Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11772. 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 04-Dec-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rpm6 geom=connectivity integral=grid=ul trafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,116=1,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-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 0.11152 -0.55539 0.45089 H 0.17514 -1.55684 0.87697 C 1.14898 -0.14326 -0.36984 H 1.99464 -0.78689 -0.58431 H 1.14474 0.84315 -0.82497 C -1.00053 0.20608 0.77232 H -1.12285 1.21168 0.37994 H -1.7812 -0.17321 1.422 C -0.75628 -0.68763 -1.99339 H -0.79394 0.25471 -2.54025 C -1.70283 -0.88904 -1.0018 H -2.45493 -0.14236 -0.77329 H -1.71859 -1.80698 -0.42104 C 0.23442 -1.59057 -2.34413 H 0.32509 -2.54706 -1.83711 H 0.94806 -1.3747 -3.13122 Add virtual bond connecting atoms C11 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms H12 and C6 Dist= 4.06D+00. Add virtual bond connecting atoms H12 and H7 Dist= 4.20D+00. Add virtual bond connecting atoms H12 and H8 Dist= 4.34D+00. Add virtual bond connecting atoms H13 and H2 Dist= 4.36D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3856 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3856 calculate D2E/DX2 analytically ! ! R4 R(2,13) 2.3095 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0842 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0863 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0864 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0842 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.2 calculate D2E/DX2 analytically ! ! R10 R(6,12) 2.1507 calculate D2E/DX2 analytically ! ! R11 R(7,12) 2.2221 calculate D2E/DX2 analytically ! ! R12 R(8,12) 2.2966 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0902 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3856 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3856 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0842 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0863 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0864 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4549 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.4529 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 125.0922 calculate D2E/DX2 analytically ! ! A4 A(1,2,13) 80.3274 calculate D2E/DX2 analytically ! ! A5 A(1,3,4) 121.6439 calculate D2E/DX2 analytically ! ! A6 A(1,3,5) 121.0197 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 117.3364 calculate D2E/DX2 analytically ! ! A8 A(1,6,7) 121.018 calculate D2E/DX2 analytically ! ! A9 A(1,6,8) 121.6463 calculate D2E/DX2 analytically ! ! A10 A(1,6,11) 78.2037 calculate D2E/DX2 analytically ! ! A11 A(1,6,12) 106.6781 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 117.3358 calculate D2E/DX2 analytically ! ! A13 A(7,6,11) 97.6755 calculate D2E/DX2 analytically ! ! A14 A(8,6,11) 94.5443 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 117.4549 calculate D2E/DX2 analytically ! ! A16 A(10,9,14) 117.4529 calculate D2E/DX2 analytically ! ! A17 A(11,9,14) 125.0922 calculate D2E/DX2 analytically ! ! A18 A(6,11,9) 106.6594 calculate D2E/DX2 analytically ! ! A19 A(6,11,13) 89.6643 calculate D2E/DX2 analytically ! ! A20 A(9,11,12) 121.6439 calculate D2E/DX2 analytically ! ! A21 A(9,11,13) 121.0197 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 117.3364 calculate D2E/DX2 analytically ! ! A23 A(7,12,8) 48.412 calculate D2E/DX2 analytically ! ! A24 A(7,12,11) 96.4994 calculate D2E/DX2 analytically ! ! A25 A(8,12,11) 89.3532 calculate D2E/DX2 analytically ! ! A26 A(2,13,11) 101.3642 calculate D2E/DX2 analytically ! ! A27 A(9,14,15) 121.018 calculate D2E/DX2 analytically ! ! A28 A(9,14,16) 121.6463 calculate D2E/DX2 analytically ! ! A29 A(15,14,16) 117.3358 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,13) -116.5311 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 63.4689 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) -180.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -88.0724 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,12) -92.6431 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,11) 91.9276 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,12) 87.3569 calculate D2E/DX2 analytically ! ! D15 D(1,2,13,11) 10.1966 calculate D2E/DX2 analytically ! ! D16 D(1,6,11,9) -52.1198 calculate D2E/DX2 analytically ! ! D17 D(1,6,11,13) 70.3032 calculate D2E/DX2 analytically ! ! D18 D(7,6,11,9) 68.0814 calculate D2E/DX2 analytically ! ! D19 D(7,6,11,13) -169.4956 calculate D2E/DX2 analytically ! ! D20 D(8,6,11,9) -173.5249 calculate D2E/DX2 analytically ! ! D21 D(8,6,11,13) -51.1018 calculate D2E/DX2 analytically ! ! D22 D(10,9,11,6) -80.049 calculate D2E/DX2 analytically ! ! D23 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D24 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D25 D(14,9,11,6) 99.951 calculate D2E/DX2 analytically ! ! D26 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D27 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D30 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D31 D(11,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D32 D(9,11,12,7) -77.2919 calculate D2E/DX2 analytically ! ! D33 D(9,11,12,8) -125.2717 calculate D2E/DX2 analytically ! ! D34 D(13,11,12,7) 102.7081 calculate D2E/DX2 analytically ! ! D35 D(13,11,12,8) 54.7283 calculate D2E/DX2 analytically ! ! D36 D(6,11,13,2) -38.4521 calculate D2E/DX2 analytically ! ! D37 D(9,11,13,2) 70.8776 calculate D2E/DX2 analytically ! ! D38 D(12,11,13,2) -109.1224 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 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 0.111520 -0.555392 0.450895 2 1 0 0.175143 -1.556837 0.876968 3 6 0 1.148978 -0.143255 -0.369836 4 1 0 1.994640 -0.786888 -0.584306 5 1 0 1.144743 0.843148 -0.824965 6 6 0 -1.000528 0.206081 0.772320 7 1 0 -1.122855 1.211681 0.379938 8 1 0 -1.781204 -0.173208 1.422003 9 6 0 -0.756280 -0.687629 -1.993389 10 1 0 -0.793938 0.254710 -2.540250 11 6 0 -1.702827 -0.889040 -1.001795 12 1 0 -2.454931 -0.142360 -0.773289 13 1 0 -1.718586 -1.806985 -0.421037 14 6 0 0.234424 -1.590566 -2.344127 15 1 0 0.325095 -2.547055 -1.837112 16 1 0 0.948063 -1.374696 -3.131224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090174 0.000000 3 C 1.385559 2.121577 0.000000 4 H 2.161336 2.457379 1.084162 0.000000 5 H 2.156683 3.097842 1.086348 1.853985 0.000000 6 C 1.385571 2.121564 2.459051 3.434743 2.749429 7 H 2.156678 3.097826 2.749406 3.826593 2.594148 8 H 2.161369 2.457394 3.434756 4.319592 3.826618 9 C 2.597130 3.140386 2.561693 3.092399 2.705989 10 H 3.228477 3.987255 2.940067 3.561855 2.654608 11 C 2.348081 2.739065 3.014690 3.722364 3.337723 12 H 2.873306 3.411947 3.626421 4.499979 3.732498 13 H 2.382444 2.309460 3.315651 3.854258 3.922373 14 C 2.983092 3.221817 2.613224 2.615574 3.009899 15 H 3.040939 2.892966 2.934269 2.730402 3.631768 16 H 3.768639 4.086097 3.030194 2.815605 3.205674 6 7 8 9 10 6 C 0.000000 7 H 1.086351 0.000000 8 H 1.084160 1.853980 0.000000 9 C 2.916765 3.061769 3.602776 0.000000 10 H 3.319362 3.090546 4.105759 1.090174 0.000000 11 C 2.200000 2.580423 2.528508 1.385559 2.121577 12 H 2.150722 2.222113 2.296555 2.161336 2.457379 13 H 2.447886 3.179434 2.463725 2.156683 3.097842 14 C 3.803326 4.137066 4.500598 1.385571 2.121564 15 H 4.018230 4.597821 4.549007 2.156678 3.097826 16 H 4.640423 4.827660 5.442825 2.161369 2.457394 11 12 13 14 15 11 C 0.000000 12 H 1.084162 0.000000 13 H 1.086348 1.853985 0.000000 14 C 2.459051 3.434743 2.749429 0.000000 15 H 2.749406 3.826593 2.594148 1.086351 0.000000 16 H 3.434756 4.319592 3.826618 1.084160 1.853980 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 0.990325 0.683633 -0.426583 2 1 0 0.968302 0.744483 -1.514834 3 6 0 0.180081 1.558773 0.278689 4 1 0 -0.453977 2.278977 -0.225973 5 1 0 0.156763 1.548290 1.364736 6 6 0 1.826400 -0.262842 0.143478 7 1 0 1.893528 -0.373403 1.222101 8 1 0 2.437963 -0.920892 -0.463452 9 6 0 -1.045859 -0.685822 0.424085 10 1 0 -1.160549 -0.752063 1.506183 11 6 0 -0.022116 -1.417584 -0.155786 12 1 0 0.643042 -2.034450 0.437887 13 1 0 0.144499 -1.394036 -1.229022 14 6 0 -1.935220 0.123591 -0.264170 15 1 0 -1.873707 0.231809 -1.343365 16 1 0 -2.717529 0.672795 0.247463 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0645287 3.3037991 2.3422298 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4126135006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.153182497570 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 1.0073 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.75D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.21D-03 Max=3.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.88D-04 Max=9.97D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.98D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.55D-05 Max=1.70D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.49D-06 Max=3.14D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.24D-07 Max=7.22D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.39D-07 Max=1.09D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=2.07D-08 Max=1.20D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.79D-09 Max=1.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) Virtual (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 -- -1.06239 -0.96949 -0.89516 -0.82347 -0.72037 Alpha occ. eigenvalues -- -0.70605 -0.59499 -0.58882 -0.54655 -0.52642 Alpha occ. eigenvalues -- -0.47986 -0.47182 -0.45995 -0.44938 -0.43972 Alpha occ. eigenvalues -- -0.34456 -0.28672 Alpha virt. eigenvalues -- -0.03096 0.05819 0.07434 0.18977 0.19068 Alpha virt. eigenvalues -- 0.19154 0.19657 0.21677 0.21845 0.22403 Alpha virt. eigenvalues -- 0.22578 0.22853 0.23085 0.23343 0.24110 Alpha virt. eigenvalues -- 0.24934 0.25285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.088662 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.871055 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.401634 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.851726 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852539 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269535 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850192 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856457 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.103962 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865594 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.316272 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846101 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.848246 0.000000 0.000000 0.000000 14 C 0.000000 4.268409 0.000000 0.000000 15 H 0.000000 0.000000 0.853963 0.000000 16 H 0.000000 0.000000 0.000000 0.855651 Mulliken charges: 1 1 C -0.088662 2 H 0.128945 3 C -0.401634 4 H 0.148274 5 H 0.147461 6 C -0.269535 7 H 0.149808 8 H 0.143543 9 C -0.103962 10 H 0.134406 11 C -0.316272 12 H 0.153899 13 H 0.151754 14 C -0.268409 15 H 0.146037 16 H 0.144349 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040283 3 C -0.105899 6 C 0.023815 9 C 0.030444 11 C -0.010620 14 C 0.021977 APT charges: 1 1 C -0.088662 2 H 0.128945 3 C -0.401634 4 H 0.148274 5 H 0.147461 6 C -0.269535 7 H 0.149808 8 H 0.143543 9 C -0.103962 10 H 0.134406 11 C -0.316272 12 H 0.153899 13 H 0.151754 14 C -0.268409 15 H 0.146037 16 H 0.144349 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.040283 3 C -0.105899 6 C 0.023815 9 C 0.030444 11 C -0.010620 14 C 0.021977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0601 Y= -0.7115 Z= -0.1001 Tot= 0.7210 N-N= 1.434126135006D+02 E-N=-2.448284125772D+02 KE=-2.095900735308D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 86.160 -1.968 57.799 8.313 5.007 31.408 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 0.068888551 0.003779818 0.010504472 2 1 0.001607248 -0.003273638 0.002717872 3 6 -0.014940760 -0.009677777 0.012867567 4 1 -0.002910801 0.006447143 0.002086717 5 1 0.004125426 -0.006077582 0.002676476 6 6 -0.032729008 -0.011505865 -0.041137722 7 1 0.001757836 0.000724829 0.008793249 8 1 0.004811863 0.006261876 0.005031440 9 6 0.026770607 -0.020649792 -0.050072730 10 1 -0.000414893 0.003178976 -0.002000208 11 6 -0.012871748 0.019474169 0.056928181 12 1 -0.012558647 -0.009359502 -0.014274504 13 1 -0.010468356 -0.003462539 -0.009409592 14 6 -0.019727296 0.023940098 0.016474198 15 1 0.001384278 0.003062342 -0.004829923 16 1 -0.002724300 -0.002862556 0.003644508 ------------------------------------------------------------------- Cartesian Forces: Max 0.068888551 RMS 0.019343505 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034664864 RMS 0.009233921 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05273 -0.00206 0.00263 0.00592 0.00719 Eigenvalues --- 0.01148 0.01368 0.01724 0.01990 0.02097 Eigenvalues --- 0.02359 0.02432 0.02683 0.04292 0.04414 Eigenvalues --- 0.04879 0.04951 0.05734 0.06517 0.08208 Eigenvalues --- 0.08337 0.08387 0.10835 0.10874 0.11598 Eigenvalues --- 0.12603 0.14637 0.19668 0.22077 0.23357 Eigenvalues --- 0.23937 0.25795 0.26398 0.26454 0.27184 Eigenvalues --- 0.27340 0.27939 0.28339 0.46657 0.51805 Eigenvalues --- 0.65101 0.67825 Eigenvectors required to have negative eigenvalues: D26 R9 D25 D33 D23 1 -0.39357 0.29873 -0.27637 0.21768 -0.21543 R10 D32 D1 D27 D30 1 0.21066 0.20268 0.18247 -0.16136 0.15993 RFO step: Lambda0=5.924848846D-03 Lambda=-4.84242118D-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)= 0.12764571 RMS(Int)= 0.00540916 Iteration 2 RMS(Cart)= 0.00749443 RMS(Int)= 0.00115569 Iteration 3 RMS(Cart)= 0.00003496 RMS(Int)= 0.00115552 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00115552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06013 -0.00159 0.00000 -0.00045 0.00060 2.06073 R2 2.61833 -0.02349 0.00000 -0.01310 -0.01310 2.60522 R3 2.61835 0.02920 0.00000 0.01951 0.02044 2.63879 R4 4.36425 0.02117 0.00000 0.08714 0.08652 4.45077 R5 2.04877 -0.00651 0.00000 -0.00436 -0.00436 2.04440 R6 2.05290 -0.00666 0.00000 -0.00478 -0.00478 2.04812 R7 2.05290 -0.00049 0.00000 -0.00725 -0.00727 2.04564 R8 2.04877 -0.00262 0.00000 0.00181 0.00097 2.04973 R9 4.15740 -0.01094 0.00000 -0.14391 -0.14502 4.01238 R10 4.06428 0.00525 0.00000 0.06234 0.06191 4.12618 R11 4.19918 0.00336 0.00000 0.04313 0.04228 4.24147 R12 4.33986 -0.00250 0.00000 0.01277 0.01511 4.35497 R13 2.06013 0.00377 0.00000 0.00154 0.00154 2.06167 R14 2.61833 0.03091 0.00000 0.01289 0.01289 2.63122 R15 2.61835 -0.03466 0.00000 -0.01529 -0.01529 2.60306 R16 2.04877 -0.00760 0.00000 -0.01120 -0.01038 2.03839 R17 2.05290 0.00366 0.00000 0.00548 0.00445 2.05735 R18 2.05290 -0.00483 0.00000 -0.00472 -0.00472 2.04819 R19 2.04877 -0.00501 0.00000 -0.00494 -0.00494 2.04382 A1 2.04997 -0.00168 0.00000 -0.00635 -0.00754 2.04244 A2 2.04994 -0.01074 0.00000 -0.02163 -0.02025 2.02969 A3 2.18327 0.01243 0.00000 0.02797 0.02666 2.20993 A4 1.40198 0.00017 0.00000 -0.03962 -0.03905 1.36293 A5 2.12309 0.00058 0.00000 0.00315 0.00249 2.12557 A6 2.11219 0.00345 0.00000 0.00777 0.00710 2.11930 A7 2.04791 -0.00403 0.00000 -0.01092 -0.01158 2.03632 A8 2.11216 0.00736 0.00000 0.03716 0.03598 2.14814 A9 2.12313 -0.00477 0.00000 -0.02745 -0.02910 2.09403 A10 1.36491 0.01704 0.00000 0.09396 0.09486 1.45977 A11 1.86188 0.01639 0.00000 0.10582 0.10243 1.96432 A12 2.04790 -0.00258 0.00000 -0.00971 -0.01066 2.03723 A13 1.70476 -0.00207 0.00000 -0.02404 -0.02620 1.67856 A14 1.65011 -0.00187 0.00000 0.00966 0.01050 1.66061 A15 2.04997 0.00097 0.00000 0.00425 0.00354 2.05351 A16 2.04994 0.00126 0.00000 0.01032 0.00960 2.05954 A17 2.18327 -0.00223 0.00000 -0.01457 -0.01528 2.16799 A18 1.86156 0.00274 0.00000 -0.04665 -0.04608 1.81548 A19 1.56494 -0.00640 0.00000 -0.01301 -0.01357 1.55136 A20 2.12309 -0.00279 0.00000 -0.02415 -0.02390 2.09919 A21 2.11219 0.00523 0.00000 0.03452 0.03432 2.14651 A22 2.04791 -0.00245 0.00000 -0.01037 -0.01138 2.03652 A23 0.84495 -0.00143 0.00000 -0.00948 -0.01007 0.83488 A24 1.68423 -0.00737 0.00000 -0.11966 -0.11897 1.56526 A25 1.55951 -0.00488 0.00000 -0.06390 -0.06454 1.49497 A26 1.76914 0.01166 0.00000 0.06188 0.05873 1.82786 A27 2.11216 0.00302 0.00000 0.01021 0.00991 2.12208 A28 2.12313 0.00044 0.00000 0.00386 0.00357 2.12670 A29 2.04790 -0.00346 0.00000 -0.01407 -0.01436 2.03353 D1 -2.03385 -0.01081 0.00000 0.01219 0.00991 -2.02394 D2 1.10774 -0.01525 0.00000 -0.03631 -0.03770 1.07004 D3 0.00000 -0.00471 0.00000 -0.06632 -0.06659 -0.06659 D4 3.14159 -0.00076 0.00000 0.00378 0.00346 -3.13813 D5 -3.14159 0.00011 0.00000 -0.01372 -0.01341 3.12819 D6 0.00000 0.00406 0.00000 0.05638 0.05665 0.05665 D7 -3.14159 -0.00165 0.00000 -0.03674 -0.03821 3.10338 D8 0.00000 0.01413 0.00000 0.06016 0.05823 0.05823 D9 -1.53715 0.00465 0.00000 -0.01630 -0.01529 -1.55245 D10 -1.61693 0.00932 0.00000 0.02990 0.03188 -1.58504 D11 0.00000 -0.00647 0.00000 -0.08934 -0.09106 -0.09106 D12 3.14159 0.00932 0.00000 0.00756 0.00538 -3.13621 D13 1.60444 -0.00017 0.00000 -0.06890 -0.06814 1.53630 D14 1.52467 0.00450 0.00000 -0.02270 -0.02097 1.50370 D15 0.17796 -0.01330 0.00000 -0.09683 -0.09746 0.08051 D16 -0.90966 -0.01178 0.00000 -0.09953 -0.09854 -1.00820 D17 1.22702 -0.00797 0.00000 -0.07605 -0.07438 1.15265 D18 1.18824 -0.00333 0.00000 -0.05439 -0.05482 1.13342 D19 -2.95826 0.00047 0.00000 -0.03091 -0.03066 -2.98892 D20 -3.02858 -0.00668 0.00000 -0.06634 -0.06799 -3.09657 D21 -0.89190 -0.00288 0.00000 -0.04287 -0.04383 -0.93573 D22 -1.39712 -0.00583 0.00000 -0.07962 -0.08103 -1.47815 D23 0.00000 0.00494 0.00000 0.00220 0.00270 0.00270 D24 3.14159 -0.00187 0.00000 -0.04673 -0.04598 3.09561 D25 1.74447 -0.00869 0.00000 -0.15161 -0.15292 1.59156 D26 3.14159 0.00207 0.00000 -0.06979 -0.06919 3.07241 D27 0.00000 -0.00473 0.00000 -0.11873 -0.11787 -0.11787 D28 3.14159 -0.00044 0.00000 0.00884 0.00878 -3.13282 D29 0.00000 -0.00179 0.00000 -0.03778 -0.03783 -0.03783 D30 0.00000 0.00242 0.00000 0.08084 0.08089 0.08089 D31 3.14159 0.00107 0.00000 0.03422 0.03428 -3.10731 D32 -1.34900 -0.00875 0.00000 0.00418 0.00575 -1.34325 D33 -2.18640 -0.00737 0.00000 0.01014 0.01033 -2.17608 D34 1.79259 -0.00218 0.00000 0.05139 0.05144 1.84404 D35 0.95519 -0.00080 0.00000 0.05734 0.05603 1.01122 D36 -0.67112 0.00403 0.00000 0.05682 0.05937 -0.61175 D37 1.23705 0.00427 0.00000 0.00035 0.00188 1.23893 D38 -1.90454 -0.00225 0.00000 -0.04654 -0.04517 -1.94972 Item Value Threshold Converged? Maximum Force 0.034665 0.000450 NO RMS Force 0.009234 0.000300 NO Maximum Displacement 0.391117 0.001800 NO RMS Displacement 0.129857 0.001200 NO Predicted change in Energy=-2.096368D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151960 -0.585735 0.456487 2 1 0 0.189040 -1.541311 0.980576 3 6 0 1.200225 -0.294664 -0.390287 4 1 0 2.054401 -0.951578 -0.486468 5 1 0 1.237531 0.636178 -0.944188 6 6 0 -0.987345 0.192948 0.669859 7 1 0 -1.122874 1.173955 0.232737 8 1 0 -1.747571 -0.138918 1.368739 9 6 0 -0.848912 -0.644425 -2.005760 10 1 0 -0.989195 0.266162 -2.590061 11 6 0 -1.755332 -0.900417 -0.980286 12 1 0 -2.563852 -0.213595 -0.785111 13 1 0 -1.722001 -1.802123 -0.371119 14 6 0 0.255551 -1.422183 -2.275408 15 1 0 0.447261 -2.342449 -1.735874 16 1 0 0.952572 -1.170136 -3.063045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090490 0.000000 3 C 1.378625 2.110898 0.000000 4 H 2.154596 2.445317 1.081852 0.000000 5 H 2.152539 3.089581 1.083820 1.843300 0.000000 6 C 1.396386 2.118509 2.479342 3.449529 2.784183 7 H 2.184440 3.106936 2.818118 3.889759 2.691815 8 H 2.154082 2.422362 3.436267 4.307807 3.855028 9 C 2.658543 3.286327 2.632688 3.291172 2.668355 10 H 3.362948 4.171887 3.153901 3.895057 2.793585 11 C 2.408548 2.834838 3.074142 3.841945 3.364469 12 H 3.009268 3.529716 3.785596 4.686371 3.898452 13 H 2.382491 2.355245 3.288192 3.872719 3.877183 14 C 2.858956 3.258842 2.391107 2.580240 2.640697 15 H 2.824835 2.843870 2.563393 2.465449 3.181746 16 H 3.656448 4.131782 2.823371 2.810791 2.798844 6 7 8 9 10 6 C 0.000000 7 H 1.082505 0.000000 8 H 1.084671 1.845097 0.000000 9 C 2.807008 2.896969 3.528508 0.000000 10 H 3.260743 2.968189 4.051089 1.090988 0.000000 11 C 2.123259 2.484844 2.469384 1.392381 2.130551 12 H 2.183481 2.244489 2.304552 2.148632 2.442858 13 H 2.367206 3.095261 2.407075 2.185086 3.120659 14 C 3.581626 3.864037 4.351905 1.377482 2.121063 15 H 3.778079 4.325026 4.394480 2.153181 3.098046 16 H 4.422200 4.545813 5.291020 2.153965 2.461123 11 12 13 14 15 11 C 0.000000 12 H 1.078667 0.000000 13 H 1.088701 1.844864 0.000000 14 C 2.448108 3.410382 2.771532 0.000000 15 H 2.738938 3.808250 2.619200 1.083854 0.000000 16 H 3.426861 4.297580 3.846975 1.081544 1.841478 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 0.961893 0.802633 -0.348060 2 1 0 1.107358 0.946923 -1.419129 3 6 0 0.002907 1.581073 0.264298 4 1 0 -0.539502 2.346247 -0.274874 5 1 0 -0.198358 1.498701 1.326076 6 6 0 1.729747 -0.197968 0.251181 7 1 0 1.698537 -0.411131 1.312033 8 1 0 2.461630 -0.743548 -0.334652 9 6 0 -0.998129 -0.852370 0.349885 10 1 0 -1.184016 -1.114378 1.392504 11 6 0 0.094033 -1.443099 -0.280153 12 1 0 0.722862 -2.135423 0.257234 13 1 0 0.335083 -1.276269 -1.328643 14 6 0 -1.806696 0.099023 -0.231946 15 1 0 -1.678700 0.397339 -1.266047 16 1 0 -2.627418 0.555785 0.304262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7802024 3.6348961 2.4052021 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1224333168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998900 -0.029553 0.022033 -0.028973 Ang= -5.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.133279947239 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 1.0063 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 0.047658784 0.004591835 0.016343558 2 1 0.001468193 -0.003010705 0.003844875 3 6 -0.012470841 -0.004260095 0.003943645 4 1 -0.001292829 0.004672732 0.001022418 5 1 0.004155672 -0.002281977 0.003746502 6 6 -0.023313328 -0.019876106 -0.040454628 7 1 0.004347821 0.002048684 0.007658911 8 1 0.003724239 0.006739732 0.004493989 9 6 0.014252842 -0.012825427 -0.035361930 10 1 -0.001451970 0.001469876 -0.001894009 11 6 -0.001507597 0.024009291 0.050925149 12 1 -0.014280856 -0.008603598 -0.011665518 13 1 -0.008990742 -0.004603750 -0.012600184 14 6 -0.010604007 0.014559290 0.013384223 15 1 -0.000386762 -0.000371166 -0.005533375 16 1 -0.001308618 -0.002258617 0.002146375 ------------------------------------------------------------------- Cartesian Forces: Max 0.050925149 RMS 0.015539609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020507731 RMS 0.006290604 Search for a saddle point. Step number 2 out of a maximum of 96 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 --- -0.04810 0.00224 0.00268 0.00587 0.00777 Eigenvalues --- 0.01151 0.01397 0.01723 0.01998 0.02173 Eigenvalues --- 0.02363 0.02419 0.02866 0.04288 0.04409 Eigenvalues --- 0.04926 0.04938 0.06156 0.06566 0.08184 Eigenvalues --- 0.08339 0.08387 0.10836 0.10876 0.11569 Eigenvalues --- 0.12718 0.14655 0.19696 0.22052 0.23337 Eigenvalues --- 0.23956 0.25792 0.26398 0.26453 0.27183 Eigenvalues --- 0.27340 0.27953 0.28358 0.46943 0.51794 Eigenvalues --- 0.65088 0.67910 Eigenvectors required to have negative eigenvalues: D26 R9 D25 D33 D23 1 -0.38501 0.37706 -0.23487 0.22374 -0.22294 R10 D32 D1 D12 D2 1 0.20120 0.19859 0.17561 -0.16172 0.16098 RFO step: Lambda0=8.654305673D-03 Lambda=-3.24049980D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.598 Iteration 1 RMS(Cart)= 0.12030514 RMS(Int)= 0.00565088 Iteration 2 RMS(Cart)= 0.00729702 RMS(Int)= 0.00115925 Iteration 3 RMS(Cart)= 0.00004324 RMS(Int)= 0.00115888 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00115888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06073 -0.00017 0.00000 0.00183 0.00264 2.06337 R2 2.60522 -0.01305 0.00000 0.00925 0.00925 2.61448 R3 2.63879 0.01658 0.00000 -0.00202 -0.00176 2.63703 R4 4.45077 0.01681 0.00000 0.13255 0.13258 4.58335 R5 2.04440 -0.00395 0.00000 -0.00405 -0.00405 2.04035 R6 2.04812 -0.00373 0.00000 -0.00382 -0.00382 2.04430 R7 2.04564 -0.00027 0.00000 -0.00590 -0.00558 2.04006 R8 2.04973 -0.00158 0.00000 0.00100 0.00039 2.05012 R9 4.01238 -0.01079 0.00000 -0.05543 -0.05620 3.95618 R10 4.12618 0.00356 0.00000 0.11426 0.11344 4.23962 R11 4.24147 0.00310 0.00000 0.10136 0.10055 4.34202 R12 4.35497 -0.00153 0.00000 0.05328 0.05515 4.41012 R13 2.06167 0.00243 0.00000 -0.00065 -0.00065 2.06102 R14 2.63122 0.02051 0.00000 -0.00660 -0.00660 2.62462 R15 2.60306 -0.01855 0.00000 0.00640 0.00640 2.60946 R16 2.03839 -0.00354 0.00000 -0.00399 -0.00323 2.03516 R17 2.05735 0.00175 0.00000 0.00096 0.00016 2.05751 R18 2.04819 -0.00251 0.00000 -0.00323 -0.00323 2.04496 R19 2.04382 -0.00293 0.00000 -0.00426 -0.00426 2.03957 A1 2.04244 0.00269 0.00000 -0.00185 -0.00294 2.03950 A2 2.02969 -0.00628 0.00000 -0.00660 -0.00619 2.02350 A3 2.20993 0.00341 0.00000 0.00555 0.00434 2.21427 A4 1.36293 0.00043 0.00000 -0.03235 -0.03205 1.33088 A5 2.12557 0.00038 0.00000 -0.00189 -0.00456 2.12102 A6 2.11930 0.00245 0.00000 0.00301 0.00035 2.11964 A7 2.03632 -0.00313 0.00000 -0.00917 -0.01189 2.02443 A8 2.14814 0.00319 0.00000 0.02918 0.02845 2.17659 A9 2.09403 -0.00236 0.00000 -0.01679 -0.01787 2.07616 A10 1.45977 0.01379 0.00000 0.08662 0.08696 1.54673 A11 1.96432 0.01334 0.00000 0.08277 0.07929 2.04360 A12 2.03723 -0.00197 0.00000 -0.01864 -0.01926 2.01797 A13 1.67856 -0.00114 0.00000 -0.02983 -0.03114 1.64742 A14 1.66061 -0.00071 0.00000 0.00978 0.00951 1.67011 A15 2.05351 0.00128 0.00000 0.01578 0.01408 2.06759 A16 2.05954 0.00232 0.00000 0.01112 0.00945 2.06899 A17 2.16799 -0.00373 0.00000 -0.03336 -0.03503 2.13296 A18 1.81548 0.00262 0.00000 -0.06364 -0.06336 1.75212 A19 1.55136 -0.00373 0.00000 -0.01225 -0.01236 1.53900 A20 2.09919 -0.00104 0.00000 -0.00427 -0.00257 2.09662 A21 2.14651 0.00144 0.00000 0.02549 0.02460 2.17111 A22 2.03652 -0.00069 0.00000 -0.02167 -0.02249 2.01403 A23 0.83488 -0.00107 0.00000 -0.02179 -0.02179 0.81309 A24 1.56526 -0.00712 0.00000 -0.10564 -0.10481 1.46046 A25 1.49497 -0.00479 0.00000 -0.04147 -0.04302 1.45195 A26 1.82786 0.00680 0.00000 0.04656 0.04301 1.87087 A27 2.12208 0.00255 0.00000 0.01066 0.00892 2.13099 A28 2.12670 0.00028 0.00000 0.00012 -0.00162 2.12508 A29 2.03353 -0.00298 0.00000 -0.01511 -0.01687 2.01666 D1 -2.02394 -0.00850 0.00000 0.03661 0.03550 -1.98844 D2 1.07004 -0.01207 0.00000 -0.02436 -0.02541 1.04463 D3 -0.06659 -0.00419 0.00000 -0.10579 -0.10573 -0.17233 D4 -3.13813 0.00117 0.00000 0.03600 0.03560 -3.10253 D5 3.12819 0.00010 0.00000 -0.03728 -0.03688 3.09131 D6 0.05665 0.00546 0.00000 0.10452 0.10446 0.16111 D7 3.10338 -0.00295 0.00000 -0.02844 -0.02926 3.07412 D8 0.05823 0.01165 0.00000 0.05211 0.05105 0.10928 D9 -1.55245 0.00436 0.00000 -0.01032 -0.00927 -1.56172 D10 -1.58504 0.00727 0.00000 0.04050 0.04190 -1.54315 D11 -0.09106 -0.00698 0.00000 -0.09639 -0.09748 -0.18854 D12 -3.13621 0.00762 0.00000 -0.01583 -0.01717 3.12980 D13 1.53630 0.00033 0.00000 -0.07827 -0.07749 1.45880 D14 1.50370 0.00325 0.00000 -0.02745 -0.02633 1.47737 D15 0.08051 -0.00875 0.00000 -0.08127 -0.08253 -0.00202 D16 -1.00820 -0.00590 0.00000 -0.08218 -0.08203 -1.09023 D17 1.15265 -0.00510 0.00000 -0.06832 -0.06707 1.08558 D18 1.13342 -0.00183 0.00000 -0.04595 -0.04708 1.08635 D19 -2.98892 -0.00103 0.00000 -0.03209 -0.03211 -3.02103 D20 -3.09657 -0.00414 0.00000 -0.06799 -0.06998 3.11663 D21 -0.93573 -0.00334 0.00000 -0.05414 -0.05501 -0.99074 D22 -1.47815 -0.00442 0.00000 -0.08861 -0.08959 -1.56773 D23 0.00270 0.00536 0.00000 -0.02620 -0.02602 -0.02332 D24 3.09561 -0.00208 0.00000 -0.03822 -0.03741 3.05820 D25 1.59156 -0.00641 0.00000 -0.19616 -0.19714 1.39442 D26 3.07241 0.00336 0.00000 -0.13375 -0.13358 2.93883 D27 -0.11787 -0.00408 0.00000 -0.14577 -0.14497 -0.26283 D28 -3.13282 0.00256 0.00000 0.05911 0.05913 -3.07369 D29 -0.03783 -0.00143 0.00000 -0.05634 -0.05609 -0.09392 D30 0.08089 0.00460 0.00000 0.16684 0.16659 0.24748 D31 -3.10731 0.00062 0.00000 0.05139 0.05137 -3.05594 D32 -1.34325 -0.00694 0.00000 0.03597 0.03582 -1.30743 D33 -2.17608 -0.00626 0.00000 0.05010 0.04991 -2.12617 D34 1.84404 -0.00001 0.00000 0.04600 0.04499 1.88902 D35 1.01122 0.00066 0.00000 0.06013 0.05907 1.07029 D36 -0.61175 0.00398 0.00000 0.06703 0.06824 -0.54351 D37 1.23893 0.00487 0.00000 -0.01354 -0.01347 1.22546 D38 -1.94972 -0.00233 0.00000 -0.02476 -0.02393 -1.97365 Item Value Threshold Converged? Maximum Force 0.020508 0.000450 NO RMS Force 0.006291 0.000300 NO Maximum Displacement 0.408568 0.001800 NO RMS Displacement 0.123589 0.001200 NO Predicted change in Energy=-1.377539D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190958 -0.618646 0.451895 2 1 0 0.208632 -1.530144 1.052795 3 6 0 1.230678 -0.439901 -0.443181 4 1 0 2.099369 -1.081054 -0.434781 5 1 0 1.306118 0.452728 -1.049653 6 6 0 -0.951415 0.172930 0.577122 7 1 0 -1.092262 1.129343 0.096631 8 1 0 -1.695557 -0.092701 1.320529 9 6 0 -0.942733 -0.616321 -2.018554 10 1 0 -1.151388 0.257838 -2.636470 11 6 0 -1.818262 -0.919910 -0.984001 12 1 0 -2.668233 -0.287061 -0.791921 13 1 0 -1.745445 -1.807048 -0.356992 14 6 0 0.276547 -1.248796 -2.160407 15 1 0 0.519952 -2.155617 -1.622384 16 1 0 0.984498 -0.953931 -2.919835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091889 0.000000 3 C 1.383521 2.114510 0.000000 4 H 2.154541 2.447335 1.079709 0.000000 5 H 2.155474 3.091366 1.081797 1.832976 0.000000 6 C 1.395454 2.114813 2.485581 3.450175 2.796630 7 H 2.197346 3.111181 2.854816 3.918515 2.742991 8 H 2.142447 2.400803 3.434250 4.296442 3.863328 9 C 2.718157 3.404982 2.690101 3.461026 2.671884 10 H 3.479672 4.319399 3.312340 4.148191 2.931775 11 C 2.487875 2.937554 3.133517 3.959222 3.413238 12 H 3.135602 3.636562 3.917459 4.846442 4.050824 13 H 2.411691 2.425406 3.276252 3.913529 3.859844 14 C 2.688594 3.226211 2.124510 2.515671 2.277932 15 H 2.602527 2.764909 2.199848 2.249365 2.783799 16 H 3.480041 4.088494 2.541387 2.726645 2.362141 6 7 8 9 10 6 C 0.000000 7 H 1.079553 0.000000 8 H 1.084878 1.831743 0.000000 9 C 2.713030 2.746581 3.462715 0.000000 10 H 3.220928 2.869296 4.009593 1.090647 0.000000 11 C 2.093521 2.427814 2.451568 1.388891 2.135993 12 H 2.243510 2.297697 2.333735 2.142520 2.449509 13 H 2.328812 3.042173 2.399073 2.196125 3.132519 14 C 3.320130 3.552943 4.164452 1.380866 2.129691 15 H 3.524894 4.042920 4.221946 2.160053 3.105883 16 H 4.152865 4.213316 5.089705 2.154184 2.471981 11 12 13 14 15 11 C 0.000000 12 H 1.076960 0.000000 13 H 1.088787 1.830590 0.000000 14 C 2.424938 3.386653 2.766298 0.000000 15 H 2.720615 3.787570 2.618155 1.082145 0.000000 16 H 3.406476 4.279624 3.840385 1.079292 1.828451 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 0.827541 0.985356 -0.281795 2 1 0 1.090835 1.222636 -1.314556 3 6 0 -0.331845 1.554553 0.214158 4 1 0 -0.861975 2.321476 -0.330416 5 1 0 -0.643883 1.398540 1.238159 6 6 0 1.628669 0.032596 0.348866 7 1 0 1.533331 -0.263651 1.382590 8 1 0 2.509755 -0.336277 -0.165508 9 6 0 -0.841923 -1.086033 0.275537 10 1 0 -1.050776 -1.504775 1.260700 11 6 0 0.335798 -1.452077 -0.363215 12 1 0 1.029663 -2.117547 0.122114 13 1 0 0.605476 -1.152946 -1.374774 14 6 0 -1.645768 -0.064929 -0.191337 15 1 0 -1.529598 0.350300 -1.183873 16 1 0 -2.517661 0.265454 0.352279 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5390438 4.0454083 2.4801676 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1285501652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996724 -0.018807 0.021635 -0.075622 Ang= -9.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.123428953630 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 1.0059 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 0.016720836 0.008406595 0.023714419 2 1 0.002020617 -0.001691896 0.004143644 3 6 -0.010206237 0.001928941 -0.014604066 4 1 0.000532406 0.002318030 0.000906292 5 1 0.007252852 0.005701007 0.007513770 6 6 -0.007012262 -0.019799195 -0.022993568 7 1 0.005655813 0.002889651 0.005616913 8 1 0.002170991 0.005893970 0.002952129 9 6 -0.004397741 -0.003894275 -0.014982392 10 1 -0.001672012 -0.000241340 -0.002022326 11 6 0.004461386 0.019822244 0.029187915 12 1 -0.013105113 -0.007310476 -0.009059700 13 1 -0.006970074 -0.004971736 -0.012638710 14 6 0.009913307 0.002890373 0.014952426 15 1 -0.004340109 -0.009603108 -0.010707686 16 1 -0.001024659 -0.002338785 -0.001979060 ------------------------------------------------------------------- Cartesian Forces: Max 0.029187915 RMS 0.010341286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014718732 RMS 0.005550497 Search for a saddle point. Step number 3 out of a maximum of 96 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 --- -0.04495 -0.01519 0.00274 0.00589 0.00842 Eigenvalues --- 0.01144 0.01361 0.01723 0.02011 0.02258 Eigenvalues --- 0.02374 0.02417 0.03253 0.04224 0.04376 Eigenvalues --- 0.04866 0.05028 0.06353 0.08059 0.08192 Eigenvalues --- 0.08358 0.09579 0.10854 0.10922 0.11446 Eigenvalues --- 0.13671 0.14732 0.19913 0.22007 0.23283 Eigenvalues --- 0.24081 0.25827 0.26399 0.26455 0.27182 Eigenvalues --- 0.27346 0.28036 0.28431 0.48889 0.51885 Eigenvalues --- 0.65065 0.68210 Eigenvectors required to have negative eigenvalues: R9 D26 D33 D30 R10 1 0.44086 -0.35392 0.21933 0.21632 0.21460 D23 D25 D32 D1 D12 1 -0.20528 -0.18826 0.17798 0.17592 -0.16115 RFO step: Lambda0=3.703300259D-03 Lambda=-4.25339131D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.07603052 RMS(Int)= 0.00548936 Iteration 2 RMS(Cart)= 0.00556368 RMS(Int)= 0.00158043 Iteration 3 RMS(Cart)= 0.00006539 RMS(Int)= 0.00157935 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00157935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06337 0.00152 0.00000 -0.00126 -0.00157 2.06181 R2 2.61448 0.00347 0.00000 0.01227 0.01227 2.62675 R3 2.63703 -0.00534 0.00000 -0.01270 -0.01281 2.62422 R4 4.58335 0.01406 0.00000 0.18166 0.18221 4.76557 R5 2.04035 -0.00094 0.00000 -0.00089 -0.00089 2.03946 R6 2.04430 0.00100 0.00000 0.00365 0.00365 2.04796 R7 2.04006 -0.00027 0.00000 0.00148 0.00128 2.04134 R8 2.05012 -0.00132 0.00000 -0.00495 -0.00491 2.04521 R9 3.95618 0.00089 0.00000 0.01669 0.01679 3.97297 R10 4.23962 0.00149 0.00000 0.09444 0.09408 4.33370 R11 4.34202 0.00433 0.00000 0.12602 0.12658 4.46860 R12 4.41012 -0.00199 0.00000 0.06046 0.05959 4.46971 R13 2.06102 0.00127 0.00000 -0.00332 -0.00332 2.05770 R14 2.62462 0.00714 0.00000 0.00133 0.00133 2.62596 R15 2.60946 0.00793 0.00000 0.02087 0.02087 2.63033 R16 2.03516 0.00166 0.00000 0.00264 0.00288 2.03804 R17 2.05751 -0.00065 0.00000 -0.00640 -0.00609 2.05142 R18 2.04496 0.00175 0.00000 0.00361 0.00361 2.04857 R19 2.03957 0.00008 0.00000 -0.00013 -0.00013 2.03944 A1 2.03950 0.01382 0.00000 0.04889 0.04787 2.08737 A2 2.02350 0.00061 0.00000 0.01219 0.01096 2.03446 A3 2.21427 -0.01472 0.00000 -0.06825 -0.06837 2.14590 A4 1.33088 0.00297 0.00000 0.00783 0.00690 1.33778 A5 2.12102 -0.00034 0.00000 -0.01034 -0.01481 2.10621 A6 2.11964 0.00014 0.00000 -0.01159 -0.01606 2.10358 A7 2.02443 -0.00183 0.00000 -0.00957 -0.01438 2.01006 A8 2.17659 -0.00544 0.00000 -0.02887 -0.02992 2.14667 A9 2.07616 0.00464 0.00000 0.03355 0.03236 2.10852 A10 1.54673 0.00761 0.00000 0.05829 0.05856 1.60529 A11 2.04360 0.00797 0.00000 0.04952 0.04965 2.09326 A12 2.01797 -0.00067 0.00000 -0.01630 -0.01680 2.00117 A13 1.64742 0.00216 0.00000 0.00867 0.00964 1.65706 A14 1.67011 -0.00153 0.00000 -0.00042 -0.00170 1.66842 A15 2.06759 0.00194 0.00000 0.01149 0.01110 2.07870 A16 2.06899 0.00508 0.00000 0.01515 0.01474 2.08373 A17 2.13296 -0.00658 0.00000 -0.03435 -0.03474 2.09822 A18 1.75212 0.00630 0.00000 -0.01603 -0.01651 1.73561 A19 1.53900 0.00059 0.00000 0.02598 0.02570 1.56470 A20 2.09662 0.00361 0.00000 0.02962 0.02920 2.12581 A21 2.17111 -0.00751 0.00000 -0.04722 -0.04720 2.12390 A22 2.01403 0.00352 0.00000 0.01501 0.01424 2.02828 A23 0.81309 -0.00072 0.00000 -0.02323 -0.02297 0.79012 A24 1.46046 0.00000 0.00000 -0.04340 -0.04250 1.41796 A25 1.45195 -0.00068 0.00000 -0.02268 -0.02328 1.42868 A26 1.87087 -0.00241 0.00000 -0.03024 -0.03030 1.84057 A27 2.13099 0.00027 0.00000 -0.00790 -0.01362 2.11737 A28 2.12508 -0.00073 0.00000 -0.01091 -0.01663 2.10845 A29 2.01666 -0.00153 0.00000 -0.00828 -0.01437 2.00229 D1 -1.98844 -0.00402 0.00000 0.03026 0.03399 -1.95445 D2 1.04463 -0.00764 0.00000 -0.04000 -0.03990 1.00473 D3 -0.17233 -0.00315 0.00000 -0.07890 -0.07836 -0.25068 D4 -3.10253 0.00881 0.00000 0.10405 0.10309 -2.99944 D5 3.09131 -0.00047 0.00000 -0.00679 -0.00583 3.08548 D6 0.16111 0.01149 0.00000 0.17616 0.17562 0.33673 D7 3.07412 -0.00091 0.00000 -0.01719 -0.01683 3.05729 D8 0.10928 0.00945 0.00000 0.06576 0.06646 0.17575 D9 -1.56172 0.00684 0.00000 0.03291 0.03213 -1.52958 D10 -1.54315 0.00400 0.00000 0.03175 0.03072 -1.51243 D11 -0.18854 -0.00275 0.00000 -0.08643 -0.08485 -0.27339 D12 3.12980 0.00761 0.00000 -0.00348 -0.00155 3.12825 D13 1.45880 0.00500 0.00000 -0.03632 -0.03588 1.42292 D14 1.47737 0.00216 0.00000 -0.03748 -0.03730 1.44007 D15 -0.00202 0.00342 0.00000 -0.00679 -0.00735 -0.00938 D16 -1.09023 0.00898 0.00000 0.03914 0.03888 -1.05135 D17 1.08558 0.00199 0.00000 -0.00524 -0.00571 1.07987 D18 1.08635 0.00415 0.00000 0.01486 0.01536 1.10170 D19 -3.02103 -0.00283 0.00000 -0.02952 -0.02924 -3.05026 D20 3.11663 0.00359 0.00000 -0.00044 -0.00048 3.11615 D21 -0.99074 -0.00340 0.00000 -0.04482 -0.04507 -1.03581 D22 -1.56773 0.00289 0.00000 -0.01243 -0.01247 -1.58020 D23 -0.02332 0.00717 0.00000 0.03210 0.03182 0.00850 D24 3.05820 -0.00045 0.00000 -0.02178 -0.02158 3.03662 D25 1.39442 0.00626 0.00000 -0.06092 -0.06088 1.33354 D26 2.93883 0.01054 0.00000 -0.01639 -0.01659 2.92224 D27 -0.26283 0.00293 0.00000 -0.07027 -0.06999 -0.33283 D28 -3.07369 0.01434 0.00000 0.17772 0.17682 -2.89687 D29 -0.09392 -0.00115 0.00000 -0.03113 -0.03026 -0.12419 D30 0.24748 0.01127 0.00000 0.22661 0.22574 0.47323 D31 -3.05594 -0.00421 0.00000 0.01776 0.01866 -3.03727 D32 -1.30743 -0.00794 0.00000 -0.00873 -0.00977 -1.31720 D33 -2.12617 -0.00724 0.00000 0.01118 0.00976 -2.11641 D34 1.88902 -0.00061 0.00000 0.04263 0.04296 1.93199 D35 1.07029 0.00009 0.00000 0.06254 0.06249 1.13278 D36 -0.54351 0.00137 0.00000 0.02936 0.02927 -0.51424 D37 1.22546 0.00865 0.00000 0.02287 0.02131 1.24676 D38 -1.97365 0.00138 0.00000 -0.02812 -0.02865 -2.00230 Item Value Threshold Converged? Maximum Force 0.014719 0.000450 NO RMS Force 0.005550 0.000300 NO Maximum Displacement 0.258210 0.001800 NO RMS Displacement 0.074259 0.001200 NO Predicted change in Energy=-1.835708D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.229571 -0.628334 0.462250 2 1 0 0.252009 -1.557498 1.033707 3 6 0 1.218613 -0.379105 -0.482113 4 1 0 2.123431 -0.967091 -0.500126 5 1 0 1.288663 0.589367 -0.963391 6 6 0 -0.922579 0.139370 0.569976 7 1 0 -1.026544 1.111806 0.111222 8 1 0 -1.676515 -0.093363 1.310752 9 6 0 -0.951156 -0.624339 -2.023416 10 1 0 -1.108938 0.257318 -2.642661 11 6 0 -1.851356 -0.902774 -1.002098 12 1 0 -2.706296 -0.273764 -0.810923 13 1 0 -1.790517 -1.818444 -0.422184 14 6 0 0.269066 -1.291369 -2.082923 15 1 0 0.389710 -2.283834 -1.663835 16 1 0 1.014295 -1.016239 -2.813445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091060 0.000000 3 C 1.390014 2.149568 0.000000 4 H 2.151192 2.490671 1.079235 0.000000 5 H 2.153351 3.109997 1.083731 1.825928 0.000000 6 C 1.388677 2.115198 2.441395 3.412851 2.728242 7 H 2.174657 3.100139 2.759636 3.823336 2.605363 8 H 2.153906 2.437139 3.417276 4.299100 3.798700 9 C 2.751848 3.415317 2.672761 3.448329 2.759261 10 H 3.495204 4.319886 3.238903 4.066675 2.945962 11 C 2.559275 2.999551 3.157423 4.006874 3.476737 12 H 3.219628 3.715131 3.940066 4.889127 4.089980 13 H 2.505861 2.521829 3.336188 4.006228 3.946113 14 C 2.630414 3.128018 2.072790 2.459486 2.414559 15 H 2.699363 2.797009 2.389883 2.468566 3.090958 16 H 3.390640 3.959119 2.425447 2.565939 2.464943 6 7 8 9 10 6 C 0.000000 7 H 1.080230 0.000000 8 H 1.082281 1.820375 0.000000 9 C 2.703655 2.752556 3.453224 0.000000 10 H 3.220199 2.884581 4.009313 1.088888 0.000000 11 C 2.102405 2.445062 2.456621 1.389596 2.142065 12 H 2.293297 2.364683 2.365269 2.161842 2.487743 13 H 2.360240 3.074824 2.447849 2.166647 3.115101 14 C 3.241127 3.502589 4.091152 1.391909 2.147238 15 H 3.547384 4.084970 4.232684 2.163595 3.108296 16 H 4.066258 4.152984 5.010105 2.154235 2.481780 11 12 13 14 15 11 C 0.000000 12 H 1.078483 0.000000 13 H 1.085565 1.837336 0.000000 14 C 2.411509 3.392091 2.697729 0.000000 15 H 2.714332 3.788548 2.551799 1.084056 0.000000 16 H 3.392021 4.290007 3.772086 1.079225 1.821677 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 0.875767 0.961457 -0.324523 2 1 0 1.107144 1.148109 -1.374303 3 6 0 -0.244315 1.553462 0.247390 4 1 0 -0.753122 2.364620 -0.250491 5 1 0 -0.417253 1.487191 1.315180 6 6 0 1.604463 -0.040050 0.303497 7 1 0 1.514807 -0.260176 1.357254 8 1 0 2.464512 -0.485648 -0.179297 9 6 0 -0.909686 -1.034422 0.308951 10 1 0 -1.148911 -1.366466 1.318009 11 6 0 0.238609 -1.517174 -0.306959 12 1 0 0.895282 -2.217671 0.184170 13 1 0 0.467685 -1.291108 -1.343719 14 6 0 -1.590782 0.052250 -0.232033 15 1 0 -1.548102 0.272754 -1.292567 16 1 0 -2.426374 0.495265 0.287824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5044127 4.0890910 2.5037941 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.0951948642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999484 0.010144 -0.003972 0.030201 Ang= 3.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.111270885434 A.U. after 16 cycles NFock= 15 Conv=0.18D-08 -V/T= 1.0053 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 -0.002100705 0.007894732 0.020784493 2 1 0.004481255 -0.000604963 0.002218291 3 6 -0.007770760 -0.010912578 -0.024524496 4 1 0.001780229 0.001283862 0.000334211 5 1 0.003287006 0.000882861 0.002481119 6 6 -0.001405416 -0.011796402 -0.009872552 7 1 0.002709365 0.002085536 0.003324369 8 1 0.001685415 0.002925980 0.002175578 9 6 -0.013923728 -0.000763779 -0.000525347 10 1 -0.000590260 -0.000430151 -0.001676911 11 6 0.008792516 0.014435711 0.011039588 12 1 -0.008766068 -0.006398230 -0.008326820 13 1 -0.006895299 -0.003038093 -0.006872011 14 6 0.020308766 0.008627074 0.017283204 15 1 -0.000936256 -0.001467681 -0.003599784 16 1 -0.000656061 -0.002723879 -0.004242931 ------------------------------------------------------------------- Cartesian Forces: Max 0.024524496 RMS 0.008328355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013878652 RMS 0.004697501 Search for a saddle point. Step number 4 out of a maximum of 96 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 --- -0.08400 -0.00091 0.00315 0.00591 0.00889 Eigenvalues --- 0.01141 0.01357 0.01729 0.02006 0.02281 Eigenvalues --- 0.02407 0.02553 0.03283 0.04224 0.04330 Eigenvalues --- 0.04853 0.05099 0.06583 0.08050 0.08322 Eigenvalues --- 0.08416 0.09813 0.10858 0.10931 0.11519 Eigenvalues --- 0.14254 0.18908 0.21804 0.22246 0.23435 Eigenvalues --- 0.24498 0.26349 0.26455 0.27118 0.27322 Eigenvalues --- 0.27348 0.28103 0.28437 0.49228 0.51914 Eigenvalues --- 0.65105 0.68203 Eigenvectors required to have negative eigenvalues: D30 D26 D25 R10 D6 1 0.34590 -0.29016 -0.24310 0.24221 0.23206 R9 R11 D1 D33 D28 1 0.23004 0.20939 0.19288 0.18984 0.18046 RFO step: Lambda0=7.714207070D-03 Lambda=-1.99587727D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.03150856 RMS(Int)= 0.00310423 Iteration 2 RMS(Cart)= 0.00474570 RMS(Int)= 0.00082177 Iteration 3 RMS(Cart)= 0.00000478 RMS(Int)= 0.00082175 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06181 0.00135 0.00000 -0.00402 -0.00389 2.05791 R2 2.62675 0.01126 0.00000 -0.00182 -0.00182 2.62492 R3 2.62422 0.00036 0.00000 0.02423 0.02450 2.64872 R4 4.76557 -0.00269 0.00000 0.04376 0.04383 4.80940 R5 2.03946 0.00079 0.00000 0.00316 0.00316 2.04261 R6 2.04796 -0.00010 0.00000 0.00154 0.00154 2.04950 R7 2.04134 -0.00160 0.00000 -0.00039 -0.00105 2.04029 R8 2.04521 0.00126 0.00000 -0.00026 -0.00069 2.04453 R9 3.97297 -0.01107 0.00000 -0.23650 -0.23624 3.73673 R10 4.33370 0.00196 0.00000 -0.03846 -0.03940 4.29431 R11 4.46860 0.00201 0.00000 -0.03025 -0.02968 4.43892 R12 4.46971 0.00601 0.00000 0.00591 0.00589 4.47560 R13 2.05770 0.00069 0.00000 -0.00129 -0.00129 2.05641 R14 2.62596 -0.00195 0.00000 0.02280 0.02280 2.64876 R15 2.63033 0.01388 0.00000 0.00514 0.00514 2.63546 R16 2.03804 -0.00186 0.00000 -0.00202 -0.00114 2.03690 R17 2.05142 -0.00117 0.00000 0.00149 0.00135 2.05277 R18 2.04857 -0.00015 0.00000 -0.00041 -0.00041 2.04816 R19 2.03944 0.00172 0.00000 0.00321 0.00321 2.04265 A1 2.08737 -0.00088 0.00000 0.01216 0.01150 2.09887 A2 2.03446 0.00368 0.00000 0.01230 0.01297 2.04743 A3 2.14590 -0.00347 0.00000 -0.02963 -0.03009 2.11581 A4 1.33778 -0.00562 0.00000 -0.04221 -0.04173 1.29605 A5 2.10621 0.00027 0.00000 0.00229 0.00228 2.10849 A6 2.10358 0.00026 0.00000 0.00358 0.00356 2.10714 A7 2.01006 -0.00193 0.00000 -0.01005 -0.01007 1.99999 A8 2.14667 0.00231 0.00000 -0.01221 -0.01370 2.13297 A9 2.10852 -0.00008 0.00000 -0.00679 -0.00875 2.09977 A10 1.60529 -0.00288 0.00000 0.05485 0.05566 1.66095 A11 2.09326 -0.00343 0.00000 0.06250 0.06147 2.15472 A12 2.00117 -0.00213 0.00000 -0.00310 -0.00436 1.99682 A13 1.65706 -0.00116 0.00000 0.00389 0.00392 1.66098 A14 1.66842 0.00394 0.00000 0.02897 0.02878 1.69720 A15 2.07870 0.00111 0.00000 0.00307 0.00300 2.08170 A16 2.08373 -0.00138 0.00000 0.00060 0.00054 2.08426 A17 2.09822 -0.00076 0.00000 0.00046 0.00040 2.09861 A18 1.73561 -0.00876 0.00000 0.01146 0.01106 1.74667 A19 1.56470 0.00237 0.00000 0.01484 0.01419 1.57889 A20 2.12581 0.00210 0.00000 -0.00125 -0.00488 2.12094 A21 2.12390 0.00043 0.00000 -0.01622 -0.01715 2.10675 A22 2.02828 -0.00254 0.00000 0.00480 0.00153 2.02981 A23 0.79012 -0.00139 0.00000 0.00131 0.00066 0.79077 A24 1.41796 -0.00722 0.00000 -0.09134 -0.09032 1.32764 A25 1.42868 -0.00374 0.00000 -0.08594 -0.08528 1.34340 A26 1.84057 -0.00036 0.00000 -0.01369 -0.01396 1.82661 A27 2.11737 -0.00057 0.00000 -0.00316 -0.00338 2.11399 A28 2.10845 -0.00078 0.00000 -0.00642 -0.00664 2.10180 A29 2.00229 -0.00090 0.00000 -0.00254 -0.00278 1.99951 D1 -1.95445 0.00812 0.00000 -0.01397 -0.01314 -1.96759 D2 1.00473 0.00381 0.00000 -0.04739 -0.04718 0.95756 D3 -0.25068 -0.00319 0.00000 0.00700 0.00712 -0.24356 D4 -2.99944 0.00140 0.00000 0.02163 0.02174 -2.97770 D5 3.08548 0.00061 0.00000 0.03771 0.03760 3.12308 D6 0.33673 0.00521 0.00000 0.05233 0.05221 0.38894 D7 3.05729 -0.00227 0.00000 -0.05919 -0.05877 2.99852 D8 0.17575 -0.00242 0.00000 0.04654 0.04655 0.22230 D9 -1.52958 -0.00528 0.00000 -0.01983 -0.01972 -1.54930 D10 -1.51243 -0.00272 0.00000 -0.01832 -0.01855 -1.53098 D11 -0.27339 -0.00641 0.00000 -0.08887 -0.08835 -0.36174 D12 3.12825 -0.00656 0.00000 0.01687 0.01697 -3.13796 D13 1.42292 -0.00942 0.00000 -0.04951 -0.04930 1.37362 D14 1.44007 -0.00686 0.00000 -0.04800 -0.04813 1.39194 D15 -0.00938 -0.00157 0.00000 -0.01885 -0.01972 -0.02910 D16 -1.05135 -0.00182 0.00000 0.01164 0.01279 -1.03857 D17 1.07987 -0.00178 0.00000 -0.00090 -0.00065 1.07922 D18 1.10170 0.00003 0.00000 0.00663 0.00758 1.10928 D19 -3.05026 0.00007 0.00000 -0.00591 -0.00585 -3.05611 D20 3.11615 -0.00174 0.00000 0.00819 0.00816 3.12431 D21 -1.03581 -0.00170 0.00000 -0.00436 -0.00527 -1.04109 D22 -1.58020 -0.00474 0.00000 -0.02596 -0.02683 -1.60703 D23 0.00850 -0.00185 0.00000 0.09028 0.09042 0.09891 D24 3.03662 -0.00211 0.00000 -0.04733 -0.04662 2.99000 D25 1.33354 -0.01000 0.00000 -0.00533 -0.00619 1.32735 D26 2.92224 -0.00711 0.00000 0.11091 0.11106 3.03330 D27 -0.33283 -0.00737 0.00000 -0.02671 -0.02598 -0.35880 D28 -2.89687 0.00089 0.00000 0.00437 0.00433 -2.89254 D29 -0.12419 -0.00653 0.00000 -0.03528 -0.03525 -0.15943 D30 0.47323 0.00584 0.00000 -0.01663 -0.01666 0.45657 D31 -3.03727 -0.00158 0.00000 -0.05628 -0.05624 -3.09351 D32 -1.31720 0.00689 0.00000 -0.05978 -0.05875 -1.37595 D33 -2.11641 0.00766 0.00000 -0.07216 -0.07387 -2.19028 D34 1.93199 0.00697 0.00000 0.07199 0.07370 2.00569 D35 1.13278 0.00774 0.00000 0.05962 0.05858 1.19136 D36 -0.51424 -0.00067 0.00000 -0.00261 -0.00152 -0.51576 D37 1.24676 -0.00947 0.00000 0.01840 0.01813 1.26489 D38 -2.00230 -0.00944 0.00000 -0.11222 -0.11237 -2.11466 Item Value Threshold Converged? Maximum Force 0.013879 0.000450 NO RMS Force 0.004698 0.000300 NO Maximum Displacement 0.090578 0.001800 NO RMS Displacement 0.033868 0.001200 NO Predicted change in Energy=-5.850045D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237962 -0.649087 0.466101 2 1 0 0.285089 -1.564395 1.054242 3 6 0 1.202893 -0.386091 -0.497850 4 1 0 2.122368 -0.953444 -0.529951 5 1 0 1.253803 0.583590 -0.980935 6 6 0 -0.947737 0.095691 0.529499 7 1 0 -1.036031 1.075963 0.085692 8 1 0 -1.687861 -0.119696 1.288690 9 6 0 -0.926458 -0.591578 -1.994753 10 1 0 -1.079378 0.279919 -2.628233 11 6 0 -1.834898 -0.854842 -0.960305 12 1 0 -2.729718 -0.267526 -0.833086 13 1 0 -1.788162 -1.787234 -0.404910 14 6 0 0.283956 -1.281323 -2.059066 15 1 0 0.389842 -2.268704 -1.624809 16 1 0 1.005790 -1.049532 -2.829535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089000 0.000000 3 C 1.389050 2.154009 0.000000 4 H 2.153077 2.501704 1.080905 0.000000 5 H 2.155305 3.113550 1.084548 1.822160 0.000000 6 C 1.401640 2.133331 2.431618 3.413014 2.714080 7 H 2.177972 3.107239 2.736951 3.804338 2.573609 8 H 2.160023 2.456553 3.408687 4.303538 3.781428 9 C 2.723046 3.422073 2.610953 3.401754 2.676262 10 H 3.489031 4.338650 3.192312 4.021834 2.872201 11 C 2.524622 3.009354 3.108338 3.981819 3.407284 12 H 3.261993 3.785887 3.948654 4.909696 4.076113 13 H 2.481777 2.545025 3.304277 4.000386 3.899508 14 C 2.603518 3.126150 2.020713 2.413598 2.362387 15 H 2.649176 2.772064 2.339940 2.435214 3.049030 16 H 3.407511 3.983493 2.432233 2.558137 2.479097 6 7 8 9 10 6 C 0.000000 7 H 1.079673 0.000000 8 H 1.081918 1.817054 0.000000 9 C 2.616225 2.668510 3.403440 0.000000 10 H 3.165839 2.828596 3.983997 1.088204 0.000000 11 C 1.977393 2.336730 2.370662 1.401661 2.154176 12 H 2.272449 2.348977 2.368387 2.169384 2.499173 13 H 2.263811 3.000714 2.378870 2.167886 3.117476 14 C 3.180236 3.449514 4.055232 1.394627 2.149443 15 H 3.467063 4.018174 4.174154 2.163852 3.108206 16 H 4.051038 4.145517 5.008006 2.154104 2.481106 11 12 13 14 15 11 C 0.000000 12 H 1.077881 0.000000 13 H 1.086279 1.838307 0.000000 14 C 2.424604 3.407791 2.699231 0.000000 15 H 2.718463 3.789880 2.542375 1.083842 0.000000 16 H 3.406088 4.307129 3.772158 1.080923 1.821301 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 0.468715 1.219622 -0.309232 2 1 0 0.626978 1.535079 -1.339455 3 6 0 -0.788487 1.329562 0.271127 4 1 0 -1.562843 1.923320 -0.193823 5 1 0 -0.924739 1.162599 1.334049 6 6 0 1.485999 0.470030 0.297265 7 1 0 1.472747 0.227027 1.349153 8 1 0 2.460907 0.397181 -0.166193 9 6 0 -0.474500 -1.262331 0.295118 10 1 0 -0.604961 -1.691351 1.286636 11 6 0 0.794649 -1.283854 -0.299401 12 1 0 1.624464 -1.794155 0.161930 13 1 0 0.925921 -0.992326 -1.337564 14 6 0 -1.495394 -0.488528 -0.256235 15 1 0 -1.502331 -0.239624 -1.311086 16 1 0 -2.462035 -0.434756 0.224501 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5187169 4.2753672 2.5712634 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8630681368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983399 -0.009072 0.005348 -0.181148 Ang= -20.