 -0.00420 -1.61784 D32 -0.31547 0.00004 0.00000 0.00112 0.00112 -0.31435 D33 -3.10190 0.00003 0.00000 0.00254 0.00253 -3.09937 D34 -2.87071 0.00002 0.00000 -0.00251 -0.00251 -2.87322 D35 0.62605 0.00002 0.00000 -0.00110 -0.00110 0.62495 D36 1.61504 0.00002 0.00000 0.00314 0.00314 1.61817 D37 3.10313 0.00002 0.00000 0.00164 0.00164 3.10477 D38 -0.62726 0.00003 0.00000 0.00490 0.00490 -0.62236 D39 -1.17147 0.00001 0.00000 0.00458 0.00458 -1.16689 D40 0.31662 0.00001 0.00000 0.00308 0.00308 0.31970 D41 2.86942 0.00003 0.00000 0.00634 0.00634 2.87576 D42 -0.06944 -0.00001 0.00000 -0.00136 -0.00136 -0.07079 D43 1.87513 -0.00005 0.00000 -0.00287 -0.00287 1.87226 D44 -1.82608 -0.00004 0.00000 -0.00011 -0.00011 -1.82618 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.009976 0.001800 NO RMS Displacement 0.002672 0.001200 NO Predicted change in Energy=-5.784126D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535832 -0.401241 -0.203513 2 6 0 -0.582471 0.418999 -0.285467 3 1 0 1.513487 0.042225 -0.275432 4 1 0 0.479910 -1.397859 -0.600533 5 1 0 -0.450315 1.474881 -0.126545 6 6 0 -1.859620 -0.109392 -0.145737 7 1 0 -2.705579 0.554768 -0.179332 8 1 0 -2.061018 -1.089951 -0.536965 9 6 0 0.517465 -0.931449 1.747829 10 6 0 -0.759562 -1.460673 1.886302 11 1 0 1.362954 -1.596275 1.775933 12 1 0 0.720490 0.047042 2.142074 13 1 0 -0.892206 -2.515783 1.722814 14 6 0 -1.877209 -0.639632 1.805036 15 1 0 -2.855627 -1.080862 1.881664 16 1 0 -1.817451 0.357642 2.201507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389285 0.000000 3 H 1.075939 2.129578 0.000000 4 H 1.074243 2.128120 1.802169 0.000000 5 H 2.120906 1.075921 2.435403 3.056569 0.000000 6 C 2.413857 1.389183 3.379003 2.709315 2.120479 7 H 3.379539 2.130090 4.251171 3.759987 2.436310 8 H 2.707239 2.127506 3.758631 2.560305 3.056333 9 C 2.022176 2.677286 2.456357 2.394526 3.200047 10 C 2.677269 2.877691 3.478297 2.779314 3.572767 11 H 2.455696 3.477841 2.629723 2.542976 4.042198 12 H 2.395169 2.780110 2.544249 3.109262 2.925088 13 H 3.197079 3.569604 4.040267 2.920685 4.420497 14 C 3.148630 2.677171 4.036099 3.452200 3.199718 15 H 4.038792 3.480413 5.000355 4.169844 4.043544 16 H 3.449343 2.777405 4.162915 4.026299 2.921833 6 7 8 9 10 6 C 0.000000 7 H 1.076050 0.000000 8 H 1.074763 1.802349 0.000000 9 C 3.148318 4.038663 3.448765 0.000000 10 C 2.676802 3.480780 2.775508 1.389262 0.000000 11 H 4.035916 5.000300 4.162864 1.075934 2.129704 12 H 3.451886 4.169491 4.025765 1.074288 2.128186 13 H 3.196574 4.041629 2.916456 2.120828 1.075909 14 C 2.021628 2.459777 2.391975 2.413067 1.389190 15 H 2.458890 2.635433 2.545831 3.379051 2.130203 16 H 2.393628 2.548730 3.107102 2.705441 2.127147 11 12 13 14 15 11 H 0.000000 12 H 1.802029 0.000000 13 H 2.435993 3.056901 0.000000 14 C 3.378560 2.707980 2.120598 0.000000 15 H 4.251264 3.758802 2.437058 1.076038 0.000000 16 H 3.756844 2.557567 3.056435 1.074856 1.802610 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 -0.979567 -1.205581 0.256414 2 6 0 -1.411859 0.002034 -0.277349 3 1 0 -1.302267 -2.123422 -0.203015 4 1 0 -0.826765 -1.280254 1.317109 5 1 0 -1.803670 0.002889 -1.279392 6 6 0 -0.975889 1.208274 0.256270 7 1 0 -1.299960 2.127746 -0.199177 8 1 0 -0.820058 1.280043 1.317251 9 6 0 0.976410 -1.207764 -0.256758 10 6 0 1.411698 -0.001775 0.278186 11 1 0 1.296070 -2.126974 0.202047 12 1 0 0.824153 -1.281331 -1.317654 13 1 0 1.799186 -0.002154 1.281896 14 6 0 0.979577 1.205302 -0.256684 15 1 0 1.305282 2.124278 0.198570 16 1 0 0.825816 1.276235 -1.318117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5872733 4.0329768 2.4705138 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 231.7184840995 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair_ts_opt_hf_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000005 0.000580 0.001520 Ang= -0.19 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) = -231.619317187 A.U. after 10 cycles NFock= 10 Conv=0.61D-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 -0.000318823 0.000339712 0.000344175 2 6 0.000137412 0.000297344 -0.000152388 3 1 0.000040166 -0.000073467 -0.000230370 4 1 -0.000024685 0.000005336 0.000108463 5 1 0.000048124 -0.000024386 0.000015024 6 6 0.000101141 -0.000680125 -0.000074542 7 1 0.000033873 -0.000085046 0.000096354 8 1 -0.000008311 0.000402495 0.000032205 9 6 -0.000236603 -0.000316370 -0.000294521 10 6 0.000097695 -0.000132907 -0.000042552 11 1 0.000064047 0.000040132 0.000200487 12 1 -0.000072159 -0.000027124 -0.000095890 13 1 0.000041161 -0.000021137 0.000154284 14 6 0.000222554 0.000606983 0.000139786 15 1 0.000038067 0.000091287 -0.000087698 16 1 -0.000163659 -0.000422727 -0.000112819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680125 RMS 0.000215676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000454730 RMS 0.000100650 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06638 0.01037 0.01319 0.01423 0.01731 Eigenvalues --- 0.02015 0.02094 0.02196 0.03011 0.03166 Eigenvalues --- 0.03246 0.03366 0.03553 0.03896 0.04642 Eigenvalues --- 0.05449 0.05718 0.07169 0.07783 0.07807 Eigenvalues --- 0.08040 0.10123 0.10221 0.10503 0.13901 Eigenvalues --- 0.14216 0.15744 0.16465 0.28714 0.31820 Eigenvalues --- 0.32094 0.35415 0.38145 0.38418 0.39077 Eigenvalues --- 0.40143 0.40186 0.40283 0.40351 0.42473 Eigenvalues --- 0.49857 0.53823 Eigenvectors required to have negative eigenvalues: R4 A32 A36 A18 A17 1 0.48457 0.18977 -0.18723 -0.17889 0.17664 R5 A8 R1 R13 A23 1 0.17413 -0.17256 -0.16820 -0.16342 -0.16320 RFO step: Lambda0=7.390493144D-07 Lambda=-1.03532622D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00149947 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62537 -0.00024 0.00000 0.00012 0.00012 2.62549 R2 2.03323 0.00002 0.00000 0.00011 0.00011 2.03334 R3 2.03003 0.00005 0.00000 -0.00006 -0.00006 2.02996 R4 3.82136 0.00007 0.00000 -0.00457 -0.00457 3.81679 R5 4.52621 -0.00008 0.00000 -0.00700 -0.00700 4.51921 R6 2.03320 -0.00002 0.00000 -0.00013 -0.00013 2.03307 R7 2.62518 0.00002 0.00000 0.00015 0.00015 2.62533 R8 4.52500 -0.00008 0.00000 -0.00527 -0.00527 4.51973 R9 2.03344 -0.00008 0.00000 -0.00008 -0.00008 2.03336 R10 2.03101 -0.00041 0.00000 -0.00084 -0.00084 2.03017 R11 4.52330 -0.00004 0.00000 -0.00316 -0.00316 4.52014 R12 4.52018 0.00002 0.00000 0.00017 0.00017 4.52035 R13 2.62533 -0.00025 0.00000 0.00018 0.00018 2.62550 R14 2.03322 0.00003 0.00000 0.00012 0.00012 2.03334 R15 2.03011 0.00001 0.00000 -0.00012 -0.00012 2.02999 R16 2.03317 -0.00001 0.00000 -0.00010 -0.00010 2.03308 R17 2.62519 0.00003 0.00000 0.00017 0.00017 2.62536 R18 2.03342 -0.00008 0.00000 -0.00005 -0.00005 2.03337 R19 2.03118 -0.00045 0.00000 -0.00104 -0.00104 2.03014 A1 2.07617 -0.00003 0.00000 0.00057 0.00056 2.07673 A2 2.07606 0.00000 0.00000 -0.00130 -0.00130 2.07476 A3 1.77666 0.00010 0.00000 0.00143 0.00143 1.77809 A4 1.58012 0.00004 0.00000 0.00024 0.00024 1.58036 A5 1.98775 -0.00002 0.00000 -0.00100 -0.00100 1.98676 A6 1.75262 0.00007 0.00000 0.00224 0.00224 1.75486 A7 1.48897 0.00010 0.00000 0.00295 0.00295 1.49192 A8 2.14074 -0.00007 0.00000 0.00037 0.00037 2.14110 A9 2.06215 0.00005 0.00000 0.00062 0.00062 2.06277 A10 2.10544 -0.00024 0.00000 -0.00230 -0.00230 2.10314 A11 2.06161 0.00018 0.00000 0.00115 0.00114 2.06275 A12 2.07700 -0.00006 0.00000 0.00013 0.00013 2.07713 A13 2.07451 0.00013 0.00000 -0.00008 -0.00008 2.07443 A14 1.57902 -0.00002 0.00000 -0.00012 -0.00012 1.57890 A15 1.98716 -0.00007 0.00000 -0.00045 -0.00045 1.98671 A16 1.49476 -0.00005 0.00000 -0.00114 -0.00114 1.49362 A17 2.13918 0.00004 0.00000 0.00195 0.00195 2.14114 A18 0.99730 -0.00005 0.00000 -0.00150 -0.00150 0.99581 A19 1.77666 0.00005 0.00000 0.00145 0.00145 1.77811 A20 1.75187 0.00011 0.00000 0.00317 0.00316 1.75503 A21 1.57993 0.00002 0.00000 0.00053 0.00053 1.58046 A22 1.48829 0.00011 0.00000 0.00387 0.00387 1.49215 A23 2.14157 -0.00005 0.00000 -0.00086 -0.00086 2.14071 A24 2.07641 -0.00001 0.00000 0.00045 0.00044 2.07685 A25 2.07614 -0.00006 0.00000 -0.00141 -0.00141 2.07473 A26 1.98746 0.00003 0.00000 -0.00074 -0.00074 1.98672 A27 2.06208 0.00002 0.00000 0.00073 0.00073 2.06281 A28 2.10431 -0.00014 0.00000 -0.00128 -0.00128 2.10303 A29 2.06181 0.00011 0.00000 0.00091 0.00091 2.06272 A30 1.57863 -0.00005 0.00000 0.00022 0.00022 1.57885 A31 1.49337 -0.00001 0.00000 0.00024 0.00024 1.49362 A32 2.14135 0.00003 0.00000 -0.00035 -0.00035 2.14100 A33 2.07719 -0.00005 0.00000 -0.00002 -0.00002 2.07717 A34 2.07380 0.00016 0.00000 0.00079 0.00079 2.07459 A35 1.98749 -0.00010 0.00000 -0.00088 -0.00088 1.98661 A36 0.99593 -0.00003 0.00000 -0.00003 -0.00003 0.99590 D1 -0.31023 -0.00011 0.00000 -0.00462 -0.00462 -0.31485 D2 -3.09835 -0.00011 0.00000 -0.00319 -0.00319 -3.10154 D3 -2.86913 -0.00003 0.00000 -0.00111 -0.00111 -2.87024 D4 0.62593 -0.00003 0.00000 0.00032 0.00032 0.62626 D5 1.59333 0.00003 0.00000 -0.00073 -0.00073 1.59260 D6 -1.19479 0.00003 0.00000 0.00071 0.00071 -1.19408 D7 1.17220 0.00003 0.00000 -0.00114 -0.00114 1.17106 D8 -1.61592 0.00003 0.00000 0.00029 0.00029 -1.61563 D9 0.95827 0.00003 0.00000 0.00011 0.00011 0.95837 D10 3.10098 0.00007 0.00000 0.00226 0.00226 3.10325 D11 3.10099 0.00006 0.00000 0.00205 0.00205 3.10304 D12 -1.03948 0.00010 0.00000 0.00420 0.00420 -1.03527 D13 3.10452 -0.00005 0.00000 -0.00154 -0.00154 3.10297 D14 -0.62236 -0.00007 0.00000 -0.00244 -0.00244 -0.62480 D15 1.61611 0.00002 0.00000 -0.00017 -0.00017 1.61594 D16 0.31629 -0.00002 0.00000 -0.00001 -0.00001 0.31629 D17 2.87260 -0.00005 0.00000 -0.00090 -0.00090 2.87169 D18 -1.17211 0.00005 0.00000 0.00137 0.00137 -1.17074 D19 1.87181 0.00012 0.00000 0.00159 0.00159 1.87340 D20 -1.82637 0.00009 0.00000 0.00092 0.00092 -1.82546 D21 -0.07064 0.00000 0.00000 0.00020 0.00020 -0.07044 D22 -2.02922 -0.00013 0.00000 -0.00121 -0.00121 -2.03043 D23 2.17606 -0.00007 0.00000 -0.00139 -0.00139 2.17467 D24 0.15786 0.00004 0.00000 -0.00051 -0.00051 0.15735 D25 -2.02881 -0.00013 0.00000 -0.00173 -0.00173 -2.03054 D26 2.17620 -0.00008 0.00000 -0.00169 -0.00169 2.17451 D27 0.15805 0.00004 0.00000 -0.00071 -0.00071 0.15734 D28 1.58839 0.00010 0.00000 0.00373 0.00373 1.59212 D29 -1.19662 0.00008 0.00000 0.00243 0.00243 -1.19419 D30 1.16718 0.00008 0.00000 0.00345 0.00345 1.17062 D31 -1.61784 0.00006 0.00000 0.00214 0.00214 -1.61569 D32 -0.31435 -0.00006 0.00000 -0.00125 -0.00125 -0.31560 D33 -3.09937 -0.00008 0.00000 -0.00255 -0.00255 -3.10192 D34 -2.87322 0.00000 0.00000 0.00213 0.00213 -2.87109 D35 0.62495 -0.00002 0.00000 0.00083 0.00083 0.62578 D36 1.61817 -0.00001 0.00000 -0.00218 -0.00218 1.61600 D37 3.10477 -0.00005 0.00000 -0.00178 -0.00177 3.10299 D38 -0.62236 -0.00008 0.00000 -0.00226 -0.00226 -0.62462 D39 -1.16689 -0.00001 0.00000 -0.00345 -0.00345 -1.17034 D40 0.31970 -0.00005 0.00000 -0.00304 -0.00304 0.31666 D41 2.87576 -0.00008 0.00000 -0.00353 -0.00353 2.87223 D42 -0.07079 0.00000 0.00000 0.00036 0.00036 -0.07043 D43 1.87226 0.00009 0.00000 0.00111 0.00111 1.87336 D44 -1.82618 0.00007 0.00000 0.00089 0.00089 -1.82530 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.006200 0.001800 NO RMS Displacement 0.001499 0.001200 