Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5500. 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 21-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\spk15\3rd Year Computational Labs\TS PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=-5,140=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=-5,135=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; ------ TS PM6 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.95244 0.93697 0.16683 C 1.39412 -0.94092 0.01286 C 0.22095 -1.57288 -0.12823 C -1.69288 -0.48808 -0.14966 C -1.54289 0.98891 0.00497 C -0.37574 1.61767 0.1445 H 1.46528 1.20357 1.11706 H 2.03067 -1.20376 -0.85683 H 0.25857 -2.15713 -1.0705 H -2.2433 -0.68583 -1.09568 H -2.48406 1.5398 -0.00401 H -0.3273 2.70168 0.25372 H -2.36039 -0.85776 0.65952 H 0.14117 -2.32966 0.67896 H 1.91228 -1.37449 0.89273 H 1.58268 1.3749 -0.63817 Add virtual bond connecting atoms C2 and C1 Dist= 3.66D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9353 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4926 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1122 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.1122 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.34 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1093 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.1093 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1093 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.1093 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4926 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1122 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.1122 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3331 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0906 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 130.1218 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 101.2635 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 101.254 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.287 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 108.2907 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 105.2308 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 105.4377 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 115.0393 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 115.0086 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 107.9432 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 107.9464 calculate D2E/DX2 analytically ! ! A12 A(8,2,15) 105.1401 calculate D2E/DX2 analytically ! ! A13 A(2,3,9) 107.9466 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 107.9435 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 105.1412 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 108.2874 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 108.291 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 105.2315 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 124.4409 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 114.348 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 121.2112 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 124.4406 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 114.348 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 121.2114 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0378 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 118.8383 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -118.7491 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 125.9281 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -115.2715 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) 7.1412 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) -125.847 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,8) -7.0465 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,15) 115.3661 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -0.0003 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 179.9969 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -123.1967 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 56.8005 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,5) 123.1853 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,12) -56.8175 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 123.3658 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,14) -123.4631 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0667 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,14) 113.1044 calculate D2E/DX2 analytically ! ! D20 D(15,2,3,9) -113.2364 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,14) -0.0652 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -123.1954 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 56.8019 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,6) 123.1855 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,11) -56.8171 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,1) -0.0116 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,12) 179.9914 calculate D2E/DX2 analytically ! ! D28 D(11,5,6,1) 179.9912 calculate D2E/DX2 analytically ! ! D29 D(11,5,6,12) -0.0058 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 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 0.952435 0.936975 0.166828 2 6 0 1.394121 -0.940921 0.012862 3 6 0 0.220953 -1.572877 -0.128234 4 6 0 -1.692878 -0.488076 -0.149660 5 6 0 -1.542887 0.988905 0.004967 6 6 0 -0.375740 1.617666 0.144496 7 1 0 1.465282 1.203567 1.117061 8 1 0 2.030667 -1.203764 -0.856835 9 1 0 0.258570 -2.157128 -1.070504 10 1 0 -2.243296 -0.685827 -1.095680 11 1 0 -2.484060 1.539805 -0.004015 12 1 0 -0.327305 2.701685 0.253723 13 1 0 -2.360386 -0.857755 0.659519 14 1 0 0.141166 -2.329660 0.678955 15 1 0 1.912283 -1.374495 0.892727 16 1 0 1.582675 1.374899 -0.638172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.935274 0.000000 3 C 2.630872 1.340000 0.000000 4 C 3.021360 3.124267 2.200000 0.000000 5 C 2.501106 3.514300 3.113134 1.492609 0.000000 6 C 1.492611 3.113857 3.257298 2.501106 1.333057 7 H 1.112216 2.413120 3.287515 3.800027 3.214329 8 H 2.606383 1.109347 1.985490 3.857083 4.280279 9 H 3.403809 1.985527 1.109341 2.727973 3.781457 10 H 3.800015 3.811134 2.792013 1.112214 2.122905 11 H 3.493149 4.603756 4.125689 2.181624 1.090586 12 H 2.181625 4.036074 4.326472 3.493148 2.114978 13 H 3.799814 3.810697 2.792001 1.112205 2.122946 14 H 3.404605 1.985491 1.109343 2.727957 3.781953 15 H 2.605980 1.109343 1.985526 3.856098 4.279250 16 H 1.112207 2.412969 3.286900 3.799812 3.214305 6 7 8 9 10 6 C 0.000000 7 H 2.122904 0.000000 8 H 3.841084 3.164043 0.000000 9 H 4.015924 4.187585 2.023583 0.000000 10 H 3.214325 4.713765 4.311852 2.902533 0.000000 11 H 2.114978 4.119122 5.351376 4.725117 2.490610 12 H 1.090584 2.490597 4.695306 5.069999 4.119120 13 H 3.214309 4.369683 4.658369 3.397099 1.767482 14 H 4.016743 3.798541 2.682631 1.761862 3.396642 15 H 3.840303 2.626126 1.761854 2.683572 4.657989 16 H 2.122945 1.767478 2.626407 3.796760 4.369664 11 12 13 14 15 11 H 0.000000 12 H 2.463328 0.000000 13 H 2.490756 4.119187 0.000000 14 H 4.725570 5.070968 2.902524 0.000000 15 H 5.350244 4.694605 4.310117 2.023585 0.000000 16 H 4.119185 2.490755 4.713437 4.187665 3.164090 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 -0.173156 -1.414824 -0.000057 2 6 0 -1.781783 -0.338905 0.000307 3 6 0 -1.360175 0.933041 -0.000345 4 6 0 0.777476 1.453087 0.000132 5 6 0 1.680328 0.264500 0.000074 6 6 0 1.260901 -1.000855 -0.000120 7 1 0 -0.348005 -2.067296 0.883534 8 1 0 -2.441663 -0.480673 -0.880096 9 1 0 -1.803990 1.439810 -0.881736 10 1 0 1.026872 2.080834 -0.883471 11 1 0 2.743506 0.507460 0.000158 12 1 0 1.968452 -1.830761 -0.000294 13 1 0 1.026531 2.080568 0.884011 14 1 0 -1.804618 1.440863 0.880126 15 1 0 -2.440343 -0.480269 0.881758 16 1 0 -0.348293 -2.066802 -0.883944 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7708182 3.1681679 1.9983724 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 139.8399012533 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) = 0.205915026554 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0099 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=1.56D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.28D-04 Max=4.42D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.60D-05 Max=8.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.61D-05 Max=1.03D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.29D-06 Max=1.61D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=3.06D-07 Max=2.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 39 RMS=4.61D-08 Max=2.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 -- -1.02701 -0.99374 -0.90187 -0.80176 -0.71609 Alpha occ. eigenvalues -- -0.62289 -0.58901 -0.58019 -0.51076 -0.50901 Alpha occ. eigenvalues -- -0.49075 -0.48967 -0.44301 -0.40196 -0.39628 Alpha occ. eigenvalues -- -0.34653 -0.32273 Alpha virt. eigenvalues -- 0.02688 0.05388 0.07852 0.16988 0.18114 Alpha virt. eigenvalues -- 0.19585 0.20618 0.21752 0.22147 0.22252 Alpha virt. eigenvalues -- 0.22490 0.23100 0.23278 0.23365 0.23832 Alpha virt. eigenvalues -- 0.24539 0.25377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.189461 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.290795 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.229592 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243829 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.161443 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.170312 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 H 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 H 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 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.875030 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866759 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.881046 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.873595 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863533 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858147 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.873593 0.000000 0.000000 0.000000 14 H 0.000000 0.881049 0.000000 0.000000 15 H 0.000000 0.000000 0.866789 0.000000 16 H 0.000000 0.000000 0.000000 0.875028 Mulliken charges: 1 1 C -0.189461 2 C -0.290795 3 C -0.229592 4 C -0.243829 5 C -0.161443 6 C -0.170312 7 H 0.124970 8 H 0.133241 9 H 0.118954 10 H 0.126405 11 H 0.136467 12 H 0.141853 13 H 0.126407 14 H 0.118951 15 H 0.133211 16 H 0.124972 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.060481 2 C -0.024343 3 C 0.008313 4 C 0.008983 5 C -0.024976 6 C -0.028458 APT charges: 1 1 C -0.189461 2 C -0.290795 3 C -0.229592 4 C -0.243829 5 C -0.161443 6 C -0.170312 7 H 0.124970 8 H 0.133241 9 H 0.118954 10 H 0.126405 11 H 0.136467 12 H 0.141853 13 H 0.126407 14 H 0.118951 15 H 0.133211 16 H 0.124972 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.060481 2 C -0.024343 3 C 0.008313 4 C 0.008983 5 C -0.024976 6 C -0.028458 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3408 Y= -0.1009 Z= -0.0001 Tot= 0.3554 N-N= 1.398399012533D+02 E-N=-2.382082229240D+02 KE=-2.077325166820D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 61.625 6.696 46.027 0.005 0.006 19.174 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 0.050113650 -0.037923352 -0.000367801 2 6 0.076475056 0.137074625 0.018653715 3 6 -0.175352077 -0.060405793 -0.017744366 4 6 0.031450763 -0.012987747 0.000827515 5 6 0.010151199 -0.019621495 -0.001246247 6 6 0.006220637 -0.027525797 -0.002269122 7 1 -0.003465189 -0.010446412 -0.004188171 8 1 0.009457940 0.025817956 0.001039778 9 1 -0.027121601 0.005509605 -0.002860064 10 1 0.020895016 -0.009269595 0.004910079 11 1 -0.001018152 -0.000714947 -0.000139971 12 1 0.002724488 -0.000680240 0.000117282 13 1 0.021475240 -0.008411790 -0.003812877 14 1 -0.027330942 0.005194053 0.000258698 15 1 0.009177560 0.025390031 0.005219558 16 1 -0.003853589 -0.010999101 0.001601996 ------------------------------------------------------------------- Cartesian Forces: Max 0.175352077 RMS 0.038334676 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.382686253 RMS 0.088622785 Search for a saddle point. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -1.10531 -0.01990 -0.01349 -0.00767 -0.00167 Eigenvalues --- 0.00316 0.01302 0.01560 0.01778 0.03253 Eigenvalues --- 0.03785 0.04632 0.04875 0.06288 0.07131 Eigenvalues --- 0.08697 0.09605 0.10173 0.10766 0.10863 Eigenvalues --- 0.11595 0.12507 0.13339 0.16127 0.16887 Eigenvalues --- 0.22872 0.24240 0.24650 0.25070 0.25094 Eigenvalues --- 0.25545 0.26219 0.26562 0.27018 0.27193 Eigenvalues --- 0.27949 0.37777 0.40875 0.44189 0.58236 Eigenvalues --- 0.83948 0.96071 Eigenvectors required to have negative eigenvalues: A1 A22 A23 A24 A19 1 -0.56420 -0.48886 0.24888 0.23998 -0.21240 A3 A2 A4 A5 R5 1 0.18111 0.18105 0.15202 0.15188 0.14292 RFO step: Lambda0=3.192728794D-01 Lambda=-1.85890744D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.354 Iteration 1 RMS(Cart)= 0.14325715 RMS(Int)= 0.00538370 Iteration 2 RMS(Cart)= 0.01098527 RMS(Int)= 0.00145349 Iteration 3 RMS(Cart)= 0.00003307 RMS(Int)= 0.00145338 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00145338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65714 -0.16558 0.00000 -0.18280 -0.18280 3.47433 R2 2.82063 -0.11787 0.00000 -0.00329 -0.00329 2.81733 R3 2.10178 -0.00768 0.00000 0.00428 0.00428 2.10606 R4 2.10177 -0.00767 0.00000 0.00381 0.00381 2.10558 R5 2.53223 0.22678 0.00000 0.02810 0.02810 2.56033 R6 2.09636 -0.00151 0.00000 -0.00056 -0.00056 2.09580 R7 2.09635 -0.00150 0.00000 -0.00150 -0.00150 2.09485 R8 2.09635 -0.00139 0.00000 -0.01822 -0.01822 2.07813 R9 2.09635 -0.00139 0.00000 -0.01876 -0.01876 2.07759 R10 2.82062 0.02273 0.00000 -0.06623 -0.06623 2.75439 R11 2.10178 -0.01287 0.00000 -0.01879 -0.01879 2.08299 R12 2.10176 -0.01287 0.00000 -0.02112 -0.02112 2.08064 R13 2.51911 -0.04863 0.00000 -0.00962 -0.00962 2.50949 R14 2.06091 0.00052 0.00000 0.00638 0.00638 2.06729 R15 2.06090 -0.00054 0.00000 0.00751 0.00751 2.06841 A1 2.27105 -0.38269 0.00000 0.11369 0.11301 2.38407 A2 1.76738 0.11428 0.00000 -0.02681 -0.02772 1.73966 A3 1.76722 0.11430 0.00000 -0.03395 -0.03444 1.73278 A4 1.88996 0.11308 0.00000 -0.02262 -0.02356 1.86641 A5 1.89003 0.11301 0.00000 -0.02248 -0.02286 1.86716 A6 1.83662 -0.03043 0.00000 -0.03349 -0.03472 1.80191 A7 1.84023 -0.13804 0.00000 -0.00837 -0.00833 1.83190 A8 2.00781 0.01622 0.00000 -0.01656 -0.01657 1.99125 A9 2.00728 0.01623 0.00000 -0.01470 -0.01469 1.99259 A10 1.88396 0.06433 0.00000 0.01386 0.01371 1.89768 A11 1.88402 0.06423 0.00000 0.01957 0.01948 1.90350 A12 1.83504 -0.01215 0.00000 0.01029 0.00991 1.84495 A13 1.88402 0.04297 0.00000 0.07146 0.06849 1.95252 A14 1.88397 0.04298 0.00000 0.07311 0.07015 1.95412 A15 1.83506 -0.01237 0.00000 0.01268 0.00709 1.84215 A16 1.88997 0.02492 0.00000 0.05912 0.05652 1.94649 A17 1.89003 0.02491 0.00000 0.07296 0.07040 1.96043 A18 1.83664 0.00335 0.00000 0.02498 0.02018 1.85681 A19 2.17190 -0.17385 0.00000 -0.00410 -0.00448 2.16742 A20 1.99575 0.08575 0.00000 0.00594 0.00556 2.00131 A21 2.11553 0.08810 0.00000 -0.00184 -0.00222 2.11332 A22 2.17190 -0.31443 0.00000 0.08250 0.07956 2.25146 A23 1.99575 0.15437 0.00000 -0.04835 -0.05131 1.94444 A24 2.11554 0.16006 0.00000 -0.03414 -0.03711 2.07843 D1 0.00066 -0.00003 0.00000 0.00285 0.00272 0.00338 D2 2.07412 -0.00533 0.00000 0.00487 0.00475 2.07887 D3 -2.07256 0.00530 0.00000 -0.00735 -0.00744 -2.08000 D4 2.19786 -0.01541 0.00000 0.03301 0.03284 2.23070 D5 -2.01187 -0.02071 0.00000 0.03504 0.03486 -1.97700 D6 0.12464 -0.01007 0.00000 0.02282 0.02268 0.14731 D7 -2.19644 0.01535 0.00000 -0.01907 -0.01880 -2.21525 D8 -0.12298 0.01005 0.00000 -0.01704 -0.01677 -0.13976 D9 2.01352 0.02068 0.00000 -0.02926 -0.02896 1.98456 D10 0.00000 -0.00002 0.00000 -0.02259 -0.02253 -0.02254 D11 3.14154 0.00000 0.00000 0.12389 0.12377 -3.01787 D12 -2.15019 0.03931 0.00000 -0.05922 -0.05903 -2.20922 D13 0.99136 0.03933 0.00000 0.08726 0.08727 1.07863 D14 2.14999 -0.03937 0.00000 0.00268 0.00269 2.15268 D15 -0.99165 -0.03935 0.00000 0.14916 0.14900 -0.84265 D16 2.15314 -0.01392 0.00000 -0.04280 -0.04427 2.10887 D17 -2.15484 0.01393 0.00000 0.04288 0.04435 -2.11049 D18 -0.00116 0.01057 0.00000 -0.02598 -0.02730 -0.02846 D19 1.97404 0.03842 0.00000 0.05971 0.06132 2.03536 D20 -1.97635 -0.03843 0.00000 -0.05432 -0.05593 -2.03228 D21 -0.00114 -0.01059 0.00000 0.03136 0.03269 0.03155 D22 -2.15017 0.01455 0.00000 0.04965 0.05157 -2.09859 D23 0.99138 0.01454 0.00000 -0.00122 0.00061 0.99199 D24 2.14999 -0.01454 0.00000 -0.04625 -0.04808 2.10191 D25 -0.99165 -0.01454 0.00000 -0.09712 -0.09905 -1.09069 D26 -0.00020 0.00001 0.00000 0.02671 0.02672 0.02651 D27 3.14144 -0.00001 0.00000 -0.12932 -0.12922 3.01222 D28 3.14144 0.00001 0.00000 0.08090 0.08080 -3.06095 D29 -0.00010 -0.00001 0.00000 -0.07514 -0.07514 -0.07524 Item Value Threshold Converged? Maximum Force 0.382686 0.000450 NO RMS Force 0.088623 0.000300 NO Maximum Displacement 0.399430 0.001800 NO RMS Displacement 0.136362 0.001200 NO Predicted change in Energy= 3.242210D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.914604 0.822949 0.174703 2 6 0 1.495822 -0.914564 0.021549 3 6 0 0.367034 -1.649262 -0.125839 4 6 0 -1.904247 -0.392361 -0.138745 5 6 0 -1.618220 1.026968 0.029102 6 6 0 -0.397976 1.529930 0.175824 7 1 0 1.441306 1.114664 1.112547 8 1 0 2.155334 -1.096003 -0.851445 9 1 0 0.365585 -2.213085 -1.069998 10 1 0 -2.419904 -0.590992 -1.092496 11 1 0 -2.495219 1.678775 -0.023551 12 1 0 -0.266491 2.616557 0.173078 13 1 0 -2.558495 -0.783936 0.655544 14 1 0 0.260370 -2.402828 0.667553 15 1 0 2.056361 -1.285001 0.903280 16 1 0 1.535736 1.291191 -0.623069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.838538 0.000000 3 C 2.549898 1.354868 0.000000 4 C 3.085635 3.443669 2.595897 0.000000 5 C 2.545195 3.669722 3.335782 1.457559 0.000000 6 C 1.490868 3.096098 3.283824 2.462318 1.327966 7 H 1.114479 2.304565 3.213557 3.876800 3.246882 8 H 2.504948 1.109050 2.007639 4.181297 4.418379 9 H 3.326891 2.038398 1.099698 3.055226 3.954926 10 H 3.837181 4.083957 3.133908 1.102269 2.125670 11 H 3.521170 4.759816 4.390761 2.156878 1.093962 12 H 2.147561 3.949370 4.322952 3.439922 2.091577 13 H 3.856903 4.105667 3.149296 1.101029 2.134460 14 H 3.328147 2.039263 1.099414 3.062297 3.962351 15 H 2.505571 1.108547 2.011367 4.191543 4.428536 16 H 1.114225 2.298365 3.203024 3.860362 3.231498 6 7 8 9 10 6 C 0.000000 7 H 2.105434 0.000000 8 H 3.803970 3.042063 0.000000 9 H 4.018116 4.122450 2.121046 0.000000 10 H 3.192983 4.762396 4.609332 3.223452 0.000000 11 H 2.111951 4.135839 5.478361 4.942249 2.510011 12 H 1.094557 2.460661 4.549503 5.026947 4.065370 13 H 3.201867 4.451060 4.958687 3.683776 1.764108 14 H 4.017686 3.737029 2.757904 1.751045 3.682987 15 H 3.804839 2.486058 1.767646 2.759327 4.949921 16 H 2.105818 1.747124 2.476843 3.721417 4.405685 11 12 13 14 15 11 H 0.000000 12 H 2.425969 0.000000 13 H 2.555410 4.129093 0.000000 14 H 4.972965 5.071126 3.250685 0.000000 15 H 5.509979 4.599021 4.648584 2.128541 0.000000 16 H 4.093683 2.374546 4.764843 4.115585 3.039335 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 -0.408496 -1.277938 0.007590 2 6 0 -1.881547 -0.177847 -0.004371 3 6 0 -1.378582 1.080202 -0.002084 4 6 0 1.202878 1.353527 0.004113 5 6 0 1.783014 0.016398 0.006844 6 6 0 1.072272 -1.105262 0.021671 7 1 0 -0.667744 -1.928687 0.874412 8 1 0 -2.530697 -0.300211 -0.895227 9 1 0 -1.705729 1.653779 -0.881470 10 1 0 1.506348 1.924236 -0.888745 11 1 0 2.874954 -0.007640 -0.055122 12 1 0 1.587397 -2.063226 -0.100829 13 1 0 1.518824 1.948278 0.875155 14 1 0 -1.718823 1.657480 0.869523 15 1 0 -2.548385 -0.302752 0.872329 16 1 0 -0.653379 -1.915735 -0.872606 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9616079 2.8382118 1.8897586 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 138.7319936333 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997523 0.000304 0.000236 0.070335 Ang= 8.07 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) = 0.238319613735 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0115 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 0.060196969 -0.027760768 0.003183104 2 6 0.035885328 0.115448589 0.014684538 3 6 -0.111657639 -0.073276291 -0.014804612 4 6 0.004250159 -0.011550149 -0.000179550 5 6 0.005501892 -0.014358997 -0.002330592 6 6 0.012023126 -0.017009925 -0.011252564 7 1 -0.003505874 -0.008114773 -0.001082146 8 1 0.005256033 0.022776063 0.001111747 9 1 -0.024405357 0.008503342 -0.003365456 10 1 0.018937172 -0.009106924 0.002656456 11 1 -0.001034126 0.000345417 0.001317311 12 1 0.002211900 0.000535405 0.005186469 13 1 0.020180676 -0.009063026 -0.001064716 14 1 -0.024750222 0.007968218 0.002337144 15 1 0.004663434 0.022164286 0.004477470 16 1 -0.003753470 -0.007500467 -0.000874603 ------------------------------------------------------------------- Cartesian Forces: Max 0.115448589 RMS 0.029514179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.267802795 RMS 0.062521308 Search for a saddle point. Step number 2 out of a maximum of 78 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 --- -1.13984 -0.01940 -0.00835 -0.00205 0.00167 Eigenvalues --- 0.00317 0.01305 0.01580 0.01780 0.03335 Eigenvalues --- 0.03893 0.04629 0.05158 0.06283 0.07095 Eigenvalues --- 0.08684 0.09594 0.10145 0.10710 0.10861 Eigenvalues --- 0.11754 0.12505 0.13320 0.16126 0.16949 Eigenvalues --- 0.23517 0.24240 0.24650 0.25093 0.25175 Eigenvalues --- 0.25632 0.26295 0.26562 0.27076 0.27227 Eigenvalues --- 0.28307 0.38323 0.41094 0.44171 0.58150 Eigenvalues --- 0.83830 0.96160 Eigenvectors required to have negative eigenvalues: A1 A22 A23 A24 A19 1 0.56214 0.49038 -0.24920 -0.23919 0.21284 A2 A3 A4 A5 R10 1 -0.18423 -0.18278 -0.15609 -0.15358 -0.14177 RFO step: Lambda0=1.652991353D-01 Lambda=-1.37377571D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.334 Iteration 1 RMS(Cart)= 0.09923112 RMS(Int)= 0.00642389 Iteration 2 RMS(Cart)= 0.01369596 RMS(Int)= 0.00094590 Iteration 3 RMS(Cart)= 0.00004670 RMS(Int)= 0.00094571 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00094571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47433 -0.13462 0.00000 -0.23759 -0.23759 3.23674 R2 2.81733 -0.08320 0.00000 -0.00312 -0.00312 2.81421 R3 2.10606 -0.00469 0.00000 0.00661 0.00661 2.11267 R4 2.10558 -0.00462 0.00000 0.01355 0.01355 2.11913 R5 2.56033 0.16650 0.00000 0.02931 0.02931 2.58964 R6 2.09580 -0.00148 0.00000 0.00025 0.00025 2.09605 R7 2.09485 -0.00149 0.00000 -0.00030 -0.00030 2.09455 R8 2.07813 -0.00144 0.00000 -0.01413 -0.01413 2.06400 R9 2.07759 -0.00137 0.00000 -0.01389 -0.01389 2.06370 R10 2.75439 0.02027 0.00000 -0.03842 -0.03842 2.71597 R11 2.08299 -0.00952 0.00000 -0.01539 -0.01539 2.06760 R12 2.08064 -0.00954 0.00000 -0.01431 -0.01431 2.06634 R13 2.50949 -0.02744 0.00000 -0.00372 -0.00372 2.50577 R14 2.06729 0.00097 0.00000 0.00351 0.00351 2.07080 R15 2.06841 0.00078 0.00000 0.00504 0.00504 2.07345 A1 2.38407 -0.26780 0.00000 0.09891 0.09758 2.48165 A2 1.73966 0.08227 0.00000 -0.00523 -0.00760 1.73206 A3 1.73278 0.08162 0.00000 -0.02468 -0.02401 1.70876 A4 1.86641 0.08179 0.00000 -0.01401 -0.01693 1.84947 A5 1.86716 0.08015 0.00000 -0.03595 -0.03574 1.83142 A6 1.80191 -0.01674 0.00000 -0.06043 -0.06128 1.74062 A7 1.83190 -0.09477 0.00000 0.00032 0.00034 1.83225 A8 1.99125 0.00883 0.00000 -0.01504 -0.01507 1.97618 A9 1.99259 0.00924 0.00000 -0.00849 -0.00852 1.98407 A10 1.89768 0.04514 0.00000 0.00808 0.00805 1.90573 A11 1.90350 0.04516 0.00000 0.00940 0.00939 1.91289 A12 1.84495 -0.00741 0.00000 0.00741 0.00725 1.85221 A13 1.95252 0.03180 0.00000 0.04833 0.04652 1.99903 A14 1.95412 0.03168 0.00000 0.04778 0.04596 2.00009 A15 1.84215 -0.01024 0.00000 0.01044 0.00744 1.84959 A16 1.94649 0.02003 0.00000 0.04928 0.04744 1.99393 A17 1.96043 0.02070 0.00000 0.04332 0.04149 2.00192 A18 1.85681 0.00250 0.00000 0.01963 0.01666 1.87348 A19 2.16742 -0.11747 0.00000 -0.00744 -0.00780 2.15962 A20 2.00131 0.05851 0.00000 0.00765 0.00729 2.00859 A21 2.11332 0.05888 0.00000 0.00202 0.00165 2.11497 A22 2.25146 -0.21515 0.00000 0.05259 0.05168 2.30313 A23 1.94444 0.10431 0.00000 -0.02707 -0.02799 1.91645 A24 2.07843 0.10919 0.00000 -0.01581 -0.01672 2.06170 D1 0.00338 0.00013 0.00000 -0.00833 -0.00867 -0.00529 D2 2.07887 -0.00201 0.00000 -0.00652 -0.00687 2.07200 D3 -2.08000 0.00244 0.00000 -0.01536 -0.01567 -2.09567 D4 2.23070 -0.00924 0.00000 0.06089 0.06127 2.29197 D5 -1.97700 -0.01139 0.00000 0.06270 0.06307 -1.91393 D6 0.14731 -0.00693 0.00000 0.05386 0.05427 0.20159 D7 -2.21525 0.00923 0.00000 -0.00838 -0.00844 -2.22369 D8 -0.13976 0.00708 0.00000 -0.00657 -0.00664 -0.14640 D9 1.98456 0.01154 0.00000 -0.01541 -0.01544 1.96912 D10 -0.02254 0.00079 0.00000 0.01571 0.01597 -0.00656 D11 -3.01787 0.00019 0.00000 -0.06134 -0.06104 -3.07892 D12 -2.20922 0.02637 0.00000 -0.06443 -0.06410 -2.27332 D13 1.07863 0.02577 0.00000 -0.14148 -0.14112 0.93751 D14 2.15268 -0.02529 0.00000 0.02582 0.02518 2.17786 D15 -0.84265 -0.02590 0.00000 -0.05123 -0.05184 -0.89449 D16 2.10887 -0.01478 0.00000 -0.03782 -0.03855 2.07032 D17 -2.11049 0.01493 0.00000 0.04012 0.04084 -2.06965 D18 -0.02846 0.00494 0.00000 -0.02451 -0.02519 -0.05366 D19 2.03536 0.03465 0.00000 0.05343 0.05419 2.08955 D20 -2.03228 -0.03462 0.00000 -0.04265 -0.04340 -2.07568 D21 0.03155 -0.00492 0.00000 0.03529 0.03598 0.06753 D22 -2.09859 0.01496 0.00000 0.04051 0.04154 -2.05706 D23 0.99199 0.01537 0.00000 0.09046 0.09155 1.08354 D24 2.10191 -0.01625 0.00000 -0.04832 -0.04942 2.05249 D25 -1.09069 -0.01584 0.00000 0.00163 0.00060 -1.09009 D26 0.02651 0.00099 0.00000 -0.01115 -0.01122 0.01529 D27 3.01222 -0.00149 0.00000 0.07077 0.07079 3.08301 D28 -3.06095 0.00102 0.00000 -0.06428 -0.06430 -3.12525 D29 -0.07524 -0.00146 0.00000 0.01764 0.01771 -0.05753 Item Value Threshold Converged? Maximum Force 0.267803 0.000450 NO RMS Force 0.062521 0.000300 NO Maximum Displacement 0.255048 0.001800 NO RMS Displacement 0.094519 0.001200 NO Predicted change in Energy=-6.695785D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.887533 0.710013 0.160075 2 6 0 1.541406 -0.868189 0.035778 3 6 0 0.456086 -1.689866 -0.121917 4 6 0 -2.039212 -0.327821 -0.154514 5 6 0 -1.658110 1.047996 0.011372 6 6 0 -0.403066 1.452988 0.149632 7 1 0 1.437120 1.061020 1.068164 8 1 0 2.221977 -0.992677 -0.831175 9 1 0 0.442257 -2.247868 -1.060738 10 1 0 -2.537936 -0.544522 -1.103950 11 1 0 -2.488681 1.762803 0.016077 12 1 0 -0.211691 2.531463 0.214159 13 1 0 -2.671038 -0.726422 0.643963 14 1 0 0.328071 -2.430847 0.670016 15 1 0 2.119004 -1.182264 0.928113 16 1 0 1.507881 1.197192 -0.637016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.712811 0.000000 3 C 2.454605 1.370379 0.000000 4 C 3.121203 3.626160 2.843017 0.000000 5 C 2.572284 3.729512 3.461716 1.437230 0.000000 6 C 1.489217 3.030148 3.269467 2.437368 1.325998 7 H 1.117978 2.190557 3.153742 3.938110 3.270692 8 H 2.379595 1.109181 2.026694 4.365505 4.464225 9 H 3.230746 2.077015 1.092220 3.265810 4.052614 10 H 3.860759 4.247913 3.352666 1.094126 2.134046 11 H 3.539481 4.812910 4.540002 2.145189 1.095820 12 H 2.128121 3.829204 4.287015 3.413395 2.081809 13 H 3.867935 4.258482 3.360610 1.093459 2.138867 14 H 3.230795 2.077580 1.092061 3.272094 4.059689 15 H 2.384767 1.108388 2.031137 4.380973 4.481190 16 H 1.121396 2.172458 3.115558 3.891059 3.235145 6 7 8 9 10 6 C 0.000000 7 H 2.093711 0.000000 8 H 3.719424 2.905367 0.000000 9 H 3.984458 4.058413 2.189887 0.000000 10 H 3.181066 4.805925 4.788739 3.432900 0.000000 11 H 2.112726 4.124476 5.522754 5.082855 2.565275 12 H 1.097223 2.368566 4.408518 4.989491 4.075600 13 H 3.184005 4.500206 5.117472 3.861789 1.762385 14 H 3.986168 3.685328 2.812256 1.744141 3.862535 15 H 3.729802 2.348809 1.772467 2.811143 5.120848 16 H 2.082298 1.712071 2.311527 3.630914 4.429473 11 12 13 14 15 11 H 0.000000 12 H 2.411382 0.000000 13 H 2.573662 4.104502 0.000000 14 H 5.093960 5.012352 3.449696 0.000000 15 H 5.544005 4.442256 4.820066 2.198412 0.000000 16 H 4.088882 2.337029 4.775412 4.032734 2.912887 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 -0.530413 -1.149626 0.008130 2 6 0 -1.905581 -0.128568 -0.000522 3 6 0 -1.400816 1.145461 0.000316 4 6 0 1.439407 1.271461 0.001180 5 6 0 1.823899 -0.113383 0.000694 6 6 0 0.958464 -1.117965 0.011054 7 1 0 -0.824958 -1.840434 0.836323 8 1 0 -2.546879 -0.266069 -0.895012 9 1 0 -1.671647 1.741203 -0.874147 10 1 0 1.760161 1.827093 -0.885106 11 1 0 2.904423 -0.295522 -0.010001 12 1 0 1.352157 -2.140478 -0.046993 13 1 0 1.768838 1.836848 0.877231 14 1 0 -1.679608 1.744267 0.869973 15 1 0 -2.568036 -0.266617 0.877329 16 1 0 -0.804210 -1.784572 -0.874711 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2178229 2.6708951 1.8461279 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 138.6320151981 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999439 -0.000557 0.000024 0.033479 Ang= -3.84 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) = 0.241378453469 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0116 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 0.068529742 -0.007512183 0.000245468 2 6 0.010832280 0.089367698 0.010767038 3 6 -0.076857753 -0.076354981 -0.012942355 4 6 -0.009248496 -0.014839602 -0.002154566 5 6 0.004657000 -0.008642281 0.000614480 6 6 0.012177510 -0.011400871 -0.003783392 7 1 -0.005156289 -0.004593740 0.003635103 8 1 0.003730164 0.017735288 0.000682066 9 1 -0.021083921 0.008904945 -0.004446086 10 1 0.016884063 -0.008460802 0.000493149 11 1 -0.000495539 0.000924281 -0.000188543 12 1 0.001762950 0.000811227 0.002736010 13 1 0.017150834 -0.008480395 0.000570781 14 1 -0.021614178 0.008133683 0.003541596 15 1 0.002985502 0.017307475 0.003855348 16 1 -0.004253868 -0.002899744 -0.003626098 ------------------------------------------------------------------- Cartesian Forces: Max 0.089367698 RMS 0.024219077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.207915890 RMS 0.047677305 Search for a saddle point. Step number 3 out of a maximum of 78 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 --- -1.09710 -0.01473 -0.01086 -0.00224 0.00316 Eigenvalues --- 0.00801 0.01314 0.01773 0.01923 0.03631 Eigenvalues --- 0.04449 0.04621 0.05060 0.06275 0.07150 Eigenvalues --- 0.08651 0.09668 0.10147 0.10785 0.10859 Eigenvalues --- 0.12388 0.12510 0.13403 0.16124 0.16849 Eigenvalues --- 0.23163 0.24238 0.24650 0.25089 0.25093 Eigenvalues --- 0.25669 0.26371 0.26562 0.27061 0.27252 Eigenvalues --- 0.28334 0.38678 0.41204 0.44129 0.58203 Eigenvalues --- 0.84428 0.96118 Eigenvectors required to have negative eigenvalues: A1 A22 A23 A24 A19 1 -0.54744 -0.49334 0.25106 0.24255 -0.22106 A2 A3 A4 A5 A7 1 0.19229 0.17562 0.16956 0.15124 -0.13723 RFO step: Lambda0=1.057636453D-01 Lambda=-8.75905853D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.592 Iteration 1 RMS(Cart)= 0.13795908 RMS(Int)= 0.01338612 Iteration 2 RMS(Cart)= 0.02018213 RMS(Int)= 0.00221643 Iteration 3 RMS(Cart)= 0.00021035 RMS(Int)= 0.00220772 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00220772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.23674 -0.09903 0.00000 -0.14946 -0.14946 3.08728 R2 2.81421 -0.06215 0.00000 0.00496 0.00496 2.81917 R3 2.11267 -0.00102 0.00000 0.00845 0.00845 2.12113 R4 2.11913 -0.00104 0.00000 -0.00682 -0.00682 2.11231 R5 2.58964 0.13185 0.00000 0.03753 0.03753 2.62717 R6 2.09605 -0.00023 0.00000 -0.00129 -0.00129 2.09475 R7 2.09455 -0.00024 0.00000 -0.00029 -0.00029 2.09426 R8 2.06400 -0.00046 0.00000 -0.01649 -0.01649 2.04750 R9 2.06370 -0.00042 0.00000 -0.01633 -0.01633 2.04737 R10 2.71597 0.02398 0.00000 -0.05129 -0.05129 2.66468 R11 2.06760 -0.00645 0.00000 -0.01742 -0.01742 2.05018 R12 2.06634 -0.00640 0.00000 -0.02014 -0.02014 2.04620 R13 2.50577 -0.01527 0.00000 0.00260 0.00260 2.50837 R14 2.07080 0.00098 0.00000 0.01065 0.01065 2.08145 R15 2.07345 0.00127 0.00000 0.01570 0.01570 2.08915 A1 2.48165 -0.20792 0.00000 0.01809 0.01748 2.49913 A2 1.73206 0.07091 0.00000 -0.02717 -0.02748 1.70458 A3 1.70876 0.06554 0.00000 0.01967 0.01915 1.72791 A4 1.84947 0.06674 0.00000 -0.03626 -0.03652 1.81295 A5 1.83142 0.06007 0.00000 0.00049 -0.00013 1.83129 A6 1.74062 -0.00952 0.00000 0.04718 0.04753 1.78816 A7 1.83225 -0.06727 0.00000 0.05498 0.05554 1.88779 A8 1.97618 0.00569 0.00000 -0.04234 -0.04362 1.93256 A9 1.98407 0.00583 0.00000 -0.05455 -0.05556 1.92851 A10 1.90573 0.03235 0.00000 0.01553 0.01628 1.92201 A11 1.91289 0.03255 0.00000 0.01146 0.01249 1.92538 A12 1.85221 -0.00542 0.00000 0.01786 0.01578 1.86798 A13 1.99903 0.02279 0.00000 0.06372 0.05925 2.05829 A14 2.00009 0.02268 0.00000 0.06351 0.05905 2.05914 A15 1.84959 -0.00754 0.00000 0.02026 0.01401 1.86359 A16 1.99393 0.01541 0.00000 0.05345 0.04848 2.04241 A17 2.00192 0.01537 0.00000 0.07414 0.06923 2.07115 A18 1.87348 0.00213 0.00000 0.02920 0.02248 1.89596 A19 2.15962 -0.08391 0.00000 0.03648 0.03331 2.19293 A20 2.00859 0.04232 0.00000 -0.00793 -0.01120 1.99740 A21 2.11497 0.04159 0.00000 -0.02868 -0.03179 2.08318 A22 2.30313 -0.16038 0.00000 0.12375 0.11863 2.42177 A23 1.91645 0.07826 0.00000 -0.07138 -0.07677 1.83968 A24 2.06170 0.08185 0.00000 -0.06431 -0.06946 1.99224 D1 -0.00529 0.00082 0.00000 0.02011 0.02018 0.01489 D2 2.07200 0.00028 0.00000 0.05111 0.05036 2.12236 D3 -2.09567 0.00192 0.00000 0.00037 0.00141 -2.09426 D4 2.29197 -0.00817 0.00000 -0.08307 -0.08306 2.20891 D5 -1.91393 -0.00871 0.00000 -0.05207 -0.05287 -1.96680 D6 0.20159 -0.00707 0.00000 -0.10282 -0.10183 0.09976 D7 -2.22369 0.00707 0.00000 -0.03550 -0.03574 -2.25943 D8 -0.14640 0.00652 0.00000 -0.00450 -0.00555 -0.15195 D9 1.96912 0.00816 0.00000 -0.05524 -0.05451 1.91461 D10 -0.00656 -0.00037 0.00000 -0.03857 -0.03864 -0.04521 D11 -3.07892 -0.00098 0.00000 0.18290 0.18320 -2.89572 D12 -2.27332 0.01824 0.00000 0.06405 0.06371 -2.20961 D13 0.93751 0.01763 0.00000 0.28552 0.28555 1.22306 D14 2.17786 -0.01690 0.00000 0.02484 0.02470 2.20256 D15 -0.89449 -0.01751 0.00000 0.24631 0.24654 -0.64796 D16 2.07032 -0.01368 0.00000 -0.07093 -0.07215 1.99817 D17 -2.06965 0.01401 0.00000 0.06375 0.06511 -2.00455 D18 -0.05366 0.00109 0.00000 -0.06060 -0.06220 -0.11586 D19 2.08955 0.02878 0.00000 0.07408 0.07505 2.16461 D20 -2.07568 -0.02887 0.00000 -0.09720 -0.09824 -2.17393 D21 0.06753 -0.00118 0.00000 0.03748 0.03902 0.10654 D22 -2.05706 0.01469 0.00000 0.06749 0.06991 -1.98714 D23 1.08354 0.01471 0.00000 -0.08166 -0.08006 1.00348 D24 2.05249 -0.01493 0.00000 -0.08377 -0.08537 1.96712 D25 -1.09009 -0.01491 0.00000 -0.23293 -0.23535 -1.32544 D26 0.01529 0.00041 0.00000 0.03327 0.03309 0.04838 D27 3.08301 -0.00010 0.00000 -0.20244 -0.20108 2.88192 D28 -3.12525 0.00039 0.00000 0.19114 0.18979 -2.93546 D29 -0.05753 -0.00012 0.00000 -0.04456 -0.04439 -0.10192 Item Value Threshold Converged? Maximum Force 0.207916 0.000450 NO RMS Force 0.047677 0.000300 NO Maximum Displacement 0.378795 0.001800 NO RMS Displacement 0.133251 0.001200 NO Predicted change in Energy=-7.492980D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.902680 0.639578 0.166111 2 6 0 1.596708 -0.833315 0.032146 3 6 0 0.587360 -1.774161 -0.137519 4 6 0 -2.239662 -0.239048 -0.119084 5 6 0 -1.701763 1.052442 0.057184 6 6 0 -0.412965 1.342607 0.186491 7 1 0 1.386474 0.945796 1.131550 8 1 0 2.293409 -0.861818 -0.829573 9 1 0 0.540781 -2.303888 -1.081538 10 1 0 -2.720439 -0.447310 -1.069087 11 1 0 -2.429679 1.869953 -0.065372 12 1 0 -0.175330 2.414328 0.055544 13 1 0 -2.842440 -0.663403 0.674037 14 1 0 0.444052 -2.512186 0.642599 15 1 0 2.191260 -1.065948 0.937998 16 1 0 1.511156 1.189373 -0.593448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.633718 0.000000 3 C 2.453111 1.390237 0.000000 4 C 3.275307 3.885069 3.216981 0.000000 5 C 2.639214 3.799555 3.642483 1.410089 0.000000 6 C 1.491840 2.966015 3.289357 2.435535 1.327373 7 H 1.122452 2.101934 3.106007 4.014574 3.271520 8 H 2.275896 1.108496 2.054729 4.630483 4.517979 9 H 3.217389 2.125525 1.083491 3.594544 4.194121 10 H 3.979200 4.472077 3.683733 1.084908 2.134348 11 H 3.559779 4.850666 4.731522 2.118225 1.101456 12 H 2.079440 3.699709 4.261737 3.366357 2.045662 13 H 3.997709 4.488533 3.695394 1.082802 2.150762 14 H 3.220403 2.126000 1.083422 3.598562 4.201644 15 H 2.272678 1.108233 2.056890 4.629715 4.518744 16 H 1.117786 2.118951 3.137483 4.041539 3.280994 6 7 8 9 10 6 C 0.000000 7 H 2.070887 0.000000 8 H 3.635428 2.817091 0.000000 9 H 3.976739 4.021617 2.283584 0.000000 10 H 3.178791 4.863155 5.036651 3.752678 0.000000 11 H 2.099682 4.104840 5.509459 5.222756 2.541986 12 H 1.105533 2.398668 4.196574 4.905846 3.991408 13 H 3.188123 4.547807 5.355106 4.149629 1.760699 14 H 3.975166 3.617301 2.882902 1.739366 4.148203 15 H 3.626002 2.175375 1.782249 2.887058 5.341900 16 H 2.081832 1.746566 2.207954 3.658241 4.561946 11 12 13 14 15 11 H 0.000000 12 H 2.322295 0.000000 13 H 2.671141 4.119276 0.000000 14 H 5.287977 4.999881 3.770945 0.000000 15 H 5.565910 4.300209 5.056665 2.287269 0.000000 16 H 4.033885 2.183103 4.898275 4.045746 2.809687 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 -0.637148 -1.079018 0.014715 2 6 0 -1.940171 -0.093755 -0.005812 3 6 0 -1.489048 1.221212 -0.016292 4 6 0 1.727649 1.187113 0.009496 5 6 0 1.857311 -0.216977 0.017910 6 6 0 0.854467 -1.086316 0.039619 7 1 0 -0.924321 -1.688357 0.912566 8 1 0 -2.565923 -0.289403 -0.899636 9 1 0 -1.692922 1.820718 -0.895485 10 1 0 2.058022 1.707277 -0.883425 11 1 0 2.883943 -0.580859 -0.145871 12 1 0 1.147411 -2.121169 -0.216244 13 1 0 2.058390 1.744530 0.876880 14 1 0 -1.711157 1.841659 0.843659 15 1 0 -2.577569 -0.274806 0.882515 16 1 0 -0.914236 -1.753138 -0.832770 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3946194 2.4294465 1.7483096 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 137.8326373148 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999623 0.002784 -0.000161 0.027304 Ang= 3.15 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) = 0.250296173472 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 1.0120 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 0.047333604 0.003632827 0.014482027 2 6 -0.005413333 0.054533161 0.005404359 3 6 -0.037442053 -0.066083336 -0.010199036 4 6 -0.022574326 -0.021308393 0.000793222 5 6 0.008597771 -0.000008339 -0.004788854 6 6 0.019301915 -0.000619120 -0.019928662 7 1 -0.003363225 0.000996721 0.002650041 8 1 0.002280960 0.010768712 -0.000007033 9 1 -0.016447796 0.009224963 -0.005083142 10 1 0.011040583 -0.005826073 -0.001935147 11 1 -0.000743809 0.001546712 0.002298931 12 1 0.000714173 0.003717135 0.009169526 13 1 0.014883289 -0.009444685 0.002952873 14 1 -0.016883108 0.007907190 0.005317004 15 1 0.002210867 0.009966378 0.002593387 16 1 -0.003495512 0.000996147 -0.003719495 ------------------------------------------------------------------- Cartesian Forces: Max 0.066083336 RMS 0.017572101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.149879468 RMS 0.032794320 Search for a saddle point. Step number 4 out of a maximum of 78 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 --- -1.01690 -0.01289 -0.01201 -0.00294 0.00316 Eigenvalues --- 0.00781 0.01448 0.01773 0.02073 0.03529 Eigenvalues --- 0.04313 0.04622 0.05135 0.06280 0.07264 Eigenvalues --- 0.08649 0.09627 0.10026 0.10656 0.10860 Eigenvalues --- 0.12248 0.12518 0.13657 0.16122 0.16284 Eigenvalues --- 0.21962 0.24238 0.24651 0.24969 0.25093 Eigenvalues --- 0.25630 0.26392 0.26562 0.26941 0.27221 Eigenvalues --- 0.28119 0.38603 0.41145 0.44114 0.58128 Eigenvalues --- 0.84410 0.96037 Eigenvectors required to have negative eigenvalues: A1 A22 A23 A24 A19 1 0.56035 0.49161 -0.24029 -0.23157 0.22335 A3 A2 A5 R1 A4 1 -0.19399 -0.17013 -0.16890 0.16557 -0.14726 RFO step: Lambda0=5.845042988D-02 Lambda=-5.12916679D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.765 Iteration 1 RMS(Cart)= 0.11823793 RMS(Int)= 0.03363673 Iteration 2 RMS(Cart)= 0.03145942 RMS(Int)= 0.00489350 Iteration 3 RMS(Cart)= 0.00155908 RMS(Int)= 0.00464406 Iteration 4 RMS(Cart)= 0.00000151 RMS(Int)= 0.00464405 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00464405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08728 -0.05402 0.00000 -0.14659 -0.14659 2.94069 R2 2.81917 -0.04274 0.00000 0.00137 0.00137 2.82054 R3 2.12113 0.00110 0.00000 0.01420 0.01420 2.13532 R4 2.11231 0.00111 0.00000 0.02312 0.02312 2.13543 R5 2.62717 0.08573 0.00000 0.03038 0.03038 2.65755 R6 2.09475 0.00116 0.00000 0.00469 0.00469 2.09944 R7 2.09426 0.00121 0.00000 0.00695 0.00695 2.10121 R8 2.04750 0.00063 0.00000 -0.02390 -0.02390 2.02360 R9 2.04737 0.00068 0.00000 -0.02267 -0.02267 2.02470 R10 2.66468 0.03200 0.00000 -0.03455 -0.03455 2.63014 R11 2.05018 -0.00208 0.00000 -0.02426 -0.02426 2.02592 R12 2.04620 -0.00242 0.00000 -0.02261 -0.02261 2.02359 R13 2.50837 -0.00315 0.00000 0.00286 0.00286 2.51123 R14 2.08145 0.00138 0.00000 0.00894 0.00894 2.09039 R15 2.08915 0.00267 0.00000 0.01577 0.01577 2.10492 A1 2.49913 -0.14988 0.00000 0.03245 0.03196 2.53109 A2 1.70458 0.04870 0.00000 0.03723 0.03638 1.74096 A3 1.72791 0.05244 0.00000 0.02476 0.02523 1.75314 A4 1.81295 0.03953 0.00000 -0.02071 -0.02231 1.79064 A5 1.83129 0.04441 0.00000 -0.04961 -0.04974 1.78155 A6 1.78816 -0.00736 0.00000 -0.05396 -0.05506 1.73310 A7 1.88779 -0.04378 0.00000 0.05404 0.05420 1.94199 A8 1.93256 0.00460 0.00000 -0.03354 -0.03453 1.89803 A9 1.92851 0.00531 0.00000 -0.03786 -0.03847 1.89004 A10 1.92201 0.02006 0.00000 0.01458 0.01502 1.93704 A11 1.92538 0.01967 0.00000 0.00218 0.00284 1.92822 A12 1.86798 -0.00451 0.00000 -0.00057 -0.00176 1.86622 A13 2.05829 0.01201 0.00000 0.05355 0.04567 2.10396 A14 2.05914 0.01182 0.00000 0.04941 0.04152 2.10065 A15 1.86359 -0.00274 0.00000 0.06666 0.05728 1.92087 A16 2.04241 0.00700 0.00000 0.06870 0.05842 2.10083 A17 2.07115 0.01044 0.00000 0.04994 0.03968 2.11083 A18 1.89596 0.00227 0.00000 0.06559 0.05384 1.94980 A19 2.19293 -0.05147 0.00000 0.03188 0.03145 2.22438 A20 1.99740 0.02640 0.00000 -0.00245 -0.00287 1.99453 A21 2.08318 0.02509 0.00000 -0.02247 -0.02292 2.06026 A22 2.42177 -0.11391 0.00000 0.13170 0.11493 2.53669 A23 1.83968 0.05505 0.00000 -0.02773 -0.04458 1.79510 A24 1.99224 0.05557 0.00000 -0.02570 -0.04246 1.94978 D1 0.01489 -0.00086 0.00000 -0.01186 -0.01208 0.00280 D2 2.12236 -0.00123 0.00000 0.02005 0.01923 2.14159 D3 -2.09426 -0.00057 0.00000 -0.02573 -0.02535 -2.11961 D4 2.20891 -0.00521 0.00000 0.04785 0.04825 2.25716 D5 -1.96680 -0.00559 0.00000 0.07976 0.07957 -1.88723 D6 0.09976 -0.00492 0.00000 0.03399 0.03498 0.13474 D7 -2.25943 0.00614 0.00000 0.00412 0.00393 -2.25550 D8 -0.15195 0.00577 0.00000 0.03602 0.03525 -0.11671 D9 1.91461 0.00643 0.00000 -0.00975 -0.00934 1.90527 D10 -0.04521 0.00324 0.00000 0.06225 0.06277 0.01756 D11 -2.89572 -0.00118 0.00000 -0.30134 -0.30185 3.08562 D12 -2.20961 0.01264 0.00000 -0.01636 -0.01499 -2.22460 D13 1.22306 0.00822 0.00000 -0.37995 -0.37960 0.84346 D14 2.20256 -0.00854 0.00000 0.06672 0.06636 2.26892 D15 -0.64796 -0.01296 0.00000 -0.29687 -0.29825 -0.94621 D16 1.99817 -0.01177 0.00000 -0.10454 -0.10584 1.89232 D17 -2.00455 0.01133 0.00000 0.12227 0.12389 -1.88066 D18 -0.11586 -0.00212 0.00000 -0.10611 -0.10795 -0.22382 D19 2.16461 0.02099 0.00000 0.12070 0.12178 2.28639 D20 -2.17393 -0.02089 0.00000 -0.11568 -0.11691 -2.29083 D21 0.10654 0.00222 0.00000 0.11114 0.11283 0.21937 D22 -1.98714 0.00891 0.00000 0.17864 0.18091 -1.80623 D23 1.00348 0.01199 0.00000 0.23025 0.23289 1.23637 D24 1.96712 -0.01628 0.00000 -0.07671 -0.07935 1.88777 D25 -1.32544 -0.01320 0.00000 -0.02510 -0.02737 -1.35282 D26 0.04838 0.00090 0.00000 -0.08230 -0.08137 -0.03299 D27 2.88192 0.00250 0.00000 0.30510 0.30386 -3.09740 D28 -2.93546 -0.00198 0.00000 -0.13810 -0.13686 -3.07232 D29 -0.10192 -0.00038 0.00000 0.24929 0.24837 0.14645 Item Value Threshold Converged? Maximum Force 0.149879 0.000450 NO RMS Force 0.032794 0.000300 NO Maximum Displacement 0.423176 0.001800 NO RMS Displacement 0.126090 0.001200 NO Predicted change in Energy=-1.030235D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.904408 0.553937 0.116361 2 6 0 1.636718 -0.816433 0.030312 3 6 0 0.723211 -1.873973 -0.127289 4 6 0 -2.427188 -0.137744 -0.144844 5 6 0 -1.739564 1.060905 0.021125 6 6 0 -0.424411 1.233479 0.101888 7 1 0 1.382788 0.968084 1.052554 8 1 0 2.357248 -0.783839 -0.814698 9 1 0 0.644143 -2.390109 -1.062199 10 1 0 -2.840532 -0.397822 -1.099225 11 1 0 -2.381391 1.961355 -0.008752 12 1 0 -0.158928 2.300578 0.279479 13 1 0 -2.988258 -0.566641 0.660102 14 1 0 0.531143 -2.548830 0.682419 15 1 0 2.232848 -0.952465 0.959006 16 1 0 1.479368 1.142517 -0.658199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556148 0.000000 3 C 2.446824 1.406316 0.000000 4 C 3.412650 4.123909 3.597195 0.000000 5 C 2.693822 3.863128 3.834162 1.391808 0.000000 6 C 1.492564 2.907836 3.320514 2.439721 1.328884 7 H 1.129965 2.072187 3.147119 4.143975 3.289611 8 H 2.183405 1.110976 2.081106 4.874112 4.570071 9 H 3.181847 2.157601 1.070843 3.917622 4.331876 10 H 4.050688 4.636470 3.977933 1.072072 2.143641 11 H 3.576724 4.884959 4.935822 2.104004 1.106184 12 H 2.051352 3.605854 4.286082 3.357151 2.025326 13 H 4.087077 4.674337 4.012992 1.070836 2.148589 14 H 3.175990 2.156093 1.071424 3.905051 4.315508 15 H 2.178084 1.111912 2.075624 4.857796 4.551191 16 H 1.130022 2.082376 3.154814 4.142919 3.290846 6 7 8 9 10 6 C 0.000000 7 H 2.059167 0.000000 8 H 3.556308 2.739605 0.000000 9 H 3.953138 4.036736 2.361375 0.000000 10 H 3.153007 4.932776 5.219855 4.014168 0.000000 11 H 2.090888 4.035096 5.535372 5.403596 2.639253 12 H 1.113876 2.179466 4.128195 4.944448 4.046379 13 H 3.182035 4.649241 5.549472 4.414260 1.773571 14 H 3.944104 3.637442 2.948086 1.755464 4.378275 15 H 3.545987 2.102347 1.786039 2.945518 5.503011 16 H 2.051922 1.722333 2.122737 3.652433 4.607460 11 12 13 14 15 11 H 0.000000 12 H 2.266603 0.000000 13 H 2.684477 4.046100 0.000000 14 H 5.413163 4.914806 4.039276 0.000000 15 H 5.542391 4.094464 5.243868 2.349613 0.000000 16 H 3.999718 2.214579 4.961736 4.040103 2.751733 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 -0.699563 -1.004093 -0.004045 2 6 0 -1.967740 -0.102255 -0.000850 3 6 0 -1.623957 1.261393 -0.000439 4 6 0 1.970503 1.121203 0.002855 5 6 0 1.891799 -0.268356 0.010637 6 6 0 0.792958 -1.015517 -0.004572 7 1 0 -0.950943 -1.690822 0.857368 8 1 0 -2.588462 -0.355801 -0.886675 9 1 0 -1.775210 1.861082 -0.874625 10 1 0 2.233040 1.644183 -0.895424 11 1 0 2.869550 -0.779736 -0.067700 12 1 0 1.032424 -2.101836 0.052759 13 1 0 2.271391 1.660534 0.877657 14 1 0 -1.763215 1.854688 0.880786 15 1 0 -2.571017 -0.351619 0.899274 16 1 0 -0.941563 -1.694928 -0.864935 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6511510 2.2126532 1.6551546 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 137.1866221422 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.001355 -0.000809 0.012128 Ang= -1.40 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) = 0.255871636592 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 1.0123 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 0.031042507 0.033185880 0.005066522 2 6 -0.004578865 0.021512722 0.002257501 3 6 -0.020342284 -0.049261104 -0.005867887 4 6 -0.024494762 -0.030915142 -0.005032920 5 6 0.016417255 0.009669162 -0.005290764 6 6 0.016684119 0.007797547 0.008540126 7 1 -0.004820666 -0.000538344 0.003827776 8 1 0.001976519 0.003768718 -0.000802579 9 1 -0.011399387 0.005686121 -0.006812844 10 1 0.006894221 -0.005707256 -0.004634563 11 1 -0.000658571 0.000930049 0.003623729 12 1 0.000336155 0.003060794 -0.002762373 13 1 0.006634145 -0.006594681 0.005008761 14 1 -0.012247643 0.004497757 0.005964585 15 1 0.002470209 0.003469296 0.001482153 16 1 -0.003912953 -0.000561517 -0.004567222 ------------------------------------------------------------------- Cartesian Forces: Max 0.049261104 RMS 0.013395051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.115038278 RMS 0.024769738 Search for a saddle point. Step number 5 out of a maximum of 78 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 --- -0.94396 -0.01249 -0.00445 -0.00315 0.00318 Eigenvalues --- 0.00724 0.01686 0.01795 0.02183 0.02912 Eigenvalues --- 0.03866 0.04618 0.05511 0.06296 0.07687 Eigenvalues --- 0.08628 0.09616 0.09945 0.10787 0.10859 Eigenvalues --- 0.11851 0.12534 0.13842 0.15415 0.16119 Eigenvalues --- 0.20296 0.24237 0.24651 0.24898 0.25091 Eigenvalues --- 0.25582 0.26431 0.26562 0.26814 0.27204 Eigenvalues --- 0.28005 0.38586 0.41046 0.44083 0.58090 Eigenvalues --- 0.84396 0.95933 Eigenvectors required to have negative eigenvalues: A1 A22 A23 A24 A19 1 0.55889 0.47982 -0.24229 -0.23458 0.22409 R1 A3 A2 A5 A4 1 0.19956 -0.19395 -0.18721 -0.16488 -0.16352 RFO step: Lambda0=3.761765100D-02 Lambda=-3.44632418D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.10812719 RMS(Int)= 0.01991899 Iteration 2 RMS(Cart)= 0.02499185 RMS(Int)= 0.00308986 Iteration 3 RMS(Cart)= 0.00045277 RMS(Int)= 0.00306020 Iteration 4 RMS(Cart)= 0.00000176 RMS(Int)= 0.00306020 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00306020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94069 -0.01146 0.00000 0.18628 0.18628 3.12697 R2 2.82054 -0.02932 0.00000 0.00176 0.00176 2.82230 R3 2.13532 0.00093 0.00000 -0.02612 -0.02612 2.10921 R4 2.13543 0.00085 0.00000 0.01366 0.01366 2.14909 R5 2.65755 0.05871 0.00000 0.00447 0.00447 2.66202 R6 2.09944 0.00200 0.00000 0.00632 0.00632 2.10576 R7 2.10121 0.00214 0.00000 -0.00271 -0.00271 2.09850 R8 2.02360 0.00405 0.00000 -0.00630 -0.00630 2.01730 R9 2.02470 0.00387 0.00000 -0.00866 -0.00866 2.01604 R10 2.63014 0.04319 0.00000 0.00749 0.00749 2.63763 R11 2.02592 0.00285 0.00000 -0.00875 -0.00875 2.01717 R12 2.02359 0.00293 0.00000 -0.00835 -0.00835 2.01524 R13 2.51123 -0.00012 0.00000 0.01324 0.01324 2.52446 R14 2.09039 0.00104 0.00000 0.01112 0.01112 2.10151 R15 2.10492 0.00257 0.00000 0.01410 0.01410 2.11902 A1 2.53109 -0.11504 0.00000 -0.03557 -0.04075 2.49034 A2 1.74096 0.03959 0.00000 0.06866 0.06776 1.80872 A3 1.75314 0.03881 0.00000 -0.06506 -0.07342 1.67972 A4 1.79064 0.03362 0.00000 0.06165 0.06053 1.85117 A5 1.78155 0.03482 0.00000 -0.03585 -0.04529 1.73626 A6 1.73310 -0.00425 0.00000 0.03387 0.03691 1.77001 A7 1.94199 -0.03168 0.00000 0.04754 0.04717 1.98917 A8 1.89803 0.00660 0.00000 -0.06624 -0.06631 1.83172 A9 1.89004 0.00685 0.00000 -0.01130 -0.01313 1.87691 A10 1.93704 0.01180 0.00000 -0.00610 -0.00515 1.93189 A11 1.92822 0.01183 0.00000 0.03380 0.03325 1.96147 A12 1.86622 -0.00439 0.00000 -0.00123 -0.00225 1.86398 A13 2.10396 0.00430 0.00000 0.02098 0.01568 2.11964 A14 2.10065 0.00456 0.00000 0.02802 0.02273 2.12338 A15 1.92087 -0.00002 0.00000 0.05201 0.04627 1.96714 A16 2.10083 0.00318 0.00000 0.01471 0.00949 2.11033 A17 2.11083 0.00243 0.00000 0.02728 0.02207 2.13289 A18 1.94980 0.00197 0.00000 0.04620 0.04069 1.99049 