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.106152342016 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 1.0050 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 0.006608620 0.008528997 0.015115716 2 1 0.003726500 0.000278514 0.002059196 3 6 -0.003823436 -0.007901379 -0.010844976 4 1 0.001830875 0.001320304 0.001021260 5 1 0.003355887 0.001549120 0.002771007 6 6 -0.008277364 -0.014217241 -0.015190695 7 1 0.003676517 0.005213405 0.004862223 8 1 0.001551567 0.003218603 0.004326478 9 6 -0.005374469 -0.007412707 -0.009103282 10 1 -0.000795447 -0.000546576 -0.000823783 11 6 0.011896966 0.016407995 0.019480639 12 1 -0.008315746 -0.005536715 -0.007990451 13 1 -0.008884470 -0.005825426 -0.008475152 14 6 0.003884648 0.009119017 0.008645206 15 1 -0.000939230 -0.002401221 -0.003920866 16 1 -0.000121415 -0.001794690 -0.001932521 ------------------------------------------------------------------- Cartesian Forces: Max 0.019480639 RMS 0.007488008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005504918 RMS 0.002268179 Search for a saddle point. Step number 5 out of a maximum of 96 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 --- -0.10391 -0.00069 0.00307 0.00595 0.00874 Eigenvalues --- 0.01137 0.01429 0.01732 0.02005 0.02281 Eigenvalues --- 0.02515 0.02528 0.03533 0.04265 0.04314 Eigenvalues --- 0.04806 0.05143 0.06436 0.07943 0.08318 Eigenvalues --- 0.08420 0.09761 0.10866 0.10928 0.11567 Eigenvalues --- 0.14220 0.18829 0.21898 0.22441 0.23532 Eigenvalues --- 0.24297 0.26380 0.26455 0.27157 0.27342 Eigenvalues --- 0.27629 0.28277 0.29996 0.49149 0.51971 Eigenvalues --- 0.65060 0.68231 Eigenvectors required to have negative eigenvalues: D26 R9 D30 R10 D33 1 -0.33144 0.32441 0.30375 0.23836 0.23319 D25 D1 R11 D32 D12 1 -0.22268 0.19387 0.18421 0.18412 -0.16668 RFO step: Lambda0=3.590659522D-05 Lambda=-1.75592025D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.501 Iteration 1 RMS(Cart)= 0.04426778 RMS(Int)= 0.00221787 Iteration 2 RMS(Cart)= 0.00307209 RMS(Int)= 0.00141499 Iteration 3 RMS(Cart)= 0.00000605 RMS(Int)= 0.00141498 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00141498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05791 -0.00043 0.00000 -0.00220 -0.00212 2.05579 R2 2.62492 0.00489 0.00000 0.01357 0.01357 2.63850 R3 2.64872 0.00398 0.00000 0.01175 0.01197 2.66069 R4 4.80940 0.00550 0.00000 0.13791 0.13763 4.94703 R5 2.04261 0.00083 0.00000 0.00532 0.00532 2.04793 R6 2.04950 0.00031 0.00000 0.00358 0.00358 2.05308 R7 2.04029 0.00182 0.00000 0.00788 0.00767 2.04796 R8 2.04453 0.00084 0.00000 0.00723 0.00711 2.05164 R9 3.73673 -0.00414 0.00000 -0.16474 -0.16506 3.57167 R10 4.29431 0.00099 0.00000 -0.00484 -0.00529 4.28902 R11 4.43892 0.00335 0.00000 0.08029 0.08051 4.51944 R12 4.47560 0.00237 0.00000 0.06847 0.06926 4.54487 R13 2.05641 0.00015 0.00000 -0.00016 -0.00016 2.05625 R14 2.64876 0.00253 0.00000 0.00979 0.00979 2.65854 R15 2.63546 -0.00011 0.00000 0.00494 0.00494 2.64041 R16 2.03690 -0.00031 0.00000 0.00507 0.00503 2.04193 R17 2.05277 0.00166 0.00000 0.00177 0.00171 2.05448 R18 2.04816 0.00052 0.00000 0.00538 0.00538 2.05355 R19 2.04265 0.00091 0.00000 0.00540 0.00540 2.04805 A1 2.09887 -0.00316 0.00000 -0.01788 -0.01827 2.08060 A2 2.04743 -0.00108 0.00000 0.00243 0.00241 2.04984 A3 2.11581 0.00382 0.00000 0.00595 0.00530 2.12111 A4 1.29605 -0.00008 0.00000 -0.02674 -0.02678 1.26927 A5 2.10849 -0.00039 0.00000 -0.01628 -0.01838 2.09010 A6 2.10714 -0.00001 0.00000 -0.01255 -0.01465 2.09249 A7 1.99999 -0.00141 0.00000 -0.01309 -0.01548 1.98451 A8 2.13297 0.00073 0.00000 -0.01493 -0.01877 2.11420 A9 2.09977 -0.00116 0.00000 -0.02012 -0.02348 2.07629 A10 1.66095 0.00307 0.00000 0.05275 0.05374 1.71469 A11 2.15472 0.00279 0.00000 0.05360 0.05290 2.20763 A12 1.99682 -0.00133 0.00000 -0.01358 -0.01733 1.97949 A13 1.66098 0.00047 0.00000 0.04281 0.04283 1.70381 A14 1.69720 0.00145 0.00000 0.04380 0.04355 1.74075 A15 2.08170 -0.00166 0.00000 -0.00924 -0.00938 2.07233 A16 2.08426 -0.00140 0.00000 -0.00572 -0.00586 2.07840 A17 2.09861 0.00281 0.00000 0.00927 0.00913 2.10775 A18 1.74667 0.00104 0.00000 0.02805 0.02883 1.77550 A19 1.57889 0.00030 0.00000 0.05252 0.05243 1.63131 A20 2.12094 -0.00104 0.00000 -0.03298 -0.03760 2.08334 A21 2.10675 0.00160 0.00000 0.00739 0.00312 2.10987 A22 2.02981 -0.00157 0.00000 -0.01252 -0.01822 2.01159 A23 0.79077 -0.00035 0.00000 -0.01447 -0.01541 0.77537 A24 1.32764 -0.00242 0.00000 -0.07111 -0.07102 1.25662 A25 1.34340 -0.00142 0.00000 -0.06621 -0.06671 1.27669 A26 1.82661 -0.00028 0.00000 -0.05444 -0.05457 1.77204 A27 2.11399 -0.00048 0.00000 -0.01617 -0.01837 2.09562 A28 2.10180 -0.00019 0.00000 -0.01128 -0.01348 2.08832 A29 1.99951 -0.00125 0.00000 -0.01579 -0.01830 1.98121 D1 -1.96759 -0.00054 0.00000 0.02142 0.02072 -1.94688 D2 0.95756 -0.00216 0.00000 -0.02583 -0.02618 0.93138 D3 -0.24356 -0.00295 0.00000 -0.04807 -0.04740 -0.29096 D4 -2.97770 0.00262 0.00000 0.07570 0.07536 -2.90233 D5 3.12308 -0.00061 0.00000 0.00167 0.00200 3.12508 D6 0.38894 0.00497 0.00000 0.12543 0.12477 0.51371 D7 2.99852 -0.00264 0.00000 -0.10119 -0.10012 2.89841 D8 0.22230 0.00344 0.00000 0.06141 0.06022 0.28251 D9 -1.54930 0.00008 0.00000 -0.01835 -0.01811 -1.56741 D10 -1.53098 0.00147 0.00000 -0.01204 -0.01195 -1.54293 D11 -0.36174 -0.00520 0.00000 -0.15206 -0.15127 -0.51301 D12 -3.13796 0.00088 0.00000 0.01053 0.00906 -3.12890 D13 1.37362 -0.00248 0.00000 -0.06923 -0.06926 1.30436 D14 1.39194 -0.00109 0.00000 -0.06292 -0.06310 1.32884 D15 -0.02910 -0.00259 0.00000 -0.04789 -0.04777 -0.07687 D16 -1.03857 -0.00271 0.00000 -0.02243 -0.02173 -1.06030 D17 1.07922 -0.00089 0.00000 -0.00039 -0.00086 1.07836 D18 1.10928 -0.00138 0.00000 -0.02170 -0.02062 1.08867 D19 -3.05611 0.00045 0.00000 0.00034 0.00025 -3.05586 D20 3.12431 -0.00241 0.00000 -0.02065 -0.02061 3.10370 D21 -1.04109 -0.00059 0.00000 0.00139 0.00026 -1.04083 D22 -1.60703 -0.00146 0.00000 -0.01579 -0.01538 -1.62241 D23 0.09891 0.00219 0.00000 0.08700 0.08657 0.18548 D24 2.99000 -0.00285 0.00000 -0.09742 -0.09746 2.89254 D25 1.32735 -0.00297 0.00000 -0.04776 -0.04731 1.28004 D26 3.03330 0.00067 0.00000 0.05503 0.05464 3.08793 D27 -0.35880 -0.00437 0.00000 -0.12939 -0.12940 -0.48820 D28 -2.89254 0.00310 0.00000 0.06873 0.06820 -2.82434 D29 -0.15943 -0.00271 0.00000 -0.05914 -0.05863 -0.21806 D30 0.45657 0.00465 0.00000 0.10116 0.10065 0.55721 D31 -3.09351 -0.00117 0.00000 -0.02672 -0.02618 -3.11969 D32 -1.37595 -0.00219 0.00000 -0.07491 -0.07262 -1.44857 D33 -2.19028 -0.00221 0.00000 -0.07406 -0.07285 -2.26312 D34 2.00569 0.00221 0.00000 0.09890 0.09828 2.10397 D35 1.19136 0.00219 0.00000 0.09975 0.09805 1.28941 D36 -0.51576 0.00129 0.00000 0.02487 0.02489 -0.49087 D37 1.26489 0.00290 0.00000 0.09069 0.09212 1.35701 D38 -2.11466 -0.00184 0.00000 -0.08753 -0.08764 -2.20230 Item Value Threshold Converged? Maximum Force 0.005505 0.000450 NO RMS Force 0.002268 0.000300 NO Maximum Displacement 0.144390 0.001800 NO RMS Displacement 0.045207 0.001200 NO Predicted change in Energy=-9.128897D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.245851 -0.636603 0.494063 2 1 0 0.305329 -1.521107 1.124609 3 6 0 1.213391 -0.436863 -0.492565 4 1 0 2.143755 -0.991253 -0.453543 5 1 0 1.302453 0.532407 -0.975207 6 6 0 -0.967492 0.077668 0.490786 7 1 0 -1.029325 1.075265 0.071913 8 1 0 -1.685487 -0.102040 1.285075 9 6 0 -0.943482 -0.590870 -1.996176 10 1 0 -1.137286 0.263783 -2.641165 11 6 0 -1.819270 -0.841507 -0.924086 12 1 0 -2.750677 -0.297230 -0.862362 13 1 0 -1.803688 -1.794946 -0.401896 14 6 0 0.296388 -1.230747 -2.070803 15 1 0 0.415439 -2.235327 -1.673889 16 1 0 0.965558 -1.008920 -2.893960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087876 0.000000 3 C 1.396232 2.148352 0.000000 4 H 2.150760 2.480145 1.083719 0.000000 5 H 2.154471 3.101678 1.086443 1.816992 0.000000 6 C 1.407975 2.139599 2.447033 3.422602 2.740177 7 H 2.175954 3.103324 2.763140 3.822962 2.613110 8 H 2.154420 2.450071 3.416959 4.298440 3.799892 9 C 2.760054 3.487718 2.633756 3.474343 2.710785 10 H 3.543081 4.409992 3.260839 4.138362 2.966464 11 C 2.513535 3.028684 3.089819 3.993670 3.411071 12 H 3.306697 3.845140 3.983728 4.960269 4.138708 13 H 2.518951 2.617853 3.309891 4.028759 3.923439 14 C 2.633268 3.208590 1.990473 2.466912 2.306775 15 H 2.699017 2.890299 2.294935 2.454393 2.989197 16 H 3.483575 4.104527 2.481001 2.709999 2.484110 6 7 8 9 10 6 C 0.000000 7 H 1.083733 0.000000 8 H 1.085683 1.813382 0.000000 9 C 2.575365 2.657135 3.399431 0.000000 10 H 3.142068 2.833894 3.981169 1.088119 0.000000 11 C 1.890045 2.300009 2.333474 1.406840 2.152935 12 H 2.269650 2.391582 2.405039 2.153535 2.466152 13 H 2.236691 3.010356 2.392858 2.175198 3.113966 14 C 3.141828 3.415617 4.057552 1.397244 2.148105 15 H 3.456625 4.011880 4.209545 2.157492 3.097116 16 H 4.046463 4.137607 5.031382 2.150632 2.470958 11 12 13 14 15 11 C 0.000000 12 H 1.080540 0.000000 13 H 1.087186 1.830839 0.000000 14 C 2.437720 3.408283 2.741148 0.000000 15 H 2.738404 3.799880 2.595462 1.086690 0.000000 16 H 3.415215 4.294683 3.807485 1.083781 1.815290 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 0.387361 1.284517 -0.271752 2 1 0 0.554405 1.677558 -1.272296 3 6 0 -0.910496 1.259142 0.242434 4 1 0 -1.684304 1.860159 -0.220650 5 1 0 -1.069435 1.083995 1.302821 6 6 0 1.425572 0.533975 0.312372 7 1 0 1.423833 0.304743 1.371582 8 1 0 2.422027 0.593921 -0.114466 9 6 0 -0.364088 -1.317242 0.261234 10 1 0 -0.450095 -1.816037 1.224463 11 6 0 0.911493 -1.173393 -0.314438 12 1 0 1.749409 -1.703743 0.114741 13 1 0 1.024056 -0.896339 -1.359685 14 6 0 -1.455376 -0.596090 -0.230011 15 1 0 -1.510943 -0.344319 -1.285671 16 1 0 -2.425741 -0.705393 0.240123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5095268 4.3201684 2.5589583 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8112997415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999148 -0.009124 0.003754 -0.040072 Ang= -4.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.988008827225E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 1.0047 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 0.015622830 0.001173213 0.000496822 2 1 0.002585642 0.000229980 0.002530918 3 6 -0.006323571 0.002004517 0.003459535 4 1 -0.001037698 -0.000627109 -0.002382302 5 1 0.002679703 0.000911841 0.001499269 6 6 -0.013969777 -0.011174425 -0.017403693 7 1 0.003182107 0.004325874 0.004129671 8 1 0.001019657 0.003015774 0.003406437 9 6 0.009205849 -0.005518571 -0.010521825 10 1 -0.000682885 -0.000231791 -0.000766281 11 6 0.008132916 0.016233266 0.026201192 12 1 -0.007664564 -0.004578769 -0.005308324 13 1 -0.006834426 -0.005775482 -0.007906999 14 6 -0.007503696 0.000670517 0.002971580 15 1 0.000124899 -0.001294549 -0.002504448 16 1 0.001463016 0.000635713 0.002098449 ------------------------------------------------------------------- Cartesian Forces: Max 0.026201192 RMS 0.007355438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007247693 RMS 0.002592330 Search for a saddle point. Step number 6 out of a maximum of 96 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 --- -0.10500 -0.00080 0.00357 0.00602 0.00857 Eigenvalues --- 0.01131 0.01541 0.01724 0.01991 0.02274 Eigenvalues --- 0.02499 0.02577 0.03588 0.04178 0.04243 Eigenvalues --- 0.04748 0.05547 0.06175 0.07813 0.08329 Eigenvalues --- 0.08459 0.09622 0.10865 0.10926 0.11524 Eigenvalues --- 0.14180 0.19356 0.21856 0.22424 0.23521 Eigenvalues --- 0.24384 0.26382 0.26457 0.27147 0.27340 Eigenvalues --- 0.27597 0.28351 0.30019 0.49093 0.51966 Eigenvalues --- 0.65039 0.68230 Eigenvectors required to have negative eigenvalues: R9 D26 D30 D33 R10 1 0.37041 -0.33780 0.26687 0.24714 0.23638 D25 D32 D1 D23 D37 1 -0.20693 0.19837 0.18446 -0.18417 -0.16874 RFO step: Lambda0=9.570899197D-04 Lambda=-1.49605844D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.07215301 RMS(Int)= 0.00237460 Iteration 2 RMS(Cart)= 0.00288349 RMS(Int)= 0.00092870 Iteration 3 RMS(Cart)= 0.00000731 RMS(Int)= 0.00092868 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05579 0.00072 0.00000 -0.00114 -0.00144 2.05435 R2 2.63850 -0.00474 0.00000 0.00431 0.00431 2.64281 R3 2.66069 0.00585 0.00000 0.00891 0.00851 2.66920 R4 4.94703 0.00471 0.00000 0.16822 0.16900 5.11603 R5 2.04793 -0.00066 0.00000 0.00168 0.00168 2.04961 R6 2.05308 0.00037 0.00000 0.00573 0.00573 2.05881 R7 2.04796 0.00121 0.00000 0.00986 0.01014 2.05810 R8 2.05164 0.00162 0.00000 0.00217 0.00171 2.05335 R9 3.57167 -0.00573 0.00000 -0.08785 -0.08830 3.48336 R10 4.28902 -0.00154 0.00000 0.03163 0.03080 4.31981 R11 4.51944 0.00274 0.00000 0.12474 0.12485 4.64428 R12 4.54487 0.00011 0.00000 0.07396 0.07432 4.61919 R13 2.05625 0.00039 0.00000 -0.00426 -0.00426 2.05199 R14 2.65854 0.00725 0.00000 0.01188 0.01188 2.67042 R15 2.64041 -0.00539 0.00000 0.00665 0.00665 2.64706 R16 2.04193 0.00301 0.00000 0.00820 0.00860 2.05053 R17 2.05448 0.00152 0.00000 0.00421 0.00435 2.05883 R18 2.05355 0.00030 0.00000 0.00448 0.00448 2.05802 R19 2.04805 -0.00056 0.00000 0.00157 0.00157 2.04962 A1 2.08060 0.00455 0.00000 0.01703 0.01658 2.09717 A2 2.04984 -0.00033 0.00000 0.00910 0.00869 2.05853 A3 2.12111 -0.00450 0.00000 -0.03528 -0.03517 2.08594 A4 1.26927 0.00076 0.00000 -0.00775 -0.00823 1.26104 A5 2.09010 0.00142 0.00000 0.00799 0.00764 2.09775 A6 2.09249 0.00036 0.00000 -0.00646 -0.00681 2.08568 A7 1.98451 -0.00161 0.00000 -0.02646 -0.02687 1.95764 A8 2.11420 -0.00263 0.00000 -0.03588 -0.03794 2.07626 A9 2.07629 0.00136 0.00000 0.00019 -0.00167 2.07462 A10 1.71469 0.00106 0.00000 0.03598 0.03609 1.75078 A11 2.20763 0.00204 0.00000 0.03092 0.03024 2.23786 A12 1.97949 -0.00119 0.00000 -0.01878 -0.02118 1.95831 A13 1.70381 0.00295 0.00000 0.04471 0.04591 1.74972 A14 1.74075 0.00091 0.00000 0.02809 0.02727 1.76802 A15 2.07233 0.00222 0.00000 0.00975 0.00921 2.08154 A16 2.07840 0.00352 0.00000 0.01364 0.01306 2.09147 A17 2.10775 -0.00590 0.00000 -0.03564 -0.03619 2.07156 A18 1.77550 0.00048 0.00000 -0.01750 -0.01890 1.75660 A19 1.63131 0.00259 0.00000 0.06276 0.06439 1.69570 A20 2.08334 0.00167 0.00000 0.02520 0.02287 2.10621 A21 2.10987 -0.00425 0.00000 -0.03627 -0.03689 2.07299 A22 2.01159 0.00089 0.00000 -0.03327 -0.03639 1.97520 A23 0.77537 -0.00001 0.00000 -0.02046 -0.02082 0.75454 A24 1.25662 -0.00116 0.00000 -0.05457 -0.05387 1.20276 A25 1.27669 -0.00160 0.00000 -0.04886 -0.04987 1.22682 A26 1.77204 -0.00253 0.00000 -0.07513 -0.07524 1.69680 A27 2.09562 0.00033 0.00000 -0.00566 -0.00597 2.08965 A28 2.08832 0.00146 0.00000 0.00547 0.00516 2.09348 A29 1.98121 -0.00149 0.00000 -0.02326 -0.02363 1.95758 D1 -1.94688 -0.00077 0.00000 0.01603 0.01750 -1.92938 D2 0.93138 -0.00263 0.00000 -0.02672 -0.02617 0.90521 D3 -0.29096 0.00168 0.00000 -0.00046 -0.00044 -0.29140 D4 -2.90233 0.00179 0.00000 0.05995 0.05979 -2.84254 D5 3.12508 0.00289 0.00000 0.03676 0.03692 -3.12118 D6 0.51371 0.00300 0.00000 0.09718 0.09715 0.61086 D7 2.89841 -0.00190 0.00000 -0.06376 -0.06225 2.83616 D8 0.28251 0.00372 0.00000 0.05862 0.05845 0.34096 D9 -1.56741 0.00156 0.00000 0.00309 0.00368 -1.56373 D10 -1.54293 0.00022 0.00000 0.00071 0.00007 -1.54286 D11 -0.51301 -0.00233 0.00000 -0.09900 -0.09739 -0.61040 D12 -3.12890 0.00328 0.00000 0.02338 0.02330 -3.10560 D13 1.30436 0.00113 0.00000 -0.03215 -0.03146 1.27289 D14 1.32884 -0.00022 0.00000 -0.03453 -0.03508 1.29376 D15 -0.07687 -0.00015 0.00000 -0.01032 -0.01168 -0.08855 D16 -1.06030 0.00462 0.00000 0.04565 0.04539 -1.01491 D17 1.07836 0.00103 0.00000 0.02218 0.02113 1.09949 D18 1.08867 0.00292 0.00000 0.02905 0.02943 1.11809 D19 -3.05586 -0.00068 0.00000 0.00558 0.00517 -3.05069 D20 3.10370 0.00264 0.00000 0.02731 0.02719 3.13089 D21 -1.04083 -0.00096 0.00000 0.00384 0.00293 -1.03790 D22 -1.62241 0.00087 0.00000 -0.03985 -0.03971 -1.66211 D23 0.18548 0.00305 0.00000 0.03198 0.03191 0.21740 D24 2.89254 -0.00117 0.00000 -0.09245 -0.09271 2.79982 D25 1.28004 0.00060 0.00000 -0.09613 -0.09586 1.18418 D26 3.08793 0.00277 0.00000 -0.02430 -0.02425 3.06369 D27 -0.48820 -0.00144 0.00000 -0.14873 -0.14887 -0.63707 D28 -2.82434 0.00185 0.00000 0.06753 0.06744 -2.75691 D29 -0.21806 0.00204 0.00000 0.01156 0.01163 -0.20644 D30 0.55721 0.00231 0.00000 0.12456 0.12449 0.68170 D31 -3.11969 0.00249 0.00000 0.06858 0.06868 -3.05101 D32 -1.44857 -0.00190 0.00000 -0.02626 -0.02735 -1.47592 D33 -2.26312 -0.00228 0.00000 -0.01848 -0.02026 -2.28338 D34 2.10397 0.00335 0.00000 0.09318 0.09199 2.19596 D35 1.28941 0.00297 0.00000 0.10095 0.09908 1.38850 D36 -0.49087 -0.00101 0.00000 0.00673 0.00687 -0.48400 D37 1.35701 0.00022 0.00000 0.01758 0.01501 1.37201 D38 -2.20230 -0.00358 0.00000 -0.08815 -0.08658 -2.28888 Item Value Threshold Converged? Maximum Force 0.007248 0.000450 NO RMS Force 0.002592 0.000300 NO Maximum Displacement 0.354523 0.001800 NO RMS Displacement 0.072614 0.001200 NO Predicted change in Energy=-6.823615D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.260151 -0.656008 0.455010 2 1 0 0.340717 -1.546224 1.073756 3 6 0 1.178023 -0.431509 -0.575986 4 1 0 2.115008 -0.977251 -0.600529 5 1 0 1.272430 0.566625 -1.002333 6 6 0 -0.966427 0.044411 0.459462 7 1 0 -0.989577 1.069675 0.092810 8 1 0 -1.657257 -0.112736 1.283312 9 6 0 -0.941313 -0.590447 -1.980516 10 1 0 -1.106497 0.250939 -2.646767 11 6 0 -1.842501 -0.815582 -0.915574 12 1 0 -2.792270 -0.292471 -0.874088 13 1 0 -1.876908 -1.803574 -0.457680 14 6 0 0.311927 -1.215130 -1.944424 15 1 0 0.395296 -2.237768 -1.579306 16 1 0 1.050654 -0.991240 -2.706354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087116 0.000000 3 C 1.398514 2.159935 0.000000 4 H 2.158207 2.505010 1.084609 0.000000 5 H 2.154853 3.105216 1.089475 1.804144 0.000000 6 C 1.412480 2.148511 2.428439 3.415058 2.724341 7 H 2.161248 3.094327 2.720171 3.782733 2.563020 8 H 2.158167 2.467934 3.405498 4.304211 3.777403 9 C 2.716543 3.447563 2.547461 3.375661 2.682595 10 H 3.508746 4.377958 3.157990 4.009194 2.909143 11 C 2.514977 3.042648 3.063723 3.973320 3.408932 12 H 3.349020 3.896357 3.983895 4.962372 4.156474 13 H 2.591705 2.707284 3.350995 4.079046 3.979048 14 C 2.464260 3.036423 1.799113 2.261358 2.232655 15 H 2.580440 2.742253 2.209499 2.346129 2.994475 16 H 3.275897 3.886033 2.206353 2.359565 2.319443 6 7 8 9 10 6 C 0.000000 7 H 1.089099 0.000000 8 H 1.086587 1.805877 0.000000 9 C 2.521343 2.656504 3.375405 0.000000 10 H 3.116237 2.861692 3.985112 1.085866 0.000000 11 C 1.843317 2.301850 2.315903 1.413127 2.162452 12 H 2.285946 2.457648 2.444368 2.176927 2.505896 13 H 2.255034 3.057116 2.436849 2.160103 3.099461 14 C 2.999883 3.326344 3.938431 1.400765 2.157445 15 H 3.349509 3.956391 4.113796 2.158973 3.096533 16 H 3.894045 4.030537 4.901223 2.157640 2.489951 11 12 13 14 15 11 C 0.000000 12 H 1.085093 0.000000 13 H 1.089485 1.815135 0.000000 14 C 2.420688 3.410711 2.710659 0.000000 15 H 2.733293 3.800275 2.570891 1.089060 0.000000 16 H 3.407065 4.314341 3.779820 1.084612 1.803764 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 -0.163640 1.303068 -0.275247 2 1 0 -0.177019 1.729667 -1.275074 3 6 0 -1.320910 0.727104 0.258450 4 1 0 -2.288151 0.933649 -0.186704 5 1 0 -1.390262 0.559157 1.332667 6 6 0 1.091247 1.004695 0.300367 7 1 0 1.155255 0.854848 1.377208 8 1 0 1.979835 1.484266 -0.100997 9 6 0 0.166972 -1.340684 0.254732 10 1 0 0.235827 -1.850035 1.211249 11 6 0 1.319736 -0.727840 -0.286089 12 1 0 2.300846 -0.927691 0.132132 13 1 0 1.345165 -0.507809 -1.352821 14 6 0 -1.087432 -0.981394 -0.254704 15 1 0 -1.207607 -0.811097 -1.323632 16 1 0 -1.989729 -1.374648 0.200920 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6731604 4.4969276 2.6760142 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1260325191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980492 -0.002462 0.004064 -0.196501 Ang= -22.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.964572630731E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 1.0046 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 -0.006504515 0.004440774 0.018775385 2 1 0.002939297 0.000939007 0.001917130 3 6 0.000713340 -0.001962517 -0.012009247 4 1 0.005066795 0.001033976 0.004855525 5 1 0.003604805 0.004524904 0.003881627 6 6 -0.000941352 -0.005728366 -0.001907608 7 1 0.000218445 0.001634308 0.001727269 8 1 0.000134822 0.001044999 0.002097299 9 6 -0.015589067 0.002415675 -0.001772715 10 1 -0.000551085 -0.000760447 -0.000981735 11 6 0.007501037 0.008261656 0.005981435 12 1 -0.003063100 -0.002263804 -0.005161177 13 1 -0.004390772 -0.002860632 -0.003068889 14 6 0.016300138 -0.001520100 0.001306358 15 1 -0.003135287 -0.005717874 -0.005182194 16 1 -0.002303503 -0.003481559 -0.010458462 ------------------------------------------------------------------- Cartesian Forces: Max 0.018775385 RMS 0.005919233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025986186 RMS 0.007446781 Search for a saddle point. Step number 7 out of a maximum of 96 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 --- -0.10440 -0.03773 0.00359 0.00602 0.00880 Eigenvalues --- 0.01131 0.01530 0.01735 0.01978 0.02268 Eigenvalues --- 0.02481 0.02780 0.03598 0.04115 0.04184 Eigenvalues --- 0.04709 0.05922 0.06796 0.07755 0.08322 Eigenvalues --- 0.08852 0.10025 0.10892 0.10919 0.11398 Eigenvalues --- 0.15311 0.20149 0.22005 0.22643 0.23553 Eigenvalues --- 0.24174 0.26413 0.26458 0.27128 0.27339 Eigenvalues --- 0.27485 0.28353 0.34997 0.50303 0.52051 Eigenvalues --- 0.65050 0.69232 Eigenvectors required to have negative eigenvalues: R9 D26 D33 R10 D32 1 0.40450 -0.32923 0.26357 0.21976 0.21923 D30 D23 D37 D1 D12 1 0.20050 -0.19668 -0.18582 0.17321 -0.17137 RFO step: Lambda0=3.639349371D-03 Lambda=-4.80724074D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.586 Iteration 1 RMS(Cart)= 0.08391154 RMS(Int)= 0.00440976 Iteration 2 RMS(Cart)= 0.00634983 RMS(Int)= 0.00174234 Iteration 3 RMS(Cart)= 0.00005511 RMS(Int)= 0.00174196 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00174196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05435 -0.00256 0.00000 -0.00840 -0.00845 2.04590 R2 2.64281 0.00915 0.00000 0.03981 0.03981 2.68262 R3 2.66920 -0.00331 0.00000 -0.02528 -0.02560 2.64360 R4 5.11603 0.01038 0.00000 0.14969 0.14965 5.26568 R5 2.04961 0.00375 0.00000 0.00988 0.00988 2.05949 R6 2.05881 0.00294 0.00000 0.00791 0.00791 2.06672 R7 2.05810 0.00362 0.00000 0.00675 0.00659 2.06469 R8 2.05335 -0.00168 0.00000 0.00304 0.00304 2.05640 R9 3.48336 0.01025 0.00000 0.06345 0.06369 3.54706 R10 4.31981 0.00102 0.00000 0.08156 0.08155 4.40137 R11 4.64428 -0.00076 0.00000 0.08801 0.08816 4.73245 R12 4.61919 -0.00138 0.00000 0.11859 0.11854 4.73772 R13 2.05199 0.00010 0.00000 0.00690 0.00690 2.05889 R14 2.67042 0.00807 0.00000 -0.01401 -0.01401 2.65641 R15 2.64706 0.01413 0.00000 0.04146 0.04146 2.68853 R16 2.05053 0.00180 0.00000 0.01167 0.01165 2.06218 R17 2.05883 0.00230 0.00000 -0.00247 -0.00237 2.05646 R18 2.05802 0.00339 0.00000 0.00746 0.00746 2.06548 R19 2.04962 0.00506 0.00000 0.01458 0.01458 2.06420 A1 2.09717 -0.00341 0.00000 -0.02537 -0.02516 2.07202 A2 2.05853 -0.00193 0.00000 0.01971 0.01901 2.07755 A3 2.08594 0.00562 0.00000 -0.00391 -0.00395 2.08199 A4 1.26104 0.00394 0.00000 -0.00883 -0.00887 1.25217 A5 2.09775 -0.00413 0.00000 -0.03593 -0.03966 2.05809 A6 2.08568 -0.00233 0.00000 -0.03415 -0.03790 2.04779 A7 1.95764 0.00064 0.00000 -0.01080 -0.01568 1.94196 A8 2.07626 -0.00185 0.00000 -0.00810 -0.00804 2.06822 A9 2.07462 -0.00239 0.00000 0.00203 0.00162 2.07624 A10 1.75078 0.00720 0.00000 0.00622 0.00651 1.75729 A11 2.23786 0.00810 0.00000 -0.00107 -0.00097 2.23690 A12 1.95831 0.00067 0.00000 -0.01352 -0.01371 1.94460 A13 1.74972 0.00055 0.00000 0.01658 0.01628 1.76599 A14 1.76802 -0.00223 0.00000 0.00948 0.00955 1.77757 A15 2.08154 -0.01230 0.00000 -0.03347 -0.03340 2.04813 A16 2.09147 -0.01041 0.00000 -0.04756 -0.04753 2.04394 A17 2.07156 0.02599 0.00000 0.08208 0.08213 2.15369 A18 1.75660 0.01793 0.00000 0.02922 0.03014 1.78674 A19 1.69570 -0.00340 0.00000 0.03772 0.03735 1.73305 A20 2.10621 -0.01150 0.00000 -0.05888 -0.05930 2.04692 A21 2.07299 0.00126 0.00000 -0.00320 -0.00508 2.06791 A22 1.97520 0.00519 0.00000 0.02191 0.02071 1.99591 A23 0.75454 0.00073 0.00000 -0.01934 -0.01902 0.73552 A24 1.20276 0.00623 0.00000 0.00349 0.00326 1.20601 A25 1.22682 0.00270 0.00000 -0.01684 -0.01655 1.21026 A26 1.69680 0.00051 0.00000 -0.04306 -0.04260 1.65420 A27 2.08965 -0.00357 0.00000 -0.04702 -0.05342 2.03623 A28 2.09348 -0.00647 0.00000 -0.05927 -0.06569 2.02779 A29 1.95758 0.00157 0.00000 0.00138 -0.00737 1.95021 D1 -1.92938 -0.00733 0.00000 0.05014 0.04974 -1.87963 D2 0.90521 -0.00533 0.00000 0.01527 0.01494 0.92015 D3 -0.29140 -0.00474 0.00000 -0.06426 -0.06262 -0.35402 D4 -2.84254 0.00601 0.00000 0.09186 0.09072 -2.75182 D5 -3.12118 -0.00543 0.00000 -0.03288 -0.03174 3.13027 D6 0.61086 0.00532 0.00000 0.12324 0.12160 0.73246 D7 2.83616 0.00020 0.00000 -0.02546 -0.02544 2.81072 D8 0.34096 0.00585 0.00000 0.01166 0.01166 0.35263 D9 -1.56373 0.00480 0.00000 -0.00456 -0.00476 -1.56849 D10 -1.54286 0.00283 0.00000 -0.02478 -0.02455 -1.56742 D11 -0.61040 0.00057 0.00000 -0.06404 -0.06426 -0.67466 D12 -3.10560 0.00622 0.00000 -0.02692 -0.02715 -3.13275 D13 1.27289 0.00516 0.00000 -0.04314 -0.04358 1.22932 D14 1.29376 0.00320 0.00000 -0.06335 -0.06337 1.23039 D15 -0.08855 0.00149 0.00000 -0.00374 -0.00361 -0.09216 D16 -1.01491 -0.00477 0.00000 -0.01622 -0.01660 -1.03151 D17 1.09949 0.00022 0.00000 -0.00083 -0.00085 1.09863 D18 1.11809 -0.00419 0.00000 -0.01738 -0.01751 1.10058 D19 -3.05069 0.00080 0.00000 -0.00199 -0.00176 -3.05246 D20 3.13089 -0.00397 0.00000 -0.02385 -0.02407 3.10682 D21 -1.03790 0.00102 0.00000 -0.00846 -0.00832 -1.04622 D22 -1.66211 0.00318 0.00000 -0.03417 -0.03371 -1.69583 D23 0.21740 0.00412 0.00000 -0.02313 -0.02413 0.19327 D24 2.79982 -0.00423 0.00000 -0.09591 -0.09549 2.70434 D25 1.18418 0.01365 0.00000 -0.03835 -0.03781 1.14636 D26 3.06369 0.01460 0.00000 -0.02731 -0.02823 3.03546 D27 -0.63707 0.00625 0.00000 -0.10009 -0.09959 -0.73666 D28 -2.75691 0.01194 0.00000 0.14072 0.13800 -2.61891 D29 -0.20644 -0.00349 0.00000 -0.05645 -0.05385 -0.26029 D30 0.68170 0.00168 0.00000 0.14232 0.13972 0.82142 D31 -3.05101 -0.01375 0.00000 -0.05486 -0.05213 -3.10314 D32 -1.47592 -0.01514 0.00000 -0.03863 -0.03837 -1.51429 D33 -2.28338 -0.01462 0.00000 -0.02053 -0.02031 -2.30369 D34 2.19596 -0.00642 0.00000 0.03609 0.03643 2.23239 D35 1.38850 -0.00591 0.00000 0.05419 0.05450 1.44299 D36 -0.48400 0.00299 0.00000 0.01599 0.01546 -0.46854 D37 1.37201 0.02240 0.00000 0.07245 0.07273 1.44475 D38 -2.28888 0.00961 0.00000 -0.01936 -0.02081 -2.30968 Item Value Threshold Converged? Maximum Force 0.025986 0.000450 NO RMS Force 0.007447 0.000300 NO Maximum Displacement 0.381543 0.001800 NO RMS Displacement 0.086479 0.001200 NO Predicted change in Energy=-1.513310D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251574 -0.625314 0.533011 2 1 0 0.337357 -1.494961 1.172131 3 6 0 1.180320 -0.464671 -0.528514 4 1 0 2.122779 -1.008671 -0.468692 5 1 0 1.330208 0.547107 -0.915730 6 6 0 -0.961484 0.070274 0.492187 7 1 0 -0.962379 1.094948 0.112995 8 1 0 -1.665919 -0.050373 1.312791 9 6 0 -0.955026 -0.644840 -1.981379 10 1 0 -1.178251 0.167613 -2.672134 11 6 0 -1.834710 -0.834414 -0.901451 12 1 0 -2.777565 -0.285378 -0.922056 13 1 0 -1.901370 -1.824144 -0.453967 14 6 0 0.356426 -1.194323 -2.028917 15 1 0 0.456266 -2.249327 -1.761224 16 1 0 0.953233 -0.941818 -2.908258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082645 0.000000 3 C 1.419581 2.159694 0.000000 4 H 2.156799 2.473158 1.089836 0.000000 5 H 2.153340 3.084632 1.093662 1.802347 0.000000 6 C 1.398935 2.144592 2.432143 3.405890 2.731566 7 H 2.146950 3.085241 2.726738 3.779123 2.571840 8 H 2.148346 2.473809 3.415131 4.294909 3.781542 9 C 2.788982 3.512490 2.589011 3.448692 2.789022 10 H 3.598067 4.454166 3.249269 4.139517 3.085667 11 C 2.540469 3.074726 3.060424 3.984892 3.453333 12 H 3.377641 3.943533 3.981442 4.974140 4.191286 13 H 2.654522 2.786478 3.369056 4.105970 4.034744 14 C 2.626450 3.215191 1.860754 2.364058 2.284736 15 H 2.818303 3.031136 2.286663 2.446862 3.049374 16 H 3.526306 4.163514 2.437709 2.706250 2.515786 6 7 8 9 10 6 C 0.000000 7 H 1.092586 0.000000 8 H 1.088198 1.801732 0.000000 9 C 2.574870 2.722741 3.422033 0.000000 10 H 3.173230 2.943382 4.020567 1.089519 0.000000 11 C 1.877021 2.347871 2.355011 1.405712 2.137829 12 H 2.329103 2.504303 2.507095 2.138464 2.413665 13 H 2.316768 3.118373 2.514584 2.149259 3.067615 14 C 3.113207 3.401146 4.070075 1.422707 2.150310 15 H 3.531066 4.087717 4.334586 2.148160 3.056633 16 H 4.031563 4.116546 5.046968 2.142137 2.414501 11 12 13 14 15 11 C 0.000000 12 H 1.091257 0.000000 13 H 1.088233 1.831564 0.000000 14 C 2.490339 3.445754 2.823966 0.000000 15 H 2.826616 3.875431 2.729130 1.093005 0.000000 16 H 3.436777 4.277238 3.866627 1.092327 1.808935 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 0.378539 1.317569 -0.272372 2 1 0 0.528068 1.733017 -1.260888 3 6 0 -0.947073 1.181414 0.216938 4 1 0 -1.726458 1.786667 -0.245631 5 1 0 -1.078863 1.126121 1.301222 6 6 0 1.403684 0.564451 0.309789 7 1 0 1.391273 0.415826 1.392147 8 1 0 2.419232 0.679199 -0.063934 9 6 0 -0.333581 -1.333861 0.218778 10 1 0 -0.427135 -1.886299 1.153182 11 6 0 0.961047 -1.155074 -0.298911 12 1 0 1.766790 -1.731226 0.158986 13 1 0 1.074587 -0.997176 -1.369625 14 6 0 -1.455099 -0.561167 -0.192607 15 1 0 -1.593464 -0.431889 -1.269084 16 1 0 -2.399133 -0.774228 0.313934 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5054339 4.3555018 2.5492882 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6310480400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982533 0.003039 -0.002877 0.186042 Ang= 21.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.948506837820E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0045 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 0.002094304 -0.004166563 -0.008383389 2 1 0.002148414 -0.000595526 0.003405260 3 6 -0.004077621 -0.002308540 -0.015700908 4 1 -0.001138074 -0.000497336 -0.001113608 5 1 0.000990276 -0.000468192 0.000295351 6 6 -0.002778644 -0.000118292 0.000538466 7 1 -0.002025074 -0.001418662 -0.001376115 8 1 -0.000872237 -0.000237592 0.000001258 9 6 0.002660684 0.006133256 -0.000194468 10 1 0.000235131 0.000742957 -0.000706996 11 6 0.006149856 0.004415953 -0.002083061 12 1 -0.001249258 -0.003961459 0.000163905 13 1 -0.001853733 0.000707779 0.001780921 14 6 -0.005224192 0.000355449 0.017859567 15 1 0.002211008 0.000406383 -0.000061701 16 1 0.002729161 0.001010384 0.005575518 ------------------------------------------------------------------- Cartesian Forces: Max 0.017859567 RMS 0.004380055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041096337 RMS 0.009367836 Search for a saddle point. Step number 8 out of a maximum of 96 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 --- -0.16315 -0.00937 0.00370 0.00612 0.00896 Eigenvalues --- 0.01146 0.01542 0.01755 0.01967 0.02290 Eigenvalues --- 0.02473 0.02921 0.03570 0.03910 0.04292 Eigenvalues --- 0.04700 0.06100 0.06779 0.07724 0.08293 Eigenvalues --- 0.08792 0.09953 0.10896 0.10923 0.11460 Eigenvalues --- 0.15938 0.20545 0.22046 0.23101 0.23696 Eigenvalues --- 0.24135 0.26427 0.26454 0.27124 0.27340 Eigenvalues --- 0.27428 0.28339 0.46498 0.52024 0.56876 Eigenvalues --- 0.65041 0.73960 Eigenvectors required to have negative eigenvalues: R9 D30 D26 R10 D33 1 0.30219 0.29611 -0.28439 0.24188 0.20537 D25 D1 R12 D28 D6 1 -0.20185 0.19738 0.19154 0.17839 0.17813 RFO step: Lambda0=5.260602165D-03 Lambda=-1.93915990D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.05572210 RMS(Int)= 0.00217039 Iteration 2 RMS(Cart)= 0.00227150 RMS(Int)= 0.00101840 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00101839 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04590 0.00561 0.00000 0.00370 0.00383 2.04973 R2 2.68262 0.00922 0.00000 0.00277 0.00277 2.68538 R3 2.64360 0.00499 0.00000 0.02843 0.02849 2.67209 R4 5.26568 -0.00848 0.00000 0.13246 0.13298 5.39866 R5 2.05949 -0.00080 0.00000 0.00626 0.00626 2.06575 R6 2.06672 -0.00040 0.00000 0.00403 0.00403 2.07075 R7 2.06469 -0.00369 0.00000 0.00720 0.00734 2.07203 R8 2.05640 0.00392 0.00000 0.00303 0.00240 2.05879 R9 3.54706 -0.01544 0.00000 -0.18514 -0.18570 3.36136 R10 4.40137 -0.00184 0.00000 -0.03761 -0.03867 4.36270 R11 4.73245 0.00033 0.00000 -0.00728 -0.00690 4.72554 R12 4.73772 0.00246 0.00000 0.02029 0.02076 4.75848 R13 2.05889 0.00095 0.00000 -0.00661 -0.00661 2.05228 R14 2.65641 -0.01446 0.00000 0.01802 0.01802 2.67444 R15 2.68853 -0.00173 0.00000 -0.00350 -0.00350 2.68503 R16 2.06218 -0.00136 0.00000 0.00274 0.00328 2.06546 R17 2.05646 -0.00028 0.00000 0.00834 0.00798 2.06444 R18 2.06548 -0.00021 0.00000 0.00680 0.00680 2.07228 R19 2.06420 -0.00276 0.00000 0.00359 0.00359 2.06779 A1 2.07202 0.00703 0.00000 0.00724 0.00662 2.07863 A2 2.07755 0.00299 0.00000 0.00318 0.00412 2.08167 A3 2.08199 -0.01056 0.00000 -0.01241 -0.01279 2.06920 A4 1.25217 -0.00586 0.00000 -0.03495 -0.03439 1.21778 A5 2.05809 0.00050 0.00000 -0.02866 -0.02970 2.02839 A6 2.04779 0.00086 0.00000 -0.01738 -0.01842 2.02936 A7 1.94196 -0.00058 0.00000 -0.00980 -0.01127 1.93069 A8 2.06822 0.00132 0.00000 -0.02195 -0.02305 2.04516 A9 2.07624 0.00531 0.00000 -0.01593 -0.01748 2.05876 A10 1.75729 -0.00946 0.00000 0.04559 0.04542 1.80272 A11 2.23690 -0.01030 0.00000 0.04372 0.04203 2.27893 A12 1.94460 -0.00215 0.00000 -0.02087 -0.02237 1.92223 A13 1.76599 -0.00111 0.00000 0.00749 0.00792 1.77391 A14 1.77757 0.00404 0.00000 0.03727 0.03703 1.81460 A15 2.04813 0.01974 0.00000 0.02634 0.02636 2.07450 A16 2.04394 0.01805 0.00000 0.03666 0.03668 2.08062 A17 2.15369 -0.04110 0.00000 -0.05927 -0.05924 2.09445 A18 1.78674 -0.02225 0.00000 -0.00021 -0.00255 1.78419 A19 1.73305 0.00538 0.00000 0.03597 0.03784 1.77089 A20 2.04692 0.01697 0.00000 0.01614 0.01290 2.05981 A21 2.06791 -0.00174 0.00000 -0.00904 -0.01012 2.05778 A22 1.99591 -0.00945 0.00000 -0.07524 -0.07726 1.91864 A23 0.73552 -0.00075 0.00000 -0.00464 -0.00526 0.73026 A24 1.20601 -0.00877 0.00000 -0.06901 -0.06844 1.13757 A25 1.21026 -0.00338 0.00000 -0.05937 -0.06033 1.14993 A26 1.65420 -0.00297 0.00000 -0.05575 -0.05721 1.59699 A27 2.03623 0.00278 0.00000 -0.00802 -0.00822 2.02801 A28 2.02779 0.00547 0.00000 -0.00115 -0.00134 2.02645 A29 1.95021 -0.00245 0.00000 -0.02064 -0.02092 1.92930 D1 -1.87963 0.01052 0.00000 -0.02884 -0.02827 -1.90790 D2 0.92015 0.00673 0.00000 -0.03765 -0.03732 0.88283 D3 -0.35402 0.00089 0.00000 -0.01554 -0.01504 -0.36906 D4 -2.75182 0.00007 0.00000 0.06339 0.06297 -2.68885 D5 3.13027 0.00198 0.00000 -0.00982 -0.00939 3.12088 D6 0.73246 0.00116 0.00000 0.06912 0.06862 0.80109 D7 2.81072 -0.00061 0.00000 -0.05978 -0.05841 2.75231 D8 0.35263 -0.00668 0.00000 0.03863 0.03847 0.39109 D9 -1.56849 -0.00749 0.00000 -0.03012 -0.02946 -1.59795 D10 -1.56742 -0.00531 0.00000 -0.02606 -0.02636 -1.59377 D11 -0.67466 -0.00092 0.00000 -0.06474 -0.06359 -0.73825 D12 -3.13275 -0.00699 0.00000 0.03367 0.03328 -3.09946 D13 1.22932 -0.00780 0.00000 -0.03508 -0.03464 1.19467 D14 1.23039 -0.00562 0.00000 -0.03101 -0.03154 1.19886 D15 -0.09216 -0.00023 0.00000 -0.00878 -0.01045 -0.10261 D16 -1.03151 0.00987 0.00000 0.03808 0.03889 -0.99262 D17 1.09863 0.00258 0.00000 0.04128 0.04112 1.13975 D18 1.10058 0.00757 0.00000 0.03309 0.03364 1.13423 D19 -3.05246 0.00029 0.00000 0.03630 0.03587 -3.01659 D20 3.10682 0.00618 0.00000 0.02496 0.02441 3.13123 D21 -1.04622 -0.00110 0.00000 0.02816 0.02663 -1.01959 D22 -1.69583 -0.00364 0.00000 -0.00612 -0.00636 -1.70218 D23 0.19327 -0.00126 0.00000 0.09142 0.09212 0.28539 D24 2.70434 0.00483 0.00000 -0.04577 -0.04623 2.65811 D25 1.14636 -0.01281 0.00000 0.01554 0.01530 1.16166 D26 3.03546 -0.01043 0.00000 0.11308 0.11378 -3.13395 D27 -0.73666 -0.00433 0.00000 -0.02411 -0.02457 -0.76123 D28 -2.61891 -0.00550 0.00000 0.04108 0.04099 -2.57792 D29 -0.26029 0.00042 0.00000 -0.00384 -0.00376 -0.26404 D30 0.82142 0.00335 0.00000 0.02106 0.02097 0.84239 D31 -3.10314 0.00926 0.00000 -0.02386 -0.02377 -3.12692 D32 -1.51429 0.01764 0.00000 -0.03660 -0.03626 -1.55055 D33 -2.30369 0.01657 0.00000 -0.05182 -0.05301 -2.35671 D34 2.23239 0.00956 0.00000 0.07323 0.07103 2.30342 D35 1.44299 0.00849 0.00000 0.05801 0.05427 1.49727 D36 -0.46854 -0.00545 0.00000 -0.01227 -0.01141 -0.47995 D37 1.44475 -0.02928 0.00000 0.00698 0.00570 1.45045 D38 -2.30968 -0.01425 0.00000 -0.09538 -0.09291 -2.40260 Item Value Threshold Converged? Maximum Force 0.041096 0.000450 NO RMS Force 0.009368 0.000300 NO Maximum Displacement 0.187456 0.001800 NO RMS Displacement 0.056525 0.001200 NO Predicted change in Energy=-6.731875D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.271587 -0.633454 0.493376 2 1 0 0.396344 -1.497379 1.137254 3 6 0 1.176854 -0.438460 -0.584510 4 1 0 2.140795 -0.947641 -0.503747 5 1 0 1.313402 0.594964 -0.922372 6 6 0 -0.980150 0.022948 0.451971 7 1 0 -0.987687 1.066192 0.114576 8 1 0 -1.650356 -0.101209 1.301881 9 6 0 -0.934073 -0.597314 -1.965936 10 1 0 -1.119490 0.219601 -2.657102 11 6 0 -1.825343 -0.792357 -0.884026 12 1 0 -2.801670 -0.303030 -0.928470 13 1 0 -1.933719 -1.804323 -0.486995 14 6 0 0.342465 -1.221167 -1.956195 15 1 0 0.357068 -2.290021 -1.711504 16 1 0 0.985430 -1.015641 -2.817406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084671 0.000000 3 C 1.421044 2.166789 0.000000 4 H 2.141706 2.457277 1.093147 0.000000 5 H 2.144465 3.075867 1.095793 1.799849 0.000000 6 C 1.414010 2.162346 2.437182 3.405251 2.734302 7 H 2.148967 3.087606 2.727259 3.771638 2.567554 8 H 2.151937 2.483017 3.415454 4.283640 3.770388 9 C 2.739185 3.494269 2.527762 3.422797 2.749854 10 H 3.548001 4.432032 3.162575 4.077849 3.011503 11 C 2.513882 3.085210 3.037785 3.987352 3.431887 12 H 3.402314 3.990110 3.995660 5.002387 4.211918 13 H 2.682432 2.856850 3.398640 4.163635 4.060780 14 C 2.520084 3.106223 1.786156 2.327748 2.304309 15 H 2.759169 2.957236 2.317421 2.538177 3.140134 16 H 3.408360 4.027211 2.314218 2.586989 2.508539 6 7 8 9 10 6 C 0.000000 7 H 1.096472 0.000000 8 H 1.089467 1.792107 0.000000 9 C 2.496622 2.664330 3.381983 0.000000 10 H 3.118402 2.901085 4.007279 1.086020 0.000000 11 C 1.778753 2.270039 2.299237 1.415250 2.160112 12 H 2.308640 2.500650 2.518079 2.156585 2.468003 13 H 2.264922 3.081675 2.486156 2.154862 3.077109 14 C 3.016023 3.359971 3.980037 1.420857 2.168962 15 H 3.437819 4.050568 4.230974 2.144071 3.061467 16 H 3.953606 4.101676 4.975146 2.141142 2.445855 11 12 13 14 15 11 C 0.000000 12 H 1.092992 0.000000 13 H 1.092454 1.789447 0.000000 14 C 2.456179 3.432896 2.771215 0.000000 15 H 2.773200 3.812991 2.642542 1.096602 0.000000 16 H 3.418809 4.291622 3.817626 1.094226 1.800529 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 -0.064970 1.344925 -0.267258 2 1 0 -0.076752 1.812241 -1.246027 3 6 0 -1.269494 0.798309 0.252067 4 1 0 -2.198472 1.179001 -0.180419 5 1 0 -1.346140 0.743396 1.343797 6 6 0 1.165193 0.906208 0.274636 7 1 0 1.220848 0.793433 1.363872 8 1 0 2.080600 1.360799 -0.102609 9 6 0 0.077275 -1.340801 0.252143 10 1 0 0.117491 -1.884109 1.191632 11 6 0 1.270685 -0.784777 -0.267031 12 1 0 2.221559 -1.141926 0.136594 13 1 0 1.348514 -0.661513 -1.349715 14 6 0 -1.182024 -0.913984 -0.248684 15 1 0 -1.284503 -0.885486 -1.340116 16 1 0 -2.063132 -1.375117 0.207754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6248689 4.4884715 2.6425530 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5772181511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988274 -0.001495 0.001963 -0.152670 Ang= -17.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.912403619550E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 1.0043 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 -0.000467783 -0.002895018 -0.001668538 2 1 0.001257523 0.001294190 0.002042414 3 6 -0.002273747 -0.006301652 -0.002019928 4 1 -0.000151449 -0.000365000 -0.002658829 5 1 -0.000188518 -0.001959486 -0.003325721 6 6 -0.002996400 0.000973518 0.001073364 7 1 -0.000820278 -0.000007889 0.000297103 8 1 -0.001043180 -0.000759521 0.001279874 9 6 -0.002411744 0.000773725 -0.003252496 10 1 0.000540989 0.000122233 0.000127624 11 6 0.000977131 0.002344286 0.001260165 12 1 0.000447621 0.000523865 -0.000514905 13 1 0.000011002 -0.001174456 0.000823847 14 6 0.002428335 0.005705185 0.002162844 15 1 0.003508291 0.002464658 0.003262909 16 1 0.001182207 -0.000738637 0.001110274 ------------------------------------------------------------------- Cartesian Forces: Max 0.006301652 RMS 0.002084464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011391650 RMS 0.004485102 Search for a saddle point. Step number 9 out of a maximum of 96 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 --- -0.16460 -0.00808 0.00361 0.00666 0.00917 Eigenvalues --- 0.01208 0.01530 0.01775 0.01955 0.02302 Eigenvalues --- 0.02448 0.02946 0.03504 0.03798 0.04636 Eigenvalues --- 0.04707 0.05920 0.06685 0.07741 0.08310 Eigenvalues --- 0.08738 0.10383 0.10895 0.11015 0.11463 Eigenvalues --- 0.15813 0.20832 0.22362 0.23208 0.23682 Eigenvalues --- 0.24929 0.26438 0.26445 0.27065 0.27332 Eigenvalues --- 0.27429 0.28997 0.47884 0.52144 0.56607 Eigenvalues --- 0.64962 0.74998 Eigenvectors required to have negative eigenvalues: R9 D30 D26 R10 D33 1 0.31426 0.29567 -0.28546 0.24453 0.20680 D1 D25 R12 D28 D6 1 0.19330 -0.19235 0.18978 0.17973 0.17304 RFO step: Lambda0=1.177979986D-03 Lambda=-1.34142565D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.565 Iteration 1 RMS(Cart)= 0.05778891 RMS(Int)= 0.00200188 Iteration 2 RMS(Cart)= 0.00261266 RMS(Int)= 0.00088745 Iteration 3 RMS(Cart)= 0.00000530 RMS(Int)= 0.00088744 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04973 0.00166 0.00000 -0.00212 -0.00180 2.04793 R2 2.68538 0.00322 0.00000 0.00776 0.00776 2.69315 R3 2.67209 0.00635 0.00000 0.02807 0.02824 2.70033 R4 5.39866 -0.00624 0.00000 0.14594 0.14623 5.54490 R5 2.06575 -0.00016 0.00000 0.00730 0.00730 2.07304 R6 2.07075 -0.00085 0.00000 0.00360 0.00360 2.07435 R7 2.07203 -0.00073 0.00000 0.01088 0.01124 2.08327 R8 2.05879 0.00187 0.00000 0.00807 0.00798 2.06677 R9 3.36136 -0.00821 0.00000 -0.15807 -0.15800 3.20336 R10 4.36270 -0.00070 0.00000 -0.04485 -0.04642 4.31628 R11 4.72554 -0.00010 0.00000 0.03635 0.03645 4.76199 R12 4.75848 0.00334 0.00000 -0.00791 -0.00748 4.75100 R13 2.05228 -0.00008 0.00000 -0.00319 -0.00319 2.04909 R14 2.67444 0.00184 0.00000 0.01678 0.01678 2.69121 R15 2.68503 0.00318 0.00000 0.00654 0.00654 2.69157 R16 2.06546 -0.00125 0.00000 0.00260 0.00349 2.06894 R17 2.06444 0.00219 0.00000 0.01632 0.01579 2.08022 R18 2.07228 -0.00163 0.00000 0.00027 0.00027 2.07255 R19 2.06779 -0.00032 0.00000 0.00867 0.00867 2.07646 A1 2.07863 -0.00230 0.00000 -0.01343 -0.01373 2.06490 A2 2.08167 0.00287 0.00000 0.03754 0.03799 2.11966 A3 2.06920 -0.00115 0.00000 -0.02808 -0.02822 2.04098 A4 1.21778 -0.00494 0.00000 -0.07509 -0.07392 1.14386 A5 2.02839 0.00302 0.00000 0.01052 0.01052 2.03891 A6 2.02936 0.00434 0.00000 0.02668 0.02668 2.05605 A7 1.93069 -0.00203 0.00000 -0.03627 -0.03627 1.89442 A8 2.04516 0.00479 0.00000 -0.01312 -0.01424 2.03092 A9 2.05876 -0.00028 0.00000 -0.01937 -0.02062 2.03814 A10 1.80272 -0.00558 0.00000 0.02650 0.02720 1.82992 A11 2.27893 -0.00648 0.00000 0.02405 0.02250 2.30143 A12 1.92223 -0.00135 0.00000 -0.03000 -0.03103 1.89121 A13 1.77391 -0.00269 0.00000 0.00919 0.00868 1.78260 A14 1.81460 0.00422 0.00000 0.04970 0.04946 1.86406 A15 2.07450 0.00319 0.00000 0.00255 0.00254 2.07704 A16 2.08062 -0.00046 0.00000 -0.00588 -0.00588 2.07474 A17 2.09445 -0.00433 0.00000 0.00218 0.00218 2.09662 A18 1.78419 -0.00895 0.00000 0.03705 0.03559 1.81978 A19 1.77089 0.00031 0.00000 0.01857 0.01916 1.79005 A20 2.05981 0.00586 0.00000 0.01131 0.00769 2.06750 A21 2.05778 0.00441 0.00000 0.00861 0.00643 2.06422 A22 1.91864 -0.00726 0.00000 -0.10464 -0.10561 1.81303 A23 0.73026 -0.00042 0.00000 -0.00671 -0.00714 0.72312 A24 1.13757 -0.00575 0.00000 -0.07284 -0.07273 1.06484 A25 1.14993 -0.00122 0.00000 -0.02478 -0.02579 1.12414 A26 1.59699 0.00163 0.00000 -0.03390 -0.03557 1.56142 A27 2.02801 0.00518 0.00000 0.02934 0.02938 2.05740 A28 2.02645 0.00222 0.00000 -0.00211 -0.00206 2.02439 A29 1.92930 -0.00186 0.00000 -0.03461 -0.03455 1.89474 D1 -1.90790 0.00753 0.00000 0.02463 0.02527 -1.88263 D2 0.88283 0.00545 0.00000 0.00644 0.00694 0.88977 D3 -0.36906 0.00148 0.00000 0.03687 0.03718 -0.33189 D4 -2.68885 -0.00361 0.00000 0.05239 0.05270 -2.63616 D5 3.12088 0.00274 0.00000 0.04172 0.04141 -3.12089 D6 0.80109 -0.00236 0.00000 0.05724 0.05693 0.85802 D7 2.75231 -0.00196 0.00000 -0.10156 -0.10086 2.65145 D8 0.39109 -0.00539 0.00000 -0.00938 -0.00994 0.38116 D9 -1.59795 -0.00663 0.00000 -0.07938 -0.07956 -1.67752 D10 -1.59377 -0.00165 0.00000 -0.03501 -0.03414 -1.62792 D11 -0.73825 -0.00426 0.00000 -0.11680 -0.11627 -0.85452 D12 -3.09946 -0.00770 0.00000 -0.02462 -0.02535 -3.12481 D13 1.19467 -0.00894 0.00000 -0.09462 -0.09497 1.09970 D14 1.19886 -0.00395 0.00000 -0.05025 -0.04956 1.14930 D15 -0.10261 -0.00252 0.00000 -0.02296 -0.02358 -0.12619 D16 -0.99262 -0.00374 0.00000 -0.01772 -0.01658 -1.00920 D17 1.13975 -0.00217 0.00000 0.01272 0.01304 1.15279 D18 1.13423 -0.00174 0.00000 -0.01808 -0.01769 1.11654 D19 -3.01659 -0.00017 0.00000 0.01235 0.01193 -3.00465 D20 3.13123 -0.00277 0.00000 -0.03041 -0.03079 3.10044 D21 -1.01959 -0.00120 0.00000 0.00003 -0.00117 -1.02075 D22 -1.70218 -0.00484 0.00000 -0.03645 -0.03681 -1.73899 D23 0.28539 -0.00222 0.00000 0.06880 0.06978 0.35517 D24 2.65811 -0.00133 0.00000 -0.08641 -0.08703 2.57108 D25 1.16166 -0.01139 0.00000 -0.04207 -0.04244 1.11923 D26 -3.13395 -0.00877 0.00000 0.06318 0.06415 -3.06980 D27 -0.76123 -0.00788 0.00000 -0.09203 -0.09265 -0.85388 D28 -2.57792 -0.00737 0.00000 0.01318 0.01321 -2.56471 D29 -0.26404 -0.00204 0.00000 -0.01101 -0.01102 -0.27507 D30 0.84239 -0.00138 0.00000 0.01748 0.01750 0.85989 D31 -3.12692 0.00395 0.00000 -0.00671 -0.00674 -3.13365 D32 -1.55055 0.00783 0.00000 -0.06040 -0.05985 -1.61040 D33 -2.35671 0.00702 0.00000 -0.07101 -0.06988 -2.42658 D34 2.30342 0.00273 0.00000 0.04145 0.03863 2.34205 D35 1.49727 0.00193 0.00000 0.03084 0.02861 1.52587 D36 -0.47995 -0.00206 0.00000 -0.00428 -0.00414 -0.48409 D37 1.45045 -0.01082 0.00000 0.05588 0.05486 1.50531 D38 -2.40260 -0.00506 0.00000 -0.04452 -0.04268 -2.44528 Item Value Threshold Converged? Maximum Force 0.011392 0.000450 NO RMS Force 0.004485 0.000300 NO Maximum Displacement 0.201577 0.001800 NO RMS Displacement 0.058971 0.001200 NO Predicted change in Energy=-5.060432D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259016 -0.642083 0.526516 2 1 0 0.428777 -1.456377 1.221172 3 6 0 1.130728 -0.516709 -0.593958 4 1 0 2.096743 -1.032572 -0.529708 5 1 0 1.298168 0.488294 -1.002461 6 6 0 -1.010598 0.007211 0.434849 7 1 0 -0.999573 1.059984 0.107935 8 1 0 -1.670939 -0.077121 1.302600 9 6 0 -0.922466 -0.568836 -1.963442 10 1 0 -1.136905 0.221869 -2.673783 11 6 0 -1.797908 -0.758644 -0.856323 12 1 0 -2.813814 -0.355371 -0.919386 13 1 0 -1.942925 -1.781302 -0.475642 14 6 0 0.376441 -1.153188 -1.956136 15 1 0 0.459014 -2.216521 -1.700481 16 1 0 0.997697 -0.956926 -2.840959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083716 0.000000 3 C 1.425153 2.161113 0.000000 4 H 2.155302 2.455057 1.097008 0.000000 5 H 2.166877 3.079307 1.097698 1.781643 0.000000 6 C 1.428953 2.198225 2.432738 3.415712 2.761829 7 H 2.157843 3.100250 2.741677 3.791114 2.615228 8 H 2.155508 2.513520 3.411672 4.297169 3.801130 9 C 2.757020 3.571464 2.468565 3.374354 2.640497 10 H 3.596793 4.520901 3.164384 4.077640 2.965447 11 C 2.481283 3.124251 2.950301 3.917910 3.340943 12 H 3.408096 4.038390 3.961230 4.972325 4.198460 13 H 2.674077 2.934233 3.325739 4.108824 3.991653 14 C 2.537435 3.192170 1.682136 2.238008 2.110341 15 H 2.734660 3.019072 2.136575 2.335508 2.916751 16 H 3.461887 4.132074 2.293578 2.560372 2.357757 6 7 8 9 10 6 C 0.000000 7 H 1.102418 0.000000 8 H 1.093688 1.780720 0.000000 9 C 2.468076 2.636210 3.386595 0.000000 10 H 3.118593 2.908479 4.023208 1.084334 0.000000 11 C 1.695145 2.207836 2.267497 1.424128 2.168292 12 H 2.284076 2.519938 2.514121 2.170902 2.494622 13 H 2.212918 3.050144 2.477974 2.173698 3.081264 14 C 2.997868 3.324445 3.996129 1.424318 2.167029 15 H 3.415315 4.016631 4.258195 2.166218 3.072461 16 H 3.961531 4.093041 5.006471 2.146550 2.444183 11 12 13 14 15 11 C 0.000000 12 H 1.094838 0.000000 13 H 1.100807 1.728767 0.000000 14 C 2.468410 3.448056 2.822384 0.000000 15 H 2.816328 3.845177 2.731109 1.096747 0.000000 16 H 3.434167 4.310676 3.862847 1.098813 1.782540 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 0.128154 1.371731 -0.217119 2 1 0 0.172154 1.957731 -1.127673 3 6 0 -1.142239 0.895996 0.219732 4 1 0 -2.026787 1.399668 -0.189310 5 1 0 -1.291136 0.749363 1.297354 6 6 0 1.281496 0.700504 0.293923 7 1 0 1.314706 0.546075 1.384965 8 1 0 2.255381 1.078074 -0.030334 9 6 0 -0.101104 -1.342254 0.210531 10 1 0 -0.119794 -1.967508 1.096244 11 6 0 1.153203 -0.886846 -0.286918 12 1 0 2.058502 -1.428053 0.006679 13 1 0 1.265846 -0.753904 -1.373847 14 6 0 -1.308569 -0.719777 -0.217527 15 1 0 -1.458419 -0.577647 -1.294652 16 1 0 -2.236105 -1.119924 0.214848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7954088 4.5086079 2.6683502 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1996071224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997707 -0.018463 -0.001500 0.065092 Ang= -7.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.937928417491E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0044 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 -0.002319306 -0.003125496 -0.008489369 2 1 -0.001736811 0.003073810 0.002047204 3 6 0.014211565 0.010017080 0.000156437 4 1 0.000662397 -0.000419217 0.002550978 5 1 0.003543763 0.006723806 0.006672689 6 6 0.001175798 0.004607942 0.005974887 7 1 0.000877292 0.000032893 0.001551317 8 1 -0.000737175 -0.001430427 0.001243220 9 6 -0.003673645 -0.000759442 -0.004509125 10 1 -0.000334452 0.000156755 -0.000076903 11 6 -0.006666685 -0.007954486 0.001324372 12 1 0.001252338 0.006187402 -0.002163011 13 1 0.004135027 -0.002297655 -0.001634526 14 6 -0.007012134 -0.011297221 -0.003032099 15 1 -0.003881468 -0.004983949 -0.003655191 16 1 0.000503496 0.001468203 0.002039121 ------------------------------------------------------------------- Cartesian Forces: Max 0.014211565 RMS 0.004656254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020130564 RMS 0.008424533 Search for a saddle point. Step number 10 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19160 -0.03459 0.00480 0.00657 0.00966 Eigenvalues --- 0.01199 0.01513 0.01791 0.01967 0.02326 Eigenvalues --- 0.02429 0.03111 0.03502 0.03879 0.04615 Eigenvalues --- 0.04688 0.06524 0.06917 0.07759 0.08317 Eigenvalues --- 0.08804 0.10676 0.10894 0.11445 0.12563 Eigenvalues --- 0.15876 0.20748 0.22403 0.23210 0.23612 Eigenvalues --- 0.26200 0.26420 0.26469 0.27067 0.27329 Eigenvalues --- 0.27424 0.35272 0.47825 0.52226 0.63271 Eigenvalues --- 0.65302 0.76437 Eigenvectors required to have negative eigenvalues: R9 D26 D33 R10 D30 1 0.37647 -0.31200 0.25125 0.24726 0.23381 D32 D23 D37 A18 D1 1 0.20347 -0.19696 -0.19599 -0.18995 0.18542 RFO step: Lambda0=2.395419578D-03 Lambda=-3.78388864D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.591 Iteration 1 RMS(Cart)= 0.06589007 RMS(Int)= 0.00300258 Iteration 2 RMS(Cart)= 0.00410066 RMS(Int)= 0.00100679 Iteration 3 RMS(Cart)= 0.00000845 RMS(Int)= 0.00100677 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00100677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04793 -0.00370 0.00000 -0.00423 -0.00453 2.04340 R2 2.69315 0.00533 0.00000 0.03504 0.03504 2.72819 R3 2.70033 -0.00129 0.00000 -0.01754 -0.01851 2.68182 R4 5.54490 0.01002 0.00000 0.19023 0.19074 5.73564 R5 2.07304 0.00093 0.00000 0.00297 0.00297 2.07601 R6 2.07435 0.00421 0.00000 0.01290 0.01290 2.08724 R7 2.08327 0.00035 0.00000 -0.00192 -0.00187 2.08140 R8 2.06677 0.00065 0.00000 0.01086 0.01114 2.07791 R9 3.20336 0.01759 0.00000 0.03855 0.03902 3.24238 R10 4.31628 0.00263 0.00000 0.04594 0.04474 4.36102 R11 4.76199 0.00002 0.00000 0.05126 0.05172 4.81371 R12 4.75100 -0.00360 0.00000 0.07536 0.07511 4.82611 R13 2.04909 0.00023 0.00000 -0.00784 -0.00784 2.04125 R14 2.69121 -0.00373 0.00000 -0.01368 -0.01368 2.67753 R15 2.69157 -0.00342 0.00000 0.02592 0.02592 2.71749 R16 2.06894 0.00200 0.00000 0.00646 0.00740 2.07634 R17 2.08022 -0.00090 0.00000 -0.00214 -0.00195 2.07827 R18 2.07255 0.00369 0.00000 0.01182 0.01182 2.08437 R19 2.07646 -0.00110 0.00000 -0.00040 -0.00040 2.07605 A1 2.06490 -0.00136 0.00000 -0.02833 -0.02819 2.03671 A2 2.11966 -0.01029 0.00000 -0.00975 -0.01085 2.10881 A3 2.04098 0.01397 0.00000 0.05029 0.05048 2.09146 A4 1.14386 0.01188 0.00000 -0.02093 -0.02152 1.12234 A5 2.03891 -0.00299 0.00000 -0.03101 -0.03365 2.00526 A6 2.05605 -0.00867 0.00000 -0.05612 -0.05878 1.99727 A7 1.89442 0.00248 0.00000 -0.01574 -0.01998 1.87444 A8 2.03092 -0.00926 0.00000 -0.03069 -0.03058 2.00034 A9 2.03814 0.00195 0.00000 0.01414 0.01340 2.05154 A10 1.82992 0.00808 0.00000 0.01086 0.01165 1.84157 A11 2.30143 0.01094 0.00000 0.01103 0.00952 2.31095 A12 1.89121 0.00211 0.00000 -0.01223 -0.01199 1.87922 A13 1.78260 0.00744 0.00000 0.04267 0.04223 1.82482 A14 1.86406 -0.00954 0.00000 -0.01825 -0.01827 1.84578 A15 2.07704 0.00170 0.00000 0.03630 0.03591 2.11294 A16 2.07474 0.00698 0.00000 0.02512 0.02482 2.09956 A17 2.09662 -0.00691 0.00000 -0.07264 -0.07298 2.02365 A18 1.81978 0.01651 0.00000 0.03106 0.03279 1.85257 A19 1.79005 -0.00012 0.00000 0.04205 0.04183 1.83188 A20 2.06750 -0.01385 0.00000 -0.06014 -0.06023 2.00727 A21 2.06422 -0.01152 0.00000 -0.05506 -0.05601 2.00820 A22 1.81303 0.01936 0.00000 0.05413 0.05233 1.86536 A23 0.72312 0.00104 0.00000 -0.01177 -0.01153 0.71159 A24 1.06484 0.01322 0.00000 0.02579 0.02512 1.08995 A25 1.12414 0.00250 0.00000 -0.02565 -0.02539 1.09875 A26 1.56142 -0.00251 0.00000 -0.05707 -0.05667 1.50475 A27 2.05740 -0.00668 0.00000 -0.03018 -0.03074 2.02665 A28 2.02439 0.00173 0.00000 0.00208 0.00151 2.02589 A29 1.89474 0.00131 0.00000 -0.02499 -0.02585 1.86889 D1 -1.88263 -0.02013 0.00000 -0.02441 -0.02449 -1.90713 D2 0.88977 -0.01000 0.00000 0.02359 0.02227 0.91204 D3 -0.33189 0.00069 0.00000 0.02607 0.02732 -0.30457 D4 -2.63616 0.01018 0.00000 0.15253 0.15076 -2.48540 D5 -3.12089 -0.00402 0.00000 -0.00798 -0.00621 -3.12711 D6 0.85802 0.00547 0.00000 0.11847 0.11723 0.97525 D7 2.65145 0.00215 0.00000 -0.09056 -0.09041 2.56104 D8 0.38116 0.00676 0.00000 -0.05372 -0.05391 0.32725 D9 -1.67752 0.01189 0.00000 -0.04656 -0.04697 -1.72448 D10 -1.62792 -0.00079 0.00000 -0.10788 -0.10787 -1.73578 D11 -0.85452 0.00915 0.00000 -0.05881 -0.05846 -0.91298 D12 -3.12481 0.01376 0.00000 -0.02197 -0.02196 3.13641 D13 1.09970 0.01889 0.00000 -0.01481 -0.01502 1.08468 D14 1.14930 0.00621 0.00000 -0.07613 -0.07592 1.07338 D15 -0.12619 0.00026 0.00000 -0.03138 -0.03180 -0.15798 D16 -1.00920 0.00962 0.00000 0.04998 0.04887 -0.96033 D17 1.15279 0.00390 0.00000 0.02104 0.02076 1.17355 D18 1.11654 0.00598 0.00000 0.03928 0.03915 1.15569 D19 -3.00465 0.00026 0.00000 0.01033 0.01103 -2.99362 D20 3.10044 0.00796 0.00000 0.03712 0.03660 3.13703 D21 -1.02075 0.00224 0.00000 0.00818 0.00848 -1.01227 D22 -1.73899 0.00963 0.00000 -0.01072 -0.01060 -1.74959 D23 0.35517 0.00124 0.00000 -0.01696 -0.01857 0.33660 D24 2.57108 0.00416 0.00000 -0.05667 -0.05501 2.51608 D25 1.11923 0.01780 0.00000 -0.05108 -0.05108 1.06815 D26 -3.06980 0.00941 0.00000 -0.05732 -0.05905 -3.12885 D27 -0.85388 0.01233 0.00000 -0.09703 -0.09549 -0.94937 D28 -2.56471 0.00876 0.00000 0.06133 0.06118 -2.50353 D29 -0.27507 0.00538 0.00000 -0.00947 -0.00904 -0.28411 D30 0.85989 0.00145 0.00000 0.09981 0.09938 0.95926 D31 -3.13365 -0.00194 0.00000 0.02901 0.02916 -3.10450 D32 -1.61040 -0.01355 0.00000 -0.04434 -0.04583 -1.65624 D33 -2.42658 -0.01217 0.00000 -0.03523 -0.03519 -2.46177 D34 2.34205 -0.00431 0.00000 0.03234 0.03258 2.37463 D35 1.52587 -0.00293 0.00000 0.04145 0.04322 1.56909 D36 -0.48409 0.00394 0.00000 0.01737 0.01719 -0.46691 D37 1.50531 0.01867 0.00000 0.05802 0.05715 1.56246 D38 -2.44528 0.00808 0.00000 -0.02151 -0.02366 -2.46894 Item Value Threshold Converged? Maximum Force 0.020131 0.000450 NO RMS Force 0.008425 0.000300 NO Maximum Displacement 0.200002 0.001800 NO RMS Displacement 0.065273 0.001200 NO Predicted change in Energy=-1.157039D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.278578 -0.614852 0.490734 2 1 0 0.488750 -1.414535 1.187575 3 6 0 1.179733 -0.476453 -0.628650 4 1 0 2.144717 -0.988265 -0.511468 5 1 0 1.392862 0.568198 -0.917183 6 6 0 -1.004458 -0.010236 0.443086 7 1 0 -0.997227 1.061879 0.190781 8 1 0 -1.662147 -0.143726 1.314123 9 6 0 -0.976953 -0.584465 -2.000890 10 1 0 -1.173725 0.189814 -2.727918 11 6 0 -1.815237 -0.757157 -0.871715 12 1 0 -2.812689 -0.304915 -0.960192 13 1 0 -1.964431 -1.800469 -0.557478 14 6 0 0.327859 -1.182557 -1.913184 15 1 0 0.353177 -2.261273 -1.684391 16 1 0 0.992651 -1.019278 -2.772437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081320 0.000000 3 C 1.443695 2.157806 0.000000 4 H 2.150888 2.410535 1.098579 0.000000 5 H 2.150224 3.029629 1.104522 1.775518 0.000000 6 C 1.419158 2.180823 2.477229 3.432931 2.816391 7 H 2.128163 3.055218 2.788743 3.816812 2.680267 8 H 2.160172 2.501465 3.458520 4.305606 3.849499 9 C 2.790246 3.606052 2.558516 3.482278 2.849399 10 H 3.621655 4.546300 3.223291 4.160838 3.163748 11 C 2.502115 3.159300 3.017901 3.983017 3.471388 12 H 3.428873 4.091901 4.009835 5.024360 4.295443 13 H 2.745091 3.035169 3.412309 4.188901 4.124487 14 C 2.470534 3.113584 1.695377 2.302940 2.278463 15 H 2.729000 2.997255 2.232346 2.491167 3.110540 16 H 3.364780 4.011463 2.219343 2.537754 2.474311 6 7 8 9 10 6 C 0.000000 7 H 1.101427 0.000000 8 H 1.099582 1.776936 0.000000 9 C 2.510679 2.741219 3.413657 0.000000 10 H 3.181813 3.051303 4.085083 1.080183 0.000000 11 C 1.715796 2.259852 2.275439 1.416890 2.180316 12 H 2.307752 2.547305 2.553867 2.128644 2.460856 13 H 2.264423 3.112622 2.517750 2.130075 3.049140 14 C 2.949815 3.349629 3.931260 1.438034 2.191335 15 H 3.381789 4.047617 4.187676 2.163586 3.070539 16 H 3.917422 4.131766 4.951214 2.159557 2.481345 11 12 13 14 15 11 C 0.000000 12 H 1.098754 0.000000 13 H 1.099775 1.765899 0.000000 14 C 2.420430 3.397276 2.733925 0.000000 15 H 2.761309 3.791373 2.617935 1.103003 0.000000 16 H 3.400836 4.274945 3.776326 1.098601 1.770684 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 -0.264332 1.335235 -0.225349 2 1 0 -0.402900 1.901202 -1.136246 3 6 0 -1.393873 0.564375 0.237432 4 1 0 -2.360364 0.853362 -0.197606 5 1 0 -1.517273 0.548373 1.334923 6 6 0 1.037480 1.038567 0.255570 7 1 0 1.124051 1.003249 1.353022 8 1 0 1.871048 1.645966 -0.125630 9 6 0 0.293129 -1.359172 0.238204 10 1 0 0.407325 -1.954458 1.132290 11 6 0 1.360118 -0.567632 -0.254317 12 1 0 2.356208 -0.849957 0.113593 13 1 0 1.429353 -0.509039 -1.350345 14 6 0 -1.018125 -1.017427 -0.243213 15 1 0 -1.142830 -0.996202 -1.338939 16 1 0 -1.851007 -1.606169 0.164972 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7048797 4.4841805 2.6359927 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6423578496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990517 0.010380 0.002828 -0.136967 Ang= 15.