NO Predicted change in Energy=-4.807134D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535350 -0.400581 -0.202326 2 6 0 -0.582338 0.420526 -0.285074 3 1 0 1.513627 0.041214 -0.276878 4 1 0 0.477613 -1.396936 -0.599658 5 1 0 -0.450326 1.476220 -0.125243 6 6 0 -1.858782 -0.109772 -0.145316 7 1 0 -2.705699 0.553159 -0.177696 8 1 0 -2.059115 -1.089405 -0.538192 9 6 0 0.517306 -0.932144 1.746146 10 6 0 -0.759567 -1.461535 1.886331 11 1 0 1.363486 -1.596058 1.777187 12 1 0 0.719055 0.046811 2.139725 13 1 0 -0.892547 -2.517050 1.726094 14 6 0 -1.876521 -0.639495 1.804076 15 1 0 -2.855339 -1.079856 1.880241 16 1 0 -1.817123 0.357339 2.200218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389349 0.000000 3 H 1.075997 2.130027 0.000000 4 H 1.074211 2.127352 1.801607 0.000000 5 H 2.121292 1.075855 2.437078 3.056332 0.000000 6 C 2.412402 1.389265 3.378350 2.705912 2.121208 7 H 3.378553 2.130207 4.251428 3.756913 2.437519 8 H 2.705278 2.127165 3.756471 2.556041 3.056332 9 C 2.019759 2.676713 2.456157 2.391737 3.199785 10 C 2.676736 2.878987 3.479244 2.777576 3.573859 11 H 2.456307 3.479334 2.631043 2.544369 4.043272 12 H 2.391465 2.777218 2.543884 3.105949 2.922455 13 H 3.199552 3.573567 4.043055 2.922520 4.423711 14 C 3.146403 2.676398 4.035696 3.448711 3.198837 15 H 4.036740 3.479407 4.999783 4.166415 4.042225 16 H 3.446851 2.775854 4.162912 4.022760 2.920239 6 7 8 9 10 6 C 0.000000 7 H 1.076008 0.000000 8 H 1.074321 1.801678 0.000000 9 C 3.146382 4.036713 3.446864 0.000000 10 C 2.676401 3.479458 2.775899 1.389357 0.000000 11 H 4.035849 4.999897 4.163157 1.075996 2.130109 12 H 3.448358 4.166025 4.022493 1.074225 2.127355 13 H 3.198558 4.042044 2.919939 2.121324 1.075858 14 C 2.020161 2.457108 2.392066 2.412345 1.389281 15 H 2.457046 2.631395 2.546151 3.378541 2.130253 16 H 2.391957 2.546053 3.106528 2.705274 2.127264 11 12 13 14 15 11 H 0.000000 12 H 1.801595 0.000000 13 H 2.437319 3.056425 0.000000 14 C 3.378370 2.705678 2.121203 0.000000 15 H 4.251538 3.756728 2.437589 1.076013 0.000000 16 H 3.756460 2.555834 3.056427 1.074306 1.801612 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 -0.976928 -1.206178 0.256260 2 6 0 -1.412474 0.000354 -0.277473 3 1 0 -1.300349 -2.125316 -0.200197 4 1 0 -0.823319 -1.278848 1.316945 5 1 0 -1.804379 0.000856 -1.279408 6 6 0 -0.976620 1.206224 0.257286 7 1 0 -1.300642 2.126110 -0.197261 8 1 0 -0.821775 1.277192 1.318018 9 6 0 0.976719 -1.206336 -0.256271 10 6 0 1.412508 0.000080 0.277546 11 1 0 1.300099 -2.125642 0.199874 12 1 0 0.822764 -1.278774 -1.316935 13 1 0 1.804012 0.000551 1.279642 14 6 0 0.976898 1.206009 -0.257320 15 1 0 1.301024 2.125895 0.197165 16 1 0 0.821952 1.277059 -1.318016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907388 4.0347322 2.4720097 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 231.7698981650 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair_ts_opt_hf_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000330 -0.000645 Ang= -0.08 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) = -231.619322242 A.U. after 10 cycles NFock= 10 Conv=0.31D-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 -0.000016744 0.000037999 0.000030710 2 6 -0.000018225 0.000012290 0.000037735 3 1 0.000009119 -0.000029496 -0.000057037 4 1 0.000008934 -0.000017799 -0.000015188 5 1 0.000001677 0.000000603 -0.000001941 6 6 0.000041083 -0.000050969 -0.000115873 7 1 0.000006082 -0.000018642 0.000012967 8 1 -0.000029573 0.000063884 0.000014262 9 6 -0.000030761 -0.000015713 -0.000034383 10 6 -0.000026710 0.000030874 -0.000057029 11 1 0.000013002 0.000020436 0.000037311 12 1 0.000009696 -0.000006258 0.000038672 13 1 0.000006574 -0.000001582 0.000031280 14 6 0.000036744 0.000019582 0.000086643 15 1 0.000015183 0.000009503 -0.000016136 16 1 -0.000026081 -0.000054710 0.000008007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115873 RMS 0.000034858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062166 RMS 0.000014432 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06295 0.01046 0.01080 0.01406 0.01744 Eigenvalues --- 0.01923 0.02101 0.02192 0.03042 0.03152 Eigenvalues --- 0.03287 0.03351 0.03452 0.03908 0.04543 Eigenvalues --- 0.05476 0.05718 0.07092 0.07779 0.07811 Eigenvalues --- 0.08036 0.10124 0.10197 0.10502 0.13889 Eigenvalues --- 0.14211 0.15750 0.16534 0.28710 0.31816 Eigenvalues --- 0.32077 0.35429 0.38153 0.38417 0.39078 Eigenvalues --- 0.40143 0.40186 0.40284 0.40343 0.42465 Eigenvalues --- 0.49856 0.53805 Eigenvectors required to have negative eigenvalues: R4 A32 A36 A18 A17 1 0.47336 0.18268 -0.18098 -0.17394 0.17266 R12 R5 R1 A8 A23 1 -0.17165 0.16658 -0.16603 -0.16576 -0.16194 RFO step: Lambda0=1.223214192D-08 Lambda=-4.61119376D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063196 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62549 0.00000 0.00000 -0.00003 -0.00003 2.62546 R2 2.03334 0.00000 0.00000 0.00001 0.00001 2.03335 R3 2.02996 0.00001 0.00000 0.00009 0.00009 2.03005 R4 3.81679 0.00001 0.00000 0.00069 0.00069 3.81748 R5 4.51921 0.00002 0.00000 0.00122 0.00122 4.52044 R6 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03307 R7 2.62533 -0.00001 0.00000 -0.00003 -0.00003 2.62530 R8 4.51973 0.00002 0.00000 0.00075 0.00075 4.52048 R9 2.03336 -0.00002 0.00000 -0.00003 -0.00003 2.03333 R10 2.03017 -0.00006 0.00000 -0.00019 -0.00019 2.02998 R11 4.52014 0.00003 0.00000 0.00052 0.00052 4.52066 R12 4.52035 0.00002 0.00000 0.00009 0.00009 4.52044 R13 2.62550 -0.00001 0.00000 -0.00007 -0.00007 2.62544 R14 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R15 2.02999 0.00000 0.00000 0.00005 0.00005 2.03004 R16 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R17 2.62536 -0.00004 0.00000 -0.00009 -0.00009 2.62527 R18 2.03337 -0.00002 0.00000 -0.00004 -0.00004 2.03333 R19 2.03014 -0.00006 0.00000 -0.00016 -0.00016 2.02998 A1 2.07673 0.00001 0.00000 0.00031 0.00031 2.07704 A2 2.07476 0.00000 0.00000 0.00001 0.00001 2.07477 A3 1.77809 0.00000 0.00000 -0.00047 -0.00047 1.77762 A4 1.58036 0.00000 0.00000 -0.00077 -0.00077 1.57958 A5 1.98676 -0.00002 0.00000 -0.00032 -0.00032 1.98644 A6 1.75486 0.00002 0.00000 0.00041 0.00041 1.75527 A7 1.49192 0.00002 0.00000 0.00096 0.00096 1.49287 A8 2.14110 0.00000 0.00000 -0.00001 -0.00001 2.14109 A9 2.06277 0.00000 0.00000 0.00004 0.00004 2.06281 A10 2.10314 -0.00001 0.00000 -0.00001 -0.00001 2.10313 A11 2.06275 0.00001 0.00000 0.00014 0.00014 2.06290 A12 2.07713 0.00000 0.00000 0.00004 0.00004 2.07717 A13 2.07443 0.00002 0.00000 0.00037 0.00037 2.07480 A14 1.57890 0.00000 0.00000 0.00026 0.00026 1.57916 A15 1.98671 -0.00001 0.00000 -0.00016 -0.00016 1.98654 A16 1.49362 0.00000 0.00000 -0.00052 -0.00052 1.49310 A17 2.14114 -0.00001 0.00000 -0.00025 -0.00025 2.14089 A18 0.99581 0.00001 0.00000 0.00012 0.00012 0.99593 A19 1.77811 0.00000 0.00000 -0.00042 -0.00042 1.77768 A20 1.75503 0.00001 0.00000 0.00041 0.00041 1.75544 A21 1.58046 0.00000 0.00000 -0.00078 -0.00078 1.57968 A22 1.49215 0.00001 0.00000 0.00088 0.00088 1.49303 A23 2.14071 0.00001 0.00000 0.00036 0.00036 2.14107 A24 2.07685 0.00000 0.00000 0.00018 0.00018 2.07703 A25 2.07473 0.00000 0.00000 -0.00006 -0.00006 2.07467 A26 1.98672 -0.00002 0.00000 -0.00030 -0.00030 1.98642 A27 2.06281 -0.00001 0.00000 0.00005 0.00005 2.06285 A28 2.10303 0.00001 0.00000 0.00003 0.00003 2.10306 A29 2.06272 0.00001 0.00000 0.00020 0.00020 2.06292 A30 1.57885 0.00000 0.00000 0.00046 0.00046 1.57931 A31 1.49362 0.00000 0.00000 -0.00053 -0.00053 1.49309 A32 2.14100 -0.00001 0.00000 0.00004 0.00004 2.14105 A33 2.07717 0.00000 0.00000 -0.00004 -0.00004 2.07713 A34 2.07459 0.00000 0.00000 0.00008 0.00008 2.07466 A35 1.98661 -0.00001 0.00000 -0.00006 -0.00006 1.98655 A36 0.99590 0.00001 0.00000 -0.00007 -0.00007 0.99583 D1 -0.31485 -0.00002 0.00000 -0.00064 -0.00064 -0.31549 D2 -3.10154 -0.00003 0.00000 -0.00123 -0.00123 -3.10276 D3 -2.87024 0.00000 0.00000 -0.00055 -0.00055 -2.87079 D4 0.62626 -0.00001 0.00000 -0.00113 -0.00113 0.62513 D5 1.59260 0.00000 0.00000 -0.00032 -0.00032 1.59228 D6 -1.19408 -0.00001 0.00000 -0.00090 -0.00090 -1.19499 D7 1.17106 0.00000 0.00000 0.00001 0.00001 1.17107 D8 -1.61563 -0.00001 0.00000 -0.00057 -0.00057 -1.61620 D9 0.95837 0.00000 0.00000 0.00096 0.00096 0.95933 D10 3.10325 0.00001 0.00000 0.00115 0.00115 3.10440 D11 3.10304 0.00001 0.00000 0.00128 0.00128 3.10432 D12 -1.03527 0.00002 0.00000 0.00148 0.00148 -1.03380 D13 3.10297 -0.00001 0.00000 -0.00019 -0.00019 3.10279 D14 -0.62480 0.00000 0.00000 0.00022 0.00022 -0.62458 D15 1.61594 -0.00001 0.00000 0.00026 0.00026 1.61621 D16 0.31629 -0.00001 0.00000 -0.00075 -0.00075 0.31553 D17 2.87169 0.00000 0.00000 -0.00034 -0.00034 2.87135 D18 -1.17074 -0.00001 0.00000 -0.00030 -0.00030 -1.17104 D19 1.87340 0.00000 0.00000 -0.00005 -0.00005 1.87334 D20 -1.82546 0.00001 0.00000 0.00039 0.00039 -1.82507 D21 -0.07044 0.00000 0.00000 -0.00056 -0.00056 -0.07100 D22 -2.03043 0.00000 0.00000 0.00072 0.00072 -2.02971 D23 2.17467 0.00000 0.00000 0.00068 0.00068 2.17535 D24 0.15735 0.00001 0.00000 0.00129 0.00129 0.15864 D25 -2.03054 0.00001 0.00000 0.00083 0.00083 -2.02971 D26 2.17451 0.00000 0.00000 0.00089 0.00089 2.17540 D27 0.15734 0.00001 0.00000 0.00131 0.00131 0.15865 D28 1.59212 0.00000 0.00000 0.00026 0.00026 1.59238 D29 -1.19419 -0.00001 0.00000 -0.00067 -0.00067 -1.19486 D30 1.17062 0.00000 0.00000 0.00052 0.00052 1.17115 D31 -1.61569 -0.00001 0.00000 -0.00040 -0.00040 -1.61609 D32 -0.31560 -0.00001 0.00000 -0.00004 -0.00004 -0.31565 D33 -3.10192 -0.00003 0.00000 -0.00097 -0.00097 -3.10289 D34 -2.87109 0.00002 0.00000 0.00038 0.00038 -2.87071 D35 0.62578 0.00000 0.00000 -0.00054 -0.00054 0.62523 D36 1.61600 -0.00001 0.00000 0.00017 0.00017 1.61617 D37 3.10299 -0.00001 0.00000 -0.00017 -0.00017 3.10282 D38 -0.62462 0.00000 0.00000 -0.00024 -0.00024 -0.62486 D39 -1.17034 -0.00002 0.00000 -0.00072 -0.00072 -1.17106 D40 0.31666 -0.00002 0.00000 -0.00107 -0.00107 0.31559 D41 2.87223 -0.00001 0.00000 -0.00113 -0.00113 2.87109 D42 -0.07043 0.00000 0.00000 -0.00058 -0.00058 -0.07101 D43 1.87336 0.00000 0.00000 0.00020 0.00020 1.87356 D44 -1.82530 0.00001 0.00000 0.00014 0.00014 -1.82516 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002285 0.001800 NO RMS Displacement 0.000632 0.001200 YES Predicted change in Energy=-2.244438D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535266 -0.400894 -0.202665 2 6 0 -0.582156 0.420602 -0.284908 3 1 0 1.513801 0.040196 -0.278088 4 1 0 0.476890 -1.397399 -0.599650 5 1 0 -0.449764 1.476235 -0.125005 6 6 0 -1.858741 -0.109385 -0.145435 7 1 0 -2.705461 0.553799 -0.177225 8 1 0 -2.059687 -1.088688 -0.538538 9 6 0 0.517327 -0.931754 1.746377 10 6 0 -0.759390 -1.461541 1.886123 11 1 0 1.363864 -1.595178 1.778231 12 1 0 0.718528 0.047356 2.139917 13 1 0 -0.891936 -2.517173 1.726356 14 6 0 -1.876552 -0.639854 1.803944 15 1 0 -2.855208 -1.080603 1.879610 16 1 0 -1.817701 0.356720 2.200590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389335 0.000000 3 H 1.076002 2.130209 0.000000 4 H 1.074257 2.127385 1.801463 0.000000 5 H 2.121303 1.075852 2.437464 3.056427 0.000000 6 C 2.412369 