A19 2.22438 -0.03438 0.00000 0.07382 0.07354 2.29791 A20 1.99453 0.01752 0.00000 -0.03103 -0.03131 1.96322 A21 2.06026 0.01689 0.00000 -0.03919 -0.03948 2.02078 A22 2.53669 -0.09044 0.00000 0.07300 0.06451 2.60121 A23 1.79510 0.04563 0.00000 -0.02159 -0.03036 1.76473 A24 1.94978 0.04463 0.00000 -0.03799 -0.04652 1.90326 D1 0.00280 -0.00002 0.00000 -0.04503 -0.04362 -0.04082 D2 2.14159 -0.00135 0.00000 -0.06668 -0.06603 2.07556 D3 -2.11961 0.00064 0.00000 -0.10943 -0.10778 -2.22739 D4 2.25716 -0.00603 0.00000 0.17918 0.18019 2.43736 D5 -1.88723 -0.00736 0.00000 0.15754 0.15778 -1.72945 D6 0.13474 -0.00536 0.00000 0.11479 0.11604 0.25078 D7 -2.25550 0.00664 0.00000 0.21584 0.21395 -2.04155 D8 -0.11671 0.00530 0.00000 0.19420 0.19153 0.07483 D9 1.90527 0.00730 0.00000 0.15144 0.14979 2.05506 D10 0.01756 -0.00057 0.00000 -0.01302 -0.01420 0.00336 D11 3.08562 0.00056 0.00000 0.28867 0.28841 -2.90916 D12 -2.22460 0.00648 0.00000 -0.24042 -0.24133 -2.46593 D13 0.84346 0.00761 0.00000 0.06127 0.06127 0.90473 D14 2.26892 -0.00768 0.00000 -0.28297 -0.28225 1.98667 D15 -0.94621 -0.00655 0.00000 0.01873 0.02035 -0.92585 D16 1.89232 -0.00823 0.00000 -0.10406 -0.10522 1.78710 D17 -1.88066 0.00767 0.00000 0.09552 0.09562 -1.78504 D18 -0.22382 -0.00306 0.00000 -0.04810 -0.04883 -0.27265 D19 2.28639 0.01285 0.00000 0.15149 0.15201 2.43840 D20 -2.29083 -0.01260 0.00000 -0.06428 -0.06427 -2.35511 D21 0.21937 0.00330 0.00000 0.13530 0.13657 0.35594 D22 -1.80623 0.00710 0.00000 0.00734 0.00801 -1.79822 D23 1.23637 0.00893 0.00000 0.04859 0.04943 1.28579 D24 1.88777 -0.00935 0.00000 -0.19096 -0.19180 1.69597 D25 -1.35282 -0.00752 0.00000 -0.14971 -0.15038 -1.50320 D26 -0.03299 0.00009 0.00000 0.07975 0.07851 0.04552 D27 -3.09740 -0.00053 0.00000 -0.23772 -0.23663 2.94915 D28 -3.07232 -0.00169 0.00000 0.03643 0.03534 -3.03698 D29 0.14645 -0.00231 0.00000 -0.28105 -0.27980 -0.13335 Item Value Threshold Converged? Maximum Force 0.115038 0.000450 NO RMS Force 0.024770 0.000300 NO Maximum Displacement 0.281509 0.001800 NO RMS Displacement 0.108085 0.001200 NO Predicted change in Energy=-7.408215D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.907418 0.576638 0.227296 2 6 0 1.695706 -0.870517 0.077466 3 6 0 0.839465 -1.970016 -0.128284 4 6 0 -2.567155 -0.065482 -0.165864 5 6 0 -1.769563 1.061516 0.038843 6 6 0 -0.449468 1.199548 0.190149 7 1 0 1.463236 1.095596 1.044320 8 1 0 2.380079 -0.736443 -0.791651 9 1 0 0.711228 -2.402634 -1.095740 10 1 0 -2.957529 -0.292695 -1.133030 11 1 0 -2.355803 2.006349 0.021076 12 1 0 -0.186079 2.287880 0.130510 13 1 0 -3.075100 -0.555160 0.633794 14 1 0 0.596513 -2.645880 0.660597 15 1 0 2.337521 -0.996474 0.974891 16 1 0 1.361131 1.060774 -0.696334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.654722 0.000000 3 C 2.572256 1.408680 0.000000 4 C 3.555214 4.345028 3.903040 0.000000 5 C 2.727058 3.967661 4.003142 1.395773 0.000000 6 C 1.493498 2.983226 3.436406 2.492317 1.335888 7 H 1.116145 2.203281 3.340968 4.365398 3.385726 8 H 2.220622 1.114319 2.082126 5.031592 4.598033 9 H 3.265727 2.166331 1.067508 4.132159 4.409301 10 H 4.188560 4.842703 4.270841 1.067439 2.149055 11 H 3.568642 4.969332 5.103285 2.090957 1.112071 12 H 2.033089 3.676874 4.387300 3.360904 2.004943 13 H 4.160127 4.813475 4.231596 1.066417 2.161489 14 H 3.266349 2.167990 1.066842 4.165367 4.441810 15 H 2.253614 1.110480 2.099751 5.120929 4.688246 16 H 1.137249 2.107271 3.127380 4.120835 3.215856 6 7 8 9 10 6 C 0.000000 7 H 2.097344 0.000000 8 H 3.566276 2.750955 0.000000 9 H 3.997054 4.169290 2.377757 0.000000 10 H 3.204366 5.119704 5.366890 4.232376 0.000000 11 H 2.076927 4.057285 5.532811 5.485716 2.641900 12 H 1.121338 2.230881 4.072109 4.930494 3.992097 13 H 3.189007 4.846651 5.641253 4.554199 1.790078 14 H 4.012819 3.859676 2.989328 1.776808 4.624477 15 H 3.633957 2.268469 1.786085 2.984900 5.742490 16 H 2.020737 1.743993 2.068170 3.546420 4.546801 11 12 13 14 15 11 H 0.000000 12 H 2.190648 0.000000 13 H 2.730227 4.084436 0.000000 14 H 5.546926 5.023488 4.225230 0.000000 15 H 5.652787 4.227117 5.441284 2.418767 0.000000 16 H 3.901844 2.140869 4.905163 4.020595 2.824642 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 -0.687475 -1.048321 0.042354 2 6 0 -2.042036 -0.098776 0.001912 3 6 0 -1.771831 1.283731 -0.004631 4 6 0 2.127863 1.122375 0.003712 5 6 0 1.922412 -0.258177 0.010629 6 6 0 0.804861 -0.989500 0.039686 7 1 0 -0.962933 -1.869710 0.746074 8 1 0 -2.576490 -0.399864 -0.928363 9 1 0 -1.836026 1.859495 -0.901263 10 1 0 2.390295 1.633238 -0.896053 11 1 0 2.872654 -0.829981 -0.071724 12 1 0 1.062990 -2.060729 -0.168243 13 1 0 2.345447 1.669078 0.893104 14 1 0 -1.874549 1.878546 0.875025 15 1 0 -2.687132 -0.399548 0.854292 16 1 0 -0.857020 -1.548525 -0.964813 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5607414 2.0254608 1.5424530 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 135.5178436112 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004026 0.002172 -0.001587 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) = 0.265008969845 A.U. after 17 cycles NFock= 16 Conv=0.77D-08 -V/T= 1.0128 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 0.030864800 0.000178709 -0.019635837 2 6 -0.013884861 0.041311283 0.008573489 3 6 -0.013827319 -0.028926274 -0.003696593 4 6 -0.013584788 -0.024706793 0.000161520 5 6 0.015539079 0.006086783 0.002448164 6 6 0.014362212 0.008240375 -0.001772914 7 1 -0.004711295 -0.009365169 0.004824588 8 1 -0.000449043 0.004159869 0.002140316 9 1 -0.008477374 0.003869201 -0.005366272 10 1 0.001879575 -0.002067224 -0.004551424 11 1 -0.000214662 0.000396456 -0.002253824 12 1 0.000217789 0.002136214 0.006587208 13 1 0.005155230 -0.006810251 0.004222757 14 1 -0.008958267 0.002289403 0.005536054 15 1 -0.003142234 0.004772878 0.001114502 16 1 -0.000768842 -0.001565461 0.001668264 ------------------------------------------------------------------- Cartesian Forces: Max 0.041311283 RMS 0.011464545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.090137443 RMS 0.021191332 Search for a saddle point. Step number 6 out of a maximum of 78 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 --- -0.87391 -0.01328 -0.00410 -0.00301 0.00326 Eigenvalues --- 0.01139 0.01698 0.01796 0.02124 0.02971 Eigenvalues --- 0.03725 0.04628 0.05795 0.06285 0.07764 Eigenvalues --- 0.08648 0.09726 0.09875 0.10773 0.10849 Eigenvalues --- 0.11605 0.12537 0.14291 0.15144 0.16116 Eigenvalues --- 0.19203 0.24237 0.24651 0.24865 0.25090 Eigenvalues --- 0.25588 0.26439 0.26562 0.26806 0.27192 Eigenvalues --- 0.27961 0.38520 0.40914 0.44062 0.57985 Eigenvalues --- 0.84352 0.95735 Eigenvectors required to have negative eigenvalues: A1 A22 A2 A23 A24 1 -0.57526 -0.48047 0.24565 0.24006 0.22873 A4 A19 R1 R5 R2 1 0.21690 -0.21651 -0.16784 0.13214 -0.13044 RFO step: Lambda0=3.117612542D-02 Lambda=-2.44420980D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.985 Iteration 1 RMS(Cart)= 0.12101069 RMS(Int)= 0.03198011 Iteration 2 RMS(Cart)= 0.03436556 RMS(Int)= 0.00450575 Iteration 3 RMS(Cart)= 0.00165266 RMS(Int)= 0.00437512 Iteration 4 RMS(Cart)= 0.00000615 RMS(Int)= 0.00437512 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00437512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12697 -0.04800 0.00000 0.15378 0.15378 3.28076 R2 2.82230 -0.02831 0.00000 -0.00662 -0.00662 2.81568 R3 2.10921 -0.00317 0.00000 0.02381 0.02381 2.13301 R4 2.14909 -0.00233 0.00000 -0.02789 -0.02789 2.12120 R5 2.66202 0.03729 0.00000 -0.00159 -0.00159 2.66043 R6 2.10576 -0.00144 0.00000 -0.00874 -0.00874 2.09702 R7 2.09850 -0.00146 0.00000 0.00302 0.00302 2.10152 R8 2.01730 0.00431 0.00000 -0.00766 -0.00766 2.00963 R9 2.01604 0.00468 0.00000 -0.00518 -0.00518 2.01086 R10 2.63763 0.03088 0.00000 0.01114 0.01114 2.64877 R11 2.01717 0.00388 0.00000 -0.00555 -0.00555 2.01161 R12 2.01524 0.00384 0.00000 -0.00656 -0.00656 2.00868 R13 2.52446 -0.00587 0.00000 0.00485 0.00485 2.52932 R14 2.10151 0.00049 0.00000 0.00538 0.00538 2.10689 R15 2.11902 0.00177 0.00000 0.00814 0.00814 2.12716 A1 2.49034 -0.09014 0.00000 0.08393 0.07168 2.56201 A2 1.80872 0.03147 0.00000 -0.12708 -0.12569 1.68303 A3 1.67972 0.02024 0.00000 0.06523 0.04772 1.72744 A4 1.85117 0.03739 0.00000 -0.05580 -0.05443 1.79674 A5 1.73626 0.02067 0.00000 0.10089 0.08403 1.82029 A6 1.77001 -0.00228 0.00000 -0.04983 -0.04501 1.72500 A7 1.98917 -0.03000 0.00000 -0.01693 -0.01774 1.97143 A8 1.83172 0.00623 0.00000 0.01384 0.01408 1.84580 A9 1.87691 0.00506 0.00000 -0.04671 -0.04770 1.82921 A10 1.93189 0.01110 0.00000 0.03291 0.03295 1.96484 A11 1.96147 0.01136 0.00000 -0.01448 -0.01623 1.94524 A12 1.86398 -0.00281 0.00000 0.03518 0.03545 1.89943 A13 2.11964 0.00203 0.00000 0.02237 0.01762 2.13726 A14 2.12338 0.00138 0.00000 0.01386 0.00911 2.13249 A15 1.96714 0.00049 0.00000 0.02820 0.02332 1.99047 A16 2.11033 -0.00014 0.00000 0.01780 0.01369 2.12402 A17 2.13289 0.00131 0.00000 0.00604 0.00194 2.13483 A18 1.99049 0.00166 0.00000 0.02562 0.02146 2.01195 A19 2.29791 -0.03337 0.00000 0.03474 0.03471 2.33262 A20 1.96322 0.01637 0.00000 -0.02088 -0.02091 1.94231 A21 2.02078 0.01702 0.00000 -0.01459 -0.01462 2.00616 A22 2.60121 -0.08118 0.00000 0.04718 0.03633 2.63754 A23 1.76473 0.03953 0.00000 -0.00285 -0.01377 1.75097 A24 1.90326 0.04008 0.00000 -0.00109 -0.01199 1.89127 D1 -0.04082 0.00365 0.00000 0.06068 0.06193 0.02112 D2 2.07556 0.00420 0.00000 0.10106 0.10198 2.17754 D3 -2.22739 0.00605 0.00000 0.12728 0.12758 -2.09981 D4 2.43736 -0.00728 0.00000 -0.22338 -0.22202 2.21533 D5 -1.72945 -0.00674 0.00000 -0.18300 -0.18197 -1.91143 D6 0.25078 -0.00488 0.00000 -0.15678 -0.15637 0.09441 D7 -2.04155 0.00126 0.00000 -0.27900 -0.28033 -2.32188 D8 0.07483 0.00181 0.00000 -0.23862 -0.24028 -0.16545 D9 2.05506 0.00366 0.00000 -0.21240 -0.21468 1.84038 D10 0.00336 -0.00240 0.00000 0.00984 0.00726 0.01062 D11 -2.90916 -0.00577 0.00000 -0.33588 -0.33850 3.03553 D12 -2.46593 0.01124 0.00000 0.31087 0.31017 -2.15576 D13 0.90473 0.00786 0.00000 -0.03485 -0.03559 0.86914 D14 1.98667 -0.00272 0.00000 0.34357 0.34691 2.33358 D15 -0.92585 -0.00610 0.00000 -0.00216 0.00115 -0.92471 D16 1.78710 -0.00447 0.00000 -0.08957 -0.09003 1.69707 D17 -1.78504 0.00660 0.00000 0.09802 0.09817 -1.68687 D18 -0.27265 -0.00034 0.00000 -0.11923 -0.11947 -0.39212 D19 2.43840 0.01073 0.00000 0.06836 0.06873 2.50713 D20 -2.35511 -0.01192 0.00000 -0.17678 -0.17700 -2.53210 D21 0.35594 -0.00085 0.00000 0.01081 0.01120 0.36714 D22 -1.79822 0.00230 0.00000 0.18053 0.18081 -1.61740 D23 1.28579 0.00343 0.00000 0.16300 0.16330 1.44909 D24 1.69597 -0.00777 0.00000 0.00497 0.00467 1.70065 D25 -1.50320 -0.00664 0.00000 -0.01256 -0.01284 -1.51604 D26 0.04552 0.00096 0.00000 -0.08480 -0.08447 -0.03895 D27 2.94915 0.00299 0.00000 0.27481 0.27447 -3.05956 D28 -3.03698 -0.00012 0.00000 -0.06672 -0.06639 -3.10337 D29 -0.13335 0.00192 0.00000 0.29289 0.29256 0.15921 Item Value Threshold Converged? Maximum Force 0.090137 0.000450 NO RMS Force 0.021191 0.000300 NO Maximum Displacement 0.288343 0.001800 NO RMS Displacement 0.127469 0.001200 NO Predicted change in Energy=-6.207063D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.867128 0.560314 0.087904 2 6 0 1.787580 -0.910216 0.021899 3 6 0 0.982848 -2.055300 -0.130416 4 6 0 -2.707917 0.021690 -0.143403 5 6 0 -1.818344 1.094640 0.005310 6 6 0 -0.484620 1.186837 0.069710 7 1 0 1.310652 0.943884 1.052383 8 1 0 2.505028 -0.779362 -0.814501 9 1 0 0.807758 -2.508048 -1.076616 10 1 0 -3.058539 -0.285658 -1.100358 11 1 0 -2.357738 2.070392 0.006755 12 1 0 -0.213054 2.258602 0.281010 13 1 0 -3.194669 -0.431987 0.685515 14 1 0 0.685203 -2.653133 0.698026 15 1 0 2.352958 -0.934810 0.979216 16 1 0 1.467326 1.175155 -0.634397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.736101 0.000000 3 C 2.627259 1.407839 0.000000 4 C 3.622784 4.594046 4.235067 0.000000 5 C 2.739359 4.125822 4.217489 1.401669 0.000000 6 C 1.489994 3.092379 3.564401 2.519134 1.338457 7 H 1.128743 2.174178 3.240613 4.292929 3.302984 8 H 2.300387 1.109693 2.100720 5.316658 4.782836 9 H 3.282450 2.172522 1.063453 4.430624 4.587629 10 H 4.187899 5.013422 4.517214 1.064500 2.160047 11 H 3.561837 5.105675 5.310335 2.083831 1.114917 12 H 2.021946 3.756472 4.495464 3.377609 2.001943 13 H 4.223742 5.048950 4.555494 1.062946 2.165073 14 H 3.275910 2.170286 1.064102 4.401811 4.559978 15 H 2.288564 1.112076 2.089015 5.271396 4.739928 16 H 1.122491 2.209538 3.305231 4.359382 3.348333 6 7 8 9 10 6 C 0.000000 7 H 2.060988 0.000000 8 H 3.685886 2.807378 0.000000 9 H 4.078784 4.086732 2.436757 0.000000 10 H 3.187846 5.023534 5.592740 4.459578 0.000000 11 H 2.072005 3.977366 5.695793 5.670641 2.695884 12 H 1.125645 2.155267 4.221059 5.060253 4.059338 13 H 3.216236 4.724990 5.904004 4.840925 1.797021 14 H 4.063081 3.668145 3.018364 1.784775 4.780661 15 H 3.657927 2.149709 1.806851 3.014824 5.833552 16 H 2.075089 1.709754 2.220225 3.767834 4.778551 11 12 13 14 15 11 H 0.000000 12 H 2.170325 0.000000 13 H 2.724531 4.036450 0.000000 14 H 5.661186 5.010579 4.470688 0.000000 15 H 5.671647 4.155693 5.578105 2.411039 0.000000 16 H 3.980407 2.198978 5.104828 4.128299 2.800008 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 -0.648395 -1.013895 -0.014781 2 6 0 -2.141687 -0.128522 0.000794 3 6 0 -1.952887 1.266596 -0.002421 4 6 0 2.279617 1.119405 0.003535 5 6 0 1.982333 -0.250375 0.004935 6 6 0 0.840135 -0.947869 -0.013858 7 1 0 -0.873524 -1.657314 0.884880 8 1 0 -2.711622 -0.483355 -0.882771 9 1 0 -1.998058 1.846562 -0.892663 10 1 0 2.457279 1.652266 -0.900708 11 1 0 2.910179 -0.865970 -0.051499 12 1 0 1.090470 -2.040917 0.084410 13 1 0 2.496257 1.654782 0.895888 14 1 0 -1.970466 1.842966 0.891895 15 1 0 -2.662752 -0.466333 0.923339 16 1 0 -0.892465 -1.754722 -0.821993 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7201205 1.8289520 1.4359342 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 134.1241968047 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.005579 -0.002533 -0.005367 Ang= 0.93 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) = 0.280516171045 A.U. after 18 cycles NFock= 17 Conv=0.52D-08 -V/T= 1.0136 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 0.040807308 -0.001219056 0.009717962 2 6 -0.024415417 0.036336949 0.001524235 3 6 -0.010555411 -0.015499473 -0.002549750 4 6 -0.004043103 -0.021730768 -0.003557737 5 6 0.013332789 0.004118075 -0.005430977 6 6 0.011658660 0.005132171 0.007200956 7 1 -0.004794466 -0.008295954 0.000857829 8 1 -0.004217881 0.006177757 0.002329028 9 1 -0.005863939 0.001626733 -0.006234831 10 1 0.001433187 -0.002849649 -0.004591661 11 1 -0.000477319 -0.000203453 0.003708238 12 1 0.000673536 0.001399079 -0.003997685 13 1 0.000572067 -0.002723605 0.004798597 14 1 -0.006763340 0.000663470 0.005224410 15 1 -0.002600830 0.006852775 -0.002762178 16 1 -0.004745840 -0.009785051 -0.006236435 ------------------------------------------------------------------- Cartesian Forces: Max 0.040807308 RMS 0.010795404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.083215087 RMS 0.019784903 Search for a saddle point. Step number 7 out of a maximum of 78 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 --- -0.82226 -0.00835 -0.00425 0.00226 0.00650 Eigenvalues --- 0.01232 0.01697 0.02009 0.02352 0.02918 Eigenvalues --- 0.03506 0.04650 0.05751 0.06288 0.07796 Eigenvalues --- 0.08642 0.09707 0.09807 0.10805 0.10858 Eigenvalues --- 0.11405 0.12540 0.14014 0.14924 0.16117 Eigenvalues --- 0.18412 0.24236 0.24651 0.24845 0.25091 Eigenvalues --- 0.25576 0.26438 0.26562 0.26764 0.27191 Eigenvalues --- 0.27935 0.38432 0.40848 0.44059 0.57929 Eigenvalues --- 0.84335 0.95745 Eigenvectors required to have negative eigenvalues: A1 A22 A23 A24 A3 1 -0.57609 -0.47838 0.24204 0.23020 0.21903 A19 A5 A2 A4 R1 1 -0.21400 0.18649 0.17738 0.14781 -0.13270 RFO step: Lambda0=2.814442381D-02 Lambda=-2.59065693D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.786 Iteration 1 RMS(Cart)= 0.13246633 RMS(Int)= 0.03196093 Iteration 2 RMS(Cart)= 0.03408880 RMS(Int)= 0.00247674 Iteration 3 RMS(Cart)= 0.00129191 RMS(Int)= 0.00211557 Iteration 4 RMS(Cart)= 0.00000148 RMS(Int)= 0.00211557 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00211557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28076 -0.05938 0.00000 -0.25614 -0.25614 3.02462 R2 2.81568 -0.02807 0.00000 0.01074 0.01074 2.82643 R3 2.13301 -0.00397 0.00000 0.00513 0.00513 2.13815 R4 2.12120 -0.00388 0.00000 0.00258 0.00258 2.12378 R5 2.66043 0.02438 0.00000 0.00220 0.00220 2.66263 R6 2.09702 -0.00375 0.00000 0.00259 0.00259 2.09960 R7 2.10152 -0.00385 0.00000 0.00052 0.00052 2.10204 R8 2.00963 0.00582 0.00000 0.01076 0.01076 2.02040 R9 2.01086 0.00559 0.00000 0.01169 0.01169 2.02255 R10 2.64877 0.02255 0.00000 0.00203 0.00203 2.65080 R11 2.01161 0.00448 0.00000 0.00767 0.00767 2.01928 R12 2.00868 0.00464 0.00000 0.01265 0.01265 2.02133 R13 2.52932 -0.00892 0.00000 0.00624 0.00624 2.53556 R14 2.10689 0.00006 0.00000 0.00432 0.00432 2.11120 R15 2.12716 0.00074 0.00000 0.00322 0.00322 2.13038 A1 2.56201 -0.08322 0.00000 0.08165 0.08186 2.64387 A2 1.68303 0.02242 0.00000 -0.02161 -0.02058 1.66245 A3 1.72744 0.02530 0.00000 -0.01579 -0.01623 1.71121 A4 1.79674 0.02563 0.00000 -0.04051 -0.03976 1.75698 A5 1.82029 0.03116 0.00000 -0.03402 -0.03475 1.78554 A6 1.72500 0.00117 0.00000 0.01814 0.01750 1.74251 A7 1.97143 -0.02477 0.00000 0.04752 0.04734 2.01877 A8 1.84580 0.00253 0.00000 -0.01864 -0.01878 1.82703 A9 1.82921 0.00272 0.00000 -0.00893 -0.00934 1.81987 A10 1.96484 0.01036 0.00000 -0.00468 -0.00457 1.96027 A11 1.94524 0.01077 0.00000 0.00085 0.00064 1.94587 A12 1.89943 -0.00225 0.00000 -0.01882 -0.01906 1.88036 A13 2.13726 -0.00005 0.00000 0.01340 0.01339 2.15065 A14 2.13249 0.00044 0.00000 0.01201 0.01200 2.14449 A15 1.99047 0.00097 0.00000 -0.02438 -0.02439 1.96607 A16 2.12402 0.00028 0.00000 0.00402 0.00396 2.12797 A17 2.13483 -0.00133 0.00000 0.00579 0.00573 2.14057 A18 2.01195 0.00171 0.00000 -0.01299 -0.01306 1.99889 A19 2.33262 -0.03215 0.00000 0.03131 0.02988 2.36250 A20 1.94231 0.01583 0.00000 -0.01443 -0.01585 1.92646 A21 2.00616 0.01634 0.00000 -0.01087 -0.01229 1.99387 A22 2.63754 -0.07357 0.00000 0.03679 0.02707 2.66461 A23 1.75097 0.03633 0.00000 -0.00586 -0.01585 1.73512 A24 1.89127 0.03688 0.00000 -0.01045 -0.02037 1.87090 D1 0.02112 -0.00086 0.00000 0.00765 0.00786 0.02898 D2 2.17754 -0.00149 0.00000 0.01828 0.01829 2.19584 D3 -2.09981 -0.00176 0.00000 -0.01458 -0.01438 -2.11419 D4 2.21533 -0.00330 0.00000 -0.02306 -0.02296 2.19237 D5 -1.91143 -0.00393 0.00000 -0.01243 -0.01253 -1.92396 D6 0.09441 -0.00420 0.00000 -0.04530 -0.04520 0.04920 D7 -2.32188 0.00554 0.00000 -0.01066 -0.01076 -2.33264 D8 -0.16545 0.00491 0.00000 -0.00003 -0.00033 -0.16578 D9 1.84038 0.00465 0.00000 -0.03290 -0.03300 1.80738 D10 0.01062 0.00010 0.00000 -0.05291 -0.05303 -0.04240 D11 3.03553 0.00192 0.00000 0.29405 0.29400 -2.95366 D12 -2.15576 0.00765 0.00000 -0.03047 -0.02996 -2.18572 D13 0.86914 0.00947 0.00000 0.31649 0.31707 1.18621 D14 2.33358 -0.01078 0.00000 -0.02725 -0.02774 2.30583 D15 -0.92471 -0.00896 0.00000 0.31972 0.31929 -0.60542 D16 1.69707 -0.00405 0.00000 -0.01500 -0.01505 1.68202 D17 -1.68687 0.00317 0.00000 -0.01293 -0.01297 -1.69984 D18 -0.39212 0.00298 0.00000 -0.02156 -0.02163 -0.41374 D19 2.50713 0.01020 0.00000 -0.01948 -0.01955 2.48758 D20 -2.53210 -0.00970 0.00000 0.00585 0.00596 -2.52614 D21 0.36714 -0.00249 0.00000 0.00793 0.00804 0.37518 D22 -1.61740 0.00195 0.00000 -0.22990 -0.22988 -1.84728 D23 1.44909 0.00341 0.00000 -0.12333 -0.12334 1.32575 D24 1.70065 -0.00285 0.00000 -0.20613 -0.20612 1.49453 D25 -1.51604 -0.00139 0.00000 -0.09956 -0.09958 -1.61562 D26 -0.03895 -0.00016 0.00000 0.11633 0.11576 0.07681 D27 -3.05956 -0.00137 0.00000 -0.24381 -0.24323 2.98039 D28 -3.10337 -0.00155 0.00000 0.00684 0.00626 -3.09711 D29 0.15921 -0.00275 0.00000 -0.35330 -0.35273 -0.19352 Item Value Threshold Converged? Maximum Force 0.083215 0.000450 NO RMS Force 0.019785 0.000300 NO Maximum Displacement 0.527762 0.001800 NO RMS Displacement 0.139504 0.001200 NO Predicted change in Energy=-7.441799D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850370 0.447408 0.111748 2 6 0 1.773460 -0.858530 0.046826 3 6 0 1.093035 -2.078196 -0.139509 4 6 0 -2.805936 0.098527 -0.137039 5 6 0 -1.827063 1.095191 -0.009934 6 6 0 -0.489498 1.111882 0.094746 7 1 0 1.250034 0.807340 1.107196 8 1 0 2.498192 -0.650796 -0.769305 9 1 0 0.968495 -2.539306 -1.096037 10 1 0 -3.309097 -0.084631 -1.061756 11 1 0 -2.303524 2.104564 0.037920 12 1 0 -0.161311 2.186385 0.001731 13 1 0 -3.229131 -0.405471 0.706182 14 1 0 0.841392 -2.732435 0.669293 15 1 0 2.333076 -0.846822 1.008087 16 1 0 1.449107 1.097891 -0.582111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.600558 0.000000 3 C 2.549645 1.409001 0.000000 4 C 3.681329 4.681948 4.465434 0.000000 5 C 2.757368 4.096830 4.314412 1.402743 0.000000 6 C 1.495680 3.000966 3.568737 2.538996 1.341760 7 H 1.131459 2.042911 3.147259 4.301329 3.286239 8 H 2.167401 1.111063 2.099662 5.393980 4.725775 9 H 3.223842 2.186118 1.069149 4.703634 4.712148 10 H 4.354462 5.259302 4.919716 1.068559 2.166734 11 H 3.563518 5.040020 5.391064 2.075383 1.117200 12 H 2.014855 3.607891 4.447469 3.372307 1.991374 13 H 4.209878 5.066155 4.711085 1.069640 2.174995 14 H 3.228364 2.183514 1.070287 4.686952 4.715159 15 H 2.162608 1.112353 2.090684 5.349247 4.702611 16 H 1.123857 2.080469 3.226485 4.393428 3.325761 6 7 8 9 10 6 C 0.000000 7 H 2.035625 0.000000 8 H 3.574900 2.684271 0.000000 9 H 4.107905 4.016658 2.452183 0.000000 10 H 3.274031 5.126952 5.842147 4.931978 0.000000 11 H 2.068656 3.931147 5.594649 5.792883 2.648214 12 H 1.127349 2.261794 3.964473 4.981336 4.024559 13 H 3.190894 4.657750 5.919415 5.041955 1.798593 14 H 4.108545 3.590091 3.024529 1.780406 5.218616 15 H 3.554945 1.979661 1.795776 3.025545 6.057995 16 H 2.053416 1.725632 2.047810 3.704633 4.926350 11 12 13 14 15 11 H 0.000000 12 H 2.144081 0.000000 13 H 2.757462 4.077436 0.000000 14 H 5.803937 5.064172 4.688846 0.000000 15 H 5.581215 4.054018 5.587852 2.428053 0.000000 16 H 3.934471 2.029565 5.079931 4.075135 2.663088 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 -0.693282 -0.911363 0.010876 2 6 0 -2.106187 -0.159390 0.006187 3 6 0 -2.048419 1.247910 -0.031909 4 6 0 2.413035 1.064232 0.010433 5 6 0 1.989048 -0.272767 -0.008479 6 6 0 0.802336 -0.898452 0.015001 7 1 0 -0.900102 -1.514555 0.945534 8 1 0 -2.647812 -0.583163 -0.866463 9 1 0 -2.133228 1.813432 -0.935276 10 1 0 2.791157 1.549511 -0.863265 11 1 0 2.869759 -0.960025 -0.021192 12 1 0 0.996752 -1.989614 -0.191116 13 1 0 2.551417 1.612889 0.918152 14 1 0 -2.130513 1.856596 0.844605 15 1 0 -2.612666 -0.521644 0.927914 16 1 0 -0.923952 -1.684446 -0.771549 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1607282 1.7471279 1.4095738 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 134.4177380214 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.003586 0.001466 0.004363 Ang= 0.67 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) = 0.284953701526 A.U. after 19 cycles NFock= 18 Conv=0.37D-08 -V/T= 1.0138 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 0.020942192 0.027653997 0.019274998 2 6 -0.013000404 0.011683029 -0.000812743 3 6 -0.012072449 -0.027731868 -0.004496627 4 6 -0.004275840 -0.016369795 0.003842269 5 6 0.004000370 -0.003559259 0.005731849 6 6 0.015961276 0.004754963 -0.013800198 7 1 -0.005886866 -0.000887927 0.004494835 8 1 0.000558046 0.000266856 -0.000789256 9 1 -0.005005219 0.003833846 -0.004103806 10 1 -0.002232404 0.003942119 -0.002066544 11 1 0.000584504 0.000478411 -0.009084970 12 1 -0.000145447 0.001189038 0.004197745 13 1 0.007688951 -0.007887991 0.000917417 14 1 -0.004919512 0.002650350 0.003551461 15 1 0.001599792 0.000205561 -0.000024881 16 1 -0.003796990 -0.000221330 -0.006831550 ------------------------------------------------------------------- Cartesian Forces: Max 0.027731868 RMS 0.009260523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.091228387 RMS 0.018915038 Search for a saddle point. Step number 8 out of a maximum of 78 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 --- -0.76492 -0.02292 0.00107 0.00340 0.00727 Eigenvalues --- 0.01264 0.01829 0.02029 0.02484 0.02968 Eigenvalues --- 0.03533 0.04640 0.05757 0.06279 0.07928 Eigenvalues --- 0.08590 0.09715 0.09972 0.10820 0.10841 Eigenvalues --- 0.11470 0.12545 0.14078 0.16046 0.16177 Eigenvalues --- 0.18385 0.24234 0.24651 0.24848 0.25089 Eigenvalues --- 0.25619 0.26458 0.26562 0.26826 0.27189 Eigenvalues --- 0.27937 0.38417 0.40829 0.43990 0.57914 Eigenvalues --- 0.84357 0.95716 Eigenvectors required to have negative eigenvalues: A1 A22 A23 A24 A3 1 0.56979 0.48279 -0.24154 -0.22795 -0.22288 A19 R1 A5 A2 A4 1 0.21153 0.18757 -0.18619 -0.16817 -0.13636 RFO step: Lambda0=2.923952935D-02 Lambda=-2.34122847D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18879900 RMS(Int)= 0.04385549 Iteration 2 RMS(Cart)= 0.03892639 RMS(Int)= 0.00348108 Iteration 3 RMS(Cart)= 0.00324582 RMS(Int)= 0.00197583 Iteration 4 RMS(Cart)= 0.00001582 RMS(Int)= 0.00197576 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00197576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02462 -0.01125 0.00000 0.17497 0.17497 3.19959 R2 2.82643 -0.02697 0.00000 -0.00507 -0.00507 2.82136 R3 2.13815 0.00159 0.00000 -0.00863 -0.00863 2.12951 R4 2.12378 0.00207 0.00000 0.02172 0.02172 2.14550 R5 2.66263 0.02968 0.00000 -0.01191 -0.01191 2.65072 R6 2.09960 0.00099 0.00000 0.00931 0.00931 2.10892 R7 2.10204 0.00079 0.00000 0.00190 0.00190 2.10394 R8 2.02040 0.00260 0.00000 0.00048 0.00048 2.02088 R9 2.02255 0.00222 0.00000 -0.00002 -0.00002 2.02253 R10 2.65080 0.01337 0.00000 -0.05477 -0.05477 2.59603 R11 2.01928 0.00216 0.00000 0.00154 0.00154 2.02083 R12 2.02133 0.00140 0.00000 0.00368 0.00368 2.02501 R13 2.53556 -0.00541 0.00000 0.00950 0.00950 2.54506 R14 2.11120 -0.00021 0.00000 0.00974 0.00974 2.12094 R15 2.13038 0.00074 0.00000 0.01300 0.01300 2.14338 A1 2.64387 -0.09123 0.00000 0.07910 0.07688 2.72076 A2 1.66245 0.03010 0.00000 0.00437 -0.00155 1.66090 A3 1.71121 0.03470 0.00000 -0.05146 -0.04845 1.66276 A4 1.75698 0.02089 0.00000 0.01655 0.01071 1.76769 A5 1.78554 0.02929 0.00000 -0.05603 -0.05285 1.73269 A6 1.74251 -0.00036 0.00000 -0.00874 -0.00850 1.73400 A7 2.01877 -0.02587 0.00000 -0.02070 -0.02083 1.99794 A8 1.82703 0.00763 0.00000 0.00556 0.00490 1.83193 A9 1.81987 0.00865 0.00000 0.04974 0.04968 1.86955 A10 1.96027 0.00680 0.00000 -0.02550 -0.02575 1.93452 A11 1.94587 0.00708 0.00000 -0.00667 -0.00651 1.93936 A12 1.88036 -0.00340 0.00000 0.00418 0.00363 1.88399 A13 2.15065 -0.00123 0.00000 0.02382 0.02375 2.17440 A14 2.14449 -0.00075 0.00000 0.02402 0.02395 2.16844 A15 1.96607 0.00316 0.00000 -0.04436 -0.04443 1.92164 A16 2.12797 -0.00273 0.00000 0.01621 0.01615 2.14413 A17 2.14057 0.00106 0.00000 0.02744 0.02739 2.16796 A18 1.99889 0.00254 0.00000 -0.04112 -0.04117 1.95772 A19 2.36250 -0.03146 0.00000 0.05616 0.04885 2.41135 A20 1.92646 0.01569 0.00000 -0.01625 -0.02379 1.90267 A21 1.99387 0.01580 0.00000 -0.03413 -0.04147 1.95239 A22 2.66461 -0.07172 0.00000 0.09903 0.09879 2.76341 A23 1.73512 0.03531 0.00000 -0.05746 -0.05774 1.67738 A24 1.87090 0.03488 0.00000 -0.05484 -0.05503 1.81588 D1 0.02898 -0.00077 0.00000 -0.02829 -0.02887 0.00011 D2 2.19584 -0.00289 0.00000 -0.07007 -0.07078 2.12506 D3 -2.11419 -0.00028 0.00000 -0.04375 -0.04411 -2.15829 D4 2.19237 -0.00323 0.00000 0.12971 0.12994 2.32231 D5 -1.92396 -0.00535 0.00000 0.08793 0.08804 -1.83592 D6 0.04920 -0.00273 0.00000 0.11425 0.11471 0.16391 D7 -2.33264 0.00544 0.00000 0.11534 0.11559 -2.21705 D8 -0.16578 0.00332 0.00000 0.07356 0.07369 -0.09209 D9 1.80738 0.00593 0.00000 0.09988 0.10036 1.90774 D10 -0.04240 0.00332 0.00000 0.04566 0.04606 0.00365 D11 -2.95366 0.00067 0.00000 0.19083 0.19163 -2.76203 D12 -2.18572 0.00770 0.00000 -0.11519 -0.11602 -2.30174 D13 1.18621 0.00505 0.00000 0.02998 0.02955 1.21576 D14 2.30583 -0.00456 0.00000 -0.09684 -0.09701 2.20883 D15 -0.60542 -0.00721 0.00000 0.04833 0.04856 -0.55686 D16 1.68202 -0.00434 0.00000 -0.02576 -0.02557 1.65646 D17 -1.69984 0.00244 0.00000 -0.01281 -0.01261 -1.71245 D18 -0.41374 -0.00049 0.00000 0.00259 0.00242 -0.41133 D19 2.48758 0.00629 0.00000 0.01554 0.01537 2.50295 D20 -2.52614 -0.00598 0.00000 0.01998 0.01994 -2.50620 D21 0.37518 0.00080 0.00000 0.03293 0.03290 0.40808 D22 -1.84728 -0.00257 0.00000 -0.20087 -0.20056 -2.04784 D23 1.32575 -0.00410 0.00000 -0.45395 -0.45425 0.87151 D24 1.49453 -0.00835 0.00000 -0.21218 -0.21188 1.28265 D25 -1.61562 -0.00988 0.00000 -0.46526 -0.46556 -2.08118 D26 0.07681 -0.00049 0.00000 0.01961 0.02015 0.09696 D27 2.98039 0.00105 0.00000 -0.12877 -0.12761 2.85277 D28 -3.09711 0.00103 0.00000 0.28010 0.27895 -2.81816 D29 -0.19352 0.00257 0.00000 0.13172 0.13118 -0.06234 Item Value Threshold Converged? Maximum Force 0.091228 0.000450 NO RMS Force 0.018915 0.000300 NO Maximum Displacement 0.664018 0.001800 NO RMS Displacement 0.194279 0.001200 NO Predicted change in Energy=-1.288080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.778292 0.381930 0.176489 2 6 0 1.887987 -0.893982 0.090611 3 6 0 1.311899 -2.149880 -0.151070 4 6 0 -2.985781 0.261515 -0.099239 5 6 0 -1.911283 1.107135 0.033387 6 6 0 -0.572029 1.018045 0.144291 7 1 0 1.210125 0.828795 1.116550 8 1 0 2.587130 -0.612848 -0.732552 9 1 0 1.212293 -2.596116 -1.117805 10 1 0 -3.625781 0.266752 -0.955941 11 1 0 -2.244037 2.157521 -0.180248 12 1 0 -0.206225 2.065946 -0.089293 13 1 0 -3.374352 -0.347722 0.692053 14 1 0 1.096612 -2.870327 0.610571 15 1 0 2.462761 -0.893123 1.044132 16 1 0 1.303992 1.029358 -0.593899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.693148 0.000000 3 C 2.608083 1.402700 0.000000 4 C 3.776079 5.012468 4.928242 0.000000 5 C 2.789304 4.294439 4.585965 1.373758 0.000000 6 C 1.492999 3.116153 3.697590 2.541229 1.346788 7 H 1.126891 2.116603 3.238785 4.405176 3.315706 8 H 2.255623 1.115990 2.080098 5.676526 4.876549 9 H 3.276021 2.194104 1.069404 5.179514 4.979563 10 H 4.548793 5.730987 5.555952 1.069376 2.150469 11 H 3.523416 5.143799 5.585628 2.037544 1.122352 12 H 1.968711 3.630326 4.481262 3.313911 1.959998 13 H 4.247664 5.324693 5.091128 1.071587 2.165877 14 H 3.296503 2.191478 1.070275 5.194054 5.020038 15 H 2.283856 1.113358 2.081449 5.685692 4.914763 16 H 1.135351 2.123403 3.209940 4.385935 3.276817 6 7 8 9 10 6 C 0.000000 7 H 2.038915 0.000000 8 H 3.661824 2.719128 0.000000 9 H 4.223607 4.089299 2.443758 0.000000 10 H 3.331719 5.291228 6.278843 5.623982 0.000000 11 H 2.049230 3.921535 5.596442 5.951664 2.466966 12 H 1.134227 2.233975 3.923334 4.980448 3.959992 13 H 3.165182 4.752034 6.135069 5.419242 1.776704 14 H 4.256903 3.735292 3.020238 1.753813 5.881855 15 H 3.697597 2.130574 1.802949 3.022884 6.512752 16 H 2.016062 1.724723 2.088662 3.664280 5.001530 11 12 13 14 15 11 H 0.000000 12 H 2.041896 0.000000 13 H 2.883533 4.058735 0.000000 14 H 6.088070 5.153057 5.134170 0.000000 15 H 5.741035 4.142973 5.873101 2.442063 0.000000 16 H 3.745980 1.899973 5.043503 4.086722 2.778817 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 -0.658474 -0.841983 0.053383 2 6 0 -2.227315 -0.206061 0.020340 3 6 0 -2.285629 1.192821 -0.065097 4 6 0 2.638018 0.999494 0.023737 5 6 0 2.066886 -0.249825 0.008871 6 6 0 0.833586 -0.789761 0.044644 7 1 0 -0.849610 -1.538564 0.918325 8 1 0 -2.711085 -0.678554 -0.867439 9 1 0 -2.389414 1.741455 -0.977157 10 1 0 3.219831 1.381022 -0.788357 11 1 0 2.845153 -1.004248 -0.282369 12 1 0 0.989571 -1.855965 -0.309403 13 1 0 2.696048 1.625204 0.891734 14 1 0 -2.432183 1.841795 0.773260 15 1 0 -2.749467 -0.574354 0.932088 16 1 0 -0.821286 -1.565903 -0.805949 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8366684 1.5223643 1.2857256 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 132.9363987660 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.002599 0.001244 -0.004102 Ang= 0.57 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) = 0.299317203661 A.U. after 19 cycles NFock= 18 Conv=0.71D-08 -V/T= 1.0145 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 0.015955487 0.036111960 0.012927055 2 6 -0.014903546 -0.005767628 -0.001873682 3 6 -0.002596400 -0.016321262 -0.002724390 4 6 -0.004587227 -0.013241257 0.015349627 5 6 -0.033853450 -0.003921942 -0.012932854 6 6 0.061603263 -0.001609644 -0.003392120 7 1 -0.003673165 -0.013358405 0.005668594 8 1 -0.005774805 0.007128642 0.003029673 9 1 -0.005866310 0.006073279 -0.005383269 10 1 -0.006278402 0.010437241 0.000117424 11 1 0.002222031 0.000148184 -0.008512977 12 1 -0.000432860 0.002911672 -0.002044225 13 1 0.011267778 -0.015082659 -0.002736482 14 1 -0.005388540 0.003704039 0.005840943 15 1 -0.006287518 0.008188363 -0.001005412 16 1 -0.001406336 -0.005400580 -0.002327906 ------------------------------------------------------------------- Cartesian Forces: Max 0.061603263 RMS 0.013749427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082310993 RMS 0.018488938 Search for a saddle point. Step number 9 out of a maximum of 78 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 --- -0.70010 -0.02541 0.00146 0.00417 0.00792 Eigenvalues --- 0.01274 0.01757 0.02010 0.02713 0.02981 Eigenvalues --- 0.03503 0.04648 0.06041 0.06286 0.07818 Eigenvalues --- 0.08561 0.09706 0.09899 0.10808 0.10837 Eigenvalues --- 0.11430 0.12561 0.14051 0.16111 0.16294 Eigenvalues --- 0.18333 0.24231 0.24652 0.24834 0.25089 Eigenvalues --- 0.25624 0.26451 0.26562 0.26850 0.27190 Eigenvalues --- 0.27945 0.38493 0.40884 0.43928 0.58109 Eigenvalues --- 0.84410 0.96031 Eigenvectors required to have negative eigenvalues: A1 A22 A23 A24 A2 1 -0.56425 -0.47922 0.22663 0.21337 0.20841 A19 A3 A4 R1 A5 1 -0.20777 0.18817 0.17445 -0.15640 0.14508 RFO step: Lambda0=2.827653109D-02 Lambda=-2.55165630D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07516313 RMS(Int)= 0.03593263 Iteration 2 RMS(Cart)= 0.03213463 RMS(Int)= 0.00187043 Iteration 3 RMS(Cart)= 0.00155917 RMS(Int)= 0.00120208 Iteration 4 RMS(Cart)= 0.00000242 RMS(Int)= 0.00120208 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.19959 -0.02891 0.00000 -0.03163 -0.03163 3.16795 R2 2.82136 -0.03545 0.00000 -0.00501 -0.00501 2.81635 R3 2.12951 -0.00198 0.00000 -0.00079 -0.00079 2.12873 R4 2.14550 -0.00215 0.00000 -0.01269 -0.01269 2.13282 R5 2.65072 0.01194 0.00000 -0.01137 -0.01137 2.63935 R6 2.10892 -0.00406 0.00000 -0.01001 -0.01001 2.09891 R7 2.10394 -0.00410 0.00000 -0.00722 -0.00722 2.09672 R8 2.02088 0.00288 0.00000 0.00473 0.00473 2.02561 R9 2.02253 0.00275 0.00000 0.00337 0.00337 2.02590 R10 2.59603 0.00947 0.00000 0.00874 0.00874 2.60476 R11 2.02083 0.00371 0.00000 0.00705 0.00705 2.02787 R12 2.02501 0.00247 0.00000 -0.00027 -0.00027 2.02474 R13 2.54506 0.03034 0.00000 0.00439 0.00439 2.54945 R14 2.12094 0.00110 0.00000 -0.00338 -0.00338 2.11756 R15 2.14338 0.00297 0.00000 -0.00195 -0.00195 2.14143 A1 2.72076 -0.08231 0.00000 0.02613 0.02597 2.74673 A2 1.66090 0.02259 0.00000 -0.03955 -0.03927 1.62163 A3 1.66276 0.02208 0.00000 -0.03493 -0.03561 1.62715 A4 1.76769 0.03203 0.00000 0.00556 0.00596 1.77365 A5 1.73269 0.02733 0.00000 0.03471 0.03427 1.76696 A6 1.73400 0.00235 0.00000 0.00383 0.00302 1.73703 A7 1.99794 -0.02108 0.00000 0.00304 0.00313 2.00106 A8 1.83193 -0.00045 0.00000 -0.02104 -0.02110 1.81082 A9 1.86955 -0.00046 0.00000 -0.04274 -0.04280 1.82676 A10 1.93452 0.01093 0.00000 0.01933 0.01919 1.95371 A11 1.93936 0.01166 0.00000 0.01581 0.01548 1.95485 A12 1.88399 -0.00075 0.00000 0.02362 0.02272 1.90671 A13 2.17440 -0.00278 0.00000 -0.00088 -0.00089 2.17351 A14 2.16844 -0.00255 0.00000 0.00225 0.00224 2.17068 A15 1.92164 0.00652 0.00000 0.00024 0.00023 1.92187 A16 2.14413 -0.00489 0.00000 -0.00368 -0.00368 2.14044 A17 2.16796 0.00203 0.00000 -0.00003 -0.00003 2.16793 A18 1.95772 0.00368 0.00000 0.00351 0.00351 1.96123 A19 2.41135 -0.02843 0.00000 -0.00610 -0.00966 2.40169 A20 1.90267 0.01450 0.00000 0.01560 0.01203 1.91470 A21 1.95239 0.01374 0.00000 0.01732 0.01375 1.96615 A22 2.76341 -0.06977 0.00000 0.00619 0.00189 2.76530 A23 1.67738 0.03397 0.00000 0.01585 0.01153 1.68891 A24 1.81588 0.03122 0.00000 0.01497 0.01065 1.82653 D1 0.00011 0.00112 0.00000 0.00983 0.00983 0.00994 D2 2.12506 0.00190 0.00000 0.02106 0.02083 2.14589 D3 -2.15829 0.00064 0.00000 0.01955 0.01957 -2.13873 D4 2.32231 -0.00423 0.00000 -0.03832 -0.03862 2.28369 D5 -1.83592 -0.00345 0.00000 -0.02709 -0.02762 -1.86354 D6 0.16391 -0.00471 0.00000 -0.02860 -0.02889 0.13502 D7 -2.21705 0.00299 0.00000 -0.04254 -0.04203 -2.25907 D8 -0.09209 0.00377 0.00000 -0.03131 -0.03102 -0.12312 D9 1.90774 0.00251 0.00000 -0.03282 -0.03229 1.87545 D10 0.00365 0.00206 0.00000 -0.00072 -0.00093 0.00272 D11 -2.76203 0.00048 0.00000 -0.26272 -0.26298 -3.02501 D12 -2.30174 0.01241 0.00000 0.05427 0.05419 -2.24755 D13 1.21576 0.01083 0.00000 -0.20774 -0.20787 1.00790 D14 2.20883 -0.00316 0.00000 0.04090 0.04126 2.25008 D15 -0.55686 -0.00474 0.00000 -0.22111 -0.22079 -0.77765 D16 1.65646 -0.00431 0.00000 0.01321 0.01326 1.66972 D17 -1.71245 0.00360 0.00000 0.02289 0.02295 -1.68950 D18 -0.41133 0.00269 0.00000 0.02433 0.02452 -0.38680 D19 2.50295 0.01059 0.00000 0.03401 0.03421 2.53716 D20 -2.50620 -0.01137 0.00000 -0.02880 -0.02906 -2.53526 D21 0.40808 -0.00346 0.00000 -0.01912 -0.01937 0.38871 D22 -2.04784 -0.01061 0.00000 0.23236 0.23239 -1.81545 D23 0.87151 -0.00826 0.00000 0.41116 0.41114 1.28264 D24 1.28265 -0.01670 0.00000 0.23338 0.23340 1.51605 D25 -2.08118 -0.01435 0.00000 0.41217 0.41215 -1.66904 D26 0.09696 0.00078 0.00000 -0.06569 -0.06567 0.03128 D27 2.85277 0.00070 0.00000 0.20309 0.20322 3.05600 D28 -2.81816 -0.00150 0.00000 -0.24764 -0.24778 -3.06593 D29 -0.06234 -0.00157 0.00000 0.02114 0.02112 -0.04122 Item Value Threshold Converged? Maximum Force 0.082311 0.000450 NO RMS Force 0.018489 0.000300 NO Maximum Displacement 0.365676 0.001800 NO RMS Displacement 0.098199 0.001200 NO Predicted change in Energy=-1.425208D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771172 0.360561 0.114188 2 6 0 1.886472 -0.889817 0.059343 3 6 0 1.331550 -2.157599 -0.129108 4 6 0 -2.992334 0.266622 -0.130008 5 6 0 -1.912728 1.112864 0.005118 6 6 0 -0.570148 1.009665 0.088339 7 1 0 1.212985 0.790017 1.057221 8 1 0 2.562250 -0.604469 -0.774650 9 1 0 1.238458 -2.645042 -1.079224 10 1 0 -3.521933 0.147367 -1.055674 11 1 0 -2.265134 2.176539 0.013259 12 1 0 -0.200359 2.080783 0.097774 13 1 0 -3.493767 -0.205965 0.690495 14 1 0 1.118322 -2.848659 0.662269 15 1 0 2.438524 -0.816112 1.018969 16 1 0 1.328270 0.976242 -0.650273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.676409 0.000000 3 C 2.591205 1.396683 0.000000 4 C 3.772590 5.017565 4.957098 0.000000 5 C 2.789476 4.295066 4.608610 1.378381 0.000000 6 C 1.490350 3.105456 3.700716 2.542985 1.349109 7 H 1.126473 2.066685 3.179602 4.400928 3.313794 8 H 2.220197 1.110695 2.084121 5.659308 4.856202 9 H 3.267451 2.190222 1.071909 5.222872 5.022711 10 H 4.454748 5.618706 5.452311 1.073105 2.155691 11 H 3.539367 5.161443 5.633929 2.048690 1.120563 12 H 1.975679 3.630538 4.512439 3.337393 1.969178 13 H 4.340828 5.460126 5.269184 1.071447 2.169962 14 H 3.274141 2.188753 1.072058 5.218254 5.031181 15 H 2.232320 1.109538 2.084000 5.655677 4.866440 16 H 1.128637 2.072998 3.176883 4.409292 3.309421 6 7 8 9 10 6 C 0.000000 7 H 2.041211 0.000000 8 H 3.627960 2.668494 0.000000 9 H 4.241597 4.045328 2.451352 0.000000 10 H 3.281060 5.224631 6.136897 5.519005 0.000000 11 H 2.059177 3.887108 5.626583 6.059399 2.615282 12 H 1.133193 2.141064 3.950153 5.078281 4.012654 13 H 3.223026 4.824933 6.243460 5.610254 1.781781 14 H 4.250529 3.661272 3.030850 1.757467 5.784416 15 H 3.640281 2.020659 1.810296 3.031098 6.384316 16 H 2.037316 1.721483 2.009185 3.647707 4.937191 11 12 13 14 15 11 H 0.000000 12 H 2.068722 0.000000 13 H 2.764871 4.053033 0.000000 14 H 6.092751 5.133905 5.315637 0.000000 15 H 5.664964 4.025458 5.972625 2.449778 0.000000 16 H 3.846237 2.028864 5.142695 4.049286 2.689157 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 -0.659309 -0.817417 0.015982 2 6 0 -2.222212 -0.211077 0.010438 3 6 0 -2.306279 1.182617 -0.025264 4 6 0 2.647289 0.998845 0.009623 5 6 0 2.072626 -0.253993 -0.000154 6 6 0 0.830578 -0.780574 0.010973 7 1 0 -0.866477 -1.501699 0.886488 8 1 0 -2.683289 -0.677719 -0.885830 9 1 0 -2.435653 1.760874 -0.918500 10 1 0 3.074161 1.446646 -0.867194 11 1 0 2.872267 -1.035906 -0.069777 12 1 0 0.991376 -1.896625 -0.101729 13 1 0 2.867865 1.553542 0.899373 14 1 0 -2.441560 1.803103 0.838450 15 1 0 -2.690262 -0.632520 0.923888 16 1 0 -0.864591 -1.530101 -0.834760 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9387966 1.5146946 1.2830992 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 133.0389743547 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003913 -0.001847 -0.000479 Ang= -0.50 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) = 0.314670592244 A.U. after 20 cycles NFock= 19 Conv=0.51D-08 -V/T= 1.0152 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 0.032776704 0.025159586 0.009133481 2 6 -0.020214198 0.012382322 -0.000115328 3 6 -0.009865884 -0.032305693 -0.004685293 4 6 -0.022929806 -0.028420521 0.001214127 5 6 0.021036583 0.005098037 0.001530872 6 6 0.015104132 0.008032145 0.002233976 7 1 -0.006558102 -0.006255954 0.006353234 8 1 -0.001176779 0.003637103 0.001370538 9 1 -0.004845203 0.005604100 -0.004620457 10 1 -0.002066306 0.006624319 -0.001433640 11 1 0.000457080 0.001298120 -0.008690996 12 1 0.000620662 0.002127578 -0.002358732 13 1 0.008940133 -0.010234240 0.001487064 14 1 -0.004659922 0.004025490 0.005022939 15 1 -0.001434667 0.004082717 -0.000567284 16 1 -0.005184429 -0.000855109 -0.005874501 ------------------------------------------------------------------- Cartesian Forces: Max 0.032776704 RMS 0.011459762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.090673916 RMS 0.019630679 Search for a saddle point. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.41566 -0.02247 0.00236 0.00758 0.00857 Eigenvalues --- 0.01294 0.01686 0.02234 0.02773 0.02992 Eigenvalues --- 0.03513 0.04653 0.05882 0.06233 0.07803 Eigenvalues --- 0.08563 0.09777 0.09998 0.10833 0.10864 Eigenvalues --- 0.11447 0.12487 0.14033 0.15962 0.16154 Eigenvalues --- 0.18387 0.24230 0.24651 0.24745 0.25089 Eigenvalues --- 0.25629 0.26436 0.26562 0.26877 0.27209 Eigenvalues --- 0.27941 0.38455 0.40898 0.43929 0.58310 Eigenvalues --- 0.84417 0.95915 Eigenvectors required to have negative eigenvalues: A1 A22 D15 A23 A24 1 0.51705 0.42646 0.25254 -0.22259 -0.20699 A4 A19 D29 A2 A5 1 -0.19875 0.19469 -0.18105 -0.16410 -0.16303 RFO step: Lambda0=4.307896673D-02 Lambda=-6.80368772D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.680 Iteration 1 RMS(Cart)= 0.16079668 RMS(Int)= 0.01716495 Iteration 2 RMS(Cart)= 0.01720905 RMS(Int)= 0.00223092 Iteration 3 RMS(Cart)= 0.00022932 RMS(Int)= 0.00222098 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00222098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16795 -0.02604 0.00000 -0.13523 -0.13523 3.03272 R2 2.81635 -0.02568 0.00000 0.03057 0.03057 2.84693 R3 2.12873 0.00036 0.00000 0.02639 0.02639 2.15512 R4 2.13282 0.00095 0.00000 -0.01037 -0.01037 2.12244 R5 2.63935 0.02886 0.00000 0.02814 0.02814 2.66749 R6 2.09891 -0.00081 0.00000 0.01186 0.01186 2.11077 R7 2.09672 -0.00093 0.00000 0.01787 0.01787 2.11460 R8 2.02561 0.00197 0.00000 -0.00405 -0.00405 2.02156 R9 2.02590 0.00204 0.00000 -0.00475 -0.00475 2.02115 R10 2.60476 0.03212 0.00000 0.02567 0.02567 2.63043 R11 2.02787 0.00152 0.00000 -0.00543 -0.00543 2.02245 R12 2.02474 0.00147 0.00000 -0.00906 -0.00906 2.01568 R13 2.54945 -0.00701 0.00000 -0.03356 -0.03356 2.51589 R14 2.11756 0.00103 0.00000 -0.00879 -0.00879 2.10876 R15 2.14143 0.00219 0.00000 -0.01525 -0.01525 2.12618 A1 2.74673 -0.09067 0.00000 -0.08913 -0.08998 2.65675 A2 1.62163 0.03097 0.00000 0.08490 0.07510 1.69673 A3 1.62715 0.03272 0.00000 0.11190 0.11463 1.74178 A4 1.77365 0.02634 0.00000 -0.08268 -0.08914 1.68451 A5 1.76696 0.02470 0.00000 0.00514 0.00950 1.77646 A6 1.73703 0.00248 0.00000 -0.00659 -0.01107 1.72596 A7 2.00106 -0.02216 0.00000 0.00171 0.00170 2.00276 A8 1.81082 0.00382 0.00000 0.07578 0.07537 1.88619 A9 1.82676 0.00398 0.00000 0.04343 0.04343 1.87019 A10 1.95371 0.00815 0.00000 -0.01574 -0.01733 1.93638 A11 1.95485 0.00851 0.00000 -0.03470 -0.03528 1.91957 A12 1.90671 -0.00274 0.00000 -0.06342 -0.06611 1.84060 A13 2.17351 -0.00273 0.00000 -0.01933 -0.02015 2.15336 A14 2.17068 -0.00266 0.00000 -0.01749 -0.01831 2.15237 A15 1.92187 0.00637 0.00000 0.02452 0.02368 1.94554 A16 2.14044 -0.00341 0.00000 -0.02452 -0.02479 2.11565 A17 2.16793 -0.00002 0.00000 -0.01312 -0.01340 2.15453 A18 1.96123 0.00418 0.00000 0.03151 0.03122 1.99246 A19 2.40169 -0.03131 0.00000 -0.04134 -0.04475 2.35694 A20 1.91470 0.01559 0.00000 0.00886 0.00549 1.92018 A21 1.96615 0.01567 0.00000 0.03757 0.03408 2.00022 A22 2.76530 -0.07492 0.00000 -0.06788 -0.06948 2.69582 A23 1.68891 0.03739 0.00000 0.02024 0.01863 1.70754 A24 1.82653 0.03705 0.00000 0.04148 0.03976 1.86629 D1 0.00994 0.00031 0.00000 0.02763 0.02749 0.03743 D2 2.14589 0.00024 0.00000 0.06197 0.06216 2.20805 D3 -2.13873 0.00029 0.00000 0.03906 0.03952 -2.09921 D4 2.28369 -0.00334 0.00000 -0.16514 -0.16826 2.11543 D5 -1.86354 -0.00341 0.00000 -0.13080 -0.13359 -1.99713 D6 0.13502 -0.00336 0.00000 -0.15371 -0.15623 -0.02121 D7 -2.25907 0.00320 0.00000 -0.15930 -0.15697 -2.41604 D8 -0.12312 0.00313 0.00000 -0.12495 -0.12230 -0.24542 D9 1.87545 0.00318 0.00000 -0.14787 -0.14494 1.73051 D10 0.00272 0.00092 0.00000 -0.07294 -0.07012 -0.06740 D11 -3.02501 0.00124 0.00000 0.06036 0.06254 -2.96247 D12 -2.24755 0.00950 0.00000 0.10287 0.09951 -2.14804 D13 1.00790 0.00983 0.00000 0.23617 0.23217 1.24007 D14 2.25008 -0.00591 0.00000 0.12902 0.13052 2.38060 D15 -0.77765 -0.00559 0.00000 0.26231 0.26318 -0.51447 D16 1.66972 -0.00379 0.00000 0.03535 0.03518 1.70490 D17 -1.68950 0.00309 0.00000 -0.03900 -0.03905 -1.72855 D18 -0.38680 0.00074 0.00000 -0.05306 -0.05216 -0.43896 D19 2.53716 0.00763 0.00000 -0.12741 -0.12639 2.41077 D20 -2.53526 -0.00807 0.00000 0.06760 0.06669 -2.46856 D21 0.38871 -0.00119 0.00000 -0.00675 -0.00754 0.38117 D22 -1.81545 -0.00484 0.00000 0.07260 0.07327 -1.74218 D23 1.28264 -0.00572 0.00000 0.24379 0.24317 1.52582 D24 1.51605 -0.01051 0.00000 0.11192 0.11254 1.62859 D25 -1.66904 -0.01139 0.00000 0.28311 0.28244 -1.38660 D26 0.03128 -0.00008 0.00000 0.04410 0.04494 0.07622 D27 3.05600 -0.00103 0.00000 -0.09376 -0.09366 2.96234 D28 -3.06593 0.00086 0.00000 -0.12999 -0.13009 3.08716 D29 -0.04122 -0.00009 0.00000 -0.26784 -0.26868 -0.30991 Item Value Threshold Converged? Maximum Force 0.090674 0.000450 NO RMS Force 0.019631 0.000300 NO Maximum Displacement 0.472446 0.001800 NO RMS Displacement 0.166344 0.001200 NO Predicted change in Energy=-2.903459D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842772 0.435363 0.082253 2 6 0 1.797475 -0.853439 0.026830 3 6 0 1.122320 -2.082514 -0.134674 4 6 0 -2.829406 0.127303 -0.132173 5 6 0 -1.842255 1.101236 -0.011558 6 6 0 -0.513907 1.090360 0.077156 7 1 0 1.161186 0.805274 1.112973 8 1 0 2.543344 -0.697248 -0.789817 9 1 0 1.005649 -2.570194 -1.079635 10 1 0 -3.271925 -0.099587 -1.079853 11 1 0 -2.310201 2.102058 0.145396 12 1 0 -0.169431 2.155776 -0.032988 13 1 0 -3.341919 -0.296705 0.701673 14 1 0 0.904161 -2.744098 0.676894 15 1 0 2.391494 -0.865155 0.975068 16 1 0 1.442244 1.144569 -0.549507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.604848 0.000000 3 C 2.542619 1.411575 0.000000 4 C 3.691310 4.732352 4.527630 0.000000 5 C 2.767952 4.131568 4.352026 1.391963 0.000000 6 C 1.506528 3.020492 3.576205 2.516512 1.331351 7 H 1.140440 2.082282 3.146022 4.234957 3.220686 8 H 2.221544 1.116973 2.089853 5.475291 4.803510 9 H 3.226435 2.190548 1.069764 4.783494 4.767676 10 H 4.308991 5.243267 4.912714 1.070233 2.151090 11 H 3.566945 5.061820 5.419529 2.060650 1.115909 12 H 1.999415 3.595507 4.431938 3.346641 1.977587 13 H 4.293162 5.213322 4.880371 1.066654 2.170698 14 H 3.235172 2.189792 1.069546 4.779022 4.775286 15 H 2.210657 1.118996 2.079493 5.428513 4.771242 16 H 1.123148 2.109594 3.269328 4.410895 3.328543 6 7 8 9 10 6 C 0.000000 7 H 1.990007 0.000000 8 H 3.646089 2.790796 0.000000 9 H 4.128785 4.028089 2.440579 0.000000 10 H 3.218898 5.027896 5.853091 4.939791 0.000000 11 H 2.062731 3.829932 5.680461 5.858796 2.696923 12 H 1.125126 2.215316 4.008951 4.981071 3.975935 13 H 3.211171 4.654190 6.084512 5.219497 1.793763 14 H 4.132030 3.585285 3.004623 1.768031 5.245883 15 H 3.615473 2.079185 1.779346 3.008243 6.073147 16 H 2.054793 1.719870 2.159272 3.777713 4.904344 11 12 13 14 15 11 H 0.000000 12 H 2.148860 0.000000 13 H 2.669822 4.076649 0.000000 14 H 5.839507 5.066094 4.900973 0.000000 15 H 5.621267 4.086630 5.768007 2.414849 0.000000 16 H 3.934529 1.971505 5.150819 4.112825 2.695254 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 -0.692377 -0.896369 -0.003003 2 6 0 -2.126710 -0.176508 0.002121 3 6 0 -2.080022 1.234156 -0.017642 4 6 0 2.443830 1.050409 0.003334 5 6 0 2.003774 -0.270074 -0.012127 6 6 0 0.813828 -0.866858 0.007161 7 1 0 -0.817137 -1.471246 0.974011 8 1 0 -2.714325 -0.568748 -0.863029 9 1 0 -2.189153 1.814197 -0.909851 10 1 0 2.743327 1.545861 -0.896793 11 1 0 2.872904 -0.963506 0.082841 12 1 0 0.990059 -1.956288 -0.211909 13 1 0 2.701978 1.573630 0.896278 14 1 0 -2.191708 1.838040 0.858018 15 1 0 -2.669331 -0.528411 0.915290 16 1 0 -0.900551 -1.732075 -0.723919 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3189505 1.7070968 1.3908621 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 134.2188834856 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.001868 -0.001167 0.003440 Ang= 0.47 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) = 0.296297626259 A.U. after 19 cycles NFock= 18 Conv=0.44D-08 -V/T= 1.0143 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 0.026047114 0.024414025 0.027709232 2 6 -0.013088765 0.016130464 -0.001772085 3 6 -0.012493858 -0.031803312 -0.005128320 4 6 -0.017649754 -0.027196763 -0.003937295 5 6 0.010065808 0.002354449 0.014043853 6 6 0.023940518 0.005902127 -0.025017503 7 1 -0.001324752 -0.004806222 0.001881463 8 1 -0.004078439 0.004577487 0.000201948 9 1 -0.005297637 0.004633187 -0.004711853 10 1 0.000763858 -0.000750065 -0.002998007 11 1 -0.000138456 0.003278760 -0.007212538 12 1 0.000127999 0.004525505 0.008012060 13 1 0.003958741 -0.004888889 0.003867086 14 1 -0.005762941 0.003489653 0.004839425 15 1 -0.002619141 0.005150521 -0.001197589 16 1 -0.002450297 -0.005010925 -0.008579878 ------------------------------------------------------------------- Cartesian Forces: Max 0.031803312 RMS 0.011931821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.091040860 RMS 0.019823831 Search for a saddle point. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29095 -0.02208 0.00187 0.00587 0.01195 Eigenvalues --- 0.01403 0.01661 0.02210 0.02766 0.03072 Eigenvalues --- 0.03586 0.04650 0.05994 0.06244 0.07909 Eigenvalues --- 0.08586 0.09756 0.09984 0.10831 0.10856 Eigenvalues --- 0.11494 0.12510 0.14193 0.16108 0.16675 Eigenvalues --- 0.18911 0.24233 0.24651 0.24718 0.25089 Eigenvalues --- 0.25632 0.26446 0.26562 0.27001 0.27234 Eigenvalues --- 0.27954 0.38558 0.41053 0.43973 0.58465 Eigenvalues --- 0.84669 0.96090 Eigenvectors required to have negative eigenvalues: A1 A22 A24 A23 D15 1 -0.53687 -0.42802 0.21795 0.21403 -0.21357 A19 A5 A3 A2 D13 1 -0.21313 0.20254 0.19044 0.16824 -0.16235 RFO step: Lambda0=6.015291552D-02 Lambda=-6.29868196D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08072773 RMS(Int)= 0.05293147 Iteration 2 RMS(Cart)= 0.05751503 RMS(Int)= 0.00390491 Iteration 3 RMS(Cart)= 0.00362860 RMS(Int)= 0.00167566 Iteration 4 RMS(Cart)= 0.00002436 RMS(Int)= 0.00167548 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00167548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.03272 -0.02726 0.00000 -0.01423 -0.01423 3.01849 R2 2.84693 -0.02622 0.00000 -0.02627 -0.02627 2.82065 R3 2.15512 -0.00023 0.00000 0.00435 0.00435 2.15947 R4 2.12244 0.00035 0.00000 -0.00813 -0.00813 2.11431 R5 2.66749 0.03246 0.00000 -0.00795 -0.00795 2.65954 R6 2.11077 -0.00223 0.00000 -0.00692 -0.00692 2.10385 R7 2.11460 -0.00246 0.00000 -0.00080 -0.00080 2.11380 R8 2.02156 0.00263 0.00000 -0.00288 -0.00288 2.01868 R9 2.02115 0.00269 0.00000 0.00085 0.00085 2.02200 R10 2.63043 0.03241 0.00000 -0.05664 -0.05664 2.57379 R11 2.02245 0.00250 0.00000 -0.00245 -0.00245 2.02000 R12 2.01568 0.00306 0.00000 0.01113 0.01113 2.02681 R13 2.51589 0.00252 0.00000 0.05382 0.05382 2.56971 R14 2.10876 0.00198 0.00000 0.00777 0.00777 2.11653 R15 2.12618 0.00354 0.00000 0.00212 0.00212 2.12830 A1 2.65675 -0.09104 0.00000 -0.02798 -0.02855 2.62820 A2 1.69673 0.02036 0.00000 -0.05166 -0.05334 1.64339 A3 1.74178 0.03281 0.00000 0.01990 0.02026 1.76204 A4 1.68451 0.02529 0.00000 0.01794 0.01558 1.70009 A5 1.77646 0.03632 0.00000 0.02521 0.02540 1.80186 A6 1.72596 0.00020 0.00000 0.03534 0.03560 1.76156 A7 2.00276 -0.02244 0.00000 0.04958 0.04972 2.05249 A8 1.88619 0.00242 0.00000 -0.04583 -0.04745 1.83875 A9 1.87019 0.00290 0.00000 -0.06446 -0.06505 1.80514 A10 1.93638 0.00964 0.00000 0.03925 0.03960 1.97597 A11 1.91957 0.01014 0.00000 0.01094 0.01192 1.93149 A12 1.84060 -0.00132 0.00000 0.00306 0.00041 1.84101 A13 2.15336 -0.00155 0.00000 -0.00186 -0.00233 2.15103 A14 2.15237 -0.00131 0.00000 -0.01267 -0.01313 2.13923 A15 1.94554 0.00443 0.00000 0.02850 0.02802 1.97356 A16 2.11565 -0.00017 0.00000 0.01316 0.01286 2.12851 A17 2.15453 -0.00109 0.00000 -0.01516 -0.01546 2.13907 A18 1.99246 0.00237 0.00000 0.01074 0.01044 2.00290 A19 2.35694 -0.03040 0.00000 0.05485 0.05478 2.41172 A20 1.92018 0.01581 0.00000 -0.00999 -0.01006 1.91012 A21 2.00022 0.01463 0.00000 -0.04269 -0.04278 1.95744 A22 2.69582 -0.07637 0.00000 -0.00820 -0.01456 2.68126 A23 1.70754 0.03820 0.00000 0.01598 0.00839 1.71593 A24 1.86629 0.03637 0.00000 -0.04107 -0.04811 1.81818 D1 0.03743 -0.00175 0.00000 0.02007 0.01965 0.05708 D2 2.20805 -0.00317 0.00000 0.07092 0.06932 2.27737 D3 -2.09921 -0.00213 0.00000 0.02122 0.02190 -2.07731 D4 2.11543 -0.00316 0.00000 -0.08524 -0.08453 2.03090 D5 -1.99713 -0.00458 0.00000 -0.03439 -0.03486 -2.03200 D6 -0.02121 -0.00354 0.00000 -0.08408 -0.08228 -0.10349 D7 -2.41604 0.00635 0.00000 -0.05600 -0.05620 -2.47224 D8 -0.24542 0.00493 0.00000 -0.00515 -0.00654 -0.25196 D9 1.73051 0.00597 0.00000 -0.05485 -0.05396 1.67655 D10 -0.06740 0.00460 0.00000 -0.02739 -0.02799 -0.09538 D11 -2.96247 0.00051 0.00000 0.27652 0.27683 -2.68564 D12 -2.14804 0.00656 0.00000 0.09262 0.09257 -2.05547 D13 1.24007 0.00247 0.00000 0.39653 0.39738 1.63745 D14 2.38060 -0.00517 0.00000 0.04801 0.04730 2.42790 D15 -0.51447 -0.00927 0.00000 0.35192 0.35212 -0.16236 D16 1.70490 -0.00449 0.00000 -0.04797 -0.04756 1.65734 D17 -1.72855 0.00324 0.00000 0.01905 0.01951 -1.70905 D18 -0.43896 0.00151 0.00000 -0.05540 -0.05601 -0.49497 D19 2.41077 0.00924 0.00000 0.01161 0.01106 2.42183 D20 -2.46856 -0.00876 0.00000 -0.08912 -0.08900 -2.55756 D21 0.38117 -0.00103 0.00000 -0.02211 -0.02193 0.35924 D22 -1.74218 0.00237 0.00000 -0.34693 -0.34679 -2.08898 D23 1.52582 -0.00012 0.00000 -0.36591 -0.36601 1.15981 D24 1.62859 -0.00401 0.00000 -0.39648 -0.39639 1.23220 D25 -1.38660 -0.00650 0.00000 -0.41546 -0.41560 -1.80220 D26 0.07622 -0.00035 0.00000 0.11466 0.11324 0.18947 D27 2.96234 0.00238 0.00000 -0.19694 -0.19530 2.76704 D28 3.08716 0.00209 0.00000 0.13638 0.13475 -3.06127 D29 -0.30991 0.00482 0.00000 -0.17522 -0.17380 -0.48370 Item Value Threshold Converged? Maximum Force 0.091041 0.000450 NO RMS Force 0.019824 0.000300 NO Maximum Displacement 0.518089 0.001800 NO RMS Displacement 0.129773 0.001200 NO Predicted change in Energy=-2.631589D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858374 0.446702 0.101883 2 6 0 1.780575 -0.856056 0.040312 3 6 0 1.145383 -2.095578 -0.161686 4 6 0 -2.847566 0.155280 -0.104334 5 6 0 -1.844002 1.073374 -0.033729 6 6 0 -0.489843 1.087085 0.089581 7 1 0 1.125236 0.685955 1.186965 8 1 0 2.557566 -0.631284 -0.724689 9 1 0 1.033069 -2.546181 -1.123702 10 1 0 -3.493753 0.087634 -0.953155 11 1 0 -2.283075 2.102538 0.016129 12 1 0 -0.187000 2.096703 -0.307149 13 1 0 -3.149224 -0.436074 0.738074 14 1 0 0.911934 -2.761072 0.642992 15 1 0 2.315716 -0.842117 1.022470 16 1 0 1.498211 1.186092 -0.441924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.597318 0.000000 3 C 2.571970 1.407369 0.000000 4 C 3.723096 4.739558 4.584026 0.000000 5 C 2.777399 4.106792 4.358331 1.361992 0.000000 6 C 1.492625 2.988816 3.586983 2.542582 1.359831 7 H 1.142743 2.030291 3.091310 4.210966 3.233661 8 H 2.175437 1.113312 2.110779 5.497179 4.770438 9 H 3.238815 2.184082 1.068238 4.836976 4.750448 10 H 4.492554 5.449409 5.187911 1.068938 2.130423 11 H 3.552160 5.026640 5.423110 2.031004 1.120022 12 H 1.995650 3.565230 4.401321 3.299829 1.966626 13 H 4.152695 4.996616 4.691180 1.072543 2.139560 14 H 3.253534 2.178726 1.069994 4.816373 4.770337 15 H 2.152296 1.118573 2.084003 5.378101 4.699778 16 H 1.118845 2.117227 3.312458 4.479098 3.368934 6 7 8 9 10 6 C 0.000000 7 H 1.993399 0.000000 8 H 3.592009 2.727839 0.000000 9 H 4.122128 3.974215 2.479946 0.000000 10 H 3.333118 5.125735 6.098155 5.240056 0.000000 11 H 2.062091 3.872228 5.608422 5.822938 2.542654 12 H 1.126249 2.438145 3.892158 4.869466 3.922792 13 H 3.132550 4.442011 5.894509 5.040867 1.803670 14 H 4.132742 3.496199 3.019048 1.783832 5.483875 15 H 3.530335 1.944044 1.776374 3.025735 6.206243 16 H 2.060256 1.744284 2.122509 3.822438 5.136893 11 12 13 14 15 11 H 0.000000 12 H 2.120866 0.000000 13 H 2.777763 4.035124 0.000000 14 H 5.852840 5.070346 4.680562 0.000000 15 H 5.552710 4.082663 5.487378 2.407696 0.000000 16 H 3.917628 1.920237 5.061864 4.135319 2.631804 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 -0.700465 -0.912860 0.021679 2 6 0 -2.110435 -0.162359 0.009077 3 6 0 -2.100463 1.242728 -0.070399 4 6 0 2.477534 1.026666 0.022107 5 6 0 1.995364 -0.246276 -0.024293 6 6 0 0.791697 -0.876651 0.030064 7 1 0 -0.843383 -1.340139 1.071855 8 1 0 -2.693421 -0.643998 -0.808000 9 1 0 -2.192253 1.777927 -0.990327 10 1 0 3.033601 1.450815 -0.786296 11 1 0 2.850909 -0.969105 -0.027548 12 1 0 0.981597 -1.875878 -0.453590 13 1 0 2.470055 1.614400 0.919248 14 1 0 -2.201816 1.869108 0.791147 15 1 0 -2.593202 -0.500574 0.959736 16 1 0 -0.931479 -1.810038 -0.605631 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3437180 1.6976745 1.3870297 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 134.3251050983 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.007752 0.002295 0.001530 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) = 0.286336183120 A.U. after 20 cycles NFock= 19 Conv=0.67D-08 -V/T= 1.0138 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 -0.005825930 0.037098744 0.043114460 2 6 -0.000163284 -0.005504320 -0.000897527 3 6 -0.004357140 -0.016283322 -0.004785455 4 6 -0.014296331 -0.025682189 0.010443696 5 6 -0.001780015 0.010683266 0.015414098 6 6 0.041903219 -0.004182945 -0.035034374 7 1 -0.002869393 -0.003183737 0.001467412 8 1 -0.003758642 0.001514611 -0.002798593 9 1 -0.006086226 0.003734409 -0.004246303 10 1 -0.008849531 0.008232040 0.001123565 11 1 0.002364965 0.003841498 -0.020241097 12 1 -0.000178885 0.006470273 0.006551354 13 1 0.010701004 -0.016893225 -0.004870420 14 1 -0.005559494 0.002176522 0.003190591 15 1 -0.000023972 0.000771644 -0.000952201 16 1 -0.001220345 -0.002793270 -0.007479206 ------------------------------------------------------------------- Cartesian Forces: Max 0.043114460 RMS 0.013880566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.078008141 RMS 0.017835628 Search for a saddle point. Step number 12 out of a maximum of 78 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 --- -0.22454 -0.03152 0.00072 0.00527 0.01011 Eigenvalues --- 0.01469 0.01782 0.02130 0.02662 0.03027 Eigenvalues --- 0.03511 0.04639 0.05909 0.06253 0.07966 Eigenvalues --- 0.08580 0.09761 0.09899 0.10746 0.10823 Eigenvalues --- 0.11417 0.12547 0.14097 0.16114 0.16873 Eigenvalues --- 0.18664 0.24234 0.24651 0.24711 0.25087 Eigenvalues --- 0.25631 0.26458 0.26562 0.26984 0.27218 Eigenvalues --- 0.27950 0.38490 0.41051 0.43957 0.58342 Eigenvalues --- 0.84689 0.95894 Eigenvectors required to have negative eigenvalues: A1 A22 A5 A3 A23 1 -0.59934 -0.47382 0.24242 0.22988 0.21890 A24 A19 A2 D15 A7 1 0.20443 -0.20416 0.14726 -0.13136 -0.12992 RFO step: Lambda0=6.525619289D-02 Lambda=-4.94403857D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.590 Iteration 1 RMS(Cart)= 0.25196063 RMS(Int)= 0.01221729 Iteration 2 RMS(Cart)= 0.02162469 RMS(Int)= 0.00112542 Iteration 3 RMS(Cart)= 0.00026578 RMS(Int)= 0.00111451 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00111451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01849 -0.00003 0.00000 0.10049 0.10049 3.11898 R2 2.82065 -0.03428 0.00000 -0.02759 -0.02759 2.79307 R3 2.15947 0.00006 0.00000 0.00573 0.00573 2.16520 R4 2.11431 0.00109 0.00000 0.00533 0.00533 2.11964 R5 2.65954 0.01720 0.00000 -0.04204 -0.04204 2.61750 R6 2.10385 -0.00039 0.00000 -0.00238 -0.00238 2.10148 R7 2.11380 -0.00084 0.00000 -0.00352 -0.00352 2.11027 R8 2.01868 0.00289 0.00000 0.00412 0.00412 2.02279 R9 2.02200 0.00226 0.00000 0.00375 0.00375 2.02575 R10 2.57379 0.03197 0.00000 0.01613 0.01613 2.58992 R11 2.02000 0.00394 0.00000 0.00285 0.00285 2.02285 R12 2.02681 0.00248 0.00000 -0.00108 -0.00108 2.02573 R13 2.56971 0.01184 0.00000 0.05013 0.05013 2.61984 R14 2.11653 0.00170 0.00000 0.00101 0.00101 2.11755 R15 2.12830 0.00344 0.00000 0.01831 0.01831 2.14661 A1 2.62820 -0.07801 0.00000 0.17620 0.17520 2.80340 A2 1.64339 0.01677 0.00000 -0.07547 -0.07372 1.56968 A3 1.76204 0.02979 0.00000 -0.07924 -0.08155 1.68049 A4 1.70009 0.01530 0.00000 -0.00702 -0.00374 1.69635 A5 1.80186 0.03260 0.00000 -0.05123 -0.05316 1.74870 A6 1.76156 0.00023 0.00000 -0.01622 -0.01999 1.74157 A7 2.05249 -0.02628 0.00000 0.00549 0.00563 2.05812 A8 1.83875 0.00560 0.00000 -0.03932 -0.03937 1.79938 A9 1.80514 0.00884 0.00000 -0.02296 -0.02307 1.78207 A10 1.97597 0.00777 0.00000 0.02512 0.02496 2.00094 A11 1.93149 0.00784 0.00000 0.02094 0.02082 1.95231 A12 1.84101 -0.00181 0.00000 0.00570 0.00468 1.84569 A13 2.15103 -0.00117 0.00000 0.01462 0.01427 2.16531 A14 2.13923 -0.00011 0.00000 0.01412 0.01378 2.15301 A15 1.97356 0.00254 0.00000 -0.02015 -0.02050 1.95306 A16 2.12851 -0.00343 0.00000 -0.01737 -0.01745 2.11106 A17 2.13907 0.00518 0.00000 0.01912 0.01904 2.15812 A18 2.00290 -0.00065 0.00000 0.00174 0.00166 2.00456 A19 2.41172 -0.03372 0.00000 0.03013 0.03010 2.44182 A20 1.91012 0.01966 0.00000 -0.00616 -0.00618 1.90394 A21 1.95744 0.01426 0.00000 -0.02287 -0.02290 1.93454 A22 2.68126 -0.06737 0.00000 0.11177 0.11305 2.79431 A23 1.71593 0.03085 0.00000 -0.04523 -0.04365 1.67228 A24 1.81818 0.02836 0.00000 -0.07269 -0.07110 1.74708 D1 0.05708 -0.00190 0.00000 0.01489 0.01562 0.07270 D2 2.27737 -0.00606 0.00000 0.01887 0.01946 2.29683 D3 -2.07731 -0.00267 0.00000 0.00229 0.00328 -2.07403 D4 2.03090 -0.00053 0.00000 -0.00124 -0.00383 2.02708 D5 -2.03200 -0.00469 0.00000 0.00274 0.00001 -2.03199 D6 -0.10349 -0.00129 0.00000 -0.01384 -0.01617 -0.11966 D7 -2.47224 0.00673 0.00000 -0.04312 -0.04138 -2.51362 D8 -0.25196 0.00257 0.00000 -0.03914 -0.03754 -0.28949 D9 1.67655 0.00596 0.00000 -0.05572 -0.05372 1.62283 D10 -0.09538 0.00790 0.00000 0.01047 0.01094 -0.08444 D11 -2.68564 0.00211 0.00000 0.10371 0.10431 -2.58133 D12 -2.05547 0.00835 0.00000 0.03839 0.03682 -2.01866 D13 1.63745 0.00257 0.00000 0.13163 0.13019 1.76764 D14 2.42790 -0.00219 0.00000 0.06689 0.06780 2.49570 D15 -0.16236 -0.00798 0.00000 0.16013 0.16117 -0.00118 D16 1.65734 -0.00641 0.00000 -0.03960 -0.03966 1.61768 D17 -1.70905 0.00112 0.00000 0.00719 0.00716 -1.70188 D18 -0.49497 0.00113 0.00000 -0.01139 -0.01120 -0.50617 D19 2.42183 0.00865 0.00000 0.03540 0.03562 2.45745 D20 -2.55756 -0.00708 0.00000 -0.04959 -0.04976 -2.60732 D21 0.35924 0.00045 0.00000 -0.00279 -0.00294 0.35630 D22 -2.08898 -0.00737 0.00000 -0.16650 -0.16647 -2.25544 D23 1.15981 -0.01208 0.00000 -0.17945 -0.17948 0.98033 D24 1.23220 -0.01497 0.00000 -0.19112 -0.19109 1.04111 D25 -1.80220 -0.01968 0.00000 -0.20407 -0.20411 -2.00630 D26 0.18947 -0.00309 0.00000 0.01942 0.01952 0.20898 D27 2.76704 0.00118 0.00000 -0.06906 -0.06910 2.69794 D28 -3.06127 0.00183 0.00000 0.03339 0.03343 -3.02785 D29 -0.48370 0.00610 0.00000 -0.05509 -0.05519 -0.53889 Item Value Threshold Converged? Maximum Force 0.078008 0.000450 NO RMS Force 0.017836 0.000300 NO Maximum Displacement 0.823680 0.001800 NO RMS Displacement 0.256008 0.001200 NO Predicted change in Energy= 9.944798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744950 0.291975 0.082414 2 6 0 1.892103 -0.894320 0.052864 3 6 0 1.472290 -2.197435 -0.157398 4 6 0 -3.096990 0.377864 -0.069235 5 6 0 -1.948164 1.124494 -0.036307 6 6 0 -0.575780 0.955200 0.063134 7 1 0 0.997562 0.507149 1.179087 8 1 0 2.625376 -0.517245 -0.693318 9 1 0 1.422433 -2.663359 -1.119801 10 1 0 -3.826433 0.523506 -0.839011 11 1 0 -2.218261 2.211817 -0.015617 12 1 0 -0.220295 1.904674 -0.449198 13 1 0 -3.401048 -0.279520 0.721027 14 1 0 1.311802 -2.900288 0.635936 15 1 0 2.382259 -0.770953 1.048639 16 1 0 1.369795 1.079439 -0.415180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.650493 0.000000 3 C 2.604553 1.385122 0.000000 4 C 3.845891 5.150185 5.245784 0.000000 5 C 2.821355 4.339494 4.769631 1.370526 0.000000 6 C 1.478028 3.084035 3.765944 2.589853 1.386357 7 H 1.145776 2.008157 3.053904 4.282566 3.245858 8 H 2.189201 1.112053 2.107097 5.825476 4.903492 9 H 3.261642 2.173761 1.070417 5.547784 5.184854 10 H 4.669066 5.958802 5.995380 1.070446 2.129182 11 H 3.532141 5.152462 5.751675 2.034311 1.120558 12 H 1.953230 3.542408 4.447167 3.278856 1.940281 13 H 4.233643 5.370462 5.310315 1.071970 2.157703 14 H 3.289111 2.168094 1.071978 5.539042 5.222849 15 H 2.178116 1.116709 2.077840 5.708905 4.849988 16 H 1.121664 2.094658 3.288595 4.534760 3.339824 6 7 8 9 10 6 C 0.000000 7 H 1.980279 0.000000 8 H 3.603847 2.684224 0.000000 9 H 4.299553 3.939229 2.496952 0.000000 10 H 3.401025 5.229141 6.536837 6.146995 0.000000 11 H 2.069549 3.830760 5.600703 6.183948 2.472769 12 H 1.135938 2.467299 3.744747 4.900530 3.881213 13 H 3.152697 4.491818 6.194729 5.686590 1.805415 14 H 4.330803 3.464734 3.028413 1.775103 6.348172 15 H 3.563821 1.888901 1.777044 3.033908 6.617153 16 H 2.007357 1.734289 2.050182 3.808911 5.243041 11 12 13 14 15 11 H 0.000000 12 H 2.067413 0.000000 13 H 2.854538 4.032037 0.000000 14 H 6.246557 5.158730 5.393201 0.000000 15 H 5.585189 4.021913 5.813388 2.418733 0.000000 16 H 3.783659 1.791802 5.089074 4.116605 2.567450 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 -0.662879 -0.750893 0.035354 2 6 0 -2.228198 -0.227598 0.027229 3 6 0 -2.456601 1.132963 -0.096330 4 6 0 2.784752 0.953386 0.022964 5 6 0 2.110935 -0.238991 -0.027539 6 6 0 0.814961 -0.728048 0.029563 7 1 0 -0.796321 -1.129346 1.108559 8 1 0 -2.698033 -0.850528 -0.765157 9 1 0 -2.619944 1.631158 -1.029558 10 1 0 3.505137 1.210869 -0.725769 11 1 0 2.852881 -1.078262 -0.055674 12 1 0 0.942807 -1.698785 -0.546354 13 1 0 2.744065 1.623752 0.858472 14 1 0 -2.645635 1.777215 0.739339 15 1 0 -2.613892 -0.627668 0.995848 16 1 0 -0.848887 -1.703321 -0.527151 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5874264 1.4164093 1.2311033 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 132.7148117092 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.009751 -0.000972 -0.007119 Ang= 1.39 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) = 0.304629053574 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 1.0148 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 -0.024315072 0.063434006 0.052524279 2 6 0.015934468 -0.020455646 -0.001162653 3 6 -0.000282963 -0.015993737 -0.005057016 4 6 0.011124974 -0.003933121 0.012229083 5 6 -0.030199575 -0.005770812 0.017498076 6 6 0.049196832 -0.009678622 -0.037918938 7 1 -0.005008285 -0.010969138 0.002281169 8 1 -0.006509358 0.002174831 -0.003319621 9 1 -0.006736713 0.003550047 -0.004267833 10 1 -0.008126663 0.010015657 0.004852364 11 1 0.003700011 0.001009809 -0.020826114 12 1 -0.002005289 0.006074012 -0.000319995 13 1 0.009248329 -0.018609668 -0.009281964 14 1 -0.006346352 0.001991073 0.003297236 15 1 -0.002315720 0.001892322 -0.000771063 16 1 0.002641378 -0.004731015 -0.009757011 ------------------------------------------------------------------- Cartesian Forces: Max 0.063434006 RMS 0.017965637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078056062 RMS 0.017808279 Search for a saddle point. Step number 13 out of a maximum of 78 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 --- -0.14344 -0.03578 0.00066 0.00543 0.00964 Eigenvalues --- 0.01504 0.01953 0.02214 0.02659 0.03120 Eigenvalues --- 0.03481 0.04664 0.06163 0.06397 0.07897 Eigenvalues --- 0.08481 0.09714 0.10223 0.10787 0.10874 Eigenvalues --- 0.11389 0.12547 0.13982 0.16103 0.16653 Eigenvalues --- 0.18546 0.24238 0.24651 0.24863 0.25086 Eigenvalues --- 0.25625 0.26469 0.26562 0.26985 0.27207 Eigenvalues --- 0.27955 0.38945 0.40949 0.43822 0.58780 Eigenvalues --- 0.84678 0.95721 Eigenvectors required to have negative eigenvalues: A1 A22 D25 D23 D24 1 -0.50024 -0.41954 -0.30653 -0.26151 -0.24770 A5 D22 A3 A19 A23 1 0.21939 -0.20269 0.19721 -0.18420 0.18375 RFO step: Lambda0=8.093025277D-02 Lambda=-5.02220478D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08558979 RMS(Int)= 0.06955782 Iteration 2 RMS(Cart)= 0.05799039 RMS(Int)= 0.02206727 Iteration 3 RMS(Cart)= 0.02566250 RMS(Int)= 0.00117949 Iteration 4 RMS(Cart)= 0.00110269 RMS(Int)= 0.00050080 Iteration 5 RMS(Cart)= 0.00000174 RMS(Int)= 0.00050080 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.11898 0.01515 0.00000 -0.14249 -0.14249 2.97649 R2 2.79307 -0.03837 0.00000 0.06739 0.06739 2.86046 R3 2.16520 -0.00098 0.00000 0.00779 0.00779 2.17300 R4 2.11964 0.00248 0.00000 0.00056 0.00056 2.12019 R5 2.61750 0.01480 0.00000 0.02091 0.02091 2.63841 R6 2.10148 -0.00133 0.00000 0.00207 0.00207 2.10354 R7 2.11027 -0.00149 0.00000 0.00854 0.00854 2.11882 R8 2.02279 0.00261 0.00000 -0.00270 -0.00270 2.02010 R9 2.02575 0.00208 0.00000 -0.00267 -0.00267 2.02307 R10 2.58992 -0.00363 0.00000 0.06737 0.06737 2.65729 R11 2.02285 0.00341 0.00000 -0.00472 -0.00472 2.01813 R12 2.02573 0.00195 0.00000 -0.00932 -0.00932 2.01641 R13 2.61984 0.01168 0.00000 -0.05486 -0.05486 2.56498 R14 2.11755 -0.00030 0.00000 0.00455 0.00455 2.12210 R15 2.14661 0.00459 0.00000 0.00040 0.00040 2.14701 A1 2.80340 -0.07806 0.00000 0.03863 0.03860 2.84200 A2 1.56968 0.01224 0.00000 0.02571 0.02618 1.59586 A3 1.68049 0.02725 0.00000 0.00667 0.00650 1.68699 A4 1.69635 0.01610 0.00000 -0.04591 -0.04578 1.65058 A5 1.74870 0.03813 0.00000 -0.03559 -0.03592 1.71279 A6 1.74157 0.00453 0.00000 0.00118 0.00047 1.74204 A7 2.05812 -0.02485 0.00000 0.02834 0.02797 2.08609 A8 1.79938 0.00360 0.00000 0.03876 0.03840 1.83777 A9 1.78207 0.00711 0.00000 -0.01926 -0.01886 1.76321 A10 2.00094 0.00794 0.00000 -0.01240 -0.01376 1.98718 A11 1.95231 0.00815 0.00000 -0.01409 -0.01406 1.93826 A12 1.84569 -0.00064 0.00000 -0.02422 -0.02421 1.82148 A13 2.16531 -0.00182 0.00000 0.00241 0.00219 2.16749 A14 2.15301 -0.00054 0.00000 0.00643 0.00620 2.15921 A15 1.95306 0.00338 0.00000 -0.01475 -0.01499 1.93807 A16 2.11106 -0.00174 0.00000 -0.00900 -0.00912 2.10194 A17 2.15812 0.00320 0.00000 -0.00487 -0.00499 2.15312 A18 2.00456 -0.00053 0.00000 0.01030 0.01017 2.01473 A19 2.44182 -0.03480 0.00000 -0.00152 -0.00206 2.43976 A20 1.90394 0.02094 0.00000 -0.02560 -0.02612 1.87782 A21 1.93454 0.01405 0.00000 0.02278 0.02219 1.95673 A22 2.79431 -0.06895 0.00000 0.02674 0.02531 2.81962 A23 1.67228 0.03192 0.00000 -0.02157 -0.02323 1.64905 A24 1.74708 0.02423 0.00000 0.02795 0.02640 1.77348 D1 0.07270 -0.00076 0.00000 -0.00495 -0.00541 0.06729 D2 2.29683 -0.00451 0.00000 0.03114 0.03157 2.32840 D3 -2.07403 -0.00178 0.00000 0.01096 0.01081 -2.06323 D4 2.02708 -0.00081 0.00000 -0.02992 -0.03008 1.99700 D5 -2.03199 -0.00456 0.00000 0.00617 0.00690 -2.02508 D6 -0.11966 -0.00183 0.00000 -0.01401 -0.01386 -0.13352 D7 -2.51362 0.00560 0.00000 -0.02574 -0.02633 -2.53995 D8 -0.28949 0.00185 0.00000 0.01034 0.01065 -0.27884 D9 1.62283 0.00458 0.00000 -0.00984 -0.01011 1.61272 D10 -0.08444 0.00561 0.00000 -0.03546 -0.03581 -0.12025 D11 -2.58133 0.00235 0.00000 -0.17140 -0.17136 -2.75269 D12 -2.01866 0.01104 0.00000 -0.02413 -0.02356 -2.04221 D13 1.76764 0.00778 0.00000 -0.16007 -0.15911 1.60853 D14 2.49570 -0.00326 0.00000 -0.00989 -0.01070 2.48500 D15 -0.00118 -0.00652 0.00000 -0.14584 -0.14626 -0.14744 D16 1.61768 -0.00667 0.00000 0.06515 0.06501 1.68269 D17 -1.70188 0.00134 0.00000 0.01956 0.01944 -1.68244 D18 -0.50617 0.00253 0.00000 -0.00341 -0.00307 -0.50924 D19 2.45745 0.01053 0.00000 -0.04900 -0.04864 2.40881 D20 -2.60732 -0.00871 0.00000 0.04854 0.04830 -2.55902 D21 0.35630 -0.00071 0.00000 0.00294 0.00273 0.35903 D22 -2.25544 -0.00903 0.00000 0.43378 0.43412 -1.82132 D23 0.98033 -0.01404 0.00000 0.50378 0.50346 1.48379 D24 1.04111 -0.01658 0.00000 0.46206 0.46238 1.50349 D25 -2.00630 -0.02160 0.00000 0.53206 0.53172 -1.47459 D26 0.20898 -0.00387 0.00000 -0.05782 -0.05794 0.15105 D27 2.69794 -0.00137 0.00000 0.07490 0.07560 2.77354 D28 -3.02785 0.00138 0.00000 -0.13029 -0.13099 3.12435 D29 -0.53889 0.00388 0.00000 0.00243 0.00254 -0.53634 Item Value Threshold Converged? Maximum Force 0.078056 0.000450 NO RMS Force 0.017808 0.000300 NO Maximum Displacement 0.594022 0.001800 NO RMS Displacement 0.138713 0.001200 NO Predicted change in Energy= 1.512097D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744136 0.227501 0.046528 2 6 0 1.870718 -0.872580 0.007276 3 6 0 1.517753 -2.213259 -0.158068 4 6 0 -3.141814 0.402891 -0.082713 5 6 0 -1.941289 1.131362 -0.009205 6 6 0 -0.602380 0.918886 0.058004 7 1 0 0.983394 0.474624 1.143778 8 1 0 2.612277 -0.507033 -0.738085 9 1 0 1.520558 -2.723710 -1.097307 10 1 0 -3.675149 0.330730 -1.005136 11 1 0 -2.207805 2.207943 0.166840 12 1 0 -0.194228 1.914298 -0.307239 13 1 0 -3.658377 0.034823 0.775346 14 1 0 1.403506 -2.902077 0.653464 15 1 0 2.367533 -0.706158 0.998554 16 1 0 1.332767 1.034758 -0.464000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575089 0.000000 3 C 2.568589 1.396188 0.000000 4 C 3.892053 5.173045 5.344294 0.000000 5 C 2.834005 4.306676 4.813899 1.406177 0.000000 6 C 1.513688 3.054200 3.788401 2.595145 1.357329 7 H 1.149900 1.973306 3.033983 4.304273 3.211612 8 H 2.155251 1.113148 2.108461 5.862341 4.893932 9 H 3.258962 2.183895 1.068989 5.704625 5.294330 10 H 4.543868 5.764509 5.844282 1.067950 2.153871 11 H 3.556766 5.113651 5.790714 2.047648 1.122964 12 H 1.962387 3.482759 4.471001 3.320094 1.937534 13 H 4.466589 5.655457 5.719917 1.067040 2.183188 14 H 3.255364 2.180529 1.070565 5.667866 5.281611 15 H 2.100830 1.121229 2.081167 5.722939 4.791451 16 H 1.121958 2.037016 3.267634 4.535032 3.306904 6 7 8 9 10 6 C 0.000000 7 H 1.972550 0.000000 8 H 3.605693 2.675503 0.000000 9 H 4.371512 3.942124 2.496908 0.000000 10 H 3.304255 5.132305 6.348613 6.027725 0.000000 11 H 2.061771 3.760659 5.605638 6.310305 2.655288 12 H 1.136149 2.359005 3.731614 5.007575 3.887358 13 H 3.261175 4.677094 6.473421 6.159358 1.804981 14 H 4.356365 3.437879 3.022214 1.763722 6.244576 15 H 3.513657 1.825150 1.765068 3.029937 6.450109 16 H 2.007663 1.738034 2.022224 3.816075 5.086030 11 12 13 14 15 11 H 0.000000 12 H 2.089371 0.000000 13 H 2.682702 4.087144 0.000000 14 H 6.276199 5.164608 5.853451 0.000000 15 H 5.487936 3.890309 6.075398 2.422911 0.000000 16 H 3.782852 1.769146 5.239023 4.092970 2.498118 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 -0.692251 -0.700106 0.006028 2 6 0 -2.199645 -0.243301 0.006242 3 6 0 -2.506121 1.117745 -0.048226 4 6 0 2.835110 0.944823 0.004919 5 6 0 2.106937 -0.257907 -0.018228 6 6 0 0.821384 -0.692114 0.015823 7 1 0 -0.788594 -1.117870 1.073016 8 1 0 -2.689666 -0.847350 -0.790062 9 1 0 -2.745857 1.643968 -0.947311 10 1 0 3.273367 1.329149 -0.889923 11 1 0 2.840874 -1.101110 0.088518 12 1 0 0.918603 -1.730273 -0.435409 13 1 0 3.124588 1.438334 0.905600 14 1 0 -2.721697 1.713294 0.814883 15 1 0 -2.561863 -0.699725 0.964172 16 1 0 -0.842240 -1.643254 -0.582839 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8584193 1.3907694 1.2186766 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 132.7188637345 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.008451 -0.003185 -0.000160 Ang= -1.04 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) = 0.347013640759 A.U. after 21 cycles NFock= 20 Conv=0.64D-08 -V/T= 1.0168 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 -0.006363701 0.052041711 0.046378974 2 6 0.003889371 0.001344213 -0.000057198 3 6 -0.004958791 -0.035507223 -0.006954536 4 6 0.000715885 -0.010998292 0.005017703 5 6 0.005259564 -0.011545534 0.019288664 6 6 0.014717104 0.001713485 -0.040128633 7 1 -0.007490032 -0.000771003 0.002928831 8 1 -0.002561932 -0.001370035 -0.005024471 9 1 -0.005880553 0.003479501 -0.005621468 10 1 -0.004216149 0.007063746 -0.001545963 11 1 0.001437973 0.002755540 -0.018347811 12 1 0.000115328 0.006962318 0.009474600 13 1 0.006854477 -0.013926323 0.000816618 14 1 -0.005644900 0.002258615 0.004527574 15 1 0.002983563 -0.002841525 0.000144983 16 1 0.001142793 -0.000659194 -0.010897869 ------------------------------------------------------------------- Cartesian Forces: Max 0.052041711 RMS 0.014382014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.094765293 RMS 0.020506585 Search for a saddle point. Step number 14 out of a maximum of 78 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 --- -0.09143 -0.00572 -0.00037 0.00473 0.00986 Eigenvalues --- 0.01486 0.01827 0.02199 0.02639 0.03111 Eigenvalues --- 0.03527 0.04670 0.05959 0.06274 0.07721 Eigenvalues --- 0.08445 0.09706 0.10159 0.10814 0.10835 Eigenvalues --- 0.11414 0.12546 0.14037 0.16091 0.16723 Eigenvalues --- 0.18665 0.24241 0.24651 0.24871 0.25084 Eigenvalues --- 0.25642 0.26474 0.26562 0.27005 0.27208 Eigenvalues --- 0.27962 0.38959 0.40969 0.43767 0.58826 Eigenvalues --- 0.84692 0.95900 Eigenvectors required to have negative eigenvalues: A1 A22 A3 R1 A24 1 0.50307 0.42083 -0.26033 0.22717 -0.21817 A19 A23 D22 A2 A5 1 0.19358 -0.16916 -0.16911 -0.16800 -0.16557 RFO step: Lambda0=9.384697985D-02 Lambda=-9.87754021D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.10727761 RMS(Int)= 0.01621816 Iteration 2 RMS(Cart)= 0.01927551 RMS(Int)= 0.00088305 Iteration 3 RMS(Cart)= 0.00060198 RMS(Int)= 0.00066528 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00066528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97649 0.01441 0.00000 0.20187 0.20187 3.17836 R2 2.86046 -0.03054 0.00000 -0.06890 -0.06890 2.79156 R3 2.17300 0.00107 0.00000 -0.01202 -0.01202 2.16097 R4 2.12019 0.00508 0.00000 0.00600 0.00600 2.12620 R5 2.63841 0.03371 0.00000 -0.03492 -0.03492 2.60349 R6 2.10354 0.00121 0.00000 -0.01269 -0.01269 2.09085 R7 2.11882 0.00103 0.00000 -0.00708 -0.00708 2.11174 R8 2.02010 0.00326 0.00000 0.00453 0.00453 2.02463 R9 2.02307 0.00258 0.00000 0.00462 0.00462 2.02769 R10 2.65729 0.00617 0.00000 -0.07181 -0.07181 2.58548 R11 2.01813 0.00296 0.00000 0.00690 0.00690 2.02504 R12 2.01641 0.00214 0.00000 0.00930 0.00930 2.02571 R13 2.56498 -0.01435 0.00000 0.05220 0.05220 2.61718 R14 2.12210 -0.00058 0.00000 0.00295 0.00295 2.12504 R15 2.14701 0.00310 0.00000 0.01897 0.01897 2.16598 A1 2.84200 -0.09477 0.00000 0.04871 0.04875 2.89074 A2 1.59586 0.02301 0.00000 -0.07125 -0.07160 1.52426 A3 1.68699 0.03872 0.00000 -0.06795 -0.06764 1.61935 A4 1.65058 0.01059 0.00000 0.05519 0.05531 1.70588 A5 1.71279 0.04207 0.00000 0.02097 0.02125 1.73404 A6 1.74204 0.00243 0.00000 0.02781 0.02485 1.76689 A7 2.08609 -0.02679 0.00000 -0.02436 -0.02418 2.06191 A8 1.83777 0.00781 0.00000 -0.03186 -0.03146 1.80632 A9 1.76321 0.01297 0.00000 -0.03982 -0.03986 1.72335 A10 1.98718 0.00626 0.00000 0.04776 0.04699 2.03417 A11 1.93826 0.00467 0.00000 0.02200 0.02059 1.95885 A12 1.82148 -0.00168 0.00000 0.02225 0.02052 1.84200 A13 2.16749 -0.00240 0.00000 0.01017 0.00998 2.17747 A14 2.15921 -0.00161 0.00000 0.00859 0.00840 2.16761 A15 1.93807 0.00508 0.00000 -0.01251 -0.01270 1.92537 A16 2.10194 -0.00213 0.00000 0.01312 0.01305 2.11499 A17 2.15312 0.00167 0.00000 0.01594 0.01587 2.16899 A18 2.01473 0.00135 0.00000 -0.02596 -0.02603 1.98870 A19 2.43976 -0.03604 0.00000 0.02000 0.02000 2.45976 A20 1.87782 0.01944 0.00000 0.01749 0.01749 1.89532 A21 1.95673 0.01673 0.00000 -0.03806 -0.03806 1.91867 A22 2.81962 -0.08087 0.00000 0.04180 0.04206 2.86168 A23 1.64905 0.03793 0.00000 0.00416 0.00447 1.65352 A24 1.77348 0.03374 0.00000 -0.05358 -0.05325 1.72023 D1 0.06729 -0.00079 0.00000 0.03245 0.03283 0.10012 D2 2.32840 -0.00648 0.00000 0.04931 0.04959 2.37799 D3 -2.06323 -0.00140 0.00000 0.04981 0.04994 -2.01328 D4 1.99700 -0.00042 0.00000 0.04504 0.04369 2.04068 D5 -2.02508 -0.00610 0.00000 0.06189 0.06045 -1.96464 D6 -0.13352 -0.00102 0.00000 0.06239 0.06080 -0.07272 D7 -2.53995 0.00665 0.00000 0.06117 0.06248 -2.47747 D8 -0.27884 0.00096 0.00000 0.07802 0.07924 -0.19960 D9 1.61272 0.00604 0.00000 0.07852 0.07959 1.69231 D10 -0.12025 0.00632 0.00000 0.00208 0.00246 -0.11780 D11 -2.75269 0.00005 0.00000 0.08602 0.08648 -2.66622 D12 -2.04221 0.00667 0.00000 0.00612 0.00535 -2.03686 D13 1.60853 0.00040 0.00000 0.09005 0.08938 1.69791 D14 2.48500 -0.00205 0.00000 -0.03326 -0.03299 2.45201 D15 -0.14744 -0.00831 0.00000 0.05068 0.05103 -0.09641 D16 1.68269 -0.00703 0.00000 -0.04134 -0.04141 1.64128 D17 -1.68244 0.00007 0.00000 -0.00532 -0.00538 -1.68781 D18 -0.50924 0.00041 0.00000 -0.01911 -0.01833 -0.52758 D19 2.40881 0.00751 0.00000 0.01691 0.01770 2.42651 D20 -2.55902 -0.00485 0.00000 -0.09460 -0.09533 -2.65435 D21 0.35903 0.00225 0.00000 -0.05858 -0.05929 0.29974 D22 -1.82132 -0.00434 0.00000 -0.25644 -0.25644 -2.07776 D23 1.48379 -0.00914 0.00000 -0.24751 -0.24750 1.23629 D24 1.50349 -0.01046 0.00000 -0.27485 -0.27486 1.22863 D25 -1.47459 -0.01527 0.00000 -0.26592 -0.26592 -1.74050 D26 0.15105 -0.00144 0.00000 0.02997 0.02992 0.18097 D27 2.77354 0.00271 0.00000 -0.04945 -0.04942 2.72411 D28 3.12435 0.00340 0.00000 0.02435 0.02432 -3.13451 D29 -0.53634 0.00755 0.00000 -0.05508 -0.05502 -0.59137 Item Value Threshold Converged? Maximum Force 0.094765 0.000450 NO RMS Force 0.020507 0.000300 NO Maximum Displacement 0.520817 0.001800 NO RMS Displacement 0.115816 0.001200 NO Predicted change in Energy=-5.711282D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679040 0.200927 0.050634 2 6 0 1.943046 -0.908530 0.035340 3 6 0 1.638094 -2.238311 -0.156393 4 6 0 -3.203082 0.494724 -0.067436 5 6 0 -1.995282 1.136213 -0.027286 6 6 0 -0.638071 0.869792 0.044058 7 1 0 0.960842 0.426381 1.135731 8 1 0 2.670440 -0.461511 -0.668409 9 1 0 1.645722 -2.736131 -1.105069 10 1 0 -3.863008 0.606335 -0.904320 11 1 0 -2.178176 2.236212 0.118005 12 1 0 -0.248687 1.841120 -0.423534 13 1 0 -3.636531 -0.028589 0.761640 14 1 0 1.522196 -2.950955 0.637368 15 1 0 2.354010 -0.711817 1.055722 16 1 0 1.281048 0.977138 -0.498013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.681916 0.000000 3 C 2.629169 1.377707 0.000000 4 C 3.895014 5.335009 5.560070 0.000000 5 C 2.834225 4.437941 4.960393 1.368175 0.000000 6 C 1.477228 3.134433 3.857643 2.594685 1.384952 7 H 1.143537 1.989364 3.037900 4.334807 3.255018 8 H 2.218450 1.106432 2.117763 5.981122 4.973200 9 H 3.300975 2.174640 1.071386 5.918278 5.423428 10 H 4.659023 6.073553 6.238070 1.071604 2.130343 11 H 3.508647 5.184660 5.887322 2.029187 1.124525 12 H 1.943128 3.546102 4.502562 3.266196 1.924708 13 H 4.379768 5.695041 5.792005 1.071961 2.161682 14 H 3.315046 2.170496 1.073010 5.890476 5.433172 15 H 2.156115 1.117482 2.076522 5.796422 4.848140 16 H 1.125136 2.068441 3.253198 4.530513 3.313794 6 7 8 9 10 6 C 0.000000 7 H 1.986174 0.000000 8 H 3.636787 2.639317 0.000000 9 H 4.420281 3.935952 2.532709 0.000000 10 H 3.371803 5.240584 6.624341 6.446587 0.000000 11 H 2.060217 3.763601 5.604037 6.390798 2.557403 12 H 1.146185 2.428118 3.726040 5.000451 3.849567 13 H 3.211352 4.634953 6.481539 6.222346 1.797176 14 H 4.429094 3.459751 3.036585 1.759970 6.635626 15 H 3.532351 1.800781 1.770709 3.044427 6.650610 16 H 1.997093 1.753563 2.007275 3.780195 5.173384 11 12 13 14 15 11 H 0.000000 12 H 2.042618 0.000000 13 H 2.769547 4.046967 0.000000 14 H 6.392902 5.217809 5.930273 0.000000 15 H 5.487340 3.934428 6.036545 2.425010 0.000000 16 H 3.732422 1.758438 5.175017 4.095993 2.533359 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 -0.644436 -0.654169 0.021286 2 6 0 -2.279682 -0.260751 0.027024 3 6 0 -2.628778 1.067538 -0.081874 4 6 0 2.927953 0.897936 0.009544 5 6 0 2.157881 -0.232461 -0.023546 6 6 0 0.832631 -0.632396 0.019534 7 1 0 -0.791324 -1.052764 1.082994 8 1 0 -2.713488 -0.949162 -0.722704 9 1 0 -2.865189 1.563567 -1.001620 10 1 0 3.565860 1.158889 -0.811012 11 1 0 2.831748 -1.128157 0.066946 12 1 0 0.941592 -1.641706 -0.512595 13 1 0 3.065819 1.509213 0.879276 14 1 0 -2.860016 1.700686 0.752992 15 1 0 -2.554100 -0.689901 1.021655 16 1 0 -0.814319 -1.584846 -0.587737 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5222512 1.3063426 1.1667013 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 132.0679962487 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.008767 0.001158 -0.002743 Ang= 1.06 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) = 0.337612147401 A.U. after 20 cycles NFock= 19 Conv=0.54D-08 -V/T= 1.0164 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 -0.027478987 0.069979064 0.045374285 2 6 0.020224013 -0.022731766 0.006493967 3 6 0.002380802 -0.017913142 -0.006628543 4 6 -0.001574249 -0.010816509 0.008709648 5 6 -0.015943580 -0.000844021 0.023591998 6 6 0.048364533 -0.005405734 -0.031701140 7 1 -0.007297161 -0.012025626 0.002225575 8 1 -0.008130851 0.001612902 -0.005782711 9 1 -0.006730586 0.004085028 -0.005196526 10 1 -0.007901500 0.014215934 0.004008986 11 1 0.002248007 0.003048829 -0.026170255 12 1 -0.002257627 0.002971645 -0.002129748 13 1 0.009970001 -0.023281875 -0.007086867 14 1 -0.007335179 0.002906828 0.004117832 15 1 -0.000242080 -0.000316247 -0.001007535 16 1 0.001704445 -0.005485311 -0.008818967 ------------------------------------------------------------------- Cartesian Forces: Max 0.069979064 RMS 0.018088099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081087907 RMS 0.018946337 Search for a saddle point. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06800 -0.00867 0.00209 0.00590 0.01053 Eigenvalues --- 0.01520 0.01847 0.02270 0.02599 0.03322 Eigenvalues --- 0.03496 0.04838 0.05746 0.06576 0.07988 Eigenvalues --- 0.08465 0.09717 0.10262 0.10811 0.10908 Eigenvalues --- 0.11360 0.12528 0.13979 0.16064 0.16830 Eigenvalues --- 0.18441 0.24255 0.24650 0.24929 0.25086 Eigenvalues --- 0.25637 0.26490 0.26562 0.27042 0.27189 Eigenvalues --- 0.27945 0.38980 0.40678 0.43744 0.58767 Eigenvalues --- 0.84654 0.95437 Eigenvectors required to have negative eigenvalues: R1 A1 D25 D23 D13 1 -0.41207 -0.29804 0.26865 0.24847 -0.24689 A3 D24 D22 A2 A22 1 0.24281 0.23695 0.21677 0.21553 -0.20561 RFO step: Lambda0=5.825114863D-03 Lambda=-1.28358809D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.26799400 RMS(Int)= 0.02233471 Iteration 2 RMS(Cart)= 0.04123454 RMS(Int)= 0.00132804 Iteration 3 RMS(Cart)= 0.00067529 RMS(Int)= 0.00118416 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00118416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17836 0.02154 0.00000 -0.00351 -0.00351 3.17485 R2 2.79156 -0.03831 0.00000 -0.06182 -0.06182 2.72973 R3 2.16097 -0.00206 0.00000 -0.00881 -0.00881 2.15216 R4 2.12620 0.00143 0.00000 -0.00356 -0.00356 2.12264 R5 2.60349 0.01420 0.00000 0.01427 0.01427 2.61776 R6 2.09085 -0.00102 0.00000 0.00234 0.00234 2.09319 R7 2.11174 -0.00106 0.00000 -0.00873 -0.00873 2.10301 R8 2.02463 0.00266 0.00000 0.00118 0.00118 2.02581 R9 2.02769 0.00191 0.00000 0.00257 0.00257 2.03026 R10 2.58548 0.00872 0.00000 -0.00643 -0.00643 2.57905 R11 2.02504 0.00322 0.00000 0.00371 0.00371 2.02874 R12 2.02571 0.00185 0.00000 0.00510 0.00510 2.03081 R13 2.61718 0.00938 0.00000 0.01862 0.01862 2.63580 R14 2.12504 -0.00076 0.00000 -0.00791 -0.00791 2.11713 R15 2.16598 0.00262 0.00000 -0.00716 -0.00716 2.15881 A1 2.89074 -0.08109 0.00000 -0.18516 -0.18619 2.70455 A2 1.52426 0.01373 0.00000 0.02436 0.02907 1.55333 A3 1.61935 0.02889 0.00000 0.07205 0.06838 1.68773 A4 1.70588 0.01424 0.00000 0.05234 0.05608 1.76197 A5 1.73404 0.03891 0.00000 0.07324 0.06883 1.80287 A6 1.76689 0.00573 0.00000 0.02906 0.02608 1.79297 A7 2.06191 -0.02535 0.00000 -0.03445 -0.03473 2.02718 A8 1.80632 0.00323 0.00000 -0.01143 -0.01203 1.79428 A9 1.72335 0.01005 0.00000 0.03219 0.03254 1.75589 A10 2.03417 0.00810 0.00000 -0.00153 -0.00238 2.03178 A11 1.95885 0.00608 0.00000 0.02434 0.02472 1.98357 A12 1.84200 -0.00030 0.00000 -0.00369 -0.00361 1.83839 A13 2.17747 -0.00268 0.00000 -0.00313 -0.00315 2.17432 A14 2.16761 -0.00162 0.00000 -0.00878 -0.00880 2.15880 A15 1.92537 0.00539 0.00000 0.01416 0.01413 1.93950 A16 2.11499 -0.00304 0.00000 0.00825 0.00813 2.12312 A17 2.16899 0.00358 0.00000 0.00121 0.00109 2.17008 A18 1.98870 0.00045 0.00000 -0.00565 -0.00577 1.98293 A19 2.45976 -0.03799 0.00000 -0.06445 -0.06477 2.39498 A20 1.89532 0.02190 0.00000 0.05244 0.05212 1.94744 A21 1.91867 0.01647 0.00000 0.01868 0.01834 1.93701 A22 2.86168 -0.07425 0.00000 -0.12776 -0.12743 2.73425 A23 1.65352 0.03420 0.00000 0.06684 0.06718 1.72070 A24 1.72023 0.02776 0.00000 0.04122 0.04169 1.76192 D1 0.10012 0.00082 0.00000 -0.03401 -0.03391 0.06622 D2 2.37799 -0.00473 0.00000 -0.07311 -0.07252 2.30547 D3 -2.01328 -0.00121 0.00000 -0.06999 -0.06957 -2.08285 D4 2.04068 0.00043 0.00000 0.02102 0.02054 2.06122 D5 -1.96464 -0.00511 0.00000 -0.01808 -0.01807 -1.98271 D6 -0.07272 -0.00159 0.00000 -0.01496 -0.01512 -0.08784 D7 -2.47747 0.00563 0.00000 0.04839 0.04796 -2.42951 D8 -0.19960 0.00008 0.00000 0.00929 0.00935 -0.19025 D9 1.69231 0.00360 0.00000 0.01241 0.01230 1.70461 D10 -0.11780 0.00398 0.00000 0.05505 0.05399 -0.06380 D11 -2.66622 0.00271 0.00000 0.04419 0.04353 -2.62268 D12 -2.03686 0.01148 0.00000 0.01901 0.02083 -2.01603 D13 1.69791 0.01021 0.00000 0.00815 0.01037 1.70828 D14 2.45201 -0.00414 0.00000 -0.03429 -0.03565 2.41635 D15 -0.09641 -0.00541 0.00000 -0.04515 -0.04611 -0.14253 D16 1.64128 -0.00840 0.00000 -0.00185 -0.00174 1.63955 D17 -1.68781 0.00010 0.00000 0.01602 0.01614 -1.67167 D18 -0.52758 0.00335 0.00000 0.05009 0.05003 -0.47754 D19 2.42651 0.01185 0.00000 0.06797 0.06791 2.49442 D20 -2.65435 -0.00777 0.00000 0.03586 0.03580 -2.61855 D21 0.29974 0.00073 0.00000 0.05373 0.05367 0.35341 D22 -2.07776 -0.01054 0.00000 -0.20648 -0.20631 -2.28407 D23 1.23629 -0.01784 0.00000 -0.27331 -0.27346 0.96283 D24 1.22863 -0.01824 0.00000 -0.23565 -0.23549 0.99313 D25 -1.74050 -0.02554 0.00000 -0.30248 -0.30264 -2.04315 D26 0.18097 -0.00394 0.00000 0.00646 0.00635 0.18732 D27 2.72411 -0.00357 0.00000 0.01698 0.01738 2.74150 D28 -3.13451 0.00366 0.00000 0.07576 0.07536 -3.05915 D29 -0.59137 0.00403 0.00000 0.08629 0.08639 -0.50498 Item Value Threshold Converged? Maximum Force 0.081088 0.000450 NO RMS Force 0.018946 0.000300 NO Maximum Displacement 0.960480 0.001800 NO RMS Displacement 0.295282 0.001200 NO Predicted change in Energy=-6.228531D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.789252 0.409635 0.101570 2 6 0 1.848275 -0.893998 0.061353 3 6 0 1.277963 -2.137323 -0.157345 4 6 0 -2.944430 0.238938 -0.084224 5 6 0 -1.897095 1.112995 -0.042814 6 6 0 -0.508859 1.042635 0.072668 7 1 0 1.100711 0.603762 1.179689 8 1 0 2.612614 -0.566879 -0.670571 9 1 0 1.181405 -2.601808 -1.118667 10 1 0 -3.701559 0.302604 -0.842673 11 1 0 -2.248704 2.176328 -0.013610 12 1 0 -0.201704 2.040697 -0.390574 13 1 0 -3.161078 -0.484179 0.680669 14 1 0 1.013932 -2.818730 0.630207 15 1 0 2.333530 -0.794488 1.057892 16 1 0 1.437346 1.122812 -0.475533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.680061 0.000000 3 C 2.606314 1.385259 0.000000 4 C 3.742197 4.926942 4.845675 0.000000 5 C 2.780652 4.250490 4.545183 1.364772 0.000000 6 C 1.444513 3.050697 3.654829 2.569543 1.394807 7 H 1.138874 2.013160 3.054935 4.253673 3.277296 8 H 2.207811 1.107671 2.123909 5.645696 4.853199 9 H 3.272850 2.180316 1.072012 5.114922 4.943115 10 H 4.590254 5.748893 5.587357 1.073565 2.133682 11 H 3.516198 5.120327 5.573655 2.059733 1.120338 12 H 1.970930 3.608197 4.438431 3.295866 1.963649 13 H 4.091377 5.064101 4.810430 1.074660 2.161491 14 H 3.279067 2.173550 1.074368 5.052561 4.938168 15 H 2.179279 1.112863 2.096241 5.498114 4.769510 16 H 1.123252 2.127119 3.279502 4.487128 3.362415 6 7 8 9 10 6 C 0.000000 7 H 2.002204 0.000000 8 H 3.589782 2.660774 0.000000 9 H 4.190255 3.945204 2.527862 0.000000 10 H 3.402767 5.219429 6.376081 5.688156 0.000000 11 H 2.078404 3.887866 5.620427 5.984762 2.511766 12 H 1.142394 2.495354 3.846848 4.898568 3.933745 13 H 3.120110 4.426678 5.930279 5.155494 1.797698 14 H 4.188065 3.467408 3.052645 1.770216 5.843626 15 H 3.524892 1.868096 1.765582 3.054702 6.421686 16 H 2.023528 1.767059 2.067451 3.788393 5.216884 11 12 13 14 15 11 H 0.000000 12 H 2.085835 0.000000 13 H 2.897023 4.034904 0.000000 14 H 6.000825 5.112123 4.783658 0.000000 15 H 5.565135 4.069857 5.516276 2.453937 0.000000 16 H 3.861376 1.880482 5.006468 4.115544 2.613537 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 -0.650355 -0.859091 0.035795 2 6 0 -2.188625 -0.183665 0.024408 3 6 0 -2.249098 1.195141 -0.094675 4 6 0 2.591452 1.010318 0.029768 5 6 0 2.061089 -0.245867 -0.027836 6 6 0 0.793752 -0.825663 0.028552 7 1 0 -0.852448 -1.252189 1.085398 8 1 0 -2.708033 -0.769173 -0.759384 9 1 0 -2.363490 1.721329 -1.021633 10 1 0 3.303506 1.354923 -0.696020 11 1 0 2.860732 -1.030355 -0.045352 12 1 0 0.984672 -1.817027 -0.506061 13 1 0 2.442172 1.694525 0.844919 14 1 0 -2.337450 1.862339 0.742766 15 1 0 -2.587447 -0.566243 0.990347 16 1 0 -0.891501 -1.745168 -0.611053 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7294630 1.5707735 1.3156510 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 133.4775995085 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.003678 0.003637 0.005817 Ang= -0.89 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) = 0.278199198238 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 1.0135 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 -0.008337882 0.050668747 0.042117095 2 6 0.011357963 -0.022554186 0.000091280 3 6 0.000857142 -0.011894377 -0.003364287 4 6 0.005911106 -0.004024068 0.009863243 5 6 -0.021129412 -0.005805670 0.019664619 6 6 0.030866548 0.002573134 -0.034083136 7 1 -0.004671311 -0.009216164 0.001472701 8 1 -0.006744952 0.002038582 -0.004516740 9 1 -0.005546933 0.005555038 -0.004008345 10 1 -0.007908684 0.009426237 0.005841255 11 1 0.002641201 -0.001292166 -0.020836916 12 1 -0.002659968 0.000827755 -0.000284462 13 1 0.012398781 -0.015300941 -0.010003719 14 1 -0.005322274 0.004089669 0.003011089 15 1 -0.002039247 -0.000466536 -0.000002773 16 1 0.000327921 -0.004625053 -0.004960906 ------------------------------------------------------------------- Cartesian Forces: Max 0.050668747 RMS 0.014305890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.071991341 RMS 0.015864123 Search for a saddle point. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05156 -0.00879 0.00388 0.00894 0.01190 Eigenvalues --- 0.01559 0.02170 0.02405 0.02743 0.03251 Eigenvalues --- 0.03458 0.04757 0.05481 0.06812 0.08148 Eigenvalues --- 0.08598 0.09833 0.10210 0.10748 0.10844 Eigenvalues --- 0.11390 0.12558 0.13992 0.16045 0.16834 Eigenvalues --- 0.18796 0.24262 0.24653 0.24934 0.25088 Eigenvalues --- 0.25679 0.26469 0.26562 0.27048 0.27213 Eigenvalues --- 0.27950 0.38774 0.41746 0.43981 0.58215 Eigenvalues --- 0.84793 0.95368 Eigenvectors required to have negative eigenvalues: R1 A1 A2 A3 D13 1 0.48293 0.30749 -0.25238 -0.25011 0.24558 A22 D24 A24 D25 D22 1 0.23193 -0.16939 -0.16621 -0.16382 -0.15356 RFO step: Lambda0=1.332565233D-02 Lambda=-1.00651399D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.22661771 RMS(Int)= 0.01010882 Iteration 2 RMS(Cart)= 0.02412499 RMS(Int)= 0.00141367 Iteration 3 RMS(Cart)= 0.00017195 RMS(Int)= 0.00141194 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00141194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17485 0.01355 0.00000 0.13503 0.13503 3.30989 R2 2.72973 -0.02344 0.00000 -0.06902 -0.06902 2.66072 R3 2.15216 -0.00145 0.00000 -0.00391 -0.00391 2.14825 R4 2.12264 -0.00020 0.00000 -0.01135 -0.01135 2.11128 R5 2.61776 0.00683 0.00000 -0.00053 -0.00053 2.61723 R6 2.09319 -0.00107 0.00000 -0.01710 -0.01710 2.07610 R7 2.10301 -0.00093 0.00000 -0.00775 -0.00775 2.09526 R8 2.02581 0.00169 0.00000 0.00444 0.00444 2.03025 R9 2.03026 0.00092 0.00000 0.00113 0.00113 2.03139 R10 2.57905 -0.00182 0.00000 0.00095 0.00095 2.58000 R11 2.02874 0.00201 0.00000 0.00806 0.00806 2.03680 R12 2.03081 0.00068 0.00000 -0.00134 -0.00134 2.02947 R13 2.63580 0.00682 0.00000 0.02233 0.02233 2.65813 R14 2.11713 -0.00260 0.00000 -0.00989 -0.00989 2.10724 R15 2.15881 0.00012 0.00000 0.00133 0.00133 2.16014 A1 2.70455 -0.07199 0.00000 -0.11893 -0.11803 2.58653 A2 1.55333 0.01364 0.00000 -0.04231 -0.04470 1.50863 A3 1.68773 0.02460 0.00000 0.00950 0.01146 1.69919 A4 1.76197 0.01480 0.00000 0.06205 0.05605 1.81802 A5 1.80287 0.03164 0.00000 0.09940 0.09962 1.90249 A6 1.79297 0.00227 0.00000 0.00203 -0.00028 1.79270 A7 2.02718 -0.02283 0.00000 -0.05853 -0.05840 1.96879 A8 1.79428 0.00342 0.00000 -0.01364 -0.01248 1.78180 A9 1.75589 0.00877 0.00000 -0.03382 -0.03418 1.72171 A10 2.03178 0.00646 0.00000 0.05702 0.05581 2.08760 A11 1.98357 0.00540 0.00000 0.01835 0.01533 1.99889 A12 1.83839 0.00020 0.00000 0.02196 0.02036 1.85875 A13 2.17432 -0.00267 0.00000 -0.00774 -0.00804 2.16628 A14 2.15880 -0.00124 0.00000 -0.00112 -0.00142 2.15738 A15 1.93950 0.00483 0.00000 0.01508 0.01478 1.95428 A16 2.12312 -0.00184 0.00000 -0.01932 -0.01941 2.10371 A17 2.17008 0.00152 0.00000 0.01677 0.01668 2.18675 A18 1.98293 0.00102 0.00000 0.00534 0.00525 1.98818 A19 2.39498 -0.03075 0.00000 -0.05704 -0.05709 2.33789 A20 1.94744 0.01700 0.00000 0.04145 0.04139 1.98883 A21 1.93701 0.01398 0.00000 0.01417 0.01412 1.95113 A22 2.73425 -0.06212 0.00000 -0.12240 -0.12406 2.61019 A23 1.72070 0.02892 0.00000 0.06685 0.06459 1.78528 A24 1.76192 0.02400 0.00000 0.01982 0.01798 1.77990 D1 0.06622 -0.00089 0.00000 0.02883 0.02808 0.09430 D2 2.30547 -0.00518 0.00000 0.05254 0.05179 2.35726 D3 -2.08285 -0.00138 0.00000 0.06188 0.06015 -2.02270 D4 2.06122 0.00050 0.00000 -0.02496 -0.02264 2.03858 D5 -1.98271 -0.00379 0.00000 -0.00124 0.00106 -1.98165 D6 -0.08784 0.00001 0.00000 0.00810 0.00943 -0.07842 D7 -2.42951 0.00459 0.00000 -0.02776 -0.02833 -2.45783 D8 -0.19025 0.00030 0.00000 -0.00404 -0.00462 -0.19487 D9 1.70461 0.00410 0.00000 0.00530 0.00374 1.70836 D10 -0.06380 0.00595 0.00000 0.00063 -0.00007 -0.06388 D11 -2.62268 0.00372 0.00000 0.07754 0.07747 -2.54522 D12 -2.01603 0.01212 0.00000 0.08930 0.09191 -1.92412 D13 1.70828 0.00989 0.00000 0.16621 0.16945 1.87773 D14 2.41635 -0.00328 0.00000 0.04165 0.03880 2.45515 D15 -0.14253 -0.00551 0.00000 0.11856 0.11633 -0.02619 D16 1.63955 -0.00707 0.00000 -0.06590 -0.06626 1.57329 D17 -1.67167 0.00064 0.00000 -0.01498 -0.01531 -1.68699 D18 -0.47754 0.00250 0.00000 -0.04503 -0.04387 -0.52141 D19 2.49442 0.01021 0.00000 0.00589 0.00708 2.50150 D20 -2.61855 -0.00790 0.00000 -0.13951 -0.14035 -2.75890 D21 0.35341 -0.00018 0.00000 -0.08858 -0.08940 0.26401 D22 -2.28407 -0.00916 0.00000 -0.03919 -0.03926 -2.32333 D23 0.96283 -0.01408 0.00000 -0.02193 -0.02186 0.94097 D24 0.99313 -0.01600 0.00000 -0.06615 -0.06622 0.92691 D25 -2.04315 -0.02092 0.00000 -0.04889 -0.04882 -2.09197 D26 0.18732 -0.00357 0.00000 -0.00491 -0.00578 0.18154 D27 2.74150 -0.00150 0.00000 -0.07844 -0.07772 2.66378 D28 -3.05915 0.00148 0.00000 -0.02094 -0.02166 -3.08082 D29 -0.50498 0.00355 0.00000 -0.09447 -0.09360 -0.59858 Item Value Threshold Converged? Maximum Force 0.071991 0.000450 NO RMS Force 0.015864 0.000300 NO Maximum Displacement 0.761733 0.001800 NO RMS Displacement 0.241891 0.001200 NO Predicted change in Energy=-3.461513D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844611 0.571996 0.110795 2 6 0 1.778862 -0.908920 0.067537 3 6 0 0.999068 -2.028803 -0.169013 4 6 0 -2.692445 0.041300 -0.073479 5 6 0 -1.816781 1.088516 -0.050495 6 6 0 -0.419928 1.190403 0.079921 7 1 0 1.172779 0.663813 1.195321 8 1 0 2.585724 -0.651603 -0.632275 9 1 0 0.781641 -2.416040 -1.147289 10 1 0 -3.460777 -0.013586 -0.827383 11 1 0 -2.308285 2.089298 -0.032783 12 1 0 -0.200360 2.165659 -0.474460 13 1 0 -2.757986 -0.729167 0.671812 14 1 0 0.628636 -2.671132 0.609285 15 1 0 2.216792 -0.859513 1.084951 16 1 0 1.580050 1.220780 -0.424408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.751516 0.000000 3 C 2.620364 1.384981 0.000000 4 C 3.581391 4.573334 4.233405 0.000000 5 C 2.715844 4.114890 4.202467 1.365276 0.000000 6 C 1.407990 3.040063 3.526868 2.551138 1.406623 7 H 1.136803 2.027985 3.023535 4.115499 3.266481 8 H 2.254068 1.098624 2.151458 5.352703 4.769541 9 H 3.242700 2.177535 1.074361 4.388720 4.498519 10 H 4.445160 5.390391 4.938093 1.077831 2.126243 11 H 3.501938 5.069925 5.283549 2.084114 1.115103 12 H 1.993552 3.696500 4.373264 3.299117 1.988165 13 H 3.871236 4.580442 4.063434 1.073952 2.170614 14 H 3.288315 2.172994 1.074967 4.342007 4.533246 15 H 2.209316 1.108763 2.102977 5.123868 4.621013 16 H 1.117244 2.194802 3.310975 4.446182 3.419907 6 7 8 9 10 6 C 0.000000 7 H 2.014480 0.000000 8 H 3.596408 2.658353 0.000000 9 H 3.994527 3.889255 2.575498 0.000000 10 H 3.394047 5.100985 6.083198 4.885923 0.000000 11 H 2.094423 3.957026 5.641209 5.575647 2.526212 12 H 1.143098 2.632342 3.965367 4.733814 3.937509 13 H 3.082466 4.203019 5.501081 4.322457 1.803762 14 H 4.036231 3.429489 3.074112 1.781581 5.084276 15 H 3.487768 1.850045 1.768672 3.076577 6.050405 16 H 2.062809 1.760569 2.135510 3.792950 5.205380 11 12 13 14 15 11 H 0.000000 12 H 2.155054 0.000000 13 H 2.939801 4.029319 0.000000 14 H 5.630226 5.025563 3.904401 0.000000 15 H 5.515535 4.174452 4.993605 2.455700 0.000000 16 H 4.003354 2.016225 4.880835 4.137715 2.647871 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 -0.625646 -1.002735 0.031135 2 6 0 -2.131066 -0.107486 0.024202 3 6 0 -1.942940 1.257981 -0.110999 4 6 0 2.283835 1.085533 0.051331 5 6 0 1.981256 -0.243477 -0.027133 6 6 0 0.782099 -0.976642 0.028358 7 1 0 -0.896075 -1.311092 1.091373 8 1 0 -2.718861 -0.651549 -0.727773 9 1 0 -1.907654 1.770949 -1.054328 10 1 0 2.956663 1.536847 -0.659541 11 1 0 2.874351 -0.911046 -0.040837 12 1 0 1.041393 -1.902749 -0.589514 13 1 0 1.977218 1.746140 0.840607 14 1 0 -1.920444 1.940597 0.719111 15 1 0 -2.517253 -0.423097 1.014457 16 1 0 -0.974575 -1.874047 -0.574917 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8289804 1.8504243 1.4567652 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 134.7376627410 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000520 0.002947 0.003042 Ang= -0.49 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) = 0.245703928687 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0119 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 0.003409690 0.044996769 0.049825637 2 6 0.004114580 -0.036368241 0.002129732 3 6 0.007542057 0.001225289 -0.003927600 4 6 0.007465561 0.004677724 0.005439690 5 6 -0.020875578 -0.011031668 0.026124529 6 6 0.016477345 0.006229705 -0.044965529 7 1 -0.003969326 -0.011363889 -0.001006632 8 1 -0.007943073 0.003814299 -0.005973288 9 1 -0.003067179 0.005337534 -0.002071550 10 1 -0.008798889 0.006803871 0.007877522 11 1 0.002400301 -0.002016047 -0.021075818 12 1 -0.002938445 -0.000769140 0.001962219 13 1 0.014810932 -0.011348366 -0.010344164 14 1 -0.004507227 0.005113625 0.002385221 15 1 -0.001037084 -0.000430369 -0.000682789 16 1 -0.003083667 -0.004871096 -0.005697181 ------------------------------------------------------------------- Cartesian Forces: Max 0.049825637 RMS 0.015237872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.055795736 RMS 0.012920862 Search for a saddle point. Step number 17 out of a maximum of 78 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 --- -0.06156 0.00300 0.00405 0.00953 0.01256 Eigenvalues --- 0.01550 0.02180 0.02446 0.03085 0.03407 Eigenvalues --- 0.03733 0.04668 0.05228 0.07332 0.08385 Eigenvalues --- 0.08692 0.09865 0.10329 0.10633 0.10855 Eigenvalues --- 0.11353 0.12615 0.13901 0.16072 0.16764 Eigenvalues --- 0.18782 0.24264 0.24655 0.25002 0.25090 Eigenvalues --- 0.25743 0.26466 0.26562 0.27030 0.27215 Eigenvalues --- 0.27928 0.38714 0.41681 0.44079 0.58317 Eigenvalues --- 0.85227 0.95192 Eigenvectors required to have negative eigenvalues: R1 D13 A1 A2 A3 1 -0.49770 -0.27773 -0.26368 0.25885 0.22854 A22 D24 D25 D12 D22 1 -0.19677 0.17004 0.16903 -0.15870 0.15408 RFO step: Lambda0=8.250218882D-04 Lambda=-7.98536675D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.28173689 RMS(Int)= 0.01388993 Iteration 2 RMS(Cart)= 0.04676192 RMS(Int)= 0.00115015 Iteration 3 RMS(Cart)= 0.00063294 RMS(Int)= 0.00111489 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00111489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30989 0.01560 0.00000 0.06503 0.06503 3.37491 R2 2.66072 -0.01018 0.00000 -0.02603 -0.02603 2.63468 R3 2.14825 -0.00302 0.00000 -0.01821 -0.01821 2.13003 R4 2.11128 -0.00213 0.00000 -0.01743 -0.01743 2.09386 R5 2.61723 -0.00881 0.00000 -0.00616 -0.00616 2.61107 R6 2.07610 -0.00114 0.00000 -0.00596 -0.00596 2.07014 R7 2.09526 -0.00106 0.00000 -0.00731 -0.00731 2.08794 R8 2.03025 0.00058 0.00000 0.00167 0.00167 2.03192 R9 2.03139 0.00022 0.00000 0.00131 0.00131 2.03270 R10 2.58000 -0.00880 0.00000 -0.01476 -0.01476 2.56524 R11 2.03680 0.00042 0.00000 0.00072 0.00072 2.03753 R12 2.02947 0.00006 0.00000 0.00169 0.00169 2.03116 R13 2.65813 0.00515 0.00000 0.00862 0.00862 2.66676 R14 2.10724 -0.00320 0.00000 -0.01300 -0.01300 2.09423 R15 2.16014 -0.00217 0.00000 -0.01655 -0.01655 2.14359 A1 2.58653 -0.05580 0.00000 -0.17776 -0.17796 2.40856 A2 1.50863 0.00720 0.00000 -0.00578 -0.00307 1.50556 A3 1.69919 0.02059 0.00000 0.06418 0.06267 1.76186 A4 1.81802 0.01181 0.00000 0.06850 0.06666 1.88467 A5 1.90249 0.02353 0.00000 0.06659 0.06281 1.96529 A6 1.79270 0.00293 0.00000 0.03202 0.02908 1.82178 A7 1.96879 -0.01815 0.00000 -0.05002 -0.05005 1.91874 A8 1.78180 0.00141 0.00000 -0.01754 -0.01754 1.76426 A9 1.72171 0.00780 0.00000 0.01000 0.01037 1.73207 A10 2.08760 0.00428 0.00000 0.02076 0.01937 2.10697 A11 1.99889 0.00422 0.00000 0.01722 0.01686 2.01575 A12 1.85875 0.00082 0.00000 0.01437 0.01395 1.87270 A13 2.16628 -0.00227 0.00000 -0.00489 -0.00500 2.16128 A14 2.15738 -0.00118 0.00000 -0.00402 -0.00413 2.15325 A15 1.95428 0.00403 0.00000 0.01160 0.01148 1.96577 A16 2.10371 0.00083 0.00000 0.00909 0.00904 2.11274 A17 2.18675 -0.00099 0.00000 -0.00524 -0.00530 2.18146 A18 1.98818 0.00064 0.00000 -0.00207 -0.00213 1.98605 A19 2.33789 -0.02597 0.00000 -0.06578 -0.06579 2.27210 A20 1.98883 0.01393 0.00000 0.04085 0.04084 2.02967 A21 1.95113 0.01234 0.00000 0.02627 0.02626 1.97739 A22 2.61019 -0.04886 0.00000 -0.13805 -0.13732 2.47287 A23 1.78528 0.02225 0.00000 0.06487 0.06568 1.85097 A24 1.77990 0.01871 0.00000 0.05415 0.05508 1.83498 D1 0.09430 -0.00174 0.00000 -0.01693 -0.01769 0.07661 D2 2.35726 -0.00672 0.00000 -0.03497 -0.03498 2.32228 D3 -2.02270 -0.00336 0.00000 -0.02121 -0.02172 -2.04442 D4 2.03858 0.00241 0.00000 0.00838 0.00929 2.04787 D5 -1.98165 -0.00257 0.00000 -0.00966 -0.00799 -1.98964 D6 -0.07842 0.00079 0.00000 0.00410 0.00527 -0.07315 D7 -2.45783 0.00550 0.00000 0.03773 0.03657 -2.42127 D8 -0.19487 0.00051 0.00000 0.01969 0.01928 -0.17559 D9 1.70836 0.00388 0.00000 0.03345 0.03254 1.74090 D10 -0.06388 0.00854 0.00000 0.05582 0.05423 -0.00965 D11 -2.54522 0.00473 0.00000 0.03476 0.03346 -2.51175 D12 -1.92412 0.01459 0.00000 0.07936 0.08263 -1.84149 D13 1.87773 0.01078 0.00000 0.05831 0.06186 1.93959 D14 2.45515 -0.00313 0.00000 -0.01336 -0.01547 2.43968 D15 -0.02619 -0.00695 0.00000 -0.03442 -0.03623 -0.06242 D16 1.57329 -0.00689 0.00000 -0.03139 -0.03148 1.54181 D17 -1.68699 -0.00013 0.00000 -0.00032 -0.00041 -1.68739 D18 -0.52141 0.00396 0.00000 0.02141 0.02182 -0.49960 D19 2.50150 0.01071 0.00000 0.05248 0.05289 2.55439 D20 -2.75890 -0.00627 0.00000 -0.04074 -0.04107 -2.79997 D21 0.26401 0.00048 0.00000 -0.00967 -0.00999 0.25402 D22 -2.32333 -0.00955 0.00000 -0.07845 -0.07843 -2.40176 D23 0.94097 -0.01440 0.00000 -0.09728 -0.09730 0.84368 D24 0.92691 -0.01520 0.00000 -0.09964 -0.09962 0.82729 D25 -2.09197 -0.02006 0.00000 -0.11847 -0.11849 -2.21046 D26 0.18154 -0.00463 0.00000 -0.02593 -0.02596 0.15558 D27 2.66378 -0.00014 0.00000 -0.00287 -0.00279 2.66099 D28 -3.08082 0.00030 0.00000 -0.00648 -0.00655 -3.08737 D29 -0.59858 0.00479 0.00000 0.01659 0.01662 -0.58196 Item Value Threshold Converged? Maximum Force 0.055796 0.000450 NO RMS Force 0.012921 0.000300 NO Maximum Displacement 1.109155 0.001800 NO RMS Displacement 0.319982 0.001200 NO Predicted change in Energy=-3.557811D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927003 0.729440 0.148910 2 6 0 1.622106 -0.914365 0.083575 3 6 0 0.626958 -1.836639 -0.177658 4 6 0 -2.326211 -0.191950 -0.074821 5 6 0 -1.698556 1.011696 -0.073580 6 6 0 -0.331565 1.325584 0.082162 7 1 0 1.265193 0.749887 1.223949 8 1 0 2.447069 -0.766306 -0.621811 9 1 0 0.320386 -2.122243 -1.167908 10 1 0 -3.102372 -0.413698 -0.789626 11 1 0 -2.351844 1.906011 -0.113199 12 1 0 -0.186629 2.302715 -0.475457 13 1 0 -2.171047 -0.968700 0.651730 14 1 0 0.129386 -2.403448 0.589281 15 1 0 2.060595 -0.961969 1.096614 16 1 0 1.701128 1.306984 -0.394124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.785926 0.000000 3 C 2.604119 1.381720 0.000000 4 C 3.388571 4.016986 3.381831 0.000000 5 C 2.650043 3.842031 3.678567 1.357467 0.000000 6 C 1.394215 2.972239 3.314502 2.511209 1.411186 7 H 1.127164 2.048798 3.010309 3.933452 3.245910 8 H 2.267569 1.095471 2.157705 4.838728 4.544013 9 H 3.199077 2.172476 1.075244 3.453310 3.885261 10 H 4.292258 4.830511 4.038213 1.078213 2.124893 11 H 3.493402 4.877040 4.783810 2.098469 1.108221 12 H 2.026131 3.732780 4.229049 3.310842 2.028338 13 H 3.568532 3.835851 3.044673 1.074845 2.161317 14 H 3.262684 2.168252 1.075661 3.370714 3.929881 15 H 2.245894 1.104892 2.108111 4.605351 4.404080 16 H 1.108022 2.273507 3.329123 4.309085 3.427505 6 7 8 9 10 6 C 0.000000 7 H 2.045664 0.000000 8 H 3.548576 2.665052 0.000000 9 H 3.724947 3.855226 2.580614 0.000000 10 H 3.385630 4.948135 5.563164 3.844152 0.000000 11 H 2.111064 4.025860 5.516297 4.947733 2.530197 12 H 1.134341 2.721589 4.046811 4.507417 3.997394 13 H 2.995303 3.884420 4.794775 3.293780 1.803580 14 H 3.791481 3.411214 3.085228 1.789768 4.037914 15 H 3.461855 1.891911 1.772183 3.082632 5.524014 16 H 2.087830 1.765944 2.215130 3.776875 5.117692 11 12 13 14 15 11 H 0.000000 12 H 2.230865 0.000000 13 H 2.980230 3.988812 0.000000 14 H 5.022093 4.835442 2.711898 0.000000 15 H 5.399868 4.263753 4.254969 2.462684 0.000000 16 H 4.106620 2.135819 4.611538 4.147862 2.738552 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 -0.639745 -1.152033 0.039557 2 6 0 -1.990912 0.015592 0.016510 3 6 0 -1.501614 1.299512 -0.129389 4 6 0 1.869284 1.125166 0.079013 5 6 0 1.843160 -0.228054 -0.025058 6 6 0 0.754102 -1.124165 0.023779 7 1 0 -0.970983 -1.402264 1.087491 8 1 0 -2.638519 -0.426769 -0.748330 9 1 0 -1.319631 1.766307 -1.080775 10 1 0 2.490238 1.721027 -0.570532 11 1 0 2.827092 -0.736058 -0.069379 12 1 0 1.078753 -2.018804 -0.593434 13 1 0 1.359324 1.695191 0.834199 14 1 0 -1.335466 1.966942 0.697641 15 1 0 -2.440010 -0.213322 0.999717 16 1 0 -1.056445 -1.968370 -0.583071 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1951679 2.3893841 1.7080613 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 137.4757006794 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.002140 0.006522 0.008303 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) = 0.208989263979 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0100 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 0.013897267 0.028254880 0.046696310 2 6 -0.002626900 -0.026438671 0.000137652 3 6 0.003751202 -0.000317819 -0.004020296 4 6 0.002651230 -0.002331980 0.004504415 5 6 -0.009392106 -0.004655859 0.026097744 6 6 0.003251832 0.008250995 -0.045099522 7 1 -0.002943733 -0.008661074 -0.001353787 8 1 -0.006278029 0.004484083 -0.005481712 9 1 -0.001378689 0.004574559 -0.001276705 10 1 -0.008180735 0.003838283 0.007275207 11 1 0.002668046 -0.001722982 -0.018732974 12 1 -0.002848010 -0.001297654 0.003939798 13 1 0.013843348 -0.006322993 -0.009541569 14 1 -0.002645096 0.004828275 0.001820383 15 1 -0.001082542 0.000461215 -0.000433181 16 1 -0.002687087 -0.002943257 -0.004531761 ------------------------------------------------------------------- Cartesian Forces: Max 0.046696310 RMS 0.012877114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052110025 RMS 0.011694668 Search for a saddle point. Step number 18 out of a maximum of 78 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 --- -0.07307 0.00176 0.00608 0.01193 0.01401 Eigenvalues --- 0.01690 0.01870 0.02401 0.02600 0.03034 Eigenvalues --- 0.03386 0.04231 0.04918 0.07009 0.08045 Eigenvalues --- 0.08676 0.09873 0.10187 0.10538 0.10851 Eigenvalues --- 0.11332 0.12609 0.13827 0.16048 0.16584 Eigenvalues --- 0.18830 0.24259 0.24655 0.24995 0.25092 Eigenvalues --- 0.25740 0.26460 0.26562 0.27022 0.27211 Eigenvalues --- 0.27912 0.38631 0.41582 0.44110 0.58232 Eigenvalues --- 0.85188 0.95112 Eigenvectors required to have negative eigenvalues: R1 A1 A22 A2 A3 1 0.44794 0.40515 0.30797 -0.27083 -0.26811 D13 A24 R10 R5 D29 1 0.22026 -0.20455 -0.14188 -0.13226 -0.13213 RFO step: Lambda0=2.121861028D-02 Lambda=-7.09213644D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.456 Iteration 1 RMS(Cart)= 0.13917473 RMS(Int)= 0.00531745 Iteration 2 RMS(Cart)= 0.00737285 RMS(Int)= 0.00137996 Iteration 3 RMS(Cart)= 0.00002638 RMS(Int)= 0.00137988 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00137988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37491 0.00777 0.00000 0.20288 0.20288 3.57779 R2 2.63468 -0.00210 0.00000 -0.03550 -0.03550 2.59919 R3 2.13003 -0.00233 0.00000 -0.02369 -0.02369 2.10634 R4 2.09386 -0.00119 0.00000 -0.01663 -0.01663 2.07723 R5 2.61107 -0.00521 0.00000 -0.04546 -0.04546 2.56561 R6 2.07014 -0.00059 0.00000 -0.01393 -0.01393 2.05621 R7 2.08794 -0.00085 0.00000 -0.01256 -0.01256 2.07538 R8 2.03192 0.00035 0.00000 0.00423 0.00423 2.03615 R9 2.03270 -0.00002 0.00000 0.00415 0.00415 2.03685 R10 2.56524 0.00042 0.00000 -0.03217 -0.03217 2.53307 R11 2.03753 0.00028 0.00000 0.00354 0.00354 2.04107 R12 2.03116 0.00012 0.00000 0.00249 0.00249 2.03366 R13 2.66676 -0.00011 0.00000 0.03593 0.03593 2.70269 R14 2.09423 -0.00229 0.00000 -0.00966 -0.00966 2.08457 R15 2.14359 -0.00342 0.00000 -0.00408 -0.00408 2.13951 A1 2.40856 -0.05211 0.00000 -0.06227 -0.06136 2.34721 A2 1.50556 0.00992 0.00000 -0.07959 -0.07923 1.42633 A3 1.76186 0.01886 0.00000 -0.02179 -0.02116 1.74070 A4 1.88467 0.00972 0.00000 0.06507 0.06026 1.94494 A5 1.96529 0.01964 0.00000 0.06114 0.05838 2.02367 A6 1.82178 0.00079 0.00000 0.04632 0.04199 1.86377 A7 1.91874 -0.01631 0.00000 -0.05421 -0.05340 1.86533 A8 1.76426 0.00178 0.00000 -0.05153 -0.05046 1.71380 A9 1.73207 0.00645 0.00000 -0.02469 -0.02385 1.70822 A10 2.10697 0.00284 0.00000 0.04957 0.04578 2.15275 A11 2.01575 0.00412 0.00000 0.03514 0.03244 2.04819 A12 1.87270 0.00079 0.00000 0.01585 0.01281 1.88551 A13 2.16128 -0.00184 0.00000 0.00780 0.00761 2.16889 A14 2.15325 -0.00092 0.00000 0.00771 0.00752 2.16077 A15 1.96577 0.00310 0.00000 -0.01296 -0.01315 1.95262 A16 2.11274 0.00117 0.00000 0.00759 0.00755 2.12029 A17 2.18146 -0.00149 0.00000 0.00798 0.00794 2.18940 A18 1.98605 0.00063 0.00000 -0.01442 -0.01446 1.97160 A19 2.27210 -0.02339 0.00000 -0.04169 -0.04170 2.23040 A20 2.02967 0.01235 0.00000 0.03845 0.03845 2.06812 A21 1.97739 0.01127 0.00000 0.00417 0.00415 1.98154 A22 2.47287 -0.04496 0.00000 -0.06454 -0.06474 2.40813 A23 1.85097 0.02075 0.00000 0.04201 0.04161 1.89258 A24 1.83498 0.01876 0.00000 0.00306 0.00296 1.83794 D1 0.07661 -0.00296 0.00000 0.01468 0.01364 0.09024 D2 2.32228 -0.00730 0.00000 0.01248 0.01261 2.33489 D3 -2.04442 -0.00432 0.00000 0.00995 0.00919 -2.03522 D4 2.04787 0.00295 0.00000 -0.00332 -0.00268 2.04520 D5 -1.98964 -0.00139 0.00000 -0.00551 -0.00370 -1.99334 D6 -0.07315 0.00159 0.00000 -0.00805 -0.00712 -0.08027 D7 -2.42127 0.00520 0.00000 0.02971 0.02865 -2.39261 D8 -0.17559 0.00087 0.00000 0.02752 0.02763 -0.14796 D9 1.74090 0.00385 0.00000 0.02498 0.02421 1.76510 D10 -0.00965 0.01028 0.00000 0.03561 0.03500 0.02535 D11 -2.51175 0.00550 0.00000 0.06289 0.06266 -2.44909 D12 -1.84149 0.01514 0.00000 0.12374 0.12638 -1.71511 D13 1.93959 0.01036 0.00000 0.15101 0.15404 2.09363 D14 2.43968 -0.00250 0.00000 -0.00560 -0.00821 2.43147 D15 -0.06242 -0.00729 0.00000 0.02168 0.01945 -0.04297 D16 1.54181 -0.00542 0.00000 -0.03323 -0.03357 1.50824 D17 -1.68739 -0.00006 0.00000 0.00501 0.00468 -1.68272 D18 -0.49960 0.00402 0.00000 0.04798 0.04953 -0.45006 D19 2.55439 0.00939 0.00000 0.08621 0.08778 2.64217 D20 -2.79997 -0.00564 0.00000 -0.07923 -0.08045 -2.88042 D21 0.25402 -0.00028 0.00000 -0.04099 -0.04221 0.21181 D22 -2.40176 -0.00813 0.00000 -0.08228 -0.08224 -2.48400 D23 0.84368 -0.01215 0.00000 -0.09522 -0.09525 0.74842 D24 0.82729 -0.01289 0.00000 -0.09876 -0.09872 0.72857 D25 -2.21046 -0.01691 0.00000 -0.11169 -0.11173 -2.32219 D26 0.15558 -0.00395 0.00000 -0.03183 -0.03214 0.12344 D27 2.66099 0.00146 0.00000 -0.05061 -0.05022 2.61077 D28 -3.08737 0.00010 0.00000 -0.01746 -0.01785 -3.10522 D29 -0.58196 0.00551 0.00000 -0.03624 -0.03593 -0.61789 Item Value Threshold Converged? Maximum Force 0.052110 0.000450 NO RMS Force 0.011695 0.000300 NO Maximum Displacement 0.598041 0.001800 NO RMS Displacement 0.141135 0.001200 NO Predicted change in Energy=-2.235753D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.933809 0.814942 0.164624 2 6 0 1.568300 -0.967732 0.101153 3 6 0 0.501761 -1.755528 -0.190594 4 6 0 -2.154616 -0.262397 -0.059061 5 6 0 -1.668280 0.986541 -0.079484 6 6 0 -0.307715 1.399890 0.073742 7 1 0 1.264923 0.724613 1.225094 8 1 0 2.401123 -0.811701 -0.581501 9 1 0 0.162237 -1.971259 -1.190170 10 1 0 -2.957519 -0.565880 -0.714678 11 1 0 -2.379580 1.827307 -0.142836 12 1 0 -0.212842 2.348248 -0.537366 13 1 0 -1.854577 -1.037847 0.624157 14 1 0 -0.080539 -2.275779 0.552399 15 1 0 1.970582 -1.020673 1.121695 16 1 0 1.744535 1.320256 -0.379135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.893286 0.000000 3 C 2.630620 1.357662 0.000000 4 C 3.278576 3.792528 3.050094 0.000000 5 C 2.619142 3.785137 3.498623 1.340442 0.000000 6 C 1.375430 3.020897 3.268301 2.488348 1.430201 7 H 1.114627 2.054097 2.955959 3.783714 3.220903 8 H 2.314234 1.088098 2.156664 4.618380 4.477247 9 H 3.192759 2.156756 1.077483 3.093126 3.651438 10 H 4.221643 4.616287 3.695476 1.080088 2.115565 11 H 3.478213 4.843297 4.597947 2.103447 1.103109 12 H 2.039271 3.817839 4.179939 3.288575 2.045043 13 H 3.379214 3.463313 2.594458 1.076165 2.151269 14 H 3.275947 2.152506 1.077855 2.954553 3.682788 15 H 2.315247 1.098244 2.102272 4.357341 4.325859 16 H 1.099224 2.344488 3.322722 4.220263 3.442160 6 7 8 9 10 6 C 0.000000 7 H 2.062717 0.000000 8 H 3.557849 2.629639 0.000000 9 H 3.630838 3.783801 2.593774 0.000000 10 H 3.392244 4.822562 5.365930 3.454571 0.000000 11 H 2.126550 4.045933 5.478313 4.689014 2.527520 12 H 1.132182 2.815359 4.101224 4.384630 4.007097 13 H 2.939098 3.632997 4.428966 2.868899 1.797697 14 H 3.713660 3.356358 3.096434 1.785559 3.578583 15 H 3.485394 1.885384 1.769156 3.085198 5.278758 16 H 2.103134 1.777180 2.239933 3.741059 5.077343 11 12 13 14 15 11 H 0.000000 12 H 2.263136 0.000000 13 H 3.012144 3.938282 0.000000 14 H 4.754393 4.752548 2.164448 0.000000 15 H 5.351069 4.343899 3.857419 2.471130 0.000000 16 H 4.161882 2.216558 4.418240 4.138855 2.789899 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 -0.579953 -1.234404 0.046520 2 6 0 -1.968245 0.052690 0.022671 3 6 0 -1.380100 1.263558 -0.153765 4 6 0 1.657938 1.161082 0.097034 5 6 0 1.810370 -0.165703 -0.017818 6 6 0 0.793705 -1.171004 0.017331 7 1 0 -0.958731 -1.387707 1.083544 8 1 0 -2.603497 -0.418251 -0.724743 9 1 0 -1.138918 1.686608 -1.114925 10 1 0 2.253624 1.849701 -0.483958 11 1 0 2.833267 -0.575359 -0.069890 12 1 0 1.176758 -2.006686 -0.643534 13 1 0 1.003290 1.656104 0.793108 14 1 0 -1.138403 1.936085 0.653119 15 1 0 -2.390872 -0.163505 1.013017 16 1 0 -1.038806 -2.014305 -0.577580 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0375134 2.6239528 1.8050098 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 138.6785105136 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.000834 0.003750 -0.010297 Ang= 1.26 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) = 0.187024546406 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 1.0090 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 0.006472405 0.040200227 0.047172437 2 6 0.007294416 -0.035241704 0.001225081 3 6 -0.000755616 -0.005314197 -0.006260827 4 6 -0.005207866 -0.011979645 0.003002354 5 6 0.000310574 0.008099048 0.029283054 6 6 0.000407846 0.006008187 -0.048059771 7 1 -0.002449554 -0.011255726 -0.001713229 8 1 -0.005576736 0.006152601 -0.006543512 9 1 -0.000000454 0.003593306 -0.001362464 10 1 -0.007529732 0.002475709 0.007338461 11 1 0.002161459 -0.001382856 -0.017487455 12 1 -0.002293378 -0.002354839 0.003003075 13 1 0.012163607 -0.003860035 -0.008957313 14 1 -0.001492626 0.004247401 0.002116780 15 1 -0.001047598 0.001920798 0.001025359 16 1 -0.002456748 -0.001308276 -0.003782030 ------------------------------------------------------------------- Cartesian Forces: Max 0.048059771 RMS 0.014218179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032337893 RMS 0.008480788 Search for a saddle point. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09659 0.00122 0.00562 0.01152 0.01359 Eigenvalues --- 0.01672 0.02017 0.02181 0.02905 0.03353 Eigenvalues --- 0.03783 0.04226 0.05325 0.07503 0.08132 Eigenvalues --- 0.08671 0.09832 0.10445 0.10647 0.10872 Eigenvalues --- 0.11307 0.12617 0.13694 0.16060 0.16417 Eigenvalues --- 0.18909 0.24259 0.24657 0.25079 0.25093 Eigenvalues --- 0.25734 0.26459 0.26562 0.27060 0.27209 Eigenvalues --- 0.27881 0.38818 0.41346 0.44176 0.58115 Eigenvalues --- 0.85229 0.94766 Eigenvectors required to have negative eigenvalues: R1 A1 A22 A2 A3 1 0.51529 0.36501 0.28605 -0.27725 -0.25006 D13 A24 R5 D12 D19 1 0.22750 -0.18016 -0.13126 0.12865 0.12581 RFO step: Lambda0=1.162251893D-03 Lambda=-5.05031227D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.560 Iteration 1 RMS(Cart)= 0.23604715 RMS(Int)= 0.01041949 Iteration 2 RMS(Cart)= 0.02170882 RMS(Int)= 0.00133366 Iteration 3 RMS(Cart)= 0.00022782 RMS(Int)= 0.00133063 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00133063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.57779 0.02300 0.00000 0.17148 0.17148 3.74927 R2 2.59919 0.00082 0.00000 -0.00347 -0.00347 2.59572 R3 2.10634 -0.00145 0.00000 -0.02295 -0.02295 2.08339 R4 2.07723 -0.00054 0.00000 -0.01372 -0.01372 2.06351 R5 2.56561 0.00148 0.00000 -0.01348 -0.01348 2.55213 R6 2.05621 0.00072 0.00000 -0.00409 -0.00409 2.05211 R7 2.07538 0.00048 0.00000 -0.00809 -0.00809 2.06729 R8 2.03615 0.00054 0.00000 0.00032 0.00032 2.03647 R9 2.03685 0.00022 0.00000 0.00071 0.00071 2.03756 R10 2.53307 0.01268 0.00000 0.04243 0.04243 2.57550 R11 2.04107 0.00045 0.00000 -0.00325 -0.00325 2.03782 R12 2.03366 0.00049 0.00000 -0.00250 -0.00250 2.03116 R13 2.70269 -0.00130 0.00000 -0.00065 -0.00065 2.70204 R14 2.08457 -0.00144 0.00000 -0.01205 -0.01205 2.07252 R15 2.13951 -0.00379 0.00000 -0.02007 -0.02007 2.11944 A1 2.34721 -0.03234 0.00000 -0.13886 -0.13819 2.20901 A2 1.42633 0.00452 0.00000 -0.02532 -0.02154 1.40479 A3 1.74070 0.01095 0.00000 0.03789 0.03637 1.77707 A4 1.94494 0.00690 0.00000 0.07370 0.07055 2.01549 A5 2.02367 0.01078 0.00000 0.04016 0.03523 2.05890 A6 1.86377 0.00149 0.00000 0.02279 0.02013 1.88390 A7 1.86533 -0.00633 0.00000 -0.04044 -0.04028 1.82505 A8 1.71380 -0.00225 0.00000 -0.04215 -0.04218 1.67162 A9 1.70822 0.00197 0.00000 -0.01722 -0.01661 1.69161 A10 2.15275 -0.00024 0.00000 0.01504 0.01232 2.16507 A11 2.04819 0.00309 0.00000 0.02885 0.02739 2.07558 A12 1.88551 0.00203 0.00000 0.02264 0.02104 1.90655 A13 2.16889 -0.00188 0.00000 -0.00315 -0.00340 2.16549 A14 2.16077 -0.00128 0.00000 -0.00591 -0.00617 2.15461 A15 1.95262 0.00330 0.00000 0.01071 0.01046 1.96308 A16 2.12029 0.00157 0.00000 0.00404 0.00393 2.12422 A17 2.18940 -0.00224 0.00000 -0.01586 -0.01597 2.17343 A18 1.97160 0.00085 0.00000 0.01341 0.01330 1.98490 A19 2.23040 -0.01348 0.00000 -0.05960 -0.05981 2.17059 A20 2.06812 0.00710 0.00000 0.02625 0.02605 2.09417 A21 1.98154 0.00659 0.00000 0.03622 0.03601 2.01755 A22 2.40813 -0.02660 0.00000 -0.09859 -0.09785 2.31028 A23 1.89258 0.01203 0.00000 0.04508 0.04598 1.93856 A24 1.83794 0.01271 0.00000 0.06441 0.06521 1.90315 D1 0.09024 -0.00267 0.00000 -0.03468 -0.03545 0.05479 D2 2.33489 -0.00678 0.00000 -0.05617 -0.05608 2.27881 D3 -2.03522 -0.00473 0.00000 -0.04468 -0.04518 -2.08040 D4 2.04520 0.00389 0.00000 0.01145 0.01251 2.05770 D5 -1.99334 -0.00021 0.00000 -0.01003 -0.00812 -2.00146 D6 -0.08027 0.00183 0.00000 0.00145 0.00278 -0.07749 D7 -2.39261 0.00491 0.00000 0.02732 0.02590 -2.36671 D8 -0.14796 0.00081 0.00000 0.00584 0.00528 -0.14269 D9 1.76510 0.00285 0.00000 0.01732 0.01618 1.78128 D10 0.02535 0.01253 0.00000 0.10110 0.09929 0.12464 D11 -2.44909 0.00647 0.00000 0.03508 0.03327 -2.41582 D12 -1.71511 0.01669 0.00000 0.13966 0.14305 -1.57205 D13 2.09363 0.01062 0.00000 0.07364 0.07703 2.17067 D14 2.43147 0.00062 0.00000 0.01683 0.01525 2.44672 D15 -0.04297 -0.00545 0.00000 -0.04919 -0.05077 -0.09374 D16 1.50824 -0.00431 0.00000 -0.03970 -0.03962 1.46862 D17 -1.68272 -0.00030 0.00000 0.00577 0.00585 -1.67686 D18 -0.45006 0.00413 0.00000 0.04145 0.04201 -0.40805 D19 2.64217 0.00814 0.00000 0.08692 0.08748 2.72964 D20 -2.88042 -0.00446 0.00000 -0.07281 -0.07345 -2.95386 D21 0.21181 -0.00045 0.00000 -0.02734 -0.02798 0.18383 D22 -2.48400 -0.00766 0.00000 -0.04225 -0.04225 -2.52626 D23 0.74842 -0.01116 0.00000 -0.08612 -0.08611 0.66231 D24 0.72857 -0.01108 0.00000 -0.07247 -0.07248 0.65609 D25 -2.32219 -0.01457 0.00000 -0.11634 -0.11633 -2.43853 D26 0.12344 -0.00342 0.00000 -0.05429 -0.05412 0.06932 D27 2.61077 0.00290 0.00000 0.00800 0.00780 2.61857 D28 -3.10522 0.00002 0.00000 -0.01238 -0.01217 -3.11739 D29 -0.61789 0.00634 0.00000 0.04992 0.04975 -0.56814 Item Value Threshold Converged? Maximum Force 0.032338 0.000450 NO RMS Force 0.008481 0.000300 NO Maximum Displacement 0.912979 0.001800 NO RMS Displacement 0.249275 0.001200 NO Predicted change in Energy=-2.450706D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970005 0.920861 0.206908 2 6 0 1.411278 -1.010888 0.106945 3 6 0 0.245895 -1.608973 -0.221847 4 6 0 -1.849997 -0.412473 -0.021433 5 6 0 -1.576507 0.920435 -0.099203 6 6 0 -0.271200 1.486245 0.044068 7 1 0 1.280322 0.750609 1.251028 8 1 0 2.249324 -0.896468 -0.574110 9 1 0 -0.119430 -1.705672 -1.231066 10 1 0 -2.612069 -0.871226 -0.631076 11 1 0 -2.392211 1.640144 -0.238730 12 1 0 -0.209872 2.424379 -0.567523 13 1 0 -1.371449 -1.093952 0.658174 14 1 0 -0.422183 -2.047260 0.502140 15 1 0 1.788522 -1.112999 1.128718 16 1 0 1.811173 1.370238 -0.324955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.984029 0.000000 3 C 2.666126 1.350529 0.000000 4 C 3.127672 3.318207 2.421681 0.000000 5 C 2.564845 3.563617 3.119951 1.362897 0.000000 6 C 1.373596 3.011704 3.149361 2.470227 1.429858 7 H 1.102483 2.104507 2.967664 3.573628 3.164401 8 H 2.355702 1.085932 2.155338 4.164628 4.261884 9 H 3.186427 2.148503 1.077654 2.475972 3.209459 10 H 4.092072 4.092860 2.979882 1.078366 2.136663 11 H 3.467054 4.649086 4.185290 2.134116 1.096733 12 H 2.062139 3.857991 4.073714 3.322040 2.085392 13 H 3.121782 2.838014 1.911932 1.074843 2.161811 14 H 3.291671 2.142854 1.078230 2.232781 3.240570 15 H 2.378296 1.093965 2.109434 3.879743 4.118988 16 H 1.091962 2.452798 3.366961 4.083423 3.424859 6 7 8 9 10 6 C 0.000000 7 H 2.098841 0.000000 8 H 3.523138 2.642528 0.000000 9 H 3.440543 3.762102 2.587933 0.000000 10 H 3.390156 4.617724 4.861792 2.696208 0.000000 11 H 2.145308 4.061792 5.300069 4.164703 2.551324 12 H 1.121561 2.886055 4.132277 4.183991 4.078676 13 H 2.871427 3.284170 3.829820 2.347548 1.803028 14 H 3.566271 3.359677 3.101546 1.792302 2.731819 15 H 3.489268 1.935526 1.777314 3.091945 4.745580 16 H 2.117997 1.774674 2.322070 3.742925 4.968193 11 12 13 14 15 11 H 0.000000 12 H 2.342164 0.000000 13 H 3.053142 3.902595 0.000000 14 H 4.245804 4.602696 1.354345 0.000000 15 H 5.189243 4.402710 3.194870 2.480456 0.000000 16 H 4.212923 2.292307 4.143412 4.165485 2.877524 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 -0.491707 -1.365793 0.071385 2 6 0 -1.855456 0.073966 0.010914 3 6 0 -1.146220 1.205384 -0.191089 4 6 0 1.252228 1.229575 0.142680 5 6 0 1.706061 -0.046209 -0.011913 6 6 0 0.870452 -1.206471 -0.005451 7 1 0 -0.901443 -1.460044 1.090552 8 1 0 -2.477750 -0.396582 -0.744457 9 1 0 -0.828223 1.553739 -1.160039 10 1 0 1.702679 2.058589 -0.379530 11 1 0 2.781646 -0.237439 -0.108719 12 1 0 1.332389 -1.993745 -0.657152 13 1 0 0.455822 1.516865 0.804866 14 1 0 -0.838023 1.863787 0.605214 15 1 0 -2.286349 -0.110983 0.999288 16 1 0 -0.952894 -2.136895 -0.549171 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7834241 3.2192944 2.0285684 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 141.5282412330 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999671 -0.000830 0.008775 -0.024090 Ang= -2.94 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) = 0.177666941750 A.U. after 17 cycles NFock= 16 Conv=0.24D-08 -V/T= 1.0085 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 0.010113630 0.027442243 0.040534962 2 6 0.010158197 -0.017010338 0.000819511 3 6 0.009353485 -0.011927837 -0.018140068 4 6 -0.012565616 0.022062187 -0.003368128 5 6 0.002043576 -0.006484859 0.025730015 6 6 -0.005847406 0.000232113 -0.042588455 7 1 -0.002760907 -0.009557391 -0.001469002 8 1 -0.004417834 0.005715734 -0.005103203 9 1 0.003239431 -0.001278203 -0.003785987 10 1 -0.006022984 0.002156655 0.005798364 11 1 0.002543689 -0.002517899 -0.014040636 12 1 -0.003223495 -0.001959481 0.003551476 13 1 -0.008836146 0.005054839 0.008837659 14 1 0.008422861 -0.013215274 0.005651392 15 1 -0.000725852 0.001448135 0.000646161 16 1 -0.001474630 -0.000160626 -0.003074063 ------------------------------------------------------------------- Cartesian Forces: Max 0.042588455 RMS 0.012627560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.116434621 RMS 0.030188877 Search for a saddle point. Step number 20 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.31999 -0.01273 0.00161 0.00608 0.01161 Eigenvalues --- 0.01590 0.02145 0.02307 0.02802 0.03294 Eigenvalues --- 0.04098 0.04465 0.05550 0.07599 0.08618 Eigenvalues --- 0.09589 0.09898 0.10386 0.10803 0.11281 Eigenvalues --- 0.12609 0.13393 0.14988 0.16243 0.18396 Eigenvalues --- 0.24199 0.24352 0.24666 0.25090 0.25673 Eigenvalues --- 0.26430 0.26556 0.26898 0.27082 0.27847 Eigenvalues --- 0.36652 0.41021 0.41574 0.57919 0.84594 Eigenvalues --- 0.88466 0.99049 Eigenvectors required to have negative eigenvalues: R1 D12 D25 D10 D23 1 -0.52947 -0.31803 0.24232 -0.23880 0.21809 A8 A2 A22 D19 D13 1 0.19713 0.19304 -0.18952 -0.18146 -0.17956 RFO step: Lambda0=3.614269587D-02 Lambda=-5.38952600D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.506 Iteration 1 RMS(Cart)= 0.07006034 RMS(Int)= 0.00410251 Iteration 2 RMS(Cart)= 0.00618596 RMS(Int)= 0.00109652 Iteration 3 RMS(Cart)= 0.00000828 RMS(Int)= 0.00109651 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00109651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.74927 0.04210 0.00000 -0.22377 -0.22377 3.52550 R2 2.59572 0.03837 0.00000 0.05703 0.05703 2.65276 R3 2.08339 -0.00069 0.00000 0.01175 0.01175 2.09514 R4 2.06351 0.00030 0.00000 0.00781 0.00781 2.07131 R5 2.55213 -0.00247 0.00000 0.03727 0.03727 2.58940 R6 2.05211 0.00039 0.00000 0.01647 0.01647 2.06859 R7 2.06729 0.00022 0.00000 0.00794 0.00794 2.07523 R8 2.03647 0.00256 0.00000 -0.00229 -0.00229 2.03418 R9 2.03756 0.00395 0.00000 -0.00226 -0.00226 2.03530 R10 2.57550 -0.02248 0.00000 -0.00518 -0.00518 2.57033 R11 2.03782 0.00006 0.00000 0.00054 0.00054 2.03835 R12 2.03116 -0.00155 0.00000 -0.00213 -0.00213 2.02903 R13 2.70204 0.01053 0.00000 -0.03119 -0.03119 2.67085 R14 2.07252 -0.00176 0.00000 0.00562 0.00562 2.07814 R15 2.11944 -0.00375 0.00000 -0.01091 -0.01091 2.10854 A1 2.20901 0.11395 0.00000 -0.03621 -0.03621 2.17281 A2 1.40479 -0.02126 0.00000 0.10925 0.10920 1.51399 A3 1.77707 -0.06290 0.00000 0.04696 0.04622 1.82329 A4 2.01549 -0.00225 0.00000 -0.03259 -0.03205 1.98344 A5 2.05890 -0.03305 0.00000 -0.03999 -0.04060 2.01830 A6 1.88390 0.00645 0.00000 -0.00107 -0.00573 1.87817 A7 1.82505 0.07598 0.00000 0.07389 0.07435 1.89941 A8 1.67162 -0.04000 0.00000 0.00837 0.01006 1.68168 A9 1.69161 -0.02363 0.00000 0.03378 0.03363 1.72524 A10 2.16507 -0.01566 0.00000 -0.04926 -0.05145 2.11362 A11 2.07558 -0.00407 0.00000 -0.01402 -0.01805 2.05754 A12 1.90655 0.00854 0.00000 -0.00130 -0.00342 1.90313 A13 2.16549 -0.00046 0.00000 -0.01002 -0.01016 2.15533 A14 2.15461 -0.00585 0.00000 -0.01064 -0.01079 2.14382 A15 1.96308 0.00628 0.00000 0.02056 0.02042 1.98350 A16 2.12422 0.00031 0.00000 -0.00043 -0.00053 2.12370 A17 2.17343 -0.00265 0.00000 -0.00355 -0.00364 2.16979 A18 1.98490 0.00176 0.00000 0.00313 0.00304 1.98794 A19 2.17059 0.05955 0.00000 0.03391 0.03347 2.20406 A20 2.09417 -0.03107 0.00000 -0.02430 -0.02474 2.06943 A21 2.01755 -0.02865 0.00000 -0.00746 -0.00790 2.00965 A22 2.31028 0.11643 0.00000 0.03824 0.03727 2.34755 A23 1.93856 -0.05496 0.00000 -0.02573 -0.02702 1.91154 A24 1.90315 -0.03967 0.00000 0.02500 0.02417 1.92733 D1 0.05479 0.00581 0.00000 -0.05024 -0.04987 0.00492 D2 2.27881 -0.00255 0.00000 -0.07611 -0.07563 2.20318 D3 -2.08040 -0.00413 0.00000 -0.07088 -0.07171 -2.15211 D4 2.05770 0.00522 0.00000 -0.01605 -0.01715 2.04056 D5 -2.00146 -0.00314 0.00000 -0.04192 -0.04291 -2.04437 D6 -0.07749 -0.00472 0.00000 -0.03669 -0.03898 -0.11647 D7 -2.36671 0.01535 0.00000 -0.00402 -0.00221 -2.36892 D8 -0.14269 0.00699 0.00000 -0.02990 -0.02797 -0.17066 D9 1.78128 0.00541 0.00000 -0.02467 -0.02405 1.75723 D10 0.12464 0.04246 0.00000 0.05878 0.05790 0.18255 D11 -2.41582 0.02396 0.00000 -0.02280 -0.02306 -2.43888 D12 -1.57205 0.00800 0.00000 -0.04389 -0.04375 -1.61581 D13 2.17067 -0.01050 0.00000 -0.12546 -0.12471 2.04595 D14 2.44672 0.03550 0.00000 0.03563 0.03545 2.48218 D15 -0.09374 0.01700 0.00000 -0.04595 -0.04551 -0.13925 D16 1.46862 -0.00451 0.00000 -0.01961 -0.02009 1.44853 D17 -1.67686 -0.01473 0.00000 -0.05320 -0.05368 -1.73054 D18 -0.40805 -0.00494 0.00000 -0.06499 -0.06351 -0.47156 D19 2.72964 -0.01516 0.00000 -0.09858 -0.09710 2.63255 D20 -2.95386 0.01451 0.00000 0.06392 0.06292 -2.89095 D21 0.18383 0.00429 0.00000 0.03034 0.02933 0.21317 D22 -2.52626 -0.01026 0.00000 0.00453 0.00439 -2.52187 D23 0.66231 -0.00471 0.00000 -0.05291 -0.05276 0.60955 D24 0.65609 0.00831 0.00000 0.03154 0.03139 0.68748 D25 -2.43853 0.01386 0.00000 -0.02590 -0.02576 -2.46428 D26 0.06932 0.01774 0.00000 0.00885 0.00805 0.07737 D27 2.61857 0.03086 0.00000 0.07642 0.07693 2.69550 D28 -3.11739 0.01222 0.00000 0.06354 0.06303 -3.05436 D29 -0.56814 0.02533 0.00000 0.13111 0.13191 -0.43623 Item Value Threshold Converged? Maximum Force 0.116435 0.000450 NO RMS Force 0.030189 0.000300 NO Maximum Displacement 0.255639 0.001800 NO RMS Displacement 0.069882 0.001200 NO Predicted change in Energy=-1.071422D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.010022 0.879464 0.230703 2 6 0 1.403034 -0.939255 0.095375 3 6 0 0.256725 -1.616478 -0.228554 4 6 0 -1.915054 -0.408779 -0.002878 5 6 0 -1.565390 0.901252 -0.110515 6 6 0 -0.264328 1.434215 0.033538 7 1 0 1.299211 0.797978 1.297918 8 1 0 2.220047 -0.833326 -0.625406 9 1 0 -0.112586 -1.711725 -1.235167 10 1 0 -2.688323 -0.841081 -0.618229 11 1 0 -2.349240 1.637651 -0.339969 12 1 0 -0.170840 2.391569 -0.531898 13 1 0 -1.506728 -1.086678 0.722786 14 1 0 -0.342387 -2.133387 0.502112 15 1 0 1.826470 -1.095533 1.096498 16 1 0 1.830966 1.377110 -0.298277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.865613 0.000000 3 C 2.647283 1.370250 0.000000 4 C 3.204716 3.361661 2.495214 0.000000 5 C 2.598010 3.498770 3.110145 1.360158 0.000000 6 C 1.403777 2.901255 3.105949 2.474440 1.413352 7 H 1.108701 2.115389 3.040805 3.671490 3.193789 8 H 2.265112 1.094649 2.150686 4.203194 4.195641 9 H 3.181711 2.159665 1.076444 2.542655 3.194233 10 H 4.166380 4.154283 3.070244 1.078650 2.134122 11 H 3.490725 4.572694 4.170471 2.118968 1.099707 12 H 2.064572 3.736969 4.042187 3.341272 2.084078 13 H 3.231392 2.980284 2.072560 1.073716 2.156315 14 H 3.313600 2.153574 1.077035 2.388005 3.328675 15 H 2.305819 1.098166 2.119256 3.959705 4.116885 16 H 1.096092 2.388228 3.382996 4.160447 3.434666 6 7 8 9 10 6 C 0.000000 7 H 2.109054 0.000000 8 H 3.427545 2.684822 0.000000 9 H 3.395523 3.835140 2.566042 0.000000 10 H 3.387850 4.717898 4.908381 2.788019 0.000000 11 H 2.127852 4.086432 5.202460 4.125811 2.517244 12 H 1.115789 2.837043 4.015598 4.163532 4.098195 13 H 2.893704 3.428702 3.971229 2.483525 1.804108 14 H 3.599089 3.452688 3.086669 1.802427 2.903211 15 H 3.449775 1.975843 1.785667 3.094558 4.836154 16 H 2.122173 1.779324 2.268132 3.767765 5.044473 11 12 13 14 15 11 H 0.000000 12 H 2.313149 0.000000 13 H 3.043229 3.931543 0.000000 14 H 4.353997 4.644764 1.581134 0.000000 15 H 5.193293 4.335989 3.354094 2.476768 0.000000 16 H 4.188525 2.256309 4.272355 4.205671 2.838904 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 -0.672941 -1.298675 0.095052 2 6 0 -1.799440 0.185432 0.000513 3 6 0 -1.037565 1.307005 -0.197495 4 6 0 1.424708 1.123211 0.162396 5 6 0 1.677966 -0.199625 -0.027328 6 6 0 0.725380 -1.243660 -0.015685 7 1 0 -1.031840 -1.425638 1.136345 8 1 0 -2.447662 -0.204721 -0.790590 9 1 0 -0.685866 1.623069 -1.164522 10 1 0 1.972705 1.886533 -0.367251 11 1 0 2.714026 -0.514511 -0.219111 12 1 0 1.085376 -2.106122 -0.625230 13 1 0 0.722799 1.508697 0.877652 14 1 0 -0.762654 1.974750 0.601594 15 1 0 -2.307510 0.073750 0.967653 16 1 0 -1.168021 -2.057935 -0.521258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7739609 3.2217211 2.0335604 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 141.3306246666 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998874 0.000494 -0.000577 0.047435 Ang= 5.44 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) = 0.168672372461 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 1.0081 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 0.003043160 0.004679873 0.035675307 2 6 0.007422726 0.007180298 -0.001697097 3 6 -0.010679091 -0.005234942 -0.011214702 4 6 0.002966813 -0.004462088 0.001580054 5 6 0.009422556 0.008490568 0.016339559 6 6 -0.001265252 -0.000280996 -0.035623895 7 1 -0.002479308 -0.004375049 -0.001312853 8 1 -0.003908868 0.002125978 -0.003218405 9 1 0.002532718 -0.001029935 -0.002567673 10 1 -0.004254446 0.001915200 0.004490125 11 1 0.002397045 -0.002354276 -0.010853017 12 1 -0.003718620 0.000013131 0.003943934 13 1 -0.001432271 -0.000315221 0.004656008 14 1 0.003041953 -0.004959915 0.002810744 15 1 -0.001270485 0.000036415 -0.000343293 16 1 -0.001818630 -0.001429042 -0.002664796 ------------------------------------------------------------------- Cartesian Forces: Max 0.035675307 RMS 0.008852777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022570332 RMS 0.006802560 Search for a saddle point. Step number 21 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.40904 -0.07265 0.00169 0.00638 0.01197 Eigenvalues --- 0.01631 0.02276 0.02338 0.02923 0.03481 Eigenvalues --- 0.04162 0.04525 0.05540 0.07745 0.08700 Eigenvalues --- 0.09714 0.09972 0.10506 0.10900 0.11322 Eigenvalues --- 0.12627 0.13589 0.15077 0.16308 0.18711 Eigenvalues --- 0.24186 0.24350 0.24675 0.25099 0.25678 Eigenvalues --- 0.26432 0.26555 0.26920 0.27101 0.27898 Eigenvalues --- 0.36459 0.41465 0.41781 0.58165 0.84032 Eigenvalues --- 0.86871 0.98803 Eigenvectors required to have negative eigenvalues: R1 A2 A1 A22 D13 1 0.60346 -0.28140 0.27666 0.24576 0.20879 D12 A3 D19 D20 A8 1 0.20190 -0.19218 0.19214 -0.15407 -0.15056 RFO step: Lambda0=1.987767627D-05 Lambda=-8.64711573D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.905 Iteration 1 RMS(Cart)= 0.17716046 RMS(Int)= 0.01803074 Iteration 2 RMS(Cart)= 0.04094542 RMS(Int)= 0.00259969 Iteration 3 RMS(Cart)= 0.00117683 RMS(Int)= 0.00255342 Iteration 4 RMS(Cart)= 0.00000279 RMS(Int)= 0.00255342 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00255342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.52550 0.00241 0.00000 -0.01191 -0.01191 3.51359 R2 2.65276 -0.00038 0.00000 0.03118 0.03118 2.68394 R3 2.09514 -0.00159 0.00000 -0.02934 -0.02934 2.06581 R4 2.07131 -0.00072 0.00000 -0.01133 -0.01133 2.05999 R5 2.58940 0.01241 0.00000 0.02767 0.02767 2.61706 R6 2.06859 -0.00059 0.00000 0.00066 0.00066 2.06925 R7 2.07523 -0.00081 0.00000 -0.01137 -0.01137 2.06386 R8 2.03418 0.00162 0.00000 -0.00105 -0.00105 2.03313 R9 2.03530 0.00260 0.00000 0.01356 0.01356 2.04886 R10 2.57033 0.00430 0.00000 0.03981 0.03981 2.61014 R11 2.03835 -0.00028 0.00000 0.00016 0.00016 2.03852 R12 2.02903 0.00280 0.00000 0.00807 0.00807 2.03710 R13 2.67085 -0.01126 0.00000 -0.04790 -0.04790 2.62295 R14 2.07814 -0.00102 0.00000 -0.00727 -0.00727 2.07087 R15 2.10854 -0.00230 0.00000 -0.03486 -0.03486 2.07368 A1 2.17281 0.00414 0.00000 -0.13064 -0.13464 2.03817 A2 1.51399 0.00640 0.00000 0.07202 0.07730 1.59129 A3 1.82329 -0.01061 0.00000 -0.00295 -0.01311 1.81018 A4 1.98344 -0.00039 0.00000 0.07710 0.08226 2.06570 A5 2.01830 0.00024 0.00000 -0.01649 -0.02739 1.99091 A6 1.87817 0.00159 0.00000 0.04000 0.03871 1.91688 A7 1.89941 0.02013 0.00000 0.10372 0.10370 2.00311 A8 1.68168 -0.01061 0.00000 -0.11859 -0.11753 1.56415 A9 1.72524 -0.00561 0.00000 -0.02347 -0.02487 1.70037 A10 2.11362 -0.00660 0.00000 -0.02940 -0.02595 2.08767 A11 2.05754 -0.00100 0.00000 0.00051 -0.00026 2.05727 A12 1.90313 0.00379 0.00000 0.04870 0.04623 1.94937 A13 2.15533 -0.00138 0.00000 -0.00260 -0.00270 2.15263 A14 2.14382 -0.00200 0.00000 -0.03144 -0.03154 2.11229 A15 1.98350 0.00325 0.00000 0.03330 0.03320 2.01670 A16 2.12370 -0.00011 0.00000 -0.01884 -0.02041 2.10329 A17 2.16979 -0.00084 0.00000 0.00259 0.00102 2.17081 A18 1.98794 0.00049 0.00000 0.01053 0.00894 1.99688 A19 2.20406 0.00394 0.00000 0.01120 0.00926 2.21332 A20 2.06943 -0.00221 0.00000 -0.02512 -0.02700 2.04243 A21 2.00965 -0.00171 0.00000 0.01294 0.01091 2.02057 A22 2.34755 -0.00071 0.00000 -0.06629 -0.06790 2.27966 A23 1.91154 -0.00068 0.00000 0.01220 0.01018 1.92172 A24 1.92733 0.00370 0.00000 0.10505 0.10383 2.03116 D1 0.00492 -0.00022 0.00000 -0.12047 -0.11658 -0.11166 D2 2.20318 -0.00522 0.00000 -0.17314 -0.17220 2.03097 D3 -2.15211 -0.00452 0.00000 -0.15189 -0.14829 -2.30040 D4 2.04056 0.00519 0.00000 -0.00786 -0.00806 2.03250 D5 -2.04437 0.00019 0.00000 -0.06053 -0.06369 -2.10805 D6 -0.11647 0.00089 0.00000 -0.03928 -0.03978 -0.15625 D7 -2.36892 0.00823 0.00000 0.05158 0.05114 -2.31778 D8 -0.17066 0.00323 0.00000 -0.00109 -0.00449 -0.17515 D9 1.75723 0.00392 0.00000 0.02016 0.01943 1.77666 D10 0.18255 0.02257 0.00000 0.28427 0.28010 0.46264 D11 -2.43888 0.01570 0.00000 0.11898 0.11631 -2.32257 D12 -1.61581 0.01168 0.00000 0.20383 0.20458 -1.41123 D13 2.04595 0.00481 0.00000 0.03853 0.04079 2.08675 D14 2.48218 0.00957 0.00000 0.09266 0.09381 2.57599 D15 -0.13925 0.00270 0.00000 -0.07264 -0.06997 -0.20923 D16 1.44853 -0.00145 0.00000 -0.07025 -0.07058 1.37796 D17 -1.73054 -0.00597 0.00000 -0.09564 -0.09597 -1.82651 D18 -0.47156 0.00081 0.00000 0.02218 0.02205 -0.44951 D19 2.63255 -0.00370 0.00000 -0.00321 -0.00334 2.62921 D20 -2.89095 0.00498 0.00000 -0.02695 -0.02649 -2.91744 D21 0.21317 0.00046 0.00000 -0.05234 -0.05188 0.16128 D22 -2.52187 -0.00693 0.00000 -0.08796 -0.08848 -2.61035 D23 0.60955 -0.00431 0.00000 -0.21074 -0.21000 0.39955 D24 0.68748 0.00201 0.00000 0.02133 0.02058 0.70806 D25 -2.46428 0.00463 0.00000 -0.10146 -0.10093 -2.56521 D26 0.07737 0.01033 0.00000 -0.03344 -0.03528 0.04209 D27 2.69550 0.01632 0.00000 0.11304 0.11381 2.80930 D28 -3.05436 0.00780 0.00000 0.08588 0.08511 -2.96925 D29 -0.43623 0.01379 0.00000 0.23236 0.23420 -0.20203 Item Value Threshold Converged? Maximum Force 0.022570 0.000450 NO RMS Force 0.006803 0.000300 NO Maximum Displacement 0.556334 0.001800 NO RMS Displacement 0.187746 0.001200 NO Predicted change in Energy=-4.186791D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029098 0.918576 0.341103 2 6 0 1.280281 -0.903000 0.065769 3 6 0 0.155190 -1.585044 -0.366562 4 6 0 -1.791271 -0.451519 0.161673 5 6 0 -1.474388 0.856750 -0.147840 6 6 0 -0.227054 1.456944 -0.045458 7 1 0 1.241038 0.809413 1.407968 8 1 0 2.082614 -0.677579 -0.644490 9 1 0 -0.189065 -1.571654 -1.385799 10 1 0 -2.580691 -0.963358 -0.366068 11 1 0 -2.253590 1.456770 -0.631293 12 1 0 -0.080909 2.379024 -0.622148 13 1 0 -1.408882 -0.984373 1.017185 14 1 0 -0.406312 -2.221257 0.308312 15 1 0 1.673418 -1.142528 1.056153 16 1 0 1.882125 1.375835 -0.160469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.859312 0.000000 3 C 2.744562 1.384891 0.000000 4 C 3.140675 3.106037 2.313574 0.000000 5 C 2.551535 3.275753 2.943761 1.381225 0.000000 6 C 1.420278 2.802458 3.082680 2.476270 1.388005 7 H 1.093177 2.176097 3.171978 3.512563 3.129907 8 H 2.151511 1.094998 2.148417 3.963330 3.905521 9 H 3.266092 2.170973 1.075888 2.493279 3.013594 10 H 4.131869 3.885515 2.805626 1.078737 2.141103 11 H 3.465725 4.306118 3.889079 2.117570 1.095858 12 H 2.071925 3.619081 3.979309 3.398778 2.117562 13 H 3.165762 2.853667 2.172990 1.077987 2.179751 14 H 3.452540 2.154350 1.084208 2.252019 3.289832 15 H 2.274773 1.092149 2.127194 3.644401 3.918596 16 H 1.090099 2.367803 3.433888 4.115440 3.396438 6 7 8 9 10 6 C 0.000000 7 H 2.164957 0.000000 8 H 3.201499 2.670577 0.000000 9 H 3.312154 3.939519 2.551359 0.000000 10 H 3.391203 4.571163 4.680341 2.670159 0.000000 11 H 2.109514 4.097570 4.833041 3.742044 2.456493 12 H 1.097343 2.886623 3.744883 4.025259 4.181627 13 H 2.913067 3.223733 3.878895 2.758113 1.812999 14 H 3.699521 3.620493 3.079857 1.827346 2.600966 15 H 3.403321 2.029975 1.809918 3.100987 4.489126 16 H 2.113870 1.786567 2.119194 3.805122 5.042898 11 12 13 14 15 11 H 0.000000 12 H 2.360335 0.000000 13 H 3.064342 3.970311 0.000000 14 H 4.221751 4.704703 1.742852 0.000000 15 H 5.002521 4.277345 3.086601 2.459308 0.000000 16 H 4.163216 2.252341 4.217604 4.289030 2.804617 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 -0.709694 -1.326330 0.208097 2 6 0 -1.663080 0.255457 -0.006489 3 6 0 -0.889936 1.361050 -0.319276 4 6 0 1.317388 1.070420 0.309915 5 6 0 1.575792 -0.229146 -0.080131 6 6 0 0.675723 -1.285534 -0.101975 7 1 0 -1.004973 -1.388097 1.258826 8 1 0 -2.265305 -0.221897 -0.786539 9 1 0 -0.515363 1.560005 -1.308037 10 1 0 1.858479 1.892589 -0.131596 11 1 0 2.556288 -0.429323 -0.526742 12 1 0 0.947644 -2.144831 -0.727938 13 1 0 0.706099 1.342097 1.155240 14 1 0 -0.672205 2.119213 0.424557 15 1 0 -2.172445 0.245378 0.959551 16 1 0 -1.275378 -2.050629 -0.378169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147801 3.6003131 2.1832526 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 142.5168577480 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.000531 0.003351 0.015272 Ang= 1.79 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) = 0.142346269246 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 1.0068 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 -0.003422764 -0.022434619 0.016428318 2 6 0.012305948 0.035576030 0.000584092 3 6 -0.038149136 0.007119824 -0.000749113 4 6 0.021840457 -0.013269886 0.000361559 5 6 0.008806858 0.009874722 0.002431962 6 6 0.001020884 -0.005776770 -0.017013486 7 1 -0.003864403 0.000674448 0.002000863 8 1 0.000787885 -0.007028976 -0.003344037 9 1 0.004141411 -0.003262527 -0.002251797 10 1 -0.002123309 0.001204875 0.002581950 11 1 -0.000343822 -0.000456431 -0.004019471 12 1 -0.006585612 0.004334686 0.000457191 13 1 -0.004893091 0.004617238 0.006418853 14 1 0.007439352 -0.008735388 -0.003417892 15 1 0.000746360 -0.003620798 -0.000077237 16 1 0.002292984 0.001183574 -0.000391756 ------------------------------------------------------------------- Cartesian Forces: Max 0.038149136 RMS 0.010529986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052160946 RMS 0.012936038 Search for a saddle point. Step number 22 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.40724 -0.00824 0.00225 0.00741 0.01347 Eigenvalues --- 0.01606 0.02290 0.02829 0.03136 0.03891 Eigenvalues --- 0.04422 0.04572 0.05481 0.07634 0.08657 Eigenvalues --- 0.09830 0.09985 0.10524 0.10935 0.11471 Eigenvalues --- 0.12657 0.13547 0.15068 0.16234 0.18644 Eigenvalues --- 0.24185 0.24348 0.24686 0.25100 0.25700 Eigenvalues --- 0.26432 0.26558 0.26918 0.27104 0.27888 Eigenvalues --- 0.36577 0.41272 0.42033 0.58049 0.84744 Eigenvalues --- 0.89551 0.98743 Eigenvectors required to have negative eigenvalues: R1 A1 A2 A22 D13 1 0.59094 0.31907 -0.30742 0.25720 0.19296 D19 A3 A24 D29 D20 1 0.18543 -0.16623 -0.15833 -0.15345 -0.13700 RFO step: Lambda0=1.237272274D-02 Lambda=-3.85625662D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.16276773 RMS(Int)= 0.01441604 Iteration 2 RMS(Cart)= 0.02413021 RMS(Int)= 0.00231363 Iteration 3 RMS(Cart)= 0.00040967 RMS(Int)= 0.00230480 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00230480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.51359 -0.01999 0.00000 0.19775 0.19775 3.71135 R2 2.68394 -0.01308 0.00000 -0.00349 -0.00349 2.68045 R3 2.06581 0.00114 0.00000 -0.02834 -0.02834 2.03747 R4 2.05999 0.00247 0.00000 -0.00986 -0.00986 2.05013 R5 2.61706 0.02599 0.00000 0.00307 0.00307 2.62014 R6 2.06925 0.00130 0.00000 -0.00691 -0.00691 2.06234 R7 2.06386 0.00099 0.00000 -0.01159 -0.01159 2.05227 R8 2.03313 0.00077 0.00000 0.00648 0.00648 2.03961 R9 2.04886 -0.00085 0.00000 0.00179 0.00179 2.05064 R10 2.61014 0.00575 0.00000 0.01221 0.01221 2.62235 R11 2.03852 -0.00028 0.00000 0.00150 0.00150 2.04002 R12 2.03710 0.00108 0.00000 -0.00054 -0.00054 2.03656 R13 2.62295 -0.02235 0.00000 -0.02698 -0.02698 2.59597 R14 2.07087 0.00177 0.00000 -0.00513 -0.00513 2.06574 R15 2.07368 0.00253 0.00000 -0.00209 -0.00209 2.07159 A1 2.03817 -0.04794 0.00000 -0.09101 -0.09152 1.94665 A2 1.59129 0.02224 0.00000 -0.04994 -0.04712 1.54417 A3 1.81018 0.01332 0.00000 -0.04480 -0.04761 1.76256 A4 2.06570 0.00405 0.00000 0.06979 0.06366 2.12936 A5 1.99091 0.01244 0.00000 0.00272 -0.00663 1.98428 A6 1.91688 -0.00363 0.00000 0.09002 0.08503 2.00191 A7 2.00311 -0.01140 0.00000 0.00871 0.00888 2.01199 A8 1.56415 0.00791 0.00000 -0.08764 -0.08772 1.47643 A9 1.70037 0.00803 0.00000 -0.02475 -0.02450 1.67587 A10 2.08767 -0.00229 0.00000 0.01096 0.00939 2.09706 A11 2.05727 0.00024 0.00000 0.01639 0.01555 2.07282 A12 1.94937 0.00013 0.00000 0.03785 0.03493 1.98429 A13 2.15263 -0.00238 0.00000 -0.00138 -0.00502 2.14761 A14 2.11229 0.00065 0.00000 -0.00034 -0.00399 2.10830 A15 2.01670 0.00122 0.00000 -0.00660 -0.01033 2.00637 A16 2.10329 0.00159 0.00000 0.00111 -0.00447 2.09882 A17 2.17081 -0.00455 0.00000 -0.02778 -0.03334 2.13747 A18 1.99688 0.00145 0.00000 -0.00198 -0.00791 1.98896 A19 2.21332 -0.02854 0.00000 -0.05991 -0.06076 2.15255 A20 2.04243 0.01466 0.00000 0.02249 0.02164 2.06408 A21 2.02057 0.01389 0.00000 0.02942 0.02855 2.04912 A22 2.27966 -0.05216 0.00000 -0.03811 -0.03844 2.24122 A23 1.92172 0.02903 0.00000 0.03238 0.03205 1.95376 A24 2.03116 0.02052 0.00000 0.02205 0.02170 2.05285 D1 -0.11166 -0.00245 0.00000 -0.06405 -0.06408 -0.17574 D2 2.03097 -0.00405 0.00000 -0.09677 -0.09691 1.93407 D3 -2.30040 -0.00247 0.00000 -0.07174 -0.07091 -2.37131 D4 2.03250 -0.00084 0.00000 -0.04469 -0.04374 1.98876 D5 -2.10805 -0.00244 0.00000 -0.07740 -0.07657 -2.18462 D6 -0.15625 -0.00085 0.00000 -0.05238 -0.05057 -0.20682 D7 -2.31778 0.00291 0.00000 0.03000 