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.932111890436E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 1.0044 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 0.004662775 -0.005662831 -0.006881380 2 1 -0.002282575 -0.000567664 0.002644838 3 6 -0.009735312 0.004976639 0.009319605 4 1 -0.002062461 -0.001898191 -0.002926673 5 1 -0.003198572 -0.003647543 -0.004664181 6 6 0.000932133 0.005581007 0.005941110 7 1 -0.003105442 -0.001132415 -0.003840248 8 1 0.001492959 -0.002273679 -0.001294917 9 6 0.015684432 0.001331104 0.007322086 10 1 0.000415341 -0.000165836 -0.000010839 11 6 -0.013743975 -0.003533085 -0.006414764 12 1 0.000861516 0.003187618 0.003738304 13 1 0.002684519 0.000813664 0.005677412 14 6 0.010441229 0.000523373 -0.007998500 15 1 -0.001220123 0.002090757 0.002290827 16 1 -0.001826444 0.000377081 -0.002902679 ------------------------------------------------------------------- Cartesian Forces: Max 0.015684432 RMS 0.005182580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020833407 RMS 0.005065500 Search for a saddle point. Step number 11 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19845 -0.01336 0.00550 0.00680 0.01151 Eigenvalues --- 0.01250 0.01516 0.01819 0.02002 0.02294 Eigenvalues --- 0.02420 0.03118 0.03467 0.03868 0.04607 Eigenvalues --- 0.04630 0.06495 0.07089 0.07736 0.08275 Eigenvalues --- 0.08732 0.10665 0.10889 0.11297 0.12559 Eigenvalues --- 0.17537 0.21155 0.22430 0.23575 0.23662 Eigenvalues --- 0.26238 0.26398 0.26507 0.27044 0.27332 Eigenvalues --- 0.27416 0.39138 0.47846 0.52512 0.64041 Eigenvalues --- 0.71513 0.77129 Eigenvectors required to have negative eigenvalues: R9 D26 D30 R10 D33 1 -0.37143 0.31365 -0.25233 -0.25009 -0.23548 R12 D23 D32 D1 A18 1 -0.19192 0.18945 -0.18789 -0.18315 0.18305 RFO step: Lambda0=7.474664659D-05 Lambda=-1.42521989D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.05127147 RMS(Int)= 0.00491328 Iteration 2 RMS(Cart)= 0.00552447 RMS(Int)= 0.00046356 Iteration 3 RMS(Cart)= 0.00001372 RMS(Int)= 0.00046344 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04340 0.00364 0.00000 0.00171 0.00214 2.04554 R2 2.72819 -0.01076 0.00000 -0.01013 -0.01013 2.71806 R3 2.68182 -0.00336 0.00000 0.00667 0.00687 2.68869 R4 5.73564 -0.00592 0.00000 0.24834 0.24760 5.98324 R5 2.07601 -0.00124 0.00000 0.00159 0.00159 2.07760 R6 2.08724 -0.00285 0.00000 -0.00207 -0.00207 2.08518 R7 2.08140 0.00057 0.00000 0.00660 0.00666 2.08806 R8 2.07791 -0.00169 0.00000 -0.00260 -0.00244 2.07547 R9 3.24238 -0.00278 0.00000 0.00916 0.00977 3.25215 R10 4.36102 -0.00132 0.00000 -0.01150 -0.01140 4.34962 R11 4.81371 -0.00300 0.00000 -0.05364 -0.05374 4.75997 R12 4.82611 0.00124 0.00000 0.04500 0.04507 4.87118 R13 2.04125 -0.00019 0.00000 0.00631 0.00631 2.04756 R14 2.67753 0.01544 0.00000 0.01725 0.01725 2.69478 R15 2.71749 0.00494 0.00000 0.00011 0.00011 2.71760 R16 2.07634 0.00255 0.00000 0.00553 0.00558 2.08192 R17 2.07827 0.00125 0.00000 -0.00113 -0.00103 2.07724 R18 2.08437 -0.00160 0.00000 0.00008 0.00008 2.08445 R19 2.07605 0.00122 0.00000 0.00216 0.00216 2.07822 A1 2.03671 0.00978 0.00000 0.03711 0.03673 2.07344 A2 2.10881 0.00461 0.00000 0.01674 0.01710 2.12591 A3 2.09146 -0.01506 0.00000 -0.03873 -0.03985 2.05160 A4 1.12234 -0.00467 0.00000 -0.07202 -0.07201 1.05033 A5 2.00526 0.00321 0.00000 0.02926 0.02847 2.03373 A6 1.99727 0.00580 0.00000 0.03335 0.03256 2.02983 A7 1.87444 0.00029 0.00000 -0.00271 -0.00388 1.87056 A8 2.00034 0.00355 0.00000 -0.00295 -0.00285 1.99749 A9 2.05154 -0.00009 0.00000 -0.01294 -0.01323 2.03831 A10 1.84157 -0.00569 0.00000 0.00562 0.00568 1.84725 A11 2.31095 -0.00478 0.00000 0.01053 0.01009 2.32105 A12 1.87922 0.00046 0.00000 0.00207 0.00217 1.88138 A13 1.82482 -0.00278 0.00000 -0.00863 -0.00876 1.81606 A14 1.84578 0.00404 0.00000 0.01937 0.01944 1.86523 A15 2.11294 -0.00881 0.00000 -0.02710 -0.02742 2.08552 A16 2.09956 -0.01106 0.00000 -0.02631 -0.02662 2.07294 A17 2.02365 0.02083 0.00000 0.06603 0.06572 2.08937 A18 1.85257 -0.00433 0.00000 0.00832 0.00845 1.86101 A19 1.83188 -0.00018 0.00000 0.00907 0.00925 1.84112 A20 2.00727 0.00537 0.00000 0.01907 0.01948 2.02675 A21 2.00820 0.00350 0.00000 -0.01401 -0.01426 1.99394 A22 1.86536 -0.00450 0.00000 -0.00744 -0.00764 1.85772 A23 0.71159 0.00006 0.00000 0.00187 0.00166 0.71325 A24 1.08995 -0.00169 0.00000 0.02310 0.02317 1.11313 A25 1.09875 0.00068 0.00000 -0.00238 -0.00213 1.09662 A26 1.50475 0.00067 0.00000 -0.04625 -0.04679 1.45797 A27 2.02665 -0.00084 0.00000 -0.02282 -0.02308 2.00357 A28 2.02589 -0.00405 0.00000 -0.02214 -0.02240 2.00349 A29 1.86889 0.00270 0.00000 0.01516 0.01475 1.88364 D1 -1.90713 0.01101 0.00000 -0.01071 -0.01328 -1.92041 D2 0.91204 0.00596 0.00000 0.03331 0.03244 0.94448 D3 -0.30457 0.00264 0.00000 0.10820 0.10856 -0.19601 D4 -2.48540 -0.00571 0.00000 0.05684 0.05643 -2.42897 D5 -3.12711 0.00387 0.00000 0.05404 0.05445 -3.07266 D6 0.97525 -0.00448 0.00000 0.00268 0.00232 0.97757 D7 2.56104 -0.00001 0.00000 -0.10213 -0.10202 2.45901 D8 0.32725 -0.00423 0.00000 -0.08944 -0.08953 0.23772 D9 -1.72448 -0.00514 0.00000 -0.11059 -0.11055 -1.83504 D10 -1.73578 -0.00185 0.00000 -0.13594 -0.13607 -1.87186 D11 -0.91298 -0.00055 0.00000 -0.04253 -0.04300 -0.95598 D12 3.13641 -0.00477 0.00000 -0.02984 -0.03050 3.10591 D13 1.08468 -0.00568 0.00000 -0.05099 -0.05153 1.03315 D14 1.07338 -0.00239 0.00000 -0.07634 -0.07705 0.99633 D15 -0.15798 0.00237 0.00000 -0.00958 -0.00911 -0.16709 D16 -0.96033 -0.00170 0.00000 0.05957 0.05941 -0.90092 D17 1.17355 0.00008 0.00000 0.05218 0.05194 1.22549 D18 1.15569 -0.00168 0.00000 0.05469 0.05460 1.21028 D19 -2.99362 0.00010 0.00000 0.04731 0.04713 -2.94649 D20 3.13703 -0.00070 0.00000 0.06123 0.06115 -3.08500 D21 -1.01227 0.00108 0.00000 0.05385 0.05368 -0.95859 D22 -1.74959 -0.00192 0.00000 -0.03745 -0.03753 -1.78712 D23 0.33660 -0.00229 0.00000 -0.04041 -0.04022 0.29638 D24 2.51608 -0.00075 0.00000 -0.04646 -0.04658 2.46949 D25 1.06815 -0.00054 0.00000 0.00051 0.00044 1.06859 D26 -3.12885 -0.00091 0.00000 -0.00245 -0.00225 -3.13110 D27 -0.94937 0.00063 0.00000 -0.00850 -0.00862 -0.95798 D28 -2.50353 -0.00068 0.00000 0.03679 0.03668 -2.46685 D29 -0.28411 -0.00150 0.00000 0.01500 0.01517 -0.26893 D30 0.95926 -0.00244 0.00000 -0.00051 -0.00069 0.95857 D31 -3.10450 -0.00326 0.00000 -0.02231 -0.02220 -3.12669 D32 -1.65624 0.00500 0.00000 -0.01907 -0.01921 -1.67544 D33 -2.46177 0.00474 0.00000 -0.01700 -0.01640 -2.47817 D34 2.37463 -0.00003 0.00000 -0.00859 -0.00841 2.36622 D35 1.56909 -0.00028 0.00000 -0.00651 -0.00560 1.56349 D36 -0.46691 -0.00279 0.00000 -0.00941 -0.00928 -0.47619 D37 1.56246 -0.00637 0.00000 -0.00071 -0.00056 1.56190 D38 -2.46894 -0.00026 0.00000 0.00786 0.00825 -2.46070 Item Value Threshold Converged? Maximum Force 0.020833 0.000450 NO RMS Force 0.005066 0.000300 NO Maximum Displacement 0.158924 0.001800 NO RMS Displacement 0.052057 0.001200 NO Predicted change in Energy=-5.042726D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.274170 -0.613765 0.531204 2 1 0 0.528501 -1.361245 1.271674 3 6 0 1.126092 -0.458086 -0.617188 4 1 0 2.094115 -0.978266 -0.584523 5 1 0 1.323549 0.577597 -0.942656 6 6 0 -1.018349 -0.021495 0.476830 7 1 0 -1.016936 1.058847 0.244931 8 1 0 -1.671186 -0.177337 1.346178 9 6 0 -0.921340 -0.600339 -1.983928 10 1 0 -1.108619 0.168813 -2.723760 11 6 0 -1.806881 -0.737963 -0.874692 12 1 0 -2.789637 -0.250253 -0.975107 13 1 0 -2.004611 -1.778721 -0.581388 14 6 0 0.376898 -1.217426 -1.940399 15 1 0 0.367354 -2.301077 -1.734691 16 1 0 0.998337 -1.047574 -2.831691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082453 0.000000 3 C 1.438336 2.177294 0.000000 4 H 2.165619 2.458309 1.099419 0.000000 5 H 2.166288 3.048682 1.103429 1.772777 0.000000 6 C 1.422795 2.195325 2.446654 3.424808 2.803273 7 H 2.132261 3.049495 2.763495 3.810047 2.668302 8 H 2.153848 2.499162 3.429051 4.306574 3.844102 9 C 2.784836 3.644168 2.465805 3.345763 2.740676 10 H 3.622061 4.580909 3.134419 4.018660 3.042183 11 C 2.514506 3.232549 2.957528 3.919146 3.396308 12 H 3.433370 4.158410 3.937542 4.953140 4.195794 13 H 2.790668 3.166194 3.398038 4.176157 4.093824 14 C 2.546327 3.218863 1.699641 2.201007 2.261360 15 H 2.826657 3.153963 2.284976 2.460573 3.135027 16 H 3.467229 4.142069 2.295178 2.501059 2.513045 6 7 8 9 10 6 C 0.000000 7 H 1.104951 0.000000 8 H 1.098293 1.780151 0.000000 9 C 2.529783 2.780260 3.439593 0.000000 10 H 3.207513 3.100595 4.123189 1.083522 0.000000 11 C 1.720965 2.259667 2.294554 1.426018 2.174595 12 H 2.301720 2.518870 2.577715 2.151933 2.461549 13 H 2.276045 3.116103 2.528066 2.128186 3.030750 14 C 3.036439 3.449617 4.009741 1.438094 2.177630 15 H 3.465184 4.138146 4.261182 2.148340 3.042550 16 H 4.008263 4.238389 5.033712 2.145666 2.435264 11 12 13 14 15 11 C 0.000000 12 H 1.101706 0.000000 13 H 1.099228 1.762809 0.000000 14 C 2.476794 3.448791 2.798848 0.000000 15 H 2.812512 3.840501 2.688714 1.103044 0.000000 16 H 3.434378 4.293178 3.823106 1.099745 1.781241 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 0.257061 1.361781 -0.232064 2 1 0 0.326013 2.006846 -1.098575 3 6 0 -1.044948 0.996757 0.258184 4 1 0 -1.899411 1.547366 -0.160678 5 1 0 -1.169481 0.986902 1.354519 6 6 0 1.370099 0.605742 0.230425 7 1 0 1.463630 0.555656 1.330271 8 1 0 2.353944 0.872649 -0.178302 9 6 0 -0.249992 -1.337220 0.230106 10 1 0 -0.366861 -1.938420 1.123929 11 6 0 1.059730 -1.021166 -0.237080 12 1 0 1.879814 -1.637849 0.164068 13 1 0 1.164830 -1.037341 -1.331152 14 6 0 -1.379054 -0.589232 -0.253470 15 1 0 -1.482000 -0.565047 -1.351434 16 1 0 -2.347852 -0.890738 0.170751 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6922953 4.4546036 2.6168467 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3952111785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982616 0.000867 -0.003395 0.185615 Ang= 21.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.933641309962E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 1.0044 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 0.002428593 -0.002796649 -0.011712110 2 1 -0.002909642 -0.000444352 -0.001048854 3 6 0.008386605 -0.005953035 -0.001109787 4 1 0.001467268 0.000957399 0.005107244 5 1 -0.004642041 -0.002713978 -0.001698581 6 6 0.000396479 0.003646864 0.003380675 7 1 -0.003259618 -0.003003761 -0.003926454 8 1 0.000174030 -0.002082226 -0.001683447 9 6 0.003146910 0.002450107 0.002924084 10 1 0.000370646 0.000899670 0.000871956 11 6 -0.004968766 -0.003446511 -0.006397467 12 1 0.003695290 0.002536428 0.001602251 13 1 0.003213359 0.000682771 0.006663916 14 6 -0.012026386 0.004623803 -0.000768743 15 1 0.003180006 0.003648002 0.005031950 16 1 0.001347267 0.000995469 0.002763366 ------------------------------------------------------------------- Cartesian Forces: Max 0.012026386 RMS 0.004090299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016745204 RMS 0.005166622 Search for a saddle point. Step number 12 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19815 -0.03040 0.00558 0.00710 0.01160 Eigenvalues --- 0.01225 0.01513 0.01797 0.01996 0.02301 Eigenvalues --- 0.02425 0.03121 0.03440 0.03955 0.04606 Eigenvalues --- 0.05052 0.06513 0.07106 0.07669 0.08564 Eigenvalues --- 0.08773 0.10702 0.10903 0.11446 0.12690 Eigenvalues --- 0.19553 0.21794 0.22435 0.23630 0.25323 Eigenvalues --- 0.26253 0.26375 0.26546 0.27174 0.27342 Eigenvalues --- 0.29360 0.39523 0.48054 0.52630 0.64332 Eigenvalues --- 0.72722 0.78692 Eigenvectors required to have negative eigenvalues: R9 D26 D30 R10 D33 1 -0.37133 0.31444 -0.25136 -0.24826 -0.23265 R12 D23 D32 D1 A18 1 -0.19824 0.19573 -0.18559 -0.18423 0.17974 RFO step: Lambda0=2.787525510D-04 Lambda=-3.28948927D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.549 Iteration 1 RMS(Cart)= 0.06616896 RMS(Int)= 0.00300664 Iteration 2 RMS(Cart)= 0.00374189 RMS(Int)= 0.00074836 Iteration 3 RMS(Cart)= 0.00000878 RMS(Int)= 0.00074832 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04554 0.00101 0.00000 0.01343 0.01440 2.05994 R2 2.71806 0.00042 0.00000 -0.00460 -0.00460 2.71346 R3 2.68869 0.00924 0.00000 0.01220 0.01257 2.70127 R4 5.98324 -0.00480 0.00000 0.20249 0.20125 6.18449 R5 2.07760 0.00099 0.00000 0.00825 0.00825 2.08585 R6 2.08518 -0.00288 0.00000 -0.00934 -0.00934 2.07584 R7 2.08806 -0.00146 0.00000 -0.00327 -0.00297 2.08509 R8 2.07547 -0.00026 0.00000 -0.00378 -0.00385 2.07162 R9 3.25215 -0.00731 0.00000 -0.02634 -0.02535 3.22680 R10 4.34962 0.00142 0.00000 -0.01246 -0.01223 4.33739 R11 4.75997 -0.00287 0.00000 -0.12338 -0.12377 4.63620 R12 4.87118 0.00100 0.00000 0.01203 0.01249 4.88367 R13 2.04756 -0.00002 0.00000 0.00100 0.00100 2.04855 R14 2.69478 -0.00967 0.00000 -0.01026 -0.01026 2.68452 R15 2.71760 -0.01053 0.00000 -0.01297 -0.01297 2.70463 R16 2.08192 -0.00408 0.00000 -0.00446 -0.00464 2.07728 R17 2.07724 0.00201 0.00000 -0.00279 -0.00280 2.07444 R18 2.08445 -0.00267 0.00000 -0.00587 -0.00587 2.07859 R19 2.07822 -0.00132 0.00000 0.00045 0.00045 2.07867 A1 2.07344 -0.01155 0.00000 -0.03903 -0.04118 2.03226 A2 2.12591 -0.00492 0.00000 -0.02012 -0.01855 2.10736 A3 2.05160 0.01675 0.00000 0.07736 0.07521 2.12682 A4 1.05033 -0.00006 0.00000 -0.06031 -0.05927 0.99105 A5 2.03373 -0.00623 0.00000 -0.04490 -0.04486 1.98887 A6 2.02983 0.00105 0.00000 0.01072 0.01076 2.04059 A7 1.87056 0.00299 0.00000 0.02552 0.02558 1.89614 A8 1.99749 0.00489 0.00000 0.02293 0.02324 2.02072 A9 2.03831 -0.00268 0.00000 -0.04457 -0.04414 1.99417 A10 1.84725 0.00119 0.00000 0.04984 0.04986 1.89712 A11 2.32105 -0.00089 0.00000 0.04823 0.04814 2.36919 A12 1.88138 0.00043 0.00000 0.01887 0.01893 1.90031 A13 1.81606 -0.00465 0.00000 -0.04829 -0.04865 1.76741 A14 1.86523 0.00019 0.00000 -0.00131 -0.00097 1.86426 A15 2.08552 0.00576 0.00000 0.00667 0.00661 2.09213 A16 2.07294 0.00400 0.00000 0.00726 0.00720 2.08014 A17 2.08937 -0.01141 0.00000 -0.00864 -0.00870 2.08066 A18 1.86101 -0.01101 0.00000 -0.03141 -0.03114 1.82987 A19 1.84112 -0.00258 0.00000 -0.03081 -0.03004 1.81109 A20 2.02675 0.00285 0.00000 0.01848 0.01880 2.04555 A21 1.99394 0.00802 0.00000 0.04189 0.04117 2.03512 A22 1.85772 -0.00483 0.00000 -0.01390 -0.01494 1.84277 A23 0.71325 -0.00007 0.00000 0.01161 0.01124 0.72449 A24 1.11313 -0.00578 0.00000 0.00530 0.00519 1.11832 A25 1.09662 -0.00357 0.00000 -0.01875 -0.01836 1.07826 A26 1.45797 0.00360 0.00000 -0.01046 -0.01169 1.44628 A27 2.00357 0.00583 0.00000 0.03623 0.03555 2.03912 A28 2.00349 0.00317 0.00000 0.01620 0.01550 2.01899 A29 1.88364 -0.00015 0.00000 0.00511 0.00409 1.88773 D1 -1.92041 -0.00472 0.00000 -0.09382 -0.09386 -2.01426 D2 0.94448 -0.00095 0.00000 -0.00528 -0.00923 0.93525 D3 -0.19601 -0.00406 0.00000 0.03911 0.03924 -0.15677 D4 -2.42897 -0.00332 0.00000 0.03527 0.03544 -2.39352 D5 -3.07266 -0.00448 0.00000 -0.03114 -0.03131 -3.10397 D6 0.97757 -0.00373 0.00000 -0.03498 -0.03511 0.94246 D7 2.45901 -0.00126 0.00000 -0.09411 -0.09497 2.36405 D8 0.23772 -0.00413 0.00000 -0.10179 -0.10278 0.13493 D9 -1.83504 -0.00364 0.00000 -0.10981 -0.10999 -1.94503 D10 -1.87186 0.00077 0.00000 -0.11924 -0.11989 -1.99175 D11 -0.95598 -0.00175 0.00000 -0.02402 -0.02419 -0.98017 D12 3.10591 -0.00462 0.00000 -0.03169 -0.03201 3.07390 D13 1.03315 -0.00414 0.00000 -0.03972 -0.03922 0.99393 D14 0.99633 0.00028 0.00000 -0.04915 -0.04911 0.94722 D15 -0.16709 -0.00793 0.00000 -0.04464 -0.04601 -0.21310 D16 -0.90092 -0.00559 0.00000 0.02177 0.02198 -0.87894 D17 1.22549 -0.00325 0.00000 0.03826 0.03909 1.26458 D18 1.21028 -0.00170 0.00000 0.04766 0.04674 1.25702 D19 -2.94649 0.00063 0.00000 0.06415 0.06385 -2.88265 D20 -3.08500 -0.00320 0.00000 0.04692 0.04647 -3.03853 D21 -0.95859 -0.00087 0.00000 0.06340 0.06358 -0.89501 D22 -1.78712 -0.00462 0.00000 -0.03874 -0.03875 -1.82587 D23 0.29638 -0.00166 0.00000 -0.03819 -0.03856 0.25783 D24 2.46949 0.00124 0.00000 -0.00372 -0.00334 2.46616 D25 1.06859 -0.01047 0.00000 -0.01668 -0.01669 1.05190 D26 -3.13110 -0.00752 0.00000 -0.01613 -0.01650 3.13559 D27 -0.95798 -0.00461 0.00000 0.01834 0.01872 -0.93926 D28 -2.46685 -0.00828 0.00000 -0.02351 -0.02384 -2.49069 D29 -0.26893 -0.00035 0.00000 0.03124 0.03158 -0.23735 D30 0.95857 -0.00278 0.00000 -0.04533 -0.04567 0.91290 D31 -3.12669 0.00515 0.00000 0.00941 0.00974 -3.11695 D32 -1.67544 0.00947 0.00000 0.02483 0.02423 -1.65121 D33 -2.47817 0.00750 0.00000 0.00931 0.00950 -2.46867 D34 2.36622 0.00060 0.00000 -0.03399 -0.03394 2.33228 D35 1.56349 -0.00136 0.00000 -0.04951 -0.04867 1.51482 D36 -0.47619 0.00225 0.00000 0.02076 0.02131 -0.45488 D37 1.56190 -0.00855 0.00000 -0.01494 -0.01505 1.54685 D38 -2.46070 -0.00271 0.00000 0.02975 0.02995 -2.43075 Item Value Threshold Converged? Maximum Force 0.016745 0.000450 NO RMS Force 0.005167 0.000300 NO Maximum Displacement 0.266279 0.001800 NO RMS Displacement 0.065265 0.001200 NO Predicted change in Energy=-8.616135D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294101 -0.604588 0.494060 2 1 0 0.583501 -1.276092 1.302507 3 6 0 1.203325 -0.507786 -0.613078 4 1 0 2.170981 -1.011037 -0.443615 5 1 0 1.395490 0.497371 -1.012339 6 6 0 -1.023258 -0.052450 0.438991 7 1 0 -1.083025 1.023737 0.202988 8 1 0 -1.634151 -0.255486 1.326326 9 6 0 -0.958897 -0.570446 -1.990865 10 1 0 -1.152291 0.195488 -2.733230 11 6 0 -1.846475 -0.732385 -0.893575 12 1 0 -2.828605 -0.243905 -0.965374 13 1 0 -2.052127 -1.762733 -0.575560 14 6 0 0.334093 -1.181972 -1.939575 15 1 0 0.366165 -2.256742 -1.707822 16 1 0 0.982628 -0.999265 -2.809047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090071 0.000000 3 C 1.435902 2.154980 0.000000 4 H 2.137081 2.374719 1.103784 0.000000 5 H 2.167166 3.027046 1.098489 1.788890 0.000000 6 C 1.429449 2.196504 2.504366 3.449789 2.873848 7 H 2.152357 3.045565 2.870352 3.891909 2.810181 8 H 2.129013 2.441349 3.446189 4.264104 3.900625 9 C 2.783168 3.704487 2.564649 3.519125 2.764215 10 H 3.625958 4.633108 3.246316 4.212147 3.089302 11 C 2.554199 3.320117 3.070896 4.052168 3.469401 12 H 3.465737 4.225063 4.055885 5.084937 4.288901 13 H 2.826690 3.272689 3.489164 4.291515 4.145469 14 C 2.501510 3.253023 1.723277 2.375137 2.192378 15 H 2.753741 3.173482 2.226690 2.531277 3.021315 16 H 3.397110 4.140147 2.261093 2.647186 2.374560 6 7 8 9 10 6 C 0.000000 7 H 1.103381 0.000000 8 H 1.096256 1.789425 0.000000 9 C 2.485290 2.714741 3.399842 0.000000 10 H 3.184511 3.051585 4.112853 1.084048 0.000000 11 C 1.707552 2.206643 2.280455 1.420586 2.174205 12 H 2.295250 2.453372 2.584326 2.157329 2.475562 13 H 2.238963 3.051183 2.462452 2.149370 3.049569 14 C 2.962397 3.385846 3.924089 1.431230 2.176379 15 H 3.376123 4.063605 4.148776 2.163214 3.061144 16 H 3.933165 4.175143 4.949955 2.150076 2.447665 11 12 13 14 15 11 C 0.000000 12 H 1.099249 0.000000 13 H 1.097745 1.749775 0.000000 14 C 2.459902 3.439723 2.809247 0.000000 15 H 2.807568 3.848285 2.715548 1.099940 0.000000 16 H 3.426964 4.300604 3.844618 1.099983 1.781565 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 -0.362726 1.330267 -0.184980 2 1 0 -0.578424 2.051137 -0.973698 3 6 0 -1.448951 0.484071 0.222306 4 1 0 -2.424946 0.770002 -0.206666 5 1 0 -1.574102 0.320195 1.301268 6 6 0 0.981945 1.086113 0.234031 7 1 0 1.143227 1.036230 1.324420 8 1 0 1.720720 1.768012 -0.203009 9 6 0 0.371012 -1.322902 0.225327 10 1 0 0.519599 -1.942678 1.102231 11 6 0 1.425244 -0.492896 -0.241312 12 1 0 2.432386 -0.690877 0.152154 13 1 0 1.544054 -0.414382 -1.329780 14 6 0 -0.958998 -1.098181 -0.253202 15 1 0 -1.094033 -1.058195 -1.344089 16 1 0 -1.733633 -1.758274 0.164146 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7113936 4.4029887 2.5807204 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2014856794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976178 -0.007274 0.004449 -0.216803 Ang= -25.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.937898821414E-01 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 1.0044 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 0.006989304 -0.001613694 -0.005778599 2 1 -0.005932339 -0.000826641 -0.002540850 3 6 -0.011852775 0.006795381 0.007282640 4 1 -0.005415213 -0.001488414 -0.006479539 5 1 -0.000108918 0.000700283 0.000497674 6 6 0.001988433 0.003526149 0.001366747 7 1 0.000113323 -0.001463727 -0.000664947 8 1 -0.001885491 -0.000099237 -0.000027188 9 6 0.010999046 -0.000529939 -0.000558784 10 1 0.000694803 0.000674722 0.001420900 11 6 -0.003797699 -0.004060178 0.004968983 12 1 0.002544111 0.003401093 -0.000154358 13 1 0.003566442 -0.001836978 0.002670391 14 6 0.004463180 -0.004284358 -0.003849229 15 1 -0.001105590 0.001046021 0.001657396 16 1 -0.001260619 0.000059518 0.000188763 ------------------------------------------------------------------- Cartesian Forces: Max 0.011852775 RMS 0.003944337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025582749 RMS 0.005331903 Search for a saddle point. Step number 13 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19880 -0.01637 0.00597 0.00704 0.01085 Eigenvalues --- 0.01214 0.01588 0.01802 0.01999 0.02332 Eigenvalues --- 0.02554 0.03137 0.03428 0.04068 0.04574 Eigenvalues --- 0.05307 0.06509 0.07263 0.07560 0.08612 Eigenvalues --- 0.08827 0.10752 0.10978 0.11497 0.12880 Eigenvalues --- 0.20152 0.22105 0.22436 0.23630 0.25419 Eigenvalues --- 0.26252 0.26385 0.26567 0.27197 0.27347 Eigenvalues --- 0.35552 0.39513 0.50415 0.52659 0.65035 Eigenvalues --- 0.74645 0.79508 Eigenvectors required to have negative eigenvalues: R9 D26 D30 R10 D33 1 -0.36780 0.31688 -0.25757 -0.24845 -0.23203 D23 R12 D1 D32 D37 1 0.19647 -0.19538 -0.18688 -0.18318 0.18244 RFO step: Lambda0=1.324905177D-05 Lambda=-1.77668542D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.09602381 RMS(Int)= 0.00568638 Iteration 2 RMS(Cart)= 0.00566186 RMS(Int)= 0.00136920 Iteration 3 RMS(Cart)= 0.00001928 RMS(Int)= 0.00136912 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00136912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05994 0.00237 0.00000 0.00004 -0.00015 2.05978 R2 2.71346 -0.01160 0.00000 -0.02764 -0.02764 2.68582 R3 2.70127 -0.00980 0.00000 0.00230 0.00246 2.70373 R4 6.18449 -0.00807 0.00000 0.18198 0.18215 6.36663 R5 2.08585 -0.00506 0.00000 -0.01887 -0.01887 2.06698 R6 2.07584 0.00044 0.00000 0.00077 0.00077 2.07662 R7 2.08509 -0.00191 0.00000 -0.00782 -0.00716 2.07792 R8 2.07162 0.00189 0.00000 0.00781 0.00785 2.07947 R9 3.22680 -0.00107 0.00000 0.05167 0.05006 3.27686 R10 4.33739 -0.00318 0.00000 -0.01855 -0.02018 4.31722 R11 4.63620 -0.00033 0.00000 -0.15318 -0.15314 4.48306 R12 4.88367 -0.00063 0.00000 0.00108 0.00273 4.88640 R13 2.04855 -0.00062 0.00000 -0.00105 -0.00105 2.04750 R14 2.68452 0.00915 0.00000 0.01117 0.01117 2.69569 R15 2.70463 0.00318 0.00000 -0.01583 -0.01583 2.68881 R16 2.07728 0.00338 0.00000 -0.00092 -0.00020 2.07708 R17 2.07444 0.00147 0.00000 0.00362 0.00364 2.07808 R18 2.07859 -0.00071 0.00000 -0.00907 -0.00907 2.06952 R19 2.07867 -0.00088 0.00000 -0.00403 -0.00403 2.07464 A1 2.03226 0.02090 0.00000 0.06845 0.06664 2.09890 A2 2.10736 0.00449 0.00000 0.00419 0.00515 2.11251 A3 2.12682 -0.02558 0.00000 -0.05777 -0.06018 2.06664 A4 0.99105 -0.00117 0.00000 -0.04708 -0.04836 0.94269 A5 1.98887 0.00776 0.00000 0.03666 0.03645 2.02532 A6 2.04059 -0.00168 0.00000 -0.01366 -0.01387 2.02672 A7 1.89614 -0.00042 0.00000 0.01526 0.01496 1.91110 A8 2.02072 -0.00243 0.00000 0.01610 0.01536 2.03608 A9 1.99417 0.00631 0.00000 0.03565 0.03637 2.03053 A10 1.89712 -0.00793 0.00000 -0.02046 -0.02132 1.87580 A11 2.36919 -0.00651 0.00000 -0.01668 -0.02212 2.34706 A12 1.90031 -0.00054 0.00000 0.00933 0.00816 1.90848 A13 1.76741 0.00391 0.00000 -0.02275 -0.02256 1.74485 A14 1.86426 0.00032 0.00000 -0.03026 -0.03091 1.83335 A15 2.09213 -0.00085 0.00000 -0.00784 -0.00797 2.08416 A16 2.08014 -0.00040 0.00000 0.00072 0.00061 2.08075 A17 2.08066 0.00159 0.00000 0.01351 0.01339 2.09405 A18 1.82987 -0.00188 0.00000 0.01566 0.01479 1.84466 A19 1.81109 0.00415 0.00000 -0.02589 -0.02609 1.78499 A20 2.04555 0.00308 0.00000 -0.00546 -0.00522 2.04033 A21 2.03512 -0.00390 0.00000 0.02459 0.02442 2.05954 A22 1.84277 0.00168 0.00000 0.02405 0.02335 1.86612 A23 0.72449 -0.00007 0.00000 0.01243 0.01158 0.73607 A24 1.11832 0.00205 0.00000 0.06783 0.06724 1.18556 A25 1.07826 0.00077 0.00000 0.00258 0.00037 1.07863 A26 1.44628 -0.00453 0.00000 -0.04085 -0.04292 1.40336 A27 2.03912 -0.00140 0.00000 0.03392 0.03265 2.07177 A28 2.01899 -0.00069 0.00000 0.01924 0.01796 2.03695 A29 1.88773 0.00160 0.00000 0.02087 0.01914 1.90687 D1 -2.01426 0.00972 0.00000 -0.07003 -0.07473 -2.08900 D2 0.93525 0.00585 0.00000 0.00792 0.00687 0.94212 D3 -0.15677 0.00549 0.00000 0.09710 0.09735 -0.05942 D4 -2.39352 0.00001 0.00000 0.05122 0.05128 -2.34225 D5 -3.10397 0.00575 0.00000 0.01062 0.01057 -3.09341 D6 0.94246 0.00028 0.00000 -0.03525 -0.03551 0.90695 D7 2.36405 0.00215 0.00000 -0.06433 -0.06212 2.30192 D8 0.13493 -0.00082 0.00000 -0.12730 -0.12760 0.00733 D9 -1.94503 0.00033 0.00000 -0.09724 -0.09587 -2.04091 D10 -1.99175 -0.00399 0.00000 -0.17522 -0.17312 -2.16487 D11 -0.98017 0.00346 0.00000 0.03238 0.03203 -0.94815 D12 3.07390 0.00049 0.00000 -0.03058 -0.03345 3.04044 D13 0.99393 0.00164 0.00000 -0.00052 -0.00172 0.99221 D14 0.94722 -0.00268 0.00000 -0.07850 -0.07897 0.86825 D15 -0.21310 0.00823 0.00000 0.05292 0.05307 -0.16003 D16 -0.87894 0.00769 0.00000 0.09803 0.09851 -0.78043 D17 1.26458 0.00437 0.00000 0.12087 0.12043 1.38501 D18 1.25702 0.00339 0.00000 0.09529 0.09544 1.35246 D19 -2.88265 0.00007 0.00000 0.11814 0.11736 -2.76529 D20 -3.03853 0.00454 0.00000 0.08541 0.08529 -2.95323 D21 -0.89501 0.00122 0.00000 0.10826 0.10721 -0.78780 D22 -1.82587 0.00249 0.00000 -0.05523 -0.05544 -1.88131 D23 0.25783 -0.00105 0.00000 -0.10208 -0.10226 0.15557 D24 2.46616 0.00064 0.00000 -0.04646 -0.04600 2.42016 D25 1.05190 0.00387 0.00000 -0.02782 -0.02808 1.02382 D26 3.13559 0.00032 0.00000 -0.07467 -0.07489 3.06070 D27 -0.93926 0.00202 0.00000 -0.01905 -0.01864 -0.95790 D28 -2.49069 -0.00047 0.00000 -0.08815 -0.08861 -2.57930 D29 -0.23735 -0.00019 0.00000 -0.00135 -0.00078 -0.23814 D30 0.91290 -0.00176 0.00000 -0.11404 -0.11460 0.79830 D31 -3.11695 -0.00149 0.00000 -0.02724 -0.02678 3.13946 D32 -1.65121 0.00089 0.00000 -0.02086 -0.02213 -1.67333 D33 -2.46867 0.00167 0.00000 -0.01571 -0.01396 -2.48263 D34 2.33228 0.00219 0.00000 -0.07328 -0.07518 2.25709 D35 1.51482 0.00298 0.00000 -0.06812 -0.06702 1.44780 D36 -0.45488 -0.00556 0.00000 -0.04759 -0.04402 -0.49890 D37 1.54685 -0.00705 0.00000 -0.03330 -0.03138 1.51546 D38 -2.43075 -0.00443 0.00000 0.00177 0.00563 -2.42512 Item Value Threshold Converged? Maximum Force 0.025583 0.000450 NO RMS Force 0.005332 0.000300 NO Maximum Displacement 0.360605 0.001800 NO RMS Displacement 0.096938 0.001200 NO Predicted change in Energy=-7.357597D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306327 -0.646444 0.481349 2 1 0 0.636998 -1.306507 1.283254 3 6 0 1.132044 -0.430939 -0.655212 4 1 0 2.113250 -0.913850 -0.634438 5 1 0 1.243620 0.612500 -0.981346 6 6 0 -1.010940 -0.088002 0.481472 7 1 0 -1.088745 0.992518 0.293001 8 1 0 -1.655250 -0.357044 1.331990 9 6 0 -0.903136 -0.587140 -1.992196 10 1 0 -1.055753 0.168394 -2.753661 11 6 0 -1.834813 -0.696942 -0.917573 12 1 0 -2.754934 -0.100601 -0.994196 13 1 0 -2.132587 -1.704647 -0.593327 14 6 0 0.352357 -1.252249 -1.915483 15 1 0 0.375860 -2.294355 -1.579630 16 1 0 1.027159 -1.132981 -2.773209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089990 0.000000 3 C 1.421276 2.183882 0.000000 4 H 2.140434 2.451743 1.093800 0.000000 5 H 2.145446 3.029685 1.098898 1.790627 0.000000 6 C 1.430752 2.200752 2.449906 3.418749 2.777333 7 H 2.160532 3.040445 2.803078 3.840203 2.684828 8 H 2.157574 2.481583 3.423951 4.287011 3.833404 9 C 2.754041 3.690267 2.440058 3.323978 2.658856 10 H 3.603403 4.619245 3.090169 3.962945 2.936911 11 C 2.558126 3.365272 2.990289 3.964140 3.345960 12 H 3.441874 4.259835 3.915691 4.948739 4.061664 13 H 2.867582 3.369076 3.504851 4.319049 4.113211 14 C 2.472635 3.211835 1.694327 2.203709 2.268093 15 H 2.639712 3.039760 2.213296 2.411992 3.092047 16 H 3.368748 4.078876 2.233780 2.408723 2.510842 6 7 8 9 10 6 C 0.000000 7 H 1.099590 0.000000 8 H 1.100409 1.794922 0.000000 9 C 2.525825 2.784222 3.415967 0.000000 10 H 3.245587 3.156330 4.162695 1.083492 0.000000 11 C 1.734042 2.208253 2.282172 1.426496 2.174158 12 H 2.284572 2.372334 2.585771 2.159139 2.460751 13 H 2.242059 3.024878 2.398069 2.171913 3.055307 14 C 2.993233 3.463113 3.921474 1.422855 2.168765 15 H 3.322552 4.056519 4.044269 2.172699 3.081070 16 H 3.979796 4.289107 4.964882 2.152664 2.456112 11 12 13 14 15 11 C 0.000000 12 H 1.099144 0.000000 13 H 1.099670 1.766628 0.000000 14 C 2.467367 3.439523 2.850913 0.000000 15 H 2.806620 3.867449 2.759140 1.095141 0.000000 16 H 3.438662 4.305221 3.881067 1.097851 1.788186 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 -0.058147 1.366311 -0.220251 2 1 0 -0.138495 2.129865 -0.993947 3 6 0 -1.227927 0.754615 0.306501 4 1 0 -2.181012 1.138551 -0.068494 5 1 0 -1.274736 0.662001 1.400489 6 6 0 1.216802 0.863032 0.189950 7 1 0 1.402738 0.813921 1.272592 8 1 0 2.096267 1.293928 -0.311818 9 6 0 0.001912 -1.351183 0.222876 10 1 0 -0.042403 -1.986781 1.099235 11 6 0 1.259451 -0.826289 -0.198992 12 1 0 2.155330 -1.216730 0.304073 13 1 0 1.477889 -0.812591 -1.276661 14 6 0 -1.205268 -0.822159 -0.313189 15 1 0 -1.274578 -0.661059 -1.394196 16 1 0 -2.141935 -1.267068 0.047349 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7114207 4.4974774 2.6369599 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7099780202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992852 0.000855 -0.002758 0.119318 Ang= 13.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.939313738086E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 1.0044 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 -0.007250176 0.008047008 0.011093169 2 1 -0.005429404 -0.002533099 -0.006683168 3 6 0.009650783 -0.002603894 0.002123976 4 1 0.005305141 0.001829266 0.003290308 5 1 -0.001727265 -0.001499008 -0.003633098 6 6 -0.000516116 -0.002657099 0.000041247 7 1 0.000697661 -0.000733518 -0.000662568 8 1 0.002629907 0.000797764 -0.000801983 9 6 -0.009221950 -0.003344721 -0.000337675 10 1 0.000746197 0.001669118 0.001349044 11 6 0.000045731 -0.001150622 0.002459466 12 1 0.001930241 0.000604135 -0.001699181 13 1 0.004602165 0.000065254 0.000395360 14 6 0.002859559 0.004617966 -0.003894456 15 1 -0.002528034 -0.001790097 -0.000655852 16 1 -0.001794441 -0.001318453 -0.002384588 ------------------------------------------------------------------- Cartesian Forces: Max 0.011093169 RMS 0.003834174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018446959 RMS 0.005061701 Search for a saddle point. Step number 14 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19982 -0.00744 0.00533 0.00700 0.01073 Eigenvalues --- 0.01221 0.01623 0.01861 0.02057 0.02376 Eigenvalues --- 0.02931 0.03144 0.03457 0.04476 0.04693 Eigenvalues --- 0.05348 0.06545 0.07388 0.07512 0.08776 Eigenvalues --- 0.08920 0.10787 0.11096 0.11563 0.12902 Eigenvalues --- 0.20517 0.22109 0.22464 0.23628 0.25282 Eigenvalues --- 0.26251 0.26385 0.26570 0.27198 0.27349 Eigenvalues --- 0.36699 0.39752 0.52205 0.52804 0.65013 Eigenvalues --- 0.77486 0.80252 Eigenvectors required to have negative eigenvalues: R9 D26 D30 R10 D33 1 0.35453 -0.30177 0.28021 0.24758 0.23556 D1 R12 D32 D37 D23 1 0.20616 0.19270 0.18787 -0.17973 -0.17771 RFO step: Lambda0=6.048500380D-04 Lambda=-7.82278021D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.587 Iteration 1 RMS(Cart)= 0.05506526 RMS(Int)= 0.00373438 Iteration 2 RMS(Cart)= 0.00325646 RMS(Int)= 0.00108446 Iteration 3 RMS(Cart)= 0.00001122 RMS(Int)= 0.00108443 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05978 -0.00633 0.00000 -0.01099 -0.01117 2.04861 R2 2.68582 0.00592 0.00000 0.00417 0.00417 2.68999 R3 2.70373 -0.00093 0.00000 -0.01571 -0.01538 2.68835 R4 6.36663 0.00142 0.00000 0.13024 0.13031 6.49695 R5 2.06698 0.00401 0.00000 0.00592 0.00592 2.07290 R6 2.07662 -0.00052 0.00000 -0.00727 -0.00727 2.06935 R7 2.07792 0.00067 0.00000 -0.00615 -0.00508 2.07284 R8 2.07947 -0.00337 0.00000 -0.00027 0.00036 2.07983 R9 3.27686 0.00517 0.00000 0.06083 0.05948 3.33634 R10 4.31722 0.00140 0.00000 -0.03053 -0.03191 4.28531 R11 4.48306 -0.00179 0.00000 -0.19566 -0.19537 4.28769 R12 4.88640 -0.00032 0.00000 0.05166 0.05236 4.93876 R13 2.04750 0.00011 0.00000 0.00339 0.00339 2.05090 R14 2.69569 -0.00204 0.00000 -0.01398 -0.01398 2.68171 R15 2.68881 -0.00237 0.00000 -0.00237 -0.00237 2.68644 R16 2.07708 -0.00194 0.00000 -0.00383 -0.00336 2.07372 R17 2.07808 -0.00107 0.00000 -0.01018 -0.01009 2.06798 R18 2.06952 0.00145 0.00000 0.00149 0.00149 2.07101 R19 2.07464 0.00062 0.00000 -0.00576 -0.00576 2.06888 A1 2.09890 -0.01534 0.00000 -0.03444 -0.03515 2.06375 A2 2.11251 -0.00317 0.00000 -0.00473 -0.00339 2.10912 A3 2.06664 0.01845 0.00000 0.03705 0.03619 2.10283 A4 0.94269 0.00377 0.00000 -0.01464 -0.01495 0.92774 A5 2.02532 -0.00301 0.00000 0.01929 0.01794 2.04326 A6 2.02672 0.00377 0.00000 0.05343 0.05210 2.07882 A7 1.91110 -0.00091 0.00000 -0.00379 -0.00558 1.90552 A8 2.03608 -0.00082 0.00000 0.00861 0.00872 2.04480 A9 2.03053 -0.00538 0.00000 -0.01990 -0.01944 2.01109 A10 1.87580 0.00841 0.00000 0.02536 0.02622 1.90202 A11 2.34706 0.00776 0.00000 0.02126 0.01682 2.36388 A12 1.90848 0.00181 0.00000 0.02702 0.02735 1.93583 A13 1.74485 -0.00103 0.00000 -0.03907 -0.03951 1.70534 A14 1.83335 -0.00203 0.00000 -0.00706 -0.00842 1.82493 A15 2.08416 -0.00656 0.00000 -0.00989 -0.01010 2.07406 A16 2.08075 -0.00541 0.00000 -0.00824 -0.00845 2.07230 A17 2.09405 0.01262 0.00000 0.01017 0.00997 2.10402 A18 1.84466 0.00927 0.00000 0.02594 0.02442 1.86908 A19 1.78499 -0.00302 0.00000 -0.02989 -0.02866 1.75633 A20 2.04033 -0.00978 0.00000 -0.02207 -0.02133 2.01900 A21 2.05954 0.00014 0.00000 -0.00793 -0.00806 2.05148 A22 1.86612 0.00535 0.00000 0.07509 0.07368 1.93980 A23 0.73607 0.00013 0.00000 0.01225 0.01091 0.74698 A24 1.18556 0.00244 0.00000 0.07751 0.07661 1.26217 A25 1.07863 -0.00030 0.00000 -0.00198 -0.00370 1.07493 A26 1.40336 0.00309 0.00000 -0.01329 -0.01328 1.39008 A27 2.07177 -0.00390 0.00000 -0.02537 -0.02555 2.04622 A28 2.03695 -0.00205 0.00000 -0.00851 -0.00869 2.02826 A29 1.90687 0.00152 0.00000 0.01207 0.01182 1.91869 D1 -2.08900 -0.00647 0.00000 -0.00545 -0.00653 -2.09553 D2 0.94212 -0.00599 0.00000 -0.02589 -0.02665 0.91547 D3 -0.05942 -0.00474 0.00000 -0.05393 -0.05347 -0.11288 D4 -2.34225 -0.00415 0.00000 -0.12581 -0.12640 -2.46864 D5 -3.09341 -0.00393 0.00000 -0.03155 -0.03097 -3.12437 D6 0.90695 -0.00333 0.00000 -0.10344 -0.10390 0.80305 D7 2.30192 -0.00014 0.00000 -0.00596 -0.00500 2.29693 D8 0.00733 0.00388 0.00000 -0.03592 -0.03610 -0.02877 D9 -2.04091 0.00370 0.00000 -0.03305 -0.03206 -2.07296 D10 -2.16487 0.00224 0.00000 -0.11453 -0.11478 -2.27965 D11 -0.94815 -0.00173 0.00000 -0.03040 -0.03003 -0.97818 D12 3.04044 0.00229 0.00000 -0.06036 -0.06114 2.97931 D13 0.99221 0.00211 0.00000 -0.05749 -0.05709 0.93512 D14 0.86825 0.00065 0.00000 -0.13897 -0.13981 0.72843 D15 -0.16003 -0.00403 0.00000 0.02909 0.02892 -0.13111 D16 -0.78043 -0.00620 0.00000 0.07829 0.07828 -0.70214 D17 1.38501 -0.00331 0.00000 0.06651 0.06589 1.45089 D18 1.35246 -0.00420 0.00000 0.07940 0.07909 1.43155 D19 -2.76529 -0.00131 0.00000 0.06762 0.06669 -2.69860 D20 -2.95323 -0.00325 0.00000 0.09203 0.09195 -2.86129 D21 -0.78780 -0.00036 0.00000 0.08024 0.07955 -0.70825 D22 -1.88131 0.00234 0.00000 -0.00874 -0.00886 -1.89017 D23 0.15557 0.00181 0.00000 -0.07056 -0.07013 0.08543 D24 2.42016 -0.00047 0.00000 0.01479 0.01444 2.43460 D25 1.02382 0.00468 0.00000 -0.04807 -0.04816 0.97566 D26 3.06070 0.00415 0.00000 -0.10989 -0.10943 2.95127 D27 -0.95790 0.00187 0.00000 -0.02454 -0.02486 -0.98276 D28 -2.57930 0.00284 0.00000 -0.03266 -0.03274 -2.61204 D29 -0.23814 -0.00197 0.00000 -0.05430 -0.05422 -0.29235 D30 0.79830 0.00067 0.00000 0.00683 0.00675 0.80504 D31 3.13946 -0.00414 0.00000 -0.01481 -0.01473 3.12472 D32 -1.67333 -0.00636 0.00000 -0.01910 -0.02148 -1.69482 D33 -2.48263 -0.00567 0.00000 -0.00566 -0.00320 -2.48583 D34 2.25709 -0.00289 0.00000 -0.06333 -0.06672 2.19037 D35 1.44780 -0.00219 0.00000 -0.04989 -0.04844 1.39936 D36 -0.49890 0.00588 0.00000 -0.00093 0.00099 -0.49790 D37 1.51546 0.01532 0.00000 0.00652 0.00758 1.52305 D38 -2.42512 0.00660 0.00000 0.04448 0.04778 -2.37734 Item Value Threshold Converged? Maximum Force 0.018447 0.000450 NO RMS Force 0.005062 0.000300 NO Maximum Displacement 0.196026 0.001800 NO RMS Displacement 0.055244 0.001200 NO Predicted change in Energy=-3.394147D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.317328 -0.619730 0.505229 2 1 0 0.665145 -1.273213 1.297193 3 6 0 1.167839 -0.409146 -0.616637 4 1 0 2.176922 -0.836187 -0.565188 5 1 0 1.221933 0.588796 -1.064211 6 6 0 -1.013021 -0.115749 0.506961 7 1 0 -1.140916 0.960525 0.338244 8 1 0 -1.644183 -0.460579 1.340053 9 6 0 -0.914318 -0.607336 -2.013379 10 1 0 -1.048847 0.158619 -2.770388 11 6 0 -1.843867 -0.683257 -0.943790 12 1 0 -2.697788 0.003131 -1.006257 13 1 0 -2.160737 -1.678915 -0.618502 14 6 0 0.338729 -1.273628 -1.930431 15 1 0 0.332981 -2.310548 -1.575712 16 1 0 0.994255 -1.181075 -2.802392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084077 0.000000 3 C 1.423481 2.159179 0.000000 4 H 2.156557 2.438221 1.096932 0.000000 5 H 2.177611 3.058319 1.095051 1.786506 0.000000 6 C 1.422613 2.186420 2.470770 3.441550 2.821345 7 H 2.156749 3.028370 2.849236 3.879744 2.772746 8 H 2.137705 2.448511 3.426185 4.286241 3.885395 9 C 2.803657 3.727999 2.515063 3.421314 2.625875 10 H 3.633446 4.640380 3.142403 4.032137 2.872723 11 C 2.602778 3.415434 3.041798 4.041468 3.321408 12 H 3.429791 4.271329 3.907025 4.966064 3.963657 13 H 2.919837 3.438035 3.562546 4.419085 4.096782 14 C 2.521999 3.244087 1.777866 2.331136 2.235846 15 H 2.681311 3.072454 2.287388 2.568077 3.075397 16 H 3.422528 4.113805 2.324550 2.553963 2.491095 6 7 8 9 10 6 C 0.000000 7 H 1.096899 0.000000 8 H 1.100597 1.810092 0.000000 9 C 2.569730 2.835430 3.435076 0.000000 10 H 3.289009 3.211716 4.199233 1.085287 0.000000 11 C 1.765517 2.199948 2.303345 1.419100 2.162700 12 H 2.267686 2.268950 2.613481 2.137225 2.419781 13 H 2.242188 2.986978 2.363707 2.155811 3.040303 14 C 3.018078 3.511079 3.910122 1.421602 2.163845 15 H 3.311554 4.066389 3.979101 2.155977 3.071398 16 H 4.014461 4.359931 4.963902 2.143448 2.443373 11 12 13 14 15 11 C 0.000000 12 H 1.097366 0.000000 13 H 1.094328 1.807777 0.000000 14 C 2.466926 3.421206 2.851797 0.000000 15 H 2.790352 3.855250 2.744784 1.095930 0.000000 16 H 3.428871 4.273128 3.869263 1.094804 1.793806 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 -0.124864 1.387814 -0.202482 2 1 0 -0.260105 2.142046 -0.969337 3 6 0 -1.281277 0.740354 0.316946 4 1 0 -2.256276 1.120128 -0.012307 5 1 0 -1.327522 0.509813 1.386455 6 6 0 1.176304 0.941052 0.159721 7 1 0 1.412728 0.903163 1.230168 8 1 0 2.002794 1.393050 -0.409426 9 6 0 0.070532 -1.377985 0.213048 10 1 0 0.042882 -1.998973 1.102688 11 6 0 1.302578 -0.788407 -0.172054 12 1 0 2.175616 -1.076964 0.426904 13 1 0 1.544017 -0.772119 -1.239292 14 6 0 -1.156140 -0.910041 -0.332165 15 1 0 -1.195006 -0.750476 -1.415720 16 1 0 -2.061930 -1.426391 0.001785 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5363383 4.4781056 2.5686489 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9896960126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999689 0.001208 0.001464 -0.024851 Ang= 2.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.944792184332E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 1.0045 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 0.006684962 0.006387594 -0.006176212 2 1 -0.004583478 -0.005053303 -0.002510050 3 6 -0.003663873 -0.003623217 -0.000596112 4 1 -0.002466909 -0.000521610 -0.000156128 5 1 -0.001057892 0.000427146 0.001431086 6 6 -0.005098140 -0.001908911 -0.005596635 7 1 0.001009345 0.000185912 0.000618599 8 1 0.001365239 0.002761275 -0.001216726 9 6 0.006631743 -0.000351048 0.000665538 10 1 0.000805729 0.001368790 0.000736338 11 6 0.002868699 0.001432413 0.011492404 12 1 -0.002182550 -0.003392694 -0.001874017 13 1 0.000901720 -0.000345560 0.000767487 14 6 -0.004018900 0.000770297 -0.001241667 15 1 0.001504610 0.001467140 0.001812876 16 1 0.001299696 0.000395776 0.001843219 ------------------------------------------------------------------- Cartesian Forces: Max 0.011492404 RMS 0.003319730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009463372 RMS 0.003092832 Search for a saddle point. Step number 15 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20245 -0.00386 0.00400 0.00712 0.01224 Eigenvalues --- 0.01257 0.01629 0.01930 0.02050 0.02370 Eigenvalues --- 0.02957 0.03223 0.03504 0.04531 0.05023 Eigenvalues --- 0.05372 0.06610 0.07461 0.07539 0.08838 Eigenvalues --- 0.09243 0.10781 0.11153 0.11505 0.12853 Eigenvalues --- 0.20702 0.22085 0.22464 0.23557 0.25342 Eigenvalues --- 0.26248 0.26384 0.26567 0.27199 0.27350 Eigenvalues --- 0.36579 0.39782 0.52369 0.53012 0.65020 Eigenvalues --- 0.78038 0.83733 Eigenvectors required to have negative eigenvalues: R9 D26 D30 D33 R10 1 0.35816 -0.31843 0.27530 0.23623 0.23543 D1 R12 D23 D32 D37 1 0.20301 0.19899 -0.18752 0.18618 -0.18479 RFO step: Lambda0=7.486094502D-05 Lambda=-5.44329318D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.583 Iteration 1 RMS(Cart)= 0.04797996 RMS(Int)= 0.00392553 Iteration 2 RMS(Cart)= 0.00308120 RMS(Int)= 0.00090396 Iteration 3 RMS(Cart)= 0.00000306 RMS(Int)= 0.00090395 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04861 0.00475 0.00000 -0.00245 -0.00228 2.04633 R2 2.68999 -0.00538 0.00000 0.00512 0.00512 2.69511 R3 2.68835 0.00064 0.00000 -0.00216 -0.00142 2.68692 R4 6.49695 -0.00765 0.00000 -0.22893 -0.22958 6.26737 R5 2.07290 -0.00207 0.00000 0.00118 0.00118 2.07408 R6 2.06935 -0.00025 0.00000 0.00175 0.00175 2.07110 R7 2.07284 -0.00070 0.00000 -0.00023 0.00041 2.07325 R8 2.07983 -0.00080 0.00000 -0.00446 -0.00375 2.07607 R9 3.33634 -0.00855 0.00000 -0.00858 -0.00946 3.32689 R10 4.28531 -0.00170 0.00000 0.02782 0.02718 4.31249 R11 4.28769 0.00140 0.00000 0.15131 0.15169 4.43938 R12 4.93876 -0.00018 0.00000 -0.04833 -0.04793 4.89083 R13 2.05090 0.00035 0.00000 -0.00144 -0.00144 2.04946 R14 2.68171 0.00140 0.00000 0.00080 0.00080 2.68251 R15 2.68644 -0.00216 0.00000 0.00467 0.00467 2.69111 R16 2.07372 0.00006 0.00000 -0.00127 -0.00104 2.07268 R17 2.06798 0.00135 0.00000 0.00262 0.00286 2.07085 R18 2.07101 -0.00081 0.00000 0.00130 0.00130 2.07231 R19 2.06888 -0.00066 0.00000 0.00177 0.00177 2.07065 A1 2.06375 0.00469 0.00000 0.00182 0.00062 2.06437 A2 2.10912 -0.00049 0.00000 -0.00099 0.00115 2.11027 A3 2.10283 -0.00438 0.00000 -0.00443 -0.00586 2.09697 A4 0.92774 -0.00078 0.00000 0.04810 0.04751 0.97525 A5 2.04326 0.00018 0.00000 -0.00462 -0.00470 2.03856 A6 2.07882 -0.00245 0.00000 -0.00895 -0.00902 2.06980 A7 1.90552 0.00173 0.00000 -0.00142 -0.00152 1.90400 A8 2.04480 0.00143 0.00000 -0.00629 -0.00631 2.03849 A9 2.01109 0.00169 0.00000 0.00827 0.00886 2.01995 A10 1.90202 -0.00502 0.00000 -0.02179 -0.02155 1.88047 A11 2.36388 -0.00462 0.00000 -0.00699 -0.01053 2.35335 A12 1.93583 -0.00173 0.00000 -0.00861 -0.00838 1.92745 A13 1.70534 0.00067 0.00000 0.02638 0.02593 1.73127 A14 1.82493 0.00267 0.00000 0.00513 0.00431 1.82924 A15 2.07406 0.00245 0.00000 0.00617 0.00617 2.08023 A16 2.07230 0.00177 0.00000 0.00376 0.00376 2.07606 A17 2.10402 -0.00498 0.00000 -0.00869 -0.00870 2.09532 A18 1.86908 -0.00754 0.00000 -0.01307 -0.01397 1.85511 A19 1.75633 0.00227 0.00000 0.00807 0.00843 1.76475 A20 2.01900 0.00365 0.00000 0.01071 0.01130 2.03029 A21 2.05148 0.00255 0.00000 -0.00960 -0.00954 2.04194 A22 1.93980 -0.00491 0.00000 -0.01399 -0.01451 1.92529 A23 0.74698 -0.00082 0.00000 -0.00429 -0.00516 0.74182 A24 1.26217 -0.00393 0.00000 -0.04761 -0.04851 1.21367 A25 1.07493 -0.00185 0.00000 0.01987 0.01891 1.09384 A26 1.39008 -0.00166 0.00000 0.05092 0.05073 1.44081 A27 2.04622 0.00205 0.00000 -0.00162 -0.00164 2.04458 A28 2.02826 0.00258 0.00000 -0.00210 -0.00212 2.02614 A29 1.91869 -0.00077 0.00000 -0.00410 -0.00412 1.91457 D1 -2.09553 0.00452 0.00000 0.05177 0.05037 -2.04516 D2 0.91547 0.00265 0.00000 0.02023 0.01827 0.93374 D3 -0.11288 -0.00005 0.00000 -0.02541 -0.02546 -0.13834 D4 -2.46864 -0.00011 0.00000 -0.00553 -0.00564 -2.47428 D5 -3.12437 0.00151 0.00000 0.00574 0.00585 -3.11853 D6 0.80305 0.00145 0.00000 0.02562 0.02567 0.82872 D7 2.29693 0.00029 0.00000 0.07046 0.07120 2.36813 D8 -0.02877 -0.00052 0.00000 0.08180 0.08153 0.05276 D9 -2.07296 -0.00144 0.00000 0.08546 0.08579 -1.98717 D10 -2.27965 0.00122 0.00000 0.15793 0.15778 -2.12187 D11 -0.97818 -0.00094 0.00000 0.03868 0.03900 -0.93918 D12 2.97931 -0.00175 0.00000 0.05003 0.04933 3.02864 D13 0.93512 -0.00267 0.00000 0.05368 0.05359 0.98871 D14 0.72843 0.00000 0.00000 0.12616 0.12558 0.85401 D15 -0.13111 -0.00017 0.00000 -0.01483 -0.01524 -0.14635 D16 -0.70214 0.00016 0.00000 -0.08658 -0.08608 -0.78823 D17 1.45089 0.00094 0.00000 -0.09904 -0.09869 1.35221 D18 1.43155 0.00021 0.00000 -0.08888 -0.08885 1.34270 D19 -2.69860 0.00099 0.00000 -0.10134 -0.10145 -2.80005 D20 -2.86129 -0.00070 0.00000 -0.08761 -0.08746 -2.94874 D21 -0.70825 0.00008 0.00000 -0.10008 -0.10006 -0.80831 D22 -1.89017 -0.00076 0.00000 0.03882 0.03886 -1.85131 D23 0.08543 0.00080 0.00000 0.06437 0.06434 0.14977 D24 2.43460 0.00019 0.00000 0.04294 0.04293 2.47752 D25 0.97566 -0.00358 0.00000 0.04455 0.04459 1.02025 D26 2.95127 -0.00201 0.00000 0.07010 0.07007 3.02134 D27 -0.98276 -0.00262 0.00000 0.04867 0.04866 -0.93410 D28 -2.61204 -0.00374 0.00000 0.02811 0.02810 -2.58393 D29 -0.29235 0.00036 0.00000 0.01720 0.01721 -0.27515 D30 0.80504 -0.00104 0.00000 0.02201 0.02200 0.82705 D31 3.12472 0.00306 0.00000 0.01110 0.01111 3.13583 D32 -1.69482 0.00616 0.00000 0.03126 0.02974 -1.66508 D33 -2.48583 0.00551 0.00000 0.01322 0.01549 -2.47034 D34 2.19037 0.00374 0.00000 0.05032 0.04857 2.23894 D35 1.39936 0.00309 0.00000 0.03228 0.03432 1.43369 D36 -0.49790 -0.00297 0.00000 0.00679 0.00947 -0.48844 D37 1.52305 -0.00946 0.00000 -0.00815 -0.00628 1.51677 D38 -2.37734 -0.00657 0.00000 -0.01817 -0.01553 -2.39287 Item Value Threshold Converged? Maximum Force 0.009463 0.000450 NO RMS Force 0.003093 0.000300 NO Maximum Displacement 0.191768 0.001800 NO RMS Displacement 0.049082 0.001200 NO Predicted change in Energy=-2.622315D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.302024 -0.622897 0.505848 2 1 0 0.612038 -1.309391 1.283811 3 6 0 1.166602 -0.434079 -0.612578 4 1 0 2.160158 -0.896692 -0.553687 5 1 0 1.264183 0.572040 -1.036101 6 6 0 -1.011371 -0.078365 0.493088 7 1 0 -1.099692 0.995253 0.285228 8 1 0 -1.652400 -0.359099 1.339975 9 6 0 -0.923474 -0.596448 -2.004971 10 1 0 -1.078388 0.173790 -2.752590 11 6 0 -1.839783 -0.708840 -0.926644 12 1 0 -2.744808 -0.092583 -0.991110 13 1 0 -2.092053 -1.721301 -0.591746 14 6 0 0.342265 -1.245383 -1.935884 15 1 0 0.350009 -2.294179 -1.615672 16 1 0 0.996147 -1.120119 -2.806172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082871 0.000000 3 C 1.426192 2.161019 0.000000 4 H 2.156441 2.437907 1.097557 0.000000 5 H 2.175140 3.057298 1.095979 1.786805 0.000000 6 C 1.421859 2.185434 2.468319 3.438604 2.817729 7 H 2.152182 3.039501 2.825798 3.861328 2.740972 8 H 2.141292 2.456398 3.429994 4.290753 3.875464 9 C 2.794057 3.698942 2.516653 3.421281 2.662690 10 H 3.627349 4.620595 3.160559 4.058237 2.931310 11 C 2.578131 3.355324 3.035207 4.021681 3.359649 12 H 3.435885 4.233710 3.944495 4.989652 4.063959 13 H 2.853561 3.316548 3.503742 4.331597 4.089155 14 C 2.520151 3.231611 1.757522 2.310150 2.227682 15 H 2.701173 3.073348 2.265611 2.521393 3.063793 16 H 3.420308 4.112338 2.304681 2.545296 2.463411 6 7 8 9 10 6 C 0.000000 7 H 1.097115 0.000000 8 H 1.098611 1.803399 0.000000 9 C 2.552731 2.794561 3.431665 0.000000 10 H 3.256148 3.146997 4.166839 1.084527 0.000000 11 C 1.760513 2.218175 2.301085 1.419521 2.166295 12 H 2.282072 2.349220 2.588115 2.144540 2.439411 13 H 2.245880 3.022173 2.404253 2.151296 3.047644 14 C 3.015654 3.468865 3.936424 1.424074 2.167790 15 H 3.348142 4.066376 4.060791 2.157684 3.069816 16 H 4.000062 4.292329 4.978401 2.145017 2.445560 11 12 13 14 15 11 C 0.000000 12 H 1.096813 0.000000 13 H 1.095844 1.799529 0.000000 14 C 2.463286 3.428056 2.821189 0.000000 15 H 2.789847 3.849025 2.709295 1.096617 0.000000 16 H 3.426991 4.283109 3.847347 1.095743 1.792540 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 -0.092307 1.382500 -0.210365 2 1 0 -0.193644 2.104923 -1.010643 3 6 0 -1.273158 0.759322 0.290898 4 1 0 -2.231784 1.148961 -0.074955 5 1 0 -1.350201 0.571261 1.367870 6 6 0 1.188309 0.915795 0.194473 7 1 0 1.374343 0.855834 1.274036 8 1 0 2.046263 1.372322 -0.317821 9 6 0 0.060131 -1.373960 0.220265 10 1 0 0.046915 -1.992828 1.110787 11 6 0 1.285732 -0.796426 -0.203288 12 1 0 2.188493 -1.131461 0.321853 13 1 0 1.467972 -0.752411 -1.282975 14 6 0 -1.173697 -0.891980 -0.302562 15 1 0 -1.239226 -0.760191 -1.389257 16 1 0 -2.079183 -1.387922 0.064574 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5697025 4.4851536 2.5819324 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.1416054981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000568 -0.000417 0.007635 Ang= 0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.922509827031E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 1.0044 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 0.004710474 0.005024688 -0.005260006 2 1 -0.003999009 -0.004075589 -0.001700249 3 6 -0.003188749 -0.003093604 -0.002226340 4 1 -0.001994056 -0.000067812 0.000235279 5 1 -0.000969651 0.000630806 0.001502270 6 6 -0.002328331 -0.001105251 -0.002950320 7 1 0.000012954 -0.000107340 -0.000419540 8 1 0.000878819 0.001544430 -0.001033009 9 6 0.003877103 -0.000035301 0.001685414 10 1 0.000732721 0.001271222 0.000807487 11 6 0.001617035 0.000075295 0.006541408 12 1 -0.000509755 -0.001881137 -0.001002661 13 1 0.000993577 0.000068179 0.001398652 14 6 -0.001227666 0.000784386 -0.000011151 15 1 0.000718888 0.000923620 0.001276667 16 1 0.000675647 0.000043407 0.001156099 ------------------------------------------------------------------- Cartesian Forces: Max 0.006541408 RMS 0.002252042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008294398 RMS 0.002581311 Search for a saddle point. Step number 16 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20689 -0.00296 0.00285 0.00714 0.01221 Eigenvalues --- 0.01306 0.01626 0.01910 0.02038 0.02366 Eigenvalues --- 0.02868 0.03239 0.03520 0.04506 0.04963 Eigenvalues --- 0.05496 0.06671 0.07454 0.07710 0.08832 Eigenvalues --- 0.09638 0.10788 0.11161 0.11511 0.12848 Eigenvalues --- 0.20676 0.22143 0.22522 0.23640 0.25585 Eigenvalues --- 0.26265 0.26390 0.26578 0.27199 0.27350 Eigenvalues --- 0.36771 0.39882 0.52457 0.53369 0.65150 Eigenvalues --- 0.78212 0.86545 Eigenvectors required to have negative eigenvalues: R9 D26 D30 D33 R10 1 0.35475 -0.31625 0.28059 0.23701 0.23236 D1 R12 D32 D37 D3 1 0.20987 0.19705 0.18890 -0.18289 -0.18253 RFO step: Lambda0=1.319973414D-04 Lambda=-5.71941102D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.468 Iteration 1 RMS(Cart)= 0.03842407 RMS(Int)= 0.00440315 Iteration 2 RMS(Cart)= 0.00350781 RMS(Int)= 0.00075945 Iteration 3 RMS(Cart)= 0.00000994 RMS(Int)= 0.00075935 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00075935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04633 0.00428 0.00000 0.01609 0.01693 2.06326 R2 2.69511 -0.00368 0.00000 -0.01155 -0.01155 2.68356 R3 2.68692 -0.00066 0.00000 0.00581 0.00629 2.69322 R4 6.26737 -0.00652 0.00000 -0.23321 -0.23432 6.03304 R5 2.07408 -0.00176 0.00000 -0.00596 -0.00596 2.06812 R6 2.07110 -0.00009 0.00000 0.00284 0.00284 2.07394 R7 2.07325 -0.00069 0.00000 0.00330 0.00330 2.07655 R8 2.07607 -0.00030 0.00000 -0.00046 -0.00033 2.07574 R9 3.32689 -0.00650 0.00000 -0.04418 -0.04260 3.28429 R10 4.31249 -0.00143 0.00000 -0.06685 -0.06641 4.24608 R11 4.43938 0.00050 0.00000 -0.10593 -0.10634 4.33304 R12 4.89083 0.00002 0.00000 -0.01981 -0.02006 4.87077 R13 2.04946 0.00024 0.00000 0.00302 0.00302 2.05248 R14 2.68251 -0.00041 0.00000 0.00015 0.00015 2.68265 R15 2.69111 -0.00053 0.00000 -0.00378 -0.00378 2.68732 R16 2.07268 -0.00008 0.00000 -0.00272 -0.00287 2.06980 R17 2.07085 0.00069 0.00000 -0.00051 -0.00069 2.07015 R18 2.07231 -0.00051 0.00000 0.00004 0.00004 2.07234 R19 2.07065 -0.00051 0.00000 -0.00148 -0.00148 2.06917 A1 2.06437 0.00469 0.00000 0.01899 0.01699 2.08135 A2 2.11027 -0.00028 0.00000 -0.03615 -0.03836 2.07191 A3 2.09697 -0.00458 0.00000 0.00066 -0.00110 2.09587 A4 0.97525 -0.00069 0.00000 0.09772 0.09784 1.07308 A5 2.03856 -0.00017 0.00000 -0.00807 -0.00830 2.03026 A6 2.06980 -0.00265 0.00000 -0.02890 -0.02912 2.04068 A7 1.90400 0.00167 0.00000 0.01220 0.01188 1.91588 A8 2.03849 0.00104 0.00000 0.01727 0.01719 2.05568 A9 2.01995 0.00179 0.00000 -0.01460 -0.01547 2.00447 A10 1.88047 -0.00415 0.00000 -0.00767 -0.00609 1.87437 A11 2.35335 -0.00416 0.00000 0.00023 0.00190 2.35525 A12 1.92745 -0.00117 0.00000 -0.00299 -0.00265 1.92480 A13 1.73127 0.00041 0.00000 -0.01030 -0.01081 1.72046 A14 1.82924 0.00172 0.00000 0.01958 0.01948 1.84872 A15 2.08023 0.00210 0.00000 -0.01062 -0.01084 2.06939 A16 2.07606 0.00165 0.00000 -0.00867 -0.00891 2.06715 A17 2.09532 -0.00436 0.00000 0.00973 0.00950 2.10482 A18 1.85511 -0.00670 0.00000 -0.00149 -0.00082 1.85429 A19 1.76475 0.00212 0.00000 -0.01061 -0.01052 1.75423 A20 2.03029 0.00343 0.00000 0.01039 0.01058 2.04088 A21 2.04194 0.00174 0.00000 0.02235 0.02194 2.06387 A22 1.92529 -0.00367 0.00000 -0.01209 -0.01255 1.91275 A23 0.74182 -0.00054 0.00000 0.00793 0.00799 0.74981 A24 1.21367 -0.00286 0.00000 0.01993 0.02037 1.23404 A25 1.09384 -0.00162 0.00000 0.00406 0.00468 1.09852 A26 1.44081 -0.00144 0.00000 0.02197 0.02027 1.46109 A27 2.04458 0.00092 0.00000 -0.00074 -0.00074 2.04384 A28 2.02614 0.00172 0.00000 0.00626 0.00626 2.03240 A29 1.91457 -0.00038 0.00000 -0.00236 -0.00236 1.91220 D1 -2.04516 0.00386 0.00000 0.04013 0.03969 -2.00547 D2 0.93374 0.00229 0.00000 -0.07469 -0.07463 0.85912 D3 -0.13834 -0.00045 0.00000 -0.15229 -0.15318 -0.29152 D4 -2.47428 0.00021 0.00000 -0.12731 -0.12839 -2.60267 D5 -3.11853 0.00070 0.00000 -0.03480 -0.03372 3.13094 D6 0.82872 0.00136 0.00000 -0.00981 -0.00893 0.81979 D7 2.36813 0.00054 0.00000 0.15156 0.15002 2.51815 D8 0.05276 -0.00080 0.00000 0.15345 0.15260 0.20536 D9 -1.98717 -0.00113 0.00000 0.14291 0.14160 -1.84557 D10 -2.12187 