1.389247 3.378463 2.705636 2.121278 7 H 3.378521 2.130203 4.251604 3.756725 2.437578 8 H 2.705486 2.127295 3.756598 2.556024 3.056418 9 C 2.020123 2.676536 2.456849 2.392133 3.199335 10 C 2.676592 2.878758 3.479429 2.776971 3.573658 11 H 2.456997 3.479498 2.631611 2.545615 4.042911 12 H 2.392113 2.776845 2.545439 3.106595 2.921725 13 H 3.199479 3.573746 4.042957 2.921965 4.423840 14 C 3.146497 2.676439 4.036312 3.448163 3.199124 15 H 4.036482 3.479299 5.000009 4.165329 4.042532 16 H 3.447618 2.776392 4.164485 4.022863 2.921123 6 7 8 9 10 6 C 0.000000 7 H 1.075992 0.000000 8 H 1.074218 1.801482 0.000000 9 C 3.146576 4.036518 3.447675 0.000000 10 C 2.676589 3.479396 2.776467 1.389321 0.000000 11 H 4.036490 5.000132 4.164691 1.075998 2.130190 12 H 3.448147 4.165253 4.022834 1.074249 2.127305 13 H 3.199337 4.042693 2.921293 2.121315 1.075849 14 C 2.020344 2.457016 2.392114 2.412297 1.389235 15 H 2.457035 2.631400 2.545655 3.378446 2.130166 16 H 2.392232 2.545774 3.106539 2.705333 2.127201 11 12 13 14 15 11 H 0.000000 12 H 1.801443 0.000000 13 H 2.437499 3.056376 0.000000 14 C 3.378403 2.705471 2.121277 0.000000 15 H 4.251545 3.756546 2.437551 1.075990 0.000000 16 H 3.756414 2.555747 3.056337 1.074221 1.801485 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 -0.976476 -1.206552 0.256678 2 6 0 -1.412310 -0.000436 -0.277722 3 1 0 -1.299864 -2.126209 -0.198767 4 1 0 -0.822491 -1.278503 1.317404 5 1 0 -1.804083 -0.000518 -1.279706 6 6 0 -0.977436 1.205817 0.256925 7 1 0 -1.301476 2.125395 -0.198194 8 1 0 -0.823019 1.277522 1.317566 9 6 0 0.977340 -1.205830 -0.256644 10 6 0 1.412357 0.000585 0.277712 11 1 0 1.301563 -2.125253 0.198671 12 1 0 0.823389 -1.277800 -1.317366 13 1 0 1.804252 0.000823 1.279645 14 6 0 0.976472 1.206467 -0.256916 15 1 0 1.299906 2.126292 0.198130 16 1 0 0.822142 1.277946 -1.317587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906703 4.0344255 2.4719585 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 231.7668304303 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair_ts_opt_hf_321g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000039 -0.000231 Ang= 0.03 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) = -231.619322454 A.U. after 8 cycles NFock= 8 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 -0.000001806 -0.000001292 0.000038660 2 6 -0.000002797 -0.000010935 -0.000057727 3 1 -0.000007025 0.000002397 -0.000006786 4 1 -0.000007518 0.000011535 0.000000377 5 1 -0.000005738 -0.000003649 0.000001717 6 6 0.000033135 0.000041194 -0.000012152 7 1 0.000005212 0.000003627 -0.000000949 8 1 -0.000001387 -0.000007997 -0.000014579 9 6 0.000003847 0.000001722 -0.000014450 10 6 -0.000004093 -0.000004506 0.000031898 11 1 -0.000002223 -0.000001289 -0.000005031 12 1 -0.000001987 -0.000001312 -0.000002517 13 1 -0.000002408 0.000002637 -0.000004987 14 6 0.000005394 -0.000045374 0.000049152 15 1 -0.000001442 -0.000001878 -0.000001544 16 1 -0.000009163 0.000015119 -0.000001081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057727 RMS 0.000017530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026827 RMS 0.000009114 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06058 0.00714 0.01052 0.01431 0.01766 Eigenvalues --- 0.02010 0.02120 0.02199 0.02906 0.03153 Eigenvalues --- 0.03303 0.03343 0.03419 0.03914 0.04559 Eigenvalues --- 0.05496 0.05729 0.06875 0.07778 0.07805 Eigenvalues --- 0.08013 0.10136 0.10218 0.10518 0.13897 Eigenvalues --- 0.14215 0.15750 0.16528 0.28710 0.31818 Eigenvalues --- 0.32080 0.35412 0.38178 0.38419 0.39078 Eigenvalues --- 0.40143 0.40186 0.40284 0.40341 0.42473 Eigenvalues --- 0.49856 0.53780 Eigenvectors required to have negative eigenvalues: R4 A32 A36 R12 A17 1 0.45031 0.18800 -0.18578 -0.18171 0.18160 A18 R11 A23 R1 A8 1 -0.18065 -0.16962 -0.16353 -0.16303 -0.16136 RFO step: Lambda0=2.921853559D-08 Lambda=-1.03085447D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029012 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62546 -0.00001 0.00000 -0.00016 -0.00016 2.62530 R2 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R3 2.03005 -0.00001 0.00000 -0.00004 -0.00004 2.03001 R4 3.81748 0.00001 0.00000 0.00094 0.00094 3.81842 R5 4.52044 0.00000 0.00000 0.00040 0.00040 4.52084 R6 2.03307 0.00000 0.00000 -0.00002 -0.00002 2.03305 R7 2.62530 -0.00003 0.00000 -0.00001 -0.00001 2.62528 R8 4.52048 0.00000 0.00000 0.00049 0.00049 4.52097 R9 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03332 R10 2.02998 0.00001 0.00000 0.00004 0.00004 2.03002 R11 4.52066 0.00002 0.00000 -0.00011 -0.00011 4.52055 R12 4.52044 0.00002 0.00000 0.00029 0.00029 4.52073 R13 2.62544 0.00001 0.00000 -0.00010 -0.00010 2.62534 R14 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R15 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R16 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R17 2.62527 -0.00001 0.00000 0.00005 0.00005 2.62532 R18 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 R19 2.02998 0.00002 0.00000 0.00003 0.00003 2.03001 A1 2.07704 -0.00001 0.00000 0.00006 0.00006 2.07710 A2 2.07477 -0.00001 0.00000 -0.00011 -0.00011 2.07466 A3 1.77762 0.00001 0.00000 0.00001 0.00001 1.77764 A4 1.57958 0.00001 0.00000 -0.00010 -0.00010 1.57949 A5 1.98644 0.00001 0.00000 0.00010 0.00010 1.98654 A6 1.75527 0.00000 0.00000 0.00008 0.00008 1.75535 A7 1.49287 0.00000 0.00000 0.00024 0.00024 1.49312 A8 2.14109 0.00000 0.00000 -0.00018 -0.00018 2.14091 A9 2.06281 0.00001 0.00000 0.00008 0.00008 2.06289 A10 2.10313 -0.00001 0.00000 -0.00010 -0.00010 2.10303 A11 2.06290 0.00000 0.00000 -0.00003 -0.00003 2.06287 A12 2.07717 0.00000 0.00000 -0.00010 -0.00010 2.07706 A13 2.07480 0.00000 0.00000 -0.00015 -0.00015 2.07465 A14 1.57916 0.00002 0.00000 0.00054 0.00054 1.57970 A15 1.98654 0.00001 0.00000 0.00001 0.00001 1.98656 A16 1.49310 0.00000 0.00000 -0.00013 -0.00013 1.49298 A17 2.14089 -0.00002 0.00000 -0.00003 -0.00003 2.14086 A18 0.99593 0.00002 0.00000 0.00004 0.00004 0.99597 A19 1.77768 0.00001 0.00000 -0.00014 -0.00014 1.77755 A20 1.75544 0.00000 0.00000 -0.00019 -0.00019 1.75526 A21 1.57968 0.00000 0.00000 -0.00030 -0.00030 1.57938 A22 1.49303 0.00000 0.00000 0.00004 0.00004 1.49307 A23 2.14107 0.00000 0.00000 -0.00027 -0.00027 2.14080 A24 2.07703 -0.00001 0.00000 0.00009 0.00009 2.07712 A25 2.07467 0.00000 0.00000 0.00013 0.00013 2.07480 A26 1.98642 0.00001 0.00000 0.00011 0.00011 1.98653 A27 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06284 A28 2.10306 0.00000 0.00000 0.00008 0.00008 2.10314 A29 2.06292 0.00000 0.00000 -0.00007 -0.00007 2.06284 A30 1.57931 0.00000 0.00000 0.00020 0.00020 1.57951 A31 1.49309 0.00001 0.00000 -0.00014 -0.00014 1.49295 A32 2.14105 -0.00002 0.00000 -0.00031 -0.00031 2.14074 A33 2.07713 0.00000 0.00000 -0.00006 -0.00006 2.07707 A34 2.07466 0.00001 0.00000 0.00020 0.00020 2.07487 A35 1.98655 0.00000 0.00000 -0.00004 -0.00004 1.98651 A36 0.99583 0.00002 0.00000 0.00022 0.00022 0.99605 D1 -0.31549 -0.00001 0.00000 -0.00017 -0.00017 -0.31567 D2 -3.10276 0.00000 0.00000 -0.00003 -0.00003 -3.10279 D3 -2.87079 0.00000 0.00000 -0.00030 -0.00030 -2.87109 D4 0.62513 0.00001 0.00000 -0.00015 -0.00015 0.62497 D5 1.59228 0.00000 0.00000 -0.00005 -0.00005 1.59224 D6 -1.19499 0.00001 0.00000 0.00010 0.00010 -1.19488 D7 1.17107 0.00000 0.00000 0.00005 0.00005 1.17111 D8 -1.61620 0.00001 0.00000 0.00019 0.00019 -1.61601 D9 0.95933 0.00001 0.00000 0.00033 0.00033 0.95966 D10 3.10440 0.00000 0.00000 0.00031 0.00031 3.10471 D11 3.10432 0.00001 0.00000 0.00043 0.00043 3.10475 D12 -1.03380 0.00000 0.00000 0.00041 0.00041 -1.03339 D13 3.10279 0.00000 0.00000 -0.00002 -0.00002 3.10276 D14 -0.62458 0.00000 0.00000 -0.00047 -0.00047 -0.62505 D15 1.61621 -0.00002 0.00000 -0.00018 -0.00018 1.61602 D16 0.31553 0.00000 0.00000 0.00010 0.00010 0.31564 D17 2.87135 0.00000 0.00000 -0.00034 -0.00034 2.87101 D18 -1.17104 -0.00001 0.00000 -0.00006 -0.00006 -1.17110 D19 1.87334 0.00000 0.00000 0.00036 0.00036 1.87370 D20 -1.82507 0.00000 0.00000 -0.00010 -0.00010 -1.82517 D21 -0.07100 0.00000 0.00000 -0.00027 -0.00027 -0.07127 D22 -2.02971 0.00000 0.00000 0.00037 0.00037 -2.02934 D23 2.17535 0.00001 0.00000 0.00052 0.00052 2.17587 D24 0.15864 0.00000 0.00000 0.00059 0.00059 0.15923 D25 -2.02971 0.00000 0.00000 0.00029 0.00029 -2.02942 D26 2.17540 0.00000 0.00000 0.00036 0.00036 2.17576 D27 0.15865 0.00000 0.00000 0.00057 0.00057 0.15922 D28 1.59238 0.00000 0.00000 -0.00014 -0.00014 1.59224 D29 -1.19486 0.00001 0.00000 -0.00009 -0.00009 -1.19495 D30 1.17115 0.00000 0.00000 0.00001 0.00001 1.17116 D31 -1.61609 0.00001 0.00000 0.00006 0.00006 -1.61604 D32 -0.31565 0.00000 0.00000 0.00014 0.00014 -0.31551 D33 -3.10289 0.00001 0.00000 0.00019 0.00019 -3.10270 D34 -2.87071 0.00000 0.00000 -0.00048 -0.00048 -2.87119 D35 0.62523 0.00001 0.00000 -0.00043 -0.00043 0.62480 D36 1.61617 -0.00002 0.00000 -0.00016 -0.00016 1.61601 D37 3.10282 -0.00001 0.00000 -0.00021 -0.00021 3.10262 D38 -0.62486 0.00000 0.00000 -0.00002 -0.00002 -0.62488 D39 -1.17106 -0.00001 0.00000 -0.00013 -0.00012 -1.17118 D40 0.31559 0.00000 0.00000 -0.00017 -0.00017 0.31543 D41 2.87109 0.00001 0.00000 0.00002 0.00002 2.87111 D42 -0.07101 0.00000 0.00000 -0.00025 -0.00025 -0.07126 D43 1.87356 -0.00001 0.00000 -0.00002 -0.00002 1.87354 D44 -1.82516 0.00000 0.00000 0.00014 0.00014 -1.82502 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000999 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-3.693286D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0201 -DE/DX = 0.0 ! ! R5 R(1,12) 2.3921 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0759 -DE/DX = 0.0 ! ! R7 R(2,6) 1.3892 -DE/DX = 0.0 ! ! R8 R(4,9) 2.3921 -DE/DX = 0.0 ! ! R9 R(6,7) 1.076 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R11 R(6,16) 2.3922 -DE/DX = 0.0 ! ! R12 R(8,14) 2.3921 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R14 R(9,11) 1.076 -DE/DX = 0.0 ! ! R15 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0758 -DE/DX = 0.0 ! ! R17 R(10,14) 1.3892 -DE/DX = 0.0 ! ! R18 R(14,15) 1.076 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0055 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8756 -DE/DX = 0.0 ! ! A3 A(2,1,9) 101.8501 -DE/DX = 0.0 ! ! A4 A(2,1,12) 90.5035 -DE/DX = 0.0 ! ! A5 A(3,1,4) 113.8147 -DE/DX = 0.0 ! ! A6 A(3,1,9) 100.5696 -DE/DX = 0.0 ! ! A7 A(3,1,12) 85.5354 -DE/DX = 0.0 ! ! A8 A(4,1,12) 122.6754 -DE/DX = 0.0 ! ! A9 A(1,2,5) 118.1904 -DE/DX = 0.0 ! ! A10 A(1,2,6) 120.5006 -DE/DX = 0.0 ! ! A11 A(5,2,6) 118.1953 -DE/DX = 0.0 ! ! A12 A(2,6,7) 119.013 -DE/DX = 0.0 ! ! A13 A(2,6,8) 118.8775 -DE/DX = 0.0 ! ! A14 A(2,6,16) 90.479 -DE/DX = 0.0 ! ! A15 A(7,6,8) 113.8205 -DE/DX = 0.0 ! ! A16 A(7,6,16) 85.5485 -DE/DX = 0.0 ! ! A17 A(8,6,16) 122.6639 -DE/DX = 0.0 ! ! A18 A(6,8,14) 57.0625 -DE/DX = 0.0 ! ! A19 A(1,9,10) 101.8538 -DE/DX = 0.0 ! ! A20 A(1,9,11) 100.5796 -DE/DX = 0.0 ! ! A21 A(4,9,10) 90.5091 -DE/DX = 0.0 ! ! A22 A(4,9,11) 85.5444 -DE/DX = 0.0 ! ! A23 A(4,9,12) 122.6743 -DE/DX = 0.0 ! ! A24 A(10,9,11) 119.0052 -DE/DX = 0.0 ! ! A25 A(10,9,12) 118.8699 -DE/DX = 0.0 ! ! A26 A(11,9,12) 113.8136 -DE/DX = 0.0 ! ! A27 A(9,10,13) 118.1928 -DE/DX = 0.0 ! ! A28 A(9,10,14) 120.4965 -DE/DX = 0.0 ! ! A29 A(13,10,14) 118.1964 -DE/DX = 0.0 ! ! A30 A(8,14,10) 90.4878 -DE/DX = 0.0 ! ! A31 A(8,14,15) 85.5478 -DE/DX = 0.0 ! ! A32 A(8,14,16) 122.6729 -DE/DX = 0.0 ! ! A33 A(10,14,15) 119.0108 -DE/DX = 0.0 ! ! A34 A(10,14,16) 118.8695 -DE/DX = 0.0 ! ! A35 A(15,14,16) 113.8208 -DE/DX = 0.0 ! ! A36 A(6,16,14) 57.0569 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -18.0765 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -177.7751 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -164.4842 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 35.8171 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 91.231 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -68.4677 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) 67.0971 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) -92.6016 -DE/DX = 0.0 ! ! D9 D(2,1,9,10) 54.9656 -DE/DX = 0.0 ! ! D10 D(2,1,9,11) 177.869 -DE/DX = 0.0 ! ! D11 D(3,1,9,10) 177.8643 -DE/DX = 0.0 ! ! D12 D(3,1,9,11) -59.2322 -DE/DX = 0.0 ! ! D13 D(1,2,6,7) 177.7765 -DE/DX = 0.0 ! ! D14 D(1,2,6,8) -35.7861 -DE/DX = 0.0 ! ! D15 D(1,2,6,16) 92.6019 -DE/DX = 0.0 ! ! D16 D(5,2,6,7) 18.0788 -DE/DX = 0.0 ! ! D17 D(5,2,6,8) 164.5162 -DE/DX = 0.0 ! ! D18 D(5,2,6,16) -67.0958 -DE/DX = 0.0 ! ! D19 D(2,6,8,14) 107.3347 -DE/DX = 0.0 ! ! D20 D(7,6,8,14) -104.5687 -DE/DX = 0.0 ! ! D21 D(16,6,8,14) -4.0678 -DE/DX = 0.0 ! ! D22 D(2,6,16,14) -116.2938 -DE/DX = 0.0 ! ! D23 D(7,6,16,14) 124.6386 -DE/DX = 0.0 ! ! D24 D(8,6,16,14) 9.0894 -DE/DX = 0.0 ! ! D25 D(6,8,14,10) -116.294 -DE/DX = 0.0 ! ! D26 D(6,8,14,15) 124.6413 -DE/DX = 0.0 ! ! D27 D(6,8,14,16) 9.0902 -DE/DX = 0.0 ! ! D28 D(1,9,10,13) 91.2367 -DE/DX = 0.0 ! ! D29 D(1,9,10,14) -68.4605 -DE/DX = 0.0 ! ! D30 D(4,9,10,13) 67.1018 -DE/DX = 0.0 ! ! D31 D(4,9,10,14) -92.5954 -DE/DX = 0.0 ! ! D32 D(11,9,10,13) -18.0851 -DE/DX = 0.0 ! ! D33 D(11,9,10,14) -177.7823 -DE/DX = 0.0 ! ! D34 D(12,9,10,13) -164.4796 -DE/DX = 0.0 ! ! D35 D(12,9,10,14) 35.8232 -DE/DX = 0.0 ! ! D36 D(9,10,14,8) 92.5998 -DE/DX = 0.0 ! ! D37 D(9,10,14,15) 177.7786 -DE/DX = 0.0 ! ! D38 D(9,10,14,16) -35.802 -DE/DX = 0.0 ! ! D39 D(13,10,14,8) -67.0967 -DE/DX = 0.0 ! ! D40 D(13,10,14,15) 18.0821 -DE/DX = 0.0 ! ! D41 D(13,10,14,16) 164.5015 -DE/DX = 0.0 ! ! D42 D(8,14,16,6) -4.0685 -DE/DX = 0.0 ! ! D43 D(10,14,16,6) 107.3473 -DE/DX = 0.0 ! ! D44 D(15,14,16,6) -104.5739 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535266 -0.400894 -0.202665 2 6 0 -0.582156 0.420602 -0.284908 3 1 0 1.513801 0.040196 -0.278088 4 1 0 0.476890 -1.397399 -0.599650 5 1 0 -0.449764 1.476235 -0.125005 6 6 0 -1.858741 -0.109385 -0.145435 7 1 0 -2.705461 0.553799 -0.177225 8 1 0 -2.059687 -1.088688 -0.538538 9 6 0 0.517327 -0.931754 1.746377 10 6 0 -0.759390 -1.461541 1.886123 11 1 0 1.363864 -1.595178 1.778231 12 1 0 0.718528 0.047356 2.139917 13 1 0 -0.891936 -2.517173 1.726356 14 6 0 -1.876552 -0.639854 1.803944 15 1 0 -2.855208 -1.080603 1.879610 16 1 0 -1.817701 0.356720 2.200590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389335 0.000000 3 H 1.076002 2.130209 0.000000 4 H 1.074257 2.127385 1.801463 0.000000 5 H 2.121303 1.075852 2.437464 3.056427 0.000000 6 C 2.412369 1.389247 3.378463 2.705636 2.121278 7 H 3.378521 2.130203 4.251604 3.756725 2.437578 8 H 2.705486 2.127295 3.756598 2.556024 3.056418 9 C 2.020123 2.676536 2.456849 2.392133 3.199335 10 C 2.676592 2.878758 3.479429 2.776971 3.573658 11 H 2.456997 3.479498 2.631611 2.545615 4.042911 12 H 2.392113 2.776845 2.545439 3.106595 2.921725 13 H 3.199479 3.573746 4.042957 2.921965 4.423840 14 C 3.146497 2.676439 4.036312 3.448163 3.199124 15 H 4.036482 3.479299 5.000009 4.165329 4.042532 16 H 3.447618 2.776392 4.164485 4.022863 2.921123 6 7 8 9 10 6 C 0.000000 7 H 1.075992 0.000000 8 H 1.074218 1.801482 0.000000 9 C 3.146576 4.036518 3.447675 0.000000 10 C 2.676589 3.479396 2.776467 1.389321 0.000000 11 H 4.036490 5.000132 4.164691 1.075998 2.130190 12 H 3.448147 4.165253 4.022834 1.074249 2.127305 13 H 3.199337 4.042693 2.921293 2.121315 1.075849 14 C 2.020344 2.457016 2.392114 2.412297 1.389235 15 H 2.457035 2.631400 2.545655 3.378446 2.130166 16 H 2.392232 2.545774 3.106539 2.705333 2.127201 11 12 13 14 15 11 H 0.000000 12 H 1.801443 0.000000 13 H 2.437499 3.056376 0.000000 14 C 3.378403 2.705471 2.121277 0.000000 15 H 4.251545 3.756546 2.437551 1.075990 0.000000 16 H 3.756414 2.555747 3.056337 1.074221 1.801485 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 -0.976476 -1.206552 0.256678 2 6 0 -1.412310 -0.000436 -0.277722 3 1 0 -1.299864 -2.126209 -0.198767 4 1 0 -0.822491 -1.278503 1.317404 5 1 0 -1.804083 -0.000518 -1.279706 6 6 0 -0.977436 1.205817 0.256925 7 1 0 -1.301476 2.125395 -0.198194 8 1 0 -0.823019 1.277522 1.317566 9 6 0 0.977340 -1.205830 -0.256644 10 6 0 1.412357 0.000585 0.277712 11 1 0 1.301563 -2.125253 0.198671 12 1 0 0.823389 -1.277800 -1.317366 13 1 0 1.804252 0.000823 1.279645 14 6 0 0.976472 1.206467 -0.256916 15 1 0 1.299906 2.126292 0.198130 16 1 0 0.822142 1.277946 -1.317587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906703 4.0344255 2.4719585 ********************************************************************** 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 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03223 -0.95524 -0.87201 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65471 -0.63081 -0.60684 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50793 -0.50755 -0.50296 Alpha occ. eigenvalues -- -0.47902 -0.33715 -0.28102 Alpha virt. eigenvalues -- 0.14412 0.20684 0.28002 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34111 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38824 0.41867 0.53029 0.53981 Alpha virt. eigenvalues -- 0.57311 0.57353 0.88002 0.88846 0.89369 Alpha virt. eigenvalues -- 0.93603 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09164 1.12132 1.14698 1.20027 Alpha virt. eigenvalues -- 1.26122 1.28948 1.29575 1.31546 1.33178 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40631 1.41956 1.43380 Alpha virt. eigenvalues -- 1.45978 1.48859 1.61264 1.62745 1.67685 Alpha virt. eigenvalues -- 1.77722 1.95853 2.00071 2.28236 2.30829 Alpha virt. eigenvalues -- 2.75430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373219 0.438385 0.387637 0.397080 -0.042371 -0.112855 2 C 0.438385 5.303841 -0.044477 -0.049716 0.407690 0.438531 3 H 0.387637 -0.044477 0.471766 -0.024078 -0.002378 0.003386 4 H 0.397080 -0.049716 -0.024078 0.474396 0.002273 0.000555 5 H -0.042371 0.407690 -0.002378 0.002273 0.468709 -0.042370 6 C -0.112855 0.438531 0.003386 0.000555 -0.042370 5.373238 7 H 0.003384 -0.044474 -0.000062 -0.000042 -0.002376 0.387642 8 H 0.000556 -0.049725 -0.000042 0.001854 0.002274 0.397095 9 C 0.093409 -0.055855 -0.010562 -0.021016 0.000218 -0.018443 10 C -0.055851 -0.052708 0.001085 -0.006387 0.000011 -0.055840 11 H -0.010557 0.001085 -0.000293 -0.000563 -0.000016 0.000187 12 H -0.021022 -0.006391 -0.000564 0.000959 0.000398 0.000460 13 H 0.000218 0.000010 -0.000016 0.000397 0.000004 0.000215 14 C -0.018449 -0.055861 0.000187 0.000460 0.000215 0.093178 15 H 0.000187 0.001084 0.000000 -0.000011 -0.000016 -0.010547 16 H 0.000461 -0.006399 -0.000011 -0.000005 0.000398 -0.021009 7 8 9 10 11 12 1 C 0.003384 0.000556 0.093409 -0.055851 -0.010557 -0.021022 2 C -0.044474 -0.049725 -0.055855 -0.052708 0.001085 -0.006391 3 H -0.000062 -0.000042 -0.010562 0.001085 -0.000293 -0.000564 4 H -0.000042 0.001854 -0.021016 -0.006387 -0.000563 0.000959 5 H -0.002376 0.002274 0.000218 0.000011 -0.000016 0.000398 6 C 0.387642 0.397095 -0.018443 -0.055840 0.000187 0.000460 7 H 0.471720 -0.024073 0.000187 0.001084 0.000000 -0.000011 8 H -0.024073 0.474362 0.000461 -0.006395 -0.000011 -0.000005 9 C 0.000187 0.000461 5.373235 0.438377 0.387640 0.397083 10 C 0.001084 -0.006395 0.438377 5.303856 -0.044475 -0.049729 11 H 0.000000 -0.000011 0.387640 -0.044475 0.471767 -0.024080 12 H -0.000011 -0.000005 0.397083 -0.049729 -0.024080 0.474423 13 H -0.000016 0.000398 -0.042370 0.407691 -0.002378 0.002274 14 C -0.010546 -0.021011 -0.112879 0.438529 0.003386 0.000555 15 H -0.000293 -0.000563 0.003386 -0.044476 -0.000062 -0.000042 16 H -0.000563 0.000960 0.000554 -0.049742 -0.000042 0.001856 13 14 15 16 1 C 0.000218 -0.018449 0.000187 0.000461 2 C 0.000010 -0.055861 0.001084 -0.006399 3 H -0.000016 0.000187 0.000000 -0.000011 4 H 0.000397 0.000460 -0.000011 -0.000005 5 H 0.000004 0.000215 -0.000016 0.000398 6 C 0.000215 0.093178 -0.010547 -0.021009 7 H -0.000016 -0.010546 -0.000293 -0.000563 8 H 0.000398 -0.021011 -0.000563 0.000960 9 C -0.042370 -0.112879 0.003386 0.000554 10 C 0.407691 0.438529 -0.044476 -0.049742 11 H -0.002378 0.003386 -0.000062 -0.000042 12 H 0.002274 0.000555 -0.000042 0.001856 13 H 0.468718 -0.042371 -0.002377 0.002274 14 C -0.042371 5.373289 0.387644 0.397100 15 H -0.002377 0.387644 0.471732 -0.024073 16 H 0.002274 0.397100 -0.024073 0.474391 Mulliken charges: 1 1 C -0.433431 2 C -0.225021 3 H 0.218422 4 H 0.223841 5 H 0.207337 6 C -0.433423 7 H 0.218438 8 H 0.223865 9 C -0.433425 10 C -0.225030 11 H 0.218412 12 H 0.223835 13 H 0.207328 14 C -0.433426 15 H 0.218428 16 H 0.223849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008832 2 C -0.017683 6 C 0.008880 9 C 0.008823 10 C -0.017702 14 C 0.008851 Electronic spatial extent (au): = 569.8411 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3758 YY= -35.6416 ZZ= -36.8764 XY= -0.0035 XZ= 2.0252 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4112 YY= 3.3230 ZZ= 2.0882 XY= -0.0035 XZ= 2.0252 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0017 YYY= 0.0045 ZZZ= -0.0001 XYY= 0.0000 XXY= -0.0006 XXZ= 0.0001 XZZ= -0.0001 YZZ= -0.0007 YYZ= 0.0003 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5738 YYYY= -308.2101 ZZZZ= -86.5014 XXXY= -0.0242 XXXZ= 13.2337 YYYX= -0.0087 YYYZ= 0.0054 ZZZX= 2.6546 ZZZY= 0.0012 XXYY= -111.4692 XXZZ= -73.4527 YYZZ= -68.8270 XXYZ= 0.0017 YYXZ= 4.0243 ZZXY= -0.0003 N-N= 2.317668304303D+02 E-N=-1.001874633121D+03 KE= 2.312269010242D+02 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RHF|3-21G|C6H10|JP1713|18-Jan-2016| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,0.5352663289,-0.4008937496, -0.202664684|C,-0.5821559447,0.4206016632,-0.2849076404|H,1.5138012408 ,0.0401963503,-0.2780876118|H,0.4768903036,-1.3973991999,-0.5996497371 |H,-0.4497640762,1.4762346556,-0.1250051947|C,-1.858740844,-0.10938489 31,-0.1454350295|H,-2.7054613902,0.5537990909,-0.1772248271|H,-2.05968 67797,-1.0886882754,-0.5385380997|C,0.5173270794,-0.9317537535,1.74637 70351|C,-0.7593904686,-1.4615414263,1.8861229636|H,1.3638642372,-1.595 1782208,1.7782307247|H,0.7185276855,0.0473560169,2.1399174874|H,-0.891 9358649,-2.5171729123,1.7263557267|C,-1.8765520638,-0.6398535623,1.803 9435701|H,-2.855208084,-1.0806033983,1.8796099026|H,-1.8177006994,0.35 67197547,2.2005903641||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193 225|RMSD=4.603e-009|RMSF=1.753e-005|Dipole=-0.000139,0.0000317,0.00001 05|Quadrupole=2.4618251,1.4731778,-3.9350029,-0.081725,0.0486941,1.658 3587|PG=C01 [X(C6H10)]||@ There was a great rattling of the words for the fewness of ideas. -- Charles Baxter in Gryphon Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 13:55:57 2016. 