0.02833 -2.28945 D8 -0.17515 0.00131 0.00000 -0.00272 -0.00451 -0.17965 D9 1.77666 0.00289 0.00000 0.02230 0.02150 1.79816 D10 0.46264 0.00659 0.00000 0.19834 0.19650 0.65915 D11 -2.32257 0.00767 0.00000 0.13525 0.13336 -2.18921 D12 -1.41123 0.00878 0.00000 0.28208 0.28507 -1.12616 D13 2.08675 0.00986 0.00000 0.21898 0.22192 2.30867 D14 2.57599 -0.00379 0.00000 0.06318 0.06210 2.63809 D15 -0.20923 -0.00271 0.00000 0.00008 -0.00105 -0.21027 D16 1.37796 0.00266 0.00000 -0.04461 -0.04495 1.33301 D17 -1.82651 -0.00743 0.00000 -0.21155 -0.21144 -2.03794 D18 -0.44951 0.00181 0.00000 0.05712 0.05730 -0.39221 D19 2.62921 -0.00827 0.00000 -0.10981 -0.10919 2.52002 D20 -2.91744 0.00476 0.00000 -0.05912 -0.05963 -2.97707 D21 0.16128 -0.00533 0.00000 -0.22605 -0.22612 -0.06484 D22 -2.61035 -0.00396 0.00000 -0.11067 -0.10989 -2.72024 D23 0.39955 -0.00246 0.00000 -0.18418 -0.18321 0.21635 D24 0.70806 0.00671 0.00000 0.09514 0.09416 0.80223 D25 -2.56521 0.00821 0.00000 0.02163 0.02085 -2.54437 D26 0.04209 0.00912 0.00000 -0.02291 -0.02294 0.01916 D27 2.80930 0.00817 0.00000 0.04405 0.04403 2.85333 D28 -2.96925 0.00754 0.00000 0.05016 0.05018 -2.91907 D29 -0.20203 0.00659 0.00000 0.11711 0.11714 -0.08489 Item Value Threshold Converged? Maximum Force 0.052161 0.000450 NO RMS Force 0.012936 0.000300 NO Maximum Displacement 0.522143 0.001800 NO RMS Displacement 0.174478 0.001200 NO Predicted change in Energy=-2.106931D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996586 0.974032 0.429174 2 6 0 1.223793 -0.937780 0.041248 3 6 0 0.110874 -1.570137 -0.491638 4 6 0 -1.676533 -0.421750 0.308295 5 6 0 -1.438152 0.853017 -0.185487 6 6 0 -0.215331 1.474630 -0.111756 7 1 0 1.102726 0.744491 1.477279 8 1 0 2.030301 -0.603421 -0.613564 9 1 0 -0.193445 -1.457681 -1.521038 10 1 0 -2.484427 -1.016939 -0.089762 11 1 0 -2.197715 1.311035 -0.824430 12 1 0 -0.047142 2.343621 -0.758516 13 1 0 -1.338505 -0.737741 1.281602 14 1 0 -0.383691 -2.371872 0.047048 15 1 0 1.557077 -1.217109 1.036400 16 1 0 1.885184 1.386604 -0.036817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.963959 0.000000 3 C 2.846959 1.386518 0.000000 4 C 3.018011 2.957955 2.270135 0.000000 5 C 2.514041 3.216258 2.892211 1.387688 0.000000 6 C 1.418431 2.813221 3.085664 2.430599 1.373728 7 H 1.078182 2.215147 3.196546 3.232789 3.038524 8 H 2.155047 1.091343 2.152582 3.824062 3.786110 9 H 3.336575 2.172464 1.079315 2.572774 2.944880 10 H 4.043602 3.711378 2.683862 1.079533 2.144899 11 H 3.447993 4.184888 3.706950 2.134769 1.093144 12 H 2.091830 3.608669 3.926028 3.382349 2.117823 13 H 3.018187 2.853746 2.436793 1.077701 2.166285 14 H 3.639541 2.154219 1.085153 2.354287 3.400863 15 H 2.341788 1.086016 2.133315 3.408661 3.840550 16 H 1.084882 2.417911 3.478125 4.009374 3.369181 6 7 8 9 10 6 C 0.000000 7 H 2.189842 0.000000 8 H 3.100479 2.654973 0.000000 9 H 3.253461 3.939483 2.549180 0.000000 10 H 3.370044 4.292542 4.563785 2.737043 0.000000 11 H 2.112939 4.063464 4.646044 3.488288 2.457927 12 H 1.096236 2.979630 3.608578 3.879787 4.204873 13 H 2.845619 2.862676 3.867629 3.111956 1.808791 14 H 3.853458 3.737206 3.064504 1.825057 2.503528 15 H 3.421279 2.061234 1.822892 3.108487 4.200245 16 H 2.103695 1.821273 2.076991 3.822770 4.987316 11 12 13 14 15 11 H 0.000000 12 H 2.386534 0.000000 13 H 3.061224 3.914651 0.000000 14 H 4.196899 4.795631 2.259685 0.000000 15 H 4.894145 4.298144 2.945219 2.465537 0.000000 16 H 4.158859 2.273899 4.079613 4.391010 2.835273 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 -0.353597 -1.473416 0.292504 2 6 0 -1.656183 -0.032812 0.000850 3 6 0 -1.118865 1.176264 -0.413707 4 6 0 0.982436 1.228530 0.443796 5 6 0 1.554031 0.106245 -0.138812 6 6 0 0.932461 -1.117803 -0.188685 7 1 0 -0.599303 -1.444001 1.341904 8 1 0 -2.094269 -0.716706 -0.728121 9 1 0 -0.782787 1.355661 -1.423553 10 1 0 1.292397 2.216846 0.139577 11 1 0 2.452244 0.239621 -0.747406 12 1 0 1.324795 -1.858614 -0.895088 13 1 0 0.500347 1.198237 1.407180 14 1 0 -1.205612 2.063896 0.204469 15 1 0 -2.113319 -0.091785 0.984201 16 1 0 -0.816191 -2.285203 -0.258838 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4128722 3.6779939 2.2751571 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 142.7692658840 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994488 -0.004874 -0.001012 -0.104734 Ang= -12.04 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) = 0.130495766927 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 1.0062 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 -0.015955431 -0.013985482 -0.000570282 2 6 0.006225342 0.022078088 -0.003385574 3 6 -0.029046565 0.010813583 0.011095219 4 6 0.013004027 -0.010393614 -0.002115130 5 6 -0.005054688 -0.008062561 -0.001263574 6 6 0.025321960 0.003382643 -0.004996995 7 1 -0.002807335 0.001126271 0.003653353 8 1 0.001012638 -0.006028423 -0.002502076 9 1 0.002675966 -0.000540332 0.000370657 10 1 -0.001542037 0.000700536 0.001524795 11 1 -0.001051231 -0.000164491 -0.001600495 12 1 -0.004686055 0.002832523 -0.001172859 13 1 0.003185098 -0.000134530 -0.000224993 14 1 0.002635287 -0.001031433 -0.003003387 15 1 0.001406480 -0.002820293 -0.000134827 16 1 0.004676544 0.002227514 0.004326167 ------------------------------------------------------------------- Cartesian Forces: Max 0.029046565 RMS 0.008316606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072418266 RMS 0.016578054 Search for a saddle point. Step number 23 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.39033 -0.00395 0.00616 0.01197 0.01334 Eigenvalues --- 0.01589 0.02255 0.02913 0.03619 0.03996 Eigenvalues --- 0.04502 0.04604 0.05464 0.07404 0.08608 Eigenvalues --- 0.09877 0.10040 0.10475 0.10949 0.11651 Eigenvalues --- 0.12673 0.13628 0.15192 0.16210 0.18620 Eigenvalues --- 0.24197 0.24379 0.24688 0.25098 0.25722 Eigenvalues --- 0.26429 0.26559 0.26909 0.27107 0.27872 Eigenvalues --- 0.36741 0.40842 0.41910 0.57781 0.84980 Eigenvalues --- 0.90269 1.00445 Eigenvectors required to have negative eigenvalues: R1 A1 A2 A22 D19 1 0.55760 0.34469 -0.30554 0.26195 0.21726 D29 A24 D13 D24 A3 1 -0.18615 -0.16591 0.14928 -0.14680 -0.14259 RFO step: Lambda0=1.396132972D-02 Lambda=-2.27355207D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.671 Iteration 1 RMS(Cart)= 0.06997106 RMS(Int)= 0.01220679 Iteration 2 RMS(Cart)= 0.02010638 RMS(Int)= 0.00281561 Iteration 3 RMS(Cart)= 0.00053368 RMS(Int)= 0.00280393 Iteration 4 RMS(Cart)= 0.00000768 RMS(Int)= 0.00280393 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00280393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.71135 -0.02410 0.00000 0.15113 0.15113 3.86247 R2 2.68045 -0.02535 0.00000 -0.04240 -0.04240 2.63805 R3 2.03747 0.00304 0.00000 0.00606 0.00606 2.04353 R4 2.05013 0.00282 0.00000 -0.01031 -0.01031 2.03982 R5 2.62014 0.01158 0.00000 -0.01468 -0.01468 2.60546 R6 2.06234 0.00040 0.00000 -0.00918 -0.00918 2.05316 R7 2.05227 0.00103 0.00000 -0.00135 -0.00135 2.05092 R8 2.03961 -0.00116 0.00000 0.00494 0.00494 2.04455 R9 2.05064 -0.00193 0.00000 -0.00415 -0.00415 2.04649 R10 2.62235 0.00622 0.00000 -0.03657 -0.03657 2.58578 R11 2.04002 0.00021 0.00000 -0.00219 -0.00219 2.03784 R12 2.03656 0.00084 0.00000 0.00250 0.00250 2.03905 R13 2.59597 0.00076 0.00000 0.01988 0.01988 2.61585 R14 2.06574 0.00160 0.00000 0.00310 0.00310 2.06885 R15 2.07159 0.00222 0.00000 0.01605 0.01605 2.08763 A1 1.94665 -0.07242 0.00000 -0.07761 -0.07998 1.86668 A2 1.54417 0.02076 0.00000 -0.14198 -0.15249 1.39168 A3 1.76256 0.03361 0.00000 0.07790 0.07830 1.84087 A4 2.12936 0.00658 0.00000 -0.05509 -0.07032 2.05904 A5 1.98428 0.01194 0.00000 0.04855 0.04919 2.03347 A6 2.00191 -0.00565 0.00000 0.09988 0.10168 2.10359 A7 2.01199 -0.04016 0.00000 -0.03658 -0.03644 1.97555 A8 1.47643 0.01901 0.00000 0.00316 0.00360 1.48003 A9 1.67587 0.01721 0.00000 -0.01877 -0.01887 1.65701 A10 2.09706 0.00305 0.00000 0.02198 0.02170 2.11876 A11 2.07282 0.00203 0.00000 0.01133 0.01028 2.08310 A12 1.98429 -0.00116 0.00000 -0.00518 -0.00554 1.97875 A13 2.14761 -0.00289 0.00000 -0.01479 -0.01615 2.13146 A14 2.10830 0.00173 0.00000 0.01504 0.01367 2.12197 A15 2.00637 0.00055 0.00000 -0.01920 -0.02063 1.98575 A16 2.09882 0.00085 0.00000 0.02427 0.02406 2.12288 A17 2.13747 -0.00159 0.00000 -0.02124 -0.02145 2.11602 A18 1.98896 0.00076 0.00000 -0.01646 -0.01669 1.97228 A19 2.15255 -0.02780 0.00000 -0.02631 -0.02665 2.12590 A20 2.06408 0.01205 0.00000 0.01060 0.01024 2.07432 A21 2.04912 0.01463 0.00000 0.00754 0.00720 2.05632 A22 2.24122 -0.06067 0.00000 0.03519 0.03521 2.27643 A23 1.95376 0.03579 0.00000 0.03415 0.03420 1.98796 A24 2.05285 0.02187 0.00000 -0.06996 -0.06997 1.98289 D1 -0.17574 -0.00703 0.00000 0.00687 0.00266 -0.17307 D2 1.93407 -0.00114 0.00000 0.02672 0.02236 1.95643 D3 -2.37131 -0.00189 0.00000 0.02282 0.01815 -2.35317 D4 1.98876 -0.00724 0.00000 -0.13696 -0.13191 1.85685 D5 -2.18462 -0.00136 0.00000 -0.11710 -0.11221 -2.29683 D6 -0.20682 -0.00211 0.00000 -0.12101 -0.11643 -0.32324 D7 -2.28945 -0.00678 0.00000 -0.05894 -0.05916 -2.34862 D8 -0.17965 -0.00089 0.00000 -0.03909 -0.03946 -0.21912 D9 1.79816 -0.00164 0.00000 -0.04299 -0.04368 1.75447 D10 0.65915 -0.01813 0.00000 -0.01683 -0.01337 0.64578 D11 -2.18921 -0.01237 0.00000 -0.00244 0.00087 -2.18833 D12 -1.12616 0.00393 0.00000 0.25338 0.25015 -0.87601 D13 2.30867 0.00969 0.00000 0.26776 0.26439 2.57306 D14 2.63809 -0.01551 0.00000 0.06072 0.06070 2.69878 D15 -0.21027 -0.00975 0.00000 0.07511 0.07494 -0.13533 D16 1.33301 0.00332 0.00000 -0.00317 -0.00336 1.32965 D17 -2.03794 0.00009 0.00000 -0.10806 -0.10800 -2.14594 D18 -0.39221 0.00366 0.00000 0.00446 0.00461 -0.38760 D19 2.52002 0.00043 0.00000 -0.10042 -0.10003 2.41999 D20 -2.97707 -0.00373 0.00000 -0.04948 -0.04981 -3.02688 D21 -0.06484 -0.00696 0.00000 -0.15436 -0.15444 -0.21928 D22 -2.72024 0.00019 0.00000 -0.03951 -0.03947 -2.75971 D23 0.21635 -0.00441 0.00000 -0.08588 -0.08585 0.13050 D24 0.80223 -0.00006 0.00000 0.00617 0.00614 0.80837 D25 -2.54437 -0.00465 0.00000 -0.04020 -0.04024 -2.58461 D26 0.01916 -0.00478 0.00000 -0.00679 -0.00664 0.01252 D27 2.85333 -0.00989 0.00000 -0.00592 -0.00599 2.84734 D28 -2.91907 0.00000 0.00000 0.03884 0.03891 -2.88016 D29 -0.08489 -0.00510 0.00000 0.03971 0.03955 -0.04534 Item Value Threshold Converged? Maximum Force 0.072418 0.000450 NO RMS Force 0.016578 0.000300 NO Maximum Displacement 0.199061 0.001800 NO RMS Displacement 0.083072 0.001200 NO Predicted change in Energy=-7.658485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.025121 1.039940 0.437936 2 6 0 1.196225 -0.956649 0.035416 3 6 0 0.040241 -1.508767 -0.474308 4 6 0 -1.598960 -0.434381 0.314108 5 6 0 -1.407815 0.820201 -0.197581 6 6 0 -0.185311 1.464031 -0.113250 7 1 0 1.012395 0.639152 1.442231 8 1 0 2.013461 -0.654903 -0.613833 9 1 0 -0.267412 -1.354357 -1.500019 10 1 0 -2.397054 -1.071174 -0.032929 11 1 0 -2.154238 1.229246 -0.886123 12 1 0 -0.086498 2.318523 -0.806435 13 1 0 -1.250550 -0.695084 1.301494 14 1 0 -0.447031 -2.348217 0.005990 15 1 0 1.518372 -1.226440 1.036070 16 1 0 1.920654 1.491880 0.039271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.043934 0.000000 3 C 2.880640 1.378750 0.000000 4 C 3.012434 2.857182 2.112554 0.000000 5 C 2.524152 3.161092 2.756362 1.368334 0.000000 6 C 1.395996 2.791135 3.003126 2.405204 1.384249 7 H 1.081388 2.135299 3.038382 3.040446 2.929024 8 H 2.226102 1.086485 2.154564 3.736213 3.748910 9 H 3.340504 2.158231 1.081931 2.431138 2.779489 10 H 4.048432 3.595753 2.515295 1.078376 2.140795 11 H 3.449245 4.105237 3.532993 2.125216 1.094786 12 H 2.102126 3.616744 3.843764 3.334912 2.088432 13 H 2.989100 2.767323 2.341302 1.079021 2.137299 14 H 3.719330 2.153513 1.082957 2.254916 3.317140 15 H 2.395316 1.085299 2.132094 3.296414 3.777989 16 H 1.079427 2.553449 3.578212 4.021654 3.403815 6 7 8 9 10 6 C 0.000000 7 H 2.129424 0.000000 8 H 3.094360 2.627568 0.000000 9 H 3.142162 3.777409 2.544983 0.000000 10 H 3.365342 4.089702 4.468039 2.601523 0.000000 11 H 2.128176 3.974545 4.581907 3.257604 2.465529 12 H 1.104729 3.014026 3.645297 3.742169 4.174569 13 H 2.792493 2.630763 3.784687 3.041327 1.799055 14 H 3.823082 3.621752 3.050494 1.813308 2.331297 15 H 3.385573 1.975200 1.814923 3.104373 4.061703 16 H 2.111665 1.876266 2.245849 3.906163 5.021659 11 12 13 14 15 11 H 0.000000 12 H 2.338466 0.000000 13 H 3.050470 3.857487 0.000000 14 H 4.063086 4.750630 2.248737 0.000000 15 H 4.818016 4.305484 2.831911 2.486415 0.000000 16 H 4.186894 2.329639 4.053709 4.511472 2.923132 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 -0.262884 -1.549919 0.289896 2 6 0 -1.640423 -0.073605 -0.027196 3 6 0 -1.074553 1.123670 -0.410962 4 6 0 0.847166 1.245487 0.457969 5 6 0 1.507147 0.200245 -0.128745 6 6 0 0.961971 -1.071156 -0.178421 7 1 0 -0.539822 -1.322454 1.310174 8 1 0 -2.061953 -0.759905 -0.756411 9 1 0 -0.703712 1.289496 -1.413734 10 1 0 1.076557 2.269685 0.210394 11 1 0 2.367320 0.412777 -0.771775 12 1 0 1.447545 -1.732198 -0.918466 13 1 0 0.379018 1.139984 1.424401 14 1 0 -1.242123 2.035415 0.148892 15 1 0 -2.094383 -0.156837 0.955081 16 1 0 -0.658992 -2.424287 -0.203807 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3813913 3.8948328 2.3474758 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 143.7684535420 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999690 -0.002025 0.008001 -0.023487 Ang= -2.85 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) = 0.127602346947 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 1.0061 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 -0.021860850 -0.019008371 0.005273720 2 6 0.014404712 0.015232064 -0.002431106 3 6 -0.028111262 0.004910442 0.003198308 4 6 0.008016637 -0.026876345 0.008564316 5 6 0.001523462 0.009297414 -0.008896107 6 6 0.012271701 0.018157051 -0.019247362 7 1 0.005552047 0.006150582 0.006284701 8 1 -0.000414743 -0.001895817 -0.002255628 9 1 0.004019099 -0.002021997 -0.001941255 10 1 -0.004938332 0.000910798 0.000700754 11 1 -0.000007504 0.001174495 0.000251307 12 1 -0.000675950 0.002007262 0.001642906 13 1 0.001847825 -0.000838862 0.003663751 14 1 0.002879322 -0.003305976 -0.000735267 15 1 0.001544716 -0.002753005 -0.000227277 16 1 0.003949119 -0.001139734 0.006154238 ------------------------------------------------------------------- Cartesian Forces: Max 0.028111262 RMS 0.009457209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043775574 RMS 0.009882186 Search for a saddle point. Step number 24 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.37525 -0.00546 0.00749 0.00977 0.01587 Eigenvalues --- 0.01772 0.02316 0.02918 0.03719 0.04202 Eigenvalues --- 0.04612 0.04928 0.05460 0.07313 0.08595 Eigenvalues --- 0.09893 0.10239 0.10621 0.10939 0.11631 Eigenvalues --- 0.12744 0.13696 0.15326 0.16216 0.18550 Eigenvalues --- 0.24234 0.24447 0.24715 0.25098 0.25734 Eigenvalues --- 0.26428 0.26559 0.26893 0.27119 0.27887 Eigenvalues --- 0.37450 0.41003 0.41786 0.57893 0.85225 Eigenvalues --- 0.90332 0.99800 Eigenvectors required to have negative eigenvalues: R1 A1 A2 A22 D19 1 -0.55318 -0.36445 0.26516 -0.24463 -0.24007 D29 A3 D24 A24 D17 1 0.19938 0.16797 0.15306 0.14971 -0.13895 RFO step: Lambda0=6.062839543D-03 Lambda=-1.75665262D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.11410580 RMS(Int)= 0.00592349 Iteration 2 RMS(Cart)= 0.01006356 RMS(Int)= 0.00102486 Iteration 3 RMS(Cart)= 0.00004292 RMS(Int)= 0.00102455 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00102455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86247 -0.00954 0.00000 0.21344 0.21344 4.07591 R2 2.63805 -0.00922 0.00000 -0.02692 -0.02692 2.61113 R3 2.04353 0.00349 0.00000 0.00826 0.00826 2.05179 R4 2.03982 0.00053 0.00000 0.00330 0.00330 2.04312 R5 2.60546 0.01776 0.00000 -0.00234 -0.00234 2.60312 R6 2.05316 0.00051 0.00000 -0.00987 -0.00987 2.04329 R7 2.05092 0.00093 0.00000 -0.01057 -0.01057 2.04035 R8 2.04455 0.00041 0.00000 0.00880 0.00880 2.05335 R9 2.04649 0.00094 0.00000 0.00527 0.00527 2.05176 R10 2.58578 0.02872 0.00000 0.03419 0.03419 2.61997 R11 2.03784 0.00289 0.00000 0.00612 0.00612 2.04396 R12 2.03905 0.00415 0.00000 0.01276 0.01276 2.05181 R13 2.61585 0.00165 0.00000 0.02669 0.02669 2.64254 R14 2.06885 0.00029 0.00000 -0.00639 -0.00639 2.06246 R15 2.08763 0.00046 0.00000 -0.01233 -0.01233 2.07530 A1 1.86668 -0.03478 0.00000 0.03383 0.03347 1.90015 A2 1.39168 0.01451 0.00000 -0.04709 -0.04762 1.34406 A3 1.84087 0.01277 0.00000 -0.02410 -0.02433 1.81654 A4 2.05904 0.00150 0.00000 0.06379 0.06380 2.12284 A5 2.03347 0.00757 0.00000 0.01651 0.01654 2.05001 A6 2.10359 -0.00628 0.00000 -0.06622 -0.06740 2.03619 A7 1.97555 -0.01368 0.00000 -0.05029 -0.05000 1.92555 A8 1.48003 0.00658 0.00000 -0.05138 -0.05194 1.42809 A9 1.65701 0.00718 0.00000 -0.00703 -0.00642 1.65059 A10 2.11876 0.00109 0.00000 0.00535 0.00170 2.12045 A11 2.08310 -0.00054 0.00000 0.02722 0.02565 2.10876 A12 1.97875 0.00010 0.00000 0.02034 0.01863 1.99738 A13 2.13146 -0.00281 0.00000 -0.02403 -0.02712 2.10435 A14 2.12197 -0.00099 0.00000 -0.00278 -0.00586 2.11611 A15 1.98575 0.00227 0.00000 -0.01377 -0.01719 1.96856 A16 2.12288 -0.00245 0.00000 -0.00505 -0.00700 2.11588 A17 2.11602 0.00025 0.00000 -0.03697 -0.03893 2.07709 A18 1.97228 0.00097 0.00000 0.00147 -0.00076 1.97152 A19 2.12590 -0.01284 0.00000 -0.00484 -0.00489 2.12101 A20 2.07432 0.00687 0.00000 0.00264 0.00259 2.07691 A21 2.05632 0.00590 0.00000 0.00643 0.00638 2.06269 A22 2.27643 -0.04378 0.00000 -0.10515 -0.10508 2.17135 A23 1.98796 0.02162 0.00000 0.07135 0.07135 2.05931 A24 1.98289 0.02052 0.00000 0.03058 0.03073 2.01361 D1 -0.17307 -0.00658 0.00000 -0.06595 -0.06656 -0.23964 D2 1.95643 -0.00462 0.00000 -0.09118 -0.09058 1.86585 D3 -2.35317 -0.00461 0.00000 -0.07312 -0.07326 -2.42643 D4 1.85685 0.00041 0.00000 -0.01272 -0.01370 1.84315 D5 -2.29683 0.00237 0.00000 -0.03795 -0.03771 -2.33454 D6 -0.32324 0.00238 0.00000 -0.01989 -0.02039 -0.34364 D7 -2.34862 -0.00366 0.00000 -0.09042 -0.09052 -2.43913 D8 -0.21912 -0.00171 0.00000 -0.11564 -0.11453 -0.33364 D9 1.75447 -0.00169 0.00000 -0.09758 -0.09721 1.65726 D10 0.64578 -0.00122 0.00000 0.10802 0.10781 0.75359 D11 -2.18833 0.00004 0.00000 0.11066 0.11076 -2.07758 D12 -0.87601 -0.00059 0.00000 0.12765 0.12734 -0.74866 D13 2.57306 0.00067 0.00000 0.13028 0.13029 2.70336 D14 2.69878 -0.00553 0.00000 0.11184 0.11188 2.81067 D15 -0.13533 -0.00427 0.00000 0.11447 0.11483 -0.02050 D16 1.32965 0.00295 0.00000 0.00575 0.00557 1.33521 D17 -2.14594 -0.00225 0.00000 -0.14633 -0.14567 -2.29161 D18 -0.38760 0.00324 0.00000 0.10307 0.10294 -0.28466 D19 2.41999 -0.00196 0.00000 -0.04902 -0.04830 2.37170 D20 -3.02688 0.00173 0.00000 -0.02361 -0.02457 -3.05145 D21 -0.21928 -0.00347 0.00000 -0.17570 -0.17581 -0.39509 D22 -2.75971 -0.00379 0.00000 -0.18042 -0.17995 -2.93966 D23 0.13050 -0.00316 0.00000 -0.15985 -0.15939 -0.02889 D24 0.80837 -0.00055 0.00000 -0.06626 -0.06672 0.74165 D25 -2.58461 0.00008 0.00000 -0.04568 -0.04616 -2.63077 D26 0.01252 -0.00025 0.00000 0.00044 0.00022 0.01274 D27 2.84734 -0.00131 0.00000 0.00360 0.00384 2.85118 D28 -2.88016 -0.00105 0.00000 -0.01943 -0.01967 -2.89984 D29 -0.04534 -0.00211 0.00000 -0.01627 -0.01605 -0.06139 Item Value Threshold Converged? Maximum Force 0.043776 0.000450 NO RMS Force 0.009882 0.000300 NO Maximum Displacement 0.443248 0.001800 NO RMS Displacement 0.116850 0.001200 NO Predicted change in Energy=-8.246038D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.947157 1.064268 0.466799 2 6 0 1.199369 -1.030620 0.019619 3 6 0 0.048683 -1.542720 -0.538245 4 6 0 -1.562338 -0.396231 0.393948 5 6 0 -1.401146 0.833147 -0.226397 6 6 0 -0.186880 1.524742 -0.174416 7 1 0 0.897881 0.597991 1.446100 8 1 0 2.001426 -0.644676 -0.594288 9 1 0 -0.200932 -1.338106 -1.575786 10 1 0 -2.430605 -1.011874 0.201628 11 1 0 -2.154850 1.167937 -0.941248 12 1 0 -0.070247 2.327094 -0.915141 13 1 0 -1.151567 -0.542096 1.388379 14 1 0 -0.390982 -2.466288 -0.174158 15 1 0 1.494032 -1.298004 1.023335 16 1 0 1.892601 1.508438 0.187909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.156881 0.000000 3 C 2.934919 1.377510 0.000000 4 C 2.904467 2.858251 2.186049 0.000000 5 C 2.459362 3.208867 2.800713 1.386427 0.000000 6 C 1.381749 2.913625 3.097932 2.430032 1.398373 7 H 1.085759 2.185891 3.039968 2.854502 2.852730 8 H 2.271096 1.081263 2.150076 3.706582 3.727841 9 H 3.355840 2.144926 1.086585 2.573016 2.824129 10 H 3.973657 3.634582 2.641226 1.081615 2.155712 11 H 3.408194 4.124039 3.516480 2.140196 1.091406 12 H 2.130634 3.709440 3.889943 3.369947 2.116019 13 H 2.798992 2.763884 2.480670 1.085773 2.135670 14 H 3.829656 2.151257 1.085745 2.445395 3.451004 15 H 2.487797 1.079706 2.141833 3.248188 3.806007 16 H 1.081172 2.637368 3.638255 3.950547 3.387689 6 7 8 9 10 6 C 0.000000 7 H 2.159084 0.000000 8 H 3.109879 2.631581 0.000000 9 H 3.187465 3.753353 2.508897 0.000000 10 H 3.407364 3.901178 4.517876 2.870030 0.000000 11 H 2.142020 3.917070 4.547590 3.240476 2.476647 12 H 1.098202 3.082618 3.636784 3.726557 4.238770 13 H 2.764917 2.345926 3.725970 3.213038 1.806933 14 H 3.996245 3.698136 3.036181 1.809275 2.533099 15 H 3.496851 2.031975 1.816863 3.103215 4.019931 16 H 2.110873 1.844296 2.293377 3.949217 5.004225 11 12 13 14 15 11 H 0.000000 12 H 2.385350 0.000000 13 H 3.059077 3.835063 0.000000 14 H 4.111842 4.860909 2.592783 0.000000 15 H 4.822322 4.398408 2.775580 2.520348 0.000000 16 H 4.215779 2.395765 3.861707 4.598293 2.955151 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 0.311644 -1.502600 0.330565 2 6 0 -1.598108 -0.560501 -0.012118 3 6 0 -1.421542 0.732988 -0.451716 4 6 0 0.416528 1.393084 0.530414 5 6 0 1.364130 0.662981 -0.170428 6 6 0 1.300771 -0.731711 -0.249598 7 1 0 -0.047358 -1.305757 1.336171 8 1 0 -1.705746 -1.383041 -0.705640 9 1 0 -1.124648 0.932275 -1.477779 10 1 0 0.358038 2.469290 0.439588 11 1 0 2.043215 1.187257 -0.845073 12 1 0 1.910077 -1.186202 -1.042208 13 1 0 0.082841 1.030949 1.498099 14 1 0 -1.964212 1.559355 -0.002863 15 1 0 -1.972433 -0.761208 0.980537 16 1 0 0.179686 -2.508364 -0.043545 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4271019 3.6416623 2.3278158 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 142.9264890957 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986742 -0.001658 -0.006034 -0.162173 Ang= -18.68 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) = 0.124010305618 A.U. after 16 cycles NFock= 15 Conv=0.22D-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 -0.013545819 0.011004206 0.006438389 2 6 -0.004234336 -0.005611659 -0.011181629 3 6 0.006227414 -0.001729218 0.001983324 4 6 -0.004851008 0.014798020 0.003689264 5 6 -0.010812371 -0.022969186 0.002188002 6 6 0.020617230 0.000146176 -0.009236444 7 1 0.000886968 0.002426799 -0.000102122 8 1 -0.000534901 0.003135332 -0.000798376 9 1 -0.000833783 0.001074279 0.002512564 10 1 0.002238034 -0.000663829 -0.002056437 11 1 0.000197510 0.000489638 -0.000478451 12 1 0.000473453 0.001437988 0.002370432 13 1 0.005359782 -0.006334427 -0.004065930 14 1 -0.005450792 0.007072207 0.004403985 15 1 0.001445352 -0.002218453 0.000456967 16 1 0.002817269 -0.002057871 0.003876464 ------------------------------------------------------------------- Cartesian Forces: Max 0.022969186 RMS 0.006838339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030865430 RMS 0.007017875 Search for a saddle point. Step number 25 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.37683 -0.00245 0.00935 0.01232 0.01622 Eigenvalues --- 0.01928 0.02391 0.02934 0.03830 0.04181 Eigenvalues --- 0.04823 0.04912 0.05494 0.07163 0.08572 Eigenvalues --- 0.09890 0.10535 0.10646 0.11024 0.11869 Eigenvalues --- 0.12744 0.14228 0.15694 0.16479 0.18651 Eigenvalues --- 0.24257 0.24524 0.24716 0.25097 0.25747 Eigenvalues --- 0.26428 0.26560 0.26864 0.27135 0.27904 Eigenvalues --- 0.38325 0.41001 0.41779 0.57981 0.85158 Eigenvalues --- 0.90358 1.00045 Eigenvectors required to have negative eigenvalues: R1 A1 A2 A22 D19 1 0.55756 0.35480 -0.27310 0.24204 0.24145 D29 A3 D24 A24 R13 1 -0.19904 -0.16963 -0.15597 -0.15010 0.13607 RFO step: Lambda0=4.258280613D-04 Lambda=-1.13279169D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.839 Iteration 1 RMS(Cart)= 0.13663843 RMS(Int)= 0.01380460 Iteration 2 RMS(Cart)= 0.01874284 RMS(Int)= 0.00122607 Iteration 3 RMS(Cart)= 0.00032734 RMS(Int)= 0.00121038 Iteration 4 RMS(Cart)= 0.00000172 RMS(Int)= 0.00121038 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00121038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07591 -0.00152 0.00000 0.15461 0.15461 4.23052 R2 2.61113 -0.01169 0.00000 -0.04358 -0.04358 2.56754 R3 2.05179 -0.00117 0.00000 0.00466 0.00466 2.05645 R4 2.04312 0.00062 0.00000 -0.00176 -0.00176 2.04136 R5 2.60312 -0.00594 0.00000 0.00613 0.00613 2.60925 R6 2.04329 0.00118 0.00000 0.00238 0.00238 2.04568 R7 2.04035 0.00137 0.00000 0.00495 0.00495 2.04530 R8 2.05335 -0.00201 0.00000 -0.00212 -0.00212 2.05123 R9 2.05176 -0.00233 0.00000 -0.00822 -0.00822 2.04354 R10 2.61997 -0.00832 0.00000 -0.07271 -0.07271 2.54726 R11 2.04396 -0.00105 0.00000 -0.00106 -0.00106 2.04289 R12 2.05181 -0.00085 0.00000 0.00081 0.00081 2.05263 R13 2.64254 0.01412 0.00000 0.03125 0.03125 2.67379 R14 2.06246 0.00033 0.00000 0.01561 0.01561 2.07807 R15 2.07530 -0.00050 0.00000 -0.00419 -0.00419 2.07111 A1 1.90015 -0.03087 0.00000 -0.14970 -0.14837 1.75178 A2 1.34406 0.00817 0.00000 -0.01068 -0.01426 1.32980 A3 1.81654 0.01425 0.00000 0.06806 0.07092 1.88746 A4 2.12284 -0.00007 0.00000 -0.03177 -0.03718 2.08566 A5 2.05001 0.00650 0.00000 0.09082 0.09245 2.14246 A6 2.03619 -0.00276 0.00000 -0.02812 -0.02810 2.00809 A7 1.92555 -0.01972 0.00000 0.01095 0.01100 1.93655 A8 1.42809 0.00720 0.00000 -0.04459 -0.04450 1.38359 A9 1.65059 0.00791 0.00000 -0.00949 -0.00941 1.64117 A10 2.12045 0.00302 0.00000 0.01325 0.01307 2.13352 A11 2.10876 -0.00061 0.00000 -0.00061 -0.00077 2.10799 A12 1.99738 -0.00013 0.00000 0.00214 0.00149 1.99887 A13 2.10435 0.00037 0.00000 -0.02313 -0.02361 2.08073 A14 2.11611 0.00289 0.00000 0.00451 0.00403 2.12014 A15 1.96856 -0.00038 0.00000 -0.00462 -0.00517 1.96339 A16 2.11588 -0.00112 0.00000 0.00760 0.00628 2.12215 A17 2.07709 0.00739 0.00000 0.04114 0.03981 2.11690 A18 1.97152 -0.00116 0.00000 -0.00700 -0.00845 1.96307 A19 2.12101 -0.00330 0.00000 0.05762 0.05716 2.17817 A20 2.07691 0.00127 0.00000 0.00148 0.00109 2.07800 A21 2.06269 0.00163 0.00000 -0.04839 -0.04893 2.01376 A22 2.17135 -0.01551 0.00000 -0.02849 -0.02848 2.14287 A23 2.05931 0.00770 0.00000 0.04253 0.04249 2.10181 A24 2.01361 0.00725 0.00000 -0.01557 -0.01552 1.99809 D1 -0.23964 -0.00686 0.00000 -0.15704 -0.15886 -0.39850 D2 1.86585 -0.00218 0.00000 -0.15772 -0.15966 1.70619 D3 -2.42643 -0.00312 0.00000 -0.15545 -0.15710 -2.58353 D4 1.84315 -0.00256 0.00000 -0.18264 -0.18098 1.66217 D5 -2.33454 0.00212 0.00000 -0.18332 -0.18178 -2.51632 D6 -0.34364 0.00119 0.00000 -0.18105 -0.17922 -0.52285 D7 -2.43913 -0.00601 0.00000 -0.22315 -0.22305 -2.66218 D8 -0.33364 -0.00134 0.00000 -0.22383 -0.22385 -0.55749 D9 1.65726 -0.00227 0.00000 -0.22156 -0.22128 1.43598 D10 0.75359 -0.00678 0.00000 0.13007 0.13239 0.88598 D11 -2.07758 -0.00616 0.00000 0.13787 0.14034 -1.93723 D12 -0.74866 0.00167 0.00000 0.24147 0.24000 -0.50866 D13 2.70336 0.00229 0.00000 0.24927 0.24796 2.95132 D14 2.81067 -0.00758 0.00000 0.16403 0.16295 2.97362 D15 -0.02050 -0.00695 0.00000 0.17183 0.17091 0.15041 D16 1.33521 -0.00037 0.00000 0.06792 0.06779 1.40301 D17 -2.29161 0.00649 0.00000 0.01039 0.01042 -2.28119 D18 -0.28466 0.00196 0.00000 0.11095 0.11094 -0.17372 D19 2.37170 0.00882 0.00000 0.05343 0.05357 2.42527 D20 -3.05145 -0.00528 0.00000 0.06342 0.06333 -2.98812 D21 -0.39509 0.00158 0.00000 0.00590 0.00596 -0.38913 D22 -2.93966 0.00370 0.00000 -0.15978 -0.15995 -3.09961 D23 -0.02889 0.00190 0.00000 -0.11243 -0.11176 -0.14065 D24 0.74165 -0.00673 0.00000 -0.24552 -0.24620 0.49545 D25 -2.63077 -0.00853 0.00000 -0.19818 -0.19801 -2.82877 D26 0.01274 -0.00466 0.00000 0.04867 0.04814 0.06088 D27 2.85118 -0.00507 0.00000 0.05044 0.05016 2.90135 D28 -2.89984 -0.00284 0.00000 -0.00452 -0.00424 -2.90408 D29 -0.06139 -0.00324 0.00000 -0.00275 -0.00222 -0.06361 Item Value Threshold Converged? Maximum Force 0.030865 0.000450 NO RMS Force 0.007018 0.000300 NO Maximum Displacement 0.536913 0.001800 NO RMS Displacement 0.142745 0.001200 NO Predicted change in Energy=-9.745471D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.937744 1.126933 0.550687 2 6 0 1.178640 -1.012235 -0.063878 3 6 0 -0.002201 -1.516005 -0.572127 4 6 0 -1.572033 -0.365758 0.488704 5 6 0 -1.324917 0.729728 -0.256828 6 6 0 -0.127670 1.482531 -0.213819 7 1 0 0.774478 0.571933 1.472401 8 1 0 1.921598 -0.537312 -0.691828 9 1 0 -0.273747 -1.295097 -1.599595 10 1 0 -2.491683 -0.924733 0.386413 11 1 0 -2.012777 0.984607 -1.076066 12 1 0 -0.004622 2.187892 -1.043579 13 1 0 -1.109440 -0.501869 1.462008 14 1 0 -0.407135 -2.458821 -0.230738 15 1 0 1.544621 -1.328807 0.904252 16 1 0 1.900746 1.610013 0.472031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.238696 0.000000 3 C 3.021479 1.380756 0.000000 4 C 2.920779 2.879145 2.216484 0.000000 5 C 2.435054 3.056053 2.625321 1.347951 0.000000 6 C 1.358686 2.820068 3.022473 2.448652 1.414907 7 H 1.088228 2.243454 3.023708 2.711648 2.724443 8 H 2.298156 1.082525 2.161752 3.691685 3.512047 9 H 3.457984 2.132573 1.085463 2.628728 2.647244 10 H 3.999661 3.698876 2.732384 1.081051 2.124227 11 H 3.372263 3.898339 3.247989 2.113350 1.099667 12 H 2.134331 3.549751 3.733782 3.365382 2.118584 13 H 2.770283 2.797161 2.528271 1.086204 2.125478 14 H 3.908575 2.152937 1.081397 2.501099 3.318109 15 H 2.554205 1.082328 2.146484 3.288414 3.717515 16 H 1.080243 2.772150 3.805714 3.995515 3.422139 6 7 8 9 10 6 C 0.000000 7 H 2.118112 0.000000 8 H 2.916805 2.688903 0.000000 9 H 3.107560 3.744561 2.493555 0.000000 10 H 3.426916 3.753289 4.559577 3.000106 0.000000 11 H 2.131907 3.799181 4.235939 2.914680 2.452300 12 H 1.095982 3.090061 3.355709 3.537343 4.233058 13 H 2.776709 2.168480 3.718529 3.271239 1.801752 14 H 3.951284 3.671834 3.054145 1.801615 2.660760 15 H 3.456914 2.128080 1.821002 3.094648 4.089398 16 H 2.145020 1.829435 2.442541 4.178482 5.072050 11 12 13 14 15 11 H 0.000000 12 H 2.341290 0.000000 13 H 3.076922 3.838412 0.000000 14 H 3.892283 4.734413 2.681097 0.000000 15 H 4.682801 4.308290 2.835306 2.524774 0.000000 16 H 4.254809 2.502288 3.808060 4.730286 2.991705 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 0.802140 -1.362907 0.395760 2 6 0 -1.356583 -0.960005 -0.039378 3 6 0 -1.545042 0.350313 -0.431854 4 6 0 0.067982 1.455849 0.611574 5 6 0 0.996689 0.979277 -0.241277 6 6 0 1.386859 -0.377574 -0.334479 7 1 0 0.379954 -1.128528 1.370986 8 1 0 -1.152391 -1.751710 -0.748864 9 1 0 -1.328936 0.632514 -1.457471 10 1 0 -0.218053 2.498372 0.612590 11 1 0 1.375859 1.634596 -1.038806 12 1 0 1.970653 -0.621855 -1.229291 13 1 0 -0.123932 0.971675 1.564770 14 1 0 -2.311516 0.968807 0.014690 15 1 0 -1.694765 -1.301835 0.930270 16 1 0 0.990852 -2.411756 0.219049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2625214 3.7821524 2.4177792 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 143.3842621268 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990013 -0.001371 -0.014969 -0.140170 Ang= -16.21 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) = 0.118526704743 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 1.0056 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 -0.011914713 0.016507094 0.013474243 2 6 -0.013427245 -0.027414801 -0.015264027 3 6 0.040748589 -0.007253336 -0.002326853 4 6 -0.013655785 0.003655652 0.018706220 5 6 -0.020400670 0.004682864 -0.012295822 6 6 0.022248162 0.003780155 -0.011787032 7 1 0.004215498 0.001046516 0.001425260 8 1 -0.003368893 0.003914440 0.001341422 9 1 -0.004019218 0.002426403 0.002661990 10 1 0.002527344 -0.004664475 -0.003086832 11 1 -0.000095910 0.000111574 0.001088908 12 1 0.001173050 0.003984302 0.003684943 13 1 0.004143482 -0.006405600 -0.003134110 14 1 -0.008338226 0.007932087 0.007838018 15 1 0.000207305 0.000495929 -0.001192770 16 1 -0.000042771 -0.002798805 -0.001133556 ------------------------------------------------------------------- Cartesian Forces: Max 0.040748589 RMS 0.010885330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028421902 RMS 0.008328223 Search for a saddle point. Step number 26 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.38240 -0.00204 0.00896 0.01265 0.01618 Eigenvalues --- 0.01918 0.02381 0.02925 0.03804 0.04148 Eigenvalues --- 0.04817 0.05150 0.05425 0.07084 0.08385 Eigenvalues --- 0.09820 0.10534 0.10671 0.11040 0.11800 Eigenvalues --- 0.12706 0.13899 0.15750 0.16586 0.18734 Eigenvalues --- 0.24250 0.24577 0.24727 0.25095 0.25745 Eigenvalues --- 0.26427 0.26559 0.26851 0.27136 0.27895 Eigenvalues --- 0.38386 0.40919 0.41655 0.57861 0.85168 Eigenvalues --- 0.91027 0.99413 Eigenvectors required to have negative eigenvalues: R1 A1 A2 D19 A22 1 0.57242 0.33106 -0.26499 0.24542 0.23583 D29 D24 A3 D13 A24 1 -0.19471 -0.19217 -0.16754 0.15224 -0.15075 RFO step: Lambda0=4.819657764D-03 Lambda=-1.47506015D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.979 Iteration 1 RMS(Cart)= 0.14116503 RMS(Int)= 0.02841030 Iteration 2 RMS(Cart)= 0.06903096 RMS(Int)= 0.00236589 Iteration 3 RMS(Cart)= 0.00159525 RMS(Int)= 0.00210574 Iteration 4 RMS(Cart)= 0.00000140 RMS(Int)= 0.00210574 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00210574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23052 0.02219 0.00000 -0.03698 -0.03698 4.19354 R2 2.56754 0.00837 0.00000 0.01960 0.01960 2.58714 R3 2.05645 0.00004 0.00000 0.02314 0.02314 2.07959 R4 2.04136 -0.00121 0.00000 0.00180 0.00180 2.04316 R5 2.60925 -0.02842 0.00000 0.00460 0.00460 2.61385 R6 2.04568 -0.00137 0.00000 -0.00519 -0.00519 2.04048 R7 2.04530 -0.00114 0.00000 0.01143 0.01143 2.05673 R8 2.05123 -0.00102 0.00000 -0.00659 -0.00659 2.04464 R9 2.04354 -0.00132 0.00000 -0.00935 -0.00935 2.03419 R10 2.54726 0.01421 0.00000 0.12299 0.12299 2.67025 R11 2.04289 0.00055 0.00000 -0.01438 -0.01438 2.02851 R12 2.05263 -0.00024 0.00000 -0.00494 -0.00494 2.04768 R13 2.67379 0.02461 0.00000 -0.00708 -0.00708 2.66671 R14 2.07807 -0.00073 0.00000 -0.01324 -0.01324 2.06483 R15 2.07111 -0.00009 0.00000 -0.01075 -0.01075 2.06036 A1 1.75178 0.02778 0.00000 -0.03526 -0.03518 1.71660 A2 1.32980 -0.00478 0.00000 0.09209 0.09196 1.42176 A3 1.88746 -0.01686 0.00000 0.01839 0.01836 1.90582 A4 2.08566 0.00735 0.00000 -0.01534 -0.01529 2.07037 A5 2.14246 -0.00792 0.00000 0.07018 0.06971 2.21218 A6 2.00809 -0.00132 0.00000 -0.08445 -0.08687 1.92122 A7 1.93655 0.00569 0.00000 0.04590 0.04468 1.98123 A8 1.38359 -0.00304 0.00000 0.07945 0.07623 1.45982 A9 1.64117 -0.00397 0.00000 -0.04833 -0.04785 1.59333 A10 2.13352 0.00132 0.00000 0.03796 0.03359 2.16711 A11 2.10799 -0.00105 0.00000 -0.03270 -0.03221 2.07578 A12 1.99887 0.00005 0.00000 -0.02915 -0.02859 1.97029 A13 2.08073 0.00352 0.00000 0.00949 0.00517 2.08590 A14 2.12014 0.00355 0.00000 0.01347 0.00916 2.12930 A15 1.96339 -0.00154 0.00000 0.05737 0.05280 2.01618 A16 2.12215 0.00152 0.00000 0.00717 0.00138 2.12354 A17 2.11690 0.00515 0.00000 -0.00221 -0.00800 2.10890 A18 1.96307 -0.00182 0.00000 0.07184 0.06590 2.02897 A19 2.17817 0.00182 0.00000 -0.03639 -0.03664 2.14153 A20 2.07800 -0.00118 0.00000 0.00370 0.00343 2.08143 A21 2.01376 -0.00044 0.00000 0.03929 0.03907 2.05283 A22 2.14287 0.01876 0.00000 -0.07493 -0.08027 2.06260 A23 2.10181 -0.01128 0.00000 0.05717 0.05182 2.15363 A24 1.99809 -0.00501 0.00000 0.06941 0.06406 2.06215 D1 -0.39850 -0.00273 0.00000 -0.24793 -0.24898 -0.64748 D2 1.70619 -0.00229 0.00000 -0.18054 -0.17910 1.52709 D3 -2.58353 -0.00151 0.00000 -0.20233 -0.20228 -2.78581 D4 1.66217 -0.00053 0.00000 -0.25036 -0.25232 1.40985 D5 -2.51632 -0.00009 0.00000 -0.18297 -0.18244 -2.69876 D6 -0.52285 0.00068 0.00000 -0.20476 -0.20562 -0.72848 D7 -2.66218 -0.00092 0.00000 -0.31900 -0.31958 -2.98176 D8 -0.55749 -0.00048 0.00000 -0.25161 -0.24969 -0.80718 D9 1.43598 0.00029 0.00000 -0.27340 -0.27288 1.16310 D10 0.88598 0.01134 0.00000 0.28870 0.28858 1.17455 D11 -1.93723 0.00290 0.00000 0.07789 0.07758 -1.85966 D12 -0.50866 0.00116 0.00000 0.20302 0.20338 -0.30529 D13 2.95132 -0.00728 0.00000 -0.00779 -0.00762 2.94369 D14 2.97362 0.00795 0.00000 0.32367 0.32372 -2.98585 D15 0.15041 -0.00050 0.00000 0.11286 0.11273 0.26313 D16 1.40301 -0.00242 0.00000 0.04260 0.04296 1.44597 D17 -2.28119 0.00877 0.00000 0.22883 0.23006 -2.05112 D18 -0.17372 -0.00275 0.00000 -0.09997 -0.10104 -0.27476 D19 2.42527 0.00844 0.00000 0.08627 0.08606 2.51133 D20 -2.98812 -0.00396 0.00000 -0.00575 -0.00634 -2.99446 D21 -0.38913 0.00723 0.00000 0.18049 0.18077 -0.20837 D22 -3.09961 0.00480 0.00000 0.02593 0.02665 -3.07296 D23 -0.14065 0.00611 0.00000 0.07523 0.07562 -0.06503 D24 0.49545 -0.00759 0.00000 -0.19537 -0.19576 0.29969 D25 -2.82877 -0.00628 0.00000 -0.14607 -0.14678 -2.97556 D26 0.06088 -0.00300 0.00000 -0.01817 -0.01809 0.04279 D27 2.90135 0.00361 0.00000 0.18108 0.18137 3.08271 D28 -2.90408 -0.00419 0.00000 -0.06285 -0.06313 -2.96721 D29 -0.06361 0.00242 0.00000 0.13640 0.13632 0.07271 Item Value Threshold Converged? Maximum Force 0.028422 0.000450 NO RMS Force 0.008328 0.000300 NO Maximum Displacement 0.600724 0.001800 NO RMS Displacement 0.174991 0.001200 NO Predicted change in Energy=-1.172419D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852462 1.050312 0.591262 2 6 0 1.243083 -0.987382 -0.195980 3 6 0 0.109301 -1.623059 -0.668914 4 6 0 -1.665581 -0.221410 0.649593 5 6 0 -1.344433 0.777162 -0.297185 6 6 0 -0.096607 1.435883 -0.316988 7 1 0 0.535155 0.471379 1.471712 8 1 0 1.958762 -0.477522 -0.823486 9 1 0 -0.238143 -1.416468 -1.672545 10 1 0 -2.595876 -0.755631 0.611716 11 1 0 -2.032263 0.970141 -1.123958 12 1 0 0.093028 2.154703 -1.114534 13 1 0 -1.086226 -0.331699 1.558629 14 1 0 -0.260101 -2.533144 -0.228425 15 1 0 1.664048 -1.301647 0.757220 16 1 0 1.794992 1.541384 0.789921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.219128 0.000000 3 C 3.047498 1.383190 0.000000 4 C 2.821563 3.124425 2.617878 0.000000 5 C 2.385434 3.133544 2.830651 1.413036 0.000000 6 C 1.369056 2.771574 3.085997 2.478422 1.411161 7 H 1.100472 2.326015 3.024947 2.449300 2.599105 8 H 2.357899 1.079776 2.180976 3.920640 3.572439 9 H 3.521256 2.135039 1.081976 2.976251 2.815583 10 H 3.892670 3.929846 3.116156 1.073441 2.177536 11 H 3.357089 3.926950 3.393825 2.167887 1.092660 12 H 2.169368 3.469736 3.803988 3.442493 2.152202 13 H 2.569876 2.989023 2.838810 1.083588 2.177220 14 H 3.840682 2.156385 1.076449 2.844364 3.484054 15 H 2.493577 1.088377 2.134105 3.502131 3.805808 16 H 1.081194 2.769704 3.870847 3.886219 3.409080 6 7 8 9 10 6 C 0.000000 7 H 2.128106 0.000000 8 H 2.853454 2.862692 0.000000 9 H 3.161245 3.748108 2.535530 0.000000 10 H 3.451314 3.471095 4.783500 3.348651 0.000000 11 H 2.148227 3.684820 4.256089 3.035741 2.511675 12 H 1.090295 3.117326 3.239488 3.629644 4.322058 13 H 2.760730 1.811454 3.868810 3.512330 1.831777 14 H 3.973380 3.542606 3.082699 1.825632 3.053070 15 H 3.427521 2.220028 1.806840 3.087924 4.297238 16 H 2.194203 1.787999 2.589572 4.352731 4.958604 11 12 13 14 15 11 H 0.000000 12 H 2.433133 0.000000 13 H 3.128266 3.836487 0.000000 14 H 4.026854 4.783910 2.953372 0.000000 15 H 4.728908 4.232957 3.024411 2.488057 0.000000 16 H 4.317075 2.626745 3.521473 4.675704 2.846233 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 0.197404 -1.454144 0.487617 2 6 0 -1.666938 -0.354889 -0.002685 3 6 0 -1.448482 0.950375 -0.404902 4 6 0 0.916034 1.268080 0.672785 5 6 0 1.336838 0.445891 -0.396607 6 6 0 1.002985 -0.922466 -0.483297 7 1 0 0.078416 -0.904235 1.433387 8 1 0 -1.832061 -1.178807 -0.680778 9 1 0 -1.183168 1.153699 -1.433951 10 1 0 1.126724 2.320479 0.691251 11 1 0 1.836726 0.900700 -1.255192 12 1 0 1.319719 -1.474156 -1.368769 13 1 0 0.558644 0.834504 1.599309 14 1 0 -1.830758 1.789837 0.149996 15 1 0 -2.066607 -0.539243 0.992726 16 1 0 -0.034679 -2.499862 0.634559 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2276337 3.3843422 2.3623625 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 141.7643653384 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975266 0.017162 -0.037762 0.217107 Ang= 25.54 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) = 0.118015446622 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 1.0056 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 -0.019104556 0.031749241 0.010554071 2 6 -0.020446354 -0.051162313 -0.016780664 3 6 0.053451013 0.011771401 0.002285975 4 6 0.005414232 0.056855273 -0.040462941 5 6 -0.044649285 -0.061741496 0.035867948 6 6 0.037958389 0.006062164 0.015104337 7 1 0.004688045 -0.000564821 -0.003112724 8 1 -0.007002288 0.007210211 0.000002565 9 1 -0.005167771 0.000988563 0.003975971 10 1 0.002180225 -0.001818194 -0.001336986 11 1 -0.000440064 -0.000784180 0.002550693 12 1 0.002218453 -0.000492221 0.002128883 13 1 0.000235166 -0.005456241 -0.005107701 14 1 -0.009279159 0.008807023 0.006156047 15 1 -0.000756507 0.002784272 -0.001103788 16 1 0.000700461 -0.004208683 -0.010721685 ------------------------------------------------------------------- Cartesian Forces: Max 0.061741496 RMS 0.021458703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068247106 RMS 0.013289059 Search for a saddle point. Step number 27 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.37319 -0.00596 0.01143 0.01541 0.01703 Eigenvalues --- 0.02156 0.02417 0.02962 0.03689 0.04172 Eigenvalues --- 0.04868 0.04926 0.05504 0.07184 0.08469 Eigenvalues --- 0.09870 0.10667 0.10809 0.11202 0.11740 Eigenvalues --- 0.12705 0.13386 0.15556 0.16219 0.18535 Eigenvalues --- 0.24251 0.24647 0.24827 0.25106 0.25725 Eigenvalues --- 0.26431 0.26560 0.26872 0.27112 0.27896 Eigenvalues --- 0.39052 0.41588 0.42017 0.58841 0.85373 Eigenvalues --- 0.91058 1.00362 Eigenvectors required to have negative eigenvalues: R1 A1 D19 A2 A22 1 0.57073 0.32005 0.25819 -0.25544 0.22584 D24 D29 A3 D17 D13 1 -0.22093 -0.17992 -0.17305 0.16698 0.15519 RFO step: Lambda0=8.642308715D-03 Lambda=-2.58501934D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.640 Iteration 1 RMS(Cart)= 0.11500352 RMS(Int)= 0.00592391 Iteration 2 RMS(Cart)= 0.00928600 RMS(Int)= 0.00198859 Iteration 3 RMS(Cart)= 0.00005446 RMS(Int)= 0.00198825 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00198825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19354 0.02184 0.00000 -0.04689 -0.04689 4.14665 R2 2.58714 -0.00990 0.00000 -0.04745 -0.04745 2.53969 R3 2.07959 -0.00354 0.00000 -0.01134 -0.01134 2.06825 R4 2.04316 -0.00327 0.00000 0.00962 0.00962 2.05278 R5 2.61385 -0.04613 0.00000 -0.01297 -0.01297 2.60088 R6 2.04048 -0.00124 0.00000 0.00734 0.00734 2.04782 R7 2.05673 -0.00206 0.00000 -0.00323 -0.00323 2.05350 R8 2.04464 -0.00184 0.00000 0.00107 0.00107 2.04571 R9 2.03419 -0.00174 0.00000 -0.00340 -0.00340 2.03079 R10 2.67025 -0.06825 0.00000 -0.13253 -0.13253 2.53772 R11 2.02851 -0.00094 0.00000 0.00996 0.00996 2.03847 R12 2.04768 -0.00360 0.00000 0.00436 0.00436 2.05204 R13 2.66671 0.03887 0.00000 0.03076 0.03076 2.69747 R14 2.06483 -0.00179 0.00000 0.00608 0.00608 2.07091 R15 2.06036 -0.00150 0.00000 -0.00648 -0.00648 2.05388 A1 1.71660 0.01673 0.00000 -0.09061 -0.09604 1.62056 A2 1.42176 -0.00627 0.00000 0.16140 0.16302 1.58478 A3 1.90582 -0.01136 0.00000 -0.03807 -0.04641 1.85941 A4 2.07037 0.00704 0.00000 0.10960 0.11439 2.18476 A5 2.21218 -0.00852 0.00000 -0.05527 -0.06247 2.14971 A6 1.92122 0.00212 0.00000 -0.04145 -0.04005 1.88117 A7 1.98123 -0.00531 0.00000 -0.00932 -0.00899 1.97224 A8 1.45982 -0.00089 0.00000 0.06313 0.06361 1.52342 A9 1.59333 -0.00073 0.00000 0.01659 0.01671 1.61003 A10 2.16711 0.00032 0.00000 -0.05194 -0.05258 2.11452 A11 2.07578 0.00178 0.00000 0.00875 0.00828 2.08406 A12 1.97029 0.00080 0.00000 0.01758 0.01610 1.98639 A13 2.08590 0.00460 0.00000 0.00460 0.00456 2.09046 A14 2.12930 0.00250 0.00000 0.01332 0.01327 2.14258 A15 2.01618 -0.00340 0.00000 -0.01336 -0.01341 2.00277 A16 2.12354 -0.00061 0.00000 0.01202 0.01183 2.13536 A17 2.10890 0.00378 0.00000 0.03280 0.03260 2.14150 A18 2.02897 -0.00157 0.00000 -0.03842 -0.03862 1.99035 A19 2.14153 0.01321 0.00000 0.00841 0.00830 2.14982 A20 2.08143 -0.00856 0.00000 0.01101 0.01091 2.09234 A21 2.05283 -0.00448 0.00000 -0.01629 -0.01641 2.03641 A22 2.06260 0.03309 0.00000 -0.01994 -0.02002 2.04258 A23 2.15363 -0.01905 0.00000 0.02199 0.02191 2.17554 A24 2.06215 -0.01384 0.00000 0.00021 0.00012 2.06226 D1 -0.64748 -0.00422 0.00000 -0.16876 -0.16566 -0.81314 D2 1.52709 -0.00515 0.00000 -0.19906 -0.19601 1.33109 D3 -2.78581 -0.00424 0.00000 -0.18464 -0.18110 -2.96691 D4 1.40985 0.00084 0.00000 -0.03517 -0.03643 1.37342 D5 -2.69876 -0.00009 0.00000 -0.06548 -0.06678 -2.76554 D6 -0.72848 0.00082 0.00000 -0.05105 -0.05188 -0.78035 D7 -2.98176 0.00157 0.00000 -0.02632 -0.02855 -3.01032 D8 -0.80718 0.00065 0.00000 -0.05662 -0.05890 -0.86609 D9 1.16310 0.00156 0.00000 -0.04220 -0.04400 1.11910 D10 1.17455 0.00267 0.00000 0.13617 0.13300 1.30755 D11 -1.85966 0.00114 0.00000 0.11113 0.10784 -1.75182 D12 -0.30529 0.00021 0.00000 -0.01064 -0.01022 -0.31551 D13 2.94369 -0.00131 0.00000 -0.03567 -0.03538 2.90831 D14 -2.98585 -0.00243 0.00000 -0.03970 -0.03675 -3.02260 D15 0.26313 -0.00395 0.00000 -0.06473 -0.06192 0.20122 D16 1.44597 -0.00379 0.00000 0.04359 0.04335 1.48932 D17 -2.05112 0.00779 0.00000 0.05600 0.05578 -1.99535 D18 -0.27476 0.00120 0.00000 -0.00486 -0.00450 -0.27926 D19 2.51133 0.01278 0.00000 0.00755 0.00793 2.51926 D20 -2.99446 -0.00735 0.00000 0.06387 0.06373 -2.93073 D21 -0.20837 0.00423 0.00000 0.07629 0.07615 -0.13221 D22 -3.07296 0.00215 0.00000 -0.08114 -0.08123 3.12900 D23 -0.06503 0.00326 0.00000 -0.05421 -0.05409 -0.11912 D24 0.29969 -0.00599 0.00000 -0.10963 -0.10975 0.18994 D25 -2.97556 -0.00488 0.00000 -0.08271 -0.08262 -3.05818 D26 0.04279 -0.00178 0.00000 0.03648 0.03648 0.07926 D27 3.08271 -0.00087 0.00000 0.06164 0.06143 -3.13904 D28 -2.96721 -0.00255 0.00000 0.00804 0.00824 -2.95897 D29 0.07271 -0.00164 0.00000 0.03319 0.03320 0.10591 Item Value Threshold Converged? Maximum Force 0.068247 0.000450 NO RMS Force 0.013289 0.000300 NO Maximum Displacement 0.268677 0.001800 NO RMS Displacement 0.116229 0.001200 NO Predicted change in Energy=-1.154590D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.800403 0.999888 0.680087 2 6 0 1.262652 -0.930008 -0.256307 3 6 0 0.139833 -1.608513 -0.672458 4 6 0 -1.728460 -0.143904 0.661877 5 6 0 -1.329498 0.702783 -0.301108 6 6 0 -0.054853 1.345314 -0.297365 7 1 0 0.523024 0.498427 1.612536 8 1 0 1.879694 -0.382793 -0.959253 9 1 0 -0.286189 -1.397468 -1.645015 10 1 0 -2.699562 -0.613453 0.651581 11 1 0 -1.952592 0.850981 -1.190342 12 1 0 0.182919 2.017882 -1.117362 13 1 0 -1.186544 -0.268916 1.594542 14 1 0 -0.170177 -2.541391 -0.238291 15 1 0 1.800152 -1.276096 0.622422 16 1 0 1.750800 1.500266 0.842496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.194313 0.000000 3 C 3.011559 1.376326 0.000000 4 C 2.775562 3.226108 2.723243 0.000000 5 C 2.363788 3.063863 2.763860 1.342904 0.000000 6 C 1.343948 2.629562 2.983905 2.436981 1.427438 7 H 1.094470 2.465776 3.131650 2.526959 2.671261 8 H 2.400857 1.083660 2.147500 3.962816 3.451166 9 H 3.511994 2.132120 1.082544 2.995550 2.702894 10 H 3.854016 4.077206 3.287155 1.078713 2.125363 11 H 3.331616 3.792379 3.270407 2.114414 1.095877 12 H 2.156020 3.255349 3.653839 3.390042 2.164062 13 H 2.528646 3.140262 2.948404 1.085894 2.134977 14 H 3.784984 2.156358 1.074649 2.997748 3.445669 15 H 2.486549 1.086668 2.131636 3.706011 3.816226 16 H 1.086282 2.711436 3.815075 3.852424 3.381131 6 7 8 9 10 6 C 0.000000 7 H 2.167691 0.000000 8 H 2.677111 3.038290 0.000000 9 H 3.064723 3.854982 2.488149 0.000000 10 H 3.425165 3.541860 4.859792 3.422485 0.000000 11 H 2.154806 3.756208 4.032620 2.835340 2.468848 12 H 1.086867 3.142731 2.944026 3.487564 4.285065 13 H 2.732357 1.873969 3.992074 3.546689 1.815794 14 H 3.888864 3.625822 3.062891 1.816835 3.302515 15 H 3.340485 2.400066 1.818244 3.083637 4.548338 16 H 2.140953 1.761839 2.609372 4.328267 4.930516 11 12 13 14 15 11 H 0.000000 12 H 2.434624 0.000000 13 H 3.097835 3.802539 0.000000 14 H 3.948619 4.656653 3.091347 0.000000 15 H 4.679066 4.061106 3.298452 2.494794 0.000000 16 H 4.274239 2.562659 3.510494 4.603612 2.785507 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 -0.040647 -1.430817 0.517248 2 6 0 -1.690038 -0.073152 0.015987 3 6 0 -1.264530 1.198426 -0.294340 4 6 0 1.286713 1.003781 0.638037 5 6 0 1.320504 0.234973 -0.462500 6 6 0 0.689546 -1.042959 -0.542270 7 1 0 0.028007 -1.001341 1.521589 8 1 0 -1.965405 -0.777264 -0.760363 9 1 0 -0.953059 1.429397 -1.305053 10 1 0 1.778036 1.962835 0.687424 11 1 0 1.764044 0.623233 -1.386336 12 1 0 0.770598 -1.597778 -1.473337 13 1 0 0.927921 0.640702 1.596477 14 1 0 -1.501576 2.054712 0.310187 15 1 0 -2.184036 -0.253292 0.966967 16 1 0 -0.473817 -2.422717 0.609481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3177876 3.4028503 2.4215848 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 142.4081158804 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994622 -0.013253 -0.029778 0.098307 Ang= -11.89 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) = 0.113400114419 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.0054 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 0.010977817 0.035249077 0.023255329 2 6 -0.012681630 -0.055807548 -0.022273903 3 6 0.047772684 0.007567079 -0.003029347 4 6 -0.012535839 0.008916313 0.005375946 5 6 -0.028526529 -0.010720312 -0.009634705 6 6 0.010823746 0.009686782 0.005045121 7 1 -0.001003810 -0.004432503 -0.007284873 8 1 -0.005189228 0.007928774 0.004221151 9 1 -0.004920820 0.000964136 0.004390874 10 1 0.001688760 -0.004167042 -0.000970508 11 1 -0.000573445 0.001522177 0.000832081 12 1 0.002619178 -0.000295145 0.000757269 13 1 -0.000057388 -0.005114464 -0.002795652 14 1 -0.009221762 0.007668147 0.007894121 15 1 -0.001955999 0.005481289 0.001067027 16 1 0.002784264 -0.004446761 -0.006849932 ------------------------------------------------------------------- Cartesian Forces: Max 0.055807548 RMS 0.014545040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040045948 RMS 0.011394180 Search for a saddle point. Step number 28 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.34521 -0.00125 0.01126 0.01366 0.01665 Eigenvalues --- 0.02379 0.02856 0.03210 0.03693 0.04222 Eigenvalues --- 0.04802 0.04928 0.05687 0.07267 0.08361 Eigenvalues --- 0.09902 0.10690 0.10834 0.11211 0.11805 Eigenvalues --- 0.12707 0.13382 0.15499 0.16190 0.18568 Eigenvalues --- 0.24269 0.24673 0.25039 0.25190 0.25726 Eigenvalues --- 0.26431 0.26562 0.26917 0.27110 0.27931 Eigenvalues --- 0.39409 0.41639 0.43734 0.59557 0.85491 Eigenvalues --- 0.92995 1.01003 Eigenvectors required to have negative eigenvalues: R1 A1 D24 D19 