0.00022 0.00000 0.13310 0.13195 -1.98992 D11 -0.93918 -0.00019 0.00000 0.03621 0.03637 -0.90281 D12 3.02864 -0.00153 0.00000 0.03809 0.03895 3.06759 D13 0.98871 -0.00186 0.00000 0.02755 0.02794 1.01665 D14 0.85401 -0.00051 0.00000 0.01774 0.01830 0.87231 D15 -0.14635 0.00028 0.00000 0.06645 0.06788 -0.07847 D16 -0.78823 0.00101 0.00000 0.01397 0.01345 -0.77478 D17 1.35221 0.00116 0.00000 0.03344 0.03276 1.38496 D18 1.34270 0.00075 0.00000 0.02539 0.02518 1.36788 D19 -2.80005 0.00090 0.00000 0.04486 0.04448 -2.75557 D20 -2.94874 0.00015 0.00000 0.02424 0.02404 -2.92470 D21 -0.80831 0.00030 0.00000 0.04370 0.04335 -0.76496 D22 -1.85131 -0.00042 0.00000 0.03137 0.03153 -1.81978 D23 0.14977 0.00041 0.00000 0.01527 0.01523 0.16500 D24 2.47752 0.00052 0.00000 0.03385 0.03367 2.51119 D25 1.02025 -0.00272 0.00000 -0.01002 -0.00982 1.01043 D26 3.02134 -0.00189 0.00000 -0.02612 -0.02612 2.99521 D27 -0.93410 -0.00178 0.00000 -0.00754 -0.00768 -0.94178 D28 -2.58393 -0.00266 0.00000 -0.04293 -0.04293 -2.62686 D29 -0.27515 -0.00026 0.00000 -0.04039 -0.04039 -0.31553 D30 0.82705 -0.00044 0.00000 -0.00133 -0.00133 0.82572 D31 3.13583 0.00196 0.00000 0.00121 0.00121 3.13705 D32 -1.66508 0.00531 0.00000 0.00692 0.00669 -1.65839 D33 -2.47034 0.00486 0.00000 0.00522 0.00518 -2.46515 D34 2.23894 0.00307 0.00000 -0.02499 -0.02458 2.21436 D35 1.43369 0.00262 0.00000 -0.02669 -0.02608 1.40760 D36 -0.48844 -0.00236 0.00000 -0.03174 -0.03342 -0.52186 D37 1.51677 -0.00829 0.00000 -0.03035 -0.03146 1.48530 D38 -2.39287 -0.00524 0.00000 -0.00410 -0.00549 -2.39835 Item Value Threshold Converged? Maximum Force 0.008294 0.000450 NO RMS Force 0.002581 0.000300 NO Maximum Displacement 0.182265 0.001800 NO RMS Displacement 0.039260 0.001200 NO Predicted change in Energy=-2.589137D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306092 -0.620831 0.479759 2 1 0 0.546030 -1.405841 1.199675 3 6 0 1.167360 -0.409605 -0.629397 4 1 0 2.167267 -0.848696 -0.557963 5 1 0 1.238697 0.615418 -1.015019 6 6 0 -1.009725 -0.073309 0.476966 7 1 0 -1.118189 0.998114 0.258369 8 1 0 -1.626473 -0.349604 1.342899 9 6 0 -0.914982 -0.616077 -1.995375 10 1 0 -1.055389 0.169447 -2.732194 11 6 0 -1.833055 -0.706713 -0.916400 12 1 0 -2.727335 -0.076731 -0.971655 13 1 0 -2.107159 -1.702429 -0.551039 14 6 0 0.351166 -1.259602 -1.924445 15 1 0 0.363140 -2.302925 -1.586893 16 1 0 1.004014 -1.148907 -2.796495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091829 0.000000 3 C 1.420079 2.173486 0.000000 4 H 2.143073 2.455221 1.094403 0.000000 5 H 2.152307 3.077360 1.097481 1.792978 0.000000 6 C 1.425188 2.172171 2.465123 3.430099 2.784917 7 H 2.167619 3.071592 2.827284 3.856336 2.706083 8 H 2.133866 2.419901 3.420388 4.272567 3.834090 9 C 2.759951 3.600920 2.498935 3.408889 2.667586 10 H 3.576983 4.528319 3.114108 4.018632 2.900071 11 C 2.555892 3.259847 3.028718 4.018857 3.345657 12 H 3.406512 4.146821 3.923849 4.972343 4.026209 13 H 2.838340 3.192550 3.521364 4.358855 4.096638 14 C 2.488022 3.133606 1.750948 2.309619 2.265054 15 H 2.665285 2.933116 2.268971 2.535419 3.100059 16 H 3.391135 4.030526 2.295553 2.540533 2.518249 6 7 8 9 10 6 C 0.000000 7 H 1.098860 0.000000 8 H 1.098434 1.803025 0.000000 9 C 2.532991 2.779616 3.423639 0.000000 10 H 3.218652 3.103885 4.147522 1.086124 0.000000 11 C 1.737971 2.190331 2.296658 1.419598 2.160909 12 H 2.246930 2.292946 2.577502 2.150237 2.440391 13 H 2.217022 2.987664 2.376594 2.165075 3.060650 14 C 3.004345 3.467126 3.926155 1.422071 2.161720 15 H 3.333986 4.061550 4.044466 2.155438 3.071899 16 H 3.990940 4.294839 4.969198 2.146683 2.446085 11 12 13 14 15 11 C 0.000000 12 H 1.095293 0.000000 13 H 1.095478 1.790092 0.000000 14 C 2.468332 3.432806 2.850561 0.000000 15 H 2.796557 3.858173 2.745171 1.096635 0.000000 16 H 3.432092 4.289821 3.876577 1.094958 1.790423 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 -0.094046 1.360595 -0.218335 2 1 0 -0.167316 1.977790 -1.115994 3 6 0 -1.268004 0.759810 0.308454 4 1 0 -2.221129 1.168252 -0.041467 5 1 0 -1.304849 0.609984 1.395035 6 6 0 1.190419 0.899854 0.192797 7 1 0 1.389250 0.832323 1.271407 8 1 0 2.037279 1.374016 -0.321554 9 6 0 0.049458 -1.361518 0.213915 10 1 0 0.026180 -1.952403 1.124946 11 6 0 1.283982 -0.791857 -0.194372 12 1 0 2.180895 -1.111068 0.347215 13 1 0 1.501510 -0.739683 -1.266767 14 6 0 -1.180209 -0.875946 -0.309941 15 1 0 -1.240611 -0.737487 -1.396122 16 1 0 -2.090810 -1.367352 0.048193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6618189 4.4700284 2.6181942 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5039710293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002274 -0.000038 0.002418 Ang= 0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.914040092961E-01 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 1.0043 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 -0.002381335 -0.002068264 0.001445844 2 1 -0.000865219 0.001948039 -0.002942662 3 6 -0.000764187 -0.000965106 0.002061687 4 1 -0.000176690 -0.000738377 -0.001685500 5 1 -0.000270231 -0.001159197 -0.001466705 6 6 0.000921588 0.001654872 -0.000042231 7 1 0.002372626 0.000212700 0.002011107 8 1 -0.000575779 0.001487967 -0.001328715 9 6 0.002624282 0.002600488 -0.001445802 10 1 -0.000035025 0.000100726 -0.000045180 11 6 -0.000102174 -0.001546381 0.008316346 12 1 -0.002173323 -0.001556767 -0.003605605 13 1 0.001124222 -0.001685621 -0.001231234 14 6 -0.001276055 0.000654043 -0.001865937 15 1 0.000961292 0.000778324 0.001331412 16 1 0.000616006 0.000282555 0.000493177 ------------------------------------------------------------------- Cartesian Forces: Max 0.008316346 RMS 0.001927004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003616476 RMS 0.001562969 Search for a saddle point. Step number 17 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20704 0.00104 0.00641 0.00841 0.01227 Eigenvalues --- 0.01314 0.01699 0.01929 0.02037 0.02400 Eigenvalues --- 0.02864 0.03266 0.03527 0.04503 0.04989 Eigenvalues --- 0.05613 0.06687 0.07491 0.07917 0.08845 Eigenvalues --- 0.09899 0.10796 0.11160 0.11443 0.12832 Eigenvalues --- 0.20735 0.22238 0.22612 0.23665 0.25882 Eigenvalues --- 0.26303 0.26404 0.26607 0.27200 0.27350 Eigenvalues --- 0.36746 0.40010 0.52429 0.53628 0.65233 Eigenvalues --- 0.78265 0.86550 Eigenvectors required to have negative eigenvalues: R9 D26 D30 D33 R10 1 -0.35582 0.31764 -0.28031 -0.23775 -0.23279 D1 R12 D32 D23 D37 1 -0.20694 -0.19730 -0.18919 0.18156 0.18059 RFO step: Lambda0=2.452220410D-05 Lambda=-3.02214372D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.656 Iteration 1 RMS(Cart)= 0.04565510 RMS(Int)= 0.00250688 Iteration 2 RMS(Cart)= 0.00196670 RMS(Int)= 0.00089893 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00089893 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06326 -0.00181 0.00000 -0.01297 -0.01270 2.05055 R2 2.68356 -0.00031 0.00000 0.00774 0.00774 2.69130 R3 2.69322 -0.00025 0.00000 -0.00703 -0.00612 2.68709 R4 6.03304 -0.00362 0.00000 -0.20781 -0.20864 5.82440 R5 2.06812 0.00002 0.00000 0.00193 0.00193 2.07005 R6 2.07394 -0.00058 0.00000 -0.00029 -0.00029 2.07365 R7 2.07655 -0.00102 0.00000 -0.00378 -0.00326 2.07329 R8 2.07574 -0.00053 0.00000 -0.00450 -0.00362 2.07212 R9 3.28429 -0.00226 0.00000 0.01191 0.01122 3.29551 R10 4.24608 0.00051 0.00000 0.04846 0.04828 4.29436 R11 4.33304 0.00204 0.00000 0.16735 0.16767 4.50071 R12 4.87077 0.00043 0.00000 -0.06288 -0.06283 4.80794 R13 2.05248 0.00011 0.00000 -0.00202 -0.00202 2.05045 R14 2.68265 0.00332 0.00000 0.00140 0.00140 2.68405 R15 2.68732 -0.00051 0.00000 0.00270 0.00270 2.69003 R16 2.06980 -0.00035 0.00000 -0.00197 -0.00192 2.06789 R17 2.07015 0.00124 0.00000 0.00195 0.00208 2.07223 R18 2.07234 -0.00032 0.00000 0.00161 0.00161 2.07395 R19 2.06917 0.00000 0.00000 0.00090 0.00090 2.07007 A1 2.08135 -0.00084 0.00000 -0.00942 -0.01022 2.07113 A2 2.07191 0.00167 0.00000 0.01266 0.01470 2.08661 A3 2.09587 -0.00099 0.00000 -0.00629 -0.00765 2.08822 A4 1.07308 -0.00122 0.00000 0.03557 0.03565 1.10873 A5 2.03026 0.00192 0.00000 0.00874 0.00867 2.03893 A6 2.04068 0.00191 0.00000 0.00779 0.00773 2.04841 A7 1.91588 -0.00083 0.00000 -0.00204 -0.00213 1.91375 A8 2.05568 0.00140 0.00000 0.00093 0.00105 2.05673 A9 2.00447 0.00057 0.00000 0.03059 0.03027 2.03474 A10 1.87437 -0.00240 0.00000 -0.03230 -0.03204 1.84233 A11 2.35525 -0.00242 0.00000 -0.02865 -0.03155 2.32371 A12 1.92480 -0.00096 0.00000 -0.01028 -0.00990 1.91491 A13 1.72046 0.00019 0.00000 0.02722 0.02723 1.74769 A14 1.84872 0.00101 0.00000 -0.02257 -0.02310 1.82562 A15 2.06939 -0.00010 0.00000 0.00653 0.00652 2.07591 A16 2.06715 -0.00067 0.00000 0.00749 0.00748 2.07463 A17 2.10482 0.00052 0.00000 -0.01135 -0.01136 2.09346 A18 1.85429 -0.00226 0.00000 -0.00931 -0.00995 1.84435 A19 1.75423 0.00088 0.00000 0.01490 0.01505 1.76928 A20 2.04088 -0.00029 0.00000 -0.00716 -0.00643 2.03445 A21 2.06387 0.00183 0.00000 -0.00690 -0.00682 2.05706 A22 1.91275 -0.00171 0.00000 -0.00721 -0.00837 1.90437 A23 0.74981 -0.00073 0.00000 -0.00601 -0.00714 0.74266 A24 1.23404 -0.00197 0.00000 -0.04640 -0.04699 1.18705 A25 1.09852 -0.00061 0.00000 0.01463 0.01407 1.11260 A26 1.46109 -0.00069 0.00000 0.04137 0.04149 1.50257 A27 2.04384 0.00149 0.00000 0.00369 0.00366 2.04750 A28 2.03240 0.00084 0.00000 0.00523 0.00520 2.03760 A29 1.91220 -0.00025 0.00000 0.00147 0.00143 1.91363 D1 -2.00547 0.00337 0.00000 0.04275 0.04106 -1.96441 D2 0.85912 0.00260 0.00000 0.02965 0.02747 0.88659 D3 -0.29152 0.00138 0.00000 -0.00730 -0.00716 -0.29868 D4 -2.60267 -0.00166 0.00000 -0.02285 -0.02276 -2.62543 D5 3.13094 0.00172 0.00000 0.00293 0.00284 3.13378 D6 0.81979 -0.00132 0.00000 -0.01261 -0.01276 0.80703 D7 2.51815 -0.00107 0.00000 0.05553 0.05634 2.57449 D8 0.20536 -0.00176 0.00000 0.03594 0.03559 0.24095 D9 -1.84557 -0.00172 0.00000 0.06815 0.06912 -1.77645 D10 -1.98992 0.00022 0.00000 0.13592 0.13452 -1.85540 D11 -0.90281 -0.00181 0.00000 0.04185 0.04224 -0.86057 D12 3.06759 -0.00250 0.00000 0.02226 0.02149 3.08908 D13 1.01665 -0.00246 0.00000 0.05447 0.05503 1.07167 D14 0.87231 -0.00053 0.00000 0.12224 0.12042 0.99273 D15 -0.07847 -0.00038 0.00000 -0.01626 -0.01601 -0.09448 D16 -0.77478 -0.00273 0.00000 -0.09190 -0.09147 -0.86625 D17 1.38496 -0.00121 0.00000 -0.09647 -0.09622 1.28874 D18 1.36788 -0.00199 0.00000 -0.09038 -0.09021 1.27766 D19 -2.75557 -0.00047 0.00000 -0.09495 -0.09497 -2.85054 D20 -2.92470 -0.00266 0.00000 -0.09775 -0.09773 -3.02244 D21 -0.76496 -0.00114 0.00000 -0.10232 -0.10249 -0.86745 D22 -1.81978 -0.00061 0.00000 0.04803 0.04782 -1.77196 D23 0.16500 -0.00013 0.00000 0.06910 0.06934 0.23434 D24 2.51119 -0.00111 0.00000 0.03950 0.03948 2.55067 D25 1.01043 -0.00165 0.00000 0.05911 0.05890 1.06933 D26 2.99521 -0.00117 0.00000 0.08018 0.08042 3.07563 D27 -0.94178 -0.00214 0.00000 0.05058 0.05056 -0.89122 D28 -2.62686 -0.00202 0.00000 0.00786 0.00784 -2.61902 D29 -0.31553 0.00024 0.00000 0.02042 0.02043 -0.29510 D30 0.82572 -0.00108 0.00000 -0.00305 -0.00306 0.82265 D31 3.13705 0.00118 0.00000 0.00951 0.00952 -3.13662 D32 -1.65839 0.00219 0.00000 0.02172 0.02062 -1.63777 D33 -2.46515 0.00228 0.00000 0.01114 0.01350 -2.45165 D34 2.21436 0.00162 0.00000 0.04878 0.04744 2.26180 D35 1.40760 0.00171 0.00000 0.03820 0.04032 1.44792 D36 -0.52186 -0.00093 0.00000 0.00810 0.01075 -0.51111 D37 1.48530 -0.00226 0.00000 0.00369 0.00563 1.49094 D38 -2.39835 -0.00271 0.00000 -0.02389 -0.02141 -2.41977 Item Value Threshold Converged? Maximum Force 0.003616 0.000450 NO RMS Force 0.001563 0.000300 NO Maximum Displacement 0.177582 0.001800 NO RMS Displacement 0.045871 0.001200 NO Predicted change in Energy=-1.657563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.288902 -0.625619 0.491659 2 1 0 0.501951 -1.426817 1.191766 3 6 0 1.165603 -0.433448 -0.614118 4 1 0 2.152791 -0.903851 -0.549790 5 1 0 1.267716 0.586603 -1.005521 6 6 0 -1.003848 -0.033613 0.475490 7 1 0 -1.076670 1.031164 0.221216 8 1 0 -1.655901 -0.255631 1.328652 9 6 0 -0.922104 -0.601246 -1.987838 10 1 0 -1.084358 0.193253 -2.708798 11 6 0 -1.821637 -0.733415 -0.896633 12 1 0 -2.757673 -0.170508 -0.963088 13 1 0 -2.035720 -1.743920 -0.528484 14 6 0 0.350661 -1.237005 -1.940576 15 1 0 0.377290 -2.287787 -1.624939 16 1 0 1.004454 -1.096451 -2.808204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085107 0.000000 3 C 1.424176 2.165279 0.000000 4 H 2.153163 2.455969 1.095425 0.000000 5 H 2.160811 3.077064 1.097327 1.792345 0.000000 6 C 1.421948 2.172901 2.460413 3.431163 2.781737 7 H 2.163992 3.078260 2.805470 3.842936 2.683033 8 H 2.149351 2.459012 3.430286 4.295913 3.834743 9 C 2.759535 3.580416 2.504752 3.408009 2.677917 10 H 3.577614 4.511696 3.137318 4.042782 2.930550 11 C 2.528508 3.200199 3.015527 3.993173 3.361310 12 H 3.406617 4.104492 3.947533 4.982095 4.096190 13 H 2.774015 3.082140 3.460223 4.271978 4.070822 14 C 2.508660 3.141733 1.751949 2.300641 2.245186 15 H 2.692694 2.947988 2.254277 2.494719 3.072238 16 H 3.409222 4.044924 2.297728 2.540907 2.480251 6 7 8 9 10 6 C 0.000000 7 H 1.097137 0.000000 8 H 1.096518 1.793813 0.000000 9 C 2.529204 2.751104 3.414237 0.000000 10 H 3.193374 3.047481 4.102336 1.085052 0.000000 11 C 1.743910 2.217725 2.282025 1.420337 2.164772 12 H 2.272477 2.381673 2.544253 2.145918 2.445365 13 H 2.235592 3.030333 2.410025 2.162304 3.067817 14 C 3.019970 3.443140 3.959449 1.423500 2.166813 15 H 3.376483 4.066660 4.121556 2.159755 3.076804 16 H 3.993187 4.246788 4.989794 2.151709 2.456898 11 12 13 14 15 11 C 0.000000 12 H 1.094278 0.000000 13 H 1.096579 1.784859 0.000000 14 C 2.462174 3.428504 2.818827 0.000000 15 H 2.789584 3.840431 2.705665 1.097488 0.000000 16 H 3.431135 4.291319 3.854737 1.095435 1.792409 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 -0.003314 1.361860 -0.229251 2 1 0 -0.032756 1.949410 -1.141049 3 6 0 -1.222819 0.833993 0.283040 4 1 0 -2.150607 1.277114 -0.094861 5 1 0 -1.295675 0.695520 1.369154 6 6 0 1.236961 0.837298 0.227352 7 1 0 1.386274 0.743970 1.310267 8 1 0 2.142824 1.244654 -0.237219 9 6 0 -0.015672 -1.359922 0.225482 10 1 0 -0.041296 -1.943081 1.140145 11 6 0 1.228630 -0.846230 -0.227496 12 1 0 2.127503 -1.253338 0.245510 13 1 0 1.391674 -0.778614 -1.309776 14 6 0 -1.232834 -0.824196 -0.282323 15 1 0 -1.312090 -0.696673 -1.369491 16 1 0 -2.161563 -1.255779 0.106493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6574861 4.4758006 2.6229845 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5291958081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999629 0.000979 -0.000809 0.027209 Ang= 3.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.901357603869E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 1.0043 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 0.001299584 -0.000100861 -0.003091829 2 1 -0.000788213 0.000312591 0.000058219 3 6 -0.001349226 -0.000621792 0.000686294 4 1 -0.000919977 -0.000297849 -0.000375586 5 1 -0.000056528 -0.000272978 0.000363741 6 6 -0.001733528 -0.000139295 -0.001342650 7 1 0.001676999 0.000340675 0.000676286 8 1 0.000943640 0.000546013 0.000242588 9 6 0.003240349 0.000196755 -0.000155103 10 1 0.000086564 0.000075751 -0.000015853 11 6 -0.001469157 -0.001113743 0.003158449 12 1 -0.001312400 -0.000006975 -0.001310390 13 1 0.001565064 -0.000662226 -0.000303485 14 6 -0.001184451 0.000693124 0.000365741 15 1 0.000104100 0.000788515 0.000371985 16 1 -0.000102822 0.000262295 0.000671594 ------------------------------------------------------------------- Cartesian Forces: Max 0.003240349 RMS 0.001109564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003033459 RMS 0.001020295 Search for a saddle point. Step number 18 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20720 0.00214 0.00645 0.00814 0.01231 Eigenvalues --- 0.01313 0.01763 0.01929 0.02071 0.02482 Eigenvalues --- 0.02865 0.03296 0.03558 0.04518 0.05018 Eigenvalues --- 0.05657 0.06687 0.07483 0.08002 0.08866 Eigenvalues --- 0.09957 0.10808 0.11172 0.11457 0.12842 Eigenvalues --- 0.20639 0.22279 0.22644 0.23704 0.25967 Eigenvalues --- 0.26321 0.26420 0.26635 0.27200 0.27352 Eigenvalues --- 0.36896 0.40125 0.52453 0.53661 0.65382 Eigenvalues --- 0.78285 0.86816 Eigenvectors required to have negative eigenvalues: R9 D26 D30 D33 R10 1 -0.35775 0.31324 -0.28078 -0.23777 -0.23612 D1 R12 D32 D3 D23 1 -0.20620 -0.19514 -0.18929 0.17896 0.17773 RFO step: Lambda0=2.883406976D-05 Lambda=-1.01523335D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.997 Iteration 1 RMS(Cart)= 0.05163323 RMS(Int)= 0.00296056 Iteration 2 RMS(Cart)= 0.00201542 RMS(Int)= 0.00108487 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00108486 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00108486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05055 0.00070 0.00000 -0.00017 -0.00069 2.04986 R2 2.69130 -0.00212 0.00000 -0.00097 -0.00097 2.69034 R3 2.68709 0.00008 0.00000 0.00397 0.00445 2.69154 R4 5.82440 -0.00226 0.00000 -0.20092 -0.20038 5.62402 R5 2.07005 -0.00072 0.00000 -0.00094 -0.00094 2.06911 R6 2.07365 -0.00039 0.00000 0.00120 0.00120 2.07485 R7 2.07329 -0.00054 0.00000 0.00055 0.00166 2.07495 R8 2.07212 -0.00019 0.00000 -0.00025 0.00029 2.07241 R9 3.29551 -0.00222 0.00000 -0.03070 -0.03292 3.26259 R10 4.29436 -0.00024 0.00000 -0.00091 -0.00183 4.29253 R11 4.50071 0.00112 0.00000 0.17708 0.17716 4.67787 R12 4.80794 0.00078 0.00000 -0.01494 -0.01420 4.79374 R13 2.05045 0.00005 0.00000 -0.00225 -0.00225 2.04820 R14 2.68405 0.00059 0.00000 0.00589 0.00589 2.68994 R15 2.69003 -0.00179 0.00000 0.00142 0.00142 2.69145 R16 2.06789 0.00039 0.00000 0.00308 0.00327 2.07115 R17 2.07223 0.00035 0.00000 0.00476 0.00486 2.07710 R18 2.07395 -0.00065 0.00000 -0.00145 -0.00145 2.07250 R19 2.07007 -0.00056 0.00000 -0.00043 -0.00043 2.06964 A1 2.07113 0.00069 0.00000 0.00965 0.00909 2.08022 A2 2.08661 0.00020 0.00000 0.00140 0.00235 2.08895 A3 2.08822 -0.00092 0.00000 -0.00955 -0.01007 2.07816 A4 1.10873 -0.00055 0.00000 0.02237 0.02092 1.12966 A5 2.03893 0.00021 0.00000 -0.00519 -0.00530 2.03363 A6 2.04841 -0.00023 0.00000 -0.01241 -0.01252 2.03589 A7 1.91375 0.00025 0.00000 -0.00112 -0.00127 1.91248 A8 2.05673 0.00011 0.00000 -0.03249 -0.03329 2.02344 A9 2.03474 0.00010 0.00000 -0.02457 -0.02376 2.01098 A10 1.84233 -0.00137 0.00000 -0.00813 -0.00823 1.83410 A11 2.32371 -0.00130 0.00000 -0.00068 -0.00474 2.31896 A12 1.91491 -0.00016 0.00000 0.00532 0.00368 1.91859 A13 1.74769 0.00046 0.00000 0.04619 0.04623 1.79392 A14 1.82562 0.00095 0.00000 0.03487 0.03357 1.85919 A15 2.07591 0.00111 0.00000 0.00845 0.00842 2.08433 A16 2.07463 0.00067 0.00000 0.00680 0.00677 2.08140 A17 2.09346 -0.00208 0.00000 -0.01104 -0.01107 2.08239 A18 1.84435 -0.00273 0.00000 -0.02798 -0.02968 1.81466 A19 1.76928 0.00081 0.00000 0.00662 0.00628 1.77556 A20 2.03445 0.00135 0.00000 0.02941 0.02968 2.06413 A21 2.05706 0.00044 0.00000 -0.02377 -0.02346 2.03360 A22 1.90437 -0.00094 0.00000 0.00000 0.00016 1.90453 A23 0.74266 -0.00033 0.00000 -0.00855 -0.00968 0.73298 A24 1.18705 -0.00125 0.00000 -0.05345 -0.05471 1.13234 A25 1.11260 -0.00065 0.00000 0.01916 0.01674 1.12934 A26 1.50257 -0.00034 0.00000 0.05722 0.05624 1.55881 A27 2.04750 0.00024 0.00000 -0.01340 -0.01363 2.03387 A28 2.03760 0.00027 0.00000 -0.01570 -0.01593 2.02167 A29 1.91363 0.00017 0.00000 0.00187 0.00154 1.91517 D1 -1.96441 0.00150 0.00000 0.02080 0.02069 -1.94372 D2 0.88659 0.00121 0.00000 0.02492 0.02431 0.91090 D3 -0.29868 0.00056 0.00000 0.03179 0.03169 -0.26699 D4 -2.62543 0.00016 0.00000 0.05448 0.05428 -2.57116 D5 3.13378 0.00066 0.00000 0.02580 0.02600 -3.12340 D6 0.80703 0.00026 0.00000 0.04848 0.04859 0.85562 D7 2.57449 -0.00061 0.00000 0.00694 0.00863 2.58312 D8 0.24095 -0.00061 0.00000 0.06677 0.06644 0.30739 D9 -1.77645 -0.00090 0.00000 0.04241 0.04340 -1.73305 D10 -1.85540 -0.00032 0.00000 0.11468 0.11496 -1.74044 D11 -0.86057 -0.00063 0.00000 0.01435 0.01546 -0.84511 D12 3.08908 -0.00062 0.00000 0.07418 0.07327 -3.12084 D13 1.07167 -0.00092 0.00000 0.04981 0.05023 1.12190 D14 0.99273 -0.00034 0.00000 0.12209 0.12179 1.11452 D15 -0.09448 -0.00065 0.00000 -0.06243 -0.06276 -0.15724 D16 -0.86625 -0.00006 0.00000 -0.08503 -0.08436 -0.95061 D17 1.28874 -0.00035 0.00000 -0.12055 -0.11987 1.16887 D18 1.27766 -0.00026 0.00000 -0.10364 -0.10402 1.17364 D19 -2.85054 -0.00056 0.00000 -0.13915 -0.13953 -2.99007 D20 -3.02244 0.00003 0.00000 -0.07037 -0.06976 -3.09220 D21 -0.86745 -0.00027 0.00000 -0.10589 -0.10527 -0.97272 D22 -1.77196 -0.00045 0.00000 0.03558 0.03581 -1.73615 D23 0.23434 -0.00040 0.00000 0.05195 0.05152 0.28586 D24 2.55067 0.00018 0.00000 0.05892 0.05911 2.60978 D25 1.06933 -0.00146 0.00000 0.05251 0.05275 1.12208 D26 3.07563 -0.00141 0.00000 0.06888 0.06846 -3.13909 D27 -0.89122 -0.00083 0.00000 0.07585 0.07605 -0.81517 D28 -2.61902 -0.00096 0.00000 0.03054 0.03043 -2.58859 D29 -0.29510 -0.00009 0.00000 -0.00069 -0.00058 -0.29569 D30 0.82265 -0.00003 0.00000 0.01334 0.01323 0.83588 D31 -3.13662 0.00084 0.00000 -0.01789 -0.01778 3.12878 D32 -1.63777 0.00231 0.00000 0.04271 0.04050 -1.59727 D33 -2.45165 0.00225 0.00000 0.03812 0.03995 -2.41170 D34 2.26180 0.00127 0.00000 0.04852 0.04530 2.30710 D35 1.44792 0.00122 0.00000 0.04392 0.04475 1.49267 D36 -0.51111 -0.00045 0.00000 0.03943 0.04299 -0.46812 D37 1.49094 -0.00303 0.00000 -0.00137 0.00069 1.49162 D38 -2.41977 -0.00154 0.00000 0.01909 0.02191 -2.39785 Item Value Threshold Converged? Maximum Force 0.003033 0.000450 NO RMS Force 0.001020 0.000300 NO Maximum Displacement 0.195947 0.001800 NO RMS Displacement 0.051780 0.001200 NO Predicted change in Energy=-6.204433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269110 -0.628862 0.490242 2 1 0 0.452168 -1.424942 1.203972 3 6 0 1.166195 -0.455367 -0.601526 4 1 0 2.132449 -0.964794 -0.526014 5 1 0 1.319052 0.572959 -0.954662 6 6 0 -1.011974 -0.008545 0.438577 7 1 0 -1.020588 1.052856 0.157528 8 1 0 -1.643674 -0.166686 1.320978 9 6 0 -0.930037 -0.583532 -1.981433 10 1 0 -1.109298 0.216697 -2.690129 11 6 0 -1.822610 -0.761310 -0.886935 12 1 0 -2.803360 -0.274199 -0.932598 13 1 0 -1.947863 -1.789018 -0.517796 14 6 0 0.349039 -1.209038 -1.946769 15 1 0 0.368244 -2.269885 -1.669235 16 1 0 0.984604 -1.044622 -2.823410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084741 0.000000 3 C 1.423664 2.170192 0.000000 4 H 2.148874 2.455185 1.094927 0.000000 5 H 2.152789 3.066398 1.097964 1.791658 0.000000 6 C 1.424302 2.176170 2.454767 3.425236 2.777219 7 H 2.145272 3.066518 2.762774 3.805231 2.634613 8 H 2.135994 2.447335 3.416829 4.278722 3.808328 9 C 2.747578 3.572851 2.512918 3.412100 2.729493 10 H 3.567876 4.505239 3.160981 4.072866 3.005936 11 C 2.507878 3.160208 3.017949 3.976703 3.413928 12 H 3.404457 4.060493 3.987455 5.000445 4.208616 13 H 2.697605 2.976102 3.388656 4.162735 4.054938 14 C 2.506395 3.159813 1.745119 2.293197 2.258476 15 H 2.714060 2.996046 2.251489 2.474397 3.081625 16 H 3.415418 4.080189 2.305854 2.569426 2.494121 6 7 8 9 10 6 C 0.000000 7 H 1.098014 0.000000 8 H 1.096670 1.796979 0.000000 9 C 2.488728 2.694646 3.404256 0.000000 10 H 3.138313 2.969206 4.064668 1.083859 0.000000 11 C 1.726490 2.241727 2.293573 1.423453 2.171825 12 H 2.271510 2.475424 2.536738 2.169120 2.489928 13 H 2.227245 3.064661 2.470948 2.152069 3.073291 14 C 2.997234 3.379365 3.966809 1.424253 2.170726 15 H 3.385488 4.038134 4.172845 2.150997 3.067319 16 H 3.962365 4.160073 4.985436 2.141817 2.448084 11 12 13 14 15 11 C 0.000000 12 H 1.096008 0.000000 13 H 1.099152 1.788467 0.000000 14 C 2.457594 3.440943 2.766604 0.000000 15 H 2.772658 3.818962 2.630854 1.096718 0.000000 16 H 3.422084 4.303185 3.803859 1.095206 1.792565 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 -0.041127 1.353346 -0.236473 2 1 0 -0.057953 1.938949 -1.149409 3 6 0 -1.256579 0.798240 0.254805 4 1 0 -2.183435 1.200490 -0.167094 5 1 0 -1.354532 0.714772 1.345201 6 6 0 1.197546 0.854262 0.258744 7 1 0 1.279487 0.770483 1.350487 8 1 0 2.092955 1.340299 -0.147082 9 6 0 0.044870 -1.351352 0.239337 10 1 0 0.061055 -1.930184 1.155547 11 6 0 1.256617 -0.792561 -0.256284 12 1 0 2.204593 -1.178116 0.136046 13 1 0 1.336366 -0.682883 -1.347039 14 6 0 -1.199786 -0.869060 -0.257374 15 1 0 -1.292554 -0.783748 -1.346826 16 1 0 -2.095228 -1.347313 0.153640 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6912495 4.4895729 2.6444433 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7226856776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 0.000881 0.000814 -0.018022 Ang= 2.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.900540418292E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 1.0043 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 0.003090803 -0.001419795 -0.002069822 2 1 -0.000658986 0.000295037 -0.000411085 3 6 -0.000441708 -0.000903420 0.000766588 4 1 -0.000073126 -0.000228314 -0.000519125 5 1 -0.000759890 -0.001147754 -0.001619789 6 6 0.000888234 0.001207576 0.004020730 7 1 -0.001601913 0.000127595 -0.000350502 8 1 -0.001815942 0.000286773 -0.001459295 9 6 0.000328198 0.000049813 -0.001204625 10 1 -0.000103603 0.000170159 0.000160236 11 6 0.000208697 -0.000518127 0.004535395 12 1 0.001181611 0.000258523 -0.002185272 13 1 -0.000587804 -0.000249011 -0.000462323 14 6 -0.002405137 0.001507031 -0.001632669 15 1 0.001233298 0.000171567 0.001049630 16 1 0.001517265 0.000392345 0.001381928 ------------------------------------------------------------------- Cartesian Forces: Max 0.004535395 RMS 0.001419532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003176978 RMS 0.001350475 Search for a saddle point. Step number 19 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19390 0.00114 0.00592 0.00875 0.01220 Eigenvalues --- 0.01294 0.01716 0.01892 0.02239 0.02652 Eigenvalues --- 0.02998 0.03075 0.03626 0.04543 0.05007 Eigenvalues --- 0.05711 0.06686 0.07464 0.08078 0.08850 Eigenvalues --- 0.09940 0.10765 0.11192 0.11472 0.12784 Eigenvalues --- 0.20476 0.22255 0.22607 0.23656 0.26022 Eigenvalues --- 0.26325 0.26430 0.26647 0.27200 0.27352 Eigenvalues --- 0.37130 0.40585 0.52530 0.53859 0.65853 Eigenvalues --- 0.78515 0.88254 Eigenvectors required to have negative eigenvalues: R9 D26 D33 D30 D32 1 0.36547 -0.33778 0.26537 0.23612 0.21909 R12 D23 A18 D37 R10 1 0.21439 -0.21431 -0.19040 -0.18838 0.18766 RFO step: Lambda0=1.931166066D-05 Lambda=-9.93275645D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02528895 RMS(Int)= 0.00092761 Iteration 2 RMS(Cart)= 0.00105062 RMS(Int)= 0.00059740 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00059740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04986 0.00015 0.00000 -0.00139 -0.00120 2.04866 R2 2.69034 -0.00003 0.00000 -0.00494 -0.00494 2.68540 R3 2.69154 0.00318 0.00000 -0.00358 -0.00336 2.68818 R4 5.62402 -0.00167 0.00000 -0.14509 -0.14546 5.47856 R5 2.06911 0.00001 0.00000 -0.00196 -0.00196 2.06715 R6 2.07485 -0.00066 0.00000 -0.00374 -0.00374 2.07111 R7 2.07495 0.00013 0.00000 -0.00266 -0.00257 2.07238 R8 2.07241 0.00024 0.00000 -0.00438 -0.00415 2.06825 R9 3.26259 -0.00152 0.00000 0.05370 0.05370 3.31629 R10 4.29253 0.00060 0.00000 0.04983 0.04962 4.34215 R11 4.67787 -0.00045 0.00000 0.00251 0.00274 4.68061 R12 4.79374 0.00024 0.00000 -0.04126 -0.04112 4.75262 R13 2.04820 0.00004 0.00000 0.00071 0.00071 2.04891 R14 2.68994 0.00083 0.00000 -0.00319 -0.00319 2.68675 R15 2.69145 -0.00058 0.00000 -0.00830 -0.00830 2.68315 R16 2.07115 -0.00109 0.00000 -0.00805 -0.00821 2.06294 R17 2.07710 0.00021 0.00000 -0.00446 -0.00451 2.07259 R18 2.07250 0.00012 0.00000 0.00097 0.00097 2.07346 R19 2.06964 -0.00017 0.00000 -0.00284 -0.00284 2.06679 A1 2.08022 0.00003 0.00000 0.00222 0.00199 2.08221 A2 2.08895 -0.00002 0.00000 -0.00942 -0.00884 2.08012 A3 2.07816 -0.00019 0.00000 0.00452 0.00411 2.08226 A4 1.12966 -0.00063 0.00000 0.03691 0.03713 1.16679 A5 2.03363 0.00052 0.00000 0.01333 0.01287 2.04650 A6 2.03589 0.00191 0.00000 0.01848 0.01802 2.05391 A7 1.91248 -0.00032 0.00000 0.00981 0.00919 1.92168 A8 2.02344 0.00196 0.00000 0.03752 0.03605 2.05948 A9 2.01098 0.00142 0.00000 0.05028 0.04863 2.05961 A10 1.83410 -0.00199 0.00000 -0.03362 -0.03313 1.80098 A11 2.31896 -0.00259 0.00000 -0.04242 -0.04185 2.27711 A12 1.91859 -0.00096 0.00000 -0.00470 -0.00726 1.91133 A13 1.79392 -0.00086 0.00000 -0.02753 -0.02719 1.76672 A14 1.85919 -0.00010 0.00000 -0.04247 -0.04186 1.81733 A15 2.08433 0.00038 0.00000 -0.00285 -0.00287 2.08147 A16 2.08140 0.00034 0.00000 0.00398 0.00396 2.08536 A17 2.08239 -0.00120 0.00000 -0.00389 -0.00391 2.07848 A18 1.81466 -0.00224 0.00000 -0.00117 -0.00116 1.81350 A19 1.77556 0.00045 0.00000 -0.00829 -0.00829 1.76726 A20 2.06413 -0.00022 0.00000 -0.02452 -0.02437 2.03976 A21 2.03360 0.00153 0.00000 0.01730 0.01733 2.05093 A22 1.90453 -0.00116 0.00000 0.01138 0.01130 1.91583 A23 0.73298 -0.00018 0.00000 0.00087 0.00015 0.73313 A24 1.13234 -0.00105 0.00000 0.00021 0.00018 1.13252 A25 1.12934 -0.00075 0.00000 0.00890 0.00890 1.13824 A26 1.55881 0.00015 0.00000 0.02950 0.02931 1.58812 A27 2.03387 0.00171 0.00000 0.02617 0.02489 2.05876 A28 2.02167 0.00236 0.00000 0.03774 0.03646 2.05812 A29 1.91517 -0.00088 0.00000 0.00362 0.00192 1.91709 D1 -1.94372 0.00201 0.00000 0.01753 0.01696 -1.92676 D2 0.91090 0.00128 0.00000 0.00778 0.00716 0.91806 D3 -0.26699 0.00016 0.00000 -0.01326 -0.01306 -0.28005 D4 -2.57116 -0.00206 0.00000 -0.06459 -0.06475 -2.63590 D5 -3.12340 0.00086 0.00000 -0.00126 -0.00110 -3.12450 D6 0.85562 -0.00136 0.00000 -0.05259 -0.05279 0.80283 D7 2.58312 0.00001 0.00000 0.08297 0.08414 2.66726 D8 0.30739 -0.00203 0.00000 -0.00088 -0.00218 0.30521 D9 -1.73305 -0.00135 0.00000 0.04653 0.04662 -1.68644 D10 -1.74044 -0.00087 0.00000 0.05426 0.05392 -1.68652 D11 -0.84511 -0.00069 0.00000 0.07285 0.07399 -0.77112 D12 -3.12084 -0.00273 0.00000 -0.01099 -0.01233 -3.13317 D13 1.12190 -0.00204 0.00000 0.03642 0.03647 1.15837 D14 1.11452 -0.00157 0.00000 0.04415 0.04377 1.15829 D15 -0.15724 -0.00077 0.00000 0.01348 0.01341 -0.14383 D16 -0.95061 -0.00121 0.00000 -0.03765 -0.03750 -0.98811 D17 1.16887 -0.00022 0.00000 -0.02250 -0.02231 1.14655 D18 1.17364 -0.00027 0.00000 -0.02268 -0.02278 1.15087 D19 -2.99007 0.00072 0.00000 -0.00752 -0.00759 -2.99765 D20 -3.09220 -0.00176 0.00000 -0.05668 -0.05664 3.13435 D21 -0.97272 -0.00077 0.00000 -0.04153 -0.04145 -1.01417 D22 -1.73615 -0.00060 0.00000 0.03769 0.03764 -1.69852 D23 0.28586 -0.00011 0.00000 0.03011 0.03020 0.31606 D24 2.60978 -0.00043 0.00000 0.04052 0.04046 2.65024 D25 1.12208 -0.00247 0.00000 0.02745 0.02741 1.14949 D26 -3.13909 -0.00198 0.00000 0.01987 0.01998 -3.11911 D27 -0.81517 -0.00229 0.00000 0.03028 0.03024 -0.78494 D28 -2.58859 -0.00230 0.00000 -0.04151 -0.04202 -2.63060 D29 -0.29569 0.00076 0.00000 0.03371 0.03419 -0.26150 D30 0.83588 -0.00045 0.00000 -0.03017 -0.03065 0.80523 D31 3.12878 0.00261 0.00000 0.04505 0.04556 -3.10884 D32 -1.59727 0.00198 0.00000 0.01221 0.01195 -1.58532 D33 -2.41170 0.00182 0.00000 0.01305 0.01363 -2.39807 D34 2.30710 0.00115 0.00000 -0.00159 -0.00177 2.30533 D35 1.49267 0.00099 0.00000 -0.00075 -0.00010 1.49257 D36 -0.46812 -0.00095 0.00000 -0.00555 -0.00527 -0.47339 D37 1.49162 -0.00270 0.00000 -0.00471 -0.00449 1.48713 D38 -2.39785 -0.00271 0.00000 -0.01155 -0.01103 -2.40888 Item Value Threshold Converged? Maximum Force 0.003177 0.000450 NO RMS Force 0.001350 0.000300 NO Maximum Displacement 0.078870 0.001800 NO RMS Displacement 0.024951 0.001200 NO Predicted change in Energy=-5.229419D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268947 -0.634255 0.493145 2 1 0 0.422046 -1.454394 1.185400 3 6 0 1.170907 -0.461960 -0.591367 4 1 0 2.127210 -0.990220 -0.536374 5 1 0 1.323629 0.555187 -0.969880 6 6 0 -0.995793 0.015898 0.456903 7 1 0 -1.027093 1.063488 0.134055 8 1 0 -1.670612 -0.124949 1.306992 9 6 0 -0.940205 -0.582989 -1.980030 10 1 0 -1.129592 0.231888 -2.669724 11 6 0 -1.815630 -0.777229 -0.876706 12 1 0 -2.796221 -0.301039 -0.935127 13 1 0 -1.921090 -1.797026 -0.487106 14 6 0 0.336585 -1.203964 -1.965785 15 1 0 0.391646 -2.260266 -1.674056 16 1 0 1.006724 -1.016461 -2.809548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084105 0.000000 3 C 1.421050 2.168551 0.000000 4 H 2.154010 2.467295 1.093891 0.000000 5 H 2.160456 3.081639 1.095986 1.794980 0.000000 6 C 1.422526 2.168578 2.453937 3.428122 2.776015 7 H 2.165871 3.089508 2.772081 3.823195 2.646306 8 H 2.164169 2.482222 3.433887 4.309309 3.822592 9 C 2.753411 3.554577 2.529789 3.414530 2.727782 10 H 3.565088 4.484763 3.176994 4.080624 3.002047 11 C 2.498478 3.117375 3.016657 3.963228 3.411592 12 H 3.397977 4.022947 3.985245 4.987399 4.208027 13 H 2.666306 2.899130 3.369527 4.128207 4.036604 14 C 2.524971 3.162275 1.770787 2.301139 2.249599 15 H 2.712144 2.971000 2.239055 2.433006 3.048152 16 H 3.405610 4.061187 2.292326 2.534463 2.440264 6 7 8 9 10 6 C 0.000000 7 H 1.096657 0.000000 8 H 1.094473 1.789492 0.000000 9 C 2.510059 2.681006 3.398207 0.000000 10 H 3.136933 2.926302 4.029182 1.084237 0.000000 11 C 1.754906 2.243138 2.283645 1.421767 2.168843 12 H 2.297768 2.476873 2.514976 2.148514 2.463836 13 H 2.243662 3.060655 2.465231 2.159824 3.083306 14 C 3.022037 3.377911 3.988005 1.419861 2.169533 15 H 3.412755 4.040968 4.207034 2.163493 3.084858 16 H 3.968065 4.138526 4.990875 2.160216 2.478260 11 12 13 14 15 11 C 0.000000 12 H 1.091663 0.000000 13 H 1.096766 1.790127 0.000000 14 C 2.449535 3.419357 2.763206 0.000000 15 H 2.776190 3.814064 2.640490 1.097229 0.000000 16 H 3.429110 4.299730 3.817737 1.093701 1.792963 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 0.009025 1.352776 -0.243331 2 1 0 0.024750 1.901410 -1.178229 3 6 0 -1.226696 0.852672 0.248882 4 1 0 -2.142381 1.263723 -0.186039 5 1 0 -1.338292 0.750038 1.334330 6 6 0 1.227008 0.833508 0.276725 7 1 0 1.307368 0.698590 1.362080 8 1 0 2.166219 1.239572 -0.111690 9 6 0 0.003485 -1.357850 0.240146 10 1 0 0.019855 -1.921922 1.165956 11 6 0 1.219996 -0.832387 -0.275034 12 1 0 2.145940 -1.265724 0.107819 13 1 0 1.294329 -0.698531 -1.361060 14 6 0 -1.229315 -0.847676 -0.245584 15 1 0 -1.345792 -0.730193 -1.330269 16 1 0 -2.153015 -1.243221 0.186276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6475338 4.4849599 2.6360076 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6041955763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 0.000493 -0.000997 0.017241 Ang= 1.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.900703546791E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0043 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 0.001373795 0.002184989 -0.001659128 2 1 0.000237588 0.000237477 0.000422450 3 6 -0.002102739 -0.000375065 0.000960940 4 1 -0.000311847 0.000136307 0.000342976 5 1 -0.000234294 -0.000110977 0.000387002 6 6 -0.003176982 -0.001964677 -0.003133128 7 1 0.001393368 0.000144880 0.000907418 8 1 0.001668664 -0.000448105 0.000733559 9 6 0.003463319 -0.001932797 -0.000166667 10 1 0.000021715 -0.000239886 -0.000228030 11 6 0.000305808 0.000628734 0.001644204 12 1 -0.000959016 0.000956949 0.000266957 13 1 -0.000337789 -0.000334411 -0.000828763 14 6 0.001293819 0.000512917 0.001846856 15 1 -0.001187070 0.000396693 -0.000736430 16 1 -0.001448338 0.000206972 -0.000760217 ------------------------------------------------------------------- Cartesian Forces: Max 0.003463319 RMS 0.001272918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003014152 RMS 0.000778006 Search for a saddle point. Step number 20 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17519 0.00199 0.00450 0.00809 0.00898 Eigenvalues --- 0.01306 0.01729 0.01841 0.02323 0.02994 Eigenvalues --- 0.03062 0.03309 0.03703 0.04662 0.05247 Eigenvalues --- 0.05776 0.06689 0.07391 0.08288 0.09098 Eigenvalues --- 0.09919 0.10915 0.11245 0.11463 0.12594 Eigenvalues --- 0.20524 0.22292 0.22636 0.23691 0.26047 Eigenvalues --- 0.26351 0.26449 0.26681 0.27202 0.27352 Eigenvalues --- 0.37053 0.41085 0.52629 0.53928 0.66304 Eigenvalues --- 0.78496 0.88087 Eigenvectors required to have negative eigenvalues: R9 D26 D33 D30 R12 1 0.37185 -0.32090 0.26021 0.23668 0.23309 D32 R10 D23 A18 D37 1 0.21523 0.19915 -0.19590 -0.19270 -0.18684 RFO step: Lambda0=2.138815316D-07 Lambda=-7.13524229D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03088045 RMS(Int)= 0.00095571 Iteration 2 RMS(Cart)= 0.00099078 RMS(Int)= 0.00038498 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00038498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04866 0.00018 0.00000 0.00112 0.00142 2.05008 R2 2.68540 -0.00301 0.00000 -0.00202 -0.00202 2.68338 R3 2.68818 -0.00181 0.00000 0.00539 0.00551 2.69369 R4 5.47856 0.00010 0.00000 0.19533 0.19473 5.67329 R5 2.06715 -0.00032 0.00000 0.00140 0.00140 2.06855 R6 2.07111 -0.00027 0.00000 -0.00001 -0.00001 2.07111 R7 2.07238 -0.00033 0.00000 0.00129 0.00138 2.07376 R8 2.06825 -0.00041 0.00000 0.00210 0.00223 2.07048 R9 3.31629 -0.00118 0.00000 -0.04443 -0.04416 3.27213 R10 4.34215 -0.00090 0.00000 -0.04260 -0.04274 4.29941 R11 4.68061 0.00026 0.00000 -0.05789 -0.05773 4.62288 R12 4.75262 0.00027 0.00000 0.01610 0.01630 4.76892 R13 2.04891 -0.00004 0.00000 0.00018 0.00018 2.04909 R14 2.68675 0.00121 0.00000 0.00791 0.00791 2.69466 R15 2.68315 -0.00169 0.00000 0.00053 0.00053 2.68368 R16 2.06294 0.00149 0.00000 0.00626 0.00624 2.06919 R17 2.07259 -0.00006 0.00000 0.00199 0.00204 2.07463 R18 2.07346 -0.00064 0.00000 -0.00032 -0.00032 2.07314 R19 2.06679 -0.00027 0.00000 0.00033 0.00033 2.06712 A1 2.08221 0.00071 0.00000 0.00908 0.00868 2.09090 A2 2.08012 0.00036 0.00000 -0.00427 -0.00348 2.07664 A3 2.08226 -0.00109 0.00000 0.00327 0.00242 2.08468 A4 1.16679 -0.00024 0.00000 -0.04979 -0.04970 1.11709 A5 2.04650 -0.00039 0.00000 -0.01051 -0.01058 2.03591 A6 2.05391 -0.00048 0.00000 -0.00346 -0.00353 2.05038 A7 1.92168 0.00040 0.00000 -0.00175 -0.00186 1.91982 A8 2.05948 -0.00122 0.00000 -0.01546 -0.01569 2.04380 A9 2.05961 -0.00053 0.00000 -0.02269 -0.02315 2.03646 A10 1.80098 0.00011 0.00000 0.02422 0.02434 1.82532 A11 2.27711 0.00067 0.00000 0.03152 0.03107 2.30818 A12 1.91133 0.00055 0.00000 0.00301 0.00259 1.91393 A13 1.76672 0.00091 0.00000 0.01213 0.01212 1.77884 A14 1.81733 0.00071 0.00000 0.01219 0.01220 1.82953 A15 2.08147 -0.00028 0.00000 -0.00364 -0.00364 2.07783 A16 2.08536 -0.00058 0.00000 -0.00262 -0.00262 2.08273 A17 2.07848 0.00098 0.00000 0.00502 0.00502 2.08350 A18 1.81350 -0.00015 0.00000 0.00712 0.00715 1.82066 A19 1.76726 0.00058 0.00000 0.01380 0.01409 1.78135 A20 2.03976 0.00075 0.00000 -0.00203 -0.00149 2.03827 A21 2.05093 -0.00087 0.00000 -0.01224 -0.01246 2.03847 A22 1.91583 0.00020 0.00000 0.00213 0.00168 1.91752 A23 0.73313 -0.00003 0.00000 0.00454 0.00429 0.73743 A24 1.13252 -0.00002 0.00000 0.01599 0.01591 1.14843 A25 1.13824 -0.00024 0.00000 -0.01636 -0.01628 1.12196 A26 1.58812 -0.00078 0.00000 -0.04541 -0.04571 1.54241 A27 2.05876 -0.00127 0.00000 -0.01338 -0.01362 2.04514 A28 2.05812 -0.00202 0.00000 -0.01507 -0.01531 2.04281 A29 1.91709 0.00127 0.00000 0.00267 0.00234 1.91943 D1 -1.92676 0.00034 0.00000 -0.02217 -0.02360 -1.95036 D2 0.91806 0.00009 0.00000 0.00869 0.00702 0.92508 D3 -0.28005 -0.00025 0.00000 0.02324 0.02335 -0.25670 D4 -2.63590 0.00017 0.00000 0.04372 0.04377 -2.59214 D5 -3.12450 -0.00024 0.00000 -0.00636 -0.00641 -3.13091 D6 0.80283 0.00018 0.00000 0.01412 0.01401 0.81684 D7 2.66726 -0.00074 0.00000 -0.10584 -0.10537 2.56189 D8 0.30521 0.00059 0.00000 -0.06163 -0.06205 0.24315 D9 -1.68644 -0.00010 0.00000 -0.08213 -0.08195 -1.76839 D10 -1.68652 -0.00051 0.00000 -0.11170 -0.11232 -1.79884 D11 -0.77112 -0.00068 0.00000 -0.07399 -0.07378 -0.84489 D12 -3.13317 0.00065 0.00000 -0.02978 -0.03046 3.11955 D13 1.15837 -0.00004 0.00000 -0.05028 -0.05036 1.10801 D14 1.15829 -0.00045 0.00000 -0.07985 -0.08073 1.07755 D15 -0.14383 0.00033 0.00000 -0.02473 -0.02498 -0.16881 D16 -0.98811 0.00120 0.00000 0.04795 0.04771 -0.94040 D17 1.14655 0.00042 0.00000 0.04303 0.04281 1.18936 D18 1.15087 0.00027 0.00000 0.04523 0.04524 1.19611 D19 -2.99765 -0.00050 0.00000 0.04031 0.04034 -2.95731 D20 3.13435 0.00142 0.00000 0.05686 0.05672 -3.09212 D21 -1.01417 0.00065 0.00000 0.05194 0.05182 -0.96235 D22 -1.69852 0.00013 0.00000 -0.01241 -0.01234 -1.71086 D23 0.31606 -0.00028 0.00000 -0.01458 -0.01458 0.30149 D24 2.65024 -0.00007 0.00000 -0.02821 -0.02829 2.62195 D25 1.14949 0.00050 0.00000 -0.01752 -0.01744 1.13205 D26 -3.11911 0.00008 0.00000 -0.01969 -0.01968 -3.13879 D27 -0.78494 0.00029 0.00000 -0.03331 -0.03339 -0.81833 D28 -2.63060 0.00125 0.00000 0.01182 0.01172 -2.61888 D29 -0.26150 -0.00084 0.00000 -0.02067 -0.02057 -0.28207 D30 0.80523 0.00084 0.00000 0.01711 0.01701 0.82224 D31 -3.10884 -0.00126 0.00000 -0.01539 -0.01529 -3.12413 D32 -1.58532 0.00007 0.00000 -0.01618 -0.01656 -1.60188 D33 -2.39807 0.00005 0.00000 -0.02160 -0.02098 -2.41905 D34 2.30533 0.00037 0.00000 0.00258 0.00234 2.30767 D35 1.49257 0.00035 0.00000 -0.00284 -0.00208 1.49049 D36 -0.47339 -0.00004 0.00000 0.00179 0.00208 -0.47132 D37 1.48713 -0.00022 0.00000 0.01403 0.01430 1.50143 D38 -2.40888 0.00025 0.00000 0.00009 0.00067 -2.40821 Item Value Threshold Converged? Maximum Force 0.003014 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.114671 0.001800 NO RMS Displacement 0.030892 0.001200 NO Predicted change in Energy=-4.003931D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275796 -0.627538 0.489173 2 1 0 0.463798 -1.407003 1.219924 3 6 0 1.161801 -0.460070 -0.607778 4 1 0 2.131403 -0.963135 -0.536988 5 1 0 1.293724 0.554416 -1.000959 6 6 0 -1.008061 -0.009206 0.453645 7 1 0 -1.044707 1.051055 0.173009 8 1 0 -1.663060 -0.185631 1.314054 9 6 0 -0.924859 -0.583562 -1.978598 10 1 0 -1.096614 0.233777 -2.670144 11 6 0 -1.816992 -0.760416 -0.880346 12 1 0 -2.785697 -0.254081 -0.945055 13 1 0 -1.956046 -1.786648 -0.515956 14 6 0 0.345206 -1.218471 -1.953624 15 1 0 0.370097 -2.278398 -1.671719 16 1 0 1.005669 -1.043381 -2.807844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084854 0.000000 3 C 1.419983 2.173565 0.000000 4 H 2.146837 2.462654 1.094630 0.000000 5 H 2.157240 3.077054 1.095982 1.794418 0.000000 6 C 1.425442 2.169652 2.457274 3.427472 2.780604 7 H 2.159018 3.068170 2.786001 3.827365 2.663289 8 H 2.152875 2.454411 3.427622 4.292880 3.827470 9 C 2.744704 3.582871 2.499709 3.400449 2.678224 10 H 3.550586 4.501075 3.136115 4.050068 2.933038 11 C 2.504596 3.167209 3.006278 3.968478 3.379333 12 H 3.401355 4.071312 3.967231 4.984691 4.159143 13 H 2.708309 3.002175 3.389574 4.169635 4.034454 14 C 2.514214 3.181354 1.747369 2.294026 2.224946 15 H 2.720971 3.021540 2.250574 2.473809 3.054152 16 H 3.402347 4.080290 2.281430 2.535844 2.429149 6 7 8 9 10 6 C 0.000000 7 H 1.097384 0.000000 8 H 1.095652 1.792690 0.000000 9 C 2.500523 2.704764 3.397772 0.000000 10 H 3.134476 2.958742 4.046060 1.084334 0.000000 11 C 1.731536 2.233250 2.273646 1.425952 2.170425 12 H 2.275152 2.446322 2.523604 2.153947 2.463115 13 H 2.235644 3.059047 2.449089 2.156406 3.075917 14 C 3.014730 3.406636 3.972104 1.420140 2.168242 15 H 3.400841 4.060781 4.174714 2.154890 3.075568 16 H 3.970131 4.180453 4.984766 2.150818 2.463674 11 12 13 14 15 11 C 0.000000 12 H 1.094966 0.000000 13 H 1.097847 1.794773 0.000000 14 C 2.456999 3.427800 2.772269 0.000000 15 H 2.777391 3.819023 2.643586 1.097057 0.000000 16 H 3.429685 4.297375 3.817978 1.093874 1.794436 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 0.025685 1.355005 -0.230771 2 1 0 0.044525 1.961701 -1.129923 3 6 0 -1.210350 0.854221 0.256858 4 1 0 -2.119210 1.304596 -0.154665 5 1 0 -1.312424 0.727628 1.340708 6 6 0 1.246367 0.801946 0.254972 7 1 0 1.350710 0.698930 1.342517 8 1 0 2.172545 1.207163 -0.167457 9 6 0 -0.029152 -1.348727 0.238509 10 1 0 -0.037422 -1.908095 1.167389 11 6 0 1.211062 -0.851141 -0.259103 12 1 0 2.122488 -1.295338 0.154347 13 1 0 1.304194 -0.754623 -1.348726 14 6 0 -1.245652 -0.813861 -0.262332 15 1 0 -1.339099 -0.715319 -1.350952 16 1 0 -2.174064 -1.211306 0.157966 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6978207 4.4837616 2.6437349 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7465731179 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.001305 0.000081 0.008472 Ang= -0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.898040002333E-01 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 1.0043 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 0.000777449 0.000962585 0.001029353 2 1 0.000033416 -0.000347223 -0.001159674 3 6 0.000922778 -0.000368822 0.001890180 4 1 0.000045175 -0.000097331 -0.000262001 5 1 0.000566475 0.000938297 0.000652182 6 6 -0.002194932 -0.000971745 -0.001337565 7 1 0.000390013 0.000183735 0.000224986 8 1 0.000706058 0.000389005 0.000656349 9 6 -0.000410731 -0.000312973 -0.000581862 10 1 -0.000169882 -0.000272248 -0.000256369 11 6 0.000999473 0.000735961 0.001341971 12 1 -0.000222495 -0.000290211 -0.000618187 13 1 -0.000471259 -0.000063825 -0.000405121 14 6 -0.001284946 -0.000556205 -0.000851020 15 1 0.000437922 0.000377706 0.000455602 16 1 -0.000124515 -0.000306706 -0.000778825 ------------------------------------------------------------------- Cartesian Forces: Max 0.002194932 RMS 0.000765899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002942623 RMS 0.000970389 Search for a saddle point. Step number 21 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.17702 0.00211 0.00671 0.00805 0.01118 Eigenvalues --- 0.01316 0.01746 0.01902 0.02271 0.02973 Eigenvalues --- 0.02998 0.03656 0.03842 0.04865 0.05423 Eigenvalues --- 0.05753 0.06730 0.07291 0.08261 0.09018 Eigenvalues --- 0.09897 0.10961 0.11388 0.11593 0.12641 Eigenvalues --- 0.20576 0.22271 0.22621 0.23682 0.25985 Eigenvalues --- 0.26331 0.26432 0.26623 0.27208 0.27353 Eigenvalues --- 0.37075 0.41209 0.52692 0.54127 0.66437 Eigenvalues --- 0.78628 0.88665 Eigenvectors required to have negative eigenvalues: R9 D26 D33 D30 R12 1 0.36429 -0.31702 0.25734 0.25407 0.24593 D32 R10 D23 D37 A18 1 0.20953 0.20318 -0.19925 -0.18990 -0.18898 RFO step: Lambda0=8.167938672D-05 Lambda=-2.77210464D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01330757 RMS(Int)= 0.00013082 Iteration 2 RMS(Cart)= 0.00014286 RMS(Int)= 0.00002626 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05008 -0.00095 0.00000 -0.00049 -0.00050 2.04958 R2 2.68338 -0.00075 0.00000 0.00163 0.00163 2.68501 R3 2.69369 0.00107 0.00000 -0.00195 -0.00194 2.69175 R4 5.67329 0.00096 0.00000 0.01079 0.01080 5.68409 R5 2.06855 0.00007 0.00000 0.00019 0.00019 2.06874 R6 2.07111 0.00070 0.00000 0.00180 0.00180 2.07290 R7 2.07376 0.00034 0.00000 -0.00126 -0.00123 2.07253 R8 2.07048 -0.00038 0.00000 -0.00125 -0.00121 2.06927 R9 3.27213 0.00113 0.00000 0.01363 0.01359 3.28572 R10 4.29941 0.00006 0.00000 0.01653 0.01654 4.31595 R11 4.62288 0.00019 0.00000 -0.00778 -0.00777 4.61511 R12 4.76892 0.00003 0.00000 0.04671 0.04668 4.81560 R13 2.04909 -0.00001 0.00000 0.00028 0.00028 2.04937 R14 2.69466 0.00045 0.00000 -0.00273 -0.00273 2.69192 R15 2.68368 -0.00067 0.00000 0.00172 0.00172 2.68539 R16 2.06919 -0.00006 0.00000 -0.00014 -0.00014 2.06905 R17 2.07463 -0.00005 0.00000 -0.00026 -0.00026 2.07437 R18 2.07314 -0.00024 0.00000 -0.00139 -0.00139 2.07175 R19 2.06712 0.00048 0.00000 0.00224 0.00224 2.06936 A1 2.09090 -0.00168 0.00000 -0.00756 -0.00755 2.08334 A2 2.07664 -0.00046 0.00000 0.00125 0.00122 2.07786 A3 2.08468 0.00220 0.00000 0.00426 0.00425 2.08893 A4 1.11709 0.00103 0.00000 0.00456 0.00451 1.12159 A5 2.03591 0.00039 0.00000 0.00249 0.00248 2.03840 A6 2.05038 -0.00090 0.00000 -0.00349 -0.00349 2.04689 A7 1.91982 -0.00006 0.00000 -0.00345 -0.00345 1.91637 A8 2.04380 -0.00060 0.00000 0.00173 0.00173 2.04553 A9 2.03646 -0.00064 0.00000 -0.00795 -0.00798 2.02848 A10 1.82532 0.00126 0.00000 0.00292 0.00291 1.82822 A11 2.30818 0.00130 0.00000 -0.00002 -0.00010 2.30808 A12 1.91393 0.00022 0.00000 0.00281 0.00284 1.91676 A13 1.77884 0.00039 0.00000 -0.00784 -0.00785 1.77099 A14 1.82953 -0.00036 0.00000 0.00951 0.00954 1.83907 A15 2.07783 -0.00056 0.00000 0.00189 0.00189 2.07972 A16 2.08273 -0.00078 0.00000 -0.00323 -0.00324 2.07950 A17 2.08350 0.00164 0.00000 0.00242 0.00242 2.08592 A18 1.82066 0.00262 0.00000 0.00481 0.00481 1.82547 A19 1.78135 -0.00052 0.00000 -0.00686 -0.00688 1.77447 A20 2.03827 -0.00186 0.00000 -0.00339 -0.00342 2.03484 A21 2.03847 -0.00061 0.00000 0.00043 0.00043 2.03891 A22 1.91752 0.00126 0.00000 0.00203 0.00206 1.91958 A23 0.73743 0.00003 0.00000 -0.00337 -0.00343 0.73400 A24 1.14843 0.00080 0.00000 0.00279 0.00275 1.15118 A25 1.12196 0.00008 0.00000 -0.00792 -0.00792 1.11404 A26 1.54241 0.00037 0.00000 -0.00077 -0.00081 1.54159 A27 2.04514 0.00071 0.00000 0.00638 0.00638 2.05152 A28 2.04281 -0.00056 0.00000 -0.00423 -0.00422 2.03859 A29 1.91943 -0.00011 0.00000 -0.00271 -0.00270 1.91673 D1 -1.95036 -0.00197 0.00000 -0.00174 -0.00178 -1.95213 D2 0.92508 -0.00144 0.00000 -0.00968 -0.00970 0.91538 D3 -0.25670 0.00024 0.00000 -0.00290 -0.00289 -0.25959 D4 -2.59214 0.00095 0.00000 0.00395 0.00395 -2.58819 D5 -3.13091 0.00012 0.00000 0.00556 0.00556 -3.12535 D6 0.81684 0.00082 0.00000 0.01240 0.01240 0.82924 D7 2.56189 0.00041 0.00000 0.01407 0.01410 2.57599 D8 0.24315 0.00150 0.00000 0.01679 0.01678 0.25994 D9 -1.76839 0.00142 0.00000 0.00723 0.00724 -1.76115 D10 -1.79884 0.00085 0.00000 -0.00246 -0.00242 -1.80127 D11 -0.84489 0.00034 0.00000 0.00433 0.00433 -0.84057 D12 3.11955 0.00143 0.00000 0.00704 0.00701 3.12656 D13 1.10801 0.00135 0.00000 -0.00251 -0.00253 1.10548 D14 1.07755 0.00079 0.00000 -0.01221 -0.01220 1.06536 D15 -0.16881 0.00012 0.00000 0.01765 0.01769 -0.15112 D16 -0.94040 -0.00029 0.00000 0.01559 0.01562 -0.92478 D17 1.18936 -0.00012 0.00000 0.01507 0.01508 1.20444 D18 1.19611 -0.00027 0.00000 0.01527 0.01528 1.21139 D19 -2.95731 -0.00010 0.00000 0.01474 0.01474 -2.94258 D20 -3.09212 -0.00001 0.00000 0.01865 0.01866 -3.07346 D21 -0.96235 0.00016 0.00000 0.01812 0.01811 -0.94424 D22 -1.71086 -0.00012 0.00000 -0.02482 -0.02483 -1.73568 D23 0.30149 -0.00004 0.00000 -0.01961 -0.01962 0.28187 D24 2.62195 -0.00088 0.00000 -0.01978 -0.01976 2.60218 D25 1.13205 0.00087 0.00000 -0.02135 -0.02136 1.11069 D26 -3.13879 0.00095 0.00000 -0.01615 -0.01615 3.12824 D27 -0.81833 0.00011 0.00000 -0.01632 -0.01630 -0.83463 D28 -2.61888 -0.00006 0.00000 -0.00893 -0.00894 -2.62782 D29 -0.28207 -0.00006 0.00000 -0.01080 -0.01081 -0.29288 D30 0.82224 -0.00108 0.00000 -0.01329 -0.01329 0.80895 D31 -3.12413 -0.00108 0.00000 -0.01516 -0.01516 -3.13929 D32 -1.60188 -0.00226 0.00000 -0.01021 -0.01025 -1.61213 D33 -2.41905 -0.00209 0.00000 -0.00705 -0.00697 -2.42602 D34 2.30767 -0.00076 0.00000 -0.00955 -0.00961 2.29805 D35 1.49049 -0.00059 0.00000 -0.00640 -0.00633 1.48416 D36 -0.47132 0.00039 0.00000 -0.00764 -0.00759 -0.47890 D37 1.50143 0.00294 0.00000 -0.00603 -0.00599 1.49544 D38 -2.40821 0.00084 0.00000 -0.00854 -0.00851 -2.41672 Item Value Threshold Converged? Maximum Force 0.002943 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.051027 0.001800 NO RMS Displacement 0.013322 0.001200 NO Predicted change in Energy=-9.903979D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277052 -0.627734 0.487867 2 1 0 0.466713 -1.417924 1.206174 3 6 0 1.165445 -0.453601 -0.607233 4 1 0 2.134045 -0.959580 -0.542144 5 1 0 1.303971 0.566925 -0.984855 6 6 0 -1.007634 -0.013174 0.458697 7 1 0 -1.049954 1.047160 0.181705 8 1 0 -1.651535 -0.196592 1.325184 9 6 0 -0.929411 -0.587957 -1.983404 10 1 0 -1.103222 0.217373 -2.688624 11 6 0 -1.822631 -0.754693 -0.886330 12 1 0 -2.786151 -0.239388 -0.956194 13 1 0 -1.970541 -1.778581 -0.519260 14 6 0 0.344895 -1.215993 -1.950342 15 1 0 0.383766 -2.268138 -1.644717 16 1 0 0.996648 -1.056394 -2.815732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084591 0.000000 3 C 1.420848 2.169468 0.000000 4 H 2.149294 2.459002 1.094732 0.000000 5 H 2.156543 3.072659 1.096932 1.793107 0.000000 6 C 1.424414 2.169273 2.460174 3.430381 2.786373 7 H 2.158692 3.070254 2.789749 3.832599 2.670665 8 H 2.146260 2.448018 3.425736 4.289485 3.828087 9 C 2.750330 3.579305 2.510044 3.405892 2.705338 10 H 3.565032 4.506478 3.151069 4.058632 2.969780 11 C 2.512609 3.171678 3.016147 3.976899 3.395883 12 H 3.408715 4.079940 3.972753 4.989834 4.168940 13 H 2.718534 3.007890 3.405542 4.185560 4.054701 14 C 2.509086 3.165313 1.748852 2.291250 2.242942 15 H 2.692624 2.976125 2.231577 2.447748 3.052831 16 H 3.408128 4.072747 2.295500 2.544062 2.466116 6 7 8 9 10 6 C 0.000000 7 H 1.096733 0.000000 8 H 1.095011 1.793422 0.000000 9 C 2.510051 2.715849 3.409016 0.000000 10 H 3.157201 2.988339 4.072182 1.084482 0.000000 11 C 1.738726 2.232577 2.287257 1.424505 2.170420 12 H 2.283903 2.442212 2.548308 2.150382 2.458087 13 H 2.236124 3.053464 2.450801 2.155285 3.072818 14 C 3.013234 3.407798 3.969129 1.421049 2.167173 15 H 3.383077 4.047539 4.153801 2.159201 3.078740 16 H 3.978360 4.195015 4.989922 2.149862 2.459287 11 12 13 14 15 11 C 0.000000 12 H 1.094893 0.000000 13 H 1.097708 1.795896 0.000000 14 C 2.458269 3.427176 2.779523 0.000000 15 H 2.780980 3.825998 2.655010 1.096324 0.000000 16 H 3.429570 4.293594 3.820936 1.095059 1.793105 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 -0.009796 1.355188 -0.230636 2 1 0 -0.013833 1.950774 -1.137058 3 6 0 -1.233653 0.827487 0.261820 4 1 0 -2.155054 1.249518 -0.152121 5 1 0 -1.331718 0.715505 1.348606 6 6 0 1.226480 0.836908 0.250989 7 1 0 1.338839 0.736641 1.337334 8 1 0 2.134284 1.274431 -0.177397 9 6 0 0.004684 -1.355640 0.233601 10 1 0 0.003080 -1.930206 1.153368 11 6 0 1.235010 -0.827283 -0.252560 12 1 0 2.151574 -1.249756 0.171963 13 1 0 1.336237 -0.729347 -1.341194 14 6 0 -1.223200 -0.840743 -0.262946 15 1 0 -1.318730 -0.715704 -1.347919 16 1 0 -2.141832 -1.277356 0.142810 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6778131 4.4822232 2.6343078 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6529664057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.000165 0.000259 -0.012326 Ang= -1.