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=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair_ts_opt_hf_321g.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5352663289,-0.4008937496,-0.202664684 C,0,-0.5821559447,0.4206016632,-0.2849076404 H,0,1.5138012408,0.0401963503,-0.2780876118 H,0,0.4768903036,-1.3973991999,-0.5996497371 H,0,-0.4497640762,1.4762346556,-0.1250051947 C,0,-1.858740844,-0.1093848931,-0.1454350295 H,0,-2.7054613902,0.5537990909,-0.1772248271 H,0,-2.0596867797,-1.0886882754,-0.5385380997 C,0,0.5173270794,-0.9317537535,1.7463770351 C,0,-0.7593904686,-1.4615414263,1.8861229636 H,0,1.3638642372,-1.5951782208,1.7782307247 H,0,0.7185276855,0.0473560169,2.1399174874 H,0,-0.8919358649,-2.5171729123,1.7263557267 C,0,-1.8765520638,-0.6398535623,1.8039435701 H,0,-2.855208084,-1.0806033983,1.8796099026 H,0,-1.8177006994,0.3567197547,2.2005903641 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0201 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.3921 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.3892 calculate D2E/DX2 analytically ! ! R8 R(4,9) 2.3921 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(6,16) 2.3922 calculate D2E/DX2 analytically ! ! R12 R(8,14) 2.3921 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0758 calculate D2E/DX2 analytically ! ! R17 R(10,14) 1.3892 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.0055 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8756 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 101.8501 calculate D2E/DX2 analytically ! ! A4 A(2,1,12) 90.5035 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 113.8147 calculate D2E/DX2 analytically ! ! A6 A(3,1,9) 100.5696 calculate D2E/DX2 analytically ! ! A7 A(3,1,12) 85.5354 calculate D2E/DX2 analytically ! ! A8 A(4,1,12) 122.6754 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 118.1904 calculate D2E/DX2 analytically ! ! A10 A(1,2,6) 120.5006 calculate D2E/DX2 analytically ! ! A11 A(5,2,6) 118.1953 calculate D2E/DX2 analytically ! ! A12 A(2,6,7) 119.013 calculate D2E/DX2 analytically ! ! A13 A(2,6,8) 118.8775 calculate D2E/DX2 analytically ! ! A14 A(2,6,16) 90.479 calculate D2E/DX2 analytically ! ! A15 A(7,6,8) 113.8205 calculate D2E/DX2 analytically ! ! A16 A(7,6,16) 85.5485 calculate D2E/DX2 analytically ! ! A17 A(8,6,16) 122.6639 calculate D2E/DX2 analytically ! ! A18 A(6,8,14) 57.0625 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 101.8538 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 100.5796 calculate D2E/DX2 analytically ! ! A21 A(4,9,10) 90.5091 calculate D2E/DX2 analytically ! ! A22 A(4,9,11) 85.5444 calculate D2E/DX2 analytically ! ! A23 A(4,9,12) 122.6743 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 119.0052 calculate D2E/DX2 analytically ! ! A25 A(10,9,12) 118.8699 calculate D2E/DX2 analytically ! ! A26 A(11,9,12) 113.8136 calculate D2E/DX2 analytically ! ! A27 A(9,10,13) 118.1928 calculate D2E/DX2 analytically ! ! A28 A(9,10,14) 120.4965 calculate D2E/DX2 analytically ! ! A29 A(13,10,14) 118.1964 calculate D2E/DX2 analytically ! ! A30 A(8,14,10) 90.4878 calculate D2E/DX2 analytically ! ! A31 A(8,14,15) 85.5478 calculate D2E/DX2 analytically ! ! A32 A(8,14,16) 122.6729 calculate D2E/DX2 analytically ! ! A33 A(10,14,15) 119.0108 calculate D2E/DX2 analytically ! ! A34 A(10,14,16) 118.8695 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 113.8208 calculate D2E/DX2 analytically ! ! A36 A(6,16,14) 57.0569 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -18.0765 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -177.7751 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -164.4842 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 35.8171 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) 91.231 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) -68.4677 calculate D2E/DX2 analytically ! ! D7 D(12,1,2,5) 67.0971 calculate D2E/DX2 analytically ! ! D8 D(12,1,2,6) -92.6016 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,10) 54.9656 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,11) 177.869 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,10) 177.8643 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,11) -59.2322 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,7) 177.7765 calculate D2E/DX2 analytically ! ! D14 D(1,2,6,8) -35.7861 calculate D2E/DX2 analytically ! ! D15 D(1,2,6,16) 92.6019 calculate D2E/DX2 analytically ! ! D16 D(5,2,6,7) 18.0788 calculate D2E/DX2 analytically ! ! D17 D(5,2,6,8) 164.5162 calculate D2E/DX2 analytically ! ! D18 D(5,2,6,16) -67.0958 calculate D2E/DX2 analytically ! ! D19 D(2,6,8,14) 107.3347 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,14) -104.5687 calculate D2E/DX2 analytically ! ! D21 D(16,6,8,14) -4.0678 calculate D2E/DX2 analytically ! ! D22 D(2,6,16,14) -116.2938 calculate D2E/DX2 analytically ! ! D23 D(7,6,16,14) 124.6386 calculate D2E/DX2 analytically ! ! D24 D(8,6,16,14) 9.0894 calculate D2E/DX2 analytically ! ! D25 D(6,8,14,10) -116.294 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,15) 124.6413 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,16) 9.0902 calculate D2E/DX2 analytically ! ! D28 D(1,9,10,13) 91.2367 calculate D2E/DX2 analytically ! ! D29 D(1,9,10,14) -68.4605 calculate D2E/DX2 analytically ! ! D30 D(4,9,10,13) 67.1018 calculate D2E/DX2 analytically ! ! D31 D(4,9,10,14) -92.5954 calculate D2E/DX2 analytically ! ! D32 D(11,9,10,13) -18.0851 calculate D2E/DX2 analytically ! ! D33 D(11,9,10,14) -177.7823 calculate D2E/DX2 analytically ! ! D34 D(12,9,10,13) -164.4796 calculate D2E/DX2 analytically ! ! D35 D(12,9,10,14) 35.8232 calculate D2E/DX2 analytically ! ! D36 D(9,10,14,8) 92.5998 calculate D2E/DX2 analytically ! ! D37 D(9,10,14,15) 177.7786 calculate D2E/DX2 analytically ! ! D38 D(9,10,14,16) -35.802 calculate D2E/DX2 analytically ! ! D39 D(13,10,14,8) -67.0967 calculate D2E/DX2 analytically ! ! D40 D(13,10,14,15) 18.0821 calculate D2E/DX2 analytically ! ! D41 D(13,10,14,16) 164.5015 calculate D2E/DX2 analytically ! ! D42 D(8,14,16,6) -4.0685 calculate D2E/DX2 analytically ! ! D43 D(10,14,16,6) 107.3473 calculate D2E/DX2 analytically ! ! D44 D(15,14,16,6) -104.5739 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 0.535266 -0.400894 -0.202665 2 6 0 -0.582156 0.420602 -0.284908 3 1 0 1.513801 0.040196 -0.278088 4 1 0 0.476890 -1.397399 -0.599650 5 1 0 -0.449764 1.476235 -0.125005 6 6 0 -1.858741 -0.109385 -0.145435 7 1 0 -2.705461 0.553799 -0.177225 8 1 0 -2.059687 -1.088688 -0.538538 9 6 0 0.517327 -0.931754 1.746377 10 6 0 -0.759390 -1.461541 1.886123 11 1 0 1.363864 -1.595178 1.778231 12 1 0 0.718528 0.047356 2.139917 13 1 0 -0.891936 -2.517173 1.726356 14 6 0 -1.876552 -0.639854 1.803944 15 1 0 -2.855208 -1.080603 1.879610 16 1 0 -1.817701 0.356720 2.200590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389335 0.000000 3 H 1.076002 2.130209 0.000000 4 H 1.074257 2.127385 1.801463 0.000000 5 H 2.121303 1.075852 2.437464 3.056427 0.000000 6 C 2.412369 1.389247 3.378463 2.705636 2.121278 7 H 3.378521 2.130203 4.251604 3.756725 2.437578 8 H 2.705486 2.127295 3.756598 2.556024 3.056418 9 C 2.020123 2.676536 2.456849 2.392133 3.199335 10 C 2.676592 2.878758 3.479429 2.776971 3.573658 11 H 2.456997 3.479498 2.631611 2.545615 4.042911 12 H 2.392113 2.776845 2.545439 3.106595 2.921725 13 H 3.199479 3.573746 4.042957 2.921965 4.423840 14 C 3.146497 2.676439 4.036312 3.448163 3.199124 15 H 4.036482 3.479299 5.000009 4.165329 4.042532 16 H 3.447618 2.776392 4.164485 4.022863 2.921123 6 7 8 9 10 6 C 0.000000 7 H 1.075992 0.000000 8 H 1.074218 1.801482 0.000000 9 C 3.146576 4.036518 3.447675 0.000000 10 C 2.676589 3.479396 2.776467 1.389321 0.000000 11 H 4.036490 5.000132 4.164691 1.075998 2.130190 12 H 3.448147 4.165253 4.022834 1.074249 2.127305 13 H 3.199337 4.042693 2.921293 2.121315 1.075849 14 C 2.020344 2.457016 2.392114 2.412297 1.389235 15 H 2.457035 2.631400 2.545655 3.378446 2.130166 16 H 2.392232 2.545774 3.106539 2.705333 2.127201 11 12 13 14 15 11 H 0.000000 12 H 1.801443 0.000000 13 H 2.437499 3.056376 0.000000 14 C 3.378403 2.705471 2.121277 0.000000 15 H 4.251545 3.756546 2.437551 1.075990 0.000000 16 H 3.756414 2.555747 3.056337 1.074221 1.801485 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 -0.976476 -1.206552 0.256678 2 6 0 -1.412310 -0.000436 -0.277722 3 1 0 -1.299864 -2.126209 -0.198767 4 1 0 -0.822491 -1.278503 1.317404 5 1 0 -1.804083 -0.000518 -1.279706 6 6 0 -0.977436 1.205817 0.256925 7 1 0 -1.301476 2.125395 -0.198194 8 1 0 -0.823019 1.277522 1.317566 9 6 0 0.977340 -1.205830 -0.256644 10 6 0 1.412357 0.000585 0.277712 11 1 0 1.301563 -2.125253 0.198671 12 1 0 0.823389 -1.277800 -1.317366 13 1 0 1.804252 0.000823 1.279645 14 6 0 0.976472 1.206467 -0.256916 15 1 0 1.299906 2.126292 0.198130 16 1 0 0.822142 1.277946 -1.317587 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906703 4.0344255 2.4719585 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 231.7668304303 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jp1713\Imperial\3rd Year\Computational Lab\Chair and Boat\chair_ts_opt_hf_321g.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) = -231.619322454 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= 5.12D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.71D-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= 6.70D-10 6.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 9.78D-11 2.96D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.57D-12 5.33D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.57D-14 8.