A2 1 -0.56524 -0.28627 0.27188 -0.26426 0.21369 A22 D17 D29 A3 D25 1 -0.21295 -0.19040 0.17468 0.17126 0.16746 RFO step: Lambda0=1.155142471D-02 Lambda=-1.13422162D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16530982 RMS(Int)= 0.01044523 Iteration 2 RMS(Cart)= 0.01857897 RMS(Int)= 0.00084164 Iteration 3 RMS(Cart)= 0.00023086 RMS(Int)= 0.00082847 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00082847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14665 0.02925 0.00000 0.01528 0.01528 4.16193 R2 2.53969 0.01787 0.00000 0.00912 0.00912 2.54882 R3 2.06825 -0.00392 0.00000 -0.00393 -0.00393 2.06432 R4 2.05278 -0.00064 0.00000 -0.00455 -0.00455 2.04822 R5 2.60088 -0.03822 0.00000 -0.00245 -0.00245 2.59843 R6 2.04782 -0.00169 0.00000 -0.00398 -0.00398 2.04384 R7 2.05350 -0.00185 0.00000 -0.00156 -0.00156 2.05195 R8 2.04571 -0.00182 0.00000 0.00526 0.00526 2.05097 R9 2.03079 -0.00081 0.00000 0.00547 0.00547 2.03626 R10 2.53772 0.00462 0.00000 0.01343 0.01343 2.55115 R11 2.03847 0.00030 0.00000 0.00353 0.00353 2.04200 R12 2.05204 -0.00184 0.00000 -0.00202 -0.00202 2.05002 R13 2.69747 0.04005 0.00000 -0.00861 -0.00861 2.68886 R14 2.07091 -0.00014 0.00000 0.00020 0.00020 2.07111 R15 2.05388 -0.00018 0.00000 0.00586 0.00586 2.05974 A1 1.62056 0.02847 0.00000 0.09209 0.09138 1.71194 A2 1.58478 -0.01281 0.00000 -0.12005 -0.11918 1.46561 A3 1.85941 -0.01800 0.00000 0.01752 0.01693 1.87634 A4 2.18476 -0.00043 0.00000 -0.02489 -0.02203 2.16273 A5 2.14971 -0.00593 0.00000 -0.00896 -0.01154 2.13817 A6 1.88117 0.00565 0.00000 0.03106 0.03089 1.91205 A7 1.97224 0.00167 0.00000 -0.02397 -0.02364 1.94860 A8 1.52342 -0.00493 0.00000 -0.05399 -0.05373 1.46969 A9 1.61003 -0.00587 0.00000 0.01799 0.01810 1.62814 A10 2.11452 0.00277 0.00000 0.02547 0.02391 2.13843 A11 2.08406 0.00145 0.00000 0.00001 -0.00030 2.08376 A12 1.98639 -0.00024 0.00000 0.00265 0.00243 1.98881 A13 2.09046 0.00466 0.00000 -0.00184 -0.00237 2.08809 A14 2.14258 0.00165 0.00000 -0.00160 -0.00212 2.14046 A15 2.00277 -0.00282 0.00000 -0.01432 -0.01488 1.98789 A16 2.13536 0.00069 0.00000 -0.01176 -0.01300 2.12236 A17 2.14150 0.00308 0.00000 -0.00254 -0.00378 2.13772 A18 1.99035 -0.00241 0.00000 -0.00112 -0.00242 1.98793 A19 2.14982 0.01594 0.00000 0.00465 0.00357 2.15339 A20 2.09234 -0.00771 0.00000 -0.01168 -0.01274 2.07960 A21 2.03641 -0.00805 0.00000 -0.00073 -0.00184 2.03457 A22 2.04258 0.03834 0.00000 0.03523 0.03450 2.07707 A23 2.17554 -0.02179 0.00000 -0.02945 -0.03014 2.14540 A24 2.06226 -0.01632 0.00000 -0.01083 -0.01162 2.05064 D1 -0.81314 -0.00138 0.00000 0.23427 0.23554 -0.57760 D2 1.33109 -0.00029 0.00000 0.23164 0.23390 1.56499 D3 -2.96691 -0.00043 0.00000 0.23249 0.23417 -2.73274 D4 1.37342 -0.00123 0.00000 0.20562 0.20418 1.57760 D5 -2.76554 -0.00014 0.00000 0.20300 0.20254 -2.56300 D6 -0.78035 -0.00028 0.00000 0.20384 0.20281 -0.57754 D7 -3.01032 -0.00147 0.00000 0.20203 0.20080 -2.80951 D8 -0.86609 -0.00037 0.00000 0.19940 0.19916 -0.66692 D9 1.11910 -0.00052 0.00000 0.20024 0.19943 1.31853 D10 1.30755 0.00558 0.00000 -0.21484 -0.21473 1.09282 D11 -1.75182 0.00281 0.00000 -0.14072 -0.14102 -1.89284 D12 -0.31551 0.00116 0.00000 -0.13068 -0.13021 -0.44572 D13 2.90831 -0.00161 0.00000 -0.05656 -0.05650 2.85181 D14 -3.02260 0.00208 0.00000 -0.12930 -0.12927 3.13132 D15 0.20122 -0.00069 0.00000 -0.05518 -0.05556 0.14566 D16 1.48932 -0.00277 0.00000 -0.09919 -0.09953 1.38979 D17 -1.99535 0.00895 0.00000 -0.16423 -0.16445 -2.15979 D18 -0.27926 0.00090 0.00000 -0.02666 -0.02633 -0.30559 D19 2.51926 0.01262 0.00000 -0.09170 -0.09125 2.42800 D20 -2.93073 -0.00832 0.00000 -0.09296 -0.09313 -3.02386 D21 -0.13221 0.00340 0.00000 -0.15800 -0.15805 -0.29027 D22 3.12900 0.00316 0.00000 0.11533 0.11530 -3.03889 D23 -0.11912 0.00469 0.00000 0.02582 0.02615 -0.09297 D24 0.18994 -0.00514 0.00000 0.21221 0.21189 0.40183 D25 -3.05818 -0.00361 0.00000 0.12271 0.12274 -2.93544 D26 0.07926 -0.00108 0.00000 -0.04348 -0.04330 0.03597 D27 -3.13904 0.00102 0.00000 -0.11372 -0.11408 3.03006 D28 -2.95897 -0.00252 0.00000 0.04400 0.04437 -2.91461 D29 0.10591 -0.00042 0.00000 -0.02624 -0.02642 0.07949 Item Value Threshold Converged? Maximum Force 0.040046 0.000450 NO RMS Force 0.011394 0.000300 NO Maximum Displacement 0.465015 0.001800 NO RMS Displacement 0.166248 0.001200 NO Predicted change in Energy=-1.599591D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.867474 1.066909 0.595664 2 6 0 1.203623 -0.979954 -0.144549 3 6 0 0.045326 -1.540832 -0.628769 4 6 0 -1.611179 -0.278934 0.582774 5 6 0 -1.328266 0.721316 -0.278616 6 6 0 -0.093961 1.429189 -0.278175 7 1 0 0.669840 0.567116 1.546698 8 1 0 1.935107 -0.509784 -0.787692 9 1 0 -0.301590 -1.281161 -1.623832 10 1 0 -2.518583 -0.859528 0.498008 11 1 0 -1.991301 0.892498 -1.134340 12 1 0 0.075415 2.145783 -1.081814 13 1 0 -1.110783 -0.382711 1.539684 14 1 0 -0.347327 -2.473757 -0.259216 15 1 0 1.606318 -1.323623 0.803494 16 1 0 1.831487 1.560473 0.638719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.202399 0.000000 3 C 2.995909 1.375029 0.000000 4 C 2.820492 2.990575 2.409197 0.000000 5 C 2.388529 3.053319 2.669583 1.350012 0.000000 6 C 1.348776 2.739626 2.993884 2.441489 1.422882 7 H 1.092391 2.353437 3.092914 2.616868 2.710715 8 H 2.353609 1.081555 2.158608 3.808886 3.524822 9 H 3.436030 2.131823 1.085326 2.754740 2.621752 10 H 3.896932 3.779180 2.882261 1.080582 2.125810 11 H 3.346032 3.833185 3.213183 2.113109 1.095985 12 H 2.145987 3.452760 3.714469 3.390384 2.155122 13 H 2.627940 2.924007 2.716619 1.084824 2.138315 14 H 3.839645 2.156396 1.077541 2.668992 3.342321 15 H 2.510722 1.085844 2.129613 3.390041 3.736913 16 H 1.083873 2.731573 3.796707 3.903652 3.395545 6 7 8 9 10 6 C 0.000000 7 H 2.157944 0.000000 8 H 2.852427 2.865308 0.000000 9 H 3.033134 3.796322 2.509376 0.000000 10 H 3.423373 3.647068 4.648731 3.097585 0.000000 11 H 2.149642 3.791506 4.183688 2.796340 2.451975 12 H 1.089968 3.123237 3.255304 3.489965 4.272769 13 H 2.760710 2.018128 3.835398 3.386716 1.815033 14 H 3.911207 3.680063 3.057120 1.812886 2.809533 15 H 3.411587 2.237015 1.817225 3.087690 4.162152 16 H 2.136651 1.777810 2.516217 4.212367 4.979891 11 12 13 14 15 11 H 0.000000 12 H 2.417602 0.000000 13 H 3.090611 3.830483 0.000000 14 H 3.847098 4.711213 2.862059 0.000000 15 H 4.648576 4.234953 2.968153 2.503775 0.000000 16 H 4.266573 2.527175 3.639321 4.672101 2.897561 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 0.257640 -1.477270 0.454723 2 6 0 -1.612294 -0.415397 -0.021019 3 6 0 -1.374216 0.882208 -0.408634 4 6 0 0.746244 1.293084 0.658636 5 6 0 1.271905 0.538057 -0.329366 6 6 0 1.057401 -0.864071 -0.441696 7 1 0 0.076995 -1.104614 1.465570 8 1 0 -1.758149 -1.217216 -0.732055 9 1 0 -1.046679 1.087950 -1.422696 10 1 0 0.849407 2.368710 0.665256 11 1 0 1.739281 1.032897 -1.188364 12 1 0 1.437788 -1.361415 -1.333876 13 1 0 0.441449 0.874917 1.612092 14 1 0 -1.823825 1.727982 0.084938 15 1 0 -2.044126 -0.608919 0.956287 16 1 0 0.047783 -2.539963 0.416987 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2603218 3.6757488 2.4620451 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 143.1929827110 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991312 0.005361 0.045565 -0.123268 Ang= 15.12 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) = 0.115092246980 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 1.0055 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 0.005940481 0.027668947 0.020065619 2 6 -0.011758604 -0.040948773 -0.014172686 3 6 0.041274122 -0.000598373 -0.004211463 4 6 -0.014451546 0.009982355 0.007576395 5 6 -0.021747318 -0.009060198 -0.009185906 6 6 0.010022658 0.007930921 0.000018086 7 1 -0.000746169 -0.003078812 -0.005141725 8 1 -0.004980288 0.007876328 0.002043080 9 1 -0.003201082 0.000123188 0.003225311 10 1 0.001998996 -0.002885832 -0.000382243 11 1 -0.000555466 0.001922100 0.000829998 12 1 0.001748893 -0.000139457 0.000826602 13 1 0.002825244 -0.006160303 -0.003966685 14 1 -0.008809582 0.008527295 0.008297990 15 1 0.000520450 0.002298907 -0.000863840 16 1 0.001919212 -0.003458295 -0.004958534 ------------------------------------------------------------------- Cartesian Forces: Max 0.041274122 RMS 0.011731533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033256094 RMS 0.009995085 Search for a saddle point. Step number 29 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.30426 0.00211 0.00777 0.01214 0.01655 Eigenvalues --- 0.02337 0.02874 0.03169 0.03618 0.04208 Eigenvalues --- 0.04534 0.05046 0.05727 0.07208 0.08494 Eigenvalues --- 0.09897 0.10660 0.10751 0.11141 0.11902 Eigenvalues --- 0.12709 0.13516 0.15544 0.16177 0.18662 Eigenvalues --- 0.24277 0.24676 0.25066 0.25294 0.25731 Eigenvalues --- 0.26433 0.26564 0.26914 0.27118 0.27937 Eigenvalues --- 0.39485 0.41477 0.44141 0.58894 0.85316 Eigenvalues --- 0.93675 1.00719 Eigenvectors required to have negative eigenvalues: R1 A1 D24 D19 A22 1 -0.58571 -0.29770 0.24429 -0.24062 -0.21206 A2 A3 D29 D25 A24 1 0.20650 0.19983 0.18789 0.16118 0.15037 RFO step: Lambda0=1.026161341D-02 Lambda=-9.84029127D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07246111 RMS(Int)= 0.00330262 Iteration 2 RMS(Cart)= 0.00400932 RMS(Int)= 0.00151119 Iteration 3 RMS(Cart)= 0.00001160 RMS(Int)= 0.00151118 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00151118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16193 0.02502 0.00000 -0.13394 -0.13394 4.02799 R2 2.54882 0.01757 0.00000 0.06351 0.06351 2.61233 R3 2.06432 -0.00293 0.00000 -0.01607 -0.01607 2.04824 R4 2.04822 -0.00006 0.00000 -0.00382 -0.00382 2.04440 R5 2.59843 -0.03051 0.00000 -0.00282 -0.00282 2.59561 R6 2.04384 -0.00116 0.00000 0.00471 0.00471 2.04855 R7 2.05195 -0.00129 0.00000 0.00107 0.00107 2.05302 R8 2.05097 -0.00190 0.00000 -0.01038 -0.01038 2.04059 R9 2.03626 -0.00133 0.00000 -0.00374 -0.00374 2.03252 R10 2.55115 0.00338 0.00000 0.05328 0.05328 2.60444 R11 2.04200 -0.00010 0.00000 -0.00560 -0.00560 2.03641 R12 2.05002 -0.00161 0.00000 -0.00668 -0.00668 2.04334 R13 2.68886 0.03079 0.00000 -0.01076 -0.01076 2.67810 R14 2.07111 -0.00001 0.00000 -0.00658 -0.00658 2.06453 R15 2.05974 -0.00043 0.00000 -0.00447 -0.00447 2.05528 A1 1.71194 0.03005 0.00000 -0.08870 -0.09259 1.61935 A2 1.46561 -0.01072 0.00000 0.11933 0.11974 1.58535 A3 1.87634 -0.01902 0.00000 -0.05118 -0.05579 1.82055 A4 2.16273 0.00198 0.00000 -0.03306 -0.03042 2.13231 A5 2.13817 -0.00697 0.00000 -0.03037 -0.03668 2.10149 A6 1.91205 0.00362 0.00000 0.08027 0.08280 1.99485 A7 1.94860 0.00516 0.00000 0.03380 0.03417 1.98277 A8 1.46969 -0.00518 0.00000 0.04499 0.04529 1.51498 A9 1.62814 -0.00496 0.00000 -0.00842 -0.00817 1.61997 A10 2.13843 0.00141 0.00000 -0.02328 -0.02506 2.11337 A11 2.08376 0.00033 0.00000 -0.00974 -0.01030 2.07347 A12 1.98881 0.00002 0.00000 0.00492 0.00433 1.99314 A13 2.08809 0.00377 0.00000 0.02109 0.02007 2.10816 A14 2.14046 0.00219 0.00000 0.00428 0.00326 2.14372 A15 1.98789 -0.00217 0.00000 0.00271 0.00165 1.98954 A16 2.12236 0.00139 0.00000 0.00761 0.00742 2.12978 A17 2.13772 0.00333 0.00000 0.00270 0.00252 2.14024 A18 1.98793 -0.00236 0.00000 -0.00160 -0.00179 1.98614 A19 2.15339 0.01159 0.00000 -0.03863 -0.03889 2.11450 A20 2.07960 -0.00505 0.00000 0.01950 0.01923 2.09882 A21 2.03457 -0.00594 0.00000 0.02655 0.02629 2.06087 A22 2.07707 0.03326 0.00000 0.02436 0.02341 2.10048 A23 2.14540 -0.01825 0.00000 -0.03007 -0.03108 2.11432 A24 2.05064 -0.01418 0.00000 0.01639 0.01549 2.06614 D1 -0.57760 -0.00120 0.00000 -0.09260 -0.09042 -0.66803 D2 1.56499 -0.00108 0.00000 -0.09499 -0.09184 1.47315 D3 -2.73274 -0.00073 0.00000 -0.08850 -0.08592 -2.81867 D4 1.57760 -0.00125 0.00000 -0.11112 -0.11166 1.46593 D5 -2.56300 -0.00113 0.00000 -0.11351 -0.11308 -2.67608 D6 -0.57754 -0.00079 0.00000 -0.10703 -0.10717 -0.68471 D7 -2.80951 -0.00055 0.00000 0.00878 0.00577 -2.80374 D8 -0.66692 -0.00043 0.00000 0.00639 0.00435 -0.66257 D9 1.31853 -0.00009 0.00000 0.01288 0.01027 1.32880 D10 1.09282 0.00912 0.00000 0.07637 0.07452 1.16734 D11 -1.89284 0.00387 0.00000 -0.00742 -0.00838 -1.90121 D12 -0.44572 0.00178 0.00000 -0.00490 -0.00554 -0.45126 D13 2.85181 -0.00346 0.00000 -0.08868 -0.08844 2.76337 D14 3.13132 0.00504 0.00000 -0.07342 -0.07226 3.05905 D15 0.14566 -0.00021 0.00000 -0.15721 -0.15516 -0.00950 D16 1.38979 -0.00197 0.00000 0.03753 0.03716 1.42696 D17 -2.15979 0.00863 0.00000 0.12033 0.12015 -2.03964 D18 -0.30559 0.00041 0.00000 -0.03226 -0.03183 -0.33742 D19 2.42800 0.01100 0.00000 0.05054 0.05116 2.47916 D20 -3.02386 -0.00450 0.00000 0.04498 0.04464 -2.97922 D21 -0.29027 0.00610 0.00000 0.12779 0.12763 -0.16264 D22 -3.03889 0.00141 0.00000 0.03052 0.03055 -3.00833 D23 -0.09297 0.00443 0.00000 0.07973 0.07973 -0.01324 D24 0.40183 -0.00800 0.00000 -0.00543 -0.00544 0.39639 D25 -2.93544 -0.00497 0.00000 0.04378 0.04375 -2.89169 D26 0.03597 -0.00180 0.00000 0.02180 0.02112 0.05709 D27 3.03006 0.00250 0.00000 0.09682 0.09757 3.12763 D28 -2.91461 -0.00478 0.00000 -0.02575 -0.02649 -2.94110 D29 0.07949 -0.00048 0.00000 0.04927 0.04995 0.12944 Item Value Threshold Converged? Maximum Force 0.033256 0.000450 NO RMS Force 0.009995 0.000300 NO Maximum Displacement 0.148664 0.001800 NO RMS Displacement 0.073191 0.001200 NO Predicted change in Energy=-6.217923D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.877914 1.022999 0.662944 2 6 0 1.197199 -0.909228 -0.178442 3 6 0 0.048631 -1.505046 -0.639312 4 6 0 -1.634663 -0.277062 0.611844 5 6 0 -1.311733 0.676571 -0.329304 6 6 0 -0.068186 1.355071 -0.288691 7 1 0 0.608247 0.581164 1.615239 8 1 0 1.891876 -0.431115 -0.859612 9 1 0 -0.350714 -1.257415 -1.611547 10 1 0 -2.519568 -0.886278 0.527801 11 1 0 -1.951957 0.828102 -1.201495 12 1 0 0.145330 2.089815 -1.061638 13 1 0 -1.171385 -0.312913 1.588199 14 1 0 -0.339904 -2.419232 -0.226831 15 1 0 1.654961 -1.288468 0.730909 16 1 0 1.855553 1.486035 0.647974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.131519 0.000000 3 C 2.962193 1.373538 0.000000 4 C 2.829455 3.007263 2.430394 0.000000 5 C 2.428811 2.971912 2.589623 1.378209 0.000000 6 C 1.382384 2.596229 2.883895 2.434886 1.417187 7 H 1.083884 2.405291 3.122249 2.602690 2.734350 8 H 2.336822 1.084048 2.144623 3.824315 3.430933 9 H 3.447191 2.138004 1.079833 2.748288 2.511575 10 H 3.899550 3.783341 2.888023 1.077620 2.153136 11 H 3.394449 3.739269 3.124417 2.147152 1.092504 12 H 2.156144 3.298594 3.620875 3.401621 2.157916 13 H 2.615414 3.014433 2.805606 1.081287 2.162312 14 H 3.758156 2.155259 1.075564 2.639824 3.246375 15 H 2.439529 1.086410 2.122429 3.443653 3.713045 16 H 1.081852 2.617953 3.724061 3.910425 3.412038 6 7 8 9 10 6 C 0.000000 7 H 2.163664 0.000000 8 H 2.712610 2.966023 0.000000 9 H 2.941914 3.835639 2.505472 0.000000 10 H 3.420465 3.622035 4.646819 3.068955 0.000000 11 H 2.158587 3.814395 4.059255 2.661109 2.500349 12 H 1.087605 3.107408 3.073487 3.428179 4.299434 13 H 2.742615 1.991782 3.922922 3.435690 1.808532 14 H 3.784577 3.646174 3.055137 1.807588 2.769541 15 H 3.316190 2.318011 1.822344 3.083958 4.198774 16 H 2.143657 1.819386 2.439179 4.183249 4.978353 11 12 13 14 15 11 H 0.000000 12 H 2.451549 0.000000 13 H 3.113454 3.811624 0.000000 14 H 3.754179 4.611276 2.902116 0.000000 15 H 4.606941 4.111570 3.110448 2.485031 0.000000 16 H 4.283753 2.492425 3.644529 4.564693 2.782981 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 -0.430692 -1.428627 0.504156 2 6 0 -1.591143 0.279274 -0.024804 3 6 0 -0.834878 1.370762 -0.375980 4 6 0 1.282495 0.816303 0.680488 5 6 0 1.339956 -0.034787 -0.402011 6 6 0 0.507879 -1.179355 -0.479680 7 1 0 -0.317948 -1.058170 1.516508 8 1 0 -2.056026 -0.345603 -0.778841 9 1 0 -0.427220 1.463548 -1.371593 10 1 0 1.817544 1.751481 0.701234 11 1 0 1.930281 0.232455 -1.281591 12 1 0 0.581155 -1.812955 -1.360626 13 1 0 0.907405 0.506720 1.646224 14 1 0 -0.848014 2.292091 0.178834 15 1 0 -2.111292 0.287889 0.928956 16 1 0 -1.117586 -2.258876 0.407881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2117426 3.7946998 2.5532892 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 143.6647154757 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974126 -0.005346 -0.011989 0.225624 Ang= -26.12 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) = 0.120387510842 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 1.0057 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 -0.017911779 0.026844354 -0.012142409 2 6 -0.002513339 -0.040385878 -0.013868198 3 6 0.029861938 -0.002018525 0.000848483 4 6 -0.007034958 0.024709991 -0.017794879 5 6 -0.024034884 -0.022206718 0.017863049 6 6 0.022850463 0.013228898 0.022075248 7 1 0.002080464 -0.003921911 -0.002127790 8 1 -0.003327411 0.006118423 0.002587350 9 1 -0.002215783 -0.000122361 0.000491721 10 1 0.000802547 -0.001062290 -0.000808553 11 1 0.000439941 -0.000024367 0.001227715 12 1 0.002229291 -0.002574666 -0.001731981 13 1 0.004241115 -0.005498294 -0.003830363 14 1 -0.006709134 0.005808064 0.006682774 15 1 0.000631514 0.003218940 0.000056030 16 1 0.000610016 -0.002113658 0.000471801 ------------------------------------------------------------------- Cartesian Forces: Max 0.040385878 RMS 0.012724347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050127028 RMS 0.011211648 Search for a saddle point. Step number 30 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.23551 -0.00879 0.00521 0.01578 0.02235 Eigenvalues --- 0.02417 0.02853 0.03149 0.03583 0.04223 Eigenvalues --- 0.04712 0.05160 0.05721 0.07564 0.08340 Eigenvalues --- 0.10318 0.10685 0.11135 0.11274 0.12166 Eigenvalues --- 0.12683 0.13414 0.15129 0.16050 0.18706 Eigenvalues --- 0.24269 0.24677 0.25068 0.25333 0.25733 Eigenvalues --- 0.26444 0.26565 0.26931 0.27122 0.27945 Eigenvalues --- 0.40199 0.41612 0.44543 0.59483 0.85482 Eigenvalues --- 0.93256 1.01742 Eigenvectors required to have negative eigenvalues: R1 D19 D24 D17 A3 1 0.51602 0.31189 -0.28116 0.26775 -0.25873 A22 A1 D29 D28 D21 1 0.23131 0.19609 -0.17006 -0.15638 0.15017 RFO step: Lambda0=1.530104481D-02 Lambda=-1.72405395D-02. 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)= 0.07829292 RMS(Int)= 0.00546742 Iteration 2 RMS(Cart)= 0.01039411 RMS(Int)= 0.00214751 Iteration 3 RMS(Cart)= 0.00003836 RMS(Int)= 0.00214737 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00214737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02799 0.02844 0.00000 -0.18515 -0.18515 3.84284 R2 2.61233 -0.00978 0.00000 -0.02410 -0.02410 2.58823 R3 2.04824 -0.00079 0.00000 0.03556 0.03556 2.08380 R4 2.04440 -0.00036 0.00000 0.00744 0.00744 2.05185 R5 2.59561 -0.02179 0.00000 0.00997 0.00997 2.60558 R6 2.04855 -0.00106 0.00000 0.00048 0.00048 2.04903 R7 2.05302 -0.00081 0.00000 0.00879 0.00879 2.06181 R8 2.04059 0.00035 0.00000 -0.00093 -0.00093 2.03966 R9 2.03252 0.00005 0.00000 0.00281 0.00281 2.03533 R10 2.60444 -0.02741 0.00000 -0.03849 -0.03849 2.56595 R11 2.03641 0.00000 0.00000 0.00371 0.00371 2.04012 R12 2.04334 -0.00146 0.00000 0.00694 0.00694 2.05028 R13 2.67810 0.02450 0.00000 0.00282 0.00282 2.68092 R14 2.06453 -0.00124 0.00000 0.00421 0.00421 2.06875 R15 2.05528 -0.00007 0.00000 -0.00693 -0.00693 2.04834 A1 1.61935 0.05013 0.00000 0.10556 0.10156 1.72092 A2 1.58535 -0.01932 0.00000 0.01234 0.01732 1.60267 A3 1.82055 -0.02223 0.00000 0.04943 0.04120 1.86175 A4 2.13231 0.00183 0.00000 -0.07776 -0.08181 2.05050 A5 2.10149 -0.00932 0.00000 0.07955 0.06976 2.17125 A6 1.99485 0.00356 0.00000 -0.06548 -0.06829 1.92656 A7 1.98277 0.00736 0.00000 -0.01668 -0.01714 1.96562 A8 1.51498 -0.00509 0.00000 0.10956 0.10922 1.62420 A9 1.61997 -0.00661 0.00000 -0.01094 -0.01148 1.60849 A10 2.11337 0.00258 0.00000 -0.00002 -0.00147 2.11190 A11 2.07347 -0.00056 0.00000 -0.02851 -0.02942 2.04405 A12 1.99314 -0.00033 0.00000 -0.00849 -0.00975 1.98339 A13 2.10816 0.00249 0.00000 0.01108 0.01071 2.11887 A14 2.14372 0.00077 0.00000 -0.00615 -0.00653 2.13719 A15 1.98954 -0.00128 0.00000 0.00892 0.00853 1.99807 A16 2.12978 -0.00024 0.00000 0.00144 0.00137 2.13115 A17 2.14024 0.00216 0.00000 0.00289 0.00283 2.14306 A18 1.98614 -0.00023 0.00000 0.00031 0.00024 1.98638 A19 2.11450 0.01507 0.00000 0.02674 0.02671 2.14120 A20 2.09882 -0.00815 0.00000 -0.01721 -0.01724 2.08158 A21 2.06087 -0.00682 0.00000 -0.01171 -0.01175 2.04912 A22 2.10048 0.02923 0.00000 -0.05775 -0.05780 2.04268 A23 2.11432 -0.01543 0.00000 0.02813 0.02809 2.14242 A24 2.06614 -0.01355 0.00000 0.03077 0.03073 2.09687 D1 -0.66803 -0.00305 0.00000 -0.04263 -0.04228 -0.71031 D2 1.47315 -0.00107 0.00000 0.00673 0.00741 1.48056 D3 -2.81867 -0.00129 0.00000 0.00182 0.00257 -2.81610 D4 1.46593 -0.00010 0.00000 -0.11470 -0.11408 1.35185 D5 -2.67608 0.00188 0.00000 -0.06533 -0.06439 -2.74047 D6 -0.68471 0.00166 0.00000 -0.07024 -0.06923 -0.75394 D7 -2.80374 -0.00503 0.00000 -0.17253 -0.17421 -2.97795 D8 -0.66257 -0.00305 0.00000 -0.12316 -0.12452 -0.78709 D9 1.32880 -0.00327 0.00000 -0.12807 -0.12936 1.19944 D10 1.16734 0.00609 0.00000 -0.00470 -0.00946 1.15789 D11 -1.90121 0.00265 0.00000 -0.02469 -0.02945 -1.93067 D12 -0.45126 -0.00287 0.00000 -0.07991 -0.07693 -0.52818 D13 2.76337 -0.00630 0.00000 -0.09991 -0.09692 2.66645 D14 3.05905 0.00926 0.00000 0.14047 0.14225 -3.08189 D15 -0.00950 0.00582 0.00000 0.12048 0.12225 0.11274 D16 1.42696 0.00036 0.00000 0.08327 0.08301 1.50997 D17 -2.03964 0.00765 0.00000 0.13733 0.13713 -1.90252 D18 -0.33742 0.00036 0.00000 -0.04710 -0.04691 -0.38433 D19 2.47916 0.00764 0.00000 0.00697 0.00721 2.48637 D20 -2.97922 -0.00335 0.00000 0.03905 0.03904 -2.94018 D21 -0.16264 0.00393 0.00000 0.09312 0.09316 -0.06948 D22 -3.00833 0.00127 0.00000 0.06210 0.06209 -2.94624 D23 -0.01324 0.00147 0.00000 0.04345 0.04347 0.03024 D24 0.39639 -0.00676 0.00000 0.03987 0.03985 0.43624 D25 -2.89169 -0.00655 0.00000 0.02122 0.02123 -2.87046 D26 0.05709 -0.00496 0.00000 0.00286 0.00285 0.05993 D27 3.12763 -0.00176 0.00000 0.02233 0.02231 -3.13324 D28 -2.94110 -0.00500 0.00000 0.02165 0.02166 -2.91944 D29 0.12944 -0.00180 0.00000 0.04112 0.04113 0.17057 Item Value Threshold Converged? Maximum Force 0.050127 0.000450 NO RMS Force 0.011212 0.000300 NO Maximum Displacement 0.258664 0.001800 NO RMS Displacement 0.078264 0.001200 NO Predicted change in Energy=-2.022753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.873404 0.964587 0.586095 2 6 0 1.218361 -0.881120 -0.194713 3 6 0 0.061580 -1.505859 -0.610260 4 6 0 -1.611257 -0.274395 0.580829 5 6 0 -1.316842 0.711737 -0.304944 6 6 0 -0.071855 1.391923 -0.308196 7 1 0 0.516899 0.534479 1.536811 8 1 0 1.939564 -0.506455 -0.912486 9 1 0 -0.340926 -1.344342 -1.598631 10 1 0 -2.480603 -0.904773 0.469654 11 1 0 -1.993924 0.896042 -1.145202 12 1 0 0.116647 2.178679 -1.029584 13 1 0 -1.134170 -0.353465 1.552051 14 1 0 -0.358113 -2.350358 -0.089952 15 1 0 1.668683 -1.235099 0.733900 16 1 0 1.844155 1.431419 0.722665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.033541 0.000000 3 C 2.862416 1.378812 0.000000 4 C 2.776444 2.996051 2.394490 0.000000 5 C 2.378037 2.996097 2.628877 1.357841 0.000000 6 C 1.369630 2.616154 2.916537 2.436543 1.418681 7 H 1.102701 2.343959 2.996700 2.469256 2.605012 8 H 2.355082 1.084300 2.148714 3.859038 3.529487 9 H 3.402761 2.148707 1.079340 2.740178 2.617919 10 H 3.841540 3.758228 2.826696 1.079583 2.137159 11 H 3.350173 3.792164 3.206304 2.120269 1.094734 12 H 2.158036 3.357551 3.708730 3.405386 2.175295 13 H 2.588568 2.977248 2.726430 1.084959 2.148594 14 H 3.600352 2.157523 1.077053 2.515937 3.215869 15 H 2.343701 1.091060 2.112548 3.421167 3.712509 16 H 1.085791 2.565353 3.685358 3.856137 3.400856 6 7 8 9 10 6 C 0.000000 7 H 2.117993 0.000000 8 H 2.831045 3.017711 0.000000 9 H 3.037231 3.754575 2.524577 0.000000 10 H 3.417884 3.492175 4.648317 3.008196 0.000000 11 H 2.154258 3.691633 4.182522 2.820872 2.467296 12 H 1.083936 3.074082 3.247566 3.597897 4.301291 13 H 2.763225 1.874755 3.942739 3.396744 1.813396 14 H 3.759554 3.425535 3.058735 1.813416 2.628277 15 H 3.319139 2.258911 1.820683 3.080773 4.170793 16 H 2.176081 1.796927 2.537356 4.227037 4.921925 11 12 13 14 15 11 H 0.000000 12 H 2.472456 0.000000 13 H 3.094450 3.826374 0.000000 14 H 3.785306 4.649783 2.699263 0.000000 15 H 4.635458 4.143980 3.050022 2.455694 0.000000 16 H 4.301907 2.571586 3.569890 4.451086 2.672309 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 -0.322172 -1.379696 0.494321 2 6 0 -1.612962 0.092039 -0.056266 3 6 0 -0.968886 1.263682 -0.393227 4 6 0 1.169960 0.957250 0.638770 5 6 0 1.367499 0.059020 -0.360177 6 6 0 0.649901 -1.161803 -0.445617 7 1 0 -0.177416 -0.928747 1.490132 8 1 0 -2.083735 -0.524346 -0.813991 9 1 0 -0.603769 1.436960 -1.394046 10 1 0 1.584215 1.953610 0.604714 11 1 0 1.988758 0.339360 -1.216849 12 1 0 0.846295 -1.852942 -1.257205 13 1 0 0.782162 0.677156 1.612574 14 1 0 -1.009598 2.144197 0.225706 15 1 0 -2.121454 0.063860 0.908646 16 1 0 -0.905496 -2.292059 0.573495 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3694738 3.8014819 2.5645946 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 144.1881013503 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998656 0.015694 0.006112 -0.049011 Ang= 5.94 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) = 0.122883160351 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 1.0058 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 -0.001937851 0.018699695 0.015768600 2 6 -0.000117643 -0.032425016 -0.005628655 3 6 0.017944990 0.000030438 0.003723843 4 6 -0.007942284 0.001263873 -0.000916785 5 6 -0.016506367 -0.000405317 -0.008699166 6 6 0.005201794 0.013147932 0.008199942 7 1 0.005941614 -0.004190905 -0.003482440 8 1 -0.003626432 0.007304052 0.001314212 9 1 -0.001606455 0.000629480 0.001051611 10 1 -0.000223289 0.000123758 0.000702935 11 1 0.000430761 0.001018331 0.000062812 12 1 0.001530745 -0.003059219 -0.003433710 13 1 0.003017524 -0.004880658 -0.003638428 14 1 -0.003827611 0.004078048 0.003067759 15 1 0.002141498 0.002430908 -0.000969339 16 1 -0.000420994 -0.003765400 -0.007123191 ------------------------------------------------------------------- Cartesian Forces: Max 0.032425016 RMS 0.007942506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037842478 RMS 0.009272118 Search for a saddle point. Step number 31 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.21713 -0.01047 0.00957 0.01633 0.02137 Eigenvalues --- 0.02418 0.03064 0.03169 0.03622 0.04239 Eigenvalues --- 0.04966 0.05144 0.05950 0.07770 0.08689 Eigenvalues --- 0.10472 0.10701 0.11120 0.11667 0.12264 Eigenvalues --- 0.12954 0.13683 0.15088 0.16152 0.18741 Eigenvalues --- 0.24282 0.24677 0.25071 0.25349 0.25777 Eigenvalues --- 0.26447 0.26570 0.27026 0.27229 0.28041 Eigenvalues --- 0.40338 0.42823 0.45166 0.59876 0.85540 Eigenvalues --- 0.94122 1.02608 Eigenvectors required to have negative eigenvalues: R1 D19 D17 D24 A3 1 -0.48417 -0.32770 -0.32350 0.28312 0.25068 A1 A22 D21 D29 D28 1 -0.21890 -0.20432 -0.18654 0.15899 0.15668 RFO step: Lambda0=9.925936906D-03 Lambda=-1.27444614D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.834 Iteration 1 RMS(Cart)= 0.10454931 RMS(Int)= 0.01018057 Iteration 2 RMS(Cart)= 0.01352292 RMS(Int)= 0.00109929 Iteration 3 RMS(Cart)= 0.00019821 RMS(Int)= 0.00107955 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00107955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84284 0.01716 0.00000 0.20340 0.20340 4.04623 R2 2.58823 0.01729 0.00000 -0.00451 -0.00451 2.58371 R3 2.08380 -0.00329 0.00000 -0.01262 -0.01262 2.07118 R4 2.05185 -0.00289 0.00000 -0.00587 -0.00587 2.04598 R5 2.60558 -0.01501 0.00000 -0.01008 -0.01008 2.59549 R6 2.04903 -0.00076 0.00000 -0.00326 -0.00326 2.04577 R7 2.06181 -0.00073 0.00000 -0.00384 -0.00384 2.05797 R8 2.03966 -0.00027 0.00000 0.00654 0.00654 2.04620 R9 2.03533 -0.00022 0.00000 -0.00047 -0.00047 2.03486 R10 2.56595 0.00114 0.00000 0.01237 0.01237 2.57831 R11 2.04012 0.00004 0.00000 0.00009 0.00009 2.04020 R12 2.05028 -0.00157 0.00000 -0.00236 -0.00236 2.04792 R13 2.68092 0.01998 0.00000 0.00497 0.00497 2.68589 R14 2.06875 -0.00014 0.00000 0.00053 0.00053 2.06927 R15 2.04834 0.00033 0.00000 0.00236 0.00236 2.05071 A1 1.72092 0.03290 0.00000 -0.01579 -0.01484 1.70608 A2 1.60267 -0.01530 0.00000 -0.12453 -0.12255 1.48012 A3 1.86175 -0.01555 0.00000 0.04989 0.05001 1.91176 A4 2.05050 0.00716 0.00000 0.05487 0.05113 2.10164 A5 2.17125 -0.01320 0.00000 -0.00320 -0.00424 2.16701 A6 1.92656 0.00401 0.00000 -0.00665 -0.00595 1.92061 A7 1.96562 0.00017 0.00000 -0.00524 -0.00466 1.96096 A8 1.62420 -0.00490 0.00000 -0.13345 -0.13297 1.49123 A9 1.60849 -0.00114 0.00000 0.03379 0.03395 1.64244 A10 2.11190 0.00378 0.00000 0.04050 0.03624 2.14814 A11 2.04405 -0.00030 0.00000 0.01468 0.01335 2.05739 A12 1.98339 -0.00042 0.00000 0.00308 0.00224 1.98564 A13 2.11887 0.00132 0.00000 -0.01972 -0.02143 2.09744 A14 2.13719 0.00056 0.00000 0.00717 0.00547 2.14266 A15 1.99807 -0.00082 0.00000 -0.01212 -0.01394 1.98413 A16 2.13115 -0.00012 0.00000 -0.00969 -0.01010 2.12105 A17 2.14306 0.00226 0.00000 -0.00210 -0.00251 2.14055 A18 1.98638 -0.00111 0.00000 0.00132 0.00089 1.98727 A19 2.14120 0.01143 0.00000 -0.00303 -0.00370 2.13751 A20 2.08158 -0.00547 0.00000 -0.00272 -0.00339 2.07819 A21 2.04912 -0.00601 0.00000 -0.00375 -0.00442 2.04469 A22 2.04268 0.03784 0.00000 0.01408 0.01376 2.05644 A23 2.14242 -0.01851 0.00000 -0.00177 -0.00211 2.14030 A24 2.09687 -0.01932 0.00000 -0.01451 -0.01482 2.08204 D1 -0.71031 -0.00760 0.00000 0.17829 0.17625 -0.53405 D2 1.48056 -0.00591 0.00000 0.14924 0.14965 1.63021 D3 -2.81610 -0.00673 0.00000 0.14622 0.14504 -2.67106 D4 1.35185 0.00065 0.00000 0.20882 0.20925 1.56110 D5 -2.74047 0.00234 0.00000 0.17977 0.18265 -2.55782 D6 -0.75394 0.00152 0.00000 0.17675 0.17803 -0.57590 D7 -2.97795 -0.00265 0.00000 0.16774 0.16604 -2.81191 D8 -0.78709 -0.00096 0.00000 0.13869 0.13944 -0.64765 D9 1.19944 -0.00178 0.00000 0.13567 0.13483 1.33427 D10 1.15789 -0.00080 0.00000 -0.07472 -0.07547 1.08241 D11 -1.93067 -0.00043 0.00000 -0.02645 -0.02708 -1.95775 D12 -0.52818 -0.00258 0.00000 0.06500 0.06587 -0.46231 D13 2.66645 -0.00221 0.00000 0.11327 0.11426 2.78071 D14 -3.08189 -0.00032 0.00000 -0.02395 -0.02425 -3.10613 D15 0.11274 0.00004 0.00000 0.02432 0.02414 0.13689 D16 1.50997 -0.00187 0.00000 -0.16179 -0.16263 1.34734 D17 -1.90252 0.00287 0.00000 -0.27647 -0.27695 -2.17946 D18 -0.38433 0.00209 0.00000 -0.00606 -0.00521 -0.38954 D19 2.48637 0.00683 0.00000 -0.12074 -0.11953 2.36684 D20 -2.94018 -0.00337 0.00000 -0.11425 -0.11480 -3.05498 D21 -0.06948 0.00137 0.00000 -0.22893 -0.22912 -0.29859 D22 -2.94624 0.00010 0.00000 -0.01540 -0.01537 -2.96162 D23 0.03024 -0.00090 0.00000 -0.08474 -0.08467 -0.05443 D24 0.43624 -0.00512 0.00000 0.03944 0.03937 0.47561 D25 -2.87046 -0.00612 0.00000 -0.02990 -0.02993 -2.90039 D26 0.05993 -0.00526 0.00000 -0.04565 -0.04572 0.01421 D27 -3.13324 -0.00565 0.00000 -0.09222 -0.09207 3.05788 D28 -2.91944 -0.00429 0.00000 0.02239 0.02224 -2.89720 D29 0.17057 -0.00468 0.00000 -0.02418 -0.02412 0.14646 Item Value Threshold Converged? Maximum Force 0.037842 0.000450 NO RMS Force 0.009272 0.000300 NO Maximum Displacement 0.387093 0.001800 NO RMS Displacement 0.108521 0.001200 NO Predicted change in Energy=-4.224790D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.888583 1.051715 0.566793 2 6 0 1.167948 -0.954246 -0.127977 3 6 0 0.015613 -1.492885 -0.646079 4 6 0 -1.553242 -0.302896 0.604332 5 6 0 -1.316959 0.707106 -0.282016 6 6 0 -0.087272 1.418956 -0.317623 7 1 0 0.624475 0.578959 1.519690 8 1 0 1.955337 -0.539297 -0.744260 9 1 0 -0.318645 -1.212377 -1.637063 10 1 0 -2.419808 -0.940691 0.515564 11 1 0 -1.996003 0.839913 -1.130728 12 1 0 0.075237 2.159502 -1.094034 13 1 0 -1.063907 -0.359989 1.569588 14 1 0 -0.403296 -2.420579 -0.294792 15 1 0 1.513830 -1.323325 0.836457 16 1 0 1.849709 1.543133 0.650188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.141175 0.000000 3 C 2.950953 1.373477 0.000000 4 C 2.792650 2.892302 2.332575 0.000000 5 C 2.388231 2.993089 2.597739 1.364384 0.000000 6 C 1.367242 2.691400 2.932113 2.442099 1.421313 7 H 1.096022 2.315359 3.058399 2.521508 2.651741 8 H 2.321238 1.082576 2.163677 3.766260 3.532013 9 H 3.382380 2.133994 1.082803 2.715739 2.552880 10 H 3.862351 3.645040 2.754198 1.079628 2.137204 11 H 3.353696 3.772944 3.118242 2.124260 1.095012 12 H 2.155706 3.438417 3.680238 3.405847 2.169571 13 H 2.609736 2.866364 2.712562 1.083711 2.152014 14 H 3.803696 2.155636 1.076802 2.572038 3.258428 15 H 2.470722 1.089029 2.114549 3.240693 3.658824 16 H 1.082686 2.703191 3.776456 3.871692 3.405250 6 7 8 9 10 6 C 0.000000 7 H 2.141938 0.000000 8 H 2.861648 2.854323 0.000000 9 H 2.952688 3.750126 2.533994 0.000000 10 H 3.420944 3.547571 4.570576 3.020348 0.000000 11 H 2.153993 3.736271 4.202936 2.698481 2.461795 12 H 1.085187 3.103438 3.307663 3.437963 4.292697 13 H 2.771287 1.932550 3.808133 3.400675 1.812912 14 H 3.852586 3.653202 3.050310 1.807930 2.629271 15 H 3.378688 2.208267 1.818872 3.080353 3.965209 16 H 2.168864 1.785178 2.508417 4.186419 4.941282 11 12 13 14 15 11 H 0.000000 12 H 2.456155 0.000000 13 H 3.098431 3.839319 0.000000 14 H 3.723749 4.673855 2.856282 0.000000 15 H 4.568188 4.233961 2.847845 2.481746 0.000000 16 H 4.296007 2.563390 3.599489 4.656181 2.892074 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 0.369082 -1.446909 0.446194 2 6 0 -1.520065 -0.552802 -0.018921 3 6 0 -1.391936 0.745470 -0.448467 4 6 0 0.559700 1.328703 0.688134 5 6 0 1.200831 0.659158 -0.312968 6 6 0 1.128233 -0.753196 -0.454807 7 1 0 0.198225 -1.046907 1.452211 8 1 0 -1.651708 -1.388423 -0.694478 9 1 0 -1.061546 0.954555 -1.458214 10 1 0 0.487165 2.405889 0.690651 11 1 0 1.606354 1.226016 -1.157523 12 1 0 1.593258 -1.225097 -1.314278 13 1 0 0.330148 0.871617 1.643543 14 1 0 -1.911371 1.566741 0.015432 15 1 0 -1.933128 -0.722138 0.974402 16 1 0 0.267535 -2.524798 0.453264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2833265 3.8226208 2.5578352 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 143.9977418095 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974290 -0.008023 0.010059 -0.224930 Ang= -26.04 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) = 0.122351179818 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.0058 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 -0.006848086 0.023986238 0.012230212 2 6 -0.000739142 -0.034334421 -0.007827577 3 6 0.027739954 -0.002140670 -0.002092885 4 6 -0.011914382 0.012121364 -0.003505214 5 6 -0.016530006 -0.011329101 -0.004403243 6 6 0.012569491 0.007880551 0.011585245 7 1 0.002504293 -0.002269994 -0.003384498 8 1 -0.004910864 0.007283150 0.000968409 9 1 -0.002100017 -0.000431565 0.000809607 10 1 0.000287274 -0.000866989 0.000480940 11 1 -0.000582467 0.002399359 0.001598454 12 1 0.001269287 -0.001377828 -0.001392377 13 1 0.003730256 -0.005379594 -0.003835318 14 1 -0.007454010 0.006518327 0.007447403 15 1 0.002241886 0.002067701 -0.001405969 16 1 0.000736532 -0.004126528 -0.007273190 ------------------------------------------------------------------- Cartesian Forces: Max 0.034334421 RMS 0.009444609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041484321 RMS 0.010466914 Search for a saddle point. Step number 32 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.05201 -0.02357 0.00855 0.01367 0.02161 Eigenvalues --- 0.02393 0.02647 0.03300 0.03611 0.03828 Eigenvalues --- 0.04414 0.05298 0.05709 0.07835 0.08286 Eigenvalues --- 0.10303 0.10774 0.11149 0.11562 0.12237 Eigenvalues --- 0.12476 0.13935 0.14897 0.16061 0.18839 Eigenvalues --- 0.24280 0.24677 0.25073 0.25363 0.25770 Eigenvalues --- 0.26448 0.26570 0.27023 0.27261 0.28026 Eigenvalues --- 0.40851 0.42646 0.45118 0.59652 0.85553 Eigenvalues --- 0.94209 1.03041 Eigenvectors required to have negative eigenvalues: R1 D20 D2 D23 D18 1 0.33230 -0.30844 0.24319 0.24231 -0.22901 D17 A1 D3 D15 D28 1 0.22490 0.21764 0.21354 -0.19798 -0.18757 RFO step: Lambda0=2.123670568D-02 Lambda=-3.59816668D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.750 Iteration 1 RMS(Cart)= 0.12895344 RMS(Int)= 0.01044433 Iteration 2 RMS(Cart)= 0.01458018 RMS(Int)= 0.00148916 Iteration 3 RMS(Cart)= 0.00016535 RMS(Int)= 0.00148045 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00148045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04623 0.02232 0.00000 0.21831 0.21831 4.26454 R2 2.58371 0.00856 0.00000 -0.01695 -0.01695 2.56676 R3 2.07118 -0.00257 0.00000 -0.01685 -0.01685 2.05433 R4 2.04598 -0.00178 0.00000 0.00776 0.00776 2.05373 R5 2.59549 -0.01913 0.00000 -0.02384 -0.02384 2.57166 R6 2.04577 -0.00133 0.00000 0.00528 0.00528 2.05105 R7 2.05797 -0.00123 0.00000 -0.01285 -0.01285 2.04512 R8 2.04620 -0.00020 0.00000 0.00160 0.00160 2.04780 R9 2.03486 -0.00029 0.00000 -0.00006 -0.00006 2.03480 R10 2.57831 -0.00744 0.00000 -0.01388 -0.01388 2.56444 R11 2.04020 0.00024 0.00000 0.00227 0.00227 2.04248 R12 2.04792 -0.00145 0.00000 -0.00515 -0.00515 2.04276 R13 2.68589 0.02293 0.00000 0.02993 0.02993 2.71582 R14 2.06927 -0.00059 0.00000 -0.00085 -0.00085 2.06842 R15 2.05071 0.00025 0.00000 -0.00047 -0.00047 2.05024 A1 1.70608 0.03949 0.00000 -0.08906 -0.08940 1.61668 A2 1.48012 -0.01338 0.00000 0.03117 0.03574 1.51586 A3 1.91176 -0.02236 0.00000 -0.01791 -0.02179 1.88997 A4 2.10164 0.00629 0.00000 0.10198 0.10170 2.20333 A5 2.16701 -0.01317 0.00000 -0.02829 -0.03357 2.13344 A6 1.92061 0.00419 0.00000 -0.02378 -0.02530 1.89531 A7 1.96096 0.00421 0.00000 -0.00364 -0.00424 1.95672 A8 1.49123 -0.00433 0.00000 -0.07775 -0.07916 1.41208 A9 1.64244 -0.00422 0.00000 -0.01856 -0.01836 1.62408 A10 2.14814 0.00161 0.00000 -0.03034 -0.03252 2.11562 A11 2.05739 0.00024 0.00000 0.05618 0.05550 2.11289 A12 1.98564 -0.00014 0.00000 0.01795 0.01559 2.00122 A13 2.09744 0.00279 0.00000 -0.00873 -0.01057 2.08686 A14 2.14266 0.00123 0.00000 0.00353 0.00170 2.14436 A15 1.98413 -0.00139 0.00000 -0.03266 -0.03472 1.94941 A16 2.12105 0.00050 0.00000 -0.01286 -0.01297 2.10807 A17 2.14055 0.00260 0.00000 0.01830 0.01819 2.15874 A18 1.98727 -0.00141 0.00000 -0.01300 -0.01313 1.97414 A19 2.13751 0.01498 0.00000 -0.00108 -0.00110 2.13641 A20 2.07819 -0.00714 0.00000 0.01136 0.01134 2.08953 A21 2.04469 -0.00709 0.00000 -0.00792 -0.00795 2.03674 A22 2.05644 0.04148 0.00000 -0.01450 -0.01669 2.03975 A23 2.14030 -0.02088 0.00000 0.01858 0.01614 2.15644 A24 2.08204 -0.02021 0.00000 -0.01488 -0.01693 2.06511 D1 -0.53405 -0.00437 0.00000 -0.15817 -0.15725 -0.69130 D2 1.63021 -0.00376 0.00000 -0.22648 -0.22539 1.40482 D3 -2.67106 -0.00386 0.00000 -0.21080 -0.20897 -2.88003 D4 1.56110 -0.00046 0.00000 -0.04960 -0.05032 1.51078 D5 -2.55782 0.00015 0.00000 -0.11791 -0.11846 -2.67628 D6 -0.57590 0.00005 0.00000 -0.10224 -0.10204 -0.67795 D7 -2.81191 -0.00126 0.00000 -0.06464 -0.06592 -2.87784 D8 -0.64765 -0.00065 0.00000 -0.13295 -0.13406 -0.78171 D9 1.33427 -0.00075 0.00000 -0.11727 -0.11765 1.21662 D10 1.08241 0.00674 0.00000 0.09210 0.08862 1.17103 D11 -1.95775 0.00317 0.00000 0.21732 0.21463 -1.74312 D12 -0.46231 -0.00148 0.00000 0.09542 0.09706 -0.36525 D13 2.78071 -0.00504 0.00000 0.22064 0.22307 3.00378 D14 -3.10613 0.00387 0.00000 -0.02401 -0.02336 -3.12949 D15 0.13689 0.00030 0.00000 0.10121 0.10265 0.23954 D16 1.34734 -0.00057 0.00000 0.12930 0.12943 1.47676 D17 -2.17946 0.00738 0.00000 0.00338 0.00404 -2.17543 D18 -0.38954 0.00115 0.00000 0.24933 0.24875 -0.14079 D19 2.36684 0.00911 0.00000 0.12341 0.12336 2.49021 D20 -3.05498 -0.00294 0.00000 0.13680 0.13646 -2.91852 D21 -0.29859 0.00501 0.00000 0.01089 0.01107 -0.28753 D22 -2.96162 -0.00085 0.00000 -0.16986 -0.16987 -3.13149 D23 -0.05443 0.00190 0.00000 -0.15891 -0.15887 -0.21330 D24 0.47561 -0.00774 0.00000 -0.13586 -0.13590 0.33970 D25 -2.90039 -0.00499 0.00000 -0.12492 -0.12490 -3.02529 D26 0.01421 -0.00386 0.00000 0.08007 0.07919 0.09340 D27 3.05788 -0.00062 0.00000 -0.03882 -0.03800 3.01988 D28 -2.89720 -0.00648 0.00000 0.06690 0.06608 -2.83113 D29 0.14646 -0.00323 0.00000 -0.05199 -0.05111 0.09535 Item Value Threshold Converged? Maximum Force 0.041484 0.000450 NO RMS Force 0.010467 0.000300 NO Maximum Displacement 0.335622 0.001800 NO RMS Displacement 0.137617 0.001200 NO Predicted change in Energy=-1.194672D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.835732 1.070477 0.680525 2 6 0 1.188406 -0.971614 -0.212884 3 6 0 0.038009 -1.535762 -0.671436 4 6 0 -1.625774 -0.224219 0.666911 5 6 0 -1.302521 0.678311 -0.293561 6 6 0 -0.062737 1.405083 -0.281604 7 1 0 0.616861 0.558278 1.614088 8 1 0 1.827050 -0.385849 -0.866368 9 1 0 -0.316748 -1.293603 -1.666322 10 1 0 -2.561847 -0.763087 0.627078 11 1 0 -1.889584 0.722536 -1.216310 12 1 0 0.179559 2.023717 -1.139322 13 1 0 -1.159300 -0.255579 1.641561 14 1 0 -0.305679 -2.504658 -0.351201 15 1 0 1.674594 -1.342069 0.680205 16 1 0 1.795580 1.571037 0.776677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.256700 0.000000 3 C 3.042473 1.360862 0.000000 4 C 2.781266 3.041751 2.505891 0.000000 5 C 2.382177 2.988893 2.615708 1.357041 0.000000 6 C 1.358271 2.686776 2.968280 2.448958 1.437152 7 H 1.087103 2.450522 3.153362 2.557119 2.708793 8 H 2.344456 1.085370 2.135642 3.781410 3.354811 9 H 3.524880 2.116991 1.083648 2.881164 2.597050 10 H 3.861134 3.848820 3.007061 1.080832 2.123936 11 H 3.338621 3.653906 3.018677 2.124255 1.094561 12 H 2.156635 3.293641 3.592888 3.402194 2.173015 13 H 2.581118 3.076263 2.902132 1.080983 2.153453 14 H 3.892155 2.145145 1.076769 2.824819 3.335912 15 H 2.554226 1.082230 2.131398 3.484565 3.727381 16 H 1.086790 2.795168 3.852049 3.865314 3.397146 6 7 8 9 10 6 C 0.000000 7 H 2.184624 0.000000 8 H 2.668460 2.916950 0.000000 9 H 3.043825 3.881002 2.461669 0.000000 10 H 3.431066 3.581114 4.651355 3.252936 0.000000 11 H 2.162618 3.784230 3.894142 2.596370 2.461115 12 H 1.084940 3.149605 2.931678 3.395388 4.289726 13 H 2.767456 1.953935 3.901917 3.567839 1.803851 14 H 3.917900 3.754333 3.050128 1.787826 3.013369 15 H 3.389725 2.366909 1.824688 3.077983 4.276152 16 H 2.144957 1.765309 2.555384 4.316982 4.945471 11 12 13 14 15 11 H 0.000000 12 H 2.445476 0.000000 13 H 3.107643 3.836801 0.000000 14 H 3.697560 4.621988 3.123800 0.000000 15 H 4.534614 4.107837 3.183649 2.517318 0.000000 16 H 4.274620 2.547056 3.579925 4.722148 2.917213 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 0.349958 -1.465302 0.487974 2 6 0 -1.599912 -0.428644 0.023173 3 6 0 -1.416254 0.871318 -0.335037 4 6 0 0.837466 1.265656 0.687085 5 6 0 1.180547 0.571208 -0.427185 6 6 0 0.993841 -0.849506 -0.537263 7 1 0 0.242031 -1.084405 1.500428 8 1 0 -1.642773 -1.216748 -0.721867 9 1 0 -1.179892 1.114082 -1.364353 10 1 0 0.980919 2.335712 0.738052 11 1 0 1.416438 1.109209 -1.350752 12 1 0 1.182924 -1.320753 -1.496049 13 1 0 0.693525 0.810208 1.656813 14 1 0 -1.906007 1.689836 0.164563 15 1 0 -2.032819 -0.688206 0.980482 16 1 0 0.171782 -2.537316 0.500212 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1906784 3.6350926 2.5026095 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 143.0252050794 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998248 -0.004703 -0.041984 0.041428 Ang= -6.78 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) = 0.116527897680 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0056 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 0.000623865 0.038841311 0.007246126 2 6 -0.003280146 -0.036555235 -0.016486791 3 6 0.041078853 -0.011939100 -0.012397726 4 6 -0.019800975 0.023218756 -0.003413937 5 6 -0.016591685 -0.016178740 0.000869944 6 6 0.015337162 -0.006085686 0.014164692 7 1 -0.003017028 -0.003395070 -0.005375156 8 1 -0.003017261 0.005047122 0.004617263 9 1 -0.006617952 0.003699784 0.003323720 10 1 0.003180996 -0.005521864 -0.001431669 11 1 -0.001974052 0.003779032 0.002356962 12 1 0.000204549 0.003233862 0.002450605 13 1 0.004362215 -0.005715799 -0.003266593 14 1 -0.010890609 0.007908734 0.011846043 15 1 -0.000713186 0.003638301 0.001095559 16 1 0.001115254 -0.003975408 -0.005599041 ------------------------------------------------------------------- Cartesian Forces: Max 0.041078853 RMS 0.012765271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043964960 RMS 0.011889518 Search for a saddle point. Step number 33 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 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 --- -0.03470 0.00033 0.00972 0.02048 0.02214 Eigenvalues --- 0.02501 0.02626 0.03152 0.03626 0.04224 Eigenvalues --- 0.04748 0.05265 0.05578 0.07547 0.08221 Eigenvalues --- 0.10166 0.10679 0.11036 0.11526 0.12278 Eigenvalues --- 0.12369 0.13934 0.15098 0.16011 0.18962 Eigenvalues --- 0.24273 0.24678 0.25071 0.25366 0.25769 Eigenvalues --- 0.26441 0.26570 0.27022 0.27269 0.28015 Eigenvalues --- 0.40679 0.42068 0.45148 0.59074 0.85464 Eigenvalues --- 0.94922 1.03583 Eigenvectors required to have negative eigenvalues: R1 D12 D19 D24 D13 1 -0.66342 -0.26568 -0.21293 0.20711 -0.20542 D20 D25 A3 D15 A8 1 0.20229 0.19859 0.19119 0.18360 0.15865 RFO step: Lambda0=3.051905702D-02 Lambda=-3.32586909D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.519 Iteration 1 RMS(Cart)= 0.11997503 RMS(Int)= 0.00644797 Iteration 2 RMS(Cart)= 0.00967426 RMS(Int)= 0.00170326 Iteration 3 RMS(Cart)= 0.00005670 RMS(Int)= 0.00170312 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00170312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26454 0.03127 0.00000 -0.22090 -0.22090 4.04365 R2 2.56676 0.00099 0.00000 0.03178 0.03178 2.59854 R3 2.05433 -0.00241 0.00000 0.01381 0.01381 2.06814 R4 2.05373 -0.00134 0.00000 0.00411 0.00411 2.05785 R5 2.57166 -0.02072 0.00000 0.01233 0.01233 2.58399 R6 2.05105 -0.00183 0.00000 0.00305 0.00305 2.05410 R7 2.04512 -0.00066 0.00000 0.00504 0.00504 2.05016 R8 2.04780 -0.00006 0.00000 -0.00276 -0.00276 2.04504 R9 2.03480 -0.00012 0.00000 0.00005 0.00005 2.03485 R10 2.56444 -0.01079 0.00000 0.00611 0.00611 2.57054 R11 2.04248 0.00005 0.00000 -0.00008 -0.00008 2.04239 R12 2.04276 -0.00090 0.00000 -0.00030 -0.00030 2.04246 R13 2.71582 0.02684 0.00000 -0.00612 -0.00612 2.70970 R14 2.06842 -0.00078 0.00000 -0.00414 -0.00414 2.06428 R15 2.05024 -0.00005 0.00000 0.00481 0.00481 2.05505 A1 1.61668 0.04226 0.00000 0.11668 0.11667 1.73335 A2 1.51586 -0.01529 0.00000 0.02639 0.02978 1.54564 A3 1.88997 -0.02545 0.00000 0.01499 0.01312 1.90309 A4 2.20333 -0.00003 0.00000 -0.03907 -0.04616 2.15718 A5 2.13344 -0.00852 0.00000 0.00450 -0.00253 2.13091 A6 1.89531 0.00602 0.00000 -0.02567 -0.02945 1.86586 A7 1.95672 0.00862 0.00000 -0.03077 -0.03058 1.92614 A8 1.41208 -0.00502 0.00000 0.10461 0.10481 1.51689 A9 1.62408 -0.00801 0.00000 0.04053 0.04045 1.66453 A10 2.11562 0.00280 0.00000 -0.02086 -0.02165 2.09397 A11 2.11289 -0.00056 0.00000 -0.03141 -0.03224 2.08065 A12 2.00122 -0.00097 0.00000 0.01694 0.01206 2.01328 A13 2.08686 0.00534 0.00000 0.01831 0.01764 2.10450 A14 2.14436 0.00320 0.00000 0.00465 0.00398 2.14834 A15 1.94941 -0.00184 0.00000 0.00537 0.00463 1.95404 A16 2.10807 0.00331 0.00000 0.00506 0.00490 2.11298 A17 2.15874 0.00118 0.00000 0.00859 0.00843 2.16717 A18 1.97414 -0.00120 0.00000 -0.00503 -0.00519 1.96895 A19 2.13641 0.01785 0.00000 -0.01432 -0.01439 2.12202 A20 2.08953 -0.00806 0.00000 0.00909 0.00902 2.09856 A21 2.03674 -0.00859 0.00000 0.00953 0.00946 2.04620 A22 2.03975 0.04396 0.00000 0.05794 0.05787 2.09762 A23 2.15644 -0.02279 0.00000 -0.03594 -0.03600 2.12044 A24 2.06511 -0.01888 0.00000 -0.02773 -0.02782 2.03730 D1 -0.69130 -0.00059 0.00000 0.02477 0.02423 -0.66707 D2 1.40482 0.00098 0.00000 0.04010 0.03837 1.44319 D3 -2.88003 0.00128 0.00000 0.04961 0.05048 -2.82955 D4 1.51078 -0.00233 0.00000 -0.01796 -0.01654 1.49424 D5 -2.67628 -0.00076 0.00000 -0.00263 -0.00240 -2.67868 D6 -0.67795 -0.00046 0.00000 0.00688 0.00971 -0.66823 D7 -2.87784 -0.00238 0.00000 -0.03552 -0.03662 -2.91445 D8 -0.78171 -0.00081 0.00000 -0.02019 -0.02248 -0.80419 D9 1.21662 -0.00051 0.00000 -0.01068 -0.01036 1.20626 D10 1.17103 0.01402 0.00000 -0.07266 -0.07449 1.09654 D11 -1.74312 0.00411 0.00000 -0.04055 -0.04246 -1.78558 D12 -0.36525 0.00206 0.00000 -0.18997 -0.18743 -0.55268 D13 3.00378 -0.00785 0.00000 -0.15786 -0.15540 2.84838 D14 -3.12949 0.00998 0.00000 0.02983 0.02923 -3.10026 D15 0.23954 0.00006 0.00000 0.06194 0.06126 0.30080 D16 1.47676 -0.00315 0.00000 0.03956 0.03918 1.51594 D17 -2.17543 0.01192 0.00000 0.10703 0.10681 -2.06862 D18 -0.14079 -0.00350 0.00000 -0.06263 -0.06230 -0.20309 D19 2.49021 0.01157 0.00000 0.00484 0.00532 2.49553 D20 -2.91852 -0.00749 0.00000 0.04998 0.04980 -2.86872 D21 -0.28753 0.00759 0.00000 0.11745 0.11743 -0.17010 D22 -3.13149 0.00291 0.00000 0.07146 0.07147 -3.06002 D23 -0.21330 0.00820 0.00000 0.09586 0.09589 -0.11741 D24 0.33970 -0.00939 0.00000 0.03968 0.03966 0.37936 D25 -3.02529 -0.00410 0.00000 0.06409 0.06408 -2.96122 D26 0.09340 -0.00220 0.00000 -0.00466 -0.00461 0.08879 D27 3.01988 0.00607 0.00000 -0.03692 -0.03697 2.98291 D28 -2.83113 -0.00728 0.00000 -0.02845 -0.02840 -2.85952 D29 0.09535 0.00100 0.00000 -0.06070 -0.06075 0.03460 Item Value Threshold Converged? Maximum Force 0.043965 0.000450 NO RMS Force 0.011890 0.000300 NO Maximum Displacement 0.391646 0.001800 NO RMS Displacement 0.120485 0.001200 NO Predicted change in Energy=-7.547780D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.883524 1.010128 0.614120 2 6 0 1.235747 -0.946039 -0.178420 3 6 0 0.058443 -1.518257 -0.573727 4 6 0 -1.651221 -0.269187 0.561730 5 6 0 -1.355882 0.738509 -0.302946 6 6 0 -0.099405 1.427559 -0.252176 7 1 0 0.678938 0.549583 1.585601 8 1 0 1.880755 -0.468748 -0.911696 9 1 0 -0.332403 -1.343117 -1.567556 10 1 0 -2.568879 -0.832584 0.469047 11 1 0 -1.991904 0.921863 -1.171926 12 1 0 0.116710 2.111542 -1.069542 13 1 0 -1.168404 -0.409110 1.518540 14 1 0 -0.326851 -2.427282 -0.143951 15 1 0 1.738020 -1.324785 0.705478 16 1 0 1.834414 1.532922 0.705462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.139806 0.000000 3 C 2.912811 1.367386 0.000000 4 C 2.839775 3.056229 2.402580 0.000000 5 C 2.435102 3.093501 2.677056 1.360273 0.000000 6 C 1.375087 2.724342 2.967515 2.439165 1.433911 7 H 1.094410 2.378800 3.053468 2.673637 2.782587 8 H 2.347266 1.086985 2.129910 3.832188 3.507687 9 H 3.431610 2.132243 1.082188 2.725155 2.641953 10 H 3.916085 3.860992 2.908667 1.080788 2.129711 11 H 3.386124 3.859254 3.242831 2.130782 1.092369 12 H 2.153099 3.375669 3.663969 3.384450 2.154394 13 H 2.653794 2.991306 2.667010 1.080822 2.161016 14 H 3.722293 2.153365 1.076794 2.628557 3.332629 15 H 2.488037 1.084898 2.120089 3.552732 3.853094 16 H 1.088967 2.699055 3.755009 3.926565 3.438890 6 7 8 9 10 6 C 0.000000 7 H 2.180386 0.000000 8 H 2.819926 2.952601 0.000000 9 H 3.075900 3.814121 2.468348 0.000000 10 H 3.424428 3.702079 4.673123 3.067609 0.000000 11 H 2.164075 3.856934 4.122986 2.835596 2.470582 12 H 1.087486 3.131390 3.129644 3.519146 4.271712 13 H 2.766143 2.082369 3.899613 3.330955 1.800582 14 H 3.863061 3.586737 3.049396 1.789441 2.818779 15 H 3.445088 2.325838 1.835327 3.074683 4.341376 16 H 2.160516 