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.897549806186E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 1.0043 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 0.000781300 0.000588213 0.000150227 2 1 -0.000164904 -0.000355527 -0.000550990 3 6 0.000152873 0.000613807 0.000791893 4 1 0.000014895 0.000009370 0.000018998 5 1 -0.000199533 -0.000108602 -0.000190451 6 6 -0.001041441 -0.000724293 -0.001494892 7 1 0.000369517 0.000368767 0.000197090 8 1 -0.000357413 0.000245992 0.000041208 9 6 0.001031532 -0.000101128 0.000195154 10 1 -0.000189128 -0.000166433 -0.000082535 11 6 0.001152933 0.000199751 0.001847488 12 1 -0.000163448 -0.000271399 -0.000097356 13 1 -0.000384738 0.000069406 -0.000198466 14 6 -0.000425769 0.000002925 -0.000475086 15 1 -0.000580276 -0.000590393 -0.000563030 16 1 0.000003601 0.000219546 0.000410748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001847488 RMS 0.000555099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001095207 RMS 0.000371181 Search for a saddle point. Step number 22 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.17374 -0.00200 0.00575 0.00793 0.01273 Eigenvalues --- 0.01485 0.01740 0.01975 0.02279 0.02954 Eigenvalues --- 0.03244 0.03644 0.03893 0.04914 0.05598 Eigenvalues --- 0.06044 0.06790 0.07261 0.08299 0.09044 Eigenvalues --- 0.09861 0.10978 0.11429 0.12160 0.12655 Eigenvalues --- 0.20579 0.22282 0.22645 0.23686 0.26023 Eigenvalues --- 0.26341 0.26442 0.26642 0.27211 0.27352 Eigenvalues --- 0.37167 0.41356 0.52749 0.54095 0.66660 Eigenvalues --- 0.78672 0.89235 Eigenvectors required to have negative eigenvalues: R9 D26 D30 D33 D32 1 0.35086 -0.30992 0.27904 0.26821 0.22238 R12 A18 D23 D37 R10 1 0.20870 -0.19613 -0.19446 -0.19110 0.18036 RFO step: Lambda0=1.262641118D-05 Lambda=-2.00202389D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.708 Iteration 1 RMS(Cart)= 0.05945375 RMS(Int)= 0.00340147 Iteration 2 RMS(Cart)= 0.00264308 RMS(Int)= 0.00148662 Iteration 3 RMS(Cart)= 0.00000956 RMS(Int)= 0.00148661 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00148661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04958 -0.00018 0.00000 0.00287 0.00240 2.05198 R2 2.68501 -0.00043 0.00000 0.00497 0.00497 2.68998 R3 2.69175 -0.00006 0.00000 -0.00547 -0.00459 2.68716 R4 5.68409 0.00032 0.00000 0.17715 0.17792 5.86201 R5 2.06874 0.00001 0.00000 0.00184 0.00184 2.07058 R6 2.07290 -0.00006 0.00000 -0.00005 -0.00005 2.07285 R7 2.07253 0.00022 0.00000 -0.00230 -0.00133 2.07120 R8 2.06927 0.00033 0.00000 0.00397 0.00512 2.07439 R9 3.28572 -0.00032 0.00000 0.01271 0.00909 3.29480 R10 4.31595 -0.00036 0.00000 0.04738 0.04644 4.36239 R11 4.61511 0.00013 0.00000 -0.07903 -0.07771 4.53741 R12 4.81560 -0.00043 0.00000 0.17993 0.17970 4.99531 R13 2.04937 -0.00004 0.00000 0.00296 0.00296 2.05233 R14 2.69192 0.00022 0.00000 -0.00685 -0.00685 2.68508 R15 2.68539 -0.00075 0.00000 0.00085 0.00085 2.68624 R16 2.06905 0.00039 0.00000 0.00978 0.01019 2.07924 R17 2.07437 -0.00018 0.00000 -0.00483 -0.00485 2.06952 R18 2.07175 0.00039 0.00000 0.00808 0.00808 2.07983 R19 2.06936 -0.00029 0.00000 -0.00488 -0.00488 2.06448 A1 2.08334 0.00015 0.00000 -0.02776 -0.02837 2.05497 A2 2.07786 -0.00003 0.00000 0.00997 0.01056 2.08842 A3 2.08893 -0.00012 0.00000 0.01152 0.01109 2.10002 A4 1.12159 0.00028 0.00000 -0.01116 -0.01393 1.10766 A5 2.03840 0.00001 0.00000 0.00834 0.00821 2.04661 A6 2.04689 0.00012 0.00000 0.01325 0.01312 2.06001 A7 1.91637 0.00004 0.00000 -0.00126 -0.00144 1.91492 A8 2.04553 -0.00058 0.00000 -0.00229 -0.00215 2.04338 A9 2.02848 0.00026 0.00000 -0.01615 -0.01562 2.01286 A10 1.82822 0.00023 0.00000 0.02090 0.02021 1.84843 A11 2.30808 0.00037 0.00000 0.00988 0.00399 2.31208 A12 1.91676 -0.00006 0.00000 0.00086 0.00129 1.91805 A13 1.77099 0.00048 0.00000 -0.02118 -0.02162 1.74937 A14 1.83907 -0.00024 0.00000 0.02243 0.02196 1.86103 A15 2.07972 -0.00038 0.00000 -0.01493 -0.01498 2.06473 A16 2.07950 0.00025 0.00000 -0.00224 -0.00227 2.07723 A17 2.08592 0.00026 0.00000 0.02119 0.02115 2.10707 A18 1.82547 0.00044 0.00000 0.01041 0.00928 1.83475 A19 1.77447 0.00027 0.00000 -0.02865 -0.02986 1.74462 A20 2.03484 -0.00040 0.00000 -0.03672 -0.03728 1.99757 A21 2.03891 -0.00029 0.00000 0.04876 0.04949 2.08840 A22 1.91958 0.00032 0.00000 -0.01281 -0.01162 1.90795 A23 0.73400 0.00012 0.00000 -0.01072 -0.01211 0.72189 A24 1.15118 0.00024 0.00000 0.02243 0.01998 1.17117 A25 1.11404 -0.00001 0.00000 -0.05528 -0.05682 1.05722 A26 1.54159 -0.00037 0.00000 -0.04704 -0.04955 1.49204 A27 2.05152 -0.00092 0.00000 -0.02700 -0.02711 2.02441 A28 2.03859 0.00025 0.00000 0.00700 0.00690 2.04549 A29 1.91673 0.00019 0.00000 -0.00102 -0.00117 1.91556 D1 -1.95213 -0.00040 0.00000 -0.03503 -0.03470 -1.98683 D2 0.91538 -0.00046 0.00000 -0.05860 -0.05872 0.85666 D3 -0.25959 -0.00006 0.00000 -0.04870 -0.04880 -0.30839 D4 -2.58819 -0.00027 0.00000 -0.07223 -0.07244 -2.66063 D5 -3.12535 -0.00001 0.00000 -0.02468 -0.02447 3.13336 D6 0.82924 -0.00023 0.00000 -0.04821 -0.04811 0.78113 D7 2.57599 0.00005 0.00000 -0.00296 -0.00082 2.57517 D8 0.25994 0.00050 0.00000 0.01692 0.01718 0.27712 D9 -1.76115 0.00050 0.00000 -0.01630 -0.01516 -1.77630 D10 -1.80127 0.00001 0.00000 -0.09712 -0.09588 -1.89714 D11 -0.84057 0.00003 0.00000 -0.03287 -0.03174 -0.87231 D12 3.12656 0.00049 0.00000 -0.01299 -0.01374 3.11283 D13 1.10548 0.00049 0.00000 -0.04621 -0.04608 1.05940 D14 1.06536 0.00000 0.00000 -0.12703 -0.12680 0.93856 D15 -0.15112 0.00032 0.00000 0.11067 0.11033 -0.04079 D16 -0.92478 0.00040 0.00000 0.10218 0.10347 -0.82131 D17 1.20444 0.00037 0.00000 0.14806 0.14894 1.35338 D18 1.21139 0.00006 0.00000 0.09882 0.09953 1.31092 D19 -2.94258 0.00003 0.00000 0.14469 0.14500 -2.79757 D20 -3.07346 0.00010 0.00000 0.09921 0.09973 -2.97372 D21 -0.94424 0.00008 0.00000 0.14508 0.14520 -0.79904 D22 -1.73568 0.00056 0.00000 -0.06756 -0.06808 -1.80376 D23 0.28187 0.00037 0.00000 -0.05590 -0.05614 0.22572 D24 2.60218 0.00008 0.00000 -0.06270 -0.06186 2.54032 D25 1.11069 0.00110 0.00000 -0.05280 -0.05337 1.05732 D26 3.12824 0.00091 0.00000 -0.04115 -0.04144 3.08680 D27 -0.83463 0.00062 0.00000 -0.04795 -0.04716 -0.88179 D28 -2.62782 0.00098 0.00000 0.04911 0.04911 -2.57871 D29 -0.29288 0.00049 0.00000 0.02349 0.02358 -0.26930 D30 0.80895 0.00055 0.00000 0.03651 0.03642 0.84537 D31 -3.13929 0.00006 0.00000 0.01089 0.01089 -3.12840 D32 -1.61213 -0.00036 0.00000 -0.04098 -0.04289 -1.65502 D33 -2.42602 -0.00043 0.00000 -0.03148 -0.02831 -2.45433 D34 2.29805 0.00016 0.00000 -0.06320 -0.06691 2.23114 D35 1.48416 0.00008 0.00000 -0.05370 -0.05233 1.43183 D36 -0.47890 -0.00014 0.00000 -0.06655 -0.06078 -0.53969 D37 1.49544 0.00044 0.00000 -0.05081 -0.04757 1.44787 D38 -2.41672 -0.00013 0.00000 -0.07028 -0.06630 -2.48303 Item Value Threshold Converged? Maximum Force 0.001095 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.204382 0.001800 NO RMS Displacement 0.060417 0.001200 NO Predicted change in Energy=-3.609204D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.290465 -0.621450 0.480645 2 1 0 0.520364 -1.434932 1.162181 3 6 0 1.166380 -0.413197 -0.621939 4 1 0 2.160709 -0.870120 -0.566293 5 1 0 1.247643 0.601224 -1.031269 6 6 0 -1.011553 -0.049796 0.481120 7 1 0 -1.087441 1.018560 0.248436 8 1 0 -1.627704 -0.285736 1.358432 9 6 0 -0.908368 -0.606748 -1.974619 10 1 0 -1.067495 0.181429 -2.704656 11 6 0 -1.831175 -0.726727 -0.900871 12 1 0 -2.755973 -0.144287 -1.027899 13 1 0 -2.078695 -1.718290 -0.507332 14 6 0 0.358257 -1.249574 -1.918971 15 1 0 0.348318 -2.310281 -1.625508 16 1 0 1.027724 -1.108366 -2.770664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085862 0.000000 3 C 1.423478 2.155078 0.000000 4 H 2.157715 2.448952 1.095704 0.000000 5 H 2.167258 3.079949 1.096906 1.792971 0.000000 6 C 1.421984 2.174676 2.468236 3.439950 2.795552 7 H 2.154571 3.072391 2.808413 3.844655 2.695261 8 H 2.136020 2.444046 3.427100 4.289306 3.842524 9 C 2.732351 3.544951 2.484307 3.387032 2.645276 10 H 3.554548 4.481779 3.111509 4.012437 2.887267 11 C 2.533974 3.207408 3.026786 4.008446 3.355529 12 H 3.432808 4.146878 3.952463 4.991360 4.072436 13 H 2.791429 3.102044 3.499559 4.323820 4.088909 14 C 2.481390 3.090976 1.742091 2.285292 2.237068 15 H 2.700255 2.926951 2.296803 2.545734 3.104636 16 H 3.369221 3.978860 2.262632 2.489913 2.448786 6 7 8 9 10 6 C 0.000000 7 H 1.096031 0.000000 8 H 1.097719 1.795874 0.000000 9 C 2.520218 2.759650 3.424869 0.000000 10 H 3.194647 3.069518 4.128046 1.086047 0.000000 11 C 1.743535 2.218124 2.310914 1.420881 2.159073 12 H 2.308478 2.401092 2.643402 2.126921 2.401783 13 H 2.213528 3.007344 2.395137 2.181313 3.075661 14 C 3.012687 3.454291 3.951506 1.421499 2.167449 15 H 3.375933 4.080962 4.111854 2.145499 3.062304 16 H 3.981623 4.255901 4.977695 2.152617 2.461274 11 12 13 14 15 11 C 0.000000 12 H 1.100284 0.000000 13 H 1.095142 1.790861 0.000000 14 C 2.470528 3.422586 2.855023 0.000000 15 H 2.789790 3.832139 2.736999 1.100600 0.000000 16 H 3.437307 4.275867 3.891596 1.092477 1.793760 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 -0.054673 1.349595 -0.228082 2 1 0 -0.125577 1.920647 -1.148934 3 6 0 -1.252430 0.787260 0.296749 4 1 0 -2.201034 1.194006 -0.071048 5 1 0 -1.314386 0.625251 1.379855 6 6 0 1.212673 0.877610 0.211351 7 1 0 1.372973 0.812614 1.293646 8 1 0 2.080987 1.348706 -0.267277 9 6 0 0.022432 -1.343794 0.225184 10 1 0 0.005713 -1.931193 1.138518 11 6 0 1.265930 -0.812986 -0.211691 12 1 0 2.145111 -1.232312 0.300005 13 1 0 1.474481 -0.733461 -1.283846 14 6 0 -1.202792 -0.849062 -0.298960 15 1 0 -1.260065 -0.766258 -1.394945 16 1 0 -2.125048 -1.289741 0.086725 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7054017 4.4548623 2.6329118 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6160577624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.001266 0.001173 -0.011952 Ang= 1.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.910295463627E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-08 -V/T= 1.0043 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 0.002985741 -0.001623433 -0.000890031 2 1 -0.001263095 0.000784401 0.001013638 3 6 -0.002066817 -0.003598607 -0.000414715 4 1 -0.000674266 0.000218005 0.000839718 5 1 0.000223279 0.000390590 0.001506768 6 6 0.000498706 0.001971114 0.000417098 7 1 0.000427100 0.001026035 0.000336351 8 1 -0.001148694 0.000268023 -0.002205478 9 6 -0.001745300 -0.000168767 -0.003110437 10 1 0.000762271 0.000209136 0.000219576 11 6 -0.001761862 0.001168265 0.002709377 12 1 0.000688839 -0.001018355 0.002524973 13 1 0.001779567 -0.001490185 -0.002293736 14 6 -0.001300006 -0.000492170 -0.000955933 15 1 0.002730587 0.002993868 0.002510465 16 1 -0.000136049 -0.000637919 -0.002207632 ------------------------------------------------------------------- Cartesian Forces: Max 0.003598607 RMS 0.001602087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004580351 RMS 0.001664227 Search for a saddle point. Step number 23 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.17032 0.00161 0.00353 0.00752 0.01247 Eigenvalues --- 0.01499 0.01793 0.01960 0.02248 0.03023 Eigenvalues --- 0.03351 0.03686 0.03912 0.04925 0.05658 Eigenvalues --- 0.06230 0.06831 0.07227 0.08313 0.09047 Eigenvalues --- 0.09900 0.10988 0.11471 0.12455 0.12717 Eigenvalues --- 0.20484 0.22285 0.22634 0.23678 0.26011 Eigenvalues --- 0.26339 0.26444 0.26660 0.27212 0.27351 Eigenvalues --- 0.37061 0.41248 0.52756 0.54780 0.66562 Eigenvalues --- 0.78700 0.89359 Eigenvectors required to have negative eigenvalues: R9 D26 D30 D33 D32 1 0.35376 -0.33710 0.27129 0.26383 0.21916 D23 A18 D37 D1 D28 1 -0.21192 -0.18643 -0.18149 0.16610 0.15495 RFO step: Lambda0=7.680840125D-06 Lambda=-2.15438052D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04727563 RMS(Int)= 0.00206821 Iteration 2 RMS(Cart)= 0.00150030 RMS(Int)= 0.00088799 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00088799 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05198 0.00001 0.00000 -0.00150 -0.00186 2.05012 R2 2.68998 -0.00348 0.00000 -0.00262 -0.00262 2.68736 R3 2.68716 0.00232 0.00000 0.00142 0.00194 2.68910 R4 5.86201 -0.00129 0.00000 -0.13863 -0.13811 5.72390 R5 2.07058 -0.00066 0.00000 -0.00147 -0.00147 2.06911 R6 2.07285 -0.00018 0.00000 0.00019 0.00019 2.07304 R7 2.07120 0.00088 0.00000 0.00166 0.00229 2.07349 R8 2.07439 -0.00086 0.00000 -0.00454 -0.00383 2.07056 R9 3.29480 0.00076 0.00000 -0.00245 -0.00457 3.29024 R10 4.36239 0.00019 0.00000 -0.03089 -0.03143 4.33097 R11 4.53741 0.00061 0.00000 0.07285 0.07348 4.61089 R12 4.99531 -0.00127 0.00000 -0.13712 -0.13721 4.85809 R13 2.05233 -0.00011 0.00000 -0.00216 -0.00216 2.05017 R14 2.68508 0.00304 0.00000 0.00491 0.00491 2.68999 R15 2.68624 0.00029 0.00000 0.00104 0.00104 2.68729 R16 2.07924 -0.00093 0.00000 -0.00770 -0.00745 2.07178 R17 2.06952 0.00057 0.00000 0.00361 0.00359 2.07311 R18 2.07983 -0.00224 0.00000 -0.00661 -0.00661 2.07322 R19 2.06448 0.00156 0.00000 0.00497 0.00497 2.06945 A1 2.05497 -0.00150 0.00000 0.02140 0.02104 2.07601 A2 2.08842 -0.00030 0.00000 -0.00892 -0.00847 2.07995 A3 2.10002 0.00177 0.00000 -0.00975 -0.00998 2.09004 A4 1.10766 -0.00018 0.00000 0.01697 0.01545 1.12311 A5 2.04661 -0.00110 0.00000 -0.01202 -0.01227 2.03434 A6 2.06001 -0.00148 0.00000 -0.01565 -0.01589 2.04412 A7 1.91492 0.00081 0.00000 0.00082 0.00048 1.91541 A8 2.04338 0.00194 0.00000 -0.00003 -0.00007 2.04331 A9 2.01286 -0.00135 0.00000 0.01282 0.01322 2.02608 A10 1.84843 -0.00003 0.00000 -0.01515 -0.01554 1.83290 A11 2.31208 0.00016 0.00000 0.00079 -0.00275 2.30933 A12 1.91805 -0.00012 0.00000 -0.00344 -0.00311 1.91494 A13 1.74937 -0.00085 0.00000 0.02226 0.02204 1.77141 A14 1.86103 0.00036 0.00000 -0.01859 -0.01888 1.84215 A15 2.06473 -0.00079 0.00000 0.01146 0.01144 2.07618 A16 2.07723 -0.00341 0.00000 -0.00015 -0.00015 2.07708 A17 2.10707 0.00415 0.00000 -0.01311 -0.01312 2.09394 A18 1.83475 0.00171 0.00000 -0.00433 -0.00497 1.82978 A19 1.74462 -0.00076 0.00000 0.02707 0.02643 1.77105 A20 1.99757 -0.00060 0.00000 0.02891 0.02834 2.02590 A21 2.08840 0.00057 0.00000 -0.04040 -0.03989 2.04851 A22 1.90795 -0.00086 0.00000 0.00478 0.00565 1.91360 A23 0.72189 0.00008 0.00000 0.00926 0.00832 0.73021 A24 1.17117 -0.00030 0.00000 -0.01430 -0.01568 1.15548 A25 1.05722 0.00082 0.00000 0.04389 0.04292 1.10013 A26 1.49204 0.00188 0.00000 0.03718 0.03567 1.52771 A27 2.02441 0.00458 0.00000 0.02182 0.02180 2.04621 A28 2.04549 -0.00187 0.00000 -0.00840 -0.00842 2.03706 A29 1.91556 -0.00058 0.00000 -0.00054 -0.00057 1.91499 D1 -1.98683 0.00066 0.00000 0.03422 0.03442 -1.95242 D2 0.85666 0.00084 0.00000 0.04256 0.04240 0.89906 D3 -0.30839 -0.00062 0.00000 0.01964 0.01962 -0.28878 D4 -2.66063 0.00124 0.00000 0.05304 0.05282 -2.60781 D5 3.13336 -0.00043 0.00000 0.01105 0.01128 -3.13855 D6 0.78113 0.00143 0.00000 0.04445 0.04448 0.82560 D7 2.57517 -0.00064 0.00000 0.00050 0.00167 2.57685 D8 0.27712 -0.00108 0.00000 -0.00826 -0.00815 0.26897 D9 -1.77630 -0.00074 0.00000 0.01792 0.01851 -1.75780 D10 -1.89714 0.00169 0.00000 0.07971 0.08041 -1.81673 D11 -0.87231 -0.00103 0.00000 0.01442 0.01508 -0.85723 D12 3.11283 -0.00147 0.00000 0.00566 0.00526 3.11808 D13 1.05940 -0.00113 0.00000 0.03184 0.03191 1.09132 D14 0.93856 0.00129 0.00000 0.09363 0.09382 1.03238 D15 -0.04079 -0.00219 0.00000 -0.08112 -0.08113 -0.12192 D16 -0.82131 -0.00365 0.00000 -0.07911 -0.07820 -0.89951 D17 1.35338 -0.00268 0.00000 -0.11353 -0.11274 1.24064 D18 1.31092 -0.00188 0.00000 -0.07506 -0.07464 1.23629 D19 -2.79757 -0.00091 0.00000 -0.10948 -0.10918 -2.90675 D20 -2.97372 -0.00224 0.00000 -0.07591 -0.07559 -3.04932 D21 -0.79904 -0.00127 0.00000 -0.11033 -0.11014 -0.90917 D22 -1.80376 -0.00161 0.00000 0.04165 0.04131 -1.76245 D23 0.22572 -0.00070 0.00000 0.03517 0.03499 0.26072 D24 2.54032 -0.00216 0.00000 0.03127 0.03182 2.57214 D25 1.05732 -0.00241 0.00000 0.03449 0.03413 1.09144 D26 3.08680 -0.00150 0.00000 0.02801 0.02781 3.11461 D27 -0.88179 -0.00296 0.00000 0.02411 0.02464 -0.85715 D28 -2.57871 -0.00360 0.00000 -0.02589 -0.02588 -2.60459 D29 -0.26930 -0.00142 0.00000 -0.01135 -0.01132 -0.28062 D30 0.84537 -0.00322 0.00000 -0.02049 -0.02052 0.82485 D31 -3.12840 -0.00104 0.00000 -0.00596 -0.00596 -3.13436 D32 -1.65502 -0.00086 0.00000 0.02989 0.02860 -1.62642 D33 -2.45433 -0.00102 0.00000 0.01566 0.01755 -2.43679 D34 2.23114 -0.00020 0.00000 0.05594 0.05372 2.28486 D35 1.43183 -0.00036 0.00000 0.04171 0.04266 1.47449 D36 -0.53969 0.00100 0.00000 0.04095 0.04434 -0.49534 D37 1.44787 0.00282 0.00000 0.03662 0.03838 1.48625 D38 -2.48303 0.00150 0.00000 0.04456 0.04684 -2.43618 Item Value Threshold Converged? Maximum Force 0.004580 0.000450 NO RMS Force 0.001664 0.000300 NO Maximum Displacement 0.148975 0.001800 NO RMS Displacement 0.046895 0.001200 NO Predicted change in Energy=-1.244400D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.280653 -0.625540 0.487755 2 1 0 0.476602 -1.425548 1.193833 3 6 0 1.163310 -0.447440 -0.612943 4 1 0 2.139181 -0.938933 -0.542423 5 1 0 1.289381 0.574006 -0.992646 6 6 0 -1.006761 -0.019706 0.465714 7 1 0 -1.053356 1.044707 0.203423 8 1 0 -1.645980 -0.214812 1.333971 9 6 0 -0.925125 -0.595374 -1.981563 10 1 0 -1.100361 0.198670 -2.699756 11 6 0 -1.824428 -0.746876 -0.888589 12 1 0 -2.779707 -0.215630 -0.973328 13 1 0 -1.999861 -1.764070 -0.517052 14 6 0 0.351033 -1.221642 -1.943652 15 1 0 0.384191 -2.276053 -1.642403 16 1 0 1.002684 -1.064050 -2.809549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084875 0.000000 3 C 1.422090 2.166265 0.000000 4 H 2.147930 2.452661 1.094925 0.000000 5 H 2.155929 3.072380 1.097005 1.792720 0.000000 6 C 1.423009 2.169542 2.460826 3.429032 2.784165 7 H 2.156421 3.069827 2.794023 3.831892 2.672182 8 H 2.143990 2.447626 3.425887 4.286332 3.827757 9 C 2.748153 3.568917 2.501313 3.402811 2.692479 10 H 3.570259 4.503880 3.145863 4.054979 2.960738 11 C 2.518017 3.176761 3.015331 3.983329 3.383986 12 H 3.415933 4.094391 3.966232 4.990421 4.145043 13 H 2.739824 3.028959 3.427588 4.220564 4.063485 14 C 2.504403 3.146611 1.740681 2.289288 2.238139 15 H 2.696755 2.962454 2.238446 2.465327 3.060129 16 H 3.403797 4.053950 2.287157 2.539122 2.463039 6 7 8 9 10 6 C 0.000000 7 H 1.097243 0.000000 8 H 1.095691 1.793245 0.000000 9 C 2.515397 2.735046 3.414268 0.000000 10 H 3.174374 3.024308 4.091408 1.084903 0.000000 11 C 1.741118 2.235355 2.292315 1.423479 2.167638 12 H 2.291848 2.439976 2.570792 2.144812 2.443849 13 H 2.234924 3.050276 2.439615 2.160023 3.070121 14 C 3.015510 3.423241 3.967944 1.422050 2.166915 15 H 3.386740 4.062150 4.150797 2.157317 3.073457 16 H 3.981943 4.213331 4.990530 2.149806 2.455467 11 12 13 14 15 11 C 0.000000 12 H 1.096340 0.000000 13 H 1.097041 1.792767 0.000000 14 C 2.463978 3.428574 2.802877 0.000000 15 H 2.790092 3.834482 2.685562 1.097102 0.000000 16 H 3.432674 4.289290 3.841985 1.095108 1.792683 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 -0.006218 1.355557 -0.229793 2 1 0 -0.020301 1.940460 -1.143382 3 6 0 -1.228949 0.826746 0.267828 4 1 0 -2.149953 1.262262 -0.133343 5 1 0 -1.317372 0.709423 1.354952 6 6 0 1.231728 0.836552 0.242520 7 1 0 1.354394 0.748998 1.329364 8 1 0 2.135887 1.271573 -0.197697 9 6 0 -0.004528 -1.354044 0.228902 10 1 0 -0.015063 -1.940920 1.141305 11 6 0 1.234429 -0.835570 -0.242757 12 1 0 2.138387 -1.267944 0.202074 13 1 0 1.363674 -0.747459 -1.328589 14 6 0 -1.229415 -0.829477 -0.267797 15 1 0 -1.321534 -0.712511 -1.354749 16 1 0 -2.150400 -1.262465 0.136641 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6841585 4.4766417 2.6318885 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6354496160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 -0.000995 -0.001139 0.014087 Ang= -1.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.898072693916E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 1.0043 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 0.000039034 -0.000950545 -0.000205237 2 1 -0.000248718 0.000082358 0.000010113 3 6 0.000390287 0.000438369 0.000302305 4 1 0.000051487 -0.000146484 -0.000291798 5 1 0.000149099 0.000206430 -0.000015728 6 6 -0.000700812 0.000359849 -0.000588701 7 1 0.000096101 -0.000001156 -0.000232328 8 1 -0.000502968 0.000171417 -0.000464911 9 6 -0.000274255 0.000233370 -0.000329993 10 1 0.000095236 0.000104982 0.000141633 11 6 0.000417616 0.000177612 0.001077409 12 1 0.000260572 -0.000257959 0.000584691 13 1 0.000501330 -0.000122051 -0.000185750 14 6 -0.000093371 -0.000216244 0.000243027 15 1 -0.000132757 -0.000113594 -0.000061691 16 1 -0.000047883 0.000033645 0.000016957 ------------------------------------------------------------------- Cartesian Forces: Max 0.001077409 RMS 0.000345512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000619380 RMS 0.000196006 Search for a saddle point. Step number 24 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.17044 0.00264 0.00453 0.00857 0.01312 Eigenvalues --- 0.01475 0.01731 0.02080 0.02303 0.03009 Eigenvalues --- 0.03330 0.03691 0.03932 0.04914 0.05620 Eigenvalues --- 0.06215 0.06820 0.07234 0.08392 0.09123 Eigenvalues --- 0.09979 0.10976 0.11445 0.12420 0.12807 Eigenvalues --- 0.20566 0.22298 0.22657 0.23690 0.26058 Eigenvalues --- 0.26344 0.26449 0.26666 0.27214 0.27359 Eigenvalues --- 0.37335 0.41369 0.52781 0.55104 0.66732 Eigenvalues --- 0.79051 0.89973 Eigenvectors required to have negative eigenvalues: D26 R9 D30 D33 D32 1 -0.34505 0.34366 0.27903 0.26455 0.22412 D23 A18 D37 D1 D28 1 -0.21736 -0.18668 -0.17600 0.16342 0.16156 RFO step: Lambda0=1.497289840D-06 Lambda=-2.67470183D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02849629 RMS(Int)= 0.00079452 Iteration 2 RMS(Cart)= 0.00071247 RMS(Int)= 0.00028096 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00028096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05012 0.00000 0.00000 -0.00166 -0.00179 2.04833 R2 2.68736 0.00043 0.00000 -0.00007 -0.00007 2.68729 R3 2.68910 0.00057 0.00000 0.00205 0.00222 2.69132 R4 5.72390 -0.00019 0.00000 -0.09128 -0.09115 5.63275 R5 2.06911 0.00009 0.00000 0.00010 0.00010 2.06921 R6 2.07304 0.00021 0.00000 0.00117 0.00117 2.07421 R7 2.07349 0.00004 0.00000 0.00045 0.00055 2.07404 R8 2.07056 0.00014 0.00000 -0.00004 0.00018 2.07074 R9 3.29024 -0.00036 0.00000 -0.01479 -0.01545 3.27479 R10 4.33097 -0.00028 0.00000 -0.03598 -0.03622 4.29475 R11 4.61089 -0.00006 0.00000 -0.00083 -0.00047 4.61042 R12 4.85809 -0.00059 0.00000 -0.09903 -0.09907 4.75902 R13 2.05017 -0.00003 0.00000 -0.00173 -0.00173 2.04844 R14 2.68999 -0.00029 0.00000 0.00066 0.00066 2.69065 R15 2.68729 -0.00011 0.00000 0.00014 0.00014 2.68742 R16 2.07178 0.00010 0.00000 -0.00293 -0.00290 2.06889 R17 2.07311 -0.00003 0.00000 0.00082 0.00083 2.07394 R18 2.07322 0.00009 0.00000 0.00065 0.00065 2.07387 R19 2.06945 -0.00004 0.00000 -0.00166 -0.00166 2.06779 A1 2.07601 0.00015 0.00000 0.00870 0.00856 2.08458 A2 2.07995 -0.00013 0.00000 -0.00136 -0.00116 2.07879 A3 2.09004 0.00002 0.00000 -0.00473 -0.00487 2.08517 A4 1.12311 0.00011 0.00000 0.01011 0.00968 1.13279 A5 2.03434 0.00036 0.00000 0.01096 0.01089 2.04523 A6 2.04412 -0.00002 0.00000 0.00527 0.00521 2.04932 A7 1.91541 -0.00014 0.00000 -0.00206 -0.00215 1.91326 A8 2.04331 -0.00009 0.00000 0.00184 0.00182 2.04513 A9 2.02608 0.00018 0.00000 0.01282 0.01295 2.03903 A10 1.83290 -0.00005 0.00000 -0.00887 -0.00898 1.82392 A11 2.30933 0.00001 0.00000 -0.00018 -0.00119 2.30814 A12 1.91494 -0.00003 0.00000 0.00086 0.00083 1.91577 A13 1.77141 0.00012 0.00000 -0.00121 -0.00142 1.76999 A14 1.84215 -0.00016 0.00000 -0.01010 -0.01010 1.83205 A15 2.07618 0.00025 0.00000 0.00514 0.00510 2.08128 A16 2.07708 0.00036 0.00000 0.00593 0.00590 2.08297 A17 2.09394 -0.00062 0.00000 -0.01457 -0.01460 2.07934 A18 1.82978 0.00004 0.00000 -0.01054 -0.01064 1.81914 A19 1.77105 0.00015 0.00000 0.01430 0.01408 1.78513 A20 2.02590 0.00003 0.00000 0.01441 0.01410 2.04000 A21 2.04851 -0.00020 0.00000 -0.01133 -0.01121 2.03730 A22 1.91360 0.00005 0.00000 0.00479 0.00511 1.91871 A23 0.73021 0.00009 0.00000 0.00979 0.00965 0.73985 A24 1.15548 -0.00002 0.00000 -0.00662 -0.00719 1.14829 A25 1.10013 0.00003 0.00000 0.02947 0.02922 1.12935 A26 1.52771 0.00000 0.00000 0.01998 0.01962 1.54733 A27 2.04621 -0.00020 0.00000 -0.00926 -0.00930 2.03691 A28 2.03706 -0.00003 0.00000 -0.00306 -0.00310 2.03396 A29 1.91499 0.00008 0.00000 0.00062 0.00057 1.91555 D1 -1.95242 -0.00022 0.00000 0.00988 0.00984 -1.94258 D2 0.89906 -0.00009 0.00000 0.01901 0.01886 0.91793 D3 -0.28878 0.00031 0.00000 0.03185 0.03184 -0.25693 D4 -2.60781 0.00014 0.00000 0.01634 0.01628 -2.59153 D5 -3.13855 0.00020 0.00000 0.02209 0.02214 -3.11641 D6 0.82560 0.00002 0.00000 0.00657 0.00658 0.83218 D7 2.57685 0.00007 0.00000 0.02451 0.02494 2.60179 D8 0.26897 0.00000 0.00000 0.00652 0.00651 0.27548 D9 -1.75780 0.00014 0.00000 0.01811 0.01821 -1.73958 D10 -1.81673 0.00012 0.00000 0.05205 0.05226 -1.76447 D11 -0.85723 0.00022 0.00000 0.03598 0.03624 -0.82099 D12 3.11808 0.00016 0.00000 0.01799 0.01781 3.13589 D13 1.09132 0.00030 0.00000 0.02958 0.02951 1.12083 D14 1.03238 0.00028 0.00000 0.06351 0.06356 1.09594 D15 -0.12192 -0.00019 0.00000 -0.03927 -0.03923 -0.16115 D16 -0.89951 0.00005 0.00000 -0.05112 -0.05074 -0.95025 D17 1.24064 -0.00010 0.00000 -0.06170 -0.06141 1.17923 D18 1.23629 -0.00002 0.00000 -0.05326 -0.05299 1.18330 D19 -2.90675 -0.00016 0.00000 -0.06383 -0.06366 -2.97041 D20 -3.04932 -0.00006 0.00000 -0.05633 -0.05613 -3.10545 D21 -0.90917 -0.00020 0.00000 -0.06690 -0.06680 -0.97597 D22 -1.76245 0.00022 0.00000 0.04424 0.04420 -1.71825 D23 0.26072 0.00024 0.00000 0.02785 0.02773 0.28844 D24 2.57214 0.00012 0.00000 0.03920 0.03935 2.61149 D25 1.09144 0.00027 0.00000 0.03157 0.03154 1.12299 D26 3.11461 0.00028 0.00000 0.01519 0.01507 3.12968 D27 -0.85715 0.00016 0.00000 0.02654 0.02669 -0.83046 D28 -2.60459 0.00014 0.00000 0.00486 0.00484 -2.59975 D29 -0.28062 0.00000 0.00000 -0.00858 -0.00856 -0.28918 D30 0.82485 0.00011 0.00000 0.01766 0.01764 0.84250 D31 -3.13436 -0.00002 0.00000 0.00422 0.00424 -3.13012 D32 -1.62642 -0.00002 0.00000 0.03441 0.03416 -1.59226 D33 -2.43679 -0.00012 0.00000 0.02515 0.02585 -2.41094 D34 2.28486 0.00021 0.00000 0.03170 0.03108 2.31594 D35 1.47449 0.00011 0.00000 0.02244 0.02277 1.49726 D36 -0.49534 -0.00004 0.00000 0.02299 0.02400 -0.47135 D37 1.48625 0.00002 0.00000 0.01451 0.01521 1.50146 D38 -2.43618 -0.00010 0.00000 0.03008 0.03075 -2.40543 Item Value Threshold Converged? Maximum Force 0.000619 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.095099 0.001800 NO RMS Displacement 0.028386 0.001200 NO Predicted change in Energy=-1.425592D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.273735 -0.627858 0.490289 2 1 0 0.452904 -1.421180 1.206835 3 6 0 1.167564 -0.458249 -0.602660 4 1 0 2.132411 -0.972687 -0.544280 5 1 0 1.315836 0.561471 -0.980776 6 6 0 -1.006826 -0.005817 0.451237 7 1 0 -1.042457 1.049845 0.153099 8 1 0 -1.662724 -0.169669 1.313617 9 6 0 -0.930742 -0.586296 -1.977882 10 1 0 -1.109454 0.223188 -2.676328 11 6 0 -1.817833 -0.765282 -0.878642 12 1 0 -2.787527 -0.260505 -0.937767 13 1 0 -1.951996 -1.791936 -0.514709 14 6 0 0.347575 -1.208570 -1.944504 15 1 0 0.371932 -2.271017 -1.670640 16 1 0 0.999058 -1.033728 -2.806095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083928 0.000000 3 C 1.422053 2.170771 0.000000 4 H 2.154974 2.467446 1.094981 0.000000 5 H 2.159747 3.075905 1.097627 1.791915 0.000000 6 C 1.424183 2.169100 2.458326 3.432302 2.786976 7 H 2.158876 3.074480 2.780236 3.828414 2.661903 8 H 2.153527 2.460399 3.430149 4.301123 3.830225 9 C 2.746700 3.571264 2.512075 3.404030 2.712693 10 H 3.558786 4.497095 3.154246 4.060225 2.978484 11 C 2.503501 3.152089 3.013807 3.969791 3.404495 12 H 3.397885 4.055475 3.974185 4.986765 4.185103 13 H 2.705361 2.980725 3.393835 4.165864 4.053945 14 C 2.504176 3.160259 1.742386 2.280769 2.235921 15 H 2.716473 3.001439 2.249386 2.460413 3.064287 16 H 3.399555 4.068416 2.283571 2.530617 2.444749 6 7 8 9 10 6 C 0.000000 7 H 1.097532 0.000000 8 H 1.095787 1.794086 0.000000 9 C 2.498671 2.688962 3.397549 0.000000 10 H 3.137616 2.948476 4.047234 1.083988 0.000000 11 C 1.732944 2.227192 2.277019 1.423830 2.170380 12 H 2.272684 2.439729 2.518366 2.153050 2.464240 13 H 2.239781 3.057605 2.461343 2.153463 3.072979 14 C 3.003430 3.381208 3.966859 1.422124 2.169892 15 H 3.396243 4.044087 4.178670 2.151661 3.070338 16 H 3.961109 4.155224 4.980332 2.147153 2.458150 11 12 13 14 15 11 C 0.000000 12 H 1.094807 0.000000 13 H 1.097481 1.795096 0.000000 14 C 2.453886 3.426545 2.769957 0.000000 15 H 2.773007 3.815946 2.639382 1.097447 0.000000 16 H 3.423743 4.292639 3.812355 1.094230 1.792604 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 -0.022920 1.353150 -0.233510 2 1 0 -0.025430 1.940477 -1.144520 3 6 0 -1.245333 0.814526 0.254163 4 1 0 -2.172504 1.215391 -0.168501 5 1 0 -1.352164 0.706832 1.341257 6 6 0 1.212790 0.845489 0.260046 7 1 0 1.309613 0.731979 1.347390 8 1 0 2.127967 1.287785 -0.149313 9 6 0 0.024933 -1.352644 0.236329 10 1 0 0.037509 -1.921284 1.159107 11 6 0 1.242290 -0.806940 -0.261205 12 1 0 2.171729 -1.212133 0.151790 13 1 0 1.329382 -0.706546 -1.350609 14 6 0 -1.211195 -0.851022 -0.256417 15 1 0 -1.309350 -0.764992 -1.346074 16 1 0 -2.120136 -1.292868 0.163032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6991773 4.4855704 2.6452030 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7594683302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000183 0.000354 -0.008194 Ang= 0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.898004587308E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 1.0043 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 0.000857213 0.000926697 0.000487905 2 1 0.000083522 -0.000309097 -0.000242773 3 6 -0.000532845 -0.000731077 -0.000705627 4 1 -0.000040955 0.000163074 0.001021645 5 1 -0.000282394 -0.000041697 0.000485831 6 6 -0.000842509 -0.000304412 -0.000112639 7 1 0.000575103 0.000444516 0.000838763 8 1 0.000722459 0.000179055 0.000261497 9 6 0.000364775 0.000546654 0.000088447 10 1 -0.000109879 -0.000135200 -0.000183551 11 6 -0.000266543 0.000074188 0.000302584 12 1 -0.000497127 -0.000414942 -0.000775891 13 1 -0.000420412 -0.000013915 0.000180064 14 6 -0.000806130 -0.000595966 -0.001941363 15 1 0.000761288 0.000309243 0.000733702 16 1 0.000434433 -0.000097122 -0.000438593 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941363 RMS 0.000570980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002570717 RMS 0.000637034 Search for a saddle point. Step number 25 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 18 19 20 21 22 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.15838 0.00243 0.00690 0.00822 0.01220 Eigenvalues --- 0.01471 0.01728 0.01900 0.02382 0.03119 Eigenvalues --- 0.03401 0.03755 0.04143 0.04911 0.05684 Eigenvalues --- 0.06247 0.06793 0.07149 0.08445 0.09072 Eigenvalues --- 0.10324 0.11087 0.11403 0.12301 0.13007 Eigenvalues --- 0.20608 0.22307 0.22680 0.23689 0.26051 Eigenvalues --- 0.26344 0.26449 0.26678 0.27217 0.27352 Eigenvalues --- 0.37455 0.41412 0.52794 0.55492 0.66885 Eigenvalues --- 0.79396 0.90633 Eigenvectors required to have negative eigenvalues: R9 D26 D33 D30 D32 1 0.35879 -0.31651 0.26342 0.24152 0.21429 D23 A18 D37 R12 D1 1 -0.20464 -0.18997 -0.18894 0.16559 0.16364 RFO step: Lambda0=1.341089978D-05 Lambda=-1.84813836D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00896536 RMS(Int)= 0.00007160 Iteration 2 RMS(Cart)= 0.00007368 RMS(Int)= 0.00002687 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04833 -0.00013 0.00000 0.00072 0.00072 2.04905 R2 2.68729 -0.00123 0.00000 0.00025 0.00025 2.68754 R3 2.69132 0.00008 0.00000 -0.00204 -0.00205 2.68927 R4 5.63275 0.00027 0.00000 -0.01403 -0.01403 5.61873 R5 2.06921 -0.00006 0.00000 -0.00027 -0.00027 2.06894 R6 2.07421 -0.00024 0.00000 -0.00151 -0.00151 2.07270 R7 2.07404 0.00020 0.00000 -0.00032 -0.00032 2.07371 R8 2.07074 -0.00057 0.00000 -0.00136 -0.00136 2.06938 R9 3.27479 0.00063 0.00000 0.01267 0.01267 3.28746 R10 4.29475 0.00012 0.00000 0.01680 0.01680 4.31155 R11 4.61042 0.00054 0.00000 0.02216 0.02217 4.63259 R12 4.75902 0.00038 0.00000 0.03621 0.03620 4.79522 R13 2.04844 0.00004 0.00000 0.00082 0.00082 2.04926 R14 2.69065 0.00175 0.00000 -0.00008 -0.00008 2.69057 R15 2.68742 0.00048 0.00000 0.00015 0.00015 2.68758 R16 2.06889 -0.00017 0.00000 0.00017 0.00017 2.06905 R17 2.07394 0.00018 0.00000 -0.00001 -0.00001 2.07393 R18 2.07387 -0.00010 0.00000 -0.00043 -0.00043 2.07344 R19 2.06779 0.00059 0.00000 0.00153 0.00153 2.06932 A1 2.08458 -0.00080 0.00000 -0.00346 -0.00347 2.08110 A2 2.07879 0.00005 0.00000 0.00130 0.00126 2.08004 A3 2.08517 0.00074 0.00000 -0.00109 -0.00111 2.08406 A4 1.13279 0.00009 0.00000 0.00716 0.00713 1.13992 A5 2.04523 -0.00127 0.00000 -0.01126 -0.01133 2.03390 A6 2.04932 -0.00053 0.00000 -0.00592 -0.00599 2.04334 A7 1.91326 0.00069 0.00000 0.00338 0.00328 1.91654 A8 2.04513 -0.00004 0.00000 -0.00271 -0.00270 2.04243 A9 2.03903 -0.00052 0.00000 -0.00300 -0.00301 2.03602 A10 1.82392 0.00033 0.00000 -0.00302 -0.00304 1.82088 A11 2.30814 0.00031 0.00000 -0.00572 -0.00574 2.30239 A12 1.91577 0.00001 0.00000 -0.00072 -0.00076 1.91501 A13 1.76999 0.00018 0.00000 0.00487 0.00485 1.77484 A14 1.83205 0.00022 0.00000 0.00717 0.00720 1.83925 A15 2.08128 -0.00105 0.00000 -0.00198 -0.00200 2.07928 A16 2.08297 -0.00131 0.00000 -0.00301 -0.00303 2.07994 A17 2.07934 0.00257 0.00000 0.00750 0.00748 2.08682 A18 1.81914 0.00125 0.00000 0.00341 0.00344 1.82258 A19 1.78513 -0.00045 0.00000 -0.00730 -0.00731 1.77782 A20 2.04000 -0.00094 0.00000 -0.00349 -0.00351 2.03650 A21 2.03730 0.00025 0.00000 0.00430 0.00430 2.04160 A22 1.91871 0.00020 0.00000 -0.00079 -0.00076 1.91796 A23 0.73985 -0.00014 0.00000 -0.00547 -0.00545 0.73441 A24 1.14829 0.00024 0.00000 -0.00060 -0.00062 1.14767 A25 1.12935 0.00008 0.00000 -0.00551 -0.00550 1.12385 A26 1.54733 0.00034 0.00000 0.00351 0.00345 1.55077 A27 2.03691 0.00117 0.00000 0.01013 0.01006 2.04697 A28 2.03396 0.00012 0.00000 0.00527 0.00520 2.03916 A29 1.91555 -0.00035 0.00000 -0.00050 -0.00060 1.91496 D1 -1.94258 -0.00032 0.00000 0.00633 0.00630 -1.93628 D2 0.91793 -0.00023 0.00000 -0.00671 -0.00674 0.91118 D3 -0.25693 -0.00075 0.00000 -0.02926 -0.02922 -0.28616 D4 -2.59153 0.00028 0.00000 -0.01405 -0.01407 -2.60561 D5 -3.11641 -0.00073 0.00000 -0.01655 -0.01653 -3.13294 D6 0.83218 0.00030 0.00000 -0.00135 -0.00139 0.83080 D7 2.60179 -0.00025 0.00000 0.00822 0.00823 2.61002 D8 0.27548 0.00039 0.00000 0.01614 0.01614 0.29162 D9 -1.73958 0.00017 0.00000 0.01090 0.01089 -1.72869 D10 -1.76447 0.00027 0.00000 0.00617 0.00620 -1.75827 D11 -0.82099 -0.00041 0.00000 -0.00521 -0.00522 -0.82620 D12 3.13589 0.00024 0.00000 0.00271 0.00269 3.13858 D13 1.12083 0.00001 0.00000 -0.00253 -0.00256 1.11827 D14 1.09594 0.00011 0.00000 -0.00726 -0.00724 1.08869 D15 -0.16115 0.00013 0.00000 0.01778 0.01779 -0.14336 D16 -0.95025 -0.00073 0.00000 0.00730 0.00731 -0.94294 D17 1.17923 -0.00013 0.00000 0.01033 0.01032 1.18954 D18 1.18330 -0.00057 0.00000 0.00519 0.00519 1.18848 D19 -2.97041 0.00003 0.00000 0.00822 0.00820 -2.96221 D20 -3.10545 -0.00041 0.00000 0.00873 0.00875 -3.09670 D21 -0.97597 0.00019 0.00000 0.01175 0.01176 -0.96421 D22 -1.71825 -0.00027 0.00000 -0.01473 -0.01473 -1.73298 D23 0.28844 -0.00016 0.00000 -0.00978 -0.00979 0.27865 D24 2.61149 -0.00065 0.00000 -0.01010 -0.01010 2.60139 D25 1.12299 0.00028 0.00000 -0.00602 -0.00601 1.11697 D26 3.12968 0.00038 0.00000 -0.00107 -0.00108 3.12860 D27 -0.83046 -0.00011 0.00000 -0.00139 -0.00138 -0.83184 D28 -2.59975 -0.00061 0.00000 -0.00282 -0.00285 -2.60260 D29 -0.28918 0.00030 0.00000 0.01386 0.01389 -0.27529 D30 0.84250 -0.00120 0.00000 -0.01172 -0.01175 0.83075 D31 -3.13012 -0.00029 0.00000 0.00496 0.00499 -3.12514 D32 -1.59226 -0.00099 0.00000 -0.00904 -0.00903 -1.60128 D33 -2.41094 -0.00076 0.00000 -0.00401 -0.00400 -2.41494 D34 2.31594 -0.00060 0.00000 -0.01111 -0.01111 2.30483 D35 1.49726 -0.00037 0.00000 -0.00608 -0.00608 1.49118 D36 -0.47135 0.00014 0.00000 -0.00881 -0.00881 -0.48016 D37 1.50146 0.00148 0.00000 -0.00742 -0.00743 1.49403 D38 -2.40543 0.00051 0.00000 -0.00913 -0.00914 -2.41457 Item Value Threshold Converged? Maximum Force 0.002571 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.029951 0.001800 NO RMS Displacement 0.008976 0.001200 NO Predicted change in Energy=-8.634416D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.273043 -0.628852 0.490466 2 1 0 0.450239 -1.433091 1.195824 3 6 0 1.162747 -0.457714 -0.605778 4 1 0 2.130112 -0.965437 -0.534451 5 1 0 1.305803 0.564130 -0.977805 6 6 0 -1.005359 -0.004530 0.456934 7 1 0 -1.036241 1.053082 0.165896 8 1 0 -1.655078 -0.168593 1.323030 9 6 0 -0.931047 -0.590607 -1.980005 10 1 0 -1.114027 0.211426 -2.686572 11 6 0 -1.819544 -0.762169 -0.880775 12 1 0 -2.786921 -0.253582 -0.946490 13 1 0 -1.960034 -1.785226 -0.509201 14 6 0 0.348375 -1.211044 -1.951649 15 1 0 0.387782 -2.269593 -1.665630 16 1 0 1.001608 -1.036492 -2.813000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084310 0.000000 3 C 1.422186 2.169054 0.000000 4 H 2.147662 2.456527 1.094835 0.000000 5 H 2.155369 3.073360 1.096828 1.793215 0.000000 6 C 1.423100 2.169219 2.456708 3.425984 2.779086 7 H 2.156032 3.074318 2.777325 3.819777 2.651848 8 H 2.150035 2.459166 3.426957 4.291021 3.820673 9 C 2.748549 3.564213 2.508014 3.405997 2.709487 10 H 3.567016 4.497150 3.156130 4.067071 2.983264 11 C 2.505394 3.148700 3.010379 3.970018 3.396509 12 H 3.401331 4.057087 3.969589 4.985351 4.173730 13 H 2.706135 2.973301 3.394610 4.171569 4.050278 14 C 2.511683 3.156939 1.744156 2.289838 2.239706 15 H 2.711816 2.981871 2.237580 2.452775 3.057098 16 H 3.407326 4.065952 2.287528 2.543690 2.454072 6 7 8 9 10 6 C 0.000000 7 H 1.097361 0.000000 8 H 1.095068 1.792877 0.000000 9 C 2.507524 2.705119 3.407691 0.000000 10 H 3.152788 2.975064 4.063749 1.084424 0.000000 11 C 1.739649 2.237011 2.288261 1.423786 2.169457 12 H 2.281576 2.451459 2.537521 2.150816 2.458189 13 H 2.239576 3.060252 2.462432 2.156199 3.072994 14 C 3.014887 3.395206 3.977946 1.422205 2.168445 15 H 3.402444 4.052468 4.185639 2.158040 3.074607 16 H 3.973076 4.170488 4.991791 2.151244 2.459511 11 12 13 14 15 11 C 0.000000 12 H 1.094896 0.000000 13 H 1.097475 1.794686 0.000000 14 C 2.459295 3.428872 2.781923 0.000000 15 H 2.785788 3.828864 2.661612 1.097217 0.000000 16 H 3.430400 4.295318 3.826149 1.095038 1.792701 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 0.014017 1.354027 -0.234781 2 1 0 0.021051 1.928669 -1.154272 3 6 0 -1.219494 0.844359 0.256443 4 1 0 -2.131230 1.283622 -0.161231 5 1 0 -1.320138 0.743041 1.343935 6 6 0 1.237085 0.819266 0.258524 7 1 0 1.331528 0.712133 1.346552 8 1 0 2.159586 1.242536 -0.152581 9 6 0 -0.013015 -1.354276 0.233075 10 1 0 -0.015913 -1.933020 1.150147 11 6 0 1.220678 -0.841508 -0.259104 12 1 0 2.135062 -1.275765 0.158172 13 1 0 1.318645 -0.739563 -1.347434 14 6 0 -1.238544 -0.822948 -0.255223 15 1 0 -1.342861 -0.716320 -1.342252 16 1 0 -2.160092 -1.238850 0.165353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6855036 4.4829292 2.6388880 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6909524068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 0.000118 -0.000553 0.013384 Ang= 1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.897315711978E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0043 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 0.000084338 -0.000283498 -0.000391187 2 1 0.000082776 0.000096410 0.000096222 3 6 0.000393728 0.000070505 0.000522397 4 1 0.000100304 -0.000065907 -0.000286219 5 1 0.000045573 0.000137547 -0.000155427 6 6 -0.000485026 -0.000084112 -0.000419989 7 1 0.000047631 0.000162934 0.000217659 8 1 -0.000070476 -0.000105637 -0.000128731 9 6 0.000193301 -0.000086895 -0.000054573 10 1 -0.000000057 -0.000002892 0.000025873 11 6 0.000418874 0.000278466 0.000605568 12 1 -0.000220546 -0.000255477 -0.000302557 13 1 -0.000149118 0.000106557 -0.000041292 14 6 0.000079336 -0.000007716 0.000451373 15 1 -0.000255955 0.000010306 -0.000069543 16 1 -0.000264683 0.000029410 -0.000069572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605568 RMS 0.000234220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000502418 RMS 0.000174364 Search for a saddle point. Step number 26 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 18 19 20 21 22 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.15411 -0.00161 0.00414 0.00891 0.01169 Eigenvalues --- 0.01462 0.01851 0.01926 0.02396 0.03132 Eigenvalues --- 0.03382 0.03747 0.04379 0.04915 0.05699 Eigenvalues --- 0.06233 0.06745 0.07185 0.08481 0.09336 Eigenvalues --- 0.10601 0.11124 0.11429 0.12301 0.13114 Eigenvalues --- 0.20601 0.22307 0.22695 0.23689 0.26069 Eigenvalues --- 0.26356 0.26456 0.26694 0.27223 0.27356 Eigenvalues --- 0.37451 0.41510 0.52803 0.55534 0.66912 Eigenvalues --- 0.79574 0.90791 Eigenvectors required to have negative eigenvalues: R9 D26 D33 D30 D32 1 0.36796 -0.30822 0.26223 0.22272 0.21307 D37 D23 A18 R12 R10 1 -0.19804 -0.19572 -0.19488 0.16884 0.15997 RFO step: Lambda0=7.697020745D-07 Lambda=-1.62514172D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.594 Iteration 1 RMS(Cart)= 0.03857102 RMS(Int)= 0.00224664 Iteration 2 RMS(Cart)= 0.00226390 RMS(Int)= 0.00060781 Iteration 3 RMS(Cart)= 0.00000406 RMS(Int)= 0.00060780 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04905 0.00000 0.00000 0.00507 0.00546 2.05451 R2 2.68754 0.00029 0.00000 -0.00183 -0.00183 2.68572 R3 2.68927 0.00046 0.00000 -0.00513 -0.00567 2.68360 R4 5.61873 0.00008 0.00000 -0.20876 -0.20895 5.40978 R5 2.06894 0.00010 0.00000 -0.00028 -0.00028 2.06866 R6 2.07270 0.00019 0.00000 0.00275 0.00275 2.07545 R7 2.07371 0.00005 0.00000 -0.00363 -0.00374 2.06997 R8 2.06938 0.00003 0.00000 -0.00640 -0.00649 2.06289 R9 3.28746 -0.00033 0.00000 0.03732 0.03835 3.32581 R10 4.31155 0.00000 0.00000 0.10054 0.10028 4.41184 R11 4.63259 0.00013 0.00000 0.10845 0.10862 4.74121 R12 4.79522 -0.00012 0.00000 0.06616 0.06594 4.86116 R13 2.04926 -0.00002 0.00000 0.00050 0.00050 2.04976 R14 2.69057 -0.00038 0.00000 -0.00963 -0.00963 2.68093 R15 2.68758 -0.00040 0.00000 -0.00124 -0.00124 2.68634 R16 2.06905 0.00004 0.00000 0.00347 0.00377 2.07283 R17 2.07393 -0.00010 0.00000 -0.00204 -0.00232 2.07161 R18 2.07344 -0.00004 0.00000 -0.00345 -0.00345 2.06999 R19 2.06932 -0.00010 0.00000 -0.00182 -0.00182 2.06750 A1 2.08110 -0.00005 0.00000 -0.00989 -0.00950 2.07160 A2 2.08004 -0.00017 0.00000 -0.01338 -0.01507 2.06497 A3 2.08406 0.00024 0.00000 0.00846 0.00828 2.09234 A4 1.13992 0.00009 0.00000 0.07382 0.07352 1.21344 A5 2.03390 0.00041 0.00000 0.02760 0.02709 2.06099 A6 2.04334 0.00006 0.00000 0.01191 0.01138 2.05472 A7 1.91654 -0.00017 0.00000 0.00223 0.00154 1.91807 A8 2.04243 -0.00007 0.00000 0.01272 0.01338 2.05581 A9 2.03602 0.00007 0.00000 0.01538 0.01403 2.05005 A10 1.82088 0.00007 0.00000 -0.01503 -0.01489 1.80599 A11 2.30239 0.00005 0.00000 -0.03267 -0.03232 2.27007 A12 1.91501 -0.00004 0.00000 -0.00084 -0.00100 1.91401 A13 1.77484 0.00014 0.00000 0.01075 0.01009 1.78493 A14 1.83925 -0.00015 0.00000 -0.03113 -0.03028 1.80897 A15 2.07928 0.00023 0.00000 0.00016 0.00011 2.07939 A16 2.07994 0.00028 0.00000 0.00037 0.00032 2.08026 A17 2.08682 -0.00050 0.00000 0.00430 0.00424 2.09106 A18 1.82258 -0.00010 0.00000 -0.00477 -0.00392 1.81866 A19 1.77782 0.00006 0.00000 -0.04073 -0.04056 1.73726 A20 2.03650 -0.00004 0.00000 -0.01141 -0.01131 2.02518 A21 2.04160 -0.00008 0.00000 0.02421 0.02332 2.06493 A22 1.91796 0.00003 0.00000 -0.01067 -0.00991 1.90804 A23 0.73441 0.00000 0.00000 -0.01594 -0.01575 0.71866 A24 1.14767 -0.00007 0.00000 -0.02410 -0.02431 1.12336 A25 1.12385 -0.00019 0.00000 -0.03777 -0.03683 1.08702 A26 1.55077 -0.00003 0.00000 0.04146 0.03950 1.59028 A27 2.04697 -0.00033 0.00000 -0.01971 -0.02010 2.02687 A28 2.03916 -0.00030 0.00000 -0.02857 -0.02897 2.01019 A29 1.91496 0.00025 0.00000 0.01535 0.01478 1.92973 D1 -1.93628 -0.00032 0.00000 0.00069 -0.00094 -1.93722 D2 0.91118 -0.00020 0.00000 -0.05377 -0.05483 0.85635 D3 -0.28616 0.00021 0.00000 -0.08870 -0.08874 -0.37490 D4 -2.60561 -0.00007 0.00000 -0.13813 -0.13856 -2.74417 D5 -3.13294 0.00016 0.00000 -0.03040 -0.02996 3.12029 D6 0.83080 -0.00012 0.00000 -0.07982 -0.07978 0.75102 D7 2.61002 -0.00009 0.00000 0.09723 0.09689 2.70690 D8 0.29162 -0.00002 0.00000 0.06600 0.06552 0.35714 D9 -1.72869 0.00009 0.00000 0.10663 0.10576 -1.62293 D10 -1.75827 -0.00004 0.00000 0.09994 0.10027 -1.65800 D11 -0.82620 -0.00001 0.00000 0.03955 0.03925 -0.78695 D12 3.13858 0.00005 0.00000 0.00832 0.00788 -3.13672 D13 1.11827 0.00016 0.00000 0.04894 0.04813 1.16640 D14 1.08869 0.00004 0.00000 0.04226 0.04263 1.13132 D15 -0.14336 -0.00010 0.00000 0.08263 0.08362 -0.05974 D16 -0.94294 0.00019 0.00000 0.01895 0.01826 -0.92468 D17 1.18954 0.00008 0.00000 0.02613 0.02534 1.21488 D18 1.18848 0.00020 0.00000 0.03161 0.03132 1.21981 D19 -2.96221 0.00009 0.00000 0.03880 0.03840 -2.92381 D20 -3.09670 0.00015 0.00000 0.02398 0.02348 -3.07322 D21 -0.96421 0.00004 0.00000 0.03116 0.03056 -0.93365 D22 -1.73298 -0.00001 0.00000 -0.05374 -0.05370 -1.78668 D23 0.27865 0.00012 0.00000 -0.01016 -0.01027 0.26838 D24 2.60139 0.00003 0.00000 -0.01255 -0.01248 2.58891 D25 1.11697 0.00006 0.00000 -0.03518 -0.03514 1.08183 D26 3.12860 0.00019 0.00000 0.00839 0.00829 3.13689 D27 -0.83184 0.00010 0.00000 0.00600 0.00607 -0.82577 D28 -2.60260 0.00019 0.00000 0.02911 0.02893 -2.57367 D29 -0.27529 -0.00015 0.00000 -0.00304 -0.00286 -0.27815 D30 0.83075 0.00013 0.00000 0.01059 0.01040 0.84115 D31 -3.12514 -0.00021 0.00000 -0.02157 -0.02139 3.13666 D32 -1.60128 -0.00003 0.00000 -0.03205 -0.03209 -1.63338 D33 -2.41494 -0.00009 0.00000 -0.02610 -0.02642 -2.44136 D34 2.30483 0.00010 0.00000 -0.04543 -0.04504 2.25979 D35 1.49118 0.00005 0.00000 -0.03948 -0.03938 1.45180 D36 -0.48016 -0.00005 0.00000 -0.03788 -0.03919 -0.51935 D37 1.49403 -0.00017 0.00000 -0.05904 -0.06025 1.43378 D38 -2.41457 -0.00028 0.00000 -0.06299 -0.06426 -2.47883 Item Value Threshold Converged? Maximum Force 0.000502 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.166073 0.001800 NO RMS Displacement 0.038082 0.001200 NO Predicted change in Energy=-2.460912D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277181 -0.638411 0.477746 2 1 0 0.406010 -1.514916 1.107941 3 6 0 1.184211 -0.431122 -0.596589 4 1 0 2.160073 -0.924924 -0.549754 5 1 0 1.301249 0.592808 -0.976185 6 6 0 -0.989036 0.004473 0.468729 7 1 0 -1.021199 1.065422 0.198140 8 1 0 -1.652703 -0.178867 1.315839 9 6 0 -0.927319 -0.601905 -1.973338 10 1 0 -1.118014 0.169451 -2.711707 11 6 0 -1.823398 -0.751886 -0.883738 12 1 0 -2.795305 -0.254123 -0.987663 13 1 0 -1.972270 -1.754968 -0.467300 14 6 0 0.356977 -1.209054 -1.920820 15 1 0 0.381111 -2.261320 -1.617452 16 1 0 0.983890 -1.048949 -2.803056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087200 0.000000 3 C 1.421220 2.164631 0.000000 4 H 2.164054 2.484509 1.094688 0.000000 5 H 2.162991 3.096375 1.098282 1.795253 0.000000 6 C 1.420101 2.159465 2.459196 3.437728 2.771158 7 H 2.160328 3.085905 2.781199 3.826397 2.645027 8 H 2.153609 2.463036 3.430611 4.309791 3.817681 9 C 2.731294 3.479316 2.526493 3.415103 2.718120 10 H 3.573768 4.444036 3.183497 4.076463 3.007342 11 C 2.505782 3.085330 3.038265 4.001191 3.402965 12 H 3.425678 4.028594 4.002601 5.019713 4.183203 13 H 2.683252 2.862731 3.425296 4.215689 4.060412 14 C 2.466804 3.044561 1.744444 2.282917 2.242921 15 H 2.652262 2.825865 2.244272 2.467923 3.066583 16 H 3.381071 3.980826 2.300073 2.544830 2.476599 6 7 8 9 10 6 C 0.000000 7 H 1.095384 0.000000 8 H 1.091633 1.787821 0.000000 9 C 2.516982 2.739363 3.394676 0.000000 10 H 3.187322 3.046201 4.077786 1.084686 0.000000 11 C 1.759945 2.261988 2.279391 1.418690 2.165156 12 H 2.334643 2.508940 2.572416 2.140533 2.442345 13 H 2.222281 3.049909 2.401208 2.165555 3.077418 14 C 2.999057 3.400383 3.946651 1.421550 2.168266 15 H 3.370946 4.041047 4.132458 2.142966 3.058336 16 H 3.963170 4.183076 4.967289 2.130963 2.431223 11 12 13 14 15 11 C 0.000000 12 H 1.096892 0.000000 13 H 1.096247 1.789050 0.000000 14 C 2.457351 3.423384 2.799309 0.000000 15 H 2.770666 3.809868 2.667892 1.095389 0.000000 16 H 3.413634 4.267285 3.833158 1.094073 1.799679 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 -0.106215 1.330435 -0.252557 2 1 0 -0.139262 1.798036 -1.233506 3 6 0 -1.296234 0.754950 0.269497 4 1 0 -2.254393 1.096803 -0.134744 5 1 0 -1.371149 0.636059 1.358752 6 6 0 1.156429 0.933941 0.262425 7 1 0 1.264287 0.860936 1.350038 8 1 0 2.044294 1.404597 -0.164004 9 6 0 0.099937 -1.350319 0.228097 10 1 0 0.132137 -1.958166 1.125887 11 6 0 1.295168 -0.746806 -0.240811 12 1 0 2.229373 -1.137926 0.180448 13 1 0 1.416249 -0.603624 -1.320902 14 6 0 -1.157247 -0.901244 -0.260396 15 1 0 -1.244247 -0.800327 -1.347652 16 1 0 -2.028315 -1.422128 0.148157 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7041016 4.4678412 2.6459306 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7426563717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999118 0.002535 0.001923 -0.041873 Ang= 4.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.907069909844E-01 A.U. after 15 cycles NFock= 14 Conv=0.18D-08 -V/T= 1.0043 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 -0.001247769 -0.000694572 0.003168472 2 1 0.001767797 0.002049660 0.001705895 3 6 -0.003193483 -0.001305805 -0.005746442 4 1 -0.000725766 0.000187759 0.001312717 5 1 0.000533277 -0.000185650 0.001753680 6 6 -0.000478759 0.000523608 -0.001185690 7 1 0.000391844 -0.000078103 -0.000729408 8 1 -0.000049033 -0.000208998 0.001667290 9 6 -0.003222609 0.001779278 0.000274510 10 1 0.000265211 0.000477828 0.000354488 11 6 -0.001338515 -0.000301393 -0.001140943 12 1 0.001764520 0.001005437 0.002443762 13 1 0.000164557 -0.000910701 -0.001420722 14 6 0.001131091 -0.000515590 -0.003015140 15 1 0.001734192 -0.001173543 -0.000041757 16 1 0.002503446 -0.000649214 0.000599288 ------------------------------------------------------------------- Cartesian Forces: Max 0.005746442 RMS 0.001649640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005758287 RMS 0.001340828 Search for a saddle point. Step number 27 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 19 20 21 22 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.15293 0.00075 0.00431 0.00991 0.01186 Eigenvalues --- 0.01435 0.01805 0.02080 0.02389 0.03164 Eigenvalues --- 0.03412 0.03763 0.04643 0.04926 0.05776 Eigenvalues --- 0.06238 0.06760 0.07247 0.08555 0.09331 Eigenvalues --- 0.10963 0.11196 0.11473 0.12301 0.13118 Eigenvalues --- 0.20396 0.22327 0.22740 0.23711 0.26129 Eigenvalues --- 0.26387 0.26508 0.26806 0.27229 0.27356 Eigenvalues --- 0.37448 0.41589 0.52803 0.55569 0.66887 Eigenvalues --- 0.80044 0.90592 Eigenvectors required to have negative eigenvalues: R9 D26 D33 D30 D32 1 -0.37531 0.31072 -0.25632 -0.21938 -0.20411 D37 D23 A18 R12 R10 1 0.20163 0.19832 0.19356 -0.17776 -0.17259 RFO step: Lambda0=2.346990727D-05 Lambda=-1.70438792D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03040556 RMS(Int)= 0.00105860 Iteration 2 RMS(Cart)= 0.00137355 RMS(Int)= 0.00037707 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00037707 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05451 -0.00082 0.00000 -0.00541 -0.00513 2.04938 R2 2.68572 -0.00033 0.00000 0.00225 0.00225 2.68797 R3 2.68360 -0.00212 0.00000 0.00564 0.00537 2.68897 R4 5.40978 0.00050 0.00000 0.16062 0.16050 5.57027 R5 2.06866 -0.00068 0.00000 -0.00003 -0.00003 2.06863 R6 2.07545 -0.00072 0.00000 -0.00185 -0.00185 2.07360 R7 2.06997 0.00018 0.00000 0.00332 0.00327 2.07325 R8 2.06289 0.00095 0.00000 0.00657 0.00653 2.06942 R9 3.32581 0.00049 0.00000 -0.03362 -0.03306 3.29275 R10 4.41184 -0.00139 0.00000 -0.07885 -0.07900 4.33283 R11 4.74121 -0.00081 0.00000 -0.07916 -0.07906 4.66215 R12 4.86116 0.00068 0.00000 -0.04571 -0.04583 4.81533 R13 2.04976 0.00005 0.00000 -0.00051 -0.00051 2.04925 R14 2.68093 0.00292 0.00000 0.00812 0.00812 2.68906 R15 2.68634 0.00576 0.00000 0.00206 0.00206 2.68840 R16 2.07283 0.00008 0.00000 -0.00280 -0.00265 2.07018 R17 2.07161 0.00041 0.00000 0.00269 0.00252 2.07412 R18 2.06999 0.00115 0.00000 0.00362 0.00362 2.07360 R19 2.06750 0.00086 0.00000 0.00161 0.00161 2.06911 A1 2.07160 0.00085 0.00000 0.00670 0.00694 2.07854 A2 2.06497 0.00194 0.00000 0.01446 0.01346 2.07843 A3 2.09234 -0.00293 0.00000 -0.00812 -0.00816 2.08418 A4 1.21344 -0.00145 0.00000 -0.05804 -0.05818 1.15526 A5 2.06099 -0.00197 0.00000 -0.02180 -0.02219 2.03879 A6 2.05472 -0.00095 0.00000 -0.01086 -0.01125 2.04347 A7 1.91807 0.00085 0.00000 -0.00157 -0.00212 1.91596 A8 2.05581 0.00019 0.00000 -0.01185 -0.01150 2.04431 A9 2.05005 -0.00071 0.00000 -0.01371 -0.01456 2.03549 A10 1.80599 -0.00096 0.00000 0.01148 0.01161 1.81760 A11 2.27007 -0.00053 0.00000 0.02504 0.02529 2.29536 A12 1.91401 0.00037 0.00000 0.00156 0.00138 1.91539 A13 1.78493 -0.00031 0.00000 -0.00491 -0.00531 1.77962 A14 1.80897 0.00158 0.00000 0.02632 0.02683 1.83580 A15 2.07939 -0.00159 0.00000 -0.00044 -0.00048 2.07892 A16 2.08026 -0.00133 0.00000 -0.00035 -0.00039 2.07987 A17 2.09106 0.00289 0.00000 -0.00292 -0.00295 2.08811 A18 1.81866 0.00021 0.00000 0.00364 0.00416 1.82282 A19 1.73726 0.00034 0.00000 0.03124 0.03130 1.76856 A20 2.02518 0.00109 0.00000 0.00895 0.00900 2.03418 A21 2.06493 0.00012 0.00000 -0.01825 -0.01878 2.04614 A22 1.90804 -0.00076 0.00000 0.00609 0.00656 1.91461 A23 0.71866 0.00030 0.00000 0.01175 0.01183 0.73048 A24 1.12336 0.00038 0.00000 0.01737 0.01724 1.14060 A25 1.08702 0.00140 0.00000 0.02731 0.02782 1.11483 A26 1.59028 -0.00046 0.00000 -0.02831 -0.02956 1.56072 A27 2.02687 0.00194 0.00000 0.01748 0.01717 2.04404 A28 2.01019 0.00335 0.00000 0.02710 0.02678 2.03697 A29 1.92973 -0.00239 0.00000 -0.01394 -0.01437 1.91536 D1 -1.93722 0.00276 0.00000 0.00531 0.00436 -1.93286 D2 0.85635 0.00176 0.00000 0.04396 0.04339 0.89974 D3 -0.37490 -0.00070 0.00000 0.06691 0.06690 -0.30799 D4 -2.74417 0.00163 0.00000 0.11214 0.11179 -2.63237 D5 3.12029 -0.00069 0.00000 0.02299 0.02333 -3.13956 D6 0.75102 0.00164 0.00000 0.06822 0.06822 0.81924 D7 2.70690 -0.00051 0.00000 -0.07826 -0.07844 2.62847 D8 0.35714 -0.00049 0.00000 -0.04889 -0.04924 0.30790 D9 -1.62293 -0.00144 0.00000 -0.08222 -0.08272 -1.70566 D10 -1.65800 -0.00046 0.00000 -0.07714 -0.07692 -1.73492 D11 -0.78695 -0.00074 0.00000 -0.03604 -0.03617 -0.82313 D12 -3.13672 -0.00071 0.00000 -0.00667 -0.00697 3.13949 D13 1.16640 -0.00166 0.00000 -0.04000 -0.04046 1.12593 D14 1.13132 -0.00069 0.00000 -0.03492 -0.03465 1.09667 D15 -0.05974 0.00033 0.00000 -0.06677 -0.06599 -0.12572 D16 -0.92468 -0.00094 0.00000 -0.01516 -0.01558 -0.94027 D17 1.21488 -0.00059 0.00000 -0.02106 -0.02154 1.19334 D18 1.21981 -0.00125 0.00000 -0.02564 -0.02583 1.19397 D19 -2.92381 -0.00090 0.00000 -0.03154 -0.03179 -2.95560 D20 -3.07322 -0.00041 0.00000 -0.01661 -0.01691 -3.09013 D21 -0.93365 -0.00006 0.00000 -0.02251 -0.02287 -0.95652 D22 -1.78668 0.00089 0.00000 0.04445 0.04445 -1.74222 D23 0.26838 0.00007 0.00000 0.01291 0.01284 0.28122 D24 2.58891 0.00028 0.00000 0.01215 0.01222 2.60113 D25 1.08183 0.00055 0.00000 0.02916 0.02916 1.11100 D26 3.13689 -0.00027 0.00000 -0.00238 -0.00245 3.13444 D27 -0.82577 -0.00007 0.00000 -0.00314 -0.00307 -0.82884 D28 -2.57367 -0.00078 0.00000 -0.02023 -0.02036 -2.59403 D29 -0.27815 0.00119 0.00000 0.00592 0.00605 -0.27210 D30 0.84115 -0.00039 0.00000 -0.00491 -0.00505 0.83610 D31 3.13666 0.00158 0.00000 0.02123 0.02136 -3.12516 D32 -1.63338 0.00063 0.00000 0.02325 0.02319 -1.61019 D33 -2.44136 0.00061 0.00000 0.01891 0.01874 -2.42262 D34 2.25979 0.00014 0.00000 0.03510 0.03529 2.29508 D35 1.45180 0.00013 0.00000 0.03076 0.03084 1.48265 D36 -0.51935 -0.00004 0.00000 0.03179 0.03101 -0.48834 D37 1.43378 0.00048 0.00000 0.04916 0.04840 1.48219 D38 -2.47883 0.00145 0.00000 0.05064 0.04990 -2.42892 Item Value Threshold Converged? Maximum Force 0.005758 0.000450 NO RMS Force 0.001341 0.000300 NO Maximum Displacement 0.133638 0.001800 NO RMS Displacement 0.030860 0.001200 NO Predicted change in Energy=-9.447699D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.273014 -0.630150 0.488790 2 1 0 0.440714 -1.449947 1.178659 3 6 0 1.164680 -0.453540 -0.605284 4 1 0 2.133998 -0.957820 -0.538698 5 1 0 1.303215 0.569654 -0.976699 6 6 0 -1.003112 -0.001367 0.458832 7 1 0 -1.032509 1.057562 0.173413 8 1 0 -1.653530 -0.169603 1.323627 9 6 0 -0.930213 -0.592907 -1.978867 10 1 0 -1.114904 0.203327 -2.691511 11 6 0 -1.819816 -0.759363 -0.880782 12 1 0 -2.789694 -0.255539 -0.955600 13 1 0 -1.960850 -1.778546 -0.498608 14 6 0 0.350547 -1.211392 -1.946762 15 1 0 0.387695 -2.269963 -1.660196 16 1 0 1.002223 -1.038699 -2.809522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084486 0.000000 3 C 1.422412 2.167812 0.000000 4 H 2.150898 2.461447 1.094674 0.000000 5 H 2.156039 3.077056 1.097301 1.793104 0.000000 6 C 1.422941 2.168217 2.456852 3.428021 2.775961 7 H 2.156902 3.077094 2.778028 3.820424 2.648853 8 H 2.149565 2.458893 3.426897 4.293590 3.818422 9 C 2.745628 3.547384 2.508930 3.405384 2.709998 10 H 3.568657 4.486812 3.159165 4.066723 2.986984 11 C 2.504468 3.134996 3.012747 3.973545 3.395410 12 H 3.406872 4.051815 3.974795 4.990967 4.175320 13 H 2.698873 2.947662 3.396462 4.176480 4.049288 14 C 2.505148 3.135809 1.742618 2.286404 2.240697 15 H 2.705601 2.955391 2.239628 2.455413 3.060845 16 H 3.402575 4.048457 2.286366 2.538523 2.456956 6 7 8 9 10 6 C 0.000000 7 H 1.097114 0.000000 8 H 1.095088 1.792928 0.000000 9 C 2.509505 2.714189 3.407175 0.000000 10 H 3.158965 2.990702 4.068234 1.084417 0.000000 11 C 1.742449 2.243300 2.287987 1.422988 2.168505 12 H 2.292836 2.467104 2.548162 2.149084 2.455375 13 H 2.234350 3.058911 2.450242 2.158499 3.074454 14 C 3.013874 3.399433 3.974556 1.422638 2.168785 15 H 3.401639 4.056048 4.181066 2.156607 3.072227 16 H 3.972350 4.175207 4.989116 2.150123 2.457394 11 12 13 14 15 11 C 0.000000 12 H 1.095490 0.000000 13 H 1.097579 1.793146 0.000000 14 C 2.459902 3.428873 2.785923 0.000000 15 H 2.786127 3.827553 2.665791 1.097302 0.000000 16 H 3.429573 4.292902 3.829817 1.094924 1.792932 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 0.003442 1.350997 -0.238129 2 1 0 0.005044 1.904069 -1.170985 3 6 0 -1.226100 0.836710 0.258854 4 1 0 -2.144163 1.266048 -0.154836 5 1 0 -1.321488 0.734833 1.347243 6 6 0 1.230745 0.830697 0.259643 7 1 0 1.327362 0.731571 1.347990 8 1 0 2.149419 1.257983 -0.155907 9 6 0 -0.003610 -1.354073 0.232003 10 1 0 -0.004491 -1.938530 1.145441 11 6 0 1.227730 -0.833761 -0.255820 12 1 0 2.142618 -1.270612 0.159198 13 1 0 1.330742 -0.723034 -1.342930 14 6 0 -1.232166 -0.828160 -0.255816 15 1 0 -1.335048 -0.724387 -1.343345 16 1 0 -2.150242 -1.252399 0.163727 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6894598 4.4800482 2.6404974 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6976193163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999263 -0.002064 -0.001797 0.038293 Ang= -4.