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 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= 4.85D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.51D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-12 5.58D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 298 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 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03223 -0.95524 -0.87201 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65471 -0.63081 -0.60684 Alpha occ. eigenvalues -- -0.57221 -0.52887 -0.50793 -0.50755 -0.50296 Alpha occ. eigenvalues -- -0.47902 -0.33715 -0.28102 Alpha virt. eigenvalues -- 0.14412 0.20684 0.28002 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34111 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38455 0.38824 0.41867 0.53029 0.53981 Alpha virt. eigenvalues -- 0.57311 0.57353 0.88002 0.88846 0.89369 Alpha virt. eigenvalues -- 0.93603 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09164 1.12132 1.14698 1.20027 Alpha virt. eigenvalues -- 1.26122 1.28948 1.29575 1.31546 1.33178 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40631 1.41956 1.43380 Alpha virt. eigenvalues -- 1.45978 1.48859 1.61264 1.62745 1.67685 Alpha virt. eigenvalues -- 1.77722 1.95853 2.00071 2.28236 2.30829 Alpha virt. eigenvalues -- 2.75430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373219 0.438385 0.387637 0.397080 -0.042371 -0.112855 2 C 0.438385 5.303841 -0.044477 -0.049716 0.407690 0.438531 3 H 0.387637 -0.044477 0.471766 -0.024078 -0.002378 0.003386 4 H 0.397080 -0.049716 -0.024078 0.474396 0.002273 0.000555 5 H -0.042371 0.407690 -0.002378 0.002273 0.468709 -0.042370 6 C -0.112855 0.438531 0.003386 0.000555 -0.042370 5.373238 7 H 0.003384 -0.044474 -0.000062 -0.000042 -0.002376 0.387642 8 H 0.000556 -0.049725 -0.000042 0.001854 0.002274 0.397095 9 C 0.093409 -0.055855 -0.010562 -0.021016 0.000218 -0.018443 10 C -0.055851 -0.052708 0.001085 -0.006387 0.000011 -0.055840 11 H -0.010557 0.001085 -0.000293 -0.000563 -0.000016 0.000187 12 H -0.021022 -0.006391 -0.000564 0.000959 0.000398 0.000460 13 H 0.000218 0.000010 -0.000016 0.000397 0.000004 0.000215 14 C -0.018449 -0.055861 0.000187 0.000460 0.000215 0.093178 15 H 0.000187 0.001084 0.000000 -0.000011 -0.000016 -0.010547 16 H 0.000461 -0.006399 -0.000011 -0.000005 0.000398 -0.021009 7 8 9 10 11 12 1 C 0.003384 0.000556 0.093409 -0.055851 -0.010557 -0.021022 2 C -0.044474 -0.049725 -0.055855 -0.052708 0.001085 -0.006391 3 H -0.000062 -0.000042 -0.010562 0.001085 -0.000293 -0.000564 4 H -0.000042 0.001854 -0.021016 -0.006387 -0.000563 0.000959 5 H -0.002376 0.002274 0.000218 0.000011 -0.000016 0.000398 6 C 0.387642 0.397095 -0.018443 -0.055840 0.000187 0.000460 7 H 0.471720 -0.024073 0.000187 0.001084 0.000000 -0.000011 8 H -0.024073 0.474362 0.000461 -0.006395 -0.000011 -0.000005 9 C 0.000187 0.000461 5.373235 0.438377 0.387640 0.397083 10 C 0.001084 -0.006395 0.438377 5.303856 -0.044475 -0.049729 11 H 0.000000 -0.000011 0.387640 -0.044475 0.471767 -0.024080 12 H -0.000011 -0.000005 0.397083 -0.049729 -0.024080 0.474423 13 H -0.000016 0.000398 -0.042370 0.407691 -0.002378 0.002274 14 C -0.010546 -0.021011 -0.112879 0.438529 0.003386 0.000555 15 H -0.000293 -0.000563 0.003386 -0.044476 -0.000062 -0.000042 16 H -0.000563 0.000960 0.000554 -0.049742 -0.000042 0.001856 13 14 15 16 1 C 0.000218 -0.018449 0.000187 0.000461 2 C 0.000010 -0.055861 0.001084 -0.006399 3 H -0.000016 0.000187 0.000000 -0.000011 4 H 0.000397 0.000460 -0.000011 -0.000005 5 H 0.000004 0.000215 -0.000016 0.000398 6 C 0.000215 0.093178 -0.010547 -0.021009 7 H -0.000016 -0.010546 -0.000293 -0.000563 8 H 0.000398 -0.021011 -0.000563 0.000960 9 C -0.042370 -0.112879 0.003386 0.000554 10 C 0.407691 0.438529 -0.044476 -0.049742 11 H -0.002378 0.003386 -0.000062 -0.000042 12 H 0.002274 0.000555 -0.000042 0.001856 13 H 0.468718 -0.042371 -0.002377 0.002274 14 C -0.042371 5.373289 0.387644 0.397100 15 H -0.002377 0.387644 0.471732 -0.024073 16 H 0.002274 0.397100 -0.024073 0.474391 Mulliken charges: 1 1 C -0.433431 2 C -0.225021 3 H 0.218422 4 H 0.223841 5 H 0.207337 6 C -0.433423 7 H 0.218438 8 H 0.223865 9 C -0.433425 10 C -0.225030 11 H 0.218412 12 H 0.223835 13 H 0.207328 14 C -0.433427 15 H 0.218428 16 H 0.223849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008832 2 C -0.017683 6 C 0.008880 9 C 0.008823 10 C -0.017702 14 C 0.008851 APT charges: 1 1 C 0.084207 2 C -0.212533 3 H 0.018023 4 H -0.009732 5 H 0.027460 6 C 0.084190 7 H 0.018094 8 H -0.009699 9 C 0.084291 10 C -0.212569 11 H 0.018008 12 H -0.009755 13 H 0.027456 14 C 0.084204 15 H 0.018081 16 H -0.009726 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092498 2 C -0.185073 6 C 0.092585 9 C 0.092544 10 C -0.185113 14 C 0.092559 Electronic spatial extent (au): = 569.8411 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3758 YY= -35.6416 ZZ= -36.8764 XY= -0.0035 XZ= 2.0252 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4112 YY= 3.3230 ZZ= 2.0882 XY= -0.0035 XZ= 2.0252 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0017 YYY= 0.0045 ZZZ= -0.0001 XYY= 0.0000 XXY= -0.0006 XXZ= 0.0001 XZZ= -0.0001 YZZ= -0.0007 YYZ= 0.0003 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5738 YYYY= -308.2101 ZZZZ= -86.5014 XXXY= -0.0242 XXXZ= 13.2337 YYYX= -0.0087 YYYZ= 0.0054 ZZZX= 2.6546 ZZZY= 0.0012 XXYY= -111.4692 XXZZ= -73.4527 YYZZ= -68.8270 XXYZ= 0.0017 YYXZ= 4.0243 ZZXY= -0.0003 N-N= 2.317668304303D+02 E-N=-1.001874633411D+03 KE= 2.312269011167D+02 Exact polarizability: 64.156 -0.003 70.936 5.805 0.002 49.764 Approx polarizability: 63.864 -0.003 69.185 7.401 0.003 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 --- -817.9624 -3.8802 -2.2974 -0.0007 0.0006 0.0006 Low frequencies --- 3.3301 209.5933 396.1585 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0509752 2.5583003 0.4528513 Diagonal vibrational hyperpolarizability: -0.0102118 -0.0430801 0.0025339 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 -- -817.9624 209.5933 396.1585 Red. masses -- 9.8869 2.2189 6.7669 Frc consts -- 3.8974 0.0574 0.6257 IR Inten -- 5.8658 1.5775 0.0000 Raman Activ -- 0.0001 0.0000 16.9060 Depolar (P) -- 0.2461 0.5501 0.3848 Depolar (U) -- 0.3950 0.7097 0.5557 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 3 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 4 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 5 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 10 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 11 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 12 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 13 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 14 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 15 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 16 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.2534 422.0505 497.1113 Red. masses -- 4.3764 1.9979 1.8038 Frc consts -- 0.4532 0.2097 0.2626 IR Inten -- 0.0000 6.3553 0.0000 Raman Activ -- 17.2117 0.0001 3.8800 Depolar (P) -- 0.7500 0.7459 0.5421 Depolar (U) -- 0.8571 0.8544 0.7031 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 3 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 4 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 5 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 8 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 9 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 10 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 11 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 12 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 13 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.1410 574.9040 876.2277 Red. masses -- 1.5774 2.6370 1.6027 Frc consts -- 0.2592 0.5135 0.7250 IR Inten -- 1.2943 0.0000 171.6433 Raman Activ -- 0.0000 36.2263 0.0196 Depolar (P) -- 0.7456 0.7495 0.7215 Depolar (U) -- 0.8542 0.8568 0.8382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 2 6 0.10 0.00 0.05 0.22 0.00 0.02 0.14 0.00 -0.01 3 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.35 0.03 0.11 4 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.13 0.03 -0.03 5 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.31 0.00 0.17 6 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.35 -0.03 0.11 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.03 -0.01 10 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 11 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.38 -0.03 0.12 12 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.15 -0.03 -0.03 13 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.35 0.00 0.18 14 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.03 -0.01 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.38 0.03 0.12 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.15 0.03 -0.03 10 11 12 A A A Frequencies -- 876.6842 905.3140 909.6917 Red. masses -- 1.3917 1.1816 1.1448 Frc consts -- 0.6302 0.5706 0.5582 IR Inten -- 0.3474 30.2229 0.0001 Raman Activ -- 9.7246 0.0000 0.7407 Depolar (P) -- 0.7222 0.3554 0.7500 Depolar (U) -- 0.8387 0.5244 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 2 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 3 1 0.32 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.26 4 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 5 1 0.43 0.00 -0.17 0.00 0.11 0.00 0.00 0.06 0.00 6 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 7 1 0.32 -0.02 -0.16 0.42 0.02 -0.17 0.21 -0.11 -0.26 8 1 -0.14 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 9 6 0.00 0.03 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 10 6 0.10 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 11 1 -0.29 0.02 0.15 0.42 0.02 -0.17 -0.21 0.11 0.26 12 1 0.13 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 13 1 -0.40 0.00 0.15 0.00 0.11 0.00 0.00 -0.06 0.00 14 6 0.00 -0.03 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 15 1 -0.29 -0.02 0.15 -0.42 0.02 0.17 0.21 0.11 -0.25 16 1 0.13 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.2082 1087.1205 1097.0946 Red. masses -- 1.2973 1.9470 1.2732 Frc consts -- 0.7940 1.3557 0.9029 IR Inten -- 3.4690 0.0000 38.3347 Raman Activ -- 0.0000 36.4598 0.0000 Depolar (P) -- 0.7230 0.1282 0.4364 Depolar (U) -- 0.8392 0.2273 0.6076 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 3 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 4 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 5 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 6 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 7 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 8 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.24 -0.08 -0.05 9 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 10 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 11 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 12 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 13 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 14 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 15 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.24 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4278 1135.3169 1137.3784 Red. masses -- 1.0524 1.7030 1.0261 Frc consts -- 0.7604 1.2933 0.7821 IR Inten -- 0.0002 4.2957 2.7806 Raman Activ -- 3.5615 0.0000 0.0000 Depolar (P) -- 0.7500 0.6724 0.3169 Depolar (U) -- 0.8571 0.8041 0.4812 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 2 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 3 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 4 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 5 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 6 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 7 1 0.26 0.16 0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 8 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 9 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 10 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 11 1 -0.26 -0.16 -0.10 0.31 0.27 0.10 -0.24 -0.12 -0.06 12 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 13 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 15 1 0.26 -0.16 0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1164.9476 1222.0388 1247.4271 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0303 1.1305 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9982 12.6355 7.7082 Depolar (P) -- 0.6649 0.0865 0.7500 Depolar (U) -- 0.7987 0.1593 