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.897564920592E-01 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 1.0043 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 -0.000306394 -0.000452102 -0.000389442 2 1 0.000363397 0.000491803 0.000559973 3 6 -0.000072470 -0.000002178 -0.000300259 4 1 0.000047460 -0.000076627 0.000081949 5 1 0.000116084 0.000015484 0.000097045 6 6 -0.000209788 -0.000105509 -0.000068856 7 1 -0.000016047 -0.000054242 -0.000057918 8 1 -0.000113738 0.000002907 -0.000146697 9 6 -0.000178160 0.000039501 -0.000048155 10 1 0.000071549 0.000084065 0.000060532 11 6 0.000026423 -0.000031388 0.000289996 12 1 0.000371274 0.000076431 0.000323123 13 1 -0.000090745 -0.000046638 -0.000470374 14 6 0.000125538 0.000039166 0.000180006 15 1 -0.000026300 0.000054698 0.000035767 16 1 -0.000108083 -0.000035373 -0.000146688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559973 RMS 0.000208059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236517 RMS 0.000095965 Search for a saddle point. Step number 28 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 18 19 20 21 22 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15012 0.00218 0.00581 0.00934 0.01151 Eigenvalues --- 0.01421 0.01896 0.02056 0.02410 0.03158 Eigenvalues --- 0.03381 0.03754 0.04701 0.04889 0.05736 Eigenvalues --- 0.06210 0.06768 0.07232 0.08520 0.09521 Eigenvalues --- 0.11080 0.11184 0.11446 0.12246 0.13127 Eigenvalues --- 0.20560 0.22312 0.22707 0.23693 0.26087 Eigenvalues --- 0.26368 0.26470 0.26719 0.27230 0.27358 Eigenvalues --- 0.37428 0.41640 0.52823 0.55632 0.66872 Eigenvalues --- 0.80223 0.90729 Eigenvectors required to have negative eigenvalues: R9 D26 D33 D30 D32 1 0.38411 -0.30583 0.25831 0.21605 0.20700 D37 A18 D23 R10 R12 1 -0.19817 -0.19166 -0.19018 0.17927 0.16963 RFO step: Lambda0=2.608508354D-08 Lambda=-1.19671050D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01420463 RMS(Int)= 0.00028118 Iteration 2 RMS(Cart)= 0.00026143 RMS(Int)= 0.00011504 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04938 -0.00007 0.00000 0.00004 0.00016 2.04954 R2 2.68797 0.00014 0.00000 -0.00108 -0.00108 2.68689 R3 2.68897 0.00002 0.00000 0.00241 0.00234 2.69131 R4 5.57027 0.00021 0.00000 0.11503 0.11487 5.68515 R5 2.06863 0.00008 0.00000 0.00122 0.00122 2.06985 R6 2.07360 0.00000 0.00000 -0.00054 -0.00054 2.07305 R7 2.07325 -0.00001 0.00000 0.00073 0.00072 2.07397 R8 2.06942 0.00002 0.00000 -0.00006 -0.00007 2.06934 R9 3.29275 -0.00013 0.00000 -0.01038 -0.01012 3.28263 R10 4.33283 -0.00016 0.00000 -0.02322 -0.02321 4.30962 R11 4.66215 -0.00015 0.00000 -0.04095 -0.04097 4.62118 R12 4.81533 -0.00013 0.00000 -0.02201 -0.02200 4.79333 R13 2.04925 0.00001 0.00000 0.00005 0.00005 2.04930 R14 2.68906 -0.00011 0.00000 0.00192 0.00192 2.69098 R15 2.68840 -0.00003 0.00000 -0.00174 -0.00174 2.68666 R16 2.07018 -0.00009 0.00000 -0.00093 -0.00089 2.06928 R17 2.07412 -0.00010 0.00000 -0.00082 -0.00083 2.07330 R18 2.07360 -0.00004 0.00000 -0.00132 -0.00132 2.07229 R19 2.06911 0.00005 0.00000 0.00011 0.00011 2.06922 A1 2.07854 -0.00013 0.00000 0.00411 0.00394 2.08248 A2 2.07843 -0.00004 0.00000 0.00080 0.00063 2.07906 A3 2.08418 0.00021 0.00000 0.00527 0.00497 2.08916 A4 1.15526 -0.00012 0.00000 -0.03359 -0.03361 1.12164 A5 2.03879 -0.00017 0.00000 -0.00362 -0.00362 2.03518 A6 2.04347 0.00002 0.00000 0.00285 0.00286 2.04633 A7 1.91596 0.00002 0.00000 0.00013 0.00013 1.91609 A8 2.04431 0.00002 0.00000 -0.00286 -0.00276 2.04155 A9 2.03549 -0.00005 0.00000 0.00024 0.00011 2.03560 A10 1.81760 0.00004 0.00000 0.00949 0.00950 1.82710 A11 2.29536 0.00004 0.00000 0.01294 0.01294 2.30830 A12 1.91539 0.00001 0.00000 -0.00034 -0.00033 1.91505 A13 1.77962 -0.00005 0.00000 -0.00446 -0.00453 1.77509 A14 1.83580 0.00005 0.00000 -0.00187 -0.00181 1.83399 A15 2.07892 0.00001 0.00000 0.00111 0.00110 2.08002 A16 2.07987 -0.00005 0.00000 0.00037 0.00036 2.08024 A17 2.08811 0.00004 0.00000 -0.00238 -0.00238 2.08573 A18 1.82282 -0.00004 0.00000 -0.00310 -0.00302 1.81980 A19 1.76856 0.00006 0.00000 0.01318 0.01327 1.78182 A20 2.03418 0.00002 0.00000 0.00170 0.00182 2.03600 A21 2.04614 0.00002 0.00000 -0.00683 -0.00693 2.03921 A22 1.91461 -0.00007 0.00000 0.00448 0.00444 1.91905 A23 0.73048 0.00003 0.00000 0.00495 0.00497 0.73545 A24 1.14060 -0.00003 0.00000 0.01018 0.01023 1.15083 A25 1.11483 0.00004 0.00000 0.00375 0.00390 1.11873 A26 1.56072 -0.00004 0.00000 -0.02209 -0.02234 1.53838 A27 2.04404 -0.00001 0.00000 -0.00220 -0.00221 2.04182 A28 2.03697 -0.00019 0.00000 -0.00663 -0.00664 2.03033 A29 1.91536 0.00007 0.00000 0.00311 0.00310 1.91845 D1 -1.93286 -0.00007 0.00000 -0.01833 -0.01877 -1.95163 D2 0.89974 0.00010 0.00000 0.01899 0.01847 0.91821 D3 -0.30799 0.00006 0.00000 0.04694 0.04695 -0.26104 D4 -2.63237 0.00021 0.00000 0.04764 0.04765 -2.58472 D5 -3.13956 -0.00006 0.00000 0.01029 0.01028 -3.12929 D6 0.81924 0.00009 0.00000 0.01099 0.01098 0.83022 D7 2.62847 -0.00017 0.00000 -0.05266 -0.05272 2.57575 D8 0.30790 -0.00015 0.00000 -0.04907 -0.04912 0.25879 D9 -1.70566 -0.00020 0.00000 -0.05328 -0.05338 -1.75903 D10 -1.73492 -0.00013 0.00000 -0.06159 -0.06165 -1.79657 D11 -0.82313 -0.00007 0.00000 -0.01543 -0.01552 -0.83865 D12 3.13949 -0.00004 0.00000 -0.01184 -0.01192 3.12757 D13 1.12593 -0.00010 0.00000 -0.01605 -0.01618 1.10975 D14 1.09667 -0.00002 0.00000 -0.02435 -0.02445 1.07222 D15 -0.12572 -0.00024 0.00000 -0.03014 -0.03013 -0.15586 D16 -0.94027 -0.00012 0.00000 0.00868 0.00855 -0.93172 D17 1.19334 -0.00008 0.00000 0.00556 0.00538 1.19872 D18 1.19397 -0.00011 0.00000 0.00746 0.00740 1.20137 D19 -2.95560 -0.00007 0.00000 0.00434 0.00423 -2.95137 D20 -3.09013 -0.00010 0.00000 0.00466 0.00462 -3.08551 D21 -0.95652 -0.00007 0.00000 0.00154 0.00145 -0.95507 D22 -1.74222 0.00003 0.00000 0.00636 0.00641 -1.73582 D23 0.28122 0.00003 0.00000 -0.00577 -0.00577 0.27545 D24 2.60113 -0.00003 0.00000 -0.00447 -0.00451 2.59661 D25 1.11100 0.00001 0.00000 0.00289 0.00294 1.11393 D26 3.13444 0.00001 0.00000 -0.00924 -0.00924 3.12520 D27 -0.82884 -0.00005 0.00000 -0.00794 -0.00799 -0.83683 D28 -2.59403 -0.00003 0.00000 -0.01493 -0.01493 -2.60896 D29 -0.27210 -0.00015 0.00000 -0.02021 -0.02021 -0.29230 D30 0.83610 -0.00001 0.00000 -0.01158 -0.01158 0.82451 D31 -3.12516 -0.00014 0.00000 -0.01686 -0.01686 3.14117 D32 -1.61019 0.00009 0.00000 0.00788 0.00784 -1.60235 D33 -2.42262 0.00006 0.00000 0.00538 0.00538 -2.41724 D34 2.29508 0.00011 0.00000 0.01162 0.01166 2.30674 D35 1.48265 0.00008 0.00000 0.00913 0.00920 1.49185 D36 -0.48834 0.00011 0.00000 0.01219 0.01198 -0.47636 D37 1.48219 0.00011 0.00000 0.01396 0.01380 1.49599 D38 -2.42892 0.00009 0.00000 0.01440 0.01426 -2.41466 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.063710 0.001800 NO RMS Displacement 0.014243 0.001200 NO Predicted change in Energy=-6.240282D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.276309 -0.628068 0.486884 2 1 0 0.466082 -1.416233 1.207352 3 6 0 1.166730 -0.456771 -0.608305 4 1 0 2.135617 -0.962569 -0.536558 5 1 0 1.307532 0.563399 -0.986282 6 6 0 -1.007274 -0.011844 0.455753 7 1 0 -1.043736 1.048456 0.174795 8 1 0 -1.657381 -0.187955 1.319164 9 6 0 -0.928483 -0.587623 -1.978742 10 1 0 -1.105493 0.216552 -2.684420 11 6 0 -1.822364 -0.759568 -0.883664 12 1 0 -2.786746 -0.245318 -0.951336 13 1 0 -1.969182 -1.784324 -0.520296 14 6 0 0.348385 -1.211922 -1.944960 15 1 0 0.377967 -2.268988 -1.654646 16 1 0 0.993493 -1.045516 -2.813946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084570 0.000000 3 C 1.421841 2.169813 0.000000 4 H 2.148570 2.456498 1.095318 0.000000 5 H 2.157135 3.072297 1.097013 1.793476 0.000000 6 C 1.424180 2.169790 2.460991 3.430208 2.787238 7 H 2.156536 3.069269 2.786595 3.828646 2.666803 8 H 2.150708 2.455659 3.429724 4.293084 3.830185 9 C 2.744535 3.575276 2.507018 3.407226 2.703625 10 H 3.560889 4.503524 3.150654 4.063058 2.970971 11 C 2.510004 3.168681 3.016984 3.978355 3.399561 12 H 3.405478 4.075766 3.973960 4.991608 4.173530 13 H 2.719112 3.008450 3.406477 4.186278 4.057807 14 C 2.501989 3.161118 1.739709 2.289098 2.234008 15 H 2.699834 2.987639 2.236315 2.458899 3.055031 16 H 3.403541 4.072644 2.289428 2.549082 2.455113 6 7 8 9 10 6 C 0.000000 7 H 1.097498 0.000000 8 H 1.095049 1.793001 0.000000 9 C 2.502897 2.706983 3.401060 0.000000 10 H 3.150000 2.978421 4.061637 1.084441 0.000000 11 C 1.737095 2.235072 2.281756 1.424003 2.170124 12 H 2.280555 2.445426 2.536519 2.150785 2.458357 13 H 2.240452 3.060105 2.455449 2.154579 3.071302 14 C 3.006896 3.397156 3.965616 1.421719 2.168203 15 H 3.386352 4.046421 4.161356 2.153796 3.072295 16 H 3.970199 4.179424 4.984490 2.145047 2.452618 11 12 13 14 15 11 C 0.000000 12 H 1.095018 0.000000 13 H 1.097141 1.795201 0.000000 14 C 2.458277 3.427924 2.780005 0.000000 15 H 2.777448 3.821688 2.651557 1.096606 0.000000 16 H 3.425902 4.289504 3.818914 1.094984 1.794361 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 -0.028082 1.352552 -0.231338 2 1 0 -0.038360 1.949692 -1.136661 3 6 0 -1.247294 0.808486 0.257690 4 1 0 -2.171534 1.223339 -0.158722 5 1 0 -1.347133 0.696506 1.344396 6 6 0 1.213328 0.850957 0.254040 7 1 0 1.319089 0.752090 1.341947 8 1 0 2.120919 1.296523 -0.166534 9 6 0 0.024831 -1.351673 0.234322 10 1 0 0.032777 -1.927602 1.153156 11 6 0 1.246963 -0.809344 -0.255635 12 1 0 2.170405 -1.217283 0.168517 13 1 0 1.345249 -0.713640 -1.344165 14 6 0 -1.210941 -0.851981 -0.260106 15 1 0 -1.306091 -0.747411 -1.347561 16 1 0 -2.118145 -1.306197 0.151792 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6965427 4.4812708 2.6401489 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7177298663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.000853 0.000413 -0.010658 Ang= -1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.897551719904E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 1.0043 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 0.000000424 0.000666184 0.001585827 2 1 -0.000231329 -0.000340502 -0.000559317 3 6 -0.000017623 0.000060370 -0.000109560 4 1 -0.000097125 0.000053055 -0.000148405 5 1 0.000107805 0.000248379 0.000163216 6 6 -0.000360286 -0.000383953 -0.000620369 7 1 0.000083487 0.000071608 0.000080925 8 1 0.000211149 0.000100064 0.000307861 9 6 -0.000893109 0.000498624 -0.000184777 10 1 -0.000088317 -0.000068562 0.000018681 11 6 0.000917382 0.000621293 0.000489637 12 1 -0.000259245 -0.000357543 -0.000286036 13 1 -0.000188177 0.000020353 0.000274786 14 6 -0.000045529 -0.000556821 -0.001145718 15 1 0.000241339 -0.000512894 -0.000109391 16 1 0.000619156 -0.000119656 0.000242639 ------------------------------------------------------------------- Cartesian Forces: Max 0.001585827 RMS 0.000451494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001230147 RMS 0.000380758 Search for a saddle point. Step number 29 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 18 19 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12257 0.00151 0.00390 0.00821 0.00994 Eigenvalues --- 0.01456 0.01852 0.02212 0.02395 0.03108 Eigenvalues --- 0.03430 0.03724 0.04790 0.04883 0.05752 Eigenvalues --- 0.06177 0.06600 0.07249 0.08565 0.09486 Eigenvalues --- 0.11293 0.11405 0.11548 0.12217 0.13485 Eigenvalues --- 0.20630 0.22316 0.22693 0.23703 0.26031 Eigenvalues --- 0.26347 0.26456 0.26691 0.27235 0.27357 Eigenvalues --- 0.37400 0.41700 0.52856 0.56102 0.66946 Eigenvalues --- 0.80711 0.91872 Eigenvectors required to have negative eigenvalues: R9 D26 D33 D30 D24 1 0.39131 -0.28281 0.23425 0.20910 0.20473 R12 D37 D32 R10 A18 1 0.20435 -0.19227 0.17947 0.17647 -0.16868 RFO step: Lambda0=1.021359689D-05 Lambda=-7.68806968D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00697718 RMS(Int)= 0.00005087 Iteration 2 RMS(Cart)= 0.00004930 RMS(Int)= 0.00002266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04954 -0.00022 0.00000 -0.00061 -0.00060 2.04894 R2 2.68689 0.00011 0.00000 0.00293 0.00293 2.68982 R3 2.69131 -0.00046 0.00000 -0.00172 -0.00173 2.68958 R4 5.68515 0.00015 0.00000 -0.04322 -0.04325 5.64190 R5 2.06985 -0.00012 0.00000 -0.00034 -0.00034 2.06951 R6 2.07305 0.00019 0.00000 0.00110 0.00110 2.07416 R7 2.07397 0.00014 0.00000 0.00012 0.00011 2.07408 R8 2.06934 -0.00007 0.00000 0.00015 0.00015 2.06949 R9 3.28263 0.00039 0.00000 0.00403 0.00407 3.28670 R10 4.30962 -0.00008 0.00000 0.01072 0.01072 4.32034 R11 4.62118 0.00003 0.00000 0.01988 0.01988 4.64106 R12 4.79333 0.00003 0.00000 0.01279 0.01280 4.80612 R13 2.04930 -0.00005 0.00000 -0.00035 -0.00035 2.04895 R14 2.69098 0.00071 0.00000 -0.00128 -0.00128 2.68970 R15 2.68666 0.00123 0.00000 0.00331 0.00331 2.68997 R16 2.06928 0.00015 0.00000 0.00084 0.00084 2.07013 R17 2.07330 0.00005 0.00000 0.00024 0.00024 2.07354 R18 2.07229 0.00047 0.00000 0.00190 0.00190 2.07419 R19 2.06922 0.00015 0.00000 0.00046 0.00046 2.06968 A1 2.08248 0.00037 0.00000 -0.00240 -0.00245 2.08004 A2 2.07906 0.00022 0.00000 0.00204 0.00200 2.08106 A3 2.08916 -0.00063 0.00000 -0.00426 -0.00434 2.08482 A4 1.12164 0.00018 0.00000 0.01269 0.01268 1.13433 A5 2.03518 0.00024 0.00000 0.00006 0.00004 2.03522 A6 2.04633 -0.00029 0.00000 -0.00470 -0.00471 2.04161 A7 1.91609 -0.00004 0.00000 -0.00225 -0.00227 1.91382 A8 2.04155 -0.00027 0.00000 -0.00019 -0.00018 2.04138 A9 2.03560 -0.00008 0.00000 -0.00065 -0.00066 2.03494 A10 1.82710 0.00021 0.00000 -0.00322 -0.00322 1.82388 A11 2.30830 0.00030 0.00000 -0.00468 -0.00470 2.30360 A12 1.91505 0.00006 0.00000 -0.00022 -0.00023 1.91483 A13 1.77509 0.00016 0.00000 0.00189 0.00188 1.77697 A14 1.83399 0.00000 0.00000 0.00303 0.00304 1.83703 A15 2.08002 -0.00048 0.00000 -0.00006 -0.00006 2.07996 A16 2.08024 -0.00010 0.00000 -0.00018 -0.00018 2.08005 A17 2.08573 0.00069 0.00000 0.00093 0.00093 2.08665 A18 1.81980 0.00096 0.00000 0.00249 0.00250 1.82231 A19 1.78182 -0.00011 0.00000 -0.00460 -0.00459 1.77724 A20 2.03600 -0.00049 0.00000 -0.00204 -0.00202 2.03398 A21 2.03921 -0.00021 0.00000 0.00276 0.00274 2.04196 A22 1.91905 0.00027 0.00000 -0.00254 -0.00255 1.91650 A23 0.73545 0.00002 0.00000 -0.00261 -0.00261 0.73285 A24 1.15083 0.00032 0.00000 -0.00543 -0.00542 1.14541 A25 1.11873 0.00013 0.00000 -0.00157 -0.00155 1.11718 A26 1.53838 -0.00007 0.00000 0.00862 0.00858 1.54696 A27 2.04182 0.00015 0.00000 0.00007 0.00007 2.04189 A28 2.03033 0.00089 0.00000 0.00489 0.00489 2.03523 A29 1.91845 -0.00052 0.00000 -0.00476 -0.00476 1.91369 D1 -1.95163 0.00000 0.00000 0.01249 0.01242 -1.93921 D2 0.91821 -0.00027 0.00000 -0.00707 -0.00718 0.91103 D3 -0.26104 0.00000 0.00000 -0.02143 -0.02141 -0.28245 D4 -2.58472 0.00012 0.00000 -0.01235 -0.01234 -2.59706 D5 -3.12929 0.00013 0.00000 -0.00275 -0.00276 -3.13205 D6 0.83022 0.00026 0.00000 0.00633 0.00631 0.83652 D7 2.57575 0.00020 0.00000 0.02201 0.02201 2.59776 D8 0.25879 0.00052 0.00000 0.02334 0.02334 0.28213 D9 -1.75903 0.00041 0.00000 0.02213 0.02212 -1.73691 D10 -1.79657 0.00019 0.00000 0.02627 0.02627 -1.77030 D11 -0.83865 0.00009 0.00000 0.00268 0.00266 -0.83599 D12 3.12757 0.00041 0.00000 0.00401 0.00399 3.13156 D13 1.10975 0.00030 0.00000 0.00280 0.00277 1.11252 D14 1.07222 0.00008 0.00000 0.00694 0.00692 1.07913 D15 -0.15586 0.00053 0.00000 0.01294 0.01292 -0.14293 D16 -0.93172 0.00007 0.00000 -0.00522 -0.00523 -0.93695 D17 1.19872 0.00019 0.00000 -0.00313 -0.00315 1.19556 D18 1.20137 -0.00007 0.00000 -0.00592 -0.00593 1.19545 D19 -2.95137 0.00005 0.00000 -0.00383 -0.00385 -2.95522 D20 -3.08551 0.00006 0.00000 -0.00437 -0.00437 -3.08988 D21 -0.95507 0.00017 0.00000 -0.00228 -0.00229 -0.95736 D22 -1.73582 0.00033 0.00000 -0.00525 -0.00524 -1.74106 D23 0.27545 0.00031 0.00000 0.00070 0.00070 0.27615 D24 2.59661 -0.00006 0.00000 -0.00257 -0.00259 2.59403 D25 1.11393 0.00076 0.00000 -0.00264 -0.00263 1.11131 D26 3.12520 0.00073 0.00000 0.00332 0.00332 3.12852 D27 -0.83683 0.00036 0.00000 0.00004 0.00003 -0.83679 D28 -2.60896 0.00022 0.00000 0.01570 0.01570 -2.59326 D29 -0.29230 0.00057 0.00000 0.01377 0.01377 -0.27853 D30 0.82451 -0.00014 0.00000 0.01306 0.01306 0.83757 D31 3.14117 0.00021 0.00000 0.01113 0.01113 -3.13088 D32 -1.60235 -0.00080 0.00000 -0.00378 -0.00378 -1.60612 D33 -2.41724 -0.00073 0.00000 -0.00242 -0.00242 -2.41966 D34 2.30674 -0.00028 0.00000 -0.00307 -0.00306 2.30368 D35 1.49185 -0.00020 0.00000 -0.00172 -0.00171 1.49014 D36 -0.47636 -0.00007 0.00000 -0.00451 -0.00454 -0.48089 D37 1.49599 0.00093 0.00000 -0.00322 -0.00324 1.49276 D38 -2.41466 0.00026 0.00000 -0.00627 -0.00629 -2.42095 Item Value Threshold Converged? Maximum Force 0.001230 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.023650 0.001800 NO RMS Displacement 0.006978 0.001200 NO Predicted change in Energy=-3.360807D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.274459 -0.628067 0.490238 2 1 0 0.456625 -1.428748 1.198288 3 6 0 1.163313 -0.457669 -0.608376 4 1 0 2.132154 -0.963429 -0.538497 5 1 0 1.306895 0.565589 -0.978571 6 6 0 -1.005703 -0.006942 0.457509 7 1 0 -1.037588 1.052653 0.173124 8 1 0 -1.655332 -0.176909 1.322609 9 6 0 -0.930377 -0.590171 -1.979120 10 1 0 -1.112958 0.208413 -2.689428 11 6 0 -1.820883 -0.759739 -0.881805 12 1 0 -2.788183 -0.250556 -0.953253 13 1 0 -1.965466 -1.782324 -0.511111 14 6 0 0.350447 -1.210400 -1.946321 15 1 0 0.383540 -2.270420 -1.663446 16 1 0 1.000514 -1.039573 -2.811047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084255 0.000000 3 C 1.423394 2.169432 0.000000 4 H 2.149836 2.457711 1.095139 0.000000 5 H 2.155954 3.072304 1.097596 1.792377 0.000000 6 C 1.423264 2.169951 2.458433 3.428271 2.781766 7 H 2.155655 3.072618 2.781327 3.823383 2.657109 8 H 2.149529 2.458234 3.428161 4.292712 3.823809 9 C 2.747871 3.566918 2.506000 3.404968 2.709661 10 H 3.568599 4.500913 3.155289 4.065768 2.985011 11 C 2.508046 3.156168 3.011882 3.973141 3.398360 12 H 3.406752 4.067683 3.971921 4.988981 4.175691 13 H 2.711508 2.985562 3.399034 4.178735 4.054572 14 C 2.506334 3.153968 1.737082 2.284172 2.237291 15 H 2.710642 2.983835 2.237697 2.455888 3.060161 16 H 3.405140 4.064731 2.284049 2.539861 2.455277 6 7 8 9 10 6 C 0.000000 7 H 1.097558 0.000000 8 H 1.095128 1.792971 0.000000 9 C 2.506590 2.709708 3.405549 0.000000 10 H 3.156120 2.985401 4.066827 1.084255 0.000000 11 C 1.739248 2.238569 2.286163 1.423325 2.169326 12 H 2.286227 2.455944 2.543291 2.149229 2.455877 13 H 2.238604 3.060429 2.456841 2.155850 3.071623 14 C 3.010955 3.397072 3.972047 1.423471 2.169514 15 H 3.398790 4.054060 4.178075 2.156215 3.071931 16 H 3.971736 4.175709 4.988469 2.149977 2.457442 11 12 13 14 15 11 C 0.000000 12 H 1.095465 0.000000 13 H 1.097268 1.794064 0.000000 14 C 2.459870 3.429065 2.783950 0.000000 15 H 2.784349 3.826755 2.661568 1.097614 0.000000 16 H 3.429367 4.292804 3.826019 1.095226 1.792381 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 -0.002778 1.354297 -0.233479 2 1 0 -0.004688 1.934520 -1.149420 3 6 0 -1.230849 0.827512 0.256816 4 1 0 -2.149062 1.255985 -0.158665 5 1 0 -1.330117 0.726670 1.345252 6 6 0 1.227578 0.833050 0.256628 7 1 0 1.326987 0.732272 1.345019 8 1 0 2.143640 1.265472 -0.159482 9 6 0 0.002681 -1.353739 0.232683 10 1 0 0.003599 -1.936449 1.147044 11 6 0 1.231802 -0.828721 -0.256677 12 1 0 2.148604 -1.257335 0.162618 13 1 0 1.332294 -0.727799 -1.344663 14 6 0 -1.228066 -0.831989 -0.256508 15 1 0 -1.329271 -0.732043 -1.344867 16 1 0 -2.144196 -1.263750 0.160396 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6917508 4.4816762 2.6392182 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6975687845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000221 -0.000350 0.008450 Ang= 0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.897232885853E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 1.0042 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 -0.000391224 -0.000138699 -0.000118574 2 1 -0.000050446 0.000027949 0.000000215 3 6 0.000158059 0.000089893 -0.000201721 4 1 0.000058647 -0.000033949 0.000057510 5 1 -0.000007394 0.000002352 -0.000020551 6 6 0.000221019 0.000074000 0.000217387 7 1 -0.000102391 -0.000063730 -0.000055188 8 1 -0.000049946 -0.000013440 -0.000029607 9 6 -0.000216148 0.000054274 0.000075422 10 1 0.000064823 0.000081253 0.000059000 11 6 0.000235078 0.000129782 -0.000318524 12 1 0.000082272 -0.000167280 0.000094376 13 1 -0.000036202 0.000028153 0.000140309 14 6 0.000085342 -0.000123465 0.000109905 15 1 0.000001511 0.000045965 0.000063075 16 1 -0.000053002 0.000006943 -0.000073031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391224 RMS 0.000125173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264854 RMS 0.000067369 Search for a saddle point. Step number 30 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 18 19 20 21 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11792 -0.00043 0.00393 0.00920 0.00950 Eigenvalues --- 0.01568 0.01829 0.02164 0.02424 0.03116 Eigenvalues --- 0.03440 0.03735 0.04825 0.04891 0.05768 Eigenvalues --- 0.06216 0.06453 0.07284 0.08589 0.09544 Eigenvalues --- 0.11403 0.11447 0.11673 0.12180 0.13563 Eigenvalues --- 0.20599 0.22314 0.22704 0.23704 0.26048 Eigenvalues --- 0.26358 0.26466 0.26706 0.27238 0.27353 Eigenvalues --- 0.37351 0.41829 0.52856 0.56229 0.66966 Eigenvalues --- 0.80730 0.92754 Eigenvectors required to have negative eigenvalues: R9 D26 D33 D30 D24 1 0.38928 -0.28522 0.23633 0.21549 0.20681 D37 D32 R12 D38 A20 1 -0.18775 0.18165 0.18126 0.17527 0.17467 RFO step: Lambda0=1.411855903D-07 Lambda=-4.27080075D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.835 Iteration 1 RMS(Cart)= 0.05285522 RMS(Int)= 0.00468147 Iteration 2 RMS(Cart)= 0.00516354 RMS(Int)= 0.00128458 Iteration 3 RMS(Cart)= 0.00003113 RMS(Int)= 0.00128422 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00128422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04894 0.00003 0.00000 0.00392 0.00310 2.05205 R2 2.68982 0.00026 0.00000 -0.04374 -0.04374 2.64609 R3 2.68958 -0.00011 0.00000 0.02726 0.02773 2.71731 R4 5.64190 -0.00013 0.00000 -0.19189 -0.19133 5.45057 R5 2.06951 0.00007 0.00000 -0.00996 -0.00996 2.05955 R6 2.07416 0.00001 0.00000 -0.01147 -0.01147 2.06268 R7 2.07408 -0.00003 0.00000 -0.00403 -0.00328 2.07081 R8 2.06949 0.00002 0.00000 0.00806 0.00838 2.07787 R9 3.28670 -0.00003 0.00000 -0.02728 -0.02974 3.25696 R10 4.32034 -0.00002 0.00000 -0.04567 -0.04543 4.27492 R11 4.64106 -0.00004 0.00000 0.09056 0.09061 4.73167 R12 4.80612 -0.00003 0.00000 -0.08580 -0.08536 4.72076 R13 2.04895 0.00001 0.00000 0.00193 0.00193 2.05088 R14 2.68970 -0.00025 0.00000 0.02261 0.02261 2.71231 R15 2.68997 0.00006 0.00000 -0.03990 -0.03990 2.65007 R16 2.07013 -0.00011 0.00000 -0.00461 -0.00505 2.06508 R17 2.07354 0.00002 0.00000 0.00752 0.00785 2.08139 R18 2.07419 -0.00003 0.00000 -0.01196 -0.01196 2.06223 R19 2.06968 0.00003 0.00000 -0.01239 -0.01239 2.05729 A1 2.08004 -0.00006 0.00000 0.02812 0.02745 2.10748 A2 2.08106 -0.00005 0.00000 -0.01701 -0.01624 2.06481 A3 2.08482 0.00012 0.00000 -0.00526 -0.00568 2.07914 A4 1.13433 0.00000 0.00000 0.00602 0.00310 1.13743 A5 2.03522 -0.00008 0.00000 0.03238 0.03018 2.06540 A6 2.04161 0.00004 0.00000 0.03790 0.03571 2.07732 A7 1.91382 0.00002 0.00000 0.01711 0.01432 1.92814 A8 2.04138 0.00005 0.00000 -0.01434 -0.01576 2.02561 A9 2.03494 0.00004 0.00000 -0.02845 -0.02724 2.00770 A10 1.82388 -0.00005 0.00000 0.00714 0.00659 1.83047 A11 2.30360 -0.00008 0.00000 0.01613 0.01279 2.31639 A12 1.91483 -0.00002 0.00000 0.00302 0.00238 1.91720 A13 1.77697 -0.00006 0.00000 0.04462 0.04506 1.82203 A14 1.83703 0.00002 0.00000 0.00196 0.00113 1.83816 A15 2.07996 0.00009 0.00000 -0.00720 -0.00812 2.07184 A16 2.08005 0.00004 0.00000 0.00554 0.00446 2.08452 A17 2.08665 -0.00014 0.00000 -0.01848 -0.01945 2.06721 A18 1.82231 -0.00009 0.00000 -0.02940 -0.03119 1.79112 A19 1.77724 0.00000 0.00000 -0.03243 -0.03351 1.74373 A20 2.03398 0.00010 0.00000 0.03886 0.03774 2.07172 A21 2.04196 0.00006 0.00000 -0.03094 -0.03249 2.00947 A22 1.91650 -0.00014 0.00000 0.04886 0.04908 1.96558 A23 0.73285 0.00000 0.00000 0.00288 0.00195 0.73480 A24 1.14541 -0.00005 0.00000 -0.01792 -0.01914 1.12627 A25 1.11718 0.00002 0.00000 0.02979 0.02807 1.14525 A26 1.54696 -0.00003 0.00000 0.08776 0.08666 1.63362 A27 2.04189 0.00003 0.00000 0.03357 0.03118 2.07307 A28 2.03523 -0.00011 0.00000 0.03539 0.03300 2.06823 A29 1.91369 0.00005 0.00000 0.02298 0.01997 1.93366 D1 -1.93921 -0.00003 0.00000 0.00375 0.00448 -1.93472 D2 0.91103 0.00005 0.00000 0.02515 0.02547 0.93650 D3 -0.28245 0.00000 0.00000 0.08833 0.08906 -0.19338 D4 -2.59706 0.00002 0.00000 -0.02002 -0.02079 -2.61785 D5 -3.13205 -0.00005 0.00000 0.06885 0.06963 -3.06242 D6 0.83652 -0.00004 0.00000 -0.03950 -0.04023 0.79629 D7 2.59776 0.00001 0.00000 -0.04627 -0.04464 2.55312 D8 0.28213 -0.00007 0.00000 -0.00180 -0.00147 0.28066 D9 -1.73691 -0.00007 0.00000 0.00593 0.00696 -1.72995 D10 -1.77030 -0.00001 0.00000 0.06174 0.06287 -1.70743 D11 -0.83599 0.00006 0.00000 -0.01919 -0.01836 -0.85435 D12 3.13156 -0.00002 0.00000 0.02528 0.02481 -3.12682 D13 1.11252 -0.00002 0.00000 0.03301 0.03324 1.14576 D14 1.07913 0.00004 0.00000 0.08882 0.08915 1.16828 D15 -0.14293 -0.00002 0.00000 -0.09251 -0.09410 -0.23703 D16 -0.93695 0.00002 0.00000 -0.06713 -0.06611 -1.00307 D17 1.19556 0.00005 0.00000 -0.12763 -0.12607 1.06949 D18 1.19545 0.00003 0.00000 -0.06064 -0.06030 1.13514 D19 -2.95522 0.00006 0.00000 -0.12114 -0.12026 -3.07548 D20 -3.08988 -0.00001 0.00000 -0.03902 -0.03873 -3.12860 D21 -0.95736 0.00002 0.00000 -0.09953 -0.09868 -1.05604 D22 -1.74106 0.00000 0.00000 0.17060 0.17085 -1.57021 D23 0.27615 0.00007 0.00000 0.15616 0.15582 0.43197 D24 2.59403 0.00002 0.00000 0.24406 0.24361 2.83764 D25 1.11131 -0.00002 0.00000 0.09369 0.09430 1.20561 D26 3.12852 0.00004 0.00000 0.07926 0.07927 -3.07539 D27 -0.83679 0.00000 0.00000 0.16715 0.16707 -0.66973 D28 -2.59326 -0.00006 0.00000 -0.17968 -0.18059 -2.77385 D29 -0.27853 -0.00007 0.00000 -0.06337 -0.06267 -0.34120 D30 0.83757 -0.00004 0.00000 -0.10065 -0.10135 0.73623 D31 -3.13088 -0.00005 0.00000 0.01566 0.01658 -3.11431 D32 -1.60612 0.00005 0.00000 0.03971 0.03967 -1.56646 D33 -2.41966 0.00004 0.00000 0.03697 0.03897 -2.38070 D34 2.30368 0.00001 0.00000 -0.00672 -0.00991 2.29377 D35 1.49014 0.00000 0.00000 -0.00946 -0.01061 1.47953 D36 -0.48089 -0.00001 0.00000 0.06106 0.06334 -0.41756 D37 1.49276 -0.00008 0.00000 -0.00904 -0.00638 1.48638 D38 -2.42095 -0.00002 0.00000 0.07199 0.07401 -2.34694 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.233558 0.001800 NO RMS Displacement 0.053913 0.001200 NO Predicted change in Energy=-8.219485D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270693 -0.620651 0.487931 2 1 0 0.424688 -1.393255 1.235288 3 6 0 1.167185 -0.465295 -0.576429 4 1 0 2.111944 -1.007465 -0.540415 5 1 0 1.312992 0.527789 -1.005327 6 6 0 -1.020558 0.007595 0.412789 7 1 0 -1.025175 1.065938 0.128677 8 1 0 -1.664542 -0.146087 1.290688 9 6 0 -0.933025 -0.568589 -1.989738 10 1 0 -1.067562 0.318589 -2.600179 11 6 0 -1.825058 -0.788491 -0.887022 12 1 0 -2.818472 -0.334141 -0.916953 13 1 0 -1.841873 -1.818450 -0.497106 14 6 0 0.309257 -1.219212 -1.983895 15 1 0 0.353872 -2.263599 -1.670576 16 1 0 0.997091 -1.032966 -2.806940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085898 0.000000 3 C 1.400249 2.166733 0.000000 4 H 2.144138 2.479675 1.089869 0.000000 5 H 2.152933 3.082182 1.091526 1.792058 0.000000 6 C 1.437939 2.174309 2.447120 3.428048 2.779768 7 H 2.157062 3.061751 2.765554 3.819450 2.653789 8 H 2.148200 2.433799 3.406860 4.284478 3.819882 9 C 2.755084 3.595031 2.533573 3.400733 2.686206 10 H 3.494213 4.457357 3.115146 4.013765 2.873040 11 C 2.512138 3.151396 3.025630 3.958291 3.404988 12 H 3.405690 4.033850 4.002327 4.990405 4.221342 13 H 2.620678 2.884315 3.300265 4.036364 3.964378 14 C 2.543558 3.225950 1.812564 2.319084 2.239886 15 H 2.713918 3.034231 2.256664 2.438433 3.025610 16 H 3.399093 4.098421 2.307891 2.526001 2.404487 6 7 8 9 10 6 C 0.000000 7 H 1.095824 0.000000 8 H 1.099564 1.796681 0.000000 9 C 2.472203 2.677284 3.387450 0.000000 10 H 3.029341 2.829661 3.963731 1.085277 0.000000 11 C 1.723509 2.260611 2.276153 1.435291 2.175852 12 H 2.262188 2.503892 2.498120 2.181912 2.514954 13 H 2.199297 3.062400 2.454476 2.148512 3.096678 14 C 3.002925 3.386086 3.971193 1.402358 2.154129 15 H 3.374580 4.028014 4.162564 2.151982 3.090685 16 H 3.939585 4.136762 4.966025 2.146815 2.476337 11 12 13 14 15 11 C 0.000000 12 H 1.092795 0.000000 13 H 1.101424 1.825703 0.000000 14 C 2.438022 3.421170 2.682720 0.000000 15 H 2.745475 3.788736 2.529127 1.091286 0.000000 16 H 3.422043 4.314965 3.743265 1.088672 1.794300 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 -0.026167 1.360576 -0.230133 2 1 0 0.006614 1.965116 -1.131593 3 6 0 -1.239206 0.844708 0.242214 4 1 0 -2.164811 1.209681 -0.202606 5 1 0 -1.366567 0.689154 1.315066 6 6 0 1.207590 0.820960 0.274174 7 1 0 1.286347 0.736677 1.363910 8 1 0 2.118414 1.284771 -0.131189 9 6 0 0.025780 -1.350411 0.258067 10 1 0 0.053453 -1.807358 1.242069 11 6 0 1.239036 -0.809006 -0.285026 12 1 0 2.194529 -1.204181 0.068628 13 1 0 1.228535 -0.636423 -1.372794 14 6 0 -1.197230 -0.897203 -0.257157 15 1 0 -1.296942 -0.767188 -1.336072 16 1 0 -2.118390 -1.287996 0.171739 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6460974 4.5111307 2.6497927 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8065685221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.001154 -0.000268 -0.008079 Ang= 0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.905415353603E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0043 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 0.000747552 0.000206755 0.000433625 2 1 0.000233231 -0.000360856 -0.001636094 3 6 0.005923001 0.003743359 0.008010751 4 1 0.001309563 -0.000535726 0.000849859 5 1 -0.000257100 0.001539064 -0.000455316 6 6 -0.006164401 -0.003803205 -0.001080214 7 1 -0.000889514 0.000361417 -0.000247088 8 1 0.000287460 0.001392318 -0.001255000 9 6 0.001816974 0.001764854 0.000178101 10 1 -0.002438692 -0.002002827 -0.002544550 11 6 0.010528449 0.006097112 0.014973318 12 1 0.000301696 -0.002169398 -0.002622188 13 1 -0.006987261 -0.000941540 -0.004132672 14 6 -0.005077968 -0.003967680 -0.008897295 15 1 -0.000039777 -0.001535253 0.000118223 16 1 0.000706787 0.000211608 -0.001693460 ------------------------------------------------------------------- Cartesian Forces: Max 0.014973318 RMS 0.004032508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015403677 RMS 0.004554897 Search for a saddle point. Step number 31 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 25 26 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12930 0.00283 0.00818 0.00929 0.01183 Eigenvalues --- 0.01634 0.01869 0.02193 0.02445 0.03107 Eigenvalues --- 0.03460 0.03773 0.04804 0.04867 0.05749 Eigenvalues --- 0.06192 0.06483 0.07292 0.08601 0.09594 Eigenvalues --- 0.11210 0.11434 0.11673 0.12161 0.13560 Eigenvalues --- 0.20560 0.22288 0.22661 0.23648 0.26059 Eigenvalues --- 0.26361 0.26472 0.26712 0.27238 0.27353 Eigenvalues --- 0.37390 0.41875 0.52848 0.56324 0.67003 Eigenvalues --- 0.80731 0.93701 Eigenvectors required to have negative eigenvalues: R9 D26 D30 D33 R12 1 -0.36891 0.30768 -0.25824 -0.21987 -0.20471 D23 D37 D32 R10 D28 1 0.19968 0.17994 -0.16902 -0.16770 -0.16482 RFO step: Lambda0=3.266585368D-03 Lambda=-3.96447552D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03534516 RMS(Int)= 0.00153741 Iteration 2 RMS(Cart)= 0.00156172 RMS(Int)= 0.00063006 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00063006 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05205 -0.00339 0.00000 -0.00260 -0.00278 2.04927 R2 2.64609 -0.00140 0.00000 0.03597 0.03597 2.68206 R3 2.71731 0.00190 0.00000 -0.02652 -0.02631 2.69100 R4 5.45057 0.00618 0.00000 0.08325 0.08330 5.53386 R5 2.05955 0.00143 0.00000 0.00766 0.00766 2.06722 R6 2.06268 0.00154 0.00000 0.00882 0.00882 2.07150 R7 2.07081 0.00229 0.00000 0.00284 0.00312 2.07393 R8 2.07787 -0.00204 0.00000 -0.00825 -0.00824 2.06963 R9 3.25696 0.00381 0.00000 0.05118 0.05040 3.30736 R10 4.27492 -0.00020 0.00000 0.05318 0.05336 4.32828 R11 4.73167 -0.00162 0.00000 -0.02810 -0.02822 4.70345 R12 4.72076 -0.00247 0.00000 0.06875 0.06908 4.78984 R13 2.05088 0.00010 0.00000 -0.00122 -0.00122 2.04966 R14 2.71231 0.00589 0.00000 -0.02125 -0.02125 2.69106 R15 2.65007 -0.00150 0.00000 0.03224 0.03224 2.68231 R16 2.06508 0.00052 0.00000 0.00277 0.00251 2.06759 R17 2.08139 -0.00031 0.00000 -0.00797 -0.00787 2.07352 R18 2.06223 0.00150 0.00000 0.00939 0.00939 2.07162 R19 2.05729 0.00176 0.00000 0.00981 0.00981 2.06710 A1 2.10748 -0.00529 0.00000 -0.02529 -0.02559 2.08189 A2 2.06481 -0.00299 0.00000 0.01217 0.01251 2.07732 A3 2.07914 0.00868 0.00000 0.00780 0.00751 2.08665 A4 1.13743 0.00426 0.00000 0.01411 0.01299 1.15042 A5 2.06540 -0.00078 0.00000 -0.02340 -0.02474 2.04066 A6 2.07732 -0.00044 0.00000 -0.02801 -0.02934 2.04798 A7 1.92814 0.00063 0.00000 -0.00775 -0.00958 1.91856 A8 2.02561 -0.00230 0.00000 0.01676 0.01569 2.04130 A9 2.00770 -0.00117 0.00000 0.02362 0.02404 2.03175 A10 1.83047 0.00514 0.00000 -0.01759 -0.01782 1.81265 A11 2.31639 0.00575 0.00000 -0.02309 -0.02396 2.29243 A12 1.91720 0.00023 0.00000 0.00042 -0.00011 1.91710 A13 1.82203 0.00101 0.00000 -0.03340 -0.03308 1.78895 A14 1.83816 -0.00239 0.00000 0.00068 0.00054 1.83870 A15 2.07184 -0.00585 0.00000 0.00715 0.00660 2.07844 A16 2.08452 -0.00339 0.00000 -0.00294 -0.00358 2.08094 A17 2.06721 0.01202 0.00000 0.01582 0.01523 2.08244 A18 1.79112 0.01259 0.00000 0.01339 0.01258 1.80370 A19 1.74373 -0.00088 0.00000 0.02738 0.02689 1.77062 A20 2.07172 -0.01041 0.00000 -0.02147 -0.02178 2.04994 A21 2.00947 -0.00007 0.00000 0.02901 0.02832 2.03779 A22 1.96558 0.00413 0.00000 -0.03756 -0.03732 1.92826 A23 0.73480 0.00044 0.00000 -0.00414 -0.00450 0.73030 A24 1.12627 0.00383 0.00000 0.01031 0.00997 1.13624 A25 1.14525 0.00027 0.00000 -0.01028 -0.01083 1.13442 A26 1.63362 -0.00073 0.00000 -0.05062 -0.05120 1.58241 A27 2.07307 -0.00001 0.00000 -0.02483 -0.02633 2.04674 A28 2.06823 -0.00065 0.00000 -0.02603 -0.02753 2.04070 A29 1.93366 0.00012 0.00000 -0.01196 -0.01401 1.91965 D1 -1.93472 -0.00864 0.00000 0.00968 0.00975 -1.92497 D2 0.93650 -0.00561 0.00000 -0.01114 -0.01111 0.92539 D3 -0.19338 -0.00003 0.00000 -0.07680 -0.07618 -0.26956 D4 -2.61785 0.00060 0.00000 0.01258 0.01209 -2.60576 D5 -3.06242 -0.00129 0.00000 -0.05642 -0.05593 -3.11835 D6 0.79629 -0.00066 0.00000 0.03296 0.03234 0.82863 D7 2.55312 0.00133 0.00000 0.06144 0.06214 2.61526 D8 0.28066 0.00456 0.00000 0.01918 0.01910 0.29976 D9 -1.72995 0.00477 0.00000 0.01751 0.01782 -1.71213 D10 -1.70743 0.00194 0.00000 -0.00972 -0.00900 -1.71643 D11 -0.85435 0.00214 0.00000 0.03570 0.03599 -0.81836 D12 -3.12682 0.00537 0.00000 -0.00656 -0.00705 -3.13387 D13 1.14576 0.00558 0.00000 -0.00823 -0.00833 1.13743 D14 1.16828 0.00274 0.00000 -0.03546 -0.03515 1.13313 D15 -0.23703 0.00016 0.00000 0.07037 0.06959 -0.16744 D16 -1.00307 -0.00229 0.00000 0.02553 0.02585 -0.97722 D17 1.06949 0.00138 0.00000 0.07062 0.07109 1.14058 D18 1.13514 -0.00199 0.00000 0.02028 0.02051 1.15565 D19 -3.07548 0.00168 0.00000 0.06538 0.06575 -3.00973 D20 -3.12860 -0.00230 0.00000 0.00675 0.00683 -3.12178 D21 -1.05604 0.00137 0.00000 0.05185 0.05207 -1.00397 D22 -1.57021 0.00124 0.00000 -0.11534 -0.11527 -1.68548 D23 0.43197 0.00173 0.00000 -0.11163 -0.11172 0.32025 D24 2.83764 -0.00479 0.00000 -0.16596 -0.16625 2.67139 D25 1.20561 0.00871 0.00000 -0.05697 -0.05669 1.14891 D26 -3.07539 0.00920 0.00000 -0.05326 -0.05315 -3.12854 D27 -0.66973 0.00268 0.00000 -0.10759 -0.10767 -0.77740 D28 -2.77385 0.00386 0.00000 0.14365 0.14295 -2.63090 D29 -0.34120 0.00311 0.00000 0.04631 0.04686 -0.29434 D30 0.73623 -0.00318 0.00000 0.08266 0.08211 0.81834 D31 -3.11431 -0.00392 0.00000 -0.01469 -0.01399 -3.12829 D32 -1.56646 -0.01008 0.00000 -0.01300 -0.01281 -1.57927 D33 -2.38070 -0.00985 0.00000 -0.00890 -0.00820 -2.38889 D34 2.29377 -0.00226 0.00000 0.01387 0.01277 2.30654 D35 1.47953 -0.00202 0.00000 0.01797 0.01739 1.49692 D36 -0.41756 0.00134 0.00000 -0.04307 -0.04254 -0.46009 D37 1.48638 0.01540 0.00000 -0.00224 -0.00113 1.48524 D38 -2.34694 0.00330 0.00000 -0.04870 -0.04793 -2.39487 Item Value Threshold Converged? Maximum Force 0.015404 0.000450 NO RMS Force 0.004555 0.000300 NO Maximum Displacement 0.146867 0.001800 NO RMS Displacement 0.035311 0.001200 NO Predicted change in Energy=-6.112042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267740 -0.624755 0.489980 2 1 0 0.431889 -1.425956 1.202099 3 6 0 1.166054 -0.467707 -0.597555 4 1 0 2.123360 -0.992619 -0.528988 5 1 0 1.323494 0.548287 -0.977828 6 6 0 -1.005924 0.010622 0.446389 7 1 0 -1.025656 1.065360 0.143746 8 1 0 -1.654889 -0.138832 1.315857 9 6 0 -0.935159 -0.584433 -1.978986 10 1 0 -1.112002 0.240871 -2.660182 11 6 0 -1.823677 -0.780415 -0.883526 12 1 0 -2.804677 -0.298906 -0.937352 13 1 0 -1.919206 -1.804804 -0.502109 14 6 0 0.341662 -1.204124 -1.957654 15 1 0 0.381031 -2.263948 -1.680178 16 1 0 0.997416 -1.016933 -2.812918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084427 0.000000 3 C 1.419284 2.167024 0.000000 4 H 2.148708 2.458763 1.093923 0.000000 5 H 2.155251 3.073219 1.096193 1.793219 0.000000 6 C 1.424017 2.168447 2.456849 3.427867 2.782745 7 H 2.156209 3.074281 2.775503 3.821537 2.654015 8 H 2.148184 2.454439 3.424475 4.290405 3.821504 9 C 2.746705 3.563184 2.517354 3.409348 2.717883 10 H 3.546338 4.480974 3.153736 4.065840 2.975981 11 C 2.506945 3.139130 3.019613 3.968606 3.417460 12 H 3.403410 4.040155 3.988817 4.993350 4.214400 13 H 2.675722 2.928395 3.363891 4.123434 4.034656 14 C 2.516356 3.168815 1.752655 2.293528 2.234949 15 H 2.722017 3.002056 2.239378 2.444837 3.047983 16 H 3.405197 4.075228 2.288650 2.546503 2.433885 6 7 8 9 10 6 C 0.000000 7 H 1.097477 0.000000 8 H 1.095202 1.794396 0.000000 9 C 2.498308 2.689981 3.401847 0.000000 10 H 3.116897 2.923910 4.030854 1.084633 0.000000 11 C 1.750181 2.258099 2.297260 1.424046 2.169335 12 H 2.290427 2.488958 2.534676 2.159079 2.474803 13 H 2.242655 3.074638 2.479984 2.153792 3.081175 14 C 3.011813 3.381715 3.979565 1.419417 2.166725 15 H 3.408753 4.048426 4.199680 2.154626 3.076308 16 H 3.961354 4.143745 4.985235 2.148801 2.460700 11 12 13 14 15 11 C 0.000000 12 H 1.094124 0.000000 13 H 1.097259 1.800339 0.000000 14 C 2.453972 3.429269 2.755168 0.000000 15 H 2.774214 3.816007 2.624833 1.096252 0.000000 16 H 3.425940 4.299909 3.803586 1.093860 1.793900 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 -0.007249 1.353016 -0.235427 2 1 0 0.004003 1.925650 -1.156266 3 6 0 -1.237517 0.831150 0.242552 4 1 0 -2.152699 1.242519 -0.193206 5 1 0 -1.353491 0.729336 1.327827 6 6 0 1.219140 0.837543 0.272589 7 1 0 1.300308 0.729607 1.361724 8 1 0 2.136999 1.282384 -0.126309 9 6 0 0.016139 -1.351834 0.241674 10 1 0 0.033690 -1.899293 1.177841 11 6 0 1.233992 -0.824720 -0.274943 12 1 0 2.168529 -1.240753 0.113211 13 1 0 1.294040 -0.695155 -1.362870 14 6 0 -1.219656 -0.851980 -0.245870 15 1 0 -1.329865 -0.758019 -1.332514 16 1 0 -2.130606 -1.275326 0.187119 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6733386 4.4850701 2.6409370 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6876188412 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000184 0.000227 0.004830 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.899094761644E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 1.0043 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 -0.000842159 0.000104286 0.000643250 2 1 0.000102407 -0.000066323 0.000076696 3 6 0.000093975 0.000566691 -0.001120139 4 1 0.000247501 -0.000132223 0.000099749 5 1 0.000206362 0.000558919 0.000198606 6 6 0.000283501 -0.001048149 0.000445745 7 1 -0.000646013 -0.000734850 -0.000371702 8 1 -0.000428352 -0.000021331 -0.000712197 9 6 -0.001730295 0.000927880 0.000840012 10 1 -0.000449544 -0.000542886 -0.000539513 11 6 0.002991862 0.001929750 0.001727302 12 1 0.000464119 -0.000289306 -0.000438532 13 1 -0.001425628 0.000082343 -0.000418453 14 6 0.001110674 -0.000812925 0.000170765 15 1 -0.000066259 -0.000436797 -0.000158994 16 1 0.000087849 -0.000085078 -0.000442596 ------------------------------------------------------------------- Cartesian Forces: Max 0.002991862 RMS 0.000822275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001594789 RMS 0.000488124 Search for a saddle point. Step number 32 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 19 20 21 22 24 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10864 0.00179 0.00716 0.00903 0.01379 Eigenvalues --- 0.01694 0.01732 0.02211 0.02463 0.03305 Eigenvalues --- 0.03492 0.03822 0.04822 0.04889 0.05776 Eigenvalues --- 0.06171 0.06405 0.07263 0.08636 0.09637 Eigenvalues --- 0.11354 0.11462 0.11688 0.12091 0.13562 Eigenvalues --- 0.20599 0.22309 0.22702 0.23690 0.26055 Eigenvalues --- 0.26363 0.26477 0.26723 0.27236 0.27351 Eigenvalues --- 0.37339 0.41941 0.52874 0.56219 0.67037 Eigenvalues --- 0.80707 0.94527 Eigenvectors required to have negative eigenvalues: R9 D26 D30 D23 D33 1 0.38234 -0.31611 0.25481 -0.22704 0.21279 D28 D32 D37 D25 R10 1 0.17938 0.17102 -0.16705 -0.15527 0.15209 RFO step: Lambda0=9.269709795D-06 Lambda=-7.38544756D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04589531 RMS(Int)= 0.00223625 Iteration 2 RMS(Cart)= 0.00225311 RMS(Int)= 0.00079011 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00079011 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04927 0.00009 0.00000 -0.00083 -0.00104 2.04822 R2 2.68206 0.00109 0.00000 0.01922 0.01922 2.70128 R3 2.69100 -0.00084 0.00000 -0.00558 -0.00520 2.68581 R4 5.53386 0.00026 0.00000 0.18144 0.18167 5.71553 R5 2.06722 0.00029 0.00000 0.00698 0.00698 2.07419 R6 2.07150 0.00048 0.00000 0.00606 0.00606 2.07757 R7 2.07393 -0.00021 0.00000 -0.00151 -0.00124 2.07269 R8 2.06963 -0.00017 0.00000 -0.00038 -0.00006 2.06957 R9 3.30736 -0.00031 0.00000 -0.03579 -0.03737 3.26999 R10 4.32828 -0.00009 0.00000 0.02981 0.02939 4.35767 R11 4.70345 -0.00064 0.00000 -0.06444 -0.06358 4.63987 R12 4.78984 -0.00062 0.00000 0.07348 0.07343 4.86327 R13 2.04966 0.00000 0.00000 -0.00088 -0.00088 2.04878 R14 2.69106 -0.00068 0.00000 -0.00540 -0.00540 2.68565 R15 2.68231 0.00159 0.00000 0.01908 0.01908 2.70139 R16 2.06759 0.00000 0.00000 0.00624 0.00627 2.07386 R17 2.07352 -0.00017 0.00000 0.00093 0.00095 2.07447 R18 2.07162 0.00038 0.00000 0.00563 0.00563 2.07725 R19 2.06710 0.00038 0.00000 0.00698 0.00698 2.07408 A1 2.08189 0.00081 0.00000 -0.00088 -0.00154 2.08035 A2 2.07732 0.00008 0.00000 0.00336 0.00455 2.08188 A3 2.08665 -0.00087 0.00000 -0.00164 -0.00228 2.08437 A4 1.15042 0.00012 0.00000 -0.03322 -0.03412 1.11630 A5 2.04066 -0.00009 0.00000 -0.02105 -0.02170 2.01896 A6 2.04798 -0.00036 0.00000 -0.01774 -0.01838 2.02960 A7 1.91856 0.00008 0.00000 -0.00906 -0.00999 1.90857 A8 2.04130 -0.00039 0.00000 -0.00184 -0.00171 2.03959 A9 2.03175 0.00056 0.00000 0.01019 0.01071 2.04245 A10 1.81265 0.00024 0.00000 0.02031 0.02009 1.83274 A11 2.29243 0.00023 0.00000 0.01271 0.00958 2.30201 A12 1.91710 -0.00003 0.00000 -0.00523 -0.00529 1.91180 A13 1.78895 -0.00001 0.00000 -0.01924 -0.01976 1.76919 A14 1.83870 -0.00045 0.00000 -0.00717 -0.00753 1.83117 A15 2.07844 -0.00014 0.00000 0.00251 0.00244 2.08088 A16 2.08094 0.00000 0.00000 -0.00591 -0.00600 2.07493 A17 2.08244 0.00036 0.00000 0.00943 0.00936 2.09180 A18 1.80370 0.00098 0.00000 0.03722 0.03672 1.84043 A19 1.77062 0.00008 0.00000 -0.00015 -0.00017 1.77045 A20 2.04994 -0.00082 0.00000 -0.03898 -0.04038 2.00956 A21 2.03779 -0.00028 0.00000 0.00138 0.00064 2.03843 A22 1.92826 0.00021 0.00000 -0.01798 -0.01856 1.90970 A23 0.73030 0.00002 0.00000 -0.00318 -0.00369 0.72661 A24 1.13624 0.00007 0.00000 -0.00239 -0.00381 1.13243 A25 1.13442 -0.00025 0.00000 -0.05286 -0.05355 1.08087 A26 1.58241 -0.00038 0.00000 -0.05407 -0.05497 1.52745 A27 2.04674 -0.00014 0.00000 -0.01507 -0.01568 2.03107 A28 2.04070 -0.00018 0.00000 -0.02118 -0.02179 2.01890 A29 1.91965 -0.00004 0.00000 -0.01103 -0.01192 1.90773 D1 -1.92497 -0.00034 0.00000 -0.02470 -0.02482 -1.94979 D2 0.92539 -0.00041 0.00000 -0.02181 -0.02239 0.90300 D3 -0.26956 -0.00001 0.00000 -0.02307 -0.02284 -0.29240 D4 -2.60576 0.00040 0.00000 0.03851 0.03813 -2.56763 D5 -3.11835 -0.00011 0.00000 -0.02681 -0.02643 3.13841 D6 0.82863 0.00030 0.00000 0.03477 0.03454 0.86318 D7 2.61526 0.00034 0.00000 -0.04533 -0.04431 2.57095 D8 0.29976 0.00018 0.00000 -0.04655 -0.04620 0.25356 D9 -1.71213 0.00030 0.00000 -0.05645 -0.05619 -1.76833 D10 -1.71643 -0.00031 0.00000 -0.11244 -0.11205 -1.82848 D11 -0.81836 0.00057 0.00000 -0.04231 -0.04175 -0.86011 D12 -3.13387 0.00041 0.00000 -0.04353 -0.04363 3.10569 D13 1.13743 0.00052 0.00000 -0.05342 -0.05362 1.08380 D14 1.13313 -0.00008 0.00000 -0.10941 -0.10949 1.02364 D15 -0.16744 0.00065 0.00000 0.04105 0.03999 -0.12745 D16 -0.97722 0.00058 0.00000 0.08203 0.08305 -0.89417 D17 1.14058 0.00068 0.00000 0.09769 0.09827 1.23886 D18 1.15565 0.00024 0.00000 0.08016 0.08078 1.23643 D19 -3.00973 0.00034 0.00000 0.09582 0.09601 -2.91372 D20 -3.12178 0.00003 0.00000 0.06393 0.06454 -3.05724 D21 -1.00397 0.00013 0.00000 0.07959 0.07977 -0.92421 D22 -1.68548 -0.00021 0.00000 -0.09468 -0.09445 -1.77994 D23 0.32025 0.00020 0.00000 -0.04250 -0.04316 0.27709 D24 2.67139 -0.00080 0.00000 -0.11840 -0.11804 2.55336 D25 1.14891 0.00060 0.00000 -0.07395 -0.07367 1.07524 D26 -3.12854 0.00101 0.00000 -0.02177 -0.02238 3.13226 D27 -0.77740 0.00001 0.00000 -0.09768 -0.09726 -0.87466 D28 -2.63090 0.00063 0.00000 0.06118 0.06086 -2.57004 D29 -0.29434 0.00018 0.00000 -0.00053 -0.00027 -0.29461 D30 0.81834 -0.00016 0.00000 0.03892 0.03866 0.85700 D31 -3.12829 -0.00060 0.00000 -0.02278 -0.02246 3.13243 D32 -1.57927 -0.00105 0.00000 -0.06857 -0.06858 -1.64785 D33 -2.38889 -0.00111 0.00000 -0.07590 -0.07442 -2.46331 D34 2.30654 0.00006 0.00000 -0.00620 -0.00819 2.29835 D35 1.49692 0.00000 0.00000 -0.01353 -0.01403 1.48289 D36 -0.46009 -0.00025 0.00000 -0.03709 -0.03455 -0.49465 D37 1.48524 0.00086 0.00000 0.00786 0.00969 1.49494 D38 -2.39487 -0.00050 0.00000 -0.07287 -0.07122 -2.46609 Item Value Threshold Converged? Maximum Force 0.001595 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.148828 0.001800 NO RMS Displacement 0.046269 0.001200 NO Predicted change in Energy=-4.390945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.280851 -0.628038 0.489130 2 1 0 0.481149 -1.424406 1.196561 3 6 0 1.158975 -0.447180 -0.624211 4 1 0 2.136762 -0.939314 -0.543598 5 1 0 1.298940 0.586655 -0.971020 6 6 0 -1.004586 -0.021989 0.470233 7 1 0 -1.046864 1.042315 0.208528 8 1 0 -1.658180 -0.214581 1.327626 9 6 0 -0.926533 -0.594889 -1.977200 10 1 0 -1.106416 0.186597 -2.706815 11 6 0 -1.817596 -0.737605 -0.879290 12 1 0 -2.779155 -0.220150 -0.988935 13 1 0 -1.991761 -1.757576 -0.512676 14 6 0 0.359286 -1.218155 -1.935698 15 1 0 0.378610 -2.279064 -1.648623 16 1 0 0.987976 -1.070910 -2.823220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083874 0.000000 3 C 1.429454 2.174771 0.000000 4 H 2.146585 2.450412 1.097616 0.000000 5 H 2.154999 3.067827 1.099401 1.792545 0.000000 6 C 1.421267 2.168349 2.461624 3.425989 2.784581 7 H 2.152125 3.065249 2.788867 3.824659 2.664912 8 H 2.152640 2.461216 3.435132 4.292819 3.830184 9 C 2.746208 3.569654 2.490329 3.399649 2.713148 10 H 3.578017 4.511324 3.141800 4.057756 2.993120 11 C 2.507600 3.172552 3.001564 3.973704 3.387458 12 H 3.422672 4.105632 3.961494 4.988162 4.157176 13 H 2.728412 3.024530 3.414193 4.208944 4.066228 14 C 2.496834 3.141407 1.718692 2.274888 2.251864 15 H 2.702857 2.972546 2.239238 2.471257 3.085207 16 H 3.415820 4.066999 2.292143 2.556111 2.504968 6 7 8 9 10 6 C 0.000000 7 H 1.096822 0.000000 8 H 1.095171 1.790496 0.000000 9 C 2.514803 2.733555 3.406144 0.000000 10 H 3.185516 3.038919 4.091712 1.084166 0.000000 11 C 1.730406 2.223846 2.273642 1.421186 2.167897 12 H 2.305979 2.455314 2.573533 2.132911 2.431998 13 H 2.225508 3.041768 2.424628 2.152065 3.062334 14 C 3.013215 3.418288 3.965680 1.429515 2.171689 15 H 3.390748 4.063563 4.155558 2.155877 3.066685 16 H 3.989658 4.218743 4.996495 2.146553 2.445680 11 12 13 14 15 11 C 0.000000 12 H 1.097442 0.000000 13 H 1.097761 1.791784 0.000000 14 C 2.466930 3.426688 2.800606 0.000000 15 H 2.791288 3.826983 2.679736 1.099233 0.000000 16 H 3.429459 4.275473 3.832618 1.097555 1.791826 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 0.015722 1.354451 -0.231193 2 1 0 0.008270 1.944610 -1.140280 3 6 0 -1.216397 0.832018 0.271089 4 1 0 -2.127664 1.292499 -0.131788 5 1 0 -1.301525 0.751536 1.364231 6 6 0 1.244990 0.818540 0.239658 7 1 0 1.363033 0.729979 1.326508 8 1 0 2.164111 1.223675 -0.196782 9 6 0 -0.022896 -1.353212 0.225673 10 1 0 -0.045986 -1.955151 1.127090 11 6 0 1.220749 -0.844624 -0.237420 12 1 0 2.109557 -1.318823 0.197934 13 1 0 1.347232 -0.761117 -1.324668 14 6 0 -1.245604 -0.800073 -0.266805 15 1 0 -1.331596 -0.699885 -1.358080 16 1 0 -2.164818 -1.249919 0.129819 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7110254 4.4774762 2.6387648 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7065070758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.001996 -0.000148 0.011398 Ang= -1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.900495394711E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 1.0043 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 -0.000494107 -0.000478371 -0.000381932 2 1 0.000080543 -0.000152356 -0.000295430 3 6 0.000902216 -0.001630087 0.000987165 4 1 -0.000231628 0.000369526 -0.000647221 5 1 -0.000686369 -0.001308264 -0.001231259 6 6 -0.000261930 0.002117756 0.000276024 7 1 -0.000009953 0.000875185 -0.000238655 8 1 0.000618134 -0.000035403 0.000775208 9 6 0.002091806 0.000352355 -0.000483951 10 1 0.000162446 0.000230078 0.000136261 11 6 -0.002727982 -0.003291100 -0.004383639 12 1 0.000573377 0.000526752 0.002702920 13 1 0.000192253 -0.000212456 0.000637798 14 6 -0.001505851 0.001644068 0.000162190 15 1 0.000590567 0.000662915 0.000357927 16 1 0.000706478 0.000329402 0.001626595 ------------------------------------------------------------------- Cartesian Forces: Max 0.004383639 RMS 0.001256775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003880738 RMS 0.001469404 Search for a saddle point. Step number 33 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 18 19 20 21 22 23 24 25 26 27 28 29 30 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12299 0.00310 0.00492 0.00821 0.01664 Eigenvalues --- 0.01830 0.02053 0.02202 0.02389 0.03126 Eigenvalues --- 0.03601 0.04352 0.04849 0.05001 0.05775 Eigenvalues --- 0.06107 0.06320 0.07650 0.08565 0.09576 Eigenvalues --- 0.11398 0.11413 0.11682 0.12098 0.13611 Eigenvalues --- 0.20443 0.22307 0.22714 0.23737 0.26034 Eigenvalues --- 0.26351 0.26458 0.26700 0.27237 0.27337 Eigenvalues --- 0.37566 0.41737 0.52864 0.56132 0.67348 Eigenvalues --- 0.80887 0.95821 Eigenvectors required to have negative eigenvalues: R9 D30 D26 D28 D4 1 -0.34360 -0.28087 0.26327 -0.21178 -0.20067 R10 D6 D23 D25 D33 1 -0.20012 -0.19132 0.18022 0.17178 -0.16811 RFO step: Lambda0=1.158107352D-04 Lambda=-7.91356711D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02173707 RMS(Int)= 0.00055148 Iteration 2 RMS(Cart)= 0.00063661 RMS(Int)= 0.00022757 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00022757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04822 0.00031 0.00000 0.00113 0.00106 2.04929 R2 2.70128 0.00036 0.00000 -0.01175 -0.01175 2.68952 R3 2.68581 0.00162 0.00000 0.00294 0.00297 2.68877 R4 5.71553 -0.00108 0.00000 -0.06962 -0.06951 5.64602 R5 2.07419 -0.00042 0.00000 -0.00458 -0.00458 2.06961 R6 2.07757 -0.00093 0.00000 -0.00385 -0.00385 2.07371 R7 2.07269 0.00035 0.00000 0.00092 0.00088 2.07357 R8 2.06957 0.00033 0.00000 -0.00036 -0.00032 2.06925 R9 3.26999 -0.00064 0.00000 0.01811 0.01782 3.28782 R10 4.35767 -0.00044 0.00000 -0.03757 -0.03780 4.31987 R11 4.63987 0.00035 0.00000 -0.00530 -0.00499 4.63488 R12 4.86327 0.00089 0.00000 -0.05757 -0.05762 4.80565 R13 2.04878 0.00005 0.00000 0.00037 0.00037 2.04915 R14 2.68565 0.00022 0.00000 0.00339 0.00339 2.68904 R15 2.70139 -0.00127 0.00000 -0.01188 -0.01188 2.68951 R16 2.07386 -0.00058 0.00000 -0.00423 -0.00414 2.06972 R17 2.07447 0.00055 0.00000 -0.00063 -0.00064 2.07383 R18 2.07725 -0.00054 0.00000 -0.00339 -0.00339 2.07386 R19 2.07408 -0.00087 0.00000 -0.00449 -0.00449 