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 2 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 3 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 4 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 5 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 6 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 7 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 8 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 9 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 10 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 11 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.07 0.09 12 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 13 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 14 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 15 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 16 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.2222 1367.7951 1391.5276 Red. masses -- 1.3422 1.4595 1.8718 Frc consts -- 1.2699 1.6088 2.1355 IR Inten -- 6.2080 2.9390 0.0000 Raman Activ -- 0.0002 0.0000 23.8963 Depolar (P) -- 0.7135 0.5947 0.2108 Depolar (U) -- 0.8328 0.7458 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 3 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 4 1 -0.40 0.08 0.06 0.20 -0.19 0.02 -0.19 0.39 -0.03 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 11 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 12 1 -0.40 -0.08 0.07 -0.20 -0.19 -0.02 0.19 0.39 0.03 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.8256 1414.4016 1575.1878 Red. masses -- 1.3656 1.9618 1.4008 Frc consts -- 1.6038 2.3124 2.0478 IR Inten -- 0.0002 1.1714 4.9045 Raman Activ -- 26.1069 0.0053 0.0000 Depolar (P) -- 0.7500 0.7440 0.0621 Depolar (U) -- 0.8571 0.8532 0.1170 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 2 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 4 1 0.08 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 5 1 0.00 0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 7 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.03 0.05 0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 10 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 11 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 12 1 0.08 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 13 1 0.00 -0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9444 1677.6972 1679.4445 Red. masses -- 1.2442 1.4320 1.2231 Frc consts -- 1.8906 2.3748 2.0325 IR Inten -- 0.0000 0.1987 11.5357 Raman Activ -- 18.3104 0.0001 0.0001 Depolar (P) -- 0.7500 0.6149 0.7467 Depolar (U) -- 0.8571 0.7615 0.8550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 3 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 4 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 5 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 6 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 7 1 0.07 0.19 0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 8 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 -0.07 0.33 -0.05 9 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 10 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 11 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 12 1 0.08 -0.26 0.02 0.11 -0.34 0.03 -0.07 0.33 -0.05 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 14 6 0.00 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 15 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.6924 1731.9390 3299.1802 Red. masses -- 1.2185 2.5159 1.0604 Frc consts -- 2.0279 4.4463 6.8003 IR Inten -- 0.0001 0.0000 18.5552 Raman Activ -- 18.7536 3.3179 1.1514 Depolar (P) -- 0.7470 0.7500 0.7493 Depolar (U) -- 0.8552 0.8571 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 -0.01 -0.03 0.01 2 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 3 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.12 0.37 0.19 4 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.30 5 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 6 6 0.01 0.06 0.03 0.02 0.12 0.03 0.00 0.02 0.01 7 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.09 -0.27 0.14 8 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.20 9 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 -0.01 0.03 0.01 10 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 11 1 0.06 0.15 0.33 0.03 0.02 0.22 0.12 -0.36 0.19 12 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.30 13 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 14 6 -0.01 0.06 -0.03 0.02 -0.12 0.03 0.00 -0.02 0.01 15 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.09 0.27 0.14 16 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.04 0.01 -0.20 34 35 36 A A A Frequencies -- 3299.6975 3303.9907 3306.0560 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7929 6.8394 6.8075 IR Inten -- 0.4405 0.0507 42.1166 Raman Activ -- 47.5914 148.8844 0.1533 Depolar (P) -- 0.7500 0.2689 0.4053 Depolar (U) -- 0.8571 0.4239 0.5768 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 3 1 -0.09 -0.27 -0.14 -0.11 -0.30 -0.16 0.10 0.30 0.16 4 1 0.05 -0.01 0.28 0.04 -0.01 0.24 -0.05 0.01 -0.33 5 1 -0.02 0.00 -0.04 0.14 0.00 0.36 0.01 0.00 0.02 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 0.12 -0.37 0.19 -0.10 0.28 -0.15 -0.11 0.32 -0.17 8 1 -0.06 -0.02 -0.35 0.04 0.01 0.22 0.06 0.02 0.34 9 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 11 1 -0.09 0.27 -0.14 0.11 -0.31 0.16 -0.11 0.30 -0.16 12 1 0.05 0.01 0.28 -0.04 -0.01 -0.24 0.05 0.01 0.33 13 1 -0.02 0.00 -0.04 -0.14 0.00 -0.36 -0.01 0.00 -0.01 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.12 0.37 0.19 0.10 0.28 0.15 0.11 0.32 0.17 16 1 -0.06 0.02 -0.36 -0.04 0.01 -0.22 -0.06 0.02 -0.34 37 38 39 A A A Frequencies -- 3316.8958 3319.4796 3372.4965 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0350 7.4693 IR Inten -- 26.5587 0.0016 6.2208 Raman Activ -- 0.0057 320.1326 0.0648 Depolar (P) -- 0.1916 0.1413 0.5924 Depolar (U) -- 0.3216 0.2476 0.7441 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 2 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 3 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.30 -0.14 4 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 -0.06 0.03 -0.37 5 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 0.02 -0.08 0.04 0.04 -0.12 0.06 0.10 -0.28 0.14 8 1 -0.04 -0.01 -0.22 -0.04 -0.01 -0.26 0.06 0.03 0.35 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 11 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.30 0.14 12 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 0.06 0.03 0.37 13 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.28 -0.14 16 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 -0.06 0.03 -0.35 40 41 42 A A A Frequencies -- 3378.1312 3378.4880 3383.0112 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4888 7.4995 IR Inten -- 0.0030 0.0326 43.2584 Raman Activ -- 124.6617 93.1335 0.0664 Depolar (P) -- 0.6441 0.7498 0.7489 Depolar (U) -- 0.7835 0.8570 0.8564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 1 0.10 0.29 0.14 0.09 0.27 0.13 -0.09 -0.26 -0.13 4 1 0.06 -0.03 0.36 0.05 -0.03 0.37 -0.05 0.03 -0.35 5 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 6 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 7 1 0.09 -0.28 0.13 -0.10 0.28 -0.13 -0.09 0.28 -0.13 8 1 0.06 0.03 0.34 -0.06 -0.03 -0.38 -0.06 -0.03 -0.37 9 6 0.01 -0.02 0.04 -0.01 0.02 -0.05 0.01 -0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 1 -0.09 0.26 -0.13 0.10 -0.30 0.14 -0.09 0.26 -0.13 12 1 -0.05 -0.03 -0.32 0.06 0.03 0.40 -0.05 -0.03 -0.35 13 1 -0.06 0.00 -0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.10 -0.30 -0.14 -0.09 -0.26 -0.12 -0.09 -0.28 -0.13 16 1 -0.06 0.03 -0.37 -0.05 0.02 -0.35 -0.06 0.03 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 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 -- 393.13239 447.33536 730.08555 X 0.99990 -0.00023 0.01382 Y 0.00023 1.00000 0.00001 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19362 0.11864 Rotational constants (GHZ): 4.59067 4.03443 2.47196 1 imaginary frequencies ignored. Zero-point vibrational energy 400714.3 (Joules/Mol) 95.77301 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.56 569.98 603.21 607.24 715.23 (Kelvin) 759.88 827.16 1260.69 1261.35 1302.54 1308.84 1466.41 1564.12 1578.47 1593.34 1633.47 1636.43 1676.10 1758.24 1794.77 1823.25 1967.95 2002.10 2031.30 2035.01 2266.34 2310.59 2413.83 2416.34 2418.14 2491.87 4746.78 4747.52 4753.70 4756.67 4772.27 4775.98 4852.26 4860.37 4860.88 4867.39 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124119 Sum of electronic and zero-point Energies= -231.466698 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.847 73.261 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.886 7.777 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 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 0.811920D-57 -57.090487 -131.455704 Total V=0 0.129280D+14 13.111531 30.190416 Vib (Bot) 0.216569D-69 -69.664404 -160.408217 Vib (Bot) 1 0.947782D+00 -0.023292 -0.053631 Vib (Bot) 2 0.451173D+00 -0.345657 -0.795904 Vib (Bot) 3 0.419053D+00 -0.377731 -0.869757 Vib (Bot) 4 0.415386D+00 -0.381548 -0.878547 Vib (Bot) 5 0.331463D+00 -0.479565 -1.104239 Vib (Bot) 6 0.303339D+00 -0.518072 -1.192905 Vib (Bot) 7 0.266408D+00 -0.574452 -1.322726 Vib (V=0) 0.344838D+01 0.537615 1.237903 Vib (V=0) 1 0.157158D+01 0.196337 0.452083 Vib (V=0) 2 0.117347D+01 0.069471 0.159962 Vib (V=0) 3 0.115238D+01 0.061597 0.141833 Vib (V=0) 4 0.115004D+01 0.060711 0.139792 Vib (V=0) 5 0.109989D+01 0.041349 0.095210 Vib (V=0) 6 0.108482D+01 0.035358 0.081414 Vib (V=0) 7 0.106655D+01 0.027979 0.064425 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128268D+06 5.108119 11.761879 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001814 -0.000001289 0.000038651 2 6 -0.000002780 -0.000010937 -0.000057734 3 1 -0.000007026 0.000002398 -0.000006783 4 1 -0.000007519 0.000011536 0.000000377 5 1 -0.000005738 -0.000003644 0.000001719 6 6 0.000033129 0.000041185 -0.000012133 7 1 0.000005211 0.000003629 -0.000000950 8 1 -0.000001386 -0.000007999 -0.000014582 9 6 0.000003840 0.000001714 -0.000014433 10 6 -0.000004077 -0.000004507 0.000031885 11 1 -0.000002224 -0.000001287 -0.000005033 12 1 -0.000001988 -0.000001311 -0.000002519 13 1 -0.000002408 0.000002641 -0.000004986 14 6 0.000005386 -0.000045371 0.000049142 15 1 -0.000001444 -0.000001878 -0.000001542 16 1 -0.000009163 0.000015122 -0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057734 RMS 0.000017527 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026818 RMS 0.000009113 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 --- -0.06891 0.00669 0.01150 0.01226 0.01448 Eigenvalues --- 0.01917 0.01993 0.02199 0.02588 0.02736 Eigenvalues --- 0.03223 0.03429 0.03874 0.03963 0.04362 Eigenvalues --- 0.06004 0.06913 0.07468 0.08510 0.08677 Eigenvalues --- 0.09221 0.10438 0.11485 0.12117 0.13782 Eigenvalues --- 0.14649 0.15337 0.19510 0.29762 0.30180 Eigenvalues --- 0.32562 0.37650 0.38605 0.38997 0.39268 Eigenvalues --- 0.39345 0.39403 0.39475 0.40475 0.44383 Eigenvalues --- 0.51488 0.54507 Eigenvectors required to have negative