2.06959 A1 2.08035 -0.00140 0.00000 0.00012 0.00002 2.08037 A2 2.08188 0.00015 0.00000 -0.00156 -0.00137 2.08050 A3 2.08437 0.00114 0.00000 0.00132 0.00122 2.08559 A4 1.11630 -0.00087 0.00000 0.01684 0.01667 1.13297 A5 2.01896 0.00099 0.00000 0.01611 0.01578 2.03474 A6 2.02960 0.00145 0.00000 0.01345 0.01312 2.04272 A7 1.90857 -0.00053 0.00000 0.00676 0.00630 1.91487 A8 2.03959 0.00164 0.00000 0.00319 0.00324 2.04283 A9 2.04245 -0.00085 0.00000 -0.00715 -0.00702 2.03543 A10 1.83274 -0.00158 0.00000 -0.00878 -0.00879 1.82395 A11 2.30201 -0.00152 0.00000 0.00244 0.00168 2.30370 A12 1.91180 -0.00018 0.00000 0.00299 0.00294 1.91474 A13 1.76919 -0.00076 0.00000 0.00569 0.00542 1.77462 A14 1.83117 0.00167 0.00000 0.00558 0.00563 1.83680 A15 2.08088 0.00153 0.00000 -0.00083 -0.00084 2.08004 A16 2.07493 0.00110 0.00000 0.00472 0.00471 2.07964 A17 2.09180 -0.00323 0.00000 -0.00529 -0.00530 2.08650 A18 1.84043 -0.00383 0.00000 -0.01737 -0.01728 1.82315 A19 1.77045 0.00031 0.00000 0.00524 0.00520 1.77565 A20 2.00956 0.00340 0.00000 0.02644 0.02573 2.03529 A21 2.03843 0.00174 0.00000 0.00429 0.00408 2.04251 A22 1.90970 -0.00257 0.00000 0.00613 0.00597 1.91567 A23 0.72661 -0.00003 0.00000 0.00662 0.00656 0.73317 A24 1.13243 -0.00088 0.00000 0.01461 0.01417 1.14661 A25 1.08087 0.00066 0.00000 0.03677 0.03674 1.11761 A26 1.52745 0.00025 0.00000 0.01927 0.01906 1.54651 A27 2.03107 0.00081 0.00000 0.01193 0.01162 2.04269 A28 2.01890 0.00177 0.00000 0.01661 0.01629 2.03520 A29 1.90773 -0.00048 0.00000 0.00719 0.00675 1.91448 D1 -1.94979 0.00193 0.00000 0.00863 0.00859 -1.94121 D2 0.90300 0.00170 0.00000 0.00842 0.00828 0.91128 D3 -0.29240 0.00003 0.00000 0.01196 0.01207 -0.28033 D4 -2.56763 -0.00171 0.00000 -0.02956 -0.02973 -2.59735 D5 3.13841 0.00043 0.00000 0.01264 0.01281 -3.13197 D6 0.86318 -0.00132 0.00000 -0.02887 -0.02898 0.83419 D7 2.57095 -0.00050 0.00000 0.02556 0.02575 2.59670 D8 0.25356 -0.00113 0.00000 0.02532 0.02540 0.27896 D9 -1.76833 -0.00165 0.00000 0.02837 0.02822 -1.74011 D10 -1.82848 0.00057 0.00000 0.05390 0.05423 -1.77425 D11 -0.86011 -0.00115 0.00000 0.02515 0.02523 -0.83487 D12 3.10569 -0.00178 0.00000 0.02491 0.02488 3.13057 D13 1.08380 -0.00231 0.00000 0.02796 0.02771 1.11151 D14 1.02364 -0.00008 0.00000 0.05349 0.05372 1.07736 D15 -0.12745 -0.00120 0.00000 -0.01443 -0.01464 -0.14209 D16 -0.89417 -0.00141 0.00000 -0.04044 -0.04003 -0.93420 D17 1.23886 -0.00091 0.00000 -0.04044 -0.04028 1.19858 D18 1.23643 -0.00056 0.00000 -0.03792 -0.03762 1.19881 D19 -2.91372 -0.00006 0.00000 -0.03793 -0.03786 -2.95159 D20 -3.05724 -0.00049 0.00000 -0.03061 -0.03038 -3.08762 D21 -0.92421 0.00001 0.00000 -0.03062 -0.03062 -0.95483 D22 -1.77994 -0.00055 0.00000 0.03935 0.03940 -1.74053 D23 0.27709 -0.00079 0.00000 0.00014 -0.00011 0.27698 D24 2.55336 0.00071 0.00000 0.04214 0.04232 2.59568 D25 1.07524 -0.00275 0.00000 0.03460 0.03466 1.10990 D26 3.13226 -0.00299 0.00000 -0.00461 -0.00485 3.12741 D27 -0.87466 -0.00149 0.00000 0.03739 0.03758 -0.83708 D28 -2.57004 -0.00175 0.00000 -0.02790 -0.02804 -2.59808 D29 -0.29461 0.00023 0.00000 0.01329 0.01342 -0.28120 D30 0.85700 0.00037 0.00000 -0.02226 -0.02239 0.83461 D31 3.13243 0.00235 0.00000 0.01892 0.01906 -3.13169 D32 -1.64785 0.00368 0.00000 0.04014 0.04040 -1.60745 D33 -2.46331 0.00355 0.00000 0.04204 0.04232 -2.42099 D34 2.29835 0.00049 0.00000 0.00296 0.00270 2.30105 D35 1.48289 0.00036 0.00000 0.00486 0.00463 1.48751 D36 -0.49465 -0.00023 0.00000 0.01246 0.01294 -0.48171 D37 1.49494 -0.00388 0.00000 -0.00321 -0.00276 1.49218 D38 -2.46609 0.00017 0.00000 0.04605 0.04624 -2.41985 Item Value Threshold Converged? Maximum Force 0.003881 0.000450 NO RMS Force 0.001469 0.000300 NO Maximum Displacement 0.068001 0.001800 NO RMS Displacement 0.021617 0.001200 NO Predicted change in Energy=-3.564202D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.274815 -0.628077 0.489343 2 1 0 0.458089 -1.428115 1.198111 3 6 0 1.163401 -0.456604 -0.609115 4 1 0 2.132263 -0.962449 -0.539308 5 1 0 1.305683 0.566067 -0.980738 6 6 0 -1.005356 -0.007869 0.458245 7 1 0 -1.039774 1.051464 0.174220 8 1 0 -1.654917 -0.179618 1.322884 9 6 0 -0.930151 -0.590306 -1.979645 10 1 0 -1.110944 0.209211 -2.689523 11 6 0 -1.820849 -0.758688 -0.882753 12 1 0 -2.787556 -0.248669 -0.952951 13 1 0 -1.966811 -1.780958 -0.511270 14 6 0 0.349998 -1.211321 -1.945986 15 1 0 0.383388 -2.270269 -1.659838 16 1 0 1.000177 -1.042089 -2.810883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084436 0.000000 3 C 1.423235 2.169647 0.000000 4 H 2.149428 2.457302 1.095193 0.000000 5 H 2.156341 3.072875 1.097362 1.792891 0.000000 6 C 1.422836 2.169371 2.458481 3.427972 2.782261 7 H 2.155993 3.072500 2.782420 3.824499 2.659080 8 H 2.149366 2.457460 3.428157 4.292240 3.824641 9 C 2.747594 3.567530 2.505831 3.404621 2.708131 10 H 3.567432 4.500711 3.153419 4.063817 2.981171 11 C 2.508289 3.157797 3.011956 3.973232 3.397025 12 H 3.406211 4.068460 3.971337 4.988507 4.173628 13 H 2.712056 2.987745 3.400252 4.180090 4.054399 14 C 2.505324 3.153415 1.737367 2.284108 2.236995 15 H 2.706947 2.980382 2.236476 2.454495 3.058858 16 H 3.404269 4.063854 2.284123 2.539294 2.455389 6 7 8 9 10 6 C 0.000000 7 H 1.097288 0.000000 8 H 1.095002 1.792594 0.000000 9 C 2.507628 2.710455 3.405973 0.000000 10 H 3.157011 2.985880 4.067740 1.084362 0.000000 11 C 1.739838 2.236945 2.286415 1.422979 2.169150 12 H 2.285978 2.452672 2.543042 2.149597 2.456902 13 H 2.237901 3.058089 2.454728 2.156025 3.072144 14 C 3.010914 3.398078 3.971096 1.423226 2.169126 15 H 3.396078 4.052539 4.173985 2.156371 3.072637 16 H 3.972275 4.177943 4.988127 2.149705 2.457095 11 12 13 14 15 11 C 0.000000 12 H 1.095248 0.000000 13 H 1.097424 1.793492 0.000000 14 C 2.459251 3.428856 2.783972 0.000000 15 H 2.783415 3.826413 2.661216 1.097437 0.000000 16 H 3.428730 4.292825 3.825855 1.095180 1.792696 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 -0.003270 1.353868 -0.233150 2 1 0 -0.005686 1.935447 -1.148443 3 6 0 -1.230872 0.827247 0.258034 4 1 0 -2.149124 1.255746 -0.157477 5 1 0 -1.329745 0.724330 1.346076 6 6 0 1.227599 0.833789 0.255668 7 1 0 1.329323 0.731976 1.343477 8 1 0 2.143103 1.265583 -0.161987 9 6 0 0.002321 -1.353985 0.232443 10 1 0 0.001972 -1.935475 1.147707 11 6 0 1.231678 -0.829229 -0.255594 12 1 0 2.148621 -1.256439 0.164258 13 1 0 1.333815 -0.728063 -1.343562 14 6 0 -1.227570 -0.831798 -0.257723 15 1 0 -1.327400 -0.728541 -1.345721 16 1 0 -2.144192 -1.263920 0.157602 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6919740 4.4824265 2.6394317 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7044927307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000636 0.000214 -0.008156 Ang= 0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.897229629353E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0042 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 -0.000209091 -0.000068734 0.000230878 2 1 -0.000034442 0.000020712 -0.000099680 3 6 0.000159813 -0.000085836 -0.000236394 4 1 0.000083755 0.000048515 0.000036353 5 1 0.000038780 0.000088205 0.000035846 6 6 0.000005684 0.000169010 0.000063848 7 1 0.000016842 0.000097179 -0.000016545 8 1 -0.000056035 -0.000028703 0.000039796 9 6 -0.000271431 0.000251754 0.000045945 10 1 0.000014305 0.000019441 0.000035054 11 6 0.000040180 -0.000181110 -0.000082392 12 1 0.000022656 -0.000093446 -0.000011685 13 1 -0.000005778 0.000032949 0.000043476 14 6 0.000288309 -0.000153485 0.000070166 15 1 -0.000063437 -0.000088810 -0.000067143 16 1 -0.000030111 -0.000027640 -0.000087522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288309 RMS 0.000112129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309138 RMS 0.000080345 Search for a saddle point. Step number 34 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 18 19 20 21 22 23 24 25 26 27 28 29 30 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11048 0.00151 0.00760 0.00863 0.01183 Eigenvalues --- 0.01735 0.02060 0.02213 0.02411 0.03192 Eigenvalues --- 0.03546 0.04240 0.04791 0.04966 0.05824 Eigenvalues --- 0.06128 0.06249 0.07518 0.08593 0.09552 Eigenvalues --- 0.11371 0.11476 0.11774 0.12057 0.13649 Eigenvalues --- 0.20599 0.22306 0.22736 0.23741 0.26042 Eigenvalues --- 0.26360 0.26470 0.26709 0.27239 0.27332 Eigenvalues --- 0.37783 0.41300 0.52901 0.55785 0.67621 Eigenvalues --- 0.80965 0.97175 Eigenvectors required to have negative eigenvalues: R9 D26 D30 D23 D4 1 -0.35300 0.28397 -0.23925 0.21013 -0.19946 D28 D33 R10 D37 D25 1 -0.17896 -0.17542 -0.17027 0.16854 0.16532 RFO step: Lambda0=1.589788734D-08 Lambda=-7.51265424D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00542007 RMS(Int)= 0.00002991 Iteration 2 RMS(Cart)= 0.00002620 RMS(Int)= 0.00001113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04929 -0.00008 0.00000 -0.00041 -0.00040 2.04889 R2 2.68952 0.00031 0.00000 0.00084 0.00084 2.69037 R3 2.68877 0.00002 0.00000 -0.00094 -0.00093 2.68784 R4 5.64602 0.00003 0.00000 -0.03275 -0.03277 5.61325 R5 2.06961 0.00005 0.00000 0.00003 0.00003 2.06965 R6 2.07371 0.00008 0.00000 0.00020 0.00020 2.07392 R7 2.07357 0.00008 0.00000 0.00024 0.00024 2.07382 R8 2.06925 0.00006 0.00000 -0.00022 -0.00022 2.06904 R9 3.28782 0.00012 0.00000 0.00385 0.00385 3.29167 R10 4.31987 -0.00002 0.00000 0.00735 0.00735 4.32723 R11 4.63488 0.00003 0.00000 0.01665 0.01666 4.65153 R12 4.80565 -0.00002 0.00000 -0.00080 -0.00079 4.80486 R13 2.04915 -0.00001 0.00000 -0.00008 -0.00008 2.04907 R14 2.68904 -0.00004 0.00000 -0.00066 -0.00066 2.68838 R15 2.68951 0.00029 0.00000 0.00082 0.00082 2.69033 R16 2.06972 -0.00003 0.00000 0.00002 0.00002 2.06974 R17 2.07383 -0.00003 0.00000 -0.00022 -0.00022 2.07361 R18 2.07386 0.00007 0.00000 0.00003 0.00003 2.07389 R19 2.06959 0.00005 0.00000 0.00030 0.00030 2.06989 A1 2.08037 -0.00007 0.00000 -0.00108 -0.00109 2.07928 A2 2.08050 -0.00004 0.00000 -0.00002 0.00001 2.08051 A3 2.08559 0.00012 0.00000 -0.00020 -0.00023 2.08536 A4 1.13297 0.00007 0.00000 0.00801 0.00801 1.14098 A5 2.03474 0.00000 0.00000 -0.00071 -0.00071 2.03403 A6 2.04272 -0.00008 0.00000 -0.00128 -0.00128 2.04144 A7 1.91487 -0.00002 0.00000 -0.00006 -0.00006 1.91480 A8 2.04283 -0.00002 0.00000 0.00082 0.00082 2.04365 A9 2.03543 0.00001 0.00000 0.00294 0.00293 2.03837 A10 1.82395 0.00000 0.00000 -0.00472 -0.00472 1.81923 A11 2.30370 0.00001 0.00000 -0.00568 -0.00570 2.29799 A12 1.91474 0.00001 0.00000 0.00010 0.00010 1.91484 A13 1.77462 0.00004 0.00000 0.00119 0.00119 1.77580 A14 1.83680 -0.00005 0.00000 -0.00132 -0.00133 1.83547 A15 2.08004 -0.00006 0.00000 -0.00001 -0.00001 2.08003 A16 2.07964 0.00000 0.00000 -0.00009 -0.00009 2.07955 A17 2.08650 0.00009 0.00000 0.00026 0.00026 2.08676 A18 1.82315 0.00010 0.00000 -0.00174 -0.00174 1.82140 A19 1.77565 0.00002 0.00000 0.00027 0.00027 1.77593 A20 2.03529 -0.00008 0.00000 -0.00011 -0.00009 2.03519 A21 2.04251 -0.00001 0.00000 0.00055 0.00055 2.04306 A22 1.91567 0.00005 0.00000 -0.00119 -0.00121 1.91446 A23 0.73317 0.00003 0.00000 -0.00109 -0.00109 0.73208 A24 1.14661 0.00009 0.00000 -0.00459 -0.00459 1.14201 A25 1.11761 0.00004 0.00000 0.00095 0.00095 1.11856 A26 1.54651 -0.00003 0.00000 0.00587 0.00586 1.55236 A27 2.04269 -0.00010 0.00000 -0.00114 -0.00115 2.04154 A28 2.03520 -0.00007 0.00000 -0.00207 -0.00207 2.03313 A29 1.91448 0.00002 0.00000 0.00025 0.00025 1.91473 D1 -1.94121 -0.00009 0.00000 0.00517 0.00513 -1.93608 D2 0.91128 -0.00004 0.00000 0.00013 0.00009 0.91137 D3 -0.28033 -0.00006 0.00000 -0.00787 -0.00787 -0.28820 D4 -2.59735 0.00007 0.00000 -0.00547 -0.00547 -2.60282 D5 -3.13197 -0.00009 0.00000 -0.00285 -0.00285 -3.13482 D6 0.83419 0.00004 0.00000 -0.00045 -0.00045 0.83374 D7 2.59670 0.00003 0.00000 0.01406 0.01407 2.61076 D8 0.27896 0.00002 0.00000 0.00954 0.00953 0.28849 D9 -1.74011 0.00007 0.00000 0.01283 0.01284 -1.72727 D10 -1.77425 0.00003 0.00000 0.01837 0.01835 -1.75590 D11 -0.83487 0.00005 0.00000 0.00886 0.00886 -0.82601 D12 3.13057 0.00004 0.00000 0.00434 0.00433 3.13490 D13 1.11151 0.00009 0.00000 0.00763 0.00764 1.11915 D14 1.07736 0.00005 0.00000 0.01318 0.01315 1.09051 D15 -0.14209 0.00002 0.00000 0.00173 0.00173 -0.14036 D16 -0.93420 -0.00001 0.00000 -0.00823 -0.00823 -0.94243 D17 1.19858 0.00003 0.00000 -0.00821 -0.00821 1.19037 D18 1.19881 -0.00001 0.00000 -0.00872 -0.00872 1.19009 D19 -2.95159 0.00003 0.00000 -0.00870 -0.00870 -2.96029 D20 -3.08762 0.00000 0.00000 -0.00861 -0.00861 -3.09622 D21 -0.95483 0.00004 0.00000 -0.00859 -0.00859 -0.96342 D22 -1.74053 0.00011 0.00000 0.00375 0.00375 -1.73678 D23 0.27698 0.00005 0.00000 0.00571 0.00571 0.28269 D24 2.59568 0.00003 0.00000 0.00429 0.00429 2.59996 D25 1.10990 0.00022 0.00000 0.00432 0.00432 1.11422 D26 3.12741 0.00016 0.00000 0.00628 0.00628 3.13369 D27 -0.83708 0.00014 0.00000 0.00486 0.00486 -0.83222 D28 -2.59808 0.00014 0.00000 0.00472 0.00472 -2.59336 D29 -0.28120 -0.00002 0.00000 0.00141 0.00141 -0.27978 D30 0.83461 0.00004 0.00000 0.00414 0.00413 0.83874 D31 -3.13169 -0.00012 0.00000 0.00083 0.00083 -3.13087 D32 -1.60745 -0.00006 0.00000 0.00247 0.00246 -1.60499 D33 -2.42099 -0.00006 0.00000 0.00272 0.00274 -2.41825 D34 2.30105 -0.00002 0.00000 0.00305 0.00304 2.30410 D35 1.48751 -0.00002 0.00000 0.00331 0.00333 1.49084 D36 -0.48171 0.00000 0.00000 0.00017 0.00019 -0.48152 D37 1.49218 0.00012 0.00000 -0.00151 -0.00149 1.49069 D38 -2.41985 0.00005 0.00000 -0.00243 -0.00240 -2.42225 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.020903 0.001800 NO RMS Displacement 0.005426 0.001200 NO Predicted change in Energy=-3.762505D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.272985 -0.628456 0.489688 2 1 0 0.450286 -1.433998 1.193401 3 6 0 1.163885 -0.458070 -0.607643 4 1 0 2.131444 -0.966179 -0.535938 5 1 0 1.309684 0.565394 -0.976021 6 6 0 -1.004028 -0.002903 0.458242 7 1 0 -1.035311 1.055066 0.168334 8 1 0 -1.656092 -0.168557 1.322040 9 6 0 -0.930989 -0.590638 -1.978213 10 1 0 -1.114405 0.208926 -2.687302 11 6 0 -1.819834 -0.761746 -0.880692 12 1 0 -2.789934 -0.258349 -0.952002 13 1 0 -1.960233 -1.783758 -0.506704 14 6 0 0.350801 -1.209395 -1.947068 15 1 0 0.384987 -2.269674 -1.665922 16 1 0 0.998210 -1.035955 -2.813406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084226 0.000000 3 C 1.423682 2.169198 0.000000 4 H 2.149380 2.456778 1.095211 0.000000 5 H 2.155997 3.072870 1.097469 1.792953 0.000000 6 C 1.422346 2.168761 2.458278 3.427459 2.780887 7 H 2.156190 3.074606 2.779961 3.822272 2.654868 8 H 2.150734 2.460634 3.429251 4.293450 3.823035 9 C 2.746182 3.560662 2.506897 3.405831 2.713192 10 H 3.566416 4.495255 3.156021 4.067527 2.988605 11 C 2.505114 3.147575 3.011536 3.971554 3.400628 12 H 3.405425 4.060041 3.973808 4.989397 4.181626 13 H 2.704586 2.970403 3.395254 4.172662 4.053533 14 C 2.506257 3.150062 1.737715 2.284980 2.238809 15 H 2.711604 2.979656 2.237978 2.454807 3.060824 16 H 3.406235 4.063639 2.286217 2.544788 2.457096 6 7 8 9 10 6 C 0.000000 7 H 1.097417 0.000000 8 H 1.094886 1.792669 0.000000 9 C 2.507405 2.706823 3.405231 0.000000 10 H 3.154600 2.979407 4.063341 1.084321 0.000000 11 C 1.741875 2.239808 2.287076 1.422629 2.168795 12 H 2.289869 2.461486 2.542622 2.149232 2.457032 13 H 2.239843 3.061059 2.458797 2.155973 3.072657 14 C 3.012756 3.394704 3.974674 1.423663 2.169426 15 H 3.402894 4.054089 4.184330 2.156033 3.071620 16 H 3.972384 4.171133 4.989951 2.148875 2.455356 11 12 13 14 15 11 C 0.000000 12 H 1.095257 0.000000 13 H 1.097309 1.792642 0.000000 14 C 2.459512 3.429119 2.783059 0.000000 15 H 2.784181 3.825602 2.660819 1.097453 0.000000 16 H 3.428111 4.291798 3.825241 1.095336 1.792993 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 0.003443 1.352540 -0.235293 2 1 0 0.005126 1.925124 -1.155995 3 6 0 -1.227822 0.833059 0.255620 4 1 0 -2.142947 1.265351 -0.162897 5 1 0 -1.328402 0.736267 1.344175 6 6 0 1.230452 0.830230 0.259386 7 1 0 1.326441 0.725292 1.347549 8 1 0 2.150484 1.257095 -0.153051 9 6 0 -0.001680 -1.353400 0.233088 10 1 0 -0.001409 -1.934426 1.148598 11 6 0 1.227723 -0.832913 -0.258376 12 1 0 2.144394 -1.266760 0.155241 13 1 0 1.326251 -0.728500 -1.346253 14 6 0 -1.231782 -0.828096 -0.254480 15 1 0 -1.334565 -0.729820 -1.342680 16 1 0 -2.147383 -1.258137 0.165641 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6916747 4.4810506 2.6400879 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7002207006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000415 -0.000064 0.001897 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.897233497299E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0042 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 -0.000333751 -0.000071146 0.000164799 2 1 0.000070863 0.000078434 0.000164839 3 6 -0.000047148 -0.000237526 -0.000579633 4 1 0.000033080 0.000019298 -0.000067901 5 1 0.000016148 -0.000016756 -0.000047796 6 6 0.000075847 0.000121654 0.000046219 7 1 -0.000023165 -0.000048461 0.000003588 8 1 0.000050057 -0.000103312 0.000028544 9 6 -0.000402719 0.000230480 0.000156016 10 1 0.000028724 0.000037386 0.000020247 11 6 -0.000192951 -0.000233738 -0.000714817 12 1 0.000178773 0.000088184 0.000206102 13 1 0.000044408 0.000043896 0.000132968 14 6 0.000371395 0.000144664 0.000353917 15 1 0.000046909 -0.000007311 0.000033126 16 1 0.000083529 -0.000045745 0.000099780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714817 RMS 0.000197929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000735173 RMS 0.000240078 Search for a saddle point. Step number 35 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 18 19 20 21 22 24 25 26 27 28 29 30 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10849 0.00341 0.00686 0.00952 0.01534 Eigenvalues --- 0.01720 0.01762 0.02198 0.02370 0.03227 Eigenvalues --- 0.03549 0.04196 0.04784 0.04930 0.05794 Eigenvalues --- 0.06094 0.06171 0.07329 0.08609 0.09552 Eigenvalues --- 0.11369 0.11455 0.11829 0.12056 0.13656 Eigenvalues --- 0.20576 0.22306 0.22737 0.23745 0.26048 Eigenvalues --- 0.26364 0.26476 0.26718 0.27239 0.27319 Eigenvalues --- 0.37887 0.40842 0.52892 0.55774 0.67724 Eigenvalues --- 0.81022 0.98177 Eigenvectors required to have negative eigenvalues: R9 D26 D30 D23 D28 1 0.35575 -0.26956 0.24205 -0.20755 0.19365 R10 D37 D33 D4 D5 1 0.18531 -0.17964 0.17514 0.17088 -0.16281 RFO step: Lambda0=7.898726009D-06 Lambda=-1.27875824D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00338819 RMS(Int)= 0.00001060 Iteration 2 RMS(Cart)= 0.00001027 RMS(Int)= 0.00000449 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04889 0.00014 0.00000 0.00009 0.00009 2.04898 R2 2.69037 0.00051 0.00000 -0.00027 -0.00027 2.69010 R3 2.68784 -0.00003 0.00000 0.00094 0.00094 2.68879 R4 5.61325 -0.00021 0.00000 0.02314 0.02313 5.63637 R5 2.06965 0.00002 0.00000 0.00005 0.00005 2.06969 R6 2.07392 0.00000 0.00000 0.00008 0.00008 2.07399 R7 2.07382 -0.00010 0.00000 0.00010 0.00010 2.07392 R8 2.06904 0.00005 0.00000 0.00029 0.00029 2.06933 R9 3.29167 -0.00025 0.00000 -0.00376 -0.00375 3.28791 R10 4.32723 -0.00008 0.00000 -0.00505 -0.00505 4.32218 R11 4.65153 0.00000 0.00000 -0.00776 -0.00775 4.64378 R12 4.80486 0.00011 0.00000 -0.00116 -0.00116 4.80370 R13 2.04907 0.00001 0.00000 -0.00005 -0.00005 2.04901 R14 2.68838 -0.00039 0.00000 0.00051 0.00051 2.68889 R15 2.69033 0.00042 0.00000 -0.00025 -0.00025 2.69009 R16 2.06974 -0.00013 0.00000 -0.00016 -0.00017 2.06957 R17 2.07361 0.00002 0.00000 0.00022 0.00022 2.07384 R18 2.07389 0.00002 0.00000 0.00007 0.00007 2.07396 R19 2.06989 -0.00004 0.00000 -0.00015 -0.00015 2.06974 A1 2.07928 0.00018 0.00000 0.00069 0.00068 2.07996 A2 2.08051 0.00010 0.00000 -0.00013 -0.00012 2.08039 A3 2.08536 -0.00029 0.00000 0.00051 0.00050 2.08586 A4 1.14098 -0.00021 0.00000 -0.00594 -0.00594 1.13504 A5 2.03403 0.00011 0.00000 0.00089 0.00088 2.03492 A6 2.04144 0.00005 0.00000 0.00080 0.00080 2.04224 A7 1.91480 -0.00007 0.00000 -0.00047 -0.00047 1.91433 A8 2.04365 0.00013 0.00000 -0.00090 -0.00090 2.04275 A9 2.03837 0.00001 0.00000 -0.00199 -0.00199 2.03638 A10 1.81923 -0.00025 0.00000 0.00312 0.00312 1.82235 A11 2.29799 -0.00028 0.00000 0.00372 0.00372 2.30171 A12 1.91484 -0.00001 0.00000 -0.00023 -0.00023 1.91461 A13 1.77580 -0.00007 0.00000 0.00033 0.00033 1.77613 A14 1.83547 0.00017 0.00000 0.00054 0.00054 1.83602 A15 2.08003 0.00036 0.00000 0.00024 0.00024 2.08027 A16 2.07955 0.00027 0.00000 0.00033 0.00033 2.07988 A17 2.08676 -0.00072 0.00000 -0.00073 -0.00073 2.08603 A18 1.82140 -0.00063 0.00000 0.00077 0.00076 1.82217 A19 1.77593 0.00006 0.00000 0.00093 0.00093 1.77686 A20 2.03519 0.00048 0.00000 0.00015 0.00016 2.03535 A21 2.04306 0.00015 0.00000 -0.00016 -0.00016 2.04289 A22 1.91446 -0.00031 0.00000 -0.00052 -0.00053 1.91393 A23 0.73208 -0.00002 0.00000 0.00068 0.00067 0.73275 A24 1.14201 -0.00019 0.00000 0.00205 0.00205 1.14406 A25 1.11856 -0.00002 0.00000 -0.00061 -0.00061 1.11796 A26 1.55236 -0.00002 0.00000 -0.00451 -0.00452 1.54785 A27 2.04154 0.00003 0.00000 0.00068 0.00068 2.04222 A28 2.03313 0.00020 0.00000 0.00155 0.00155 2.03468 A29 1.91473 -0.00009 0.00000 -0.00035 -0.00035 1.91437 D1 -1.93608 0.00038 0.00000 -0.00324 -0.00326 -1.93934 D2 0.91137 0.00026 0.00000 0.00086 0.00084 0.91221 D3 -0.28820 0.00000 0.00000 0.00702 0.00702 -0.28118 D4 -2.60282 -0.00007 0.00000 0.00583 0.00583 -2.59699 D5 -3.13482 0.00005 0.00000 0.00302 0.00301 -3.13180 D6 0.83374 -0.00002 0.00000 0.00183 0.00183 0.83557 D7 2.61076 -0.00009 0.00000 -0.01156 -0.01156 2.59920 D8 0.28849 -0.00024 0.00000 -0.00781 -0.00781 0.28067 D9 -1.72727 -0.00028 0.00000 -0.00956 -0.00956 -1.73683 D10 -1.75590 -0.00011 0.00000 -0.01207 -0.01208 -1.76798 D11 -0.82601 -0.00013 0.00000 -0.00742 -0.00742 -0.83343 D12 3.13490 -0.00028 0.00000 -0.00367 -0.00367 3.13123 D13 1.11915 -0.00032 0.00000 -0.00542 -0.00542 1.11372 D14 1.09051 -0.00014 0.00000 -0.00793 -0.00794 1.08257 D15 -0.14036 -0.00005 0.00000 -0.00297 -0.00297 -0.14333 D16 -0.94243 0.00005 0.00000 0.00388 0.00388 -0.93855 D17 1.19037 -0.00001 0.00000 0.00442 0.00442 1.19479 D18 1.19009 0.00006 0.00000 0.00429 0.00429 1.19438 D19 -2.96029 0.00000 0.00000 0.00483 0.00483 -2.95546 D20 -3.09622 0.00008 0.00000 0.00436 0.00436 -3.09187 D21 -0.96342 0.00002 0.00000 0.00490 0.00490 -0.95853 D22 -1.73678 -0.00013 0.00000 0.00026 0.00026 -1.73652 D23 0.28269 -0.00011 0.00000 -0.00044 -0.00044 0.28225 D24 2.59996 0.00013 0.00000 -0.00129 -0.00130 2.59867 D25 1.11422 -0.00043 0.00000 -0.00028 -0.00027 1.11394 D26 3.13369 -0.00041 0.00000 -0.00098 -0.00098 3.13271 D27 -0.83222 -0.00017 0.00000 -0.00183 -0.00183 -0.83405 D28 -2.59336 -0.00020 0.00000 -0.00402 -0.00402 -2.59738 D29 -0.27978 -0.00008 0.00000 -0.00202 -0.00202 -0.28180 D30 0.83874 0.00008 0.00000 -0.00346 -0.00346 0.83528 D31 -3.13087 0.00021 0.00000 -0.00146 -0.00146 -3.13233 D32 -1.60499 0.00051 0.00000 -0.00127 -0.00128 -1.60627 D33 -2.41825 0.00049 0.00000 -0.00165 -0.00165 -2.41990 D34 2.30410 0.00012 0.00000 -0.00062 -0.00062 2.30348 D35 1.49084 0.00010 0.00000 -0.00100 -0.00099 1.48985 D36 -0.48152 -0.00009 0.00000 0.00064 0.00064 -0.48088 D37 1.49069 -0.00074 0.00000 0.00209 0.00209 1.49278 D38 -2.42225 -0.00018 0.00000 0.00158 0.00158 -2.42067 Item Value Threshold Converged? Maximum Force 0.000735 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.012847 0.001800 NO RMS Displacement 0.003388 0.001200 NO Predicted change in Energy=-2.454255D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.274072 -0.627535 0.489686 2 1 0 0.455548 -1.428084 1.198092 3 6 0 1.163898 -0.457707 -0.608416 4 1 0 2.132060 -0.964882 -0.537888 5 1 0 1.308523 0.565089 -0.979225 6 6 0 -1.005342 -0.005792 0.457691 7 1 0 -1.038396 1.053288 0.171859 8 1 0 -1.656078 -0.175355 1.321930 9 6 0 -0.930425 -0.589513 -1.978921 10 1 0 -1.111740 0.211306 -2.687088 11 6 0 -1.820142 -0.760320 -0.881713 12 1 0 -2.788973 -0.254573 -0.952290 13 1 0 -1.963642 -1.782881 -0.510062 14 6 0 0.349993 -1.210766 -1.946994 15 1 0 0.382900 -2.270483 -1.663434 16 1 0 0.999201 -1.040084 -2.812433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084274 0.000000 3 C 1.423538 2.169530 0.000000 4 H 2.149845 2.457412 1.095235 0.000000 5 H 2.156419 3.072623 1.097510 1.792709 0.000000 6 C 1.422845 2.169172 2.458945 3.428458 2.782913 7 H 2.156096 3.072820 2.782450 3.824728 2.659203 8 H 2.150017 2.458379 3.429026 4.293281 3.825236 9 C 2.747049 3.566165 2.506361 3.405333 2.710237 10 H 3.565954 4.498735 3.153884 4.065061 2.983225 11 C 2.506810 3.154403 3.011770 3.972400 3.399229 12 H 3.405971 4.065487 3.972997 4.989272 4.178762 13 H 2.709554 2.982641 3.398126 4.176682 4.054644 14 C 2.506658 3.154352 1.738198 2.285126 2.238084 15 H 2.710544 2.983830 2.238119 2.455811 3.060292 16 H 3.405877 4.065761 2.285603 2.542160 2.456199 6 7 8 9 10 6 C 0.000000 7 H 1.097470 0.000000 8 H 1.095042 1.792695 0.000000 9 C 2.506675 2.708562 3.404955 0.000000 10 H 3.154059 2.981257 4.064239 1.084292 0.000000 11 C 1.739889 2.238373 2.285857 1.422897 2.169163 12 H 2.287198 2.457383 2.542008 2.149502 2.457576 13 H 2.238957 3.060220 2.456609 2.156203 3.072778 14 C 3.011878 3.397514 3.972690 1.423533 2.169492 15 H 3.399296 4.054113 4.178443 2.156389 3.072637 16 H 3.972614 4.176123 4.989110 2.149700 2.457186 11 12 13 14 15 11 C 0.000000 12 H 1.095169 0.000000 13 H 1.097428 1.792334 0.000000 14 C 2.459108 3.428827 2.782983 0.000000 15 H 2.782997 3.824971 2.659752 1.097492 0.000000 16 H 3.428504 4.292718 3.825062 1.095257 1.792737 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 0.000013 1.353644 -0.233566 2 1 0 -0.000098 1.933532 -1.149743 3 6 0 -1.229740 0.830142 0.256448 4 1 0 -2.146564 1.260203 -0.160709 5 1 0 -1.330385 0.729775 1.344715 6 6 0 1.229205 0.831375 0.257158 7 1 0 1.328818 0.728946 1.345288 8 1 0 2.146717 1.260730 -0.158707 9 6 0 0.000513 -1.353387 0.233620 10 1 0 0.000636 -1.932951 1.150023 11 6 0 1.229603 -0.830767 -0.257137 12 1 0 2.146735 -1.261398 0.158581 13 1 0 1.329664 -0.729108 -1.345255 14 6 0 -1.229504 -0.830639 -0.256519 15 1 0 -1.330088 -0.730361 -1.344781 16 1 0 -2.145982 -1.261576 0.160554 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6916579 4.4811824 2.6394892 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6972493522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000200 0.000045 -0.000995 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.897214071788E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 1.0042 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 -0.000054980 -0.000065759 0.000006612 2 1 -0.000007793 -0.000017384 -0.000017211 3 6 -0.000041731 -0.000089045 -0.000227343 4 1 -0.000006610 0.000016625 0.000019932 5 1 -0.000028313 -0.000021902 -0.000004363 6 6 -0.000005320 0.000130965 0.000017020 7 1 -0.000020428 -0.000027606 -0.000029193 8 1 0.000028182 -0.000030857 0.000050756 9 6 -0.000013560 0.000046659 0.000029802 10 1 0.000011514 0.000008722 0.000011283 11 6 -0.000113548 -0.000150341 -0.000224626 12 1 0.000053767 0.000070975 0.000068892 13 1 0.000080150 0.000028721 0.000076027 14 6 0.000117320 0.000081124 0.000163555 15 1 0.000000437 0.000022879 0.000023642 16 1 0.000000913 -0.000003776 0.000035216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227343 RMS 0.000073587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347196 RMS 0.000101378 Search for a saddle point. Step number 36 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 18 19 20 21 22 23 24 25 26 27 28 29 30 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09596 0.00328 0.00668 0.01003 0.01315 Eigenvalues --- 0.01729 0.01881 0.02194 0.02391 0.03233 Eigenvalues --- 0.03682 0.04233 0.04786 0.04901 0.05596 Eigenvalues --- 0.06015 0.06200 0.07224 0.08642 0.09494 Eigenvalues --- 0.11333 0.11487 0.11884 0.12088 0.13687 Eigenvalues --- 0.20582 0.22299 0.22729 0.23748 0.26030 Eigenvalues --- 0.26362 0.26475 0.26713 0.27239 0.27307 Eigenvalues --- 0.37877 0.40429 0.52847 0.55383 0.67725 Eigenvalues --- 0.81098 0.98865 Eigenvectors required to have negative eigenvalues: R9 D30 D4 D26 R10 1 0.36031 0.23389 0.22325 -0.21307 0.20733 D8 D28 D6 D37 D5 1 -0.17477 0.17222 0.17066 -0.16320 -0.16030 RFO step: Lambda0=1.482739433D-06 Lambda=-1.51066584D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072983 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04898 0.00006 0.00000 0.00001 0.00001 2.04899 R2 2.69010 0.00010 0.00000 -0.00060 -0.00060 2.68949 R3 2.68879 0.00003 0.00000 0.00063 0.00063 2.68941 R4 5.63637 -0.00015 0.00000 -0.00186 -0.00186 5.63452 R5 2.06969 -0.00001 0.00000 -0.00013 -0.00013 2.06956 R6 2.07399 -0.00002 0.00000 -0.00016 -0.00016 2.07383 R7 2.07392 -0.00004 0.00000 -0.00005 -0.00005 2.07387 R8 2.06933 0.00004 0.00000 0.00021 0.00021 2.06954 R9 3.28791 -0.00013 0.00000 -0.00179 -0.00179 3.28613 R10 4.32218 -0.00004 0.00000 -0.00252 -0.00252 4.31965 R11 4.64378 -0.00001 0.00000 -0.00237 -0.00237 4.64141 R12 4.80370 0.00007 0.00000 -0.00012 -0.00012 4.80357 R13 2.04901 0.00000 0.00000 -0.00005 -0.00005 2.04896 R14 2.68889 -0.00011 0.00000 0.00056 0.00056 2.68945 R15 2.69009 0.00007 0.00000 -0.00059 -0.00059 2.68949 R16 2.06957 -0.00001 0.00000 -0.00005 -0.00005 2.06952 R17 2.07384 0.00000 0.00000 0.00007 0.00007 2.07391 R18 2.07396 -0.00002 0.00000 -0.00013 -0.00013 2.07383 R19 2.06974 -0.00003 0.00000 -0.00018 -0.00018 2.06956 A1 2.07996 0.00006 0.00000 0.00043 0.00043 2.08039 A2 2.08039 0.00007 0.00000 -0.00027 -0.00027 2.08012 A3 2.08586 -0.00013 0.00000 -0.00013 -0.00013 2.08573 A4 1.13504 -0.00009 0.00000 0.00029 0.00029 1.13533 A5 2.03492 -0.00002 0.00000 0.00037 0.00037 2.03529 A6 2.04224 -0.00001 0.00000 0.00050 0.00049 2.04274 A7 1.91433 0.00001 0.00000 0.00043 0.00043 1.91476 A8 2.04275 0.00006 0.00000 -0.00009 -0.00009 2.04266 A9 2.03638 0.00001 0.00000 -0.00102 -0.00102 2.03536 A10 1.82235 -0.00014 0.00000 0.00006 0.00006 1.82241 A11 2.30171 -0.00015 0.00000 0.00042 0.00042 2.30213 A12 1.91461 -0.00001 0.00000 0.00006 0.00006 1.91467 A13 1.77613 -0.00002 0.00000 0.00042 0.00042 1.77655 A14 1.83602 0.00008 0.00000 0.00096 0.00096 1.83697 A15 2.08027 0.00015 0.00000 -0.00003 -0.00003 2.08025 A16 2.07988 0.00011 0.00000 0.00036 0.00036 2.08024 A17 2.08603 -0.00030 0.00000 -0.00030 -0.00030 2.08573 A18 1.82217 -0.00027 0.00000 0.00037 0.00037 1.82254 A19 1.77686 0.00004 0.00000 -0.00014 -0.00014 1.77672 A20 2.03535 0.00021 0.00000 -0.00005 -0.00005 2.03530 A21 2.04289 0.00005 0.00000 -0.00023 -0.00023 2.04266 A22 1.91393 -0.00011 0.00000 0.00055 0.00055 1.91448 A23 0.73275 -0.00001 0.00000 0.00023 0.00023 0.73298 A24 1.14406 -0.00008 0.00000 0.00058 0.00058 1.14464 A25 1.11796 -0.00001 0.00000 0.00006 0.00006 1.11802 A26 1.54785 0.00000 0.00000 0.00019 0.00019 1.54804 A27 2.04222 0.00000 0.00000 0.00044 0.00044 2.04267 A28 2.03468 0.00004 0.00000 0.00055 0.00055 2.03523 A29 1.91437 0.00000 0.00000 0.00040 0.00040 1.91477 D1 -1.93934 0.00017 0.00000 -0.00065 -0.00065 -1.93999 D2 0.91221 0.00012 0.00000 -0.00053 -0.00053 0.91168 D3 -0.28118 -0.00003 0.00000 -0.00039 -0.00039 -0.28157 D4 -2.59699 -0.00003 0.00000 -0.00208 -0.00208 -2.59907 D5 -3.13180 -0.00002 0.00000 -0.00049 -0.00049 -3.13230 D6 0.83557 -0.00001 0.00000 -0.00218 -0.00218 0.83339 D7 2.59920 -0.00002 0.00000 -0.00016 -0.00016 2.59905 D8 0.28067 -0.00009 0.00000 0.00104 0.00104 0.28171 D9 -1.73683 -0.00011 0.00000 0.00035 0.00035 -1.73648 D10 -1.76798 -0.00004 0.00000 0.00003 0.00003 -1.76795 D11 -0.83343 -0.00003 0.00000 0.00006 0.00006 -0.83337 D12 3.13123 -0.00010 0.00000 0.00125 0.00125 3.13248 D13 1.11372 -0.00012 0.00000 0.00057 0.00057 1.11429 D14 1.08257 -0.00005 0.00000 0.00024 0.00024 1.08282 D15 -0.14333 0.00000 0.00000 0.00001 0.00001 -0.14332 D16 -0.93855 0.00003 0.00000 0.00030 0.00030 -0.93825 D17 1.19479 -0.00001 0.00000 0.00014 0.00014 1.19493 D18 1.19438 0.00003 0.00000 0.00041 0.00041 1.19479 D19 -2.95546 -0.00001 0.00000 0.00024 0.00024 -2.95522 D20 -3.09187 0.00004 0.00000 0.00098 0.00098 -3.09089 D21 -0.95853 0.00000 0.00000 0.00081 0.00081 -0.95772 D22 -1.73652 -0.00006 0.00000 -0.00002 -0.00002 -1.73655 D23 0.28225 -0.00006 0.00000 -0.00054 -0.00054 0.28171 D24 2.59867 0.00005 0.00000 0.00001 0.00001 2.59868 D25 1.11394 -0.00019 0.00000 0.00017 0.00017 1.11411 D26 3.13271 -0.00019 0.00000 -0.00034 -0.00034 3.13237 D27 -0.83405 -0.00008 0.00000 0.00021 0.00021 -0.83385 D28 -2.59738 -0.00009 0.00000 -0.00138 -0.00138 -2.59876 D29 -0.28180 -0.00005 0.00000 0.00041 0.00041 -0.28139 D30 0.83528 0.00003 0.00000 -0.00151 -0.00151 0.83377 D31 -3.13233 0.00007 0.00000 0.00028 0.00028 -3.13205 D32 -1.60627 0.00023 0.00000 -0.00014 -0.00014 -1.60641 D33 -2.41990 0.00021 0.00000 -0.00025 -0.00025 -2.42014 D34 2.30348 0.00006 0.00000 -0.00033 -0.00033 2.30315 D35 1.48985 0.00005 0.00000 -0.00044 -0.00044 1.48942 D36 -0.48088 -0.00007 0.00000 -0.00026 -0.00026 -0.48114 D37 1.49278 -0.00035 0.00000 -0.00001 -0.00001 1.49277 D38 -2.42067 -0.00010 0.00000 0.00027 0.00027 -2.42039 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.002445 0.001800 NO RMS Displacement 0.000730 0.001200 YES Predicted change in Energy=-1.393959D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.274054 -0.627974 0.489283 2 1 0 0.455130 -1.428885 1.197389 3 6 0 1.163937 -0.457179 -0.608208 4 1 0 2.132380 -0.963710 -0.537995 5 1 0 1.307229 0.565406 -0.979861 6 6 0 -1.005695 -0.006161 0.457288 7 1 0 -1.038633 1.053091 0.172186 8 1 0 -1.655537 -0.176085 1.322272 9 6 0 -0.930111 -0.589403 -1.979199 10 1 0 -1.111313 0.211413 -2.687356 11 6 0 -1.819933 -0.759948 -0.881648 12 1 0 -2.788396 -0.253512 -0.951954 13 1 0 -1.963495 -1.782570 -0.510079 14 6 0 0.349681 -1.211218 -1.947118 15 1 0 0.382612 -2.270487 -1.662156 16 1 0 0.999546 -1.041068 -2.812050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084278 0.000000 3 C 1.423218 2.169515 0.000000 4 H 2.149744 2.457867 1.095165 0.000000 5 H 2.156384 3.073057 1.097424 1.792851 0.000000 6 C 1.423177 2.169309 2.458862 3.428557 2.782392 7 H 2.156310 3.072876 2.782309 3.824548 2.658593 8 H 2.149743 2.457645 3.428585 4.292932 3.824605 9 C 2.746799 3.565716 2.506419 3.405294 2.708865 10 H 3.565788 4.498395 3.153829 4.064752 2.981643 11 C 2.506321 3.153693 3.011630 3.972455 3.397845 12 H 3.405288 4.064682 3.972478 4.988966 4.176787 13 H 2.708956 2.981659 3.398106 4.177021 4.053557 14 C 2.506381 3.153795 1.739042 2.285805 2.238052 15 H 2.708934 2.981702 2.238160 2.456236 3.059858 16 H 3.405259 4.064774 2.285798 2.541775 2.456083 6 7 8 9 10 6 C 0.000000 7 H 1.097444 0.000000 8 H 1.095155 1.792802 0.000000 9 C 2.506462 2.708878 3.405405 0.000000 10 H 3.153931 2.981726 4.064905 1.084263 0.000000 11 C 1.738944 2.237880 2.285866 1.423196 2.169393 12 H 2.285863 2.456130 2.541942 2.149716 2.457719 13 H 2.238037 3.059711 2.456246 2.156349 3.072900 14 C 3.011707 3.397935 3.972570 1.423219 2.169409 15 H 3.398030 4.053506 4.177005 2.156339 3.072893 16 H 3.972480 4.176762 4.989016 2.149702 2.457638 11 12 13 14 15 11 C 0.000000 12 H 1.095145 0.000000 13 H 1.097465 1.792689 0.000000 14 C 2.458881 3.428568 2.782501 0.000000 15 H 2.782467 3.824639 2.658864 1.097424 0.000000 16 H 3.428548 4.292867 3.824723 1.095163 1.792857 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 0.000246 1.353346 -0.233719 2 1 0 0.000463 1.932855 -1.150141 3 6 0 -1.229277 0.830886 0.257054 4 1 0 -2.146235 1.261252 -0.159309 5 1 0 -1.329166 0.729021 1.345165 6 6 0 1.229585 0.830470 0.256952 7 1 0 1.329427 0.728581 1.345085 8 1 0 2.146697 1.260592 -0.159301 9 6 0 -0.000260 -1.353400 0.233642 10 1 0 -0.000408 -1.933027 1.149972 11 6 0 1.229280 -0.830821 -0.256896 12 1 0 2.146197 -1.261293 0.159395 13 1 0 1.329364 -0.729160 -1.345049 14 6 0 -1.229601 -0.830430 -0.257045 15 1 0 -1.329500 -0.728669 -1.345164 16 1 0 -2.146669 -1.260461 0.159418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6923531 4.4814724 2.6399949 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7027538306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000046 -0.000007 0.000177 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.897213559269E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0042 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 0.000037538 0.000005750 0.000007691 2 1 0.000007466 -0.000005543 -0.000022241 3 6 -0.000006497 -0.000041140 -0.000010951 4 1 -0.000003818 0.000004777 -0.000002551 5 1 -0.000002880 0.000002121 0.000004098 6 6 -0.000056811 0.000026853 -0.000034553 7 1 0.000004153 0.000006051 0.000006028 8 1 -0.000003393 -0.000007014 -0.000006664 9 6 0.000019562 -0.000010718 -0.000007277 10 1 0.000007565 0.000009083 0.000011349 11 6 -0.000035134 -0.000031760 0.000037982 12 1 -0.000000828 0.000017517 0.000005472 13 1 0.000015212 0.000006286 -0.000000151 14 6 0.000011293 0.000022336 -0.000000795 15 1 0.000003995 0.000002628 0.000009008 16 1 0.000002577 -0.000007227 0.000003554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056811 RMS 0.000017833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049466 RMS 0.000013703 Search for a saddle point. Step number 37 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 18 19 20 21 22 23 24 25 26 27 28 29 30 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09121 0.00331 0.00675 0.00995 0.01174 Eigenvalues --- 0.01748 0.02038 0.02183 0.02388 0.03241 Eigenvalues --- 0.03737 0.04177 0.04773 0.04889 0.05398 Eigenvalues --- 0.06033 0.06310 0.07187 0.08639 0.09509 Eigenvalues --- 0.11282 0.11443 0.11921 0.12142 0.13710 Eigenvalues --- 0.20591 0.22297 0.22731 0.23753 0.26023 Eigenvalues --- 0.26363 0.26475 0.26707 0.27238 0.27296 Eigenvalues --- 0.37962 0.40277 0.52789 0.55129 0.67748 Eigenvalues --- 0.81171 1.00077 Eigenvectors required to have negative eigenvalues: R9 D30 D4 R10 D26 1 0.36476 0.23114 0.22944 0.20199 -0.20055 D28 D8 D6 A20 D5 1 0.17575 -0.17392 0.17375 0.15962 -0.15926 RFO step: Lambda0=1.175202026D-09 Lambda=-7.20430206D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013272 RMS(Int)= 0.00000002 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 2.04899 0.00000 0.00000 -0.00003 -0.00003 2.04896 R2 2.68949 -0.00001 0.00000 -0.00006 -0.00006 2.68943 R3 2.68941 0.00005 0.00000 0.00012 0.00012 2.68953 R4 5.63452 -0.00002 0.00000 -0.00064 -0.00064 5.63388 R5 2.06956 -0.00001 0.00000 -0.00004 -0.00004 2.06952 R6 2.07383 0.00000 0.00000 0.00001 0.00001 2.07384 R7 2.07387 0.00000 0.00000 -0.00002 -0.00002 2.07385 R8 2.06954 0.00001 0.00000 0.00001 0.00001 2.06955 R9 3.28613 -0.00003 0.00000 -0.00014 -0.00014 3.28599 R10 4.31965 -0.00001 0.00000 -0.00037 -0.00037 4.31928 R11 4.64141 0.00000 0.00000 0.00000 0.00000 4.64141 R12 4.80357 0.00000 0.00000 -0.00064 -0.00064 4.80294 R13 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R14 2.68945 0.00002 0.00000 0.00007 0.00007 2.68952 R15 2.68949 0.00001 0.00000 -0.00004 -0.00004 2.68945 R16 2.06952 0.00002 0.00000 0.00004 0.00004 2.06956 R17 2.07391 -0.00001 0.00000 -0.00001 -0.00001 2.07390 R18 2.07383 0.00000 0.00000 0.00001 0.00001 2.07384 R19 2.06956 0.00000 0.00000 -0.00003 -0.00003 2.06953 A1 2.08039 -0.00001 0.00000 -0.00011 -0.00011 2.08028 A2 2.08012 0.00001 0.00000 0.00007 0.00007 2.08019 A3 2.08573 0.00000 0.00000 0.00000 0.00000 2.08573 A4 1.13533 -0.00001 0.00000 0.00012 0.00012 1.13546 A5 2.03529 0.00001 0.00000 0.00007 0.00007 2.03536 A6 2.04274 -0.00001 0.00000 -0.00010 -0.00010 2.04264 A7 1.91476 0.00000 0.00000 -0.00003 -0.00003 1.91473 A8 2.04266 0.00001 0.00000 -0.00005 -0.00005 2.04261 A9 2.03536 0.00000 0.00000 -0.00006 -0.00006 2.03529 A10 1.82241 -0.00002 0.00000 0.00001 0.00001 1.82241 A11 2.30213 -0.00002 0.00000 0.00009 0.00009 2.30222 A12 1.91467 0.00000 0.00000 0.00006 0.00006 1.91473 A13 1.77655 0.00001 0.00000 0.00025 0.00025 1.77681 A14 1.83697 0.00000 0.00000 -0.00019 -0.00019 1.83679 A15 2.08025 0.00001 0.00000 -0.00007 -0.00007 2.08018 A16 2.08024 0.00000 0.00000 -0.00006 -0.00006 2.08018 A17 2.08573 -0.00001 0.00000 0.00005 0.00005 2.08578 A18 1.82254 -0.00003 0.00000 -0.00016 -0.00016 1.82238 A19 1.77672 0.00001 0.00000 -0.00005 -0.00005 1.77667 A20 2.03530 0.00002 0.00000 0.00008 0.00008 2.03538 A21 2.04266 0.00000 0.00000 -0.00003 -0.00003 2.04263 A22 1.91448 0.00000 0.00000 0.00025 0.00025 1.91473 A23 0.73298 0.00000 0.00000 0.00007 0.00007 0.73305 A24 1.14464 -0.00001 0.00000 0.00013 0.00013 1.14476 A25 1.11802 -0.00001 0.00000 0.00008 0.00008 1.11810 A26 1.54804 0.00000 0.00000 0.00019 0.00019 1.54822 A27 2.04267 0.00000 0.00000 -0.00001 -0.00001 2.04266 A28 2.03523 0.00001 0.00000 0.00011 0.00011 2.03534 A29 1.91477 0.00000 0.00000 -0.00005 -0.00005 1.91473 D1 -1.93999 0.00002 0.00000 0.00007 0.00007 -1.93991 D2 0.91168 0.00001 0.00000 -0.00009 -0.00009 0.91159 D3 -0.28157 0.00000 0.00000 -0.00018 -0.00018 -0.28175 D4 -2.59907 0.00000 0.00000 -0.00010 -0.00010 -2.59917 D5 -3.13230 0.00000 0.00000 -0.00003 -0.00003 -3.13232 D6 0.83339 0.00000 0.00000 0.00006 0.00006 0.83345 D7 2.59905 0.00000 0.00000 0.00001 0.00001 2.59905 D8 0.28171 -0.00001 0.00000 0.00004 0.00004 0.28175 D9 -1.73648 0.00000 0.00000 0.00030 0.00030 -1.73618 D10 -1.76795 0.00000 0.00000 0.00031 0.00031 -1.76765 D11 -0.83337 -0.00001 0.00000 -0.00018 -0.00018 -0.83355 D12 3.13248 -0.00002 0.00000 -0.00015 -0.00015 3.13233 D13 1.11429 -0.00001 0.00000 0.00011 0.00011 1.11440 D14 1.08282 -0.00001 0.00000 0.00012 0.00012 1.08294 D15 -0.14332 0.00000 0.00000 0.00004 0.00004 -0.14328 D16 -0.93825 0.00000 0.00000 -0.00010 -0.00010 -0.93835 D17 1.19493 -0.00001 0.00000 -0.00022 -0.00022 1.19470 D18 1.19479 0.00001 0.00000 -0.00005 -0.00005 1.19474 D19 -2.95522 0.00000 0.00000 -0.00017 -0.00017 -2.95539 D20 -3.09089 0.00001 0.00000 0.00006 0.00006 -3.09083 D21 -0.95772 0.00000 0.00000 -0.00007 -0.00007 -0.95778 D22 -1.73655 0.00000 0.00000 0.00043 0.00043 -1.73611 D23 0.28171 -0.00001 0.00000 0.00015 0.00015 0.28186 D24 2.59868 0.00001 0.00000 0.00061 0.00061 2.59929 D25 1.11411 -0.00002 0.00000 0.00012 0.00012 1.11424 D26 3.13237 -0.00002 0.00000 -0.00017 -0.00017 3.13220 D27 -0.83385 -0.00001 0.00000 0.00030 0.00030 -0.83355 D28 -2.59876 -0.00002 0.00000 -0.00045 -0.00045 -2.59921 D29 -0.28139 -0.00001 0.00000 -0.00041 -0.00041 -0.28181 D30 0.83377 0.00000 0.00000 -0.00014 -0.00014 0.83363 D31 -3.13205 0.00001 0.00000 -0.00010 -0.00010 -3.13215 D32 -1.60641 0.00003 0.00000 0.00022 0.00022 -1.60619 D33 -2.42014 0.00003 0.00000 0.00018 0.00018 -2.41996 D34 2.30315 0.00001 0.00000 -0.00010 -0.00010 2.30306 D35 1.48942 0.00001 0.00000 -0.00014 -0.00014 1.48928 D36 -0.48114 -0.00002 0.00000 0.00001 0.00001 -0.48113 D37 1.49277 -0.00005 0.00000 -0.00023 -0.00023 1.49254 D38 -2.42039 -0.00002 0.00000 0.00014 0.00014 -2.42026 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000529 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-3.543336D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0843 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4232 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4232 -DE/DX = 0.0 ! ! R4 R(2,13) 2.9817 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0952 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0974 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0974 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0952 -DE/DX = 0.0 ! ! R9 R(6,11) 1.7389 -DE/DX = 0.0 ! ! R10 R(6,12) 2.2859 -DE/DX = 0.0 ! ! R11 R(7,12) 2.4561 -DE/DX = 0.0 ! ! R12 R(8,12) 2.5419 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0843 -DE/DX = 0.0 ! ! R14 R(9,11) 1.4232 -DE/DX = 0.0 ! ! R15 R(9,14) 1.4232 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0951 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0975 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0974 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0952 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.1977 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.1821 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.5036 -DE/DX = 0.0 ! ! A4 A(1,2,13) 65.0498 -DE/DX = 0.0 ! ! A5 A(1,3,4) 116.6135 -DE/DX = 0.0 ! ! A6 A(1,3,5) 117.0402 -DE/DX = 0.0 ! ! A7 A(4,3,5) 109.7078 -DE/DX = 0.0 ! ! A8 A(1,6,7) 117.0355 -DE/DX = 0.0 ! ! A9 A(1,6,8) 116.6173 -DE/DX = 0.0 ! ! A10 A(1,6,11) 104.4163 -DE/DX = 0.0 ! ! A11 A(1,6,12) 131.9026 -DE/DX = 0.0 ! ! A12 A(7,6,8) 109.7026 -DE/DX = 0.0 ! ! A13 A(7,6,11) 101.7889 -DE/DX = 0.0 ! ! A14 A(8,6,11) 105.2508 -DE/DX = 0.0 ! ! A15 A(10,9,11) 119.1894 -DE/DX = 0.0 ! ! A16 A(10,9,14) 119.1889 -DE/DX = 0.0 ! ! A17 A(11,9,14) 119.5038 -DE/DX = 0.0 ! ! A18 A(6,11,9) 104.4238 -DE/DX = 0.0 ! ! A19 A(6,11,13) 101.7988 -DE/DX = 0.0 ! ! A20 A(9,11,12) 116.6142 -DE/DX = 0.0 ! ! A21 A(9,11,13) 117.0359 -DE/DX = 0.0 ! ! A22 A(12,11,13) 109.6915 -DE/DX = 0.0 ! ! A23 A(7,12,8) 41.9966 -DE/DX = 0.0 ! ! A24 A(7,12,11) 65.5829 -DE/DX = 0.0 ! ! A25 A(8,12,11) 64.0577 -DE/DX = 0.0 ! ! A26 A(2,13,11) 88.696 -DE/DX = 0.0 ! ! A27 A(9,14,15) 117.0362 -DE/DX = 0.0 ! ! A28 A(9,14,16) 116.6099 -DE/DX = 0.0 ! ! A29 A(15,14,16) 109.7084 -DE/DX = 0.0 ! ! D1 D(3,1,2,13) -111.153 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 52.2355 -DE/DX = 0.0 ! ! D3 D(2,1,3,4) -16.1329 -DE/DX = 0.0 ! ! D4 D(2,1,3,5) -148.9157 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -179.4674 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) 47.7498 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 148.9144 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 16.1408 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -99.4928 -DE/DX = 0.0 ! ! D10 D(2,1,6,12) -101.2963 -DE/DX = 0.0 ! ! D11 D(3,1,6,7) -47.7486 -DE/DX = 0.0 ! ! D12 D(3,1,6,8) 179.4779 -DE/DX = 0.0 ! ! D13 D(3,1,6,11) 63.8443 -DE/DX = 0.0 ! ! D14 D(3,1,6,12) 62.0408 -DE/DX = 0.0 ! ! D15 D(1,2,13,11) -8.2118 -DE/DX = 0.0 ! ! D16 D(1,6,11,9) -53.7577 -DE/DX = 0.0 ! ! D17 D(1,6,11,13) 68.4642 -DE/DX = 0.0 ! ! D18 D(7,6,11,9) 68.4564 -DE/DX = 0.0 ! ! D19 D(7,6,11,13) -169.3217 -DE/DX = 0.0 ! ! D20 D(8,6,11,9) -177.095 -DE/DX = 0.0 ! ! D21 D(8,6,11,13) -54.8731 -DE/DX = 0.0 ! ! D22 D(10,9,11,6) -99.4967 -DE/DX = 0.0 ! ! D23 D(10,9,11,12) 16.1408 -DE/DX = 0.0 ! ! D24 D(10,9,11,13) 148.8933 -DE/DX = 0.0 ! ! D25 D(14,9,11,6) 63.8341 -DE/DX = 0.0 ! ! D26 D(14,9,11,12) 179.4716 -DE/DX = 0.0 ! ! D27 D(14,9,11,13) -47.7759 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -148.8977 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -16.1226 -DE/DX = 0.0 ! ! D30 D(11,9,14,15) 47.7714 -DE/DX = 0.0 ! ! D31 D(11,9,14,16) -179.4535 -DE/DX = 0.0 ! ! D32 D(9,11,12,7) -92.0403 -DE/DX = 0.0 ! ! D33 D(9,11,12,8) -138.664 -DE/DX = 0.0 ! ! D34 D(13,11,12,7) 131.961 -DE/DX = 0.0 ! ! D35 D(13,11,12,8) 85.3373 -DE/DX = 0.0 ! ! D36 D(6,11,13,2) -27.5674 -DE/DX = 0.0 ! ! D37 D(9,11,13,2) 85.5296 -DE/DX = 0.0 ! ! D38 D(12,11,13,2) -138.6784 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.274054 -0.627974 0.489283 2 1 0 0.455130 -1.428885 1.197389 3 6 0 1.163937 -0.457179 -0.608208 4 1 0 2.132380 -0.963710 -0.537995 5 1 0 1.307229 0.565406 -0.979861 6 6 0 -1.005695 -0.006161 0.457288 7 1 0 -1.038633 1.053091 0.172186 8 1 0 -1.655537 -0.176085 1.322272 9 6 0 -0.930111 -0.589403 -1.979199 10 1 0 -1.111313 0.211413 -2.687356 11 6 0 -1.819933 -0.759948 -0.881648 12 1 0 -2.788396 -0.253512 -0.951954 13 1 0 -1.963495 -1.782570 -0.510079 14 6 0 0.349681 -1.211218 -1.947118 15 1 0 0.382612 -2.270487 -1.662156 16 1 0 0.999546 -1.041068 -2.812050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084278 0.000000 3 C 1.423218 2.169515 0.000000 4 H 2.149744 2.457867 1.095165 0.000000 5 H 2.156384 3.073057 1.097424 1.792851 0.000000 6 C 1.423177 2.169309 2.458862 3.428557 2.782392 7 H 2.156310 3.072876 2.782309 3.824548 2.658593 8 H 2.149743 2.457645 3.428585 4.292932 3.824605 9 C 2.746799 3.565716 2.506419 3.405294 2.708865 10 H 3.565788 4.498395 3.153829 4.064752 2.981643 11 C 2.506321 3.153693 3.011630 3.972455 3.397845 12 H 3.405288 4.064682 3.972478 4.988966 4.176787 13 H 2.708956 2.981659 3.398106 4.177021 4.053557 14 C 2.506381 3.153795 1.739042 2.285805 2.238052 15 H 2.708934 2.981702 2.238160 2.456236 3.059858 16 H 3.405259 4.064774 2.285798 2.541775 2.456083 6 7 8 9 10 6 C 0.000000 7 H 1.097444 0.000000 8 H 1.095155 1.792802 0.000000 9 C 2.506462 2.708878 3.405405 0.000000 10 H 3.153931 2.981726 4.064905 1.084263 0.000000 11 C 1.738944 2.237880 2.285866 1.423196 2.169393 12 H 2.285863 2.456130 2.541942 2.149716 2.457719 13 H 2.238037 3.059711 2.456246 2.156349 3.072900 14 C 3.011707 3.397935 3.972570 1.423219 2.169409 15 H 3.398030 4.053506 4.177005 2.156339 3.072893 16 H 3.972480 4.176762 4.989016 2.149702 2.457638 11 12 13 14 15 11 C 0.000000 12 H 1.095145 0.000000 13 H 1.097465 1.792689 0.000000 14 C 2.458881 3.428568 2.782501 0.000000 15 H 2.782467 3.824639 2.658864 1.097424 0.000000 16 H 3.428548 4.292867 3.824723 1.095163 1.792857 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 0.000246 1.353346 -0.233719 2 1 0 0.000463 1.932855 -1.150141 3 6 0 -1.229277 0.830886 0.257054 4 1 0 -2.146235 1.261252 -0.159309 5 1 0 -1.329166 0.729021 1.345165 6 6 0 1.229585 0.830470 0.256952 7 1 0 1.329427 0.728581 1.345085 8 1 0 2.146697 1.260592 -0.159301 9 6 0 -0.000260 -1.353400 0.233642 10 1 0 -0.000408 -1.933027 1.149972 11 6 0 1.229280 -0.830821 -0.256896 12 1 0 2.146197 -1.261293 0.159395 13 1 0 1.329364 -0.729160 -1.345049 14 6 0 -1.229601 -0.830430 -0.257045 15 1 0 -1.329500 -0.728669 -1.345164 16 1 0 -2.146669 -1.260461 0.159418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6923531 4.4814724 2.6399949 ********************************************************************** 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) Virtual (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 -- -1.07673 -0.94053 -0.93432 -0.79540 -0.72667 Alpha occ. eigenvalues -- -0.69779 -0.59971 -0.54999 -0.54918 -0.50464 Alpha occ. eigenvalues -- -0.49405 -0.46283 -0.46179 -0.43455 -0.41785 Alpha occ. eigenvalues -- -0.40165 -0.27800 Alpha virt. eigenvalues -- -0.00160 0.09612 0.13290 0.18342 0.19224 Alpha virt. eigenvalues -- 0.19836 0.19986 0.21916 0.22002 0.22474 Alpha virt. eigenvalues -- 0.22635 0.22993 0.23251 0.24009 0.24172 Alpha virt. eigenvalues -- 0.24734 0.24813 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.197098 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867166 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.238589 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.869492 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859760 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.238606 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859760 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869490 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.197177 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867169 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.238583 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869506 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859771 0.000000 0.000000 0.000000 14 C 0.000000 4.238565 0.000000 0.000000 15 H 0.000000 0.000000 0.859765 0.000000 16 H 0.000000 0.000000 0.000000 0.869502 Mulliken charges: 1 1 C -0.197098 2 H 0.132834 3 C -0.238589 4 H 0.130508 5 H 0.140240 6 C -0.238606 7 H 0.140240 8 H 0.130510 9 C -0.197177 10 H 0.132831 11 C -0.238583 12 H 0.130494 13 H 0.140229 14 C -0.238565 15 H 0.140235 16 H 0.130498 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.064264 3 C 0.032159 6 C 0.032144 9 C -0.064347 11 C 0.032140 14 C 0.032167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0000 Tot= 0.0002 N-N= 1.467027538306D+02 E-N=-2.514612658828D+02 KE=-2.111341181122D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RPM6|ZDO|C6H10|SJ1815|04-Dec-2017|0 ||# opt=(calcfc,ts,noeigen) freq rpm6 geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,0.2740535376,-0.6279740409,0.489 2831405|H,0.4551304095,-1.4288845223,1.1973885494|C,1.1639370335,-0.45 71794426,-0.6082076025|H,2.1323804081,-0.9637098319,-0.5379952834|H,1. 3072290117,0.5654060775,-0.9798609079|C,-1.0056950757,-0.0061612264,0. 4572880103|H,-1.0386329679,1.0530906845,0.1721864125|H,-1.6555369769,- 0.1760851547,1.3222716875|C,-0.9301110185,-0.5894033624,-1.9791988493| H,-1.1113128465,0.2114125314,-2.6873562258|C,-1.8199327116,-0.75994816 82,-0.881647722|H,-2.7883959121,-0.253511933,-0.9519544556|H,-1.963495 1774,-1.7825703078,-0.5100793499|C,0.3496814908,-1.2112176601,-1.94711 82467|H,0.3826115525,-2.270486501,-1.6621557404|H,0.9995463532,-1.0410 679622,-2.8120499466||Version=EM64W-G09RevD.01|State=1-A|HF=0.0897214| RMSD=4.040e-009|RMSF=1.783e-005|Dipole=0.0000281,0.0000096,0.0000675|P G=C01 [X(C6H10)]||@ THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 2 minutes 20.