eigenvalues: R4 R11 R12 A32 A17 1 0.42411 -0.23771 -0.23770 0.18228 0.18226 A18 A36 D19 D43 A23 1 -0.18129 -0.18129 0.16032 0.16028 -0.15591 Angle between quadratic step and forces= 73.16 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019583 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62546 -0.00001 0.00000 -0.00013 -0.00013 2.62534 R2 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R3 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R4 3.81748 0.00001 0.00000 0.00058 0.00058 3.81806 R5 4.52044 0.00000 0.00000 0.00026 0.00026 4.52070 R6 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R7 2.62530 -0.00003 0.00000 0.00004 0.00004 2.62534 R8 4.52048 0.00000 0.00000 0.00022 0.00022 4.52070 R9 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R10 2.02998 0.00001 0.00000 0.00004 0.00004 2.03002 R11 4.52066 0.00002 0.00000 0.00004 0.00004 4.52070 R12 4.52044 0.00002 0.00000 0.00026 0.00026 4.52070 R13 2.62544 0.00001 0.00000 -0.00010 -0.00010 2.62534 R14 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R15 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R16 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R17 2.62527 -0.00001 0.00000 0.00006 0.00006 2.62534 R18 2.03333 0.00000 0.00000 0.00001 0.00001 2.03333 R19 2.02998 0.00002 0.00000 0.00004 0.00004 2.03002 A1 2.07704 -0.00001 0.00000 0.00004 0.00004 2.07707 A2 2.07477 -0.00001 0.00000 -0.00003 -0.00003 2.07474 A3 1.77762 0.00001 0.00000 0.00000 0.00000 1.77762 A4 1.57958 0.00001 0.00000 -0.00005 -0.00005 1.57954 A5 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 A6 1.75527 0.00000 0.00000 0.00001 0.00001 1.75528 A7 1.49287 0.00000 0.00000 0.00010 0.00010 1.49297 A8 2.14109 0.00000 0.00000 -0.00017 -0.00017 2.14092 A9 2.06281 0.00001 0.00000 0.00002 0.00002 2.06283 A10 2.10313 -0.00001 0.00000 0.00001 0.00001 2.10314 A11 2.06290 0.00000 0.00000 -0.00007 -0.00007 2.06283 A12 2.07717 0.00000 0.00000 -0.00009 -0.00009 2.07707 A13 2.07480 0.00000 0.00000 -0.00006 -0.00006 2.07474 A14 1.57916 0.00002 0.00000 0.00038 0.00038 1.57954 A15 1.98654 0.00001 0.00000 -0.00003 -0.00003 1.98651 A16 1.49310 0.00000 0.00000 -0.00013 -0.00013 1.49297 A17 2.14089 -0.00002 0.00000 0.00003 0.00003 2.14092 A18 0.99593 0.00002 0.00000 -0.00003 -0.00003 0.99590 A19 1.77768 0.00001 0.00000 -0.00006 -0.00006 1.77762 A20 1.75544 0.00000 0.00000 -0.00016 -0.00016 1.75528 A21 1.57968 0.00000 0.00000 -0.00015 -0.00015 1.57954 A22 1.49303 0.00000 0.00000 -0.00006 -0.00006 1.49297 A23 2.14107 0.00000 0.00000 -0.00015 -0.00015 2.14092 A24 2.07703 -0.00001 0.00000 0.00004 0.00004 2.07707 A25 2.07467 0.00000 0.00000 0.00007 0.00007 2.07474 A26 1.98642 0.00001 0.00000 0.00009 0.00009 1.98651 A27 2.06285 0.00000 0.00000 -0.00003 -0.00003 2.06283 A28 2.10306 0.00000 0.00000 0.00008 0.00008 2.10314 A29 2.06292 0.00000 0.00000 -0.00009 -0.00009 2.06283 A30 1.57931 0.00000 0.00000 0.00023 0.00023 1.57954 A31 1.49309 0.00001 0.00000 -0.00012 -0.00012 1.49297 A32 2.14105 -0.00002 0.00000 -0.00013 -0.00013 2.14092 A33 2.07713 0.00000 0.00000 -0.00005 -0.00005 2.07708 A34 2.07466 0.00001 0.00000 0.00008 0.00008 2.07474 A35 1.98655 0.00000 0.00000 -0.00004 -0.00004 1.98651 A36 0.99583 0.00002 0.00000 0.00007 0.00007 0.99590 D1 -0.31549 -0.00001 0.00000 -0.00007 -0.00007 -0.31556 D2 -3.10276 0.00000 0.00000 0.00008 0.00008 -3.10268 D3 -2.87079 0.00000 0.00000 -0.00024 -0.00024 -2.87103 D4 0.62513 0.00001 0.00000 -0.00009 -0.00009 0.62503 D5 1.59228 0.00000 0.00000 -0.00004 -0.00004 1.59224 D6 -1.19499 0.00001 0.00000 0.00011 0.00011 -1.19487 D7 1.17107 0.00000 0.00000 0.00002 0.00002 1.17108 D8 -1.61620 0.00001 0.00000 0.00016 0.00016 -1.61604 D9 0.95933 0.00001 0.00000 0.00017 0.00017 0.95950 D10 3.10440 0.00000 0.00000 0.00013 0.00013 3.10453 D11 3.10432 0.00001 0.00000 0.00022 0.00022 3.10453 D12 -1.03380 0.00000 0.00000 0.00018 0.00018 -1.03362 D13 3.10279 0.00000 0.00000 -0.00010 -0.00010 3.10268 D14 -0.62458 0.00000 0.00000 -0.00045 -0.00045 -0.62503 D15 1.61621 -0.00002 0.00000 -0.00017 -0.00017 1.61604 D16 0.31553 0.00000 0.00000 0.00003 0.00003 0.31556 D17 2.87135 0.00000 0.00000 -0.00031 -0.00031 2.87103 D18 -1.17104 -0.00001 0.00000 -0.00004 -0.00004 -1.17108 D19 1.87334 0.00000 0.00000 0.00028 0.00028 1.87362 D20 -1.82507 0.00000 0.00000 -0.00007 -0.00007 -1.82514 D21 -0.07100 0.00000 0.00000 -0.00024 -0.00024 -0.07124 D22 -2.02971 0.00000 0.00000 0.00030 0.00030 -2.02941 D23 2.17535 0.00001 0.00000 0.00042 0.00042 2.17578 D24 0.15864 0.00000 0.00000 0.00054 0.00054 0.15918 D25 -2.02971 0.00000 0.00000 0.00031 0.00031 -2.02941 D26 2.17540 0.00000 0.00000 0.00038 0.00038 2.17578 D27 0.15865 0.00000 0.00000 0.00053 0.00053 0.15918 D28 1.59238 0.00000 0.00000 -0.00014 -0.00014 1.59224 D29 -1.19486 0.00001 0.00000 -0.00001 -0.00001 -1.19487 D30 1.17115 0.00000 0.00000 -0.00007 -0.00007 1.17108 D31 -1.61609 0.00001 0.00000 0.00006 0.00006 -1.61604 D32 -0.31565 0.00000 0.00000 0.00008 0.00008 -0.31556 D33 -3.10289 0.00001 0.00000 0.00020 0.00020 -3.10268 D34 -2.87071 0.00000 0.00000 -0.00032 -0.00032 -2.87103 D35 0.62523 0.00001 0.00000 -0.00020 -0.00020 0.62503 D36 1.61617 -0.00002 0.00000 -0.00013 -0.00013 1.61604 D37 3.10282 -0.00001 0.00000 -0.00014 -0.00014 3.10268 D38 -0.62486 0.00000 0.00000 -0.00017 -0.00017 -0.62503 D39 -1.17106 -0.00001 0.00000 -0.00002 -0.00002 -1.17108 D40 0.31559 0.00000 0.00000 -0.00003 -0.00003 0.31556 D41 2.87109 0.00001 0.00000 -0.00006 -0.00006 2.87103 D42 -0.07101 0.00000 0.00000 -0.00023 -0.00023 -0.07124 D43 1.87356 -0.00001 0.00000 0.00006 0.00006 1.87362 D44 -1.82516 0.00000 0.00000 0.00002 0.00002 -1.82514 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000714 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-2.332795D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0201 -DE/DX = 0.0 ! ! R5 R(1,12) 2.3921 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0759 -DE/DX = 0.0 ! ! R7 R(2,6) 1.3892 -DE/DX = 0.0 ! ! R8 R(4,9) 2.3921 -DE/DX = 0.0 ! ! R9 R(6,7) 1.076 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R11 R(6,16) 2.3922 -DE/DX = 0.0 ! ! R12 R(8,14) 2.3921 -DE/DX = 0.0 ! ! R13 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R14 R(9,11) 1.076 -DE/DX = 0.0 ! ! R15 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0758 -DE/DX = 0.0 ! ! R17 R(10,14) 1.3892 -DE/DX = 0.0 ! ! R18 R(14,15) 1.076 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0055 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8756 -DE/DX = 0.0 ! ! A3 A(2,1,9) 101.8501 -DE/DX = 0.0 ! ! A4 A(2,1,12) 90.5035 -DE/DX = 0.0 ! ! A5 A(3,1,4) 113.8147 -DE/DX = 0.0 ! ! A6 A(3,1,9) 100.5696 -DE/DX = 0.0 ! ! A7 A(3,1,12) 85.5354 -DE/DX = 0.0 ! ! A8 A(4,1,12) 122.6754 -DE/DX = 0.0 ! ! A9 A(1,2,5) 118.1904 -DE/DX = 0.0 ! ! A10 A(1,2,6) 120.5006 -DE/DX = 0.0 ! ! A11 A(5,2,6) 118.1953 -DE/DX = 0.0 ! ! A12 A(2,6,7) 119.013 -DE/DX = 0.0 ! ! A13 A(2,6,8) 118.8775 -DE/DX = 0.0 ! ! A14 A(2,6,16) 90.479 -DE/DX = 0.0 ! ! A15 A(7,6,8) 113.8205 -DE/DX = 0.0 ! ! A16 A(7,6,16) 85.5485 -DE/DX = 0.0 ! ! A17 A(8,6,16) 122.6639 -DE/DX = 0.0 ! ! A18 A(6,8,14) 57.0625 -DE/DX = 0.0 ! ! A19 A(1,9,10) 101.8538 -DE/DX = 0.0 ! ! A20 A(1,9,11) 100.5796 -DE/DX = 0.0 ! ! A21 A(4,9,10) 90.5091 -DE/DX = 0.0 ! ! A22 A(4,9,11) 85.5444 -DE/DX = 0.0 ! ! A23 A(4,9,12) 122.6743 -DE/DX = 0.0 ! ! A24 A(10,9,11) 119.0052 -DE/DX = 0.0 ! ! A25 A(10,9,12) 118.8699 -DE/DX = 0.0 ! ! A26 A(11,9,12) 113.8136 -DE/DX = 0.0 ! ! A27 A(9,10,13) 118.1928 -DE/DX = 0.0 ! ! A28 A(9,10,14) 120.4965 -DE/DX = 0.0 ! ! A29 A(13,10,14) 118.1964 -DE/DX = 0.0 ! ! A30 A(8,14,10) 90.4878 -DE/DX = 0.0 ! ! A31 A(8,14,15) 85.5478 -DE/DX = 0.0 ! ! A32 A(8,14,16) 122.6729 -DE/DX = 0.0 ! ! A33 A(10,14,15) 119.0108 -DE/DX = 0.0 ! ! A34 A(10,14,16) 118.8695 -DE/DX = 0.0 ! ! A35 A(15,14,16) 113.8208 -DE/DX = 0.0 ! ! A36 A(6,16,14) 57.0569 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -18.0765 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -177.7751 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -164.4842 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 35.8171 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 91.231 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -68.4677 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) 67.0971 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) -92.6016 -DE/DX = 0.0 ! ! D9 D(2,1,9,10) 54.9656 -DE/DX = 0.0 ! ! D10 D(2,1,9,11) 177.869 -DE/DX = 0.0 ! ! D11 D(3,1,9,10) 177.8643 -DE/DX = 0.0 ! ! D12 D(3,1,9,11) -59.2322 -DE/DX = 0.0 ! ! D13 D(1,2,6,7) 177.7765 -DE/DX = 0.0 ! ! D14 D(1,2,6,8) -35.7861 -DE/DX = 0.0 ! ! D15 D(1,2,6,16) 92.6019 -DE/DX = 0.0 ! ! D16 D(5,2,6,7) 18.0788 -DE/DX = 0.0 ! ! D17 D(5,2,6,8) 164.5162 -DE/DX = 0.0 ! ! D18 D(5,2,6,16) -67.0958 -DE/DX = 0.0 ! ! D19 D(2,6,8,14) 107.3347 -DE/DX = 0.0 ! ! D20 D(7,6,8,14) -104.5687 -DE/DX = 0.0 ! ! D21 D(16,6,8,14) -4.0678 -DE/DX = 0.0 ! ! D22 D(2,6,16,14) -116.2938 -DE/DX = 0.0 ! ! D23 D(7,6,16,14) 124.6386 -DE/DX = 0.0 ! ! D24 D(8,6,16,14) 9.0894 -DE/DX = 0.0 ! ! D25 D(6,8,14,10) -116.294 -DE/DX = 0.0 ! ! D26 D(6,8,14,15) 124.6413 -DE/DX = 0.0 ! ! D27 D(6,8,14,16) 9.0902 -DE/DX = 0.0 ! ! D28 D(1,9,10,13) 91.2367 -DE/DX = 0.0 ! ! D29 D(1,9,10,14) -68.4605 -DE/DX = 0.0 ! ! D30 D(4,9,10,13) 67.1018 -DE/DX = 0.0 ! ! D31 D(4,9,10,14) -92.5954 -DE/DX = 0.0 ! ! D32 D(11,9,10,13) -18.0851 -DE/DX = 0.0 ! ! D33 D(11,9,10,14) -177.7823 -DE/DX = 0.0 ! ! D34 D(12,9,10,13) -164.4796 -DE/DX = 0.0 ! ! D35 D(12,9,10,14) 35.8232 -DE/DX = 0.0 ! ! D36 D(9,10,14,8) 92.5998 -DE/DX = 0.0 ! ! D37 D(9,10,14,15) 177.7786 -DE/DX = 0.0 ! ! D38 D(9,10,14,16) -35.802 -DE/DX = 0.0 ! ! D39 D(13,10,14,8) -67.0967 -DE/DX = 0.0 ! ! D40 D(13,10,14,15) 18.0821 -DE/DX = 0.0 ! ! D41 D(13,10,14,16) 164.5015 -DE/DX = 0.0 ! ! D42 D(8,14,16,6) -4.0685 -DE/DX = 0.0 ! ! D43 D(10,14,16,6) 107.3473 -DE/DX = 0.0 ! ! D44 D(15,14,16,6) -104.5739 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RHF|3-21G|C6H10|JP1713|18-Jan-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,0.5352663289,-0.4008937496,-0.202664684|C,-0. 5821559447,0.4206016632,-0.2849076404|H,1.5138012408,0.0401963503,-0.2 780876118|H,0.4768903036,-1.3973991999,-0.5996497371|H,-0.4497640762,1 .4762346556,-0.1250051947|C,-1.858740844,-0.1093848931,-0.1454350295|H ,-2.7054613902,0.5537990909,-0.1772248271|H,-2.0596867797,-1.088688275 4,-0.5385380997|C,0.5173270794,-0.9317537535,1.7463770351|C,-0.7593904 686,-1.4615414263,1.8861229636|H,1.3638642372,-1.5951782208,1.77823072 47|H,0.7185276855,0.0473560169,2.1399174874|H,-0.8919358649,-2.5171729 123,1.7263557267|C,-1.8765520638,-0.6398535623,1.8039435701|H,-2.85520 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.00003313,-0.00004119,0.00001213,-0.00000521,-0.00000363,0.00000095,0. 00000139,0.00000800,0.00001458,-0.00000384,-0.00000171,0.00001443,0.00 000408,0.00000451,-0.00003188,0.00000222,0.00000129,0.00000503,0.00000 199,0.00000131,0.00000252,0.00000241,-0.00000264,0.00000499,-0.0000053 9,0.00004537,-0.00004914,0.00000144,0.00000188,0.00000154,0.00000916,- 0.00001512,0.00000108|||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 13:56:07 2016.