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 04 11:22:58 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO 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=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 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: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2740535376,-0.6279740409,0.4892831405 H,0,0.4551304095,-1.4288845223,1.1973885494 C,0,1.1639370335,-0.4571794426,-0.6082076025 H,0,2.1323804081,-0.9637098319,-0.5379952834 H,0,1.3072290117,0.5654060775,-0.9798609079 C,0,-1.0056950757,-0.0061612264,0.4572880103 H,0,-1.0386329679,1.0530906845,0.1721864125 H,0,-1.6555369769,-0.1760851547,1.3222716875 C,0,-0.9301110185,-0.5894033624,-1.9791988493 H,0,-1.1113128465,0.2114125314,-2.6873562258 C,0,-1.8199327116,-0.7599481682,-0.881647722 H,0,-2.7883959121,-0.253511933,-0.9519544556 H,0,-1.9634951774,-1.7825703078,-0.5100793499 C,0,0.3496814908,-1.2112176601,-1.9471182467 H,0,0.3826115525,-2.270486501,-1.6621557404 H,0,0.9995463532,-1.0410679622,-2.8120499466 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0843 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4232 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4232 calculate D2E/DX2 analytically ! ! R4 R(2,13) 2.9817 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0952 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0974 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0974 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0952 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.7389 calculate D2E/DX2 analytically ! ! R10 R(6,12) 2.2859 calculate D2E/DX2 analytically ! ! R11 R(7,12) 2.4561 calculate D2E/DX2 analytically ! ! R12 R(8,12) 2.5419 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0843 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.4232 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.4232 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0951 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0975 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0974 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0952 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.1977 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 119.1821 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.5036 calculate D2E/DX2 analytically ! ! A4 A(1,2,13) 65.0498 calculate D2E/DX2 analytically ! ! A5 A(1,3,4) 116.6135 calculate D2E/DX2 analytically ! ! A6 A(1,3,5) 117.0402 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 109.7078 calculate D2E/DX2 analytically ! ! A8 A(1,6,7) 117.0355 calculate D2E/DX2 analytically ! ! A9 A(1,6,8) 116.6173 calculate D2E/DX2 analytically ! ! A10 A(1,6,11) 104.4163 calculate D2E/DX2 analytically ! ! A11 A(1,6,12) 131.9026 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 109.7026 calculate D2E/DX2 analytically ! ! A13 A(7,6,11) 101.7889 calculate D2E/DX2 analytically ! ! A14 A(8,6,11) 105.2508 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 119.1894 calculate D2E/DX2 analytically ! ! A16 A(10,9,14) 119.1889 calculate D2E/DX2 analytically ! ! A17 A(11,9,14) 119.5038 calculate D2E/DX2 analytically ! ! A18 A(6,11,9) 104.4238 calculate D2E/DX2 analytically ! ! A19 A(6,11,13) 101.7988 calculate D2E/DX2 analytically ! ! A20 A(9,11,12) 116.6142 calculate D2E/DX2 analytically ! ! A21 A(9,11,13) 117.0359 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 109.6915 calculate D2E/DX2 analytically ! ! A23 A(7,12,8) 41.9966 calculate D2E/DX2 analytically ! ! A24 A(7,12,11) 65.5829 calculate D2E/DX2 analytically ! ! A25 A(8,12,11) 64.0577 calculate D2E/DX2 analytically ! ! A26 A(2,13,11) 88.696 calculate D2E/DX2 analytically ! ! A27 A(9,14,15) 117.0362 calculate D2E/DX2 analytically ! ! A28 A(9,14,16) 116.6099 calculate D2E/DX2 analytically ! ! A29 A(15,14,16) 109.7084 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,13) -111.153 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 52.2355 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,4) -16.1329 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,5) -148.9157 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) -179.4674 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 47.7498 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 148.9144 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 16.1408 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -99.4928 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,12) -101.2963 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) -47.7486 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,8) 179.4779 calculate D2E/DX2 analytically ! ! D13 D(3,1,6,11) 63.8443 calculate D2E/DX2 analytically ! ! D14 D(3,1,6,12) 62.0408 calculate D2E/DX2 analytically ! ! D15 D(1,2,13,11) -8.2118 calculate D2E/DX2 analytically ! ! D16 D(1,6,11,9) -53.7577 calculate D2E/DX2 analytically ! ! D17 D(1,6,11,13) 68.4642 calculate D2E/DX2 analytically ! ! D18 D(7,6,11,9) 68.4564 calculate D2E/DX2 analytically ! ! D19 D(7,6,11,13) -169.3217 calculate D2E/DX2 analytically ! ! D20 D(8,6,11,9) -177.095 calculate D2E/DX2 analytically ! ! D21 D(8,6,11,13) -54.8731 calculate D2E/DX2 analytically ! ! D22 D(10,9,11,6) -99.4967 calculate D2E/DX2 analytically ! ! D23 D(10,9,11,12) 16.1408 calculate D2E/DX2 analytically ! ! D24 D(10,9,11,13) 148.8933 calculate D2E/DX2 analytically ! ! D25 D(14,9,11,6) 63.8341 calculate D2E/DX2 analytically ! ! D26 D(14,9,11,12) 179.4716 calculate D2E/DX2 analytically ! ! D27 D(14,9,11,13) -47.7759 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,15) -148.8977 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,16) -16.1226 calculate D2E/DX2 analytically ! ! D30 D(11,9,14,15) 47.7714 calculate D2E/DX2 analytically ! ! D31 D(11,9,14,16) -179.4535 calculate D2E/DX2 analytically ! ! D32 D(9,11,12,7) -92.0403 calculate D2E/DX2 analytically ! ! D33 D(9,11,12,8) -138.664 calculate D2E/DX2 analytically ! ! D34 D(13,11,12,7) 131.961 calculate D2E/DX2 analytically ! ! D35 D(13,11,12,8) 85.3373 calculate D2E/DX2 analytically ! ! D36 D(6,11,13,2) -27.5674 calculate D2E/DX2 analytically ! ! D37 D(9,11,13,2) 85.5296 calculate D2E/DX2 analytically ! ! D38 D(12,11,13,2) -138.6784 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 0.274054 -0.627974 0.489283 2 1 0 0.455130 -1.428885 1.197389 3 6 0 1.163937 -0.457179 -0.608208 4 1 0 2.132380 -0.963710 -0.537995 5 1 0 1.307229 0.565406 -0.979861 6 6 0 -1.005695 -0.006161 0.457288 7 1 0 -1.038633 1.053091 0.172186 8 1 0 -1.655537 -0.176085 1.322272 9 6 0 -0.930111 -0.589403 -1.979199 10 1 0 -1.111313 0.211413 -2.687356 11 6 0 -1.819933 -0.759948 -0.881648 12 1 0 -2.788396 -0.253512 -0.951954 13 1 0 -1.963495 -1.782570 -0.510079 14 6 0 0.349681 -1.211218 -1.947118 15 1 0 0.382612 -2.270487 -1.662156 16 1 0 0.999546 -1.041068 -2.812050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084278 0.000000 3 C 1.423218 2.169515 0.000000 4 H 2.149744 2.457867 1.095165 0.000000 5 H 2.156384 3.073057 1.097424 1.792851 0.000000 6 C 1.423177 2.169309 2.458862 3.428557 2.782392 7 H 2.156310 3.072876 2.782309 3.824548 2.658593 8 H 2.149743 2.457645 3.428585 4.292932 3.824605 9 C 2.746799 3.565716 2.506419 3.405294 2.708865 10 H 3.565788 4.498395 3.153829 4.064752 2.981643 11 C 2.506321 3.153693 3.011630 3.972455 3.397845 12 H 3.405288 4.064682 3.972478 4.988966 4.176787 13 H 2.708956 2.981659 3.398106 4.177021 4.053557 14 C 2.506381 3.153795 1.739042 2.285805 2.238052 15 H 2.708934 2.981702 2.238160 2.456236 3.059858 16 H 3.405259 4.064774 2.285798 2.541775 2.456083 6 7 8 9 10 6 C 0.000000 7 H 1.097444 0.000000 8 H 1.095155 1.792802 0.000000 9 C 2.506462 2.708878 3.405405 0.000000 10 H 3.153931 2.981726 4.064905 1.084263 0.000000 11 C 1.738944 2.237880 2.285866 1.423196 2.169393 12 H 2.285863 2.456130 2.541942 2.149716 2.457719 13 H 2.238037 3.059711 2.456246 2.156349 3.072900 14 C 3.011707 3.397935 3.972570 1.423219 2.169409 15 H 3.398030 4.053506 4.177005 2.156339 3.072893 16 H 3.972480 4.176762 4.989016 2.149702 2.457638 11 12 13 14 15 11 C 0.000000 12 H 1.095145 0.000000 13 H 1.097465 1.792689 0.000000 14 C 2.458881 3.428568 2.782501 0.000000 15 H 2.782467 3.824639 2.658864 1.097424 0.000000 16 H 3.428548 4.292867 3.824723 1.095163 1.792857 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 0.000246 1.353346 -0.233719 2 1 0 0.000463 1.932855 -1.150141 3 6 0 -1.229277 0.830886 0.257054 4 1 0 -2.146235 1.261252 -0.159309 5 1 0 -1.329166 0.729021 1.345165 6 6 0 1.229585 0.830470 0.256952 7 1 0 1.329427 0.728581 1.345085 8 1 0 2.146697 1.260592 -0.159301 9 6 0 -0.000260 -1.353400 0.233642 10 1 0 -0.000408 -1.933027 1.149972 11 6 0 1.229280 -0.830821 -0.256896 12 1 0 2.146197 -1.261293 0.159395 13 1 0 1.329364 -0.729160 -1.345049 14 6 0 -1.229601 -0.830430 -0.257045 15 1 0 -1.329500 -0.728669 -1.345164 16 1 0 -2.146669 -1.260461 0.159418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6923531 4.4814724 2.6399949 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7027538306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sj1815\TRIAL COPE TS RADICAL chairTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.897213559281E-01 A.U. after 2 cycles NFock= 1 Conv=0.30D-09 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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 electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=4.25D-01 Max=6.53D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=7.60D-02 Max=7.54D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.77D-02 Max=1.48D-01 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.68D-03 Max=1.32D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.82D-04 Max=1.27D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.43D-05 Max=1.39D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.60D-06 Max=1.61D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 45 RMS=2.69D-07 Max=1.82D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=3.03D-08 Max=2.77D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.72D-09 Max=3.87D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.26 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) Virtual (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 -- -1.07673 -0.94053 -0.93432 -0.79540 -0.72667 Alpha occ. eigenvalues -- -0.69779 -0.59971 -0.54999 -0.54918 -0.50464 Alpha occ. eigenvalues -- -0.49405 -0.46283 -0.46179 -0.43455 -0.41785 Alpha occ. eigenvalues -- -0.40165 -0.27800 Alpha virt. eigenvalues -- -0.00160 0.09612 0.13290 0.18342 0.19224 Alpha virt. eigenvalues -- 0.19836 0.19986 0.21916 0.22002 0.22474 Alpha virt. eigenvalues -- 0.22635 0.22993 0.23251 0.24009 0.24172 Alpha virt. eigenvalues -- 0.24734 0.24813 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.197098 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.867166 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.238589 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.869492 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859760 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.238606 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859760 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869490 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.197177 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867169 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.238583 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869506 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859771 0.000000 0.000000 0.000000 14 C 0.000000 4.238565 0.000000 0.000000 15 H 0.000000 0.000000 0.859765 0.000000 16 H 0.000000 0.000000 0.000000 0.869502 Mulliken charges: 1 1 C -0.197098 2 H 0.132834 3 C -0.238589 4 H 0.130508 5 H 0.140240 6 C -0.238606 7 H 0.140240 8 H 0.130510 9 C -0.197177 10 H 0.132831 11 C -0.238583 12 H 0.130494 13 H 0.140229 14 C -0.238565 15 H 0.140235 16 H 0.130498 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.064264 3 C 0.032159 6 C 0.032144 9 C -0.064347 11 C 0.032140 14 C 0.032167 APT charges: 1 1 C -0.341491 2 H 0.185530 3 C -0.178824 4 H 0.144582 5 H 0.112194 6 C -0.178838 7 H 0.112186 8 H 0.144587 9 C -0.341572 10 H 0.185543 11 C -0.178771 12 H 0.144567 13 H 0.112185 14 C -0.178713 15 H 0.112187 16 H 0.144564 Sum of APT charges = -0.00009 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.155961 3 C 0.077952 6 C 0.077934 9 C -0.156030 11 C 0.077980 14 C 0.078038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0000 Tot= 0.0002 N-N= 1.467027538306D+02 E-N=-2.514612658854D+02 KE=-2.111341181046D+01 Exact polarizability: 55.960 0.007 91.034 -0.003 -11.865 33.781 Approx polarizability: 44.979 0.005 68.557 -0.003 -9.991 24.141 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 --- -727.6239 -3.8560 -0.0160 -0.0138 -0.0076 2.7338 Low frequencies --- 4.8690 201.2429 334.6882 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.4268741 10.8469362 3.3874297 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 -- -727.6239 201.2429 334.6882 Red. masses -- 8.6807 2.0533 1.9796 Frc consts -- 2.7078 0.0490 0.1306 IR Inten -- 1.2347 0.0628 2.9526 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.00 -0.05 0.00 0.00 0.00 0.07 0.15 2 1 -0.06 0.00 0.00 -0.19 0.00 0.00 0.00 0.34 0.32 3 6 -0.07 -0.39 -0.09 0.02 -0.05 0.14 -0.05 -0.04 -0.07 4 1 0.05 0.02 -0.01 -0.05 -0.01 0.34 0.02 -0.03 -0.20 5 1 -0.02 0.26 0.02 0.19 -0.18 0.14 -0.24 -0.10 -0.09 6 6 -0.07 0.39 0.09 0.02 0.05 -0.14 0.05 -0.04 -0.07 7 1 -0.02 -0.26 -0.02 0.19 0.18 -0.14 0.24 -0.10 -0.09 8 1 0.05 -0.02 0.01 -0.05 0.01 -0.34 -0.02 -0.03 -0.20 9 6 0.13 0.00 0.00 -0.05 0.00 0.00 0.00 0.07 0.15 10 1 -0.06 0.00 0.00 -0.19 0.00 0.00 0.00 0.34 0.32 11 6 -0.07 -0.39 -0.09 0.02 -0.05 0.14 -0.05 -0.04 -0.07 12 1 0.05 0.02 -0.01 -0.05 -0.01 0.34 0.02 -0.03 -0.20 13 1 -0.02 0.26 0.02 0.19 -0.18 0.14 -0.24 -0.10 -0.09 14 6 -0.07 0.39 0.09 0.02 0.05 -0.14 0.05 -0.04 -0.07 15 1 -0.02 -0.26 -0.02 0.19 0.18 -0.14 0.24 -0.10 -0.09 16 1 0.05 -0.02 0.01 -0.05 0.01 -0.34 -0.02 -0.03 -0.20 4 5 6 A A A Frequencies -- 408.8665 415.9610 466.4174 Red. masses -- 1.8658 4.3424 5.4097 Frc consts -- 0.1838 0.4427 0.6934 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.10 0.13 0.00 0.00 0.00 0.32 0.01 2 1 0.00 -0.27 -0.25 0.08 0.00 0.00 0.00 0.50 0.12 3 6 0.07 0.03 0.09 0.18 -0.18 -0.05 0.09 0.20 -0.02 4 1 -0.03 -0.03 0.27 0.16 -0.13 0.05 0.02 -0.02 -0.05 5 1 0.28 -0.06 0.10 0.26 -0.24 -0.04 0.11 0.00 -0.06 6 6 -0.07 0.03 0.09 0.18 0.18 0.05 -0.09 0.20 -0.02 7 1 -0.28 -0.06 0.10 0.26 0.24 0.04 -0.11 0.00 -0.06 8 1 0.03 -0.03 0.27 0.16 0.13 -0.05 -0.02 -0.02 -0.05 9 6 0.00 0.02 0.10 -0.13 0.00 0.00 0.00 -0.32 -0.01 10 1 0.00 0.27 0.25 -0.08 0.00 0.00 0.00 -0.50 -0.12 11 6 -0.07 -0.03 -0.09 -0.18 0.18 0.05 -0.09 -0.20 0.02 12 1 0.03 0.03 -0.27 -0.16 0.13 -0.05 -0.02 0.02 0.05 13 1 -0.28 0.07 -0.10 -0.26 0.24 0.04 -0.11 0.00 0.06 14 6 0.07 -0.03 -0.09 -0.18 -0.18 -0.05 0.09 -0.20 0.02 15 1 0.28 0.06 -0.10 -0.26 -0.24 -0.04 0.11 0.00 0.06 16 1 -0.03 0.03 -0.27 -0.16 -0.13 0.05 0.02 0.02 0.05 7 8 9 A A A Frequencies -- 524.1534 535.4224 837.7224 Red. masses -- 2.8930 1.6209 1.5813 Frc consts -- 0.4683 0.2738 0.6538 IR Inten -- 0.0000 21.9710 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.08 0.00 0.10 -0.04 0.00 -0.10 -0.07 2 1 0.00 -0.45 -0.18 0.00 0.40 0.17 0.00 0.43 0.28 3 6 -0.07 0.16 0.06 0.07 -0.05 -0.01 -0.06 0.05 -0.01 4 1 0.00 0.08 -0.15 -0.01 -0.03 0.21 -0.05 0.21 0.19 5 1 -0.24 0.05 0.01 0.27 -0.16 0.01 0.09 -0.11 -0.01 6 6 0.07 0.16 0.06 -0.07 -0.05 -0.01 0.06 0.05 -0.01 7 1 0.24 0.05 0.01 -0.27 -0.16 0.01 -0.09 -0.11 -0.01 8 1 0.00 0.08 -0.15 0.01 -0.03 0.21 0.05 0.21 0.19 9 6 0.00 0.09 -0.08 0.00 0.10 -0.04 0.00 0.10 0.07 10 1 0.00 0.45 0.18 0.00 0.40 0.17 0.00 -0.43 -0.28 11 6 0.07 -0.16 -0.06 0.07 -0.05 -0.01 0.06 -0.05 0.01 12 1 0.00 -0.08 0.15 -0.01 -0.03 0.21 0.05 -0.21 -0.19 13 1 0.24 -0.05 -0.01 0.27 -0.16 0.01 -0.09 0.11 0.01 14 6 -0.07 -0.16 -0.06 -0.07 -0.05 -0.01 -0.06 -0.05 0.01 15 1 -0.24 -0.05 -0.01 -0.27 -0.16 0.01 0.08 0.11 0.01 16 1 0.00 -0.08 0.15 0.01 -0.03 0.21 -0.05 -0.21 -0.19 10 11 12 A A A Frequencies -- 846.9156 871.6729 928.9919 Red. masses -- 1.2358 1.7275 1.3390 Frc consts -- 0.5222 0.7733 0.6808 IR Inten -- 0.0000 237.0040 21.1392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.15 0.04 -0.01 0.00 0.00 2 1 0.09 0.00 0.00 0.00 -0.38 -0.30 -0.23 0.00 0.00 3 6 -0.03 0.03 -0.06 0.05 -0.05 0.01 0.03 -0.02 0.08 4 1 -0.12 0.13 0.31 0.01 -0.27 -0.16 0.14 -0.06 -0.28 5 1 0.25 -0.23 -0.03 -0.02 0.13 0.01 -0.33 0.06 0.02 6 6 -0.03 -0.03 0.06 -0.05 -0.05 0.01 0.03 0.02 -0.08 7 1 0.25 0.23 0.03 0.02 0.13 0.01 -0.33 -0.06 -0.02 8 1 -0.12 -0.13 -0.31 -0.01 -0.27 -0.16 0.14 0.06 0.28 9 6 0.02 0.00 0.00 0.00 0.15 0.04 -0.01 0.00 0.00 10 1 -0.09 0.00 0.00 0.00 -0.38 -0.30 -0.23 0.00 0.00 11 6 0.03 -0.03 0.06 0.05 -0.05 0.01 0.03 -0.02 0.08 12 1 0.12 -0.13 -0.31 0.01 -0.27 -0.16 0.14 -0.06 -0.28 13 1 -0.25 0.23 0.03 -0.02 0.13 0.01 -0.33 0.06 0.02 14 6 0.03 0.03 -0.06 -0.05 -0.05 0.01 0.03 0.02 -0.08 15 1 -0.25 -0.23 -0.03 0.02 0.13 0.01 -0.33 -0.06 -0.02 16 1 0.12 0.13 0.31 -0.01 -0.27 -0.16 0.14 0.06 0.28 13 14 15 A A A Frequencies -- 946.5721 997.1434 998.9958 Red. masses -- 1.2503 1.6937 1.0630 Frc consts -- 0.6600 0.9922 0.6251 IR Inten -- 16.9228 0.0001 6.0125 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.07 0.00 -0.09 -0.05 -0.04 0.00 0.00 2 1 0.00 0.35 0.19 0.00 0.33 0.22 -0.01 0.00 0.00 3 6 0.03 -0.01 0.04 0.07 0.01 0.07 0.02 0.00 -0.01 4 1 0.05 -0.17 -0.21 0.13 -0.17 -0.28 -0.14 -0.43 -0.09 5 1 -0.06 0.29 0.04 -0.12 0.14 0.04 0.14 0.13 0.02 6 6 -0.03 -0.01 0.04 -0.07 0.01 0.07 0.02 0.00 0.01 7 1 0.06 0.29 0.04 0.12 0.13 0.04 0.14 -0.13 -0.02 8 1 -0.05 -0.17 -0.21 -0.13 -0.17 -0.28 -0.14 0.43 0.09 9 6 0.00 -0.04 -0.07 0.00 0.09 0.05 -0.04 0.00 0.00 10 1 0.00 0.35 0.19 0.00 -0.33 -0.22 -0.01 0.00 0.00 11 6 0.03 -0.01 0.04 -0.07 -0.01 -0.07 0.02 0.00 -0.01 12 1 0.05 -0.17 -0.21 -0.13 0.17 0.28 -0.14 -0.43 -0.09 13 1 -0.06 0.29 0.04 0.12 -0.13 -0.04 0.14 0.13 0.02 14 6 -0.03 -0.01 0.04 0.07 -0.01 -0.07 0.02 0.00 0.01 15 1 0.06 0.29 0.04 -0.12 -0.13 -0.04 0.14 -0.13 -0.02 16 1 -0.05 -0.17 -0.21 0.13 0.17 0.28 -0.14 0.43 0.09 16 17 18 A A A Frequencies -- 1006.4892 1032.3943 1059.4696 Red. masses -- 1.0298 1.3744 1.1972 Frc consts -- 0.6147 0.8631 0.7918 IR Inten -- 0.0000 6.6062 9.9654 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.00 2 1 -0.16 0.00 0.00 0.00 -0.04 -0.03 -0.05 0.00 0.00 3 6 0.01 -0.01 0.02 0.09 -0.01 0.02 0.03 -0.03 -0.05 4 1 0.15 0.28 -0.01 0.30 0.32 -0.15 0.00 -0.10 -0.07 5 1 -0.23 -0.28 -0.03 -0.14 -0.09 -0.02 -0.09 -0.47 -0.09 6 6 0.01 0.01 -0.02 -0.09 -0.01 0.02 0.03 0.03 0.05 7 1 -0.23 0.28 0.03 0.14 -0.09 -0.02 -0.08 0.46 0.09 8 1 0.15 -0.28 0.01 -0.30 0.32 -0.15 -0.01 0.12 0.06 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.00 10 1 0.16 0.00 0.00 0.00 -0.04 -0.03 -0.05 0.00 0.00 11 6 -0.01 0.01 -0.02 0.09 -0.01 0.02 0.03 -0.03 -0.05 12 1 -0.15 -0.28 0.01 0.30 0.32 -0.15 -0.01 -0.12 -0.06 13 1 0.23 0.28 0.03 -0.14 -0.09 -0.02 -0.08 -0.46 -0.09 14 6 -0.01 -0.01 0.02 -0.09 -0.01 0.02 0.03 0.03 0.05 15 1 0.23 -0.28 -0.03 0.14 -0.09 -0.02 -0.09 0.47 0.09 16 1 -0.15 0.28 -0.01 -0.30 0.32 -0.15 0.00 0.10 0.07 19 20 21 A A A Frequencies -- 1060.5239 1145.8004 1190.9478 Red. masses -- 1.1626 1.0546 1.2997 Frc consts -- 0.7704 0.8157 1.0861 IR Inten -- 0.0033 0.0000 28.2841 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 -0.03 0.00 0.00 -0.02 0.07 2 1 0.00 -0.07 -0.06 0.00 -0.02 0.00 0.00 -0.05 0.04 3 6 0.06 -0.01 -0.01 0.00 0.02 -0.02 0.00 -0.04 -0.05 4 1 0.22 0.32 -0.06 -0.11 -0.28 -0.07 0.05 0.19 0.09 5 1 -0.15 -0.24 -0.06 -0.03 -0.39 -0.06 0.21 0.39 0.02 6 6 -0.06 -0.01 -0.01 0.00 0.02 -0.02 0.00 -0.04 -0.05 7 1 0.15 -0.26 -0.06 0.03 -0.39 -0.06 -0.21 0.39 0.02 8 1 -0.22 0.32 -0.06 0.11 -0.28 -0.07 -0.05 0.19 0.09 9 6 0.00 0.00 0.02 0.00 0.03 0.00 0.00 -0.02 0.07 10 1 0.00 0.07 0.06 0.00 0.02 0.00 0.00 -0.05 0.04 11 6 -0.06 0.01 0.01 0.00 -0.02 0.02 0.00 -0.04 -0.05 12 1 -0.22 -0.32 0.06 0.11 0.28 0.07 0.05 0.19 0.09 13 1 0.15 0.26 0.06 0.03 0.39 0.06 0.21 0.39 0.02 14 6 0.06 0.01 0.01 0.00 -0.02 0.02 0.00 -0.04 -0.05 15 1 -0.15 0.24 0.06 -0.02 0.39 0.06 -0.21 0.39 0.02 16 1 0.22 -0.32 0.06 -0.11 0.28 0.07 -0.05 0.19 0.09 22 23 24 A A A Frequencies -- 1208.1825 1246.3238 1249.7824 Red. masses -- 1.1713 1.1011 1.6919 Frc consts -- 1.0074 1.0078 1.5570 IR Inten -- 0.0000 0.1977 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.09 -0.11 2 1 -0.25 0.00 0.00 0.66 0.00 0.00 0.00 0.09 -0.09 3 6 -0.01 -0.05 -0.03 -0.02 -0.01 0.04 -0.04 -0.02 0.06 4 1 0.08 0.29 0.10 -0.03 -0.07 0.01 -0.11 -0.04 0.15 5 1 0.07 0.33 0.01 -0.13 -0.05 0.02 -0.43 -0.01 0.00 6 6 -0.01 0.05 0.03 -0.02 0.01 -0.04 0.04 -0.02 0.06 7 1 0.07 -0.33 -0.01 -0.13 0.05 -0.02 0.44 -0.02 0.00 8 1 0.08 -0.29 -0.10 -0.03 0.07 -0.01 0.11 -0.04 0.15 9 6 0.02 0.00 0.00 0.01 0.00 0.00 0.00 -0.09 0.11 10 1 0.25 0.00 0.00 0.66 0.00 0.00 0.00 -0.09 0.09 11 6 0.01 0.05 0.03 -0.02 -0.01 0.04 0.04 0.02 -0.06 12 1 -0.08 -0.29 -0.10 -0.03 -0.07 0.01 0.11 0.04 -0.15 13 1 -0.07 -0.33 -0.01 -0.13 -0.05 0.02 0.44 0.01 0.00 14 6 0.01 -0.05 -0.03 -0.02 0.01 -0.04 -0.04 0.02 -0.06 15 1 -0.07 0.33 0.01 -0.13 0.05 -0.02 -0.43 0.01 0.00 16 1 -0.08 0.29 0.10 -0.03 0.07 -0.01 -0.11 0.04 -0.15 25 26 27 A A A Frequencies -- 1255.3871 1283.8979 1312.7068 Red. masses -- 1.1315 1.2771 1.0945 Frc consts -- 1.0507 1.2403 1.1112 IR Inten -- 0.0000 12.9676 43.1092 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 -0.05 0.06 0.03 0.00 0.00 2 1 -0.64 0.00 0.00 0.00 -0.05 0.05 -0.11 0.00 0.00 3 6 0.02 0.04 -0.02 0.02 0.05 -0.01 0.03 0.01 -0.02 4 1 -0.03 -0.12 -0.08 0.08 -0.11 -0.27 -0.17 -0.09 0.31 5 1 0.11 -0.07 -0.02 0.36 -0.14 0.01 -0.31 0.08 -0.04 6 6 0.02 -0.04 0.02 -0.02 0.05 -0.01 0.03 -0.01 0.02 7 1 0.11 0.07 0.02 -0.36 -0.14 0.01 -0.31 -0.08 0.04 8 1 -0.03 0.12 0.08 -0.08 -0.11 -0.27 -0.17 0.09 -0.31 9 6 -0.02 0.00 0.00 0.00 -0.05 0.06 0.03 0.00 0.00 10 1 0.64 0.00 0.00 0.00 -0.05 0.05 -0.11 0.00 0.00 11 6 -0.02 -0.04 0.02 0.02 0.05 -0.01 0.03 0.01 -0.02 12 1 0.03 0.12 0.08 0.07 -0.11 -0.27 -0.17 -0.09 0.31 13 1 -0.11 0.07 0.02 0.36 -0.14 0.01 -0.31 0.08 -0.04 14 6 -0.02 0.04 -0.02 -0.02 0.05 -0.01 0.03 -0.01 0.02 15 1 -0.11 -0.07 -0.02 -0.36 -0.14 0.01 -0.31 -0.08 0.04 16 1 0.03 -0.12 -0.08 -0.08 -0.11 -0.27 -0.17 0.09 -0.31 28 29 30 A A A Frequencies -- 1315.9698 1363.1129 1399.2035 Red. masses -- 1.1016 1.7987 2.6178 Frc consts -- 1.1240 1.9691 3.0196 IR Inten -- 0.0001 0.0000 8.5693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 0.07 -0.06 0.00 -0.10 0.09 2 1 0.09 0.00 0.00 0.00 0.02 -0.07 0.00 -0.04 0.09 3 6 -0.03 0.00 0.02 -0.10 -0.02 0.06 0.14 0.07 -0.06 4 1 0.17 0.10 -0.31 0.13 0.07 -0.35 -0.15 -0.24 0.25 5 1 0.32 -0.07 0.04 0.26 -0.13 0.07 -0.23 0.04 -0.08 6 6 -0.03 0.00 -0.02 0.10 -0.02 0.06 -0.14 0.07 -0.06 7 1 0.32 0.07 -0.04 -0.26 -0.13 0.07 0.23 0.04 -0.08 8 1 0.17 -0.10 0.31 -0.13 0.07 -0.35 0.15 -0.24 0.25 9 6 0.04 0.00 0.00 0.00 -0.07 0.06 0.00 -0.10 0.09 10 1 -0.09 0.00 0.00 0.00 -0.02 0.07 0.00 -0.04 0.09 11 6 0.03 0.00 -0.02 0.10 0.02 -0.06 0.14 0.07 -0.06 12 1 -0.17 -0.10 0.31 -0.13 -0.07 0.35 -0.15 -0.24 0.25 13 1 -0.32 0.07 -0.04 -0.26 0.13 -0.07 -0.23 0.04 -0.08 14 6 0.03 0.00 0.02 -0.10 0.02 -0.06 -0.14 0.07 -0.06 15 1 -0.32 -0.07 0.04 0.26 0.13 -0.07 0.23 0.04 -0.08 16 1 -0.17 0.10 -0.31 0.13 -0.07 0.35 0.15 -0.24 0.25 31 32 33 A A A Frequencies -- 1434.5365 1564.7270 2688.7050 Red. masses -- 3.8230 9.9013 1.0867 Frc consts -- 4.6353 14.2830 4.6287 IR Inten -- 3.4145 0.0000 12.3014 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.00 0.00 -0.50 0.00 0.00 0.00 0.00 0.00 2 1 -0.24 0.00 0.00 0.17 0.00 0.00 0.00 0.03 -0.05 3 6 -0.13 0.05 0.05 0.26 0.08 -0.07 0.01 -0.01 0.02 4 1 -0.15 -0.24 -0.08 0.10 -0.03 -0.02 -0.14 0.06 -0.05 5 1 0.05 -0.26 0.02 -0.10 0.07 -0.09 0.03 0.02 -0.20 6 6 -0.13 -0.05 -0.05 0.26 -0.08 0.07 0.02 0.02 -0.05 7 1 0.05 0.26 -0.02 -0.10 -0.07 0.09 0.07 -0.04 0.51 8 1 -0.15 0.24 0.08 0.10 0.03 0.02 -0.35 -0.15 0.13 9 6 0.29 0.00 0.00 0.50 0.00 0.00 0.00 0.00 0.00 10 1 -0.24 0.00 0.00 -0.17 0.00 0.00 0.00 -0.03 0.05 11 6 -0.13 0.05 0.05 -0.26 -0.08 0.07 0.02 -0.02 0.05 12 1 -0.15 -0.24 -0.08 -0.10 0.03 0.02 -0.35 0.15 -0.13 13 1 0.05 -0.26 0.02 0.10 -0.07 0.09 0.07 0.04 -0.51 14 6 -0.13 -0.05 -0.05 -0.26 0.08 -0.07 0.01 0.01 -0.02 15 1 0.05 0.26 -0.02 0.10 0.07 -0.09 0.03 -0.02 0.20 16 1 -0.15 0.24 0.08 -0.10 -0.03 -0.02 -0.14 -0.06 0.05 34 35 36 A A A Frequencies -- 2688.7669 2696.0553 2697.7021 Red. masses -- 1.0845 1.0867 1.0922 Frc consts -- 4.6193 4.6539 4.6832 IR Inten -- 2.3713 69.0242 0.0075 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 2 1 0.00 0.07 -0.11 0.00 -0.10 0.16 0.00 0.00 0.00 3 6 -0.02 0.02 -0.05 0.02 -0.01 0.04 0.02 -0.01 0.04 4 1 0.35 -0.15 0.13 -0.28 0.12 -0.11 -0.30 0.13 -0.11 5 1 -0.07 -0.04 0.50 0.05 0.02 -0.34 0.05 0.03 -0.36 6 6 0.01 0.01 -0.02 -0.02 -0.01 0.04 0.02 0.01 -0.04 7 1 0.03 -0.02 0.19 -0.05 0.02 -0.35 0.05 -0.03 0.36 8 1 -0.13 -0.06 0.05 0.28 0.13 -0.11 -0.29 -0.13 0.11 9 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 0.00 -0.07 0.11 0.00 -0.10 0.16 0.00 0.00 0.00 11 6 0.01 -0.01 0.02 0.02 -0.01 0.04 -0.02 0.01 -0.04 12 1 -0.13 0.06 -0.05 -0.28 0.13 -0.11 0.29 -0.13 0.11 13 1 0.03 0.02 -0.19 0.05 0.02 -0.35 -0.05 -0.02 0.36 14 6 -0.02 -0.02 0.05 -0.02 -0.01 0.04 -0.02 -0.01 0.04 15 1 -0.07 0.04 -0.50 -0.05 0.02 -0.35 -0.05 0.03 -0.36 16 1 0.34 0.15 -0.13 0.28 0.12 -0.11 0.30 0.13 -0.11 37 38 39 A A A Frequencies -- 2748.0628 2751.4713 2753.1756 Red. masses -- 1.0540 1.0491 1.0462 Frc consts -- 4.6896 4.6794 4.6722 IR Inten -- 122.6459 0.0041 136.9206 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 2 1 0.00 -0.19 0.30 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.01 0.01 -0.02 0.01 0.02 0.03 0.00 -0.01 4 1 0.30 -0.14 0.14 0.31 -0.14 0.14 -0.33 0.15 -0.15 5 1 0.02 0.03 -0.24 0.03 0.03 -0.34 -0.02 -0.03 0.31 6 6 0.02 0.01 0.01 -0.02 -0.01 -0.02 0.03 0.00 0.01 7 1 -0.02 0.02 -0.24 0.03 -0.03 0.34 -0.02 0.03 -0.30 8 1 -0.30 -0.14 0.14 0.31 0.14 -0.14 -0.33 -0.15 0.15 9 6 0.00 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.00 -0.19 0.30 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 0.01 0.01 0.02 -0.01 -0.01 0.03 0.00 -0.01 12 1 0.30 -0.14 0.14 -0.31 0.14 -0.14 -0.33 0.15 -0.15 13 1 0.02 0.02 -0.24 -0.03 -0.03 0.34 -0.02 -0.03 0.31 14 6 0.02 0.01 0.01 0.02 0.01 0.01 0.03 0.00 0.01 15 1 -0.02 0.03 -0.24 -0.03 0.03 -0.33 -0.02 0.03 -0.31 16 1 -0.30 -0.14 0.14 -0.30 -0.14 0.14 -0.33 -0.15 0.15 40 41 42 A A A Frequencies -- 2756.9708 2761.0441 2764.8456 Red. masses -- 1.0500 1.0720 1.0742 Frc consts -- 4.7021 4.8151 4.8380 IR Inten -- 0.0030 236.3757 0.0035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.02 -0.04 0.00 0.03 -0.04 2 1 0.00 0.11 -0.17 0.00 -0.32 0.49 0.00 -0.36 0.55 3 6 0.03 -0.01 -0.01 0.01 0.00 -0.02 0.01 0.00 -0.01 4 1 -0.33 0.15 -0.15 -0.10 0.05 -0.05 -0.05 0.03 -0.03 5 1 -0.02 -0.03 0.27 -0.03 -0.02 0.26 -0.02 -0.02 0.16 6 6 -0.03 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.01 7 1 0.02 -0.03 0.27 0.03 -0.02 0.26 0.02 -0.02 0.16 8 1 0.33 0.15 -0.15 0.10 0.05 -0.05 0.05 0.03 -0.03 9 6 0.00 0.01 -0.01 0.00 0.02 -0.04 0.00 -0.03 0.04 10 1 0.00 -0.11 0.17 0.00 -0.32 0.48 0.00 0.36 -0.55 11 6 -0.03 0.01 0.01 0.01 0.00 -0.02 -0.01 0.00 0.01 12 1 0.33 -0.15 0.15 -0.10 0.05 -0.05 0.05 -0.03 0.03 13 1 0.02 0.03 -0.28 -0.03 -0.02 0.25 0.02 0.02 -0.16 14 6 0.03 0.01 0.01 -0.01 0.00 -0.02 0.01 0.00 0.01 15 1 -0.02 0.03 -0.27 0.03 -0.02 0.25 -0.02 0.02 -0.16 16 1 -0.33 -0.15 0.15 0.10 0.05 -0.05 -0.05 -0.03 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 384.61325 402.71166 683.61541 X 1.00000 -0.00025 -0.00001 Y 0.00025 0.99986 -0.01675 Z 0.00001 0.01675 0.99986 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22520 0.21508 0.12670 Rotational constants (GHZ): 4.69235 4.48147 2.63999 1 imaginary frequencies ignored. Zero-point vibrational energy 345427.8 (Joules/Mol) 82.55923 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 289.54 481.54 588.27 598.47 671.07 (Kelvin) 754.14 770.35 1205.29 1218.52 1254.14 1336.61 1361.90 1434.67 1437.33 1448.11 1485.38 1524.34 1525.86 1648.55 1713.51 1738.30 1793.18 1798.16 1806.22 1847.24 1888.69 1893.38 1961.21 2013.14 2063.98 2251.29 3868.44 3868.53 3879.02 3881.39 3953.84 3958.75 3961.20 3966.66 3972.52 3977.99 Zero-point correction= 0.131567 (Hartree/Particle) Thermal correction to Energy= 0.137231 Thermal correction to Enthalpy= 0.138176 Thermal correction to Gibbs Free Energy= 0.102994 Sum of electronic and zero-point Energies= 0.221288 Sum of electronic and thermal Energies= 0.226953 Sum of electronic and thermal Enthalpies= 0.227897 Sum of electronic and thermal Free Energies= 0.192715 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 86.114 22.698 74.047 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.163 Vibrational 84.337 16.736 8.755 Vibration 1 0.638 1.838 2.122 Vibration 2 0.716 1.606 1.237 Vibration 3 0.773 1.451 0.931 Vibration 4 0.779 1.436 0.906 Vibration 5 0.824 1.325 0.748 Vibration 6 0.879 1.197 0.600 Vibration 7 0.890 1.172 0.575 Q Log10(Q) Ln(Q) Total Bot 0.422997D-47 -47.373663 -109.081891 Total V=0 0.138867D+14 13.142599 30.261953 Vib (Bot) 0.124245D-59 -59.905722 -137.938023 Vib (Bot) 1 0.990347D+00 -0.004213 -0.009700 Vib (Bot) 2 0.556652D+00 -0.254416 -0.585814 Vib (Bot) 3 0.433081D+00 -0.363431 -0.836831 Vib (Bot) 4 0.423429D+00 -0.373219 -0.859370 Vib (Bot) 5 0.362727D+00 -0.440420 -1.014103 Vib (Bot) 6 0.306777D+00 -0.513177 -1.181634 Vib (Bot) 7 0.297186D+00 -0.526972 -1.213398 Vib (V=0) 0.407887D+01 0.610540 1.405821 Vib (V=0) 1 0.160941D+01 0.206666 0.475867 Vib (V=0) 2 0.124824D+01 0.096298 0.221734 Vib (V=0) 3 0.116148D+01 0.065013 0.149697 Vib (V=0) 4 0.115520D+01 0.062659 0.144277 Vib (V=0) 5 0.111771D+01 0.048331 0.111286 Vib (V=0) 6 0.108661D+01 0.036074 0.083064 Vib (V=0) 7 0.108165D+01 0.034088 0.078490 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.116483D+06 5.066262 11.665498 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037538 0.000005750 0.000007690 2 1 0.000007466 -0.000005543 -0.000022241 3 6 -0.000006497 -0.000041139 -0.000010951 4 1 -0.000003818 0.000004777 -0.000002551 5 1 -0.000002880 0.000002121 0.000004098 6 6 -0.000056810 0.000026853 -0.000034552 7 1 0.000004153 0.000006051 0.000006028 8 1 -0.000003393 -0.000007014 -0.000006664 9 6 0.000019562 -0.000010718 -0.000007277 10 1 0.000007565 0.000009083 0.000011349 11 6 -0.000035133 -0.000031759 0.000037982 12 1 -0.000000828 0.000017517 0.000005472 13 1 0.000015212 0.000006286 -0.000000151 14 6 0.000011294 0.000022336 -0.000000795 15 1 0.000003995 0.000002628 0.000009009 16 1 0.000002577 -0.000007227 0.000003554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056810 RMS 0.000017832 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049467 RMS 0.000013703 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 --- -0.06846 0.00330 0.00751 0.01003 0.01093 Eigenvalues --- 0.01622 0.01937 0.02279 0.02525 0.03132 Eigenvalues --- 0.03499 0.04087 0.04592 0.05024 0.05135 Eigenvalues --- 0.06022 0.06615 0.06801 0.07947 0.09542 Eigenvalues --- 0.10645 0.12022 0.12558 0.13177 0.14425 Eigenvalues --- 0.21862 0.22803 0.23170 0.23541 0.25691 Eigenvalues --- 0.25892 0.26095 0.26489 0.26911 0.27151 Eigenvalues --- 0.32864 0.35390 0.47131 0.51406 0.65050 Eigenvalues --- 0.76772 1.43569 Eigenvectors required to have negative eigenvalues: R9 R15 R2 D30 R10 1 0.37242 0.22817 0.22521 0.21086 0.20734 D6 D4 D29 D28 R14 1 0.19975 0.18977 -0.18050 0.17339 -0.17117 Angle between quadratic step and forces= 71.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015400 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04899 0.00000 0.00000 -0.00003 -0.00003 2.04896 R2 2.68949 -0.00001 0.00000 0.00003 0.00003 2.68953 R3 2.68941 0.00005 0.00000 0.00011 0.00011 2.68953 R4 5.63452 -0.00002 0.00000 -0.00070 -0.00070 5.63382 R5 2.06956 -0.00001 0.00000 -0.00001 -0.00001 2.06955 R6 2.07383 0.00000 0.00000 0.00004 0.00004 2.07387 R7 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R8 2.06954 0.00001 0.00000 0.00001 0.00001 2.06955 R9 3.28613 -0.00003 0.00000 -0.00019 -0.00019 3.28594 R10 4.31965 -0.00001 0.00000 -0.00033 -0.00033 4.31932 R11 4.64141 0.00000 0.00000 0.00004 0.00004 4.64145 R12 4.80357 0.00000 0.00000 -0.00045 -0.00045 4.80312 R13 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R14 2.68945 0.00002 0.00000 0.00008 0.00008 2.68953 R15 2.68949 0.00001 0.00000 0.00003 0.00003 2.68953 R16 2.06952 0.00002 0.00000 0.00003 0.00003 2.06955 R17 2.07391 -0.00001 0.00000 -0.00004 -0.00004 2.07387 R18 2.07383 0.00000 0.00000 0.00004 0.00004 2.07387 R19 2.06956 0.00000 0.00000 -0.00001 -0.00001 2.06955 A1 2.08039 -0.00001 0.00000 -0.00020 -0.00020 2.08019 A2 2.08012 0.00001 0.00000 0.00007 0.00007 2.08019 A3 2.08573 0.00000 0.00000 0.00002 0.00002 2.08575 A4 1.13533 -0.00001 0.00000 0.00021 0.00021 1.13555 A5 2.03529 0.00001 0.00000 0.00001 0.00001 2.03529 A6 2.04274 -0.00001 0.00000 -0.00013 -0.00013 2.04260 A7 1.91476 0.00000 0.00000 -0.00006 -0.00006 1.91470 A8 2.04266 0.00001 0.00000 -0.00005 -0.00005 2.04260 A9 2.03536 0.00000 0.00000 -0.00006 -0.00006 2.03529 A10 1.82241 -0.00002 0.00000 -0.00002 -0.00002 1.82239 A11 2.30213 -0.00002 0.00000 0.00005 0.00005 2.30218 A12 1.91467 0.00000 0.00000 0.00003 0.00003 1.91470 A13 1.77655 0.00001 0.00000 0.00025 0.00025 1.77681 A14 1.83697 0.00000 0.00000 -0.00011 -0.00011 1.83686 A15 2.08025 0.00001 0.00000 -0.00005 -0.00005 2.08019 A16 2.08024 0.00000 0.00000 -0.00005 -0.00005 2.08019 A17 2.08573 -0.00001 0.00000 0.00001 0.00001 2.08575 A18 1.82254 -0.00003 0.00000 -0.00015 -0.00015 1.82239 A19 1.77672 0.00001 0.00000 0.00008 0.00008 1.77681 A20 2.03530 0.00002 0.00000 -0.00001 -0.00001 2.03529 A21 2.04266 0.00000 0.00000 -0.00006 -0.00006 2.04260 A22 1.91448 0.00000 0.00000 0.00022 0.00022 1.91470 A23 0.73298 0.00000 0.00000 0.00005 0.00005 0.73303 A24 1.14464 -0.00001 0.00000 0.00010 0.00010 1.14473 A25 1.11802 -0.00001 0.00000 0.00003 0.00003 1.11805 A26 1.54804 0.00000 0.00000 0.00010 0.00010 1.54813 A27 2.04267 0.00000 0.00000 -0.00006 -0.00006 2.04260 A28 2.03523 0.00001 0.00000 0.00007 0.00007 2.03529 A29 1.91477 0.00000 0.00000 -0.00008 -0.00008 1.91470 D1 -1.93999 0.00002 0.00000 0.00027 0.00027 -1.93972 D2 0.91168 0.00001 0.00000 -0.00014 -0.00014 0.91154 D3 -0.28157 0.00000 0.00000 -0.00042 -0.00042 -0.28199 D4 -2.59907 0.00000 0.00000 -0.00016 -0.00016 -2.59923 D5 -3.13230 0.00000 0.00000 -0.00002 -0.00002 -3.13231 D6 0.83339 0.00000 0.00000 0.00024 0.00024 0.83363 D7 2.59905 0.00000 0.00000 0.00019 0.00019 2.59923 D8 0.28171 -0.00001 0.00000 0.00028 0.00028 0.28199 D9 -1.73648 0.00000 0.00000 0.00046 0.00046 -1.73601 D10 -1.76795 0.00000 0.00000 0.00045 0.00045 -1.76751 D11 -0.83337 -0.00001 0.00000 -0.00026 -0.00026 -0.83363 D12 3.13248 -0.00002 0.00000 -0.00017 -0.00017 3.13231 D13 1.11429 -0.00001 0.00000 0.00002 0.00002 1.11431 D14 1.08282 -0.00001 0.00000 0.00000 0.00000 1.08282 D15 -0.14332 0.00000 0.00000 0.00009 0.00009 -0.14324 D16 -0.93825 0.00000 0.00000 -0.00012 -0.00012 -0.93837 D17 1.19493 -0.00001 0.00000 -0.00021 -0.00021 1.19471 D18 1.19479 0.00001 0.00000 -0.00008 -0.00008 1.19471 D19 -2.95522 0.00000 0.00000 -0.00017 -0.00017 -2.95539 D20 -3.09089 0.00001 0.00000 0.00001 0.00001 -3.09088 D21 -0.95772 0.00000 0.00000 -0.00008 -0.00008 -0.95780 D22 -1.73655 0.00000 0.00000 0.00053 0.00053 -1.73601 D23 0.28171 -0.00001 0.00000 0.00028 0.00028 0.28199 D24 2.59868 0.00001 0.00000 0.00056 0.00056 2.59923 D25 1.11411 -0.00002 0.00000 0.00019 0.00019 1.11431 D26 3.13237 -0.00002 0.00000 -0.00006 -0.00006 3.13231 D27 -0.83385 -0.00001 0.00000 0.00022 0.00022 -0.83363 D28 -2.59876 -0.00002 0.00000 -0.00048 -0.00048 -2.59923 D29 -0.28139 -0.00001 0.00000 -0.00060 -0.00060 -0.28199 D30 0.83377 0.00000 0.00000 -0.00014 -0.00014 0.83363 D31 -3.13205 0.00001 0.00000 -0.00026 -0.00026 -3.13231 D32 -1.60641 0.00003 0.00000 0.00020 0.00020 -1.60620 D33 -2.42014 0.00003 0.00000 0.00018 0.00018 -2.41996 D34 2.30315 0.00001 0.00000 0.00006 0.00006 2.30322 D35 1.48942 0.00001 0.00000 0.00004 0.00004 1.48946 D36 -0.48114 -0.00002 0.00000 -0.00002 -0.00002 -0.48116 D37 1.49277 -0.00005 0.00000 -0.00017 -0.00017 1.49260 D38 -2.42039 -0.00002 0.00000 0.00000 0.00000 -2.42040 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000678 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-3.991097D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0843 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4232 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4232 -DE/DX = 0.0 ! ! R4 R(2,13) 2.9817 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0952 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0974 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0974 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0952 -DE/DX = 0.0 ! ! R9 R(6,11) 1.7389 -DE/DX = 0.0 ! ! R10 R(6,12) 2.2859 -DE/DX = 0.0 ! ! R11 R(7,12) 2.4561 -DE/DX = 0.0 ! ! R12 R(8,12) 2.5419 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0843 -DE/DX = 0.0 ! ! R14 R(9,11) 1.4232 -DE/DX = 0.0 ! ! R15 R(9,14) 1.4232 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0951 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0975 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0974 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0952 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.1977 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.1821 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.5036 -DE/DX = 0.0 ! ! A4 A(1,2,13) 65.0498 -DE/DX = 0.0 ! ! A5 A(1,3,4) 116.6135 -DE/DX = 0.0 ! ! A6 A(1,3,5) 117.0402 -DE/DX = 0.0 ! ! A7 A(4,3,5) 109.7078 -DE/DX = 0.0 ! ! A8 A(1,6,7) 117.0355 -DE/DX = 0.0 ! ! A9 A(1,6,8) 116.6173 -DE/DX = 0.0 ! ! A10 A(1,6,11) 104.4163 -DE/DX = 0.0 ! ! A11 A(1,6,12) 131.9026 -DE/DX = 0.0 ! ! A12 A(7,6,8) 109.7026 -DE/DX = 0.0 ! ! A13 A(7,6,11) 101.7889 -DE/DX = 0.0 ! ! A14 A(8,6,11) 105.2508 -DE/DX = 0.0 ! ! A15 A(10,9,11) 119.1894 -DE/DX = 0.0 ! ! A16 A(10,9,14) 119.1889 -DE/DX = 0.0 ! ! A17 A(11,9,14) 119.5038 -DE/DX = 0.0 ! ! A18 A(6,11,9) 104.4238 -DE/DX = 0.0 ! ! A19 A(6,11,13) 101.7988 -DE/DX = 0.0 ! ! A20 A(9,11,12) 116.6142 -DE/DX = 0.0 ! ! A21 A(9,11,13) 117.0359 -DE/DX = 0.0 ! ! A22 A(12,11,13) 109.6915 -DE/DX = 0.0 ! ! A23 A(7,12,8) 41.9966 -DE/DX = 0.0 ! ! A24 A(7,12,11) 65.5829 -DE/DX = 0.0 ! ! A25 A(8,12,11) 64.0577 -DE/DX = 0.0 ! ! A26 A(2,13,11) 88.696 -DE/DX = 0.0 ! ! A27 A(9,14,15) 117.0362 -DE/DX = 0.0 ! ! A28 A(9,14,16) 116.6099 -DE/DX = 0.0 ! ! A29 A(15,14,16) 109.7084 -DE/DX = 0.0 ! ! D1 D(3,1,2,13) -111.153 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 52.2355 -DE/DX = 0.0 ! ! D3 D(2,1,3,4) -16.1329 -DE/DX = 0.0 ! ! D4 D(2,1,3,5) -148.9157 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) -179.4674 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) 47.7498 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 148.9144 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 16.1408 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -99.4928 -DE/DX = 0.0 ! ! D10 D(2,1,6,12) -101.2963 -DE/DX = 0.0 ! ! D11 D(3,1,6,7) -47.7486 -DE/DX = 0.0 ! ! D12 D(3,1,6,8) 179.4779 -DE/DX = 0.0 ! ! D13 D(3,1,6,11) 63.8443 -DE/DX = 0.0 ! ! D14 D(3,1,6,12) 62.0408 -DE/DX = 0.0 ! ! D15 D(1,2,13,11) -8.2118 -DE/DX = 0.0 ! ! D16 D(1,6,11,9) -53.7577 -DE/DX = 0.0 ! ! D17 D(1,6,11,13) 68.4642 -DE/DX = 0.0 ! ! D18 D(7,6,11,9) 68.4564 -DE/DX = 0.0 ! ! D19 D(7,6,11,13) -169.3217 -DE/DX = 0.0 ! ! D20 D(8,6,11,9) -177.095 -DE/DX = 0.0 ! ! D21 D(8,6,11,13) -54.8731 -DE/DX = 0.0 ! ! D22 D(10,9,11,6) -99.4967 -DE/DX = 0.0 ! ! D23 D(10,9,11,12) 16.1408 -DE/DX = 0.0 ! ! D24 D(10,9,11,13) 148.8933 -DE/DX = 0.0 ! ! D25 D(14,9,11,6) 63.8341 -DE/DX = 0.0 ! ! D26 D(14,9,11,12) 179.4716 -DE/DX = 0.0 ! ! D27 D(14,9,11,13) -47.7759 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -148.8977 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -16.1226 -DE/DX = 0.0 ! ! D30 D(11,9,14,15) 47.7714 -DE/DX = 0.0 ! ! D31 D(11,9,14,16) -179.4535 -DE/DX = 0.0 ! ! D32 D(9,11,12,7) -92.0403 -DE/DX = 0.0 ! ! D33 D(9,11,12,8) -138.664 -DE/DX = 0.0 ! ! D34 D(13,11,12,7) 131.961 -DE/DX = 0.0 ! ! D35 D(13,11,12,8) 85.3373 -DE/DX = 0.0 ! ! D36 D(6,11,13,2) -27.5674 -DE/DX = 0.0 ! ! D37 D(9,11,13,2) 85.5296 -DE/DX = 0.0 ! ! D38 D(12,11,13,2) -138.6784 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RPM6|ZDO|C6H10|SJ1815|04-Dec-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,0.2740535376,-0.6279740409,0.4892831405|H,0.455 1304095,-1.4288845223,1.1973885494|C,1.1639370335,-0.4571794426,-0.608 2076025|H,2.1323804081,-0.9637098319,-0.5379952834|H,1.3072290117,0.56 54060775,-0.9798609079|C,-1.0056950757,-0.0061612264,0.4572880103|H,-1 .0386329679,1.0530906845,0.1721864125|H,-1.6555369769,-0.1760851547,1. 3222716875|C,-0.9301110185,-0.5894033624,-1.9791988493|H,-1.1113128465 ,0.2114125314,-2.6873562258|C,-1.8199327116,-0.7599481682,-0.881647722 |H,-2.7883959121,-0.253511933,-0.9519544556|H,-1.9634951774,-1.7825703 078,-0.5100793499|C,0.3496814908,-1.2112176601,-1.9471182467|H,0.38261 15525,-2.270486501,-1.6621557404|H,0.9995463532,-1.0410679622,-2.81204 99466||Version=EM64W-G09RevD.01|State=1-A|HF=0.0897214|RMSD=3.038e-010 |RMSF=1.783e-005|ZeroPoint=0.1315665|Thermal=0.1372314|Dipole=0.000028 1,0.0000096,0.0000675|DipoleDeriv=-0.1083676,-0.0930386,-0.4100572,-0. 1057996,-0.2242393,-0.0728698,-0.4046366,-0.0468499,-0.6918652,0.10590 82,0.0132263,0.0912826,-0.0372129,0.156679,-0.1174054,0.1126465,-0.014 7244,0.2940026,-0.1936405,0.0608397,0.3581347,0.0470407,-0.253599,0.02 6266,0.1084027,0.0484926,-0.0892331,0.1910142,-0.0156237,0.0377797,-0. 0433014,0.1193414,0.041437,-0.0061143,-0.000341,0.1233909,0.0945176,0. 0088599,-0.0213658,0.0594118,0.1629058,-0.0224425,-0.0419443,-0.015814 3,0.0791572,-0.3385834,0.0343625,0.0082473,0.0657128,-0.2457311,0.1046 033,0.2504249,0.0467836,0.0477991,0.0979102,0.001743,-0.0150772,-0.031 6052,0.1831389,0.0206106,-0.0017604,-0.0210056,0.0555086,0.1512616,-0. 0103809,-0.0490156,0.0457972,0.1014585,0.0197842,-0.0172086,0.0034322, 0.1810408,-0.1085202,-0.093006,-0.4100723,-0.1057475,-0.2243477,-0.072 9034,-0.4045917,-0.0469168,-0.6918491,0.1059486,0.0132249,0.0913246,-0 .0371761,0.1566752,-0.1173615,0.11268,-0.0147194,0.2940045,-0.1936693, 0.0608189,0.3581539,0.0469362,-0.2535265,0.0262659,0.1084826,0.0485507 ,-0.0891174,0.1909742,-0.0156347,0.0377773,-0.0432462,0.1193455,0.0414 254,-0.006117,-0.0003608,0.1233804,0.0945412,0.0088676,-0.0213775,0.05 9372,0.1628563,-0.0224367,-0.0419415,-0.0157878,0.0791567,-0.3384766,0 .0343493,0.0082661,0.0656305,-0.2456228,0.1046954,0.2505681,0.0468152, 0.0479604,0.0978893,0.0017497,-0.0150607,-0.0316358,0.1831592,0.020602 9,-0.0017749,-0.0210104,0.0555132,0.1512535,-0.010383,-0.0489962,0.045 8271,0.1014256,0.019767,-0.0171844,0.0034363,0.1810117|Polar=62.193927 6,-5.0229023,32.3396371,14.8217974,-0.2296438,86.2409292|HyperPolar=0. 0332757,-0.0063575,-0.0033863,-0.0060967,0.034161,-0.0059104,-0.004878 ,0.050625,0.0022976,0.1111068|PG=C01 [X(C6H10)]|NImag=1||0.55129998,-0 .12947263,0.34497700,-0.10949554,-0.14211239,0.46909372,-0.03886764,0. 02124251,-0.02123500,0.05450660,0.02168847,-0.13875684,0.08903306,-0.0 3767063,0.15502899,-0.02142064,0.08811928,-0.11382429,0.01626790,-0.11 935504,0.13802677,-0.18573258,-0.02551973,0.16573118,0.00081483,-0.002 39640,0.00744896,0.49810994,-0.04578210,-0.06537969,0.05200171,-0.0107 6081,-0.00205480,0.02337911,-0.02638315,0.36765869,0.05538185,0.049246 31,-0.18397835,0.01781777,0.01695835,-0.02329516,-0.17480772,-0.136465 18,0.26210017,-0.02782426,0.00928191,0.01096361,-0.00024048,-0.0005069 2,-0.00000817,-0.17613479,0.07604185,-0.00614536,0.22166661,0.00492907 ,0.00288313,-0.00337661,-0.00098697,0.00005049,-0.00044226,0.07605869, -0.07501615,0.00930693,-0.09045920,0.08419918,0.02699796,-0.00954203,- 0.00430414,0.00003730,-0.00097585,-0.00082869,-0.01220565,0.00895793,- 0.03025237,0.00808115,-0.00681663,0.04535807,0.00135036,-0.01839301,0. 01063726,-0.00034378,0.00073234,0.00219890,-0.03775367,-0.01740711,0.0 1646750,-0.00036820,0.01857890,-0.00627273,0.04842921,-0.00468040,-0.0 0787128,0.01012187,0.00037478,0.00070182,0.00085102,-0.01938415,-0.191 10931,0.06709384,0.00585986,-0.01612583,0.00689007,0.03219135,0.233315 01,0.01926192,0.02245296,-0.02242741,0.00260139,0.00194170,-0.00032252 ,0.00827345,0.05974187,-0.03893782,-0.00130632,0.00526245,0.00238881,- 0.01365257,-0.07093946,0.06983232,-0.22847035,0.10547494,-0.03970387,- 0.01199525,0.01815350,-0.00375687,-0.04022883,0.02761644,0.09445835,-0 .00141209,-0.00098276,0.00097174,-0.00428412,-0.00314043,-0.00556762,0 .43745219,0.13775934,-0.12890831,0.00894517,0.02663662,-0.01355124,0.0 0866281,0.00612665,0.00702174,-0.00150776,0.00078458,0.00139954,0.0019 5820,-0.00049278,-0.00050741,-0.00083855,-0.14884490,0.42119232,0.0655 4657,-0.01282150,-0.07778835,-0.01417259,0.01483600,0.00099876,0.02396 982,0.00260686,0.04752858,0.00146914,-0.00000228,-0.00203295,-0.002002 34,-0.00225767,-0.00420052,-0.16724190,-0.07166475,0.26936549,-0.01403 423,0.03038037,-0.00678765,-0.00177533,0.00215170,0.00080534,-0.000725 85,-0.00098074,-0.00388954,-0.00001269,-0.00003813,-0.00011739,-0.0004 3248,0.00024696,0.00070450,-0.02702083,0.00350631,0.00640118,0.0452189 3,0.01101713,-0.02061359,0.00760958,0.00147714,0.00023894,0.00074540,0 .00015495,-0.00124526,-0.00384749,0.00013710,0.00015036,0.00031992,0.0 0027866,0.00029534,0.00004959,0.01166691,-0.20236998,0.05283987,-0.011 65554,0.25168857,-0.01302247,0.00678633,0.00569494,0.00084028,0.001756 57,0.00157127,0.00031700,-0.00218667,-0.00702240,0.00007393,0.00018278 ,0.00013919,0.00063696,0.00007922,0.00052203,0.01197676,0.04759864,-0. 03839319,0.00257382,-0.05244419,0.05466985,-0.03278647,0.00312987,0.02 414390,-0.00064836,-0.00034488,-0.00053088,-0.00200046,0.00218097,-0.0 0079579,-0.00031785,-0.00002244,0.00039768,0.00021829,0.00015169,-0.00 002953,-0.09532373,-0.01639028,0.08582073,0.00142115,-0.00321721,0.004 26071,0.12652973,0.00801483,0.00373525,-0.00712586,0.00035588,-0.00024 446,-0.00095094,0.00186438,0.00054216,-0.00086936,0.00017439,0.0000702 1,-0.00014726,0.00018670,0.00009055,0.00007019,-0.01517298,-0.04031123 ,0.02672864,-0.01161404,-0.00803855,0.01875021,0.01564427,0.04417680,0 .00788658,-0.00204106,-0.00019448,-0.00066982,-0.00086630,-0.00012572, 0.00058254,0.00141270,-0.00058652,0.00010236,0.00001073,0.00008159,0.0 0022117,0.00021858,-0.00003210,0.09135289,0.02455488,-0.14577548,0.007 39632,0.00832372,-0.00748982,-0.10616457,-0.02544831,0.18052156,-0.072 85127,0.01532050,0.02589869,0.00028467,-0.00099124,0.00041431,-0.02870 294,-0.02817950,-0.11422185,0.00138246,0.00172346,0.00210179,0.0018657 9,0.00296093,0.00516275,0.07879608,0.01111804,0.05890631,-0.00361937,- 0.00348971,-0.00637053,-0.00209332,-0.00197034,-0.00302268,0.55123724, 0.01532785,0.00237034,-0.00738031,-0.00018778,-0.00037694,-0.00010105, -0.00165724,0.01155474,0.02948791,-0.00092958,-0.00094287,-0.00148015, -0.00295130,-0.00149939,-0.00306022,-0.00590960,-0.00038264,-0.0154088 4,0.00037578,-0.00061200,-0.00173540,-0.00019408,-0.00017737,-0.000420 76,-0.12945575,0.34491330,0.02589569,-0.00737772,-0.03289513,0.0000732 0,-0.00173778,0.00117279,-0.01400643,0.00926597,0.02888150,-0.00093232 ,-0.00100656,-0.00199568,-0.00260155,-0.00167084,-0.00303717,-0.045317 01,-0.01449304,-0.06668154,0.00226229,0.00104588,0.00155980,0.00037975 ,0.00088883,0.00071365,-0.10951726,-0.14208754,0.46918703,0.00028445,- 0.00018816,0.00007362,-0.00004261,0.00013099,-0.00011244,-0.00040205,- 0.00035891,-0.00090486,-0.00001164,0.00002495,0.00003978,-0.00005185,0 .00000583,-0.00005024,-0.00137907,-0.00030657,-0.00069451,0.00007067,- 0.00001713,0.00009755,0.00008065,0.00004039,0.00006433,-0.03887267,0.0 2125465,-0.02124942,0.05450864,-0.00099189,-0.00037760,-0.00173774,0.0 0013088,-0.00016420,0.00032995,0.00090124,-0.00111186,-0.00181940,0.00 019501,0.00017375,0.00015829,-0.00000047,0.00016438,-0.00007057,-0.002 08767,-0.00045920,-0.00029518,-0.00001680,0.00016722,-0.00010586,0.000 06124,0.00019435,0.00020941,0.02170205,-0.13873772,0.08903863,-0.03768 128,0.15499869,0.00041379,-0.00010146,0.00117340,-0.00011236,0.0003300 6,-0.00038333,-0.00049431,-0.00060390,-0.00177123,-0.00006839,0.000014 61,0.00008671,0.00000117,-0.00007661,0.00014714,-0.00088402,-0.0004486 0,-0.00144708,0.00004864,-0.00008765,0.00002188,0.00009161,-0.00003571 ,-0.00002625,-0.02144002,0.08812564,-0.11383901,0.01628135,-0.11935980 ,0.13805839,-0.02870851,-0.00165692,-0.01401055,-0.00040172,0.00090150 ,-0.00049405,-0.00578054,0.00034473,-0.00131433,0.00030202,-0.00020343 ,0.00011263,-0.00001692,0.00018456,-0.00006188,-0.02336302,-0.00284982 ,0.00103215,-0.00146838,-0.00814697,-0.00553750,0.00306522,0.00089328, 0.00095272,-0.18573258,-0.02549203,0.16576093,0.00081665,-0.00239500,0 .00745318,0.49815636,-0.02816859,0.01155310,0.00926573,-0.00035867,-0. 00111163,-0.00060367,0.00034364,-0.00408480,-0.02056845,0.00016951,0.0 0039273,0.00046629,0.00091536,0.00067208,0.00155842,0.03516786,-0.0284 8260,0.02410285,-0.01155362,-0.01939502,-0.01821586,-0.00105449,0.0000 1392,-0.00546589,-0.04573963,-0.06535203,0.05195381,-0.01075621,-0.002 04867,0.02338202,-0.02637090,0.36761490,-0.11423200,0.02948521,0.02888 850,-0.00090377,-0.00181701,-0.00177031,-0.00131761,-0.02057785,-0.086 27650,0.00136690,0.00183910,0.00231943,0.00356888,0.00329537,0.0059667 8,0.13111643,0.01572124,0.06694788,-0.01053634,-0.01595242,-0.01393563 ,-0.00757774,-0.01196144,-0.02771370,0.05542773,0.04922297,-0.18404417 ,0.01782103,0.01696230,-0.02330891,-0.17481708,-0.13638178,0.26218574, 0.00138079,-0.00092907,-0.00093197,-0.00001164,0.00019496,-0.00006840, 0.00030190,0.00016940,0.00136567,-0.00001979,0.00004122,0.00005208,-0. 00009814,-0.00010554,-0.00008032,-0.01671464,-0.00025498,-0.01297350,- 0.00033824,-0.00045742,-0.00012762,0.00014503,0.00003145,-0.00046484,- 0.02782694,0.00928523,0.01096498,-0.00024063,-0.00050692,-0.00000798,- 0.17614953,0.07603695,-0.00616441,0.22168117,0.00172280,-0.00094252,-0 .00100611,0.00002492,0.00017374,0.00001453,-0.00020350,0.00039274,0.00 183821,0.00004121,-0.00009081,-0.00002531,-0.00009139,0.00000652,-0.00 018097,-0.00779427,0.00250994,-0.00455313,-0.00070206,0.00016917,-0.00 027972,-0.00007508,0.00017261,0.00006857,0.00493059,0.00288219,-0.0033 7625,-0.00098692,0.00005060,-0.00044208,0.07606236,-0.07500219,0.00930 895,-0.09046365,0.08419178,0.00209958,-0.00147970,-0.00199521,0.000039 73,0.00015823,0.00008666,0.00011242,0.00046614,0.00231722,0.00005208,- 0.00002530,0.00001919,-0.00011818,-0.00009145,-0.00022407,-0.01913548, 0.00033920,-0.01042942,-0.00035855,-0.00004706,0.00035887,-0.00058247, 0.00004071,-0.00068284,0.02699561,-0.00954470,-0.00430147,0.00003768,- 0.00097603,-0.00082859,-0.01222158,0.00896013,-0.03025569,0.00809722,- 0.00682270,0.04535820,0.00186783,-0.00295137,-0.00260232,-0.00005190,- 0.00000050,0.00000114,-0.00001668,0.00091607,0.00357041,-0.00009823,-0 .00009140,-0.00011832,-0.00018211,-0.00017420,-0.00026670,-0.00869845, -0.01322178,-0.00865398,-0.00009690,-0.00027756,-0.00037404,0.00045796 ,0.00012498,0.00020601,0.00134689,-0.01839502,0.01064004,-0.00034364,0 .00073231,0.00219860,-0.03776202,-0.01744145,0.01647938,-0.00036753,0. 01857708,-0.00627186,0.04844376,0.00296176,-0.00149845,-0.00167086,0.0 0000581,0.00016426,-0.00007660,0.00018468,0.00067232,0.00329520,-0.000 10558,0.00000647,-0.00009153,-0.00017410,-0.00017417,-0.00017910,-0.01 440956,-0.01742453,-0.01252211,-0.00019718,-0.00037489,-0.00028676,0.0 0011324,-0.00015577,-0.00052579,-0.00468310,-0.00786849,0.01012185,0.0 0037424,0.00070122,0.00085014,-0.01942200,-0.19108865,0.06706959,0.005 86227,-0.01613354,0.00689286,0.03223074,0.23329578,0.00516557,-0.00306 043,-0.00303835,-0.00005031,-0.00007062,0.00014706,-0.00006171,0.00155 943,0.00596866,-0.00008042,-0.00018107,-0.00022427,-0.00026669,-0.0001 7916,-0.00045991,-0.01459137,-0.01477406,-0.00867155,-0.00027938,-0.00 026682,-0.00043528,-0.00012373,-0.00076764,-0.00011191,0.01926812,0.02 244947,-0.02242900,0.00260082,0.00194135,-0.00032355,0.00828393,0.0597 2018,-0.03892278,-0.00130705,0.00526603,0.00238895,-0.01366348,-0.0709 1740,0.06982292,0.07880136,-0.00590239,-0.04532577,-0.00137834,-0.0020 8672,-0.00088412,-0.02334313,0.03518650,0.13112363,-0.01671811,-0.0077 9500,-0.01913694,-0.00869300,-0.01440708,-0.01458548,-0.06185853,-0.00 389526,-0.04038171,0.00306411,0.00262926,0.00508816,0.00143706,0.00154 117,0.00161206,-0.22839192,0.10542153,-0.03971035,-0.01199280,0.018151 60,-0.00375419,-0.04023003,0.02760922,0.09445314,-0.00141109,-0.000981 65,0.00097364,-0.00428502,-0.00313975,-0.00556907,0.43734623,0.0111325 1,-0.00038228,-0.01450305,-0.00030648,-0.00045883,-0.00044883,-0.00284 281,-0.02846847,0.01575344,-0.00025848,0.00250795,0.00033461,-0.013219 93,-0.01742753,-0.01477381,-0.00390516,0.00010475,-0.00464254,0.000267 38,0.00016585,0.00049235,0.00005982,0.00000388,0.00009248,0.13772236,- 0.12889760,0.00894961,0.02663201,-0.01354461,0.00865962,0.00613045,0.0 0702161,-0.00149822,0.00078466,0.00139921,0.00195747,-0.00049269,-0.00 050749,-0.00083961,-0.14880175,0.42119688,0.05891454,-0.01540044,-0.06 668508,-0.00069426,-0.00029427,-0.00144709,0.00104508,0.02412511,0.066 97603,-0.01297677,-0.00455417,-0.01043092,-0.00865012,-0.01252197,-0.0 0866782,-0.04038171,-0.00463621,-0.03438444,0.00214841,0.00207650,0.00 339386,0.00082835,0.00097783,0.00157176,0.06553088,-0.01281574,-0.0777 9755,-0.01417360,0.01483498,0.00099730,0.02396502,0.00259893,0.0475293 7,0.00146928,-0.00000264,-0.00203257,-0.00200368,-0.00225747,-0.004201 08,-0.16723369,-0.07170395,0.26932410,-0.00361836,0.00037533,0.0022622 6,0.00007062,-0.00001674,0.00004856,-0.00146772,-0.01154870,-0.0105300 8,-0.00033787,-0.00070205,-0.00035834,-0.00009706,-0.00019713,-0.00027 967,0.00306325,0.00026674,0.00214743,-0.00014234,-0.00009979,-0.000269 15,-0.00010817,-0.00007141,-0.00010210,-0.01403430,0.03037818,-0.00678 809,-0.00177531,0.00215157,0.00080506,-0.00072511,-0.00098069,-0.00388 851,-0.00001279,-0.00003829,-0.00011755,-0.00043214,0.00024701,0.00070 431,-0.02702186,0.00351013,0.00639801,0.04521722,-0.00348885,-0.000612 44,0.00104557,-0.00001714,0.00016720,-0.00008771,-0.00813987,-0.019384 41,-0.01594142,-0.00045730,0.00016897,-0.00004716,-0.00027757,-0.00037 482,-0.00026698,0.00262850,0.00016551,0.00207595,-0.00009979,-0.000206 84,-0.00021916,-0.00000010,-0.00001915,-0.00014559,0.01101701,-0.02061 143,0.00760807,0.00147700,0.00023905,0.00074517,0.00015448,-0.00124474 ,-0.00384643,0.00013706,0.00015035,0.00031974,0.00027858,0.00029524,0. 00004975,0.01166444,-0.20239020,0.05282062,-0.01165999,0.25169871,-0.0 0637198,-0.00173549,0.00156210,0.00009750,-0.00010578,0.00002176,-0.00 553396,-0.01821393,-0.01393490,-0.00012702,-0.00027954,0.00035913,-0.0 0037418,-0.00028672,-0.00043557,0.00508925,0.00049161,0.00339416,-0.00 026931,-0.00021926,-0.00046708,-0.00016420,-0.00017241,-0.00018848,-0. 01302347,0.00678573,0.00569547,0.00084052,0.00175717,0.00157088,0.0003 1652,-0.00218608,-0.00702351,0.00007388,0.00018268,0.00013911,0.000636 95,0.00007922,0.00052229,0.01197877,0.04758595,-0.03838591,0.00257256, -0.05243285,0.05465649,-0.00209310,-0.00019382,0.00038064,0.00008058,0 .00006117,0.00009162,0.00306388,-0.00105528,-0.00757549,0.00014499,-0. 00007511,-0.00058271,0.00045787,0.00011313,-0.00012376,0.00143693,0.00 005945,0.00082831,-0.00010820,-0.00000015,-0.00016415,-0.00007619,-0.0 0004249,0.00004644,-0.03278982,0.00312748,0.02414403,-0.00064856,-0.00 034528,-0.00053095,-0.00200059,0.00218135,-0.00079586,-0.00031785,-0.0 0002235,0.00039776,0.00021836,0.00015166,-0.00002958,-0.09532537,-0.01 641066,0.08581535,0.00142196,-0.00321677,0.00425787,0.12653566,-0.0019 6991,-0.00017745,0.00088932,0.00004035,0.00019432,-0.00003566,0.000891 62,0.00001341,-0.01196022,0.00003150,0.00017273,0.00004076,0.00012490, -0.00015615,-0.00076806,0.00154074,0.00000357,0.00097751,-0.00007138,- 0.00001913,-0.00017229,-0.00004250,-0.00005352,0.00002279,0.00801370,0 .00373625,-0.00712384,0.00035552,-0.00024462,-0.00095109,0.00186473,0. 00054303,-0.00086867,0.00017426,0.00007007,-0.00014737,0.00018677,0.00 009049,0.00007008,-0.01519254,-0.04032287,0.02675256,-0.01161498,-0.00 804081,0.01874991,0.01566767,0.04419034,-0.00302346,-0.00042097,0.0007 1459,0.00006429,0.00020940,-0.00002617,0.00095029,-0.00546876,-0.02771 711,-0.00046507,0.00006864,-0.00068319,0.00020601,-0.00052624,-0.00011 216,0.00161261,0.00009220,0.00157220,-0.00010213,-0.00014562,-0.000188 49,0.00004644,0.00002276,0.00003838,0.00788758,-0.00204011,-0.00019309 ,-0.00067036,-0.00086677,-0.00012597,0.00058324,0.00141389,-0.00058668 ,0.00010230,0.00001076,0.00008158,0.00022132,0.00021862,-0.00003215,0. 09135009,0.02458546,-0.14575743,0.00739550,0.00832238,-0.00748613,-0.1 0615924,-0.02547548,0.18050147||-0.00003754,-0.00000575,-0.00000769,-0 .00000747,0.00000554,0.00002224,0.00000650,0.00004114,0.00001095,0.000 00382,-0.00000478,0.00000255,0.00000288,-0.00000212,-0.00000410,0.0000 5681,-0.00002685,0.00003455,-0.00000415,-0.00000605,-0.00000603,0.0000 0339,0.00000701,0.00000666,-0.00001956,0.00001072,0.00000728,-0.000007 56,-0.00000908,-0.00001135,0.00003513,0.00003176,-0.00003798,0.0000008 3,-0.00001752,-0.00000547,-0.00001521,-0.00000629,0.00000015,-0.000011 29,-0.00002234,0.00000080,-0.00000400,-0.00000263,-0.00000901,-0.00000 258,0.00000723,-0.00000355|||@ WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 04 11:23:04 2017.