1.754060 2.573719 4.258322 5.004049 11 12 13 14 15 11 H 0.000000 12 H 2.423236 0.000000 13 H 3.112596 3.834498 0.000000 14 H 3.878905 4.653428 2.746836 0.000000 15 H 4.741773 4.193768 3.153860 2.490125 0.000000 16 H 4.305658 2.536918 3.667357 4.590837 2.859332 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 -0.221718 -1.452265 0.480423 2 6 0 -1.675232 0.019067 -0.068439 3 6 0 -1.062848 1.204869 -0.366104 4 6 0 1.114359 1.048628 0.637762 5 6 0 1.402038 0.160476 -0.351565 6 6 0 0.772592 -1.126486 -0.411810 7 1 0 -0.264012 -1.071575 1.505615 8 1 0 -1.970061 -0.655651 -0.868044 9 1 0 -0.698598 1.400553 -1.366185 10 1 0 1.536478 2.043567 0.634113 11 1 0 1.978430 0.476475 -1.224025 12 1 0 0.942155 -1.712228 -1.312244 13 1 0 0.693031 0.775681 1.594924 14 1 0 -1.244789 2.114146 0.181252 15 1 0 -2.253431 -0.063399 0.845830 16 1 0 -0.694353 -2.433296 0.487160 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2815324 3.6589577 2.4496527 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 143.0180340349 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988065 0.014863 0.034513 0.149382 Ang= 17.72 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) = 0.116854364068 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 1.0056 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 -0.014418134 0.035369407 0.011550877 2 6 -0.004020737 -0.029764644 -0.013214964 3 6 0.025816572 -0.010502972 -0.007670667 4 6 -0.012529740 0.014189326 -0.002490814 5 6 -0.004616768 -0.009811775 0.004404250 6 6 0.018172585 -0.009327648 0.008150968 7 1 -0.002679466 -0.004890960 -0.007698903 8 1 -0.001967997 0.006148204 0.005046130 9 1 -0.004259530 0.003906142 0.002391147 10 1 0.001913090 -0.003261622 -0.001313598 11 1 -0.000784022 0.002175752 0.001898842 12 1 0.001040385 0.002542599 0.002153673 13 1 0.004022222 -0.003146900 -0.003399538 14 1 -0.006948917 0.006655495 0.008586851 15 1 0.000614381 0.005488249 0.000875924 16 1 0.000646077 -0.005768651 -0.009270178 ------------------------------------------------------------------- Cartesian Forces: Max 0.035369407 RMS 0.010286047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024391799 RMS 0.007037800 Search for a saddle point. Step number 34 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 29 30 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 --- -0.04493 0.00095 0.00843 0.02078 0.02321 Eigenvalues --- 0.02460 0.02705 0.03260 0.03780 0.04461 Eigenvalues --- 0.04630 0.05695 0.05715 0.08050 0.08685 Eigenvalues --- 0.10334 0.10734 0.11078 0.11597 0.12462 Eigenvalues --- 0.12685 0.14252 0.14998 0.16077 0.19176 Eigenvalues --- 0.24285 0.24682 0.25076 0.25382 0.25772 Eigenvalues --- 0.26448 0.26572 0.27071 0.27299 0.28044 Eigenvalues --- 0.41129 0.42893 0.45672 0.59608 0.85466 Eigenvalues --- 0.95316 1.04903 Eigenvectors required to have negative eigenvalues: R1 D12 D24 D20 D25 1 0.66057 0.27245 -0.25650 -0.22892 -0.21289 D19 D13 A3 D15 D10 1 0.20304 0.17345 -0.16813 -0.16805 0.16701 RFO step: Lambda0=1.700384892D-02 Lambda=-1.55128780D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.666 Iteration 1 RMS(Cart)= 0.11956054 RMS(Int)= 0.00734362 Iteration 2 RMS(Cart)= 0.01237699 RMS(Int)= 0.00099118 Iteration 3 RMS(Cart)= 0.00006204 RMS(Int)= 0.00099074 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00099074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04365 0.01951 0.00000 -0.24201 -0.24201 3.80163 R2 2.59854 -0.01310 0.00000 -0.02193 -0.02193 2.57661 R3 2.06814 -0.00428 0.00000 -0.00144 -0.00144 2.06670 R4 2.05785 -0.00298 0.00000 0.00117 0.00117 2.05902 R5 2.58399 -0.01356 0.00000 0.00790 0.00790 2.59189 R6 2.05410 -0.00187 0.00000 0.00272 0.00272 2.05682 R7 2.05016 -0.00092 0.00000 -0.00248 -0.00248 2.04768 R8 2.04504 -0.00003 0.00000 -0.00028 -0.00028 2.04476 R9 2.03485 0.00030 0.00000 0.00267 0.00267 2.03752 R10 2.57054 -0.00891 0.00000 0.00874 0.00874 2.57928 R11 2.04239 0.00019 0.00000 0.00007 0.00007 2.04247 R12 2.04246 -0.00081 0.00000 -0.00008 -0.00008 2.04238 R13 2.70970 0.01047 0.00000 -0.01775 -0.01775 2.69195 R14 2.06428 -0.00069 0.00000 -0.00325 -0.00325 2.06103 R15 2.05505 0.00019 0.00000 0.00797 0.00797 2.06302 A1 1.73335 0.02439 0.00000 0.12035 0.12207 1.85542 A2 1.54564 -0.01181 0.00000 0.01893 0.02084 1.56648 A3 1.90309 -0.01569 0.00000 -0.03569 -0.03415 1.86894 A4 2.15718 0.00038 0.00000 -0.03614 -0.04115 2.11602 A5 2.13091 -0.00667 0.00000 -0.04987 -0.05160 2.07931 A6 1.86586 0.00629 0.00000 0.02480 0.02301 1.88887 A7 1.92614 0.00471 0.00000 -0.02637 -0.02615 1.89999 A8 1.51689 -0.00516 0.00000 0.06523 0.06527 1.58216 A9 1.66453 -0.00657 0.00000 0.02239 0.02247 1.68700 A10 2.09397 0.00369 0.00000 -0.02063 -0.02064 2.07333 A11 2.08065 0.00057 0.00000 0.01226 0.01212 2.09278 A12 2.01328 -0.00135 0.00000 -0.02001 -0.02169 1.99159 A13 2.10450 0.00302 0.00000 0.01275 0.01261 2.11711 A14 2.14834 0.00115 0.00000 0.00186 0.00172 2.15006 A15 1.95404 -0.00021 0.00000 -0.00387 -0.00402 1.95002 A16 2.11298 0.00256 0.00000 0.00920 0.00917 2.12215 A17 2.16717 -0.00060 0.00000 -0.00881 -0.00883 2.15833 A18 1.96895 0.00002 0.00000 -0.00346 -0.00348 1.96547 A19 2.12202 0.01024 0.00000 -0.01065 -0.01067 2.11135 A20 2.09856 -0.00484 0.00000 -0.00633 -0.00634 2.09222 A21 2.04620 -0.00501 0.00000 0.01512 0.01510 2.06130 A22 2.09762 0.02063 0.00000 0.01837 0.01804 2.11566 A23 2.12044 -0.01119 0.00000 -0.02215 -0.02244 2.09800 A24 2.03730 -0.00803 0.00000 -0.00706 -0.00744 2.02986 D1 -0.66707 -0.00285 0.00000 -0.01594 -0.01699 -0.68406 D2 1.44319 -0.00019 0.00000 -0.01629 -0.01790 1.42529 D3 -2.82955 -0.00185 0.00000 -0.03162 -0.03223 -2.86178 D4 1.49424 -0.00266 0.00000 -0.03967 -0.03815 1.45610 D5 -2.67868 0.00000 0.00000 -0.04002 -0.03906 -2.71774 D6 -0.66823 -0.00166 0.00000 -0.05535 -0.05339 -0.72162 D7 -2.91445 -0.00144 0.00000 -0.00958 -0.00993 -2.92438 D8 -0.80419 0.00122 0.00000 -0.00993 -0.01084 -0.81503 D9 1.20626 -0.00044 0.00000 -0.02525 -0.02517 1.18108 D10 1.09654 0.00514 0.00000 -0.09346 -0.09389 1.00265 D11 -1.78558 -0.00024 0.00000 -0.04286 -0.04350 -1.82908 D12 -0.55268 0.00289 0.00000 -0.19047 -0.18852 -0.74120 D13 2.84838 -0.00248 0.00000 -0.13988 -0.13813 2.71026 D14 -3.10026 0.00097 0.00000 -0.06903 -0.07024 3.11268 D15 0.30080 -0.00441 0.00000 -0.01843 -0.01985 0.28096 D16 1.51594 -0.00257 0.00000 0.08697 0.08695 1.60290 D17 -2.06862 0.00835 0.00000 0.11575 0.11576 -1.95286 D18 -0.20309 -0.00086 0.00000 0.03224 0.03235 -0.17075 D19 2.49553 0.01006 0.00000 0.06101 0.06115 2.55668 D20 -2.86872 -0.00730 0.00000 0.10399 0.10386 -2.76487 D21 -0.17010 0.00361 0.00000 0.13276 0.13266 -0.03744 D22 -3.06002 0.00242 0.00000 0.10322 0.10319 -2.95683 D23 -0.11741 0.00422 0.00000 0.09379 0.09383 -0.02358 D24 0.37936 -0.00603 0.00000 0.11682 0.11678 0.49614 D25 -2.96122 -0.00423 0.00000 0.10738 0.10742 -2.85380 D26 0.08879 -0.00359 0.00000 0.00171 0.00178 0.09057 D27 2.98291 0.00081 0.00000 -0.04897 -0.04912 2.93380 D28 -2.85952 -0.00529 0.00000 0.01311 0.01326 -2.84627 D29 0.03460 -0.00088 0.00000 -0.03757 -0.03764 -0.00304 Item Value Threshold Converged? Maximum Force 0.024392 0.000450 NO RMS Force 0.007038 0.000300 NO Maximum Displacement 0.420346 0.001800 NO RMS Displacement 0.122826 0.001200 NO Predicted change in Energy= 5.172481D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.897121 0.940463 0.557116 2 6 0 1.248262 -0.909979 -0.149747 3 6 0 0.050336 -1.499072 -0.464613 4 6 0 -1.641557 -0.317861 0.446627 5 6 0 -1.372143 0.794038 -0.297710 6 6 0 -0.113600 1.454207 -0.200243 7 1 0 0.705791 0.520300 1.548542 8 1 0 1.858396 -0.500850 -0.952876 9 1 0 -0.367497 -1.426206 -1.460061 10 1 0 -2.517755 -0.923466 0.263038 11 1 0 -2.038307 1.075897 -1.113981 12 1 0 0.099094 2.205238 -0.963481 13 1 0 -1.192455 -0.517748 1.409143 14 1 0 -0.356032 -2.337189 0.078487 15 1 0 1.817068 -1.263954 0.701908 16 1 0 1.854878 1.459182 0.585888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.011738 0.000000 3 C 2.777103 1.371567 0.000000 4 C 2.835573 3.009538 2.255686 0.000000 5 C 2.429347 3.129231 2.703637 1.364896 0.000000 6 C 1.363482 2.728844 2.969616 2.427615 1.424518 7 H 1.093650 2.285642 2.925796 2.725211 2.793097 8 H 2.298154 1.088425 2.122246 3.773827 3.541520 9 H 3.356991 2.143383 1.082040 2.546982 2.699974 10 H 3.901550 3.788596 2.730548 1.080827 2.139319 11 H 3.380480 3.959165 3.378546 2.129664 1.090650 12 H 2.132772 3.418673 3.738068 3.374063 2.144592 13 H 2.686755 2.922513 2.453261 1.080779 2.160188 14 H 3.541536 2.159346 1.078208 2.421938 3.313395 15 H 2.393057 1.083584 2.130116 3.594766 3.925001 16 H 1.089586 2.553834 3.620938 3.924581 3.411279 6 7 8 9 10 6 C 0.000000 7 H 2.145188 0.000000 8 H 2.877060 2.937404 0.000000 9 H 3.154106 3.740659 2.463356 0.000000 10 H 3.412905 3.758755 4.561552 2.800969 0.000000 11 H 2.163916 3.863650 4.206707 3.028515 2.474571 12 H 1.091705 3.085022 3.227719 3.694819 4.259230 13 H 2.764535 2.168021 3.858382 3.120607 1.798495 14 H 3.809349 3.384342 3.056066 1.788058 2.589541 15 H 3.453948 2.266118 1.822731 3.077785 4.370267 16 H 2.119654 1.768786 2.491894 4.177359 4.990107 11 12 13 14 15 11 H 0.000000 12 H 2.422095 0.000000 13 H 3.101826 3.835635 0.000000 14 H 3.987629 4.682571 2.404291 0.000000 15 H 4.861715 4.214291 3.180288 2.502568 0.000000 16 H 4.265367 2.457625 3.724546 4.422444 2.725869 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 -0.381206 -1.362574 0.455296 2 6 0 -1.658527 0.076332 -0.132147 3 6 0 -0.954014 1.232858 -0.349642 4 6 0 1.106426 1.049579 0.549868 5 6 0 1.466698 0.030586 -0.283678 6 6 0 0.748445 -1.199583 -0.290630 7 1 0 -0.441588 -0.990449 1.481915 8 1 0 -1.959341 -0.523323 -0.989231 9 1 0 -0.560688 1.475975 -1.327907 10 1 0 1.529217 2.039242 0.449861 11 1 0 2.181293 0.212843 -1.087204 12 1 0 0.965800 -1.882002 -1.114573 13 1 0 0.619338 0.900134 1.503018 14 1 0 -1.053104 2.109697 0.269928 15 1 0 -2.328713 0.003394 0.716196 16 1 0 -0.919144 -2.308696 0.403597 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4721877 3.7727790 2.4506587 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 143.9247860817 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999213 0.017055 0.021136 0.028896 Ang= 4.55 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) = 0.117960990017 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 1.0056 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 0.011387080 0.011130216 0.028398525 2 6 0.004235571 -0.001955318 -0.006232020 3 6 -0.004705334 -0.012497473 -0.003658836 4 6 -0.002437045 -0.003183981 0.000682505 5 6 0.005336064 0.003192481 -0.000765136 6 6 -0.015660806 -0.001618808 -0.020894067 7 1 -0.001819495 -0.003983435 -0.002594393 8 1 0.000844139 0.002762776 0.001676914 9 1 -0.001491980 0.003424732 0.000526549 10 1 0.000186143 -0.000568506 -0.000671338 11 1 -0.000321450 0.002206500 0.001003282 12 1 -0.000197038 0.002501674 0.002198568 13 1 0.002310659 -0.000360964 -0.000393121 14 1 -0.001068970 0.001757611 0.004419902 15 1 0.000562833 0.002698580 0.001839855 16 1 0.002839630 -0.005506084 -0.005537190 ------------------------------------------------------------------- Cartesian Forces: Max 0.028398525 RMS 0.006817883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019275066 RMS 0.003496677 Search for a saddle point. Step number 35 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.07683 0.00152 0.01237 0.02001 0.02325 Eigenvalues --- 0.02563 0.02926 0.03183 0.03769 0.04500 Eigenvalues --- 0.04701 0.05749 0.05939 0.08303 0.09003 Eigenvalues --- 0.10397 0.10740 0.11114 0.11650 0.12474 Eigenvalues --- 0.12888 0.14576 0.15535 0.16230 0.19400 Eigenvalues --- 0.24293 0.24682 0.25078 0.25391 0.25785 Eigenvalues --- 0.26452 0.26574 0.27080 0.27302 0.28056 Eigenvalues --- 0.41363 0.43544 0.46650 0.59875 0.85653 Eigenvalues --- 0.95634 1.05548 Eigenvectors required to have negative eigenvalues: R1 D24 D12 D25 D20 1 0.67651 -0.27283 0.26151 -0.23761 -0.22084 D13 D10 D19 A3 A9 1 0.18296 0.17121 0.16735 -0.14190 -0.13156 RFO step: Lambda0=1.852934386D-04 Lambda=-6.35962882D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07318713 RMS(Int)= 0.00290534 Iteration 2 RMS(Cart)= 0.00317289 RMS(Int)= 0.00046820 Iteration 3 RMS(Cart)= 0.00000849 RMS(Int)= 0.00046813 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80163 0.00372 0.00000 -0.04713 -0.04713 3.75450 R2 2.57661 0.01928 0.00000 0.08695 0.08695 2.66356 R3 2.06670 -0.00050 0.00000 -0.01056 -0.01056 2.05614 R4 2.05902 -0.00027 0.00000 -0.01114 -0.01114 2.04787 R5 2.59189 0.00919 0.00000 0.01991 0.01991 2.61179 R6 2.05682 0.00027 0.00000 -0.00270 -0.00270 2.05412 R7 2.04768 0.00086 0.00000 0.00531 0.00531 2.05299 R8 2.04476 0.00032 0.00000 -0.00398 -0.00398 2.04078 R9 2.03752 0.00126 0.00000 0.00341 0.00341 2.04093 R10 2.57928 0.00313 0.00000 0.00109 0.00109 2.58037 R11 2.04247 0.00028 0.00000 -0.00167 -0.00167 2.04079 R12 2.04238 0.00068 0.00000 0.00528 0.00528 2.04766 R13 2.69195 -0.00507 0.00000 -0.02858 -0.02858 2.66337 R14 2.06103 0.00002 0.00000 0.00563 0.00563 2.06666 R15 2.06302 0.00015 0.00000 -0.00811 -0.00811 2.05492 A1 1.85542 -0.00215 0.00000 0.01612 0.01588 1.87129 A2 1.56648 -0.00355 0.00000 -0.00884 -0.00859 1.55789 A3 1.86894 -0.00193 0.00000 -0.08518 -0.08554 1.78341 A4 2.11602 0.00192 0.00000 -0.02691 -0.02714 2.08889 A5 2.07931 0.00124 0.00000 -0.00540 -0.00679 2.07252 A6 1.88887 0.00187 0.00000 0.08474 0.08430 1.97317 A7 1.89999 0.00218 0.00000 0.03448 0.03400 1.93399 A8 1.58216 -0.00244 0.00000 0.02276 0.02176 1.60392 A9 1.68700 -0.00310 0.00000 -0.06110 -0.06095 1.62605 A10 2.07333 0.00339 0.00000 0.02166 0.02069 2.09402 A11 2.09278 -0.00109 0.00000 -0.00110 -0.00060 2.09218 A12 1.99159 -0.00067 0.00000 -0.02042 -0.02013 1.97145 A13 2.11711 0.00088 0.00000 0.00442 0.00310 2.12020 A14 2.15006 -0.00176 0.00000 -0.01990 -0.02123 2.12883 A15 1.95002 0.00211 0.00000 0.04975 0.04838 1.99840 A16 2.12215 0.00064 0.00000 0.01015 0.01013 2.13228 A17 2.15833 -0.00100 0.00000 -0.01902 -0.01904 2.13929 A18 1.96547 0.00088 0.00000 0.01310 0.01307 1.97854 A19 2.11135 -0.00068 0.00000 0.02728 0.02713 2.13847 A20 2.09222 0.00102 0.00000 -0.00908 -0.00923 2.08299 A21 2.06130 -0.00047 0.00000 -0.01260 -0.01276 2.04854 A22 2.11566 -0.00075 0.00000 -0.00719 -0.00793 2.10773 A23 2.09800 0.00111 0.00000 -0.00377 -0.00462 2.09339 A24 2.02986 0.00004 0.00000 0.03009 0.02943 2.05929 D1 -0.68406 -0.00354 0.00000 -0.02069 -0.02072 -0.70478 D2 1.42529 -0.00040 0.00000 0.01939 0.02002 1.44532 D3 -2.86178 -0.00160 0.00000 -0.00217 -0.00176 -2.86354 D4 1.45610 -0.00313 0.00000 -0.04926 -0.04965 1.40645 D5 -2.71774 0.00001 0.00000 -0.00919 -0.00891 -2.72665 D6 -0.72162 -0.00119 0.00000 -0.03075 -0.03070 -0.75232 D7 -2.92438 -0.00251 0.00000 0.02831 0.02763 -2.89675 D8 -0.81503 0.00063 0.00000 0.06839 0.06837 -0.74666 D9 1.18108 -0.00057 0.00000 0.04683 0.04659 1.22767 D10 1.00265 -0.00247 0.00000 -0.01678 -0.01703 0.98562 D11 -1.82908 -0.00397 0.00000 -0.09480 -0.09462 -1.92370 D12 -0.74120 0.00259 0.00000 -0.00575 -0.00577 -0.74698 D13 2.71026 0.00108 0.00000 -0.08377 -0.08336 2.62690 D14 3.11268 -0.00597 0.00000 -0.12030 -0.12068 2.99200 D15 0.28096 -0.00748 0.00000 -0.19832 -0.19827 0.08269 D16 1.60290 -0.00097 0.00000 0.02553 0.02566 1.62856 D17 -1.95286 0.00323 0.00000 0.13974 0.14009 -1.81277 D18 -0.17075 -0.00091 0.00000 -0.03426 -0.03466 -0.20540 D19 2.55668 0.00329 0.00000 0.07995 0.07977 2.63645 D20 -2.76487 -0.00397 0.00000 -0.02840 -0.02846 -2.79333 D21 -0.03744 0.00022 0.00000 0.08582 0.08597 0.04853 D22 -2.95683 0.00106 0.00000 0.07925 0.07924 -2.87760 D23 -0.02358 0.00021 0.00000 0.10916 0.10918 0.08560 D24 0.49614 -0.00125 0.00000 0.05961 0.05959 0.55573 D25 -2.85380 -0.00209 0.00000 0.08952 0.08953 -2.76427 D26 0.09057 -0.00438 0.00000 -0.02731 -0.02772 0.06285 D27 2.93380 -0.00274 0.00000 0.04238 0.04278 2.97658 D28 -2.84627 -0.00372 0.00000 -0.05700 -0.05740 -2.90367 D29 -0.00304 -0.00208 0.00000 0.01270 0.01311 0.01007 Item Value Threshold Converged? Maximum Force 0.019275 0.000450 NO RMS Force 0.003497 0.000300 NO Maximum Displacement 0.227054 0.001800 NO RMS Displacement 0.072438 0.001200 NO Predicted change in Energy=-3.689640D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.918456 0.924900 0.555298 2 6 0 1.253495 -0.901283 -0.151929 3 6 0 0.063462 -1.541291 -0.442470 4 6 0 -1.654280 -0.328128 0.395375 5 6 0 -1.379740 0.821128 -0.288987 6 6 0 -0.135822 1.477662 -0.199438 7 1 0 0.712856 0.493372 1.532737 8 1 0 1.873111 -0.514936 -0.957143 9 1 0 -0.367180 -1.509002 -1.432301 10 1 0 -2.499307 -0.954752 0.151361 11 1 0 -2.076159 1.166133 -1.058401 12 1 0 0.061025 2.294379 -0.889869 13 1 0 -1.222961 -0.546849 1.365045 14 1 0 -0.344521 -2.308726 0.198639 15 1 0 1.828980 -1.198720 0.720195 16 1 0 1.900188 1.379112 0.489926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.986798 0.000000 3 C 2.794397 1.382101 0.000000 4 C 2.866116 3.013835 2.263710 0.000000 5 C 2.450569 3.149510 2.772618 1.365472 0.000000 6 C 1.409494 2.755330 3.035269 2.433186 1.409393 7 H 1.088060 2.252877 2.909125 2.751688 2.793754 8 H 2.296078 1.086995 2.143157 3.782418 3.579461 9 H 3.395186 2.152965 1.079935 2.528139 2.786027 10 H 3.921398 3.765417 2.695264 1.079940 2.145014 11 H 3.410269 4.022747 3.505352 2.127032 1.093629 12 H 2.167757 3.489814 3.861675 3.386985 2.146470 13 H 2.721654 2.925691 2.431236 1.083576 2.152154 14 H 3.489793 2.158112 1.080012 2.382633 3.332483 15 H 2.316465 1.086394 2.141542 3.605071 3.923534 16 H 1.083688 2.455685 3.573748 3.944344 3.417013 6 7 8 9 10 6 C 0.000000 7 H 2.165528 0.000000 8 H 2.929229 2.926155 0.000000 9 H 3.239389 3.737302 2.496566 0.000000 10 H 3.409657 3.784607 4.532136 2.713144 0.000000 11 H 2.144708 3.865903 4.293365 3.196367 2.478050 12 H 1.087415 3.088290 3.343716 3.865656 4.265714 13 H 2.779950 2.203989 3.870302 3.079488 1.807892 14 H 3.812972 3.278660 3.077565 1.816601 2.545307 15 H 3.445170 2.183834 1.811898 3.090733 4.372318 16 H 2.151807 1.811560 2.383728 4.144528 4.991703 11 12 13 14 15 11 H 0.000000 12 H 2.422580 0.000000 13 H 3.087936 3.847835 0.000000 14 H 4.080854 4.747409 2.288312 0.000000 15 H 4.899596 4.233168 3.186709 2.495644 0.000000 16 H 4.272471 2.474686 3.772164 4.327090 2.589075 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 -0.352395 -1.376721 0.456767 2 6 0 -1.657605 -0.008644 -0.153280 3 6 0 -1.037801 1.212497 -0.339990 4 6 0 1.057452 1.118061 0.511701 5 6 0 1.489132 0.074540 -0.255911 6 6 0 0.836110 -1.174317 -0.273413 7 1 0 -0.436468 -0.985381 1.468528 8 1 0 -1.941680 -0.610591 -1.012652 9 1 0 -0.655987 1.509320 -1.305585 10 1 0 1.400276 2.129640 0.352164 11 1 0 2.265215 0.246719 -1.006961 12 1 0 1.143263 -1.900345 -1.022420 13 1 0 0.569541 0.975617 1.468669 14 1 0 -1.142672 2.021256 0.368062 15 1 0 -2.308024 -0.159932 0.703644 16 1 0 -0.902825 -2.298809 0.311304 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4722244 3.7211871 2.3964690 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 143.5429225646 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999734 0.003078 0.004670 -0.022366 Ang= 2.64 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) = 0.116068552300 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 1.0055 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 -0.016564387 0.010557022 -0.005075027 2 6 0.000407266 0.003281832 -0.002365041 3 6 -0.006141918 0.000940160 0.004178372 4 6 0.004828866 -0.011432470 0.003422471 5 6 0.002403188 0.008754527 -0.006208768 6 6 0.014137180 -0.012744263 0.006747603 7 1 -0.000770722 0.000135041 -0.000027894 8 1 -0.000689093 0.000690243 -0.000942491 9 1 -0.000321015 0.000736989 0.000319641 10 1 -0.001110299 0.001252689 0.000524120 11 1 0.000066935 0.000502675 -0.000080050 12 1 0.001080548 0.000180991 0.000863003 13 1 0.000854872 -0.000477294 -0.000907127 14 1 0.000903262 -0.000634338 -0.000260851 15 1 0.000342825 -0.001150969 0.000167577 16 1 0.000572493 -0.000592837 -0.000355542 ------------------------------------------------------------------- Cartesian Forces: Max 0.016564387 RMS 0.004984384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024462303 RMS 0.005206542 Search for a saddle point. Step number 36 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.08319 0.00191 0.00823 0.01806 0.02289 Eigenvalues --- 0.02603 0.02979 0.03235 0.03783 0.04510 Eigenvalues --- 0.04875 0.05739 0.06560 0.08280 0.08974 Eigenvalues --- 0.10526 0.10773 0.11202 0.11869 0.12665 Eigenvalues --- 0.13061 0.14349 0.15330 0.16141 0.19334 Eigenvalues --- 0.24290 0.24682 0.25077 0.25391 0.25856 Eigenvalues --- 0.26450 0.26574 0.27081 0.27328 0.28051 Eigenvalues --- 0.41388 0.43868 0.47336 0.59921 0.85654 Eigenvalues --- 0.95719 1.06932 Eigenvectors required to have negative eigenvalues: R1 D24 D25 D12 D13 1 0.67167 -0.29195 -0.26742 0.25025 0.21302 D20 D10 D19 D11 A8 1 -0.20787 0.16748 0.13609 0.13025 -0.12250 RFO step: Lambda0=7.265094242D-04 Lambda=-4.87214351D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07229254 RMS(Int)= 0.00328147 Iteration 2 RMS(Cart)= 0.00533589 RMS(Int)= 0.00158402 Iteration 3 RMS(Cart)= 0.00002120 RMS(Int)= 0.00158399 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00158399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.75450 -0.00487 0.00000 0.08144 0.08144 3.83594 R2 2.66356 -0.02446 0.00000 -0.08811 -0.08811 2.57545 R3 2.05614 0.00007 0.00000 -0.00569 -0.00569 2.05045 R4 2.04787 0.00029 0.00000 0.00757 0.00757 2.05544 R5 2.61179 0.00341 0.00000 -0.00355 -0.00355 2.60824 R6 2.05412 0.00055 0.00000 -0.00329 -0.00329 2.05083 R7 2.05299 0.00063 0.00000 -0.00235 -0.00235 2.05063 R8 2.04078 -0.00014 0.00000 0.00083 0.00083 2.04162 R9 2.04093 -0.00005 0.00000 -0.00131 -0.00131 2.03962 R10 2.58037 0.00957 0.00000 0.02027 0.02027 2.60064 R11 2.04079 0.00002 0.00000 -0.00066 -0.00066 2.04014 R12 2.04766 -0.00038 0.00000 -0.00355 -0.00355 2.04412 R13 2.66337 -0.00536 0.00000 -0.00196 -0.00196 2.66141 R14 2.06666 0.00017 0.00000 -0.00596 -0.00596 2.06070 R15 2.05492 -0.00022 0.00000 0.00791 0.00791 2.06282 A1 1.87129 -0.01852 0.00000 -0.09352 -0.09528 1.77602 A2 1.55789 0.00282 0.00000 0.03962 0.04158 1.59947 A3 1.78341 0.01042 0.00000 -0.07277 -0.07633 1.70708 A4 2.08889 0.00250 0.00000 0.03509 0.03450 2.12339 A5 2.07252 0.00217 0.00000 -0.00404 -0.01378 2.05874 A6 1.97317 -0.00099 0.00000 0.04936 0.04870 2.02187 A7 1.93399 -0.00916 0.00000 -0.00656 -0.00661 1.92739 A8 1.60392 0.00234 0.00000 -0.00497 -0.00501 1.59891 A9 1.62605 0.00506 0.00000 -0.02567 -0.02571 1.60034 A10 2.09402 0.00241 0.00000 -0.00824 -0.00841 2.08561 A11 2.09218 -0.00103 0.00000 0.00284 0.00250 2.09468 A12 1.97145 -0.00004 0.00000 0.02680 0.02655 1.99801 A13 2.12020 0.00021 0.00000 0.00159 0.00154 2.12174 A14 2.12883 -0.00063 0.00000 0.00362 0.00357 2.13240 A15 1.99840 0.00036 0.00000 -0.00066 -0.00071 1.99769 A16 2.13228 -0.00096 0.00000 -0.00101 -0.00104 2.13123 A17 2.13929 0.00039 0.00000 0.00141 0.00138 2.14067 A18 1.97854 0.00046 0.00000 -0.00397 -0.00400 1.97454 A19 2.13847 -0.00819 0.00000 -0.03904 -0.03905 2.09942 A20 2.08299 0.00388 0.00000 0.01800 0.01799 2.10098 A21 2.04854 0.00390 0.00000 0.02279 0.02278 2.07133 A22 2.10773 -0.00998 0.00000 0.01376 0.01234 2.12006 A23 2.09339 0.00449 0.00000 0.00177 0.00033 2.09372 A24 2.05929 0.00498 0.00000 0.00410 0.00268 2.06197 D1 -0.70478 -0.00280 0.00000 -0.11256 -0.10987 -0.81465 D2 1.44532 -0.00166 0.00000 -0.12594 -0.12334 1.32197 D3 -2.86354 -0.00122 0.00000 -0.10095 -0.09837 -2.96192 D4 1.40645 -0.00232 0.00000 -0.07731 -0.07708 1.32937 D5 -2.72665 -0.00118 0.00000 -0.09069 -0.09055 -2.81720 D6 -0.75232 -0.00074 0.00000 -0.06571 -0.06558 -0.81790 D7 -2.89675 -0.00186 0.00000 -0.02335 -0.02607 -2.92282 D8 -0.74666 -0.00072 0.00000 -0.03673 -0.03955 -0.78620 D9 1.22767 -0.00028 0.00000 -0.01175 -0.01457 1.21310 D10 0.98562 -0.00732 0.00000 0.09443 0.09322 1.07883 D11 -1.92370 -0.00547 0.00000 -0.00463 -0.00586 -1.92955 D12 -0.74698 -0.00014 0.00000 0.09053 0.09151 -0.65546 D13 2.62690 0.00171 0.00000 -0.00853 -0.00756 2.61934 D14 2.99200 -0.00648 0.00000 -0.07174 -0.07150 2.92051 D15 0.08269 -0.00463 0.00000 -0.17080 -0.17057 -0.08788 D16 1.62856 -0.00096 0.00000 0.03172 0.03175 1.66031 D17 -1.81277 -0.00111 0.00000 0.05021 0.05025 -1.76252 D18 -0.20540 0.00113 0.00000 0.04719 0.04720 -0.15820 D19 2.63645 0.00098 0.00000 0.06568 0.06570 2.70215 D20 -2.79333 -0.00157 0.00000 -0.00435 -0.00440 -2.79773 D21 0.04853 -0.00173 0.00000 0.01415 0.01410 0.06263 D22 -2.87760 -0.00030 0.00000 -0.02218 -0.02217 -2.89977 D23 0.08560 -0.00259 0.00000 -0.00797 -0.00797 0.07762 D24 0.55573 0.00009 0.00000 -0.00613 -0.00613 0.54960 D25 -2.76427 -0.00220 0.00000 0.00807 0.00807 -2.75620 D26 0.06285 -0.00365 0.00000 0.00272 0.00265 0.06549 D27 2.97658 -0.00548 0.00000 0.09956 0.09964 3.07622 D28 -2.90367 -0.00143 0.00000 -0.01091 -0.01099 -2.91466 D29 0.01007 -0.00326 0.00000 0.08593 0.08600 0.09607 Item Value Threshold Converged? Maximum Force 0.024462 0.000450 NO RMS Force 0.005207 0.000300 NO Maximum Displacement 0.171918 0.001800 NO RMS Displacement 0.073317 0.001200 NO Predicted change in Energy=-2.472138D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.875731 0.938840 0.623521 2 6 0 1.239854 -0.881228 -0.198205 3 6 0 0.054124 -1.535430 -0.464812 4 6 0 -1.635658 -0.319344 0.437050 5 6 0 -1.340125 0.783761 -0.330900 6 6 0 -0.093879 1.426704 -0.200651 7 1 0 0.636085 0.492409 1.583002 8 1 0 1.799105 -0.434957 -1.014203 9 1 0 -0.407940 -1.493561 -1.440495 10 1 0 -2.473959 -0.963321 0.217808 11 1 0 -1.997833 1.078134 -1.149376 12 1 0 0.128110 2.259834 -0.870131 13 1 0 -1.243710 -0.457156 1.435778 14 1 0 -0.332759 -2.309668 0.180023 15 1 0 1.845244 -1.179508 0.651547 16 1 0 1.879211 1.347492 0.528082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.029894 0.000000 3 C 2.825159 1.380222 0.000000 4 C 2.815116 2.997971 2.268829 0.000000 5 C 2.417641 3.073449 2.709338 1.376201 0.000000 6 C 1.362870 2.665595 2.977570 2.415043 1.408357 7 H 1.085051 2.328973 2.940127 2.670761 2.766462 8 H 2.328536 1.085253 2.134908 3.730563 3.436124 9 H 3.438684 2.152547 1.080377 2.532045 2.699327 10 H 3.873402 3.737942 2.680389 1.079593 2.153824 11 H 3.379340 3.902107 3.392620 2.144962 1.090476 12 H 2.129544 3.399077 3.817563 3.386999 2.150645 13 H 2.664695 3.002970 2.541514 1.081699 2.161093 14 H 3.494273 2.157917 1.079321 2.392697 3.293195 15 H 2.329836 1.085148 2.140338 3.592015 3.868618 16 H 1.087693 2.429705 3.553593 3.891136 3.379315 6 7 8 9 10 6 C 0.000000 7 H 2.141769 0.000000 8 H 2.776876 2.993008 0.000000 9 H 3.188071 3.765049 2.484636 0.000000 10 H 3.398840 3.695304 4.478403 2.701769 0.000000 11 H 2.155602 3.840115 4.089554 3.037453 2.502684 12 H 1.091598 3.065892 3.174095 3.834141 4.282885 13 H 2.747534 2.111155 3.906613 3.169478 1.803653 14 H 3.763303 3.280037 3.079864 1.815973 2.529588 15 H 3.358389 2.263841 1.825160 3.090648 4.346306 16 H 2.104854 1.841029 2.358429 4.144627 4.938240 11 12 13 14 15 11 H 0.000000 12 H 2.448270 0.000000 13 H 3.099812 3.818526 0.000000 14 H 4.002121 4.711217 2.416310 0.000000 15 H 4.807234 4.134383 3.267789 2.498658 0.000000 16 H 4.232953 2.419447 3.719315 4.288214 2.530242 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 -0.333756 -1.370179 0.510447 2 6 0 -1.632423 0.035124 -0.167090 3 6 0 -0.992215 1.248040 -0.321950 4 6 0 1.094390 1.055491 0.547871 5 6 0 1.436940 0.048160 -0.324981 6 6 0 0.738620 -1.174754 -0.307620 7 1 0 -0.366044 -0.960745 1.514767 8 1 0 -1.867685 -0.560611 -1.043175 9 1 0 -0.589296 1.557207 -1.275514 10 1 0 1.448480 2.067743 0.423421 11 1 0 2.142385 0.236495 -1.134929 12 1 0 0.997605 -1.926200 -1.055846 13 1 0 0.698645 0.862157 1.535839 14 1 0 -1.080900 2.041629 0.404194 15 1 0 -2.295744 -0.124746 0.676708 16 1 0 -0.956779 -2.244221 0.334466 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4334899 3.8184574 2.4833555 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 144.1304761766 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 -0.005893 -0.009420 0.014471 Ang= -2.09 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) = 0.116198775781 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 1.0055 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 0.014611196 0.003167761 0.008769327 2 6 -0.004162435 -0.013421639 -0.005483914 3 6 0.004633238 0.000343805 0.005446492 4 6 -0.002329957 0.004577868 -0.007249145 5 6 -0.010289604 -0.008723421 0.005824969 6 6 -0.010198928 0.017190098 -0.009439177 7 1 0.002040384 -0.002522081 -0.000058931 8 1 0.000517850 0.001135993 0.000414902 9 1 -0.000402145 0.000788902 0.000720778 10 1 -0.001226893 0.001403394 0.000149660 11 1 0.000564831 -0.000338713 -0.000143202 12 1 0.000641357 -0.002115550 -0.002868543 13 1 0.003732245 -0.002448999 -0.002348032 14 1 0.000403303 -0.000167273 0.000216848 15 1 0.000533932 0.000249417 -0.000189219 16 1 0.000931626 0.000880438 0.006237188 ------------------------------------------------------------------- Cartesian Forces: Max 0.017190098 RMS 0.005514948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026730430 RMS 0.004934954 Search for a saddle point. Step number 37 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.09670 -0.00402 0.01503 0.01960 0.02395 Eigenvalues --- 0.02610 0.03017 0.03220 0.03789 0.04497 Eigenvalues --- 0.04862 0.05685 0.06768 0.08288 0.08815 Eigenvalues --- 0.10594 0.10809 0.11352 0.12021 0.12686 Eigenvalues --- 0.13784 0.14363 0.15453 0.16082 0.19258 Eigenvalues --- 0.24285 0.24683 0.25076 0.25394 0.25905 Eigenvalues --- 0.26451 0.26576 0.27076 0.27320 0.28044 Eigenvalues --- 0.41427 0.44221 0.49614 0.60364 0.85628 Eigenvalues --- 0.96282 1.07063 Eigenvectors required to have negative eigenvalues: R1 D24 D12 D25 D10 1 -0.67642 0.28424 -0.27058 0.24803 -0.19385 D20 D13 D19 A3 A9 1 0.18874 -0.18707 -0.17230 0.14339 0.12168 RFO step: Lambda0=8.916123240D-04 Lambda=-5.70424591D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11505556 RMS(Int)= 0.01175086 Iteration 2 RMS(Cart)= 0.01482875 RMS(Int)= 0.00054569 Iteration 3 RMS(Cart)= 0.00016037 RMS(Int)= 0.00053024 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00053024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.83594 0.00974 0.00000 -0.11827 -0.11827 3.71768 R2 2.57545 0.02673 0.00000 0.09602 0.09602 2.67147 R3 2.05045 0.00053 0.00000 0.00785 0.00785 2.05830 R4 2.05544 0.00064 0.00000 -0.00842 -0.00842 2.04702 R5 2.60824 -0.00567 0.00000 0.01249 0.01249 2.62073 R6 2.05083 0.00042 0.00000 0.00418 0.00418 2.05501 R7 2.05063 0.00008 0.00000 -0.00426 -0.00426 2.04638 R8 2.04162 -0.00045 0.00000 0.00050 0.00050 2.04211 R9 2.03962 0.00010 0.00000 0.00068 0.00068 2.04030 R10 2.60064 -0.00814 0.00000 -0.02996 -0.02996 2.57068 R11 2.04014 0.00009 0.00000 -0.00079 -0.00079 2.03935 R12 2.04412 -0.00050 0.00000 0.00882 0.00882 2.05294 R13 2.66141 0.01132 0.00000 -0.00268 -0.00268 2.65873 R14 2.06070 -0.00032 0.00000 0.00334 0.00334 2.06404 R15 2.06282 0.00028 0.00000 -0.00755 -0.00755 2.05527 A1 1.77602 0.00980 0.00000 0.02128 0.02061 1.79663 A2 1.59947 -0.00851 0.00000 0.01423 0.01476 1.61424 A3 1.70708 0.00119 0.00000 0.06167 0.06024 1.76731 A4 2.12339 0.00192 0.00000 -0.03715 -0.03798 2.08542 A5 2.05874 -0.00149 0.00000 0.03145 0.02872 2.08746 A6 2.02187 -0.00164 0.00000 -0.03630 -0.03786 1.98401 A7 1.92739 -0.00118 0.00000 -0.02859 -0.02849 1.89889 A8 1.59891 -0.00088 0.00000 0.06664 0.06671 1.66561 A9 1.60034 0.00095 0.00000 -0.00684 -0.00683 1.59351 A10 2.08561 0.00300 0.00000 -0.03373 -0.03344 2.05217 A11 2.09468 -0.00200 0.00000 0.01067 0.01039 2.10507 A12 1.99801 -0.00050 0.00000 0.01086 0.01049 2.00849 A13 2.12174 0.00043 0.00000 -0.00850 -0.00873 2.11302 A14 2.13240 -0.00061 0.00000 -0.00254 -0.00277 2.12963 A15 1.99769 0.00028 0.00000 0.00190 0.00166 1.99935 A16 2.13123 -0.00122 0.00000 0.01174 0.01174 2.14297 A17 2.14067 0.00106 0.00000 -0.00893 -0.00893 2.13174 A18 1.97454 0.00080 0.00000 -0.00289 -0.00288 1.97166 A19 2.09942 0.00634 0.00000 0.02210 0.02118 2.12060 A20 2.10098 -0.00382 0.00000 -0.00954 -0.01048 2.09050 A21 2.07133 -0.00276 0.00000 -0.00134 -0.00226 2.06906 A22 2.12006 0.00865 0.00000 -0.02508 -0.02533 2.09473 A23 2.09372 -0.00316 0.00000 0.01040 0.01014 2.10386 A24 2.06197 -0.00550 0.00000 0.01005 0.00979 2.07176 D1 -0.81465 -0.00317 0.00000 -0.18019 -0.17956 -0.99421 D2 1.32197 -0.00059 0.00000 -0.19444 -0.19423 1.12774 D3 -2.96192 -0.00108 0.00000 -0.18085 -0.18041 3.14086 D4 1.32937 -0.00180 0.00000 -0.21127 -0.21120 1.11817 D5 -2.81720 0.00079 0.00000 -0.22552 -0.22587 -3.04306 D6 -0.81790 0.00029 0.00000 -0.21193 -0.21205 -1.02995 D7 -2.92282 -0.00476 0.00000 -0.23954 -0.23963 3.12073 D8 -0.78620 -0.00218 0.00000 -0.25379 -0.25430 -1.04051 D9 1.21310 -0.00267 0.00000 -0.24020 -0.24049 0.97261 D10 1.07883 -0.00494 0.00000 -0.00223 -0.00283 1.07600 D11 -1.92955 -0.00451 0.00000 0.03824 0.03763 -1.89192 D12 -0.65546 -0.00165 0.00000 -0.02195 -0.02144 -0.67690 D13 2.61934 -0.00123 0.00000 0.01852 0.01903 2.63837 D14 2.92051 0.00189 0.00000 0.09548 0.09557 3.01608 D15 -0.08788 0.00232 0.00000 0.13595 0.13604 0.04816 D16 1.66031 -0.00047 0.00000 0.17004 0.17011 1.83042 D17 -1.76252 -0.00002 0.00000 0.13022 0.13033 -1.63219 D18 -0.15820 -0.00015 0.00000 0.12296 0.12293 -0.03527 D19 2.70215 0.00030 0.00000 0.08314 0.08314 2.78530 D20 -2.79773 -0.00114 0.00000 0.14721 0.14711 -2.65062 D21 0.06263 -0.00069 0.00000 0.10738 0.10732 0.16995 D22 -2.89977 -0.00051 0.00000 -0.04588 -0.04580 -2.94557 D23 0.07762 -0.00243 0.00000 0.03373 0.03365 0.11127 D24 0.54960 -0.00326 0.00000 -0.04509 -0.04500 0.50459 D25 -2.75620 -0.00518 0.00000 0.03453 0.03444 -2.72175 D26 0.06549 -0.00545 0.00000 0.05577 0.05588 0.12137 D27 3.07622 -0.00573 0.00000 0.01610 0.01624 3.09246 D28 -2.91466 -0.00345 0.00000 -0.02169 -0.02183 -2.93648 D29 0.09607 -0.00372 0.00000 -0.06136 -0.06146 0.03461 Item Value Threshold Converged? Maximum Force 0.026730 0.000450 NO RMS Force 0.004935 0.000300 NO Maximum Displacement 0.393467 0.001800 NO RMS Displacement 0.124173 0.001200 NO Predicted change in Energy=-4.086583D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890320 0.870711 0.637815 2 6 0 1.261652 -0.846043 -0.248288 3 6 0 0.077009 -1.559096 -0.355433 4 6 0 -1.670980 -0.297207 0.352641 5 6 0 -1.334799 0.806156 -0.368550 6 6 0 -0.095762 1.449332 -0.193650 7 1 0 0.591106 0.382073 1.564138 8 1 0 1.669123 -0.407334 -1.156079 9 1 0 -0.438006 -1.645903 -1.301480 10 1 0 -2.528656 -0.909082 0.118920 11 1 0 -2.001071 1.162347 -1.157350 12 1 0 0.145044 2.300231 -0.826786 13 1 0 -1.283043 -0.474937 1.351696 14 1 0 -0.225993 -2.280797 0.388237 15 1 0 1.994744 -1.104765 0.505570 16 1 0 1.880912 1.307312 0.676636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.967310 0.000000 3 C 2.748086 1.386832 0.000000 4 C 2.829420 3.043463 2.269185 0.000000 5 C 2.442968 3.079900 2.754595 1.360347 0.000000 6 C 1.413681 2.667265 3.017724 2.414569 1.406939 7 H 1.089207 2.289714 2.777982 2.654465 2.761203 8 H 2.336234 1.087466 2.121890 3.666695 3.334113 9 H 3.443640 2.153561 1.080639 2.464817 2.772578 10 H 3.889256 3.808576 2.727090 1.079178 2.145918 11 H 3.415817 3.937688 3.516780 2.125871 1.092243 12 H 2.178077 3.388291 3.888600 3.381667 2.152248 13 H 2.654035 3.028719 2.437095 1.086368 2.145490 14 H 3.352678 2.162584 1.079679 2.454361 3.366223 15 H 2.267101 1.082896 2.150686 3.756737 3.937202 16 H 1.083235 2.424027 3.540554 3.910932 3.418240 6 7 8 9 10 6 C 0.000000 7 H 2.168098 0.000000 8 H 2.736476 3.030655 0.000000 9 H 3.305283 3.658350 2.448507 0.000000 10 H 3.402762 3.672691 4.415736 2.632728 0.000000 11 H 2.154363 3.838581 3.991770 3.217175 2.489584 12 H 1.087602 3.097551 3.124446 4.017120 4.282840 13 H 2.738711 2.071722 3.874118 3.020694 1.805484 14 H 3.777488 3.023454 3.079974 1.817466 2.693770 15 H 3.373801 2.302488 1.831261 3.078398 4.544110 16 H 2.164441 1.818605 2.518673 4.244031 4.966663 11 12 13 14 15 11 H 0.000000 12 H 2.451501 0.000000 13 H 3.080840 3.806149 0.000000 14 H 4.170729 4.753921 2.303637 0.000000 15 H 4.885861 4.097629 3.443327 2.515649 0.000000 16 H 4.295848 2.501880 3.693606 4.170941 2.420813 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 -0.438962 -1.300209 0.539385 2 6 0 -1.623230 0.053295 -0.258016 3 6 0 -0.972855 1.278123 -0.247467 4 6 0 1.160700 1.032982 0.485369 5 6 0 1.455093 -0.020781 -0.323000 6 6 0 0.720764 -1.219477 -0.264984 7 1 0 -0.452689 -0.808457 1.511168 8 1 0 -1.728362 -0.452732 -1.214816 9 1 0 -0.557135 1.696589 -1.152920 10 1 0 1.585474 2.014846 0.343475 11 1 0 2.225354 0.082879 -1.090430 12 1 0 0.965159 -2.016113 -0.963926 13 1 0 0.716639 0.901175 1.468036 14 1 0 -1.099651 1.986677 0.557258 15 1 0 -2.399878 -0.164899 0.464392 16 1 0 -1.063972 -2.183570 0.490031 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5110969 3.7619189 2.4539384 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 143.9869652209 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999791 0.006941 0.007311 0.017768 Ang= 2.34 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) = 0.115509343913 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 1.0055 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 -0.014037755 0.006824534 -0.013209370 2 6 -0.005716962 0.005586324 0.000233954 3 6 -0.006773123 -0.001165975 0.003072406 4 6 0.003547817 -0.020050155 0.007960124 5 6 0.001102922 0.018185044 -0.005012534 6 6 0.012600834 -0.006876059 0.009717392 7 1 0.000494199 0.000732113 -0.000007742 8 1 0.003235180 -0.000081108 0.000336080 9 1 -0.000506708 0.000654260 0.000674214 10 1 -0.000405795 0.000413290 -0.000603446 11 1 0.001610864 -0.000322693 -0.001899743 12 1 0.001753163 -0.001702270 0.000317038 13 1 0.000649223 -0.001261477 -0.001523950 14 1 0.000955493 -0.000186391 -0.000399286 15 1 0.001820820 -0.001922045 -0.000044741 16 1 -0.000330172 0.001172608 0.000389605 ------------------------------------------------------------------- Cartesian Forces: Max 0.020050155 RMS 0.005975472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024570377 RMS 0.005780087 Search for a saddle point. Step number 38 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 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 0 Eigenvalues --- -0.10275 0.00376 0.01499 0.01985 0.02384 Eigenvalues --- 0.02604 0.03078 0.03248 0.03797 0.04512 Eigenvalues --- 0.04865 0.05730 0.06884 0.08344 0.08966 Eigenvalues --- 0.10645 0.10827 0.11324 0.12046 0.12707 Eigenvalues --- 0.13825 0.14484 0.15639 0.16184 0.19346 Eigenvalues --- 0.24288 0.24683 0.25077 0.25407 0.25921 Eigenvalues --- 0.26454 0.26576 0.27083 0.27340 0.28054 Eigenvalues --- 0.41570 0.44617 0.49860 0.60741 0.85738 Eigenvalues --- 0.96503 1.08236 Eigenvectors required to have negative eigenvalues: R1 D24 D12 D25 D20 1 -0.68061 0.27144 -0.25950 0.24359 0.21198 D10 D13 A3 D19 A9 1 -0.18948 -0.17114 0.14952 -0.14846 0.11796 RFO step: Lambda0=1.509577361D-03 Lambda=-3.95148809D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03912833 RMS(Int)= 0.00067219 Iteration 2 RMS(Cart)= 0.00131549 RMS(Int)= 0.00015819 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00015819 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.71768 -0.00558 0.00000 0.09818 0.09818 3.81586 R2 2.67147 -0.02457 0.00000 -0.05517 -0.05517 2.61630 R3 2.05830 -0.00047 0.00000 0.00030 0.00030 2.05860 R4 2.04702 0.00018 0.00000 0.00281 0.00281 2.04983 R5 2.62073 0.00550 0.00000 -0.00668 -0.00668 2.61406 R6 2.05501 0.00090 0.00000 0.00029 0.00029 2.05531 R7 2.04638 0.00166 0.00000 0.00277 0.00277 2.04915 R8 2.04211 -0.00040 0.00000 -0.00025 -0.00025 2.04186 R9 2.04030 -0.00042 0.00000 -0.00118 -0.00118 2.03912 R10 2.57068 0.01911 0.00000 0.02370 0.02370 2.59438 R11 2.03935 0.00022 0.00000 0.00075 0.00075 2.04010 R12 2.05294 -0.00096 0.00000 -0.00822 -0.00822 2.04472 R13 2.65873 -0.00421 0.00000 0.00622 0.00622 2.66495 R14 2.06404 0.00028 0.00000 -0.00192 -0.00192 2.06212 R15 2.05527 -0.00113 0.00000 0.00381 0.00381 2.05908 A1 1.79663 -0.01326 0.00000 -0.00239 -0.00231 1.79432 A2 1.61424 -0.00097 0.00000 -0.05143 -0.05129 1.56295 A3 1.76731 0.01166 0.00000 0.01118 0.01120 1.77851 A4 2.08542 0.00164 0.00000 0.01549 0.01491 2.10032 A5 2.08746 0.00107 0.00000 0.00583 0.00562 2.09308 A6 1.98401 -0.00101 0.00000 0.00008 -0.00013 1.98388 A7 1.89889 -0.00903 0.00000 0.00523 0.00522 1.90412 A8 1.66561 0.00252 0.00000 -0.04330 -0.04320 1.62242 A9 1.59351 0.00532 0.00000 0.01176 0.01166 1.60517 A10 2.05217 0.00321 0.00000 0.01896 0.01881 2.07099 A11 2.10507 -0.00082 0.00000 0.01061 0.01044 2.11551 A12 2.00849 -0.00169 0.00000 -0.01874 -0.01880 1.98969 A13 2.11302 0.00077 0.00000 0.00228 0.00228 2.11530 A14 2.12963 -0.00095 0.00000 0.00122 0.00122 2.13085 A15 1.99935 0.00018 0.00000 -0.00237 -0.00237 1.99698 A16 2.14297 -0.00144 0.00000 -0.01537 -0.01540 2.12758 A17 2.13174 0.00157 0.00000 0.01051 0.01049 2.14224 A18 1.97166 0.00020 0.00000 0.00844 0.00842 1.98008 A19 2.12060 -0.00699 0.00000 -0.00437 -0.00489 2.11571 A20 2.09050 0.00425 0.00000 0.00751 0.00697 2.09747 A21 2.06906 0.00226 0.00000 -0.00745 -0.00795 2.06112 A22 2.09473 -0.01238 0.00000 0.01263 0.01261 2.10734 A23 2.10386 0.00537 0.00000 -0.00375 -0.00378 2.10008 A24 2.07176 0.00643 0.00000 -0.01103 -0.01105 2.06071 D1 -0.99421 -0.00056 0.00000 0.06544 0.06528 -0.92893 D2 1.12774 0.00124 0.00000 0.06822 0.06812 1.19587 D3 3.14086 0.00034 0.00000 0.04768 0.04751 -3.09482 D4 1.11817 -0.00164 0.00000 0.06602 0.06615 1.18433 D5 -3.04306 0.00016 0.00000 0.06880 0.06900 -2.97406 D6 -1.02995 -0.00075 0.00000 0.04826 0.04838 -0.98157 D7 3.12073 -0.00128 0.00000 0.05536 0.05533 -3.10713 D8 -1.04051 0.00052 0.00000 0.05814 0.05817 -0.98233 D9 0.97261 -0.00039 0.00000 0.03759 0.03755 1.01017 D10 1.07600 -0.01151 0.00000 -0.02100 -0.02111 1.05489 D11 -1.89192 -0.00822 0.00000 -0.00553 -0.00562 -1.89754 D12 -0.67690 -0.00271 0.00000 0.03682 0.03696 -0.63994 D13 2.63837 0.00058 0.00000 0.05229 0.05245 2.69081 D14 3.01608 -0.00579 0.00000 -0.00607 -0.00614 3.00994 D15 0.04816 -0.00251 0.00000 0.00940 0.00935 0.05751 D16 1.83042 -0.00093 0.00000 -0.05392 -0.05401 1.77641 D17 -1.63219 -0.00086 0.00000 -0.05003 -0.05012 -1.68231 D18 -0.03527 0.00016 0.00000 -0.01338 -0.01330 -0.04858 D19 2.78530 0.00022 0.00000 -0.00949 -0.00941 2.77589 D20 -2.65062 -0.00084 0.00000 -0.03031 -0.03030 -2.68093 D21 0.16995 -0.00077 0.00000 -0.02642 -0.02641 0.14354 D22 -2.94557 0.00318 0.00000 0.02721 0.02732 -2.91825 D23 0.11127 -0.00340 0.00000 -0.03344 -0.03354 0.07773 D24 0.50459 0.00182 0.00000 0.01111 0.01121 0.51581 D25 -2.72175 -0.00477 0.00000 -0.04954 -0.04965 -2.77140 D26 0.12137 -0.00682 0.00000 -0.02425 -0.02412 0.09725 D27 3.09246 -0.01011 0.00000 -0.03877 -0.03861 3.05385 D28 -2.93648 -0.00041 0.00000 0.03498 0.03482 -2.90166 D29 0.03461 -0.00370 0.00000 0.02045 0.02032 0.05493 Item Value Threshold Converged? Maximum Force 0.024570 0.000450 NO RMS Force 0.005780 0.000300 NO Maximum Displacement 0.098184 0.001800 NO RMS Displacement 0.039009 0.001200 NO Predicted change in Energy=-1.321930D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.886646 0.917165 0.629537 2 6 0 1.248372 -0.872066 -0.233732 3 6 0 0.054063 -1.555146 -0.377059 4 6 0 -1.651673 -0.312861 0.376850 5 6 0 -1.334421 0.808716 -0.348572 6 6 0 -0.093464 1.458324 -0.184914 7 1 0 0.614952 0.407059 1.552950 8 1 0 1.699342 -0.419542 -1.113941 9 1 0 -0.451209 -1.605022 -1.330846 10 1 0 -2.497705 -0.934534 0.125386 11 1 0 -1.983230 1.137526 -1.162026 12 1 0 0.138999 2.293585 -0.844893 13 1 0 -1.260669 -0.498372 1.368548 14 1 0 -0.276448 -2.288932 0.341748 15 1 0 1.961101 -1.142169 0.537570 16 1 0 1.876945 1.359269 0.651431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.019264 0.000000 3 C 2.796203 1.383299 0.000000 4 C 2.831939 3.015922 2.240800 0.000000 5 C 2.429320 3.083673 2.741631 1.372887 0.000000 6 C 1.384485 2.689540 3.023192 2.425014 1.410231 7 H 1.089365 2.286835 2.808875 2.653127 2.752665 8 H 2.342430 1.087621 2.130619 3.669215 3.361268 9 H 3.463291 2.151619 1.080508 2.454998 2.751555 10 H 3.890602 3.763770 2.673786 1.079574 2.148670 11 H 3.390346 3.917071 3.466586 2.140489 1.091228 12 H 2.151152 3.409630 3.877992 3.390092 2.149916 13 H 2.675975 3.000373 2.427434 1.082018 2.159263 14 H 3.422669 2.159575 1.079056 2.407765 3.345335 15 H 2.324601 1.084364 2.154969 3.710219 3.930861 16 H 1.084725 2.481425 3.588106 3.914404 3.408223 6 7 8 9 10 6 C 0.000000 7 H 2.151088 0.000000 8 H 2.757467 2.995243 0.000000 9 H 3.290172 3.674432 2.465214 0.000000 10 H 3.406234 3.677831 4.406399 2.599675 0.000000 11 H 2.151483 3.828215 3.998514 3.145975 2.493100 12 H 1.089621 3.087906 3.141356 3.972862 4.279533 13 H 2.757584 2.090876 3.864017 3.027644 1.807193 14 H 3.788507 3.087065 3.085027 1.815447 2.610592 15 H 3.392018 2.289809 1.821592 3.086172 4.482629 16 H 2.142847 1.819909 2.512419 4.258725 4.967476 11 12 13 14 15 11 H 0.000000 12 H 2.437397 0.000000 13 H 3.098719 3.827978 0.000000 14 H 4.112792 4.751861 2.286726 0.000000 15 H 4.862447 4.127430 3.388924 2.521911 0.000000 16 H 4.270684 2.476366 3.716141 4.247631 2.505442 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 -0.318006 -1.363222 0.521947 2 6 0 -1.631338 -0.030040 -0.236479 3 6 0 -1.042000 1.221166 -0.262606 4 6 0 1.061041 1.110186 0.502956 5 6 0 1.449440 0.078127 -0.314858 6 6 0 0.802516 -1.174123 -0.268919 7 1 0 -0.395420 -0.874446 1.492422 8 1 0 -1.734249 -0.577754 -1.170470 9 1 0 -0.647923 1.635184 -1.179552 10 1 0 1.400952 2.122535 0.344558 11 1 0 2.176765 0.251929 -1.109571 12 1 0 1.095935 -1.929822 -0.996998 13 1 0 0.625551 0.950173 1.480458 14 1 0 -1.197455 1.944531 0.522848 15 1 0 -2.377087 -0.284437 0.508495 16 1 0 -0.876981 -2.290459 0.455563 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4470936 3.7992764 2.4487844 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 143.9564931505 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999404 -0.002680 -0.000739 -0.034410 Ang= -3.96 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) = 0.113973121094 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 1.0054 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 -0.002142580 0.005166516 0.002952056 2 6 -0.004284854 -0.003761261 -0.004896455 3 6 0.001773823 -0.000218895 0.002727472 4 6 0.002277108 -0.002051551 -0.003397514 5 6 -0.004073526 0.000158161 0.002201887 6 6 0.002818277 0.001622227 -0.001247235 7 1 0.001111429 0.000132545 0.000070628 8 1 0.001339798 0.000079486 0.000688891 9 1 -0.000488075 0.000893640 0.000365303 10 1 -0.001066011 0.000922669 0.000371259 11 1 0.000253925 -0.000331422 -0.000164358 12 1 0.000838347 -0.000692455 -0.000220446 13 1 0.001297333 -0.000456502 -0.000461490 14 1 0.001136525 -0.000890806 0.000072701 15 1 -0.000821120 0.000133110 0.000571513 16 1 0.000029602 -0.000705462 0.000365789 ------------------------------------------------------------------- Cartesian Forces: Max 0.005166516 RMS 0.001913525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004032043 RMS 0.001364393 Search for a saddle point. Step number 39 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 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 0 0 Eigenvalues --- -0.11172 0.00480 0.01511 0.02018 0.02451 Eigenvalues --- 0.02640 0.03070 0.03255 0.03783 0.04474 Eigenvalues --- 0.04981 0.05856 0.06965 0.08304 0.08978 Eigenvalues --- 0.10612 0.10807 0.11305 0.11957 0.12702 Eigenvalues --- 0.13830 0.14424 0.15538 0.16132 0.19339 Eigenvalues --- 0.24284 0.24684 0.25073 0.25411 0.25931 Eigenvalues --- 0.26453 0.26576 0.27080 0.27316 0.28054 Eigenvalues --- 0.40130 0.44343 0.49896 0.60897 0.85722 Eigenvalues --- 0.96413 1.07628 Eigenvectors required to have negative eigenvalues: R1 D24 D12 D25 D20 1 -0.69614 0.25570 -0.25330 0.24577 0.20790 D13 D10 A3 D19 A8 1 -0.17711 -0.17054 0.13905 -0.13607 0.11834 RFO step: Lambda0=6.702587029D-05 Lambda=-4.71974811D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02025025 RMS(Int)= 0.00022252 Iteration 2 RMS(Cart)= 0.00029392 RMS(Int)= 0.00004246 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81586 0.00330 0.00000 -0.00617 -0.00617 3.80968 R2 2.61630 -0.00027 0.00000 0.00032 0.00032 2.61662 R3 2.05860 -0.00028 0.00000 -0.00148 -0.00148 2.05712 R4 2.04983 -0.00025 0.00000 -0.00061 -0.00061 2.04922 R5 2.61406 -0.00231 0.00000 -0.00454 -0.00454 2.60952 R6 2.05531 0.00003 0.00000 -0.00024 -0.00024 2.05507 R7 2.04915 -0.00017 0.00000 0.00254 0.00254 2.05169 R8 2.04186 -0.00014 0.00000 0.00080 0.00080 2.04266 R9 2.03912 0.00031 0.00000 0.00148 0.00148 2.04060 R10 2.59438 -0.00113 0.00000 0.00028 0.00028 2.59466 R11 2.04010 0.00022 0.00000 -0.00023 -0.00023 2.03987 R12 2.04472 0.00012 0.00000 0.00376 0.00376 2.04848 R13 2.66495 0.00213 0.00000 0.00023 0.00023 2.66518 R14 2.06212 -0.00013 0.00000 -0.00099 -0.00099 2.06113 R15 2.05908 -0.00022 0.00000 -0.00011 -0.00011 2.05898 A1 1.79432 -0.00105 0.00000 0.00497 0.00495 1.79927 A2 1.56295 -0.00148 0.00000 -0.00165 -0.00167 1.56128 A3 1.77851 0.00184 0.00000 0.00691 0.00691 1.78543 A4 2.10032 0.00148 0.00000 0.00721 0.00720 2.10752 A5 2.09308 -0.00055 0.00000 -0.00206 -0.00209 2.09099 A6 1.98388 -0.00056 0.00000 -0.01031 -0.01031 1.97357 A7 1.90412 0.00067 0.00000 0.00856 0.00849 1.91261 A8 1.62242 -0.00092 0.00000 -0.00066 -0.00080 1.62161 A9 1.60517 0.00000 0.00000 0.00245 0.00246 1.60763 A10 2.07099 0.00204 0.00000 0.01784 0.01779 2.08877 A11 2.11551 -0.00177 0.00000 -0.00492 -0.00493 2.11059 A12 1.98969 -0.00021 0.00000 -0.01971 -0.01970 1.96999 A13 2.11530 0.00056 0.00000 -0.00098 -0.00102 2.11428 A14 2.13085 -0.00118 0.00000 -0.00334 -0.00337 2.12747 A15 1.99698 0.00056 0.00000 0.00005 0.00001 1.99699 A16 2.12758 -0.00051 0.00000 0.00231 0.00216 2.12974 A17 2.14224 -0.00006 0.00000 -0.00835 -0.00849 2.13374 A18 1.98008 0.00053 0.00000 -0.00155 -0.00171 1.97837 A19 2.11571 -0.00104 0.00000 -0.00551 -0.00552 2.11019 A20 2.09747 0.00002 0.00000 -0.00252 -0.00253 2.09494 A21 2.06112 0.00076 0.00000 0.00684 0.00682 2.06794 A22 2.10734 -0.00069 0.00000 0.00330 0.00327 2.11061 A23 2.10008 0.00019 0.00000 -0.00524 -0.00527 2.09480 A24 2.06071 0.00043 0.00000 -0.00061 -0.00065 2.06006 D1 -0.92893 -0.00231 0.00000 0.02277 0.02279 -0.90614 D2 1.19587 -0.00030 0.00000 0.04434 0.04435 1.24021 D3 -3.09482 -0.00056 0.00000 0.02470 0.02471 -3.07011 D4 1.18433 -0.00131 0.00000 0.03042 0.03043 1.21476 D5 -2.97406 0.00071 0.00000 0.05199 0.05199 -2.92207 D6 -0.98157 0.00044 0.00000 0.03235 0.03235 -0.94922 D7 -3.10713 -0.00205 0.00000 0.02006 0.02005 -3.08707 D8 -0.98233 -0.00004 0.00000 0.04163 0.04161 -0.94072 D9 1.01017 -0.00031 0.00000 0.02199 0.02197 1.03214 D10 1.05489 -0.00287 0.00000 -0.02339 -0.02337 1.03153 D11 -1.89754 -0.00252 0.00000 -0.00745 -0.00745 -1.90499 D12 -0.63994 -0.00089 0.00000 -0.02665 -0.02665 -0.66659 D13 2.69081 -0.00055 0.00000 -0.01072 -0.01073 2.68008 D14 3.00994 -0.00157 0.00000 -0.01220 -0.01220 2.99775 D15 0.05751 -0.00123 0.00000 0.00374 0.00372 0.06123 D16 1.77641 -0.00033 0.00000 -0.01129 -0.01123 1.76518 D17 -1.68231 -0.00045 0.00000 -0.02771 -0.02764 -1.70995 D18 -0.04858 -0.00064 0.00000 -0.02498 -0.02504 -0.07362 D19 2.77589 -0.00076 0.00000 -0.04140 -0.04145 2.73444 D20 -2.68093 -0.00076 0.00000 -0.00456 -0.00457 -2.68550 D21 0.14354 -0.00088 0.00000 -0.02098 -0.02098 0.12256 D22 -2.91825 -0.00023 0.00000 -0.00352 -0.00352 -2.92176 D23 0.07773 -0.00223 0.00000 -0.01264 -0.01261 0.06512 D24 0.51581 -0.00015 0.00000 0.02934 0.02931 0.54511 D25 -2.77140 -0.00216 0.00000 0.02022 0.02021 -2.75119 D26 0.09725 -0.00367 0.00000 -0.01592 -0.01592 0.08133 D27 3.05385 -0.00403 0.00000 -0.03201 -0.03203 3.02182 D28 -2.90166 -0.00165 0.00000 -0.00625 -0.00623 -2.90789 D29 0.05493 -0.00201 0.00000 -0.02234 -0.02234 0.03259 Item Value Threshold Converged? Maximum Force 0.004032 0.000450 NO RMS Force 0.001364 0.000300 NO Maximum Displacement 0.046430 0.001800 NO RMS Displacement 0.020227 0.001200 NO Predicted change in Energy=-2.065060D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890747 0.924241 0.622369 2 6 0 1.233129 -0.873473 -0.223351 3 6 0 0.038307 -1.549137 -0.374218 4 6 0 -1.632475 -0.327681 0.360319 5 6 0 -1.337360 0.812453 -0.345529 6 6 0 -0.098236 1.465691 -0.181379 7 1 0 0.637907 0.425160 1.556180 8 1 0 1.716855 -0.434307 -1.092712 9 1 0 -0.462017 -1.593070 -1.331380 10 1 0 -2.477301 -0.952059 0.112051 11 1 0 -1.998598 1.145004 -1.146661 12 1 0 0.133507 2.298368 -0.844775 13 1 0 -1.240460 -0.510477 1.354293 14 1 0 -0.289370 -2.294201 0.335398 15 1 0 1.936532 -1.150878 0.555769 16 1 0 1.880434 1.367365 0.631664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.015996 0.000000 3 C 2.799542 1.380899 0.000000 4 C 2.828891 2.974936 2.196135 0.000000 5 C 2.431827 3.076473 2.733201 1.373033 0.000000 6 C 1.384653 2.691836 3.024072 2.421468 1.410352 7 H 1.088583 2.281988 2.825563 2.674226 2.769146 8 H 2.338720 1.087495 2.139299 3.652489 3.382444 9 H 3.461785 2.149201 1.080931 2.415165 2.743113 10 H 3.889045 3.726387 2.630826 1.079452 2.149964 11 H 3.395072 3.920562 3.464685 2.138653 1.090705 12 H 2.148058 3.414075 3.877342 3.386308 2.149568 13 H 2.671361 2.956242 2.387846 1.084009 2.156137 14 H 3.439970 2.156078 1.079837 2.381544 3.348618 15 H 2.324698 1.085706 2.150987 3.667923 3.922420 16 H 1.084401 2.484232 3.593218 3.909902 3.408376 6 7 8 9 10 6 C 0.000000 7 H 2.154929 0.000000 8 H 2.781200 2.986544 0.000000 9 H 3.287986 3.690675 2.479350 0.000000 10 H 3.404639 3.699562 4.394368 2.560422 0.000000 11 H 2.155455 3.843784 4.037539 3.145195 2.492225 12 H 1.089565 3.086732 3.167961 3.966702 4.277512 13 H 2.751037 2.108183 3.839186 2.998469 1.807743 14 H 3.800049 3.121710 3.086040 1.816464 2.576485 15 H 3.395600 2.274016 1.810862 3.083813 4.440533 16 H 2.141457 1.812830 2.499251 4.254973 4.963827 11 12 13 14 15 11 H 0.000000 12 H 2.442797 0.000000 13 H 3.093568 3.822735 0.000000 14 H 4.116563 4.760601 2.263711 0.000000 15 H 4.863598 4.136390 3.337818 2.512048 0.000000 16 H 4.273028 2.469492 3.713282 4.266484 2.520011 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 -0.268817 -1.384102 0.508042 2 6 0 -1.617564 -0.084939 -0.238480 3 6 0 -1.073074 1.183821 -0.264211 4 6 0 0.986111 1.151186 0.498485 5 6 0 1.450470 0.134581 -0.299076 6 6 0 0.856962 -1.144262 -0.261610 7 1 0 -0.382080 -0.922785 1.487516 8 1 0 -1.725232 -0.643563 -1.165298 9 1 0 -0.688403 1.608530 -1.180760 10 1 0 1.284307 2.177804 0.348980 11 1 0 2.188907 0.342827 -1.074306 12 1 0 1.185191 -1.882730 -0.992419 13 1 0 0.550001 0.968108 1.473865 14 1 0 -1.272547 1.906169 0.513267 15 1 0 -2.355910 -0.360257 0.508381 16 1 0 -0.788766 -2.331812 0.421870 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4502266 3.8446008 2.4556536 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 144.1194901435 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999796 -0.001317 0.003946 -0.019784 Ang= -2.32 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) = 0.113584055054 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 1.0054 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 0.000906949 -0.000391726 0.003494916 2 6 0.003596404 0.003599472 -0.001185662 3 6 -0.007487462 -0.000442493 0.002160944 4 6 0.004050121 -0.007309413 0.000082086 5 6 0.000915895 0.005395526 0.000033921 6 6 -0.002930053 0.000371881 -0.004816735 7 1 0.000066948 0.000392614 0.000422979 8 1 -0.000162705 -0.000061421 -0.000153038 9 1 0.000226798 -0.000239123 -0.000473369 10 1 -0.001329748 0.000911468 0.000158018 11 1 0.000460847 0.000268377 -0.000193005 12 1 0.000412809 -0.000086414 0.000035528 13 1 0.000301409 -0.000024723 -0.000145370 14 1 0.001444561 -0.001502020 -0.000136152 15 1 -0.000874081 -0.000424511 0.000627316 16 1 0.000401308 -0.000457493 0.000087622 ------------------------------------------------------------------- Cartesian Forces: Max 0.007487462 RMS 0.002250770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006191927 RMS 0.002089851 Search for a saddle point. Step number 40 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 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 0 0 0 Eigenvalues --- -0.12546 -0.00059 0.01579 0.01979 0.02469 Eigenvalues --- 0.02787 0.03176 0.03247 0.03749 0.04348 Eigenvalues --- 0.04923 0.05923 0.07023 0.08343 0.09002 Eigenvalues --- 0.10608 0.10806 0.11346 0.11945 0.12698 Eigenvalues --- 0.13825 0.14461 0.15859 0.16352 0.19427 Eigenvalues --- 0.24279 0.24684 0.25063 0.25407 0.25931 Eigenvalues --- 0.26453 0.26576 0.27085 0.27306 0.28068 Eigenvalues --- 0.37576 0.44308 0.49616 0.60927 0.85562 Eigenvalues --- 0.96386 1.06374 Eigenvectors required to have negative eigenvalues: R1 D24 D12 D25 D10 1 0.64156 -0.30028 0.26191 -0.25483 0.20671 D19 D20 D13 A3 D27 1 0.20521 -0.18332 0.16294 -0.15458 0.11817 RFO step: Lambda0=3.110123760D-04 Lambda=-2.72379814D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.817 Iteration 1 RMS(Cart)= 0.11988732 RMS(Int)= 0.01231451 Iteration 2 RMS(Cart)= 0.01456021 RMS(Int)= 0.00137539 Iteration 3 RMS(Cart)= 0.00018084 RMS(Int)= 0.00136218 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00136218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80968 -0.00173 0.00000 0.21977 0.21977 4.02945 R2 2.61662 0.00128 0.00000 0.02319 0.02319 2.63981 R3 2.05712 0.00017 0.00000 -0.01142 -0.01142 2.04571 R4 2.04922 0.00018 0.00000 -0.00381 -0.00381 2.04542 R5 2.60952 0.00593 0.00000 0.00572 0.00572 2.61524 R6 2.05507 0.00003 0.00000 -0.01836 -0.01836 2.03671 R7 2.05169 -0.00001 0.00000 -0.00764 -0.00764 2.04404 R8 2.04266 0.00032 0.00000 0.00751 0.00751 2.05017 R9 2.04060 0.00051 0.00000 0.01080 0.01080 2.05140 R10 2.59466 0.00473 0.00000 0.01068 0.01068 2.60534 R11 2.03987 0.00048 0.00000 0.00263 0.00263 2.04249 R12 2.04848 -0.00002 0.00000 0.00403 0.00403 2.05250 R13 2.66518 -0.00351 0.00000 -0.00819 -0.00819 2.65699 R14 2.06113 -0.00006 0.00000 -0.00250 -0.00250 2.05863 R15 2.05898 0.00000 0.00000 -0.00174 -0.00174 2.05724 A1 1.79927 -0.00619 0.00000 -0.03202 -0.03117 1.76809 A2 1.56128 0.00030 0.00000 -0.07924 -0.07812 1.48316 A3 1.78543 0.00428 0.00000 0.00843 0.00851 1.79394 A4 2.10752 0.00079 0.00000 0.04157 0.03815 2.14567 A5 2.09099 0.00076 0.00000 0.00018 -0.00104 2.08994 A6 1.97357 -0.00056 0.00000 0.00971 0.00819 1.98176 A7 1.91261 -0.00137 0.00000 0.00615 0.00655 1.91916 A8 1.62161 0.00023 0.00000 -0.11638 -0.11562 1.50599 A9 1.60763 0.00096 0.00000 -0.01642 -0.01645 1.59118 A10 2.08877 0.00093 0.00000 0.04165 0.03888 2.12765 A11 2.11059 -0.00112 0.00000 -0.04759 -0.04913 2.06146 A12 1.96999 0.00038 0.00000 0.07168 0.06776 2.03775 A13 2.11428 0.00016 0.00000 -0.00239 -0.00615 2.10814 A14 2.12747 -0.00123 0.00000 -0.02343 -0.02719 2.10028 A15 1.99699 0.00065 0.00000 -0.01961 -0.02382 1.97317 A16 2.12974 -0.00105 0.00000 -0.00897 -0.01160 2.11814 A17 2.13374 0.00024 0.00000 -0.02682 -0.02945 2.10429 A18 1.97837 0.00052 0.00000 -0.00005 -0.00294 1.97543 A19 2.11019 -0.00306 0.00000 -0.00992 -0.01018 2.10001 A20 2.09494 0.00162 0.00000 -0.00153 -0.00178 2.09315 A21 2.06794 0.00112 0.00000 0.00593 0.00566 2.07360 A22 2.11061 -0.00593 0.00000 -0.00213 -0.00238 2.10822 A23 2.09480 0.00311 0.00000 -0.00446 -0.00473 2.09007 A24 2.06006 0.00262 0.00000 0.01393 0.01370 2.07376 D1 -0.90614 -0.00109 0.00000 0.17845 0.17709 -0.72905 D2 1.24021 -0.00036 0.00000 0.17288 0.17186 1.41207 D3 -3.07011 0.00010 0.00000 0.23645 0.23644 -2.83368 D4 1.21476 -0.00101 0.00000 0.19612 0.19631 1.41107 D5 -2.92207 -0.00028 0.00000 0.19056 0.19108 -2.73099 D6 -0.94922 0.00018 0.00000 0.25412 0.25566 -0.69356 D7 -3.08707 -0.00114 0.00000 0.18829 0.18779 -2.89929 D8 -0.94072 -0.00042 0.00000 0.18273 0.18256 -0.75816 D9 1.03214 0.00004 0.00000 0.24629 0.24713 1.27927 D10 1.03153 -0.00406 0.00000 -0.05091 -0.05161 0.97992 D11 -1.90499 -0.00326 0.00000 -0.09449 -0.09503 -2.00002 D12 -0.66659 -0.00077 0.00000 0.05176 0.05256 -0.61404 D13 2.68008 0.00003 0.00000 0.00819 0.00913 2.68921 D14 2.99775 -0.00277 0.00000 -0.06324 -0.06356 2.93419 D15 0.06123 -0.00197 0.00000 -0.10682 -0.10699 -0.04575 D16 1.76518 0.00036 0.00000 -0.04560 -0.04677 1.71841 D17 -1.70995 -0.00104 0.00000 -0.21467 -0.21475 -1.92470 D18 -0.07362 0.00053 0.00000 0.07553 0.07577 0.00216 D19 2.73444 -0.00088 0.00000 -0.09354 -0.09221 2.64223 D20 -2.68550 0.00001 0.00000 -0.08739 -0.08810 -2.77359 D21 0.12256 -0.00139 0.00000 -0.25646 -0.25608 -0.13352 D22 -2.92176 -0.00010 0.00000 -0.06758 -0.06712 -2.98888 D23 0.06512 -0.00236 0.00000 -0.10895 -0.10839 -0.04327 D24 0.54511 0.00093 0.00000 0.06964 0.06907 0.61418 D25 -2.75119 -0.00133 0.00000 0.02826 0.02780 -2.72339 D26 0.08133 -0.00344 0.00000 -0.10178 -0.10194 -0.02061 D27 3.02182 -0.00415 0.00000 -0.06110 -0.06100 2.96081 D28 -2.90789 -0.00127 0.00000 -0.06041 -0.06051 -2.96840 D29 0.03259 -0.00197 0.00000 -0.01973 -0.01957 0.01302 Item Value Threshold Converged? Maximum Force 0.006192 0.000450 NO RMS Force 0.002090 0.000300 NO Maximum Displacement 0.419033 0.001800 NO RMS Displacement 0.126620 0.001200 NO Predicted change in Energy=-2.081725D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.907685 1.020406 0.612596 2 6 0 1.192499 -0.942547 -0.169947 3 6 0 -0.033038 -1.525316 -0.441403 4 6 0 -1.524785 -0.378985 0.363548 5 6 0 -1.332534 0.801806 -0.321686 6 6 0 -0.115693 1.497303 -0.210003 7 1 0 0.720941 0.515887 1.552001 8 1 0 1.783499 -0.474035 -0.939895 9 1 0 -0.435700 -1.528002 -1.448814 10 1 0 -2.392351 -0.998300 0.184672 11 1 0 -2.042815 1.106541 -1.089401 12 1 0 0.077453 2.328718 -0.885719 13 1 0 -1.093838 -0.521442 1.350304 14 1 0 -0.392355 -2.352928 0.162229 15 1 0 1.714789 -1.248132 0.726613 16 1 0 1.897843 1.452027 0.542943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.132294 0.000000 3 C 2.911456 1.383925 0.000000 4 C 2.817309 2.825925 2.046297 0.000000 5 C 2.437058 3.072716 2.668055 1.378685 0.000000 6 C 1.396926 2.768725 3.032590 2.415565 1.406019 7 H 1.082541 2.305321 2.951043 2.693790 2.794497 8 H 2.326077 1.077778 2.157196 3.557070 3.423392 9 H 3.542383 2.151578 1.084906 2.406451 2.739112 10 H 3.892111 3.602778 2.497213 1.080841 2.149416 11 H 3.407295 3.938453 3.374282 2.141542 1.089380 12 H 2.155438 3.529424 3.881135 3.385187 2.153522 13 H 2.632034 2.777738 2.311553 1.086139 2.145580 14 H 3.643119 2.147388 1.085551 2.284596 3.327229 15 H 2.410536 1.081661 2.120376 3.373734 3.819340 16 H 1.082387 2.596095 3.682636 3.885766 3.406715 6 7 8 9 10 6 C 0.000000 7 H 2.183527 0.000000 8 H 2.832993 2.884185 0.000000 9 H 3.284741 3.810537 2.508922 0.000000 10 H 3.401025 3.722222 4.356286 2.603333 0.000000 11 H 2.154027 3.868362 4.142614 3.106898 2.485114 12 H 1.088646 3.105304 3.281608 3.931246 4.279570 13 H 2.732518 2.100037 3.677816 3.046535 1.808930 14 H 3.878063 3.376536 3.078840 1.810481 2.415679 15 H 3.430063 2.186496 1.838804 3.071712 4.150267 16 H 2.150188 1.810982 2.433433 4.277042 4.953607 11 12 13 14 15 11 H 0.000000 12 H 2.455756 0.000000 13 H 3.082701 3.807248 0.000000 14 H 4.032186 4.820449 2.293020 0.000000 15 H 4.791866 4.251393 2.967399 2.445232 0.000000 16 H 4.279333 2.474567 3.673768 4.457312 2.712582 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 0.601066 -1.370230 0.459618 2 6 0 -1.365652 -0.882127 -0.204046 3 6 0 -1.498744 0.490678 -0.317809 4 6 0 0.119407 1.404469 0.538873 5 6 0 1.136556 0.900836 -0.243773 6 6 0 1.372790 -0.484215 -0.295910 7 1 0 0.225180 -1.129810 1.445926 8 1 0 -1.157136 -1.506851 -1.057186 9 1 0 -1.397517 0.980522 -1.280527 10 1 0 -0.168273 2.444994 0.486286 11 1 0 1.640667 1.546744 -0.961704 12 1 0 2.062284 -0.871140 -1.044266 13 1 0 -0.128434 0.939797 1.488795 14 1 0 -2.129839 1.039577 0.374181 15 1 0 -1.801172 -1.366618 0.659424 16 1 0 0.661706 -2.433677 0.267353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4349002 3.8817829 2.4626540 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 144.2053037392 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.959549 -0.014631 0.006424 -0.281089 Ang= -32.70 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) = 0.113862026737 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0054 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 -0.006043261 -0.002560599 -0.009985108 2 6 0.000041604 0.010937255 0.005629563 3 6 -0.011827145 -0.001197347 0.000806210 4 6 0.004686834 -0.012606347 0.002297266 5 6 0.005194377 0.010709519 -0.006172012 6 6 0.004860067 -0.005354664 0.007642350 7 1 -0.002020709 0.001740098 0.000343641 8 1 0.001879606 -0.001903879 -0.001678387 9 1 0.000251001 0.001170196 0.000057901 10 1 -0.001605109 0.000238174 -0.000312654 11 1 -0.000183728 0.000984935 0.000112143 12 1 0.000388771 -0.000494440 -0.000131486 13 1 -0.001148521 -0.000231489 0.002179338 14 1 0.001401515 -0.001752185 -0.000466533 15 1 0.004551168 0.000645611 -0.000996369 16 1 -0.000426472 -0.000324839 0.000674139 ------------------------------------------------------------------- Cartesian Forces: Max 0.012606347 RMS 0.004494747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014544571 RMS 0.003833735 Search for a saddle point. Step number 41 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 36 37 40 41 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 0 0 0 ITU= 0 Eigenvalues --- -0.09836 0.00422 0.00881 0.01848 0.02130 Eigenvalues --- 0.02667 0.03090 0.03282 0.03660 0.04131 Eigenvalues --- 0.04602 0.05875 0.06712 0.08135 0.08901 Eigenvalues --- 0.10374 0.10728 0.11184 0.11788 0.12715 Eigenvalues --- 0.13674 0.14663 0.15380 0.16086 0.19226 Eigenvalues --- 0.24266 0.24686 0.25037 0.25394 0.25931 Eigenvalues --- 0.26451 0.26575 0.27062 0.27287 0.28022 Eigenvalues --- 0.35075 0.43684 0.49513 0.60386 0.84522 Eigenvalues --- 0.95234 1.03170 Eigenvectors required to have negative eigenvalues: R1 D24 D25 D20 D10 1 -0.52087 0.38340 0.33504 0.25040 -0.21818 D12 D19 D17 A3 D16 1 -0.19403 -0.19285 -0.16768 0.16387 0.15878 RFO step: Lambda0=1.863413957D-03 Lambda=-3.14861552D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06528132 RMS(Int)= 0.00224407 Iteration 2 RMS(Cart)= 0.00356281 RMS(Int)= 0.00009277 Iteration 3 RMS(Cart)= 0.00000717 RMS(Int)= 0.00009266 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02945 -0.00900 0.00000 0.05078 0.05078 4.08023 R2 2.63981 -0.01454 0.00000 -0.04089 -0.04089 2.59891 R3 2.04571 -0.00016 0.00000 0.00093 0.00093 2.04663 R4 2.04542 -0.00056 0.00000 -0.00176 -0.00176 2.04366 R5 2.61524 0.00968 0.00000 -0.00367 -0.00367 2.61157 R6 2.03671 0.00140 0.00000 0.00756 0.00756 2.04427 R7 2.04404 0.00119 0.00000 -0.00038 -0.00038 2.04366 R8 2.05017 -0.00015 0.00000 -0.00193 -0.00193 2.04824 R9 2.05140 0.00061 0.00000 -0.00248 -0.00248 2.04892 R10 2.60534 0.01259 0.00000 0.00803 0.00803 2.61337 R11 2.04249 0.00120 0.00000 0.00571 0.00571 2.04820 R12 2.05250 0.00155 0.00000 0.00151 0.00151 2.05401 R13 2.65699 -0.00541 0.00000 0.00881 0.00881 2.66580 R14 2.05863 0.00032 0.00000 -0.00049 -0.00049 2.05814 R15 2.05724 -0.00023 0.00000 0.00527 0.00527 2.06252 A1 1.76809 -0.01033 0.00000 -0.03471 -0.03459 1.73351 A2 1.48316 0.00198 0.00000 -0.00040 -0.00034 1.48282 A3 1.79394 0.00726 0.00000 0.00063 0.00083 1.79477 A4 2.14567 0.00006 0.00000 0.00320 0.00287 2.14854 A5 2.08994 0.00075 0.00000 0.01787 0.01760 2.10755 A6 1.98176 -0.00006 0.00000 -0.00771 -0.00785 1.97391 A7 1.91916 -0.00693 0.00000 -0.00014 -0.00012 1.91904 A8 1.50599 0.00364 0.00000 0.02154 0.02157 1.52756 A9 1.59118 0.00304 0.00000 -0.01959 -0.01959 1.57159 A10 2.12765 0.00041 0.00000 -0.00771 -0.00776 2.11989 A11 2.06146 0.00136 0.00000 0.04702 0.04703 2.10849 A12 2.03775 -0.00170 0.00000 -0.04373 -0.04362 1.99413 A13 2.10814 -0.00067 0.00000 -0.00583 -0.00603 2.10210 A14 2.10028 -0.00083 0.00000 0.00582 0.00561 2.10589 A15 1.97317 0.00099 0.00000 0.01696 0.01673 1.98990 A16 2.11814 -0.00200 0.00000 -0.01329 -0.01337 2.10477 A17 2.10429 0.00138 0.00000 0.02159 0.02150 2.12579 A18 1.97543 -0.00019 0.00000 0.00159 0.00149 1.97692 A19 2.10001 -0.00118 0.00000 0.00248 0.00247 2.10248 A20 2.09315 0.00089 0.00000 0.00678 0.00677 2.09992 A21 2.07360 -0.00004 0.00000 -0.00750 -0.00752 2.06608 A22 2.10822 -0.00357 0.00000 0.01342 0.01336 2.12158 A23 2.09007 0.00187 0.00000 0.00197 0.00189 2.09197 A24 2.07376 0.00132 0.00000 -0.01841 -0.01846 2.05530 D1 -0.72905 -0.00144 0.00000 -0.10125 -0.10127 -0.83033 D2 1.41207 -0.00066 0.00000 -0.10116 -0.10110 1.31097 D3 -2.83368 -0.00259 0.00000 -0.14398 -0.14402 -2.97770 D4 1.41107 -0.00126 0.00000 -0.09888 -0.09883 1.31223 D5 -2.73099 -0.00048 0.00000 -0.09879 -0.09866 -2.82965 D6 -0.69356 -0.00241 0.00000 -0.14161 -0.14158 -0.83514 D7 -2.89929 -0.00090 0.00000 -0.10686 -0.10695 -3.00624 D8 -0.75816 -0.00012 0.00000 -0.10677 -0.10678 -0.86494 D9 1.27927 -0.00205 0.00000 -0.14959 -0.14970 1.12957 D10 0.97992 -0.00652 0.00000 0.02667 0.02670 1.00662 D11 -2.00002 -0.00394 0.00000 0.05016 0.05028 -1.94974 D12 -0.61404 -0.00218 0.00000 0.04912 0.04913 -0.56491 D13 2.68921 0.00039 0.00000 0.07261 0.07271 2.76192 D14 2.93419 -0.00441 0.00000 0.01122 0.01105 2.94524 D15 -0.04575 -0.00184 0.00000 0.03472 0.03463 -0.01112 D16 1.71841 -0.00042 0.00000 0.01806 0.01801 1.73642 D17 -1.92470 -0.00134 0.00000 0.06182 0.06184 -1.86287 D18 0.00216 -0.00048 0.00000 -0.00554 -0.00555 -0.00340 D19 2.64223 -0.00140 0.00000 0.03822 0.03827 2.68050 D20 -2.77359 -0.00034 0.00000 0.01688 0.01685 -2.75674 D21 -0.13352 -0.00127 0.00000 0.06065 0.06067 -0.07285 D22 -2.98888 0.00042 0.00000 -0.00426 -0.00427 -2.99315 D23 -0.04327 -0.00157 0.00000 0.00532 0.00536 -0.03791 D24 0.61418 0.00253 0.00000 -0.03000 -0.03003 0.58415 D25 -2.72339 0.00053 0.00000 -0.02041 -0.02041 -2.74379 D26 -0.02061 -0.00175 0.00000 0.02725 0.02716 0.00655 D27 2.96081 -0.00425 0.00000 0.00579 0.00584 2.96665 D28 -2.96840 0.00011 0.00000 0.01620 0.01615 -2.95225 D29 0.01302 -0.00239 0.00000 -0.00526 -0.00517 0.00786 Item Value Threshold Converged? Maximum Force 0.014545 0.000450 NO RMS Force 0.003834 0.000300 NO Maximum Displacement 0.206995 0.001800 NO RMS Displacement 0.065928 0.001200 NO Predicted change in Energy=-8.532590D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.894290 1.026402 0.648065 2 6 0 1.193984 -0.931496 -0.211482 3 6 0 -0.025235 -1.551437 -0.409108 4 6 0 -1.555213 -0.365897 0.365784 5 6 0 -1.316138 0.799583 -0.339203 6 6 0 -0.094202 1.488331 -0.189143 7 1 0 0.688963 0.487558 1.564823 8 1 0 1.717393 -0.443622 -1.022821 9 1 0 -0.485579 -1.557488 -1.390357 10 1 0 -2.429827 -0.969695 0.153105 11 1 0 -1.987195 1.104598 -1.140969 12 1 0 0.118354 2.303602 -0.882963 13 1 0 -1.158272 -0.522218 1.365500 14 1 0 -0.340856 -2.367373 0.231367 15 1 0 1.824327 -1.202890 0.624323 16 1 0 1.886809 1.455042 0.621115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.159167 0.000000 3 C 2.934008 1.381984 0.000000 4 C 2.831651 2.865523 2.084897 0.000000 5 C 2.431489 3.051829 2.683023 1.382934 0.000000 6 C 1.375286 2.741438 3.048496 2.425006 1.410680 7 H 1.083032 2.328952 2.926429 2.683730 2.782644 8 H 2.372831 1.081780 2.154217 3.555870 3.348911 9 H 3.568710 2.145354 1.083882 2.376560 2.711188 10 H 3.908855 3.642305 2.537039 1.083861 2.147793 11 H 3.392597 3.889668 3.382222 2.149248 1.089119 12 H 2.139477 3.474726 3.886706 3.389162 2.148375 13 H 2.669448 2.861379 2.343566 1.086936 2.162890 14 H 3.635510 2.147927 1.084240 2.344917 3.362490 15 H 2.415632 1.081461 2.147171 3.491230 3.847181 16 H 1.081458 2.620837 3.708934 3.902375 3.407449 6 7 8 9 10 6 C 0.000000 7 H 2.165939 0.000000 8 H 2.776569 2.936097 0.000000 9 H 3.297439 3.780853 2.495769 0.000000 10 H 3.407957 3.720670 4.342693 2.551054 0.000000 11 H 2.153287 3.855369 4.016829 3.066553 2.484601 12 H 1.091436 3.100849 3.181780 3.940837 4.275645 13 H 2.755261 2.114629 3.738944 3.019777 1.813006 14 H 3.886401 3.315006 3.083860 1.818474 2.514642 15 H 3.403696 2.243035 1.816867 3.085504 4.286519 16 H 2.140567 1.805948 2.517171 4.330079 4.973101 11 12 13 14 15 11 H 0.000000 12 H 2.436701 0.000000 13 H 3.100972 3.830224 0.000000 14 H 4.080235 4.823962 2.314957 0.000000 15 H 4.792542 4.180639 3.147786 2.489669 0.000000 16 H 4.270323 2.471788 3.706236 4.441312 2.658669 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 0.665156 -1.339320 0.490594 2 6 0 -1.327097 -0.929860 -0.234163 3 6 0 -1.542862 0.434560 -0.275180 4 6 0 0.097961 1.434607 0.533773 5 6 0 1.094636 0.926703 -0.279357 6 6 0 1.372523 -0.456285 -0.291257 7 1 0 0.262464 -1.078292 1.461503 8 1 0 -1.067275 -1.487387 -1.124053 9 1 0 -1.451672 0.977137 -1.209040 10 1 0 -0.211118 2.469794 0.446519 11 1 0 1.555482 1.553863 -1.041243 12 1 0 2.045867 -0.832882 -1.063277 13 1 0 -0.126497 0.999815 1.504343 14 1 0 -2.187131 0.914559 0.452896 15 1 0 -1.741669 -1.532484 0.562411 16 1 0 0.759650 -2.406549 0.343475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3835961 3.8653365 2.4532587 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 143.9907341922 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 0.003041 -0.004530 -0.016950 Ang= 2.04 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) = 0.113100458499 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 1.0054 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 0.000570367 0.000120119 0.000655062 2 6 -0.001478636 -0.002039577 -0.000949790 3 6 0.003980298 -0.000837874 0.000038238 4 6 -0.001803509 0.003244359 -0.001605019 5 6 -0.001633150 -0.003314886 0.003284282 6 6 0.001121237 0.001858281 -0.001405839 7 1 -0.001243892 0.000133179 0.000205167 8 1 -0.000520323 -0.000081037 -0.000357207 9 1 -0.000036818 -0.000071355 -0.000101103 10 1 0.000503612 0.000200764 0.000207116 11 1 -0.000234314 -0.000044803 0.000288998 12 1 0.000205464 -0.000043130 0.000146594 13 1 0.000242594 0.000007910 -0.001001313 14 1 -0.000208579 0.000517515 0.000175366 15 1 0.000185380 0.000362081 0.000202166 16 1 0.000350269 -0.000011546 0.000217282 ------------------------------------------------------------------- Cartesian Forces: Max 0.003980298 RMS 0.001261600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006592973 RMS 0.001550587 Search for a saddle point. Step number 42 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 40 41 42 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 0 0 0 ITU= 0 0 Eigenvalues --- -0.11878 0.00411 0.01244 0.01921 0.02144 Eigenvalues --- 0.02665 0.03069 0.03314 0.03691 0.04203 Eigenvalues --- 0.04631 0.05879 0.06781 0.08170 0.08897 Eigenvalues --- 0.10431 0.10741 0.11177 0.11831 0.12684 Eigenvalues --- 0.13853 0.14602 0.15345 0.16052 0.19136 Eigenvalues --- 0.24260 0.24687 0.25031 0.25397 0.25932 Eigenvalues --- 0.26449 0.26576 0.27061 0.27272 0.28015 Eigenvalues --- 0.34612 0.43672 0.49111 0.60610 0.84619 Eigenvalues --- 0.95311 1.03307 Eigenvectors required to have negative eigenvalues: R1 D24 D25 D20 D10 1 0.52748 -0.36459 -0.31306 -0.23859 0.22477 D12 D19 A3 D17 D11 1 0.20089 0.19210 -0.17306 0.17278 0.15825 RFO step: Lambda0=2.412183224D-04 Lambda=-5.90845867D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03569619 RMS(Int)= 0.00059500 Iteration 2 RMS(Cart)= 0.00081215 RMS(Int)= 0.00020365 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00020365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08023 0.00261 0.00000 -0.10081 -0.10081 3.97942 R2 2.59891 0.00184 0.00000 0.00952 0.00952 2.60843 R3 2.04663 0.00034 0.00000 0.00622 0.00622 2.05286 R4 2.04366 0.00031 0.00000 0.00218 0.00218 2.04584 R5 2.61157 -0.00314 0.00000 -0.00107 -0.00107 2.61050 R6 2.04427 -0.00002 0.00000 0.00333 0.00333 2.04760 R7 2.04366 0.00017 0.00000 0.00509 0.00509 2.04875 R8 2.04824 0.00011 0.00000 -0.00062 -0.00062 2.04762 R9 2.04892 -0.00023 0.00000 -0.00217 -0.00217 2.04675 R10 2.61337 -0.00395 0.00000 -0.00651 -0.00651 2.60686 R11 2.04820 -0.00056 0.00000 -0.00553 -0.00553 2.04267 R12 2.05401 -0.00083 0.00000 -0.00323 -0.00323 2.05078 R13 2.66580 0.00236 0.00000 -0.00092 -0.00092 2.66488 R14 2.05814 -0.00008 0.00000 0.00079 0.00079 2.05893 R15 2.06252 -0.00009 0.00000 -0.00324 -0.00324 2.05928 A1 1.73351 0.00659 0.00000 0.03098 0.03123 1.76474 A2 1.48282 -0.00103 0.00000 0.02602 0.02649 1.50931 A3 1.79477 -0.00392 0.00000 -0.00223 -0.00227 1.79249 A4 2.14854 -0.00039 0.00000 -0.02142 -0.02244 2.12610 A5 2.10755 -0.00090 0.00000 -0.00050 -0.00103 2.10652 A6 1.97391 0.00054 0.00000 0.00181 0.00136 1.97527 A7 1.91904 0.00350 0.00000 -0.00375 -0.00372 1.91532 A8 1.52756 -0.00093 0.00000 0.03903 0.03905 1.56661 A9 1.57159 -0.00189 0.00000 0.00471 0.00473 1.57633 A10 2.11989 -0.00032 0.00000 -0.00626 -0.00655 2.11334 A11 2.10849 -0.00021 0.00000 -0.00128 -0.00142 2.10708 A12 1.99413 0.00020 0.00000 -0.00712 -0.00756 1.98658 A13 2.10210 0.00004 0.00000 0.00466 0.00465 2.10675 A14 2.10589 0.00008 0.00000 0.00518 0.00517 2.11106 A15 1.98990 -0.00002 0.00000 -0.00668 -0.00670 1.98320 A16 2.10477 0.00037 0.00000 0.01118 0.01114 2.11590 A17 2.12579 -0.00024 0.00000 -0.00343 -0.00347 2.12232 A18 1.97692 0.00005 0.00000 -0.00151 -0.00156 1.97536 A19 2.10248 0.00226 0.00000 0.00333 0.00332 2.10580 A20 2.09992 -0.00135 0.00000 -0.00476 -0.00478 2.09515 A21 2.06608 -0.00080 0.00000 0.00273 0.00272 2.06880 A22 2.12158 0.00271 0.00000 -0.01283 -0.01285 2.10873 A23 2.09197 -0.00160 0.00000 0.00199 0.00198 2.09394 A24 2.05530 -0.00089 0.00000 0.00923 0.00921 2.06452 D1 -0.83033 -0.00008 0.00000 -0.04176 -0.04202 -0.87235 D2 1.31097 -0.00016 0.00000 -0.03345 -0.03368 1.27729 D3 -2.97770 0.00014 0.00000 -0.04153 -0.04164 -3.01934 D4 1.31223 -0.00061 0.00000 -0.05984 -0.05966 1.25258 D5 -2.82965 -0.00070 0.00000 -0.05153 -0.05132 -2.88097 D6 -0.83514 -0.00039 0.00000 -0.05960 -0.05928 -0.89441 D7 -3.00624 -0.00028 0.00000 -0.05252 -0.05261 -3.05886 D8 -0.86494 -0.00036 0.00000 -0.04421 -0.04428 -0.90922 D9 1.12957 -0.00005 0.00000 -0.05229 -0.05223 1.07734 D10 1.00662 0.00286 0.00000 0.01107 0.01083 1.01745 D11 -1.94974 0.00150 0.00000 0.02034 0.02008 -1.92966 D12 -0.56491 -0.00013 0.00000 -0.03696 -0.03662 -0.60153 D13 2.76192 -0.00149 0.00000 -0.02769 -0.02737 2.73454 D14 2.94524 0.00229 0.00000 0.02983 0.02977 2.97501 D15 -0.01112 0.00093 0.00000 0.03910 0.03902 0.02789 D16 1.73642 0.00042 0.00000 0.05529 0.05526 1.79169 D17 -1.86287 0.00070 0.00000 0.06159 0.06157 -1.80130 D18 -0.00340 -0.00065 0.00000 0.01148 0.01154 0.00814 D19 2.68050 -0.00036 0.00000 0.01778 0.01785 2.69835 D20 -2.75674 0.00033 0.00000 0.05802 0.05798 -2.69876 D21 -0.07285 0.00062 0.00000 0.06433 0.06429 -0.00856 D22 -2.99315 -0.00028 0.00000 0.01584 0.01585 -2.97730 D23 -0.03791 0.00029 0.00000 0.02429 0.02429 -0.01362 D24 0.58415 -0.00079 0.00000 -0.00092 -0.00092 0.58323 D25 -2.74379 -0.00022 0.00000 0.00754 0.00752 -2.73627 D26 0.00655 -0.00043 0.00000 0.01373 0.01375 0.02030 D27 2.96665 0.00082 0.00000 0.00397 0.00396 2.97062 D28 -2.95225 -0.00093 0.00000 0.00623 0.00623 -2.94602 D29 0.00786 0.00032 0.00000 -0.00354 -0.00356 0.00430 Item Value Threshold Converged? Maximum Force 0.006593 0.000450 NO RMS Force 0.001551 0.000300 NO Maximum Displacement 0.103159 0.001800 NO RMS Displacement 0.035676 0.001200 NO Predicted change in Energy=-1.890660D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890311 0.986762 0.636617 2 6 0 1.206545 -0.910067 -0.221587 3 6 0 -0.004056 -1.553963 -0.389367 4 6 0 -1.576443 -0.351766 0.352578 5 6 0 -1.325095 0.815283 -0.338661 6 6 0 -0.096258 1.490283 -0.187056 7 1 0 0.654340 0.457569 1.555515 8 1 0 1.712061 -0.442293 -1.058069 9 1 0 -0.470010 -1.610552 -1.365983 10 1 0 -2.445596 -0.956263 0.134464 11 1 0 -2.001561 1.137171 -1.129781 12 1 0 0.128466 2.312553 -0.865930 13 1 0 -1.177609 -0.520429 1.347666 14 1 0 -0.314287 -2.341861 0.285957 15 1 0 1.867038 -1.176445 0.595836 16 1 0 1.883756 1.417018 0.635838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.105820 0.000000 3 C 2.882330 1.381416 0.000000 4 C 2.820853 2.895926 2.113803 0.000000 5 C 2.426644 3.065900 2.713124 1.379489 0.000000 6 C 1.380322 2.731330 3.052354 2.423901 1.410195 7 H 1.086325 2.309426 2.874425 2.660540 2.762974 8 H 2.364198 1.083541 2.151286 3.579438 3.365020 9 H 3.550623 2.147361 1.083556 2.400456 2.769700 10 H 3.893043 3.669747 2.567638 1.080934 2.148894 11 H 3.392008 3.912537 3.432265 2.143606 1.089536 12 H 2.143777 3.458715 3.898028 3.389701 2.152364 13 H 2.655845 2.880723 2.337243 1.085227 2.156288 14 H 3.557211 2.149550 1.083092 2.357531 3.373342 15 H 2.373841 1.084154 2.148055 3.549202 3.876852 16 H 1.082614 2.570820 3.666281 3.896385 3.407119 6 7 8 9 10 6 C 0.000000 7 H 2.160197 0.000000 8 H 2.786311 2.959620 0.000000 9 H 3.338373 3.751858 2.494207 0.000000 10 H 3.407103 3.691600 4.355733 2.565615 0.000000 11 H 2.154902 3.837511 4.036191 3.154587 2.485547 12 H 1.089724 3.095304 3.183373 3.999872 4.279222 13 H 2.750937 2.087036 3.760832 3.008813 1.808204 14 H 3.867376 3.222859 3.085587 1.813275 2.546628 15 H 3.402776 2.249805 1.816150 3.082041 4.342829 16 H 2.145455 1.810474 2.521079 4.325931 4.962573 11 12 13 14 15 11 H 0.000000 12 H 2.447071 0.000000 13 H 3.092617 3.825131 0.000000 14 H 4.117629 4.815230 2.278193 0.000000 15 H 4.826659 4.163232 3.203979 2.492469 0.000000 16 H 4.276847 2.477567 3.692203 4.368407 2.593825 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 0.317692 -1.424029 0.497034 2 6 0 -1.489379 -0.634863 -0.242012 3 6 0 -1.421525 0.744707 -0.264238 4 6 0 0.434498 1.394370 0.511184 5 6 0 1.290165 0.658304 -0.281930 6 6 0 1.239224 -0.750969 -0.279534 7 1 0 0.005699 -1.050725 1.468325 8 1 0 -1.367009 -1.215683 -1.148508 9 1 0 -1.251385 1.275437 -1.193469 10 1 0 0.359214 2.467788 0.408607 11 1 0 1.897084 1.155868 -1.037688 12 1 0 1.813400 -1.289767 -1.032871 13 1 0 0.106281 1.033849 1.480728 14 1 0 -1.922295 1.339331 0.489909 15 1 0 -2.039929 -1.149913 0.537094 16 1 0 0.174889 -2.491304 0.384848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4091337 3.8615964 2.4503823 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 144.0294656436 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993748 0.004767 0.001123 0.111542 Ang= 12.82 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) = 0.112954360856 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0054 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 0.000606223 -0.000839406 0.001771901 2 6 0.001646301 0.002657640 0.000779969 3 6 -0.002344387 -0.001557464 -0.000108484 4 6 0.001516525 -0.002003558 0.000017871 5 6 0.000455882 0.001178885 -0.000149332 6 6 -0.000401922 -0.000826664 -0.002047870 7 1 -0.000323354 0.000652893 0.000120500 8 1 -0.000520333 -0.000374517 -0.000408065 9 1 -0.000413668 0.001157383 0.000242692 10 1 -0.000348784 -0.000082140 -0.000451213 11 1 0.000068513 0.000302961 -0.000055526 12 1 -0.000093823 0.000242938 0.000093572 13 1 0.000151762 -0.000097091 0.000333840 14 1 0.000331558 -0.000070699 0.000301660 15 1 -0.000346493 0.000184287 -0.000182395 16 1 0.000015999 -0.000525448 -0.000259119 ------------------------------------------------------------------- Cartesian Forces: Max 0.002657640 RMS 0.000908080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005220167 RMS 0.001216919 Search for a saddle point. Step number 43 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 39 40 41 42 43 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 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.12985 0.00195 0.01264 0.01830 0.02219 Eigenvalues --- 0.02771 0.03096 0.03383 0.03701 0.04252 Eigenvalues --- 0.04654 0.05899 0.06870 0.08268 0.08965 Eigenvalues --- 0.10475 0.10750 0.11207 0.11832 0.12709 Eigenvalues --- 0.14127 0.14670 0.15589 0.16078 0.19196 Eigenvalues --- 0.24262 0.24687 0.25031 0.25408 0.25932 Eigenvalues --- 0.26452 0.26576 0.27068 0.27285 0.28022 Eigenvalues --- 0.34476 0.43895 0.48908 0.60837 0.84711 Eigenvalues --- 0.95484 1.03931 Eigenvectors required to have negative eigenvalues: R1 D24 D25 D20 D10 1 0.53879 -0.35402 -0.30378 -0.26317 0.22695 D12 A3 D19 D16 D17 1 0.19933 -0.18998 0.17291 -0.17177 0.15046 RFO step: Lambda0=1.158932431D-04 Lambda=-3.00194822D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03292529 RMS(Int)= 0.00056552 Iteration 2 RMS(Cart)= 0.00089285 RMS(Int)= 0.00002633 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00002633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97942 -0.00230 0.00000 0.01005 0.01005 3.98947 R2 2.60843 -0.00008 0.00000 0.00018 0.00018 2.60861 R3 2.05286 -0.00015 0.00000 -0.00031 -0.00031 2.05255 R4 2.04584 -0.00019 0.00000 -0.00229 -0.00229 2.04356 R5 2.61050 0.00229 0.00000 0.00215 0.00215 2.61265 R6 2.04760 -0.00009 0.00000 0.00005 0.00005 2.04764 R7 2.04875 -0.00039 0.00000 -0.00542 -0.00542 2.04334 R8 2.04762 -0.00010 0.00000 -0.00086 -0.00086 2.04676 R9 2.04675 0.00014 0.00000 -0.00155 -0.00155 2.04520 R10 2.60686 0.00156 0.00000 -0.00377 -0.00377 2.60309 R11 2.04267 0.00042 0.00000 0.00207 0.00207 2.04473 R12 2.05078 0.00038 0.00000 0.00067 0.00067 2.05145 R13 2.66488 -0.00124 0.00000 0.00103 0.00103 2.66591 R14 2.05893 0.00009 0.00000 0.00145 0.00145 2.06037 R15 2.05928 0.00011 0.00000 0.00075 0.00075 2.06003 A1 1.76474 -0.00522 0.00000 -0.01682 -0.01682 1.74791 A2 1.50931 0.00111 0.00000 0.00815 0.00813 1.51744 A3 1.79249 0.00298 0.00000 -0.00257 -0.00253 1.78996 A4 2.12610 0.00018 0.00000 -0.00426 -0.00425 2.12185 A5 2.10652 0.00066 0.00000 0.00775 0.00768 2.11421 A6 1.97527 -0.00021 0.00000 0.00133 0.00132 1.97659 A7 1.91532 -0.00256 0.00000 -0.00677 -0.00677 1.90855 A8 1.56661 0.00099 0.00000 0.00658 0.00652 1.57313 A9 1.57633 0.00120 0.00000 -0.01090 -0.01085 1.56548 A10 2.11334 0.00013 0.00000 -0.01605 -0.01607 2.09727 A11 2.10708 -0.00005 0.00000 0.01292 0.01287 2.11994 A12 1.98658 0.00018 0.00000 0.00841 0.00842 1.99500 A13 2.10675 0.00009 0.00000 -0.00359 -0.00363 2.10312 A14 2.11106 -0.00042 0.00000 -0.00045 -0.00049 2.11057 A15 1.98320 0.00051 0.00000 0.01140 0.01135 1.99455 A16 2.11590 -0.00051 0.00000 -0.00395 -0.00396 2.11194 A17 2.12232 0.00028 0.00000 0.00478 0.00477 2.12709 A18 1.97536 0.00024 0.00000 0.00245 0.00244 1.97780 A19 2.10580 -0.00118 0.00000 0.00392 0.00392 2.10972 A20 2.09515 0.00069 0.00000 0.00092 0.00092 2.09607 A21 2.06880 0.00031 0.00000 -0.00500 -0.00500 2.06381 A22 2.10873 -0.00262 0.00000 -0.00229 -0.00229 2.10645 A23 2.09394 0.00159 0.00000 0.00412 0.00412 2.09806 A24 2.06452 0.00090 0.00000 -0.00214 -0.00214 2.06238 D1 -0.87235 -0.00049 0.00000 -0.05294 -0.05288 -0.92522 D2 1.27729 -0.00052 0.00000 -0.06913 -0.06910 1.20819 D3 -3.01934 -0.00035 0.00000 -0.06068 -0.06067 -3.08001 D4 1.25258 -0.00036 0.00000 -0.05653 -0.05651 1.19607 D5 -2.88097 -0.00039 0.00000 -0.07273 -0.07274 -2.95371 D6 -0.89441 -0.00021 0.00000 -0.06427 -0.06431 -0.95872 D7 -3.05886 -0.00024 0.00000 -0.05346 -0.05346 -3.11231 D8 -0.90922 -0.00027 0.00000 -0.06966 -0.06968 -0.97890 D9 1.07734 -0.00009 0.00000 -0.06120 -0.06126 1.01609 D10 1.01745 -0.00237 0.00000 0.01471 0.01475 1.03220 D11 -1.92966 -0.00170 0.00000 0.01677 0.01681 -1.91285 D12 -0.60153 -0.00045 0.00000 0.01651 0.01650 -0.58503 D13 2.73454 0.00022 0.00000 0.01857 0.01856 2.75310 D14 2.97501 -0.00212 0.00000 0.00290 0.00287 2.97788 D15 0.02789 -0.00145 0.00000 0.00496 0.00493 0.03283 D16 1.79169 -0.00073 0.00000 0.01251 0.01256 1.80425 D17 -1.80130 -0.00013 0.00000 0.03449 0.03455 -1.76674 D18 0.00814 -0.00027 0.00000 0.01685 0.01682 0.02496 D19 2.69835 0.00033 0.00000 0.03883 0.03881 2.73716 D20 -2.69876 -0.00100 0.00000 0.00051 0.00047 -2.69829 D21 -0.00856 -0.00041 0.00000 0.02249 0.02246 0.01391 D22 -2.97730 0.00065 0.00000 0.01904 0.01904 -2.95825 D23 -0.01362 -0.00045 0.00000 0.01748 0.01748 0.00386 D24 0.58323 0.00056 0.00000 0.00907 0.00907 0.59230 D25 -2.73627 -0.00054 0.00000 0.00751 0.00750 -2.72877 D26 0.02030 -0.00132 0.00000 0.00174 0.00174 0.02204 D27 2.97062 -0.00189 0.00000 0.00040 0.00040 2.97101 D28 -2.94602 -0.00027 0.00000 0.00271 0.00270 -2.94332 D29 0.00430 -0.00085 0.00000 0.00136 0.00136 0.00566 Item Value Threshold Converged? Maximum Force 0.005220 0.000450 NO RMS Force 0.001217 0.000300 NO Maximum Displacement 0.100120 0.001800 NO RMS Displacement 0.032921 0.001200 NO Predicted change in Energy=-9.845682D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.889032 0.982216 0.654405 2 6 0 1.207511 -0.903314 -0.240163 3 6 0 -0.002369 -1.560109 -0.367709 4 6 0 -1.580341 -0.349148 0.345425 5 6 0 -1.314584 0.812761 -0.345104 6 6 0 -0.086037 1.486830 -0.182350 7 1 0 0.635725 0.443542 1.562926 8 1 0 1.659080 -0.422117 -1.099611 9 1 0 -0.496972 -1.619378 -1.329459 10 1 0 -2.441577 -0.957403 0.102361 11 1 0 -1.977716 1.135324 -1.148202 12 1 0 0.145801 2.305679 -0.863603 13 1 0 -1.205080 -0.517497 1.350074 14 1 0 -0.289903 -2.336624 0.329185 15 1 0 1.904863 -1.152850 0.547629 16 1 0 1.884169 1.405088 0.672233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.111138 0.000000 3 C 2.881446 1.382555 0.000000 4 C 2.822375 2.902090 2.113050 0.000000 5 C 2.425624 3.052357 2.711629 1.377494 0.000000 6 C 1.380417 2.718344 3.053718 2.425347 1.410739 7 H 1.086161 2.322087 2.854670 2.649834 2.753290 8 H 2.375226 1.083567 2.142690 3.547858 3.307095 9 H 3.553170 2.145827 1.083100 2.364827 2.748226 10 H 3.893563 3.665527 2.556160 1.082027 2.145651 11 H 3.389849 3.889248 3.431694 2.143008 1.090302 12 H 2.146693 3.437083 3.900280 3.389605 2.151829 13 H 2.668033 2.915185 2.341865 1.085579 2.157592 14 H 3.536998 2.149601 1.082272 2.369716 3.379832 15 H 2.366817 1.081288 2.154353 3.582383 3.876265 16 H 1.081405 2.572752 3.665093 3.897047 3.408496 6 7 8 9 10 6 C 0.000000 7 H 2.157633 0.000000 8 H 2.744244 2.980893 0.000000 9 H 3.336653 3.728879 2.476857 0.000000 10 H 3.406451 3.683163 4.306583 2.503959 0.000000 11 H 2.152877 3.828688 3.956547 3.132705 2.481648 12 H 1.090123 3.097680 3.128351 4.004529 4.274964 13 H 2.760056 2.087455 3.770075 2.982525 1.810864 14 H 3.862904 3.179344 3.083071 1.818906 2.565814 15 H 3.385921 2.278159 1.818730 3.083815 4.373557 16 H 2.149117 1.810115 2.555147 4.338663 4.961673 11 12 13 14 15 11 H 0.000000 12 H 2.441322 0.000000 13 H 3.093568 3.833480 0.000000 14 H 4.133498 4.812853 2.277934 0.000000 15 H 4.815184 4.128837 3.274040 2.503205 0.000000 16 H 4.277956 2.488328 3.701252 4.341046 2.561055 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 0.335088 -1.417364 0.512476 2 6 0 -1.474203 -0.654969 -0.263490 3 6 0 -1.435162 0.726887 -0.243260 4 6 0 0.421570 1.403675 0.504729 5 6 0 1.275484 0.669968 -0.288993 6 6 0 1.242766 -0.740341 -0.277025 7 1 0 0.018158 -1.028558 1.475871 8 1 0 -1.305625 -1.190922 -1.190017 9 1 0 -1.259281 1.285248 -1.154526 10 1 0 0.324341 2.473866 0.378163 11 1 0 1.869629 1.165843 -1.057015 12 1 0 1.817679 -1.274813 -1.033453 13 1 0 0.110173 1.056847 1.485149 14 1 0 -1.945110 1.286474 0.530127 15 1 0 -2.022858 -1.215043 0.481142 16 1 0 0.199636 -2.486080 0.417941 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990822 3.8743724 2.4574326 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 144.0875392643 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000178 -0.000119 -0.006288 Ang= 0.72 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) = 0.112939584954 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0054 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 -0.000906915 -0.000042601 0.000833702 2 6 -0.001497587 0.001498291 -0.000814102 3 6 0.000500508 -0.000372159 0.000288802 4 6 0.000081923 -0.002694793 0.000946148 5 6 -0.000111363 0.002639672 -0.000993972 6 6 0.000839772 -0.000468039 -0.000941409 7 1 0.000057295 0.000449727 0.000257056 8 1 0.000751383 -0.000317562 -0.000091889 9 1 0.000009362 -0.000227184 -0.000239191 10 1 -0.000509508 0.000279369 0.000327809 11 1 0.000099791 -0.000001785 0.000039243 12 1 0.000079324 0.000136032 0.000506039 13 1 0.000370811 -0.000085772 -0.000177699 14 1 0.000141285 -0.000296373 0.000083315 15 1 -0.000063086 -0.000409607 0.000431410 16 1 0.000157005 -0.000087213 -0.000455260 ------------------------------------------------------------------- Cartesian Forces: Max 0.002694793 RMS 0.000760554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002670247 RMS 0.000521414 Search for a saddle point. Step number 44 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 42 43 44 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 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.13409 0.00095 0.01203 0.01844 0.02267 Eigenvalues --- 0.02840 0.03136 0.03392 0.03681 0.04232 Eigenvalues --- 0.04654 0.05932 0.06906 0.08258 0.08944 Eigenvalues --- 0.10471 0.10716 0.11186 0.11812 0.12705 Eigenvalues --- 0.14125 0.14630 0.15565 0.16069 0.19159 Eigenvalues --- 0.24258 0.24688 0.25029 0.25425 0.25937 Eigenvalues --- 0.26453 0.26576 0.27066 0.27283 0.28015 Eigenvalues --- 0.34192 0.43974 0.48912 0.60931 0.84725 Eigenvalues --- 0.95480 1.03909 Eigenvectors required to have negative eigenvalues: R1 D24 D25 D20 D10 1 0.53562 -0.35320 -0.30715 -0.26033 0.22643 D12 A3 D19 D16 D17 1 0.20017 -0.18870 0.17677 -0.17310 0.15208 RFO step: Lambda0=5.464794867D-09 Lambda=-1.17682090D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01075332 RMS(Int)= 0.00007952 Iteration 2 RMS(Cart)= 0.00008463 RMS(Int)= 0.00002020 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98947 0.00023 0.00000 0.00549 0.00549 3.99496 R2 2.60861 -0.00049 0.00000 -0.00181 -0.00181 2.60681 R3 2.05255 -0.00002 0.00000 -0.00076 -0.00076 2.05178 R4 2.04356 0.00010 0.00000 0.00022 0.00022 2.04378 R5 2.61265 -0.00016 0.00000 -0.00248 -0.00248 2.61017 R6 2.04764 0.00024 0.00000 0.00028 0.00028 2.04792 R7 2.04334 0.00037 0.00000 0.00359 0.00359 2.04693 R8 2.04676 0.00022 0.00000 0.00097 0.00097 2.04773 R9 2.04520 0.00023 0.00000 0.00155 0.00155 2.04674 R10 2.60309 0.00267 0.00000 0.00677 0.00677 2.60986 R11 2.04473 0.00017 0.00000 -0.00023 -0.00023 2.04451 R12 2.05145 -0.00002 0.00000 0.00036 0.00036 2.05180 R13 2.66591 -0.00002 0.00000 0.00100 0.00100 2.66691 R14 2.06037 -0.00009 0.00000 -0.00205 -0.00205 2.05832 R15 2.06003 -0.00020 0.00000 -0.00106 -0.00106 2.05898 A1 1.74791 0.00079 0.00000 -0.00590 -0.00590 1.74201 A2 1.51744 0.00016 0.00000 0.00319 0.00320 1.52064 A3 1.78996 -0.00066 0.00000 -0.00488 -0.00488 1.78508 A4 2.12185 0.00001 0.00000 0.00067 0.00067 2.12252 A5 2.11421 -0.00020 0.00000 0.00098 0.00094 2.11515 A6 1.97659 0.00007 0.00000 0.00160 0.00160 1.97819 A7 1.90855 0.00177 0.00000 0.00532 0.00528 1.91383 A8 1.57313 -0.00033 0.00000 0.00898 0.00890 1.58203 A9 1.56548 -0.00067 0.00000 -0.00784 -0.00783 1.55765 A10 2.09727 0.00019 0.00000 0.00894 0.00887 2.10614 A11 2.11994 -0.00056 0.00000 -0.00366 -0.00364 2.11630 A12 1.99500 0.00002 0.00000 -0.00854 -0.00852 1.98648 A13 2.10312 0.00006 0.00000 0.00150 0.00148 2.10459 A14 2.11057 -0.00022 0.00000 -0.00180 -0.00182 2.10874 A15 1.99455 0.00004 0.00000 -0.00490 -0.00493 1.98963 A16 2.11194 -0.00007 0.00000 0.00012 0.00009 2.11203 A17 2.12709 -0.00010 0.00000 -0.00463 -0.00466 2.12243 A18 1.97780 0.00009 0.00000 -0.00024 -0.00028 1.97752 A19 2.10972 -0.00056 0.00000 -0.00517 -0.00517 2.10455 A20 2.09607 0.00024 0.00000 0.00096 0.00096 2.09703 A21 2.06381 0.00031 0.00000 0.00391 0.00391 2.06771 A22 2.10645 -0.00026 0.00000 -0.00105 -0.00106 2.10539 A23 2.09806 -0.00005 0.00000 -0.00005 -0.00006 2.09800 A24 2.06238 0.00040 0.00000 0.00280 0.00279 2.06517 D1 -0.92522 -0.00033 0.00000 -0.01523 -0.01524 -0.94046 D2 1.20819 0.00014 0.00000 -0.00062 -0.00059 1.20760 D3 -3.08001 0.00016 0.00000 -0.00920 -0.00919 -3.08920 D4 1.19607 -0.00026 0.00000 -0.01426 -0.01428 1.18179 D5 -2.95371 0.00021 0.00000 0.00036 0.00038 -2.95333 D6 -0.95872 0.00023 0.00000 -0.00822 -0.00823 -0.96695 D7 -3.11231 -0.00018 0.00000 -0.01210 -0.01213 -3.12445 D8 -0.97890 0.00029 0.00000 0.00252 0.00252 -0.97638 D9 1.01609 0.00031 0.00000 -0.00607 -0.00608 1.01001 D10 1.03220 0.00060 0.00000 0.01110 0.01109 1.04329 D11 -1.91285 0.00001 0.00000 0.00056 0.00056 -1.91229 D12 -0.58503 -0.00009 0.00000 0.01083 0.01083 -0.57421 D13 2.75310 -0.00068 0.00000 0.00029 0.00030 2.75340 D14 2.97788 0.00026 0.00000 0.00120 0.00119 2.97907 D15 0.03283 -0.00033 0.00000 -0.00934 -0.00934 0.02349 D16 1.80425 0.00040 0.00000 0.02756 0.02758 1.83183 D17 -1.76674 0.00012 0.00000 0.01225 0.01228 -1.75446 D18 0.02496 -0.00047 0.00000 0.00844 0.00841 0.03338 D19 2.73716 -0.00075 0.00000 -0.00686 -0.00688 2.73028 D20 -2.69829 0.00052 0.00000 0.01954 0.01954 -2.67876 D21 0.01391 0.00024 0.00000 0.00423 0.00424 0.01814 D22 -2.95825 -0.00058 0.00000 -0.01651 -0.01651 -2.97476 D23 0.00386 -0.00057 0.00000 -0.01806 -0.01805 -0.01419 D24 0.59230 -0.00034 0.00000 -0.00245 -0.00246 0.58985 D25 -2.72877 -0.00034 0.00000 -0.00400 -0.00400 -2.73277 D26 0.02204 -0.00069 0.00000 -0.00985 -0.00986 0.01218 D27 2.97101 -0.00016 0.00000 0.00017 0.00017 2.97119 D28 -2.94332 -0.00069 0.00000 -0.00806 -0.00806 -2.95138 D29 0.00566 -0.00016 0.00000 0.00196 0.00197 0.00763 Item Value Threshold Converged? Maximum Force 0.002670 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.053791 0.001800 NO RMS Displacement 0.010759 0.001200 NO Predicted change in Energy=-5.900474D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.883418 0.982878 0.659380 2 6 0 1.203290 -0.899970 -0.247121 3 6 0 -0.000234 -1.566258 -0.371310 4 6 0 -1.579888 -0.346649 0.345181 5 6 0 -1.316207 0.818913 -0.347145 6 6 0 -0.084538 1.488186 -0.183614 7 1 0 0.623961 0.441983 1.564356 8 1 0 1.662032 -0.422624 -1.105101 9 1 0 -0.488357 -1.647843 -1.335308 10 1 0 -2.450095 -0.946914 0.115085 11 1 0 -1.980335 1.141827 -1.147803 12 1 0 0.152145 2.308217 -0.860873 13 1 0 -1.196668 -0.512228 1.347486 14 1 0 -0.280525 -2.341360 0.331356 15 1 0 1.902683 -1.145444 0.542746 16 1 0 1.880919 1.400286 0.680721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114043 0.000000 3 C 2.888123 1.381244 0.000000 4 C 2.816778 2.898804 2.120403 0.000000 5 C 2.424526 3.051627 2.724226 1.381079 0.000000 6 C 1.379462 2.714005 3.061367 2.425348 1.411267 7 H 1.085756 2.327640 2.858226 2.639181 2.749575 8 H 2.386434 1.083712 2.146969 3.552342 3.314486 9 H 3.575086 2.145958 1.083611 2.389265 2.783287 10 H 3.890072 3.671596 2.573322 1.081907 2.148838 11 H 3.390023 3.887883 3.443467 2.145908 1.089217 12 H 2.145333 3.431335 3.908254 3.391580 2.153601 13 H 2.652469 2.907390 2.344503 1.085767 2.158241 14 H 3.537360 2.148010 1.083090 2.380631 3.394161 15 H 2.362681 1.083189 2.152598 3.578464 3.874514 16 H 1.081524 2.571235 3.666864 3.891215 3.408243 6 7 8 9 10 6 C 0.000000 7 H 2.156829 0.000000 8 H 2.747880 2.991845 0.000000 9 H 3.365137 3.743351 2.485625 0.000000 10 H 3.408048 3.671409 4.321264 2.538377 0.000000 11 H 2.154918 3.824650 3.964362 3.169135 2.485638 12 H 1.089563 3.096316 3.130000 4.035560 4.280189 13 H 2.753681 2.066940 3.767675 2.998118 1.810758 14 H 3.868983 3.175749 3.085203 1.817120 2.588105 15 H 3.378263 2.280076 1.815428 3.081650 4.378240 16 H 2.148913 1.810828 2.561264 4.355334 4.958526 11 12 13 14 15 11 H 0.000000 12 H 2.447502 0.000000 13 H 3.094592 3.827670 0.000000 14 H 4.148476 4.819458 2.284198 0.000000 15 H 4.813252 4.118532 3.264131 2.498259 0.000000 16 H 4.280139 2.487873 3.684268 4.335183 2.549559 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 0.369011 -1.406499 0.517104 2 6 0 -1.457046 -0.683640 -0.265307 3 6 0 -1.458631 0.697388 -0.240945 4 6 0 0.393962 1.410141 0.504703 5 6 0 1.265082 0.695359 -0.293805 6 6 0 1.256720 -0.715830 -0.281560 7 1 0 0.047686 -1.018144 1.478768 8 1 0 -1.286659 -1.220033 -1.191419 9 1 0 -1.320077 1.265078 -1.153493 10 1 0 0.285318 2.480659 0.391960 11 1 0 1.847125 1.204534 -1.060852 12 1 0 1.839419 -1.242834 -1.036461 13 1 0 0.091412 1.048330 1.482684 14 1 0 -1.980190 1.238057 0.539270 15 1 0 -1.988837 -1.259536 0.482249 16 1 0 0.250218 -2.477625 0.426154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4016749 3.8568255 2.4551314 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 144.0145246100 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.000020 -0.001152 -0.010567 Ang= 1.22 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) = 0.112923851033 A.U. after 12 cycles NFock= 11 Conv=0.10D-07 -V/T= 1.0054 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 -0.000140127 -0.000034589 0.000306474 2 6 0.000773623 0.000321697 0.000001752 3 6 0.000252018 -0.000970544 -0.000154550 4 6 0.000005304 0.001088161 -0.000777411 5 6 -0.000179263 -0.001714273 0.000937754 6 6 0.000089962 -0.000024684 -0.000585296 7 1 0.000127238 0.000261629 0.000372246 8 1 -0.000216466 -0.000020886 -0.000040799 9 1 -0.000629024 0.000939468 0.000492579 10 1 0.000221667 -0.000013183 -0.000184636 11 1 0.000002821 0.000085857 -0.000062017 12 1 0.000020296 0.000141653 0.000104554 13 1 0.000428402 -0.000401692 -0.000435572 14 1 -0.000215789 0.000364336 0.000107725 15 1 -0.000578860 -0.000072343 0.000202491 16 1 0.000038199 0.000049391 -0.000285295 ------------------------------------------------------------------- Cartesian Forces: Max 0.001714273 RMS 0.000477566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002487416 RMS 0.000719938 Search for a saddle point. Step number 45 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 42 43 44 45 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 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.13825 -0.00356 0.00993 0.01832 0.02384 Eigenvalues --- 0.02950 0.03145 0.03419 0.03769 0.04238 Eigenvalues --- 0.04652 0.05984 0.07016 0.08278 0.08975 Eigenvalues --- 0.10498 0.10701 0.11190 0.11834 0.12729 Eigenvalues --- 0.14200 0.14702 0.15576 0.16077 0.19210 Eigenvalues --- 0.24257 0.24690 0.25036 0.25500 0.25973 Eigenvalues --- 0.26464 0.26577 0.27068 0.27287 0.28014 Eigenvalues --- 0.34107 0.45377 0.49160 0.61099 0.84828 Eigenvalues --- 0.95534 1.05267 Eigenvectors required to have negative eigenvalues: R1 D24 D25 D20 D10 1 0.51948 -0.35304 -0.30492 -0.28188 0.21326 D16 A3 D12 D19 D18 1 -0.21259 -0.18444 0.18198 0.18043 -0.16572 RFO step: Lambda0=5.788890167D-06 Lambda=-3.55946940D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11785847 RMS(Int)= 0.00759773 Iteration 2 RMS(Cart)= 0.01229750 RMS(Int)= 0.00054394 Iteration 3 RMS(Cart)= 0.00009444 RMS(Int)= 0.00054108 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00054108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99496 -0.00085 0.00000 -0.07293 -0.07293 3.92204 R2 2.60681 -0.00011 0.00000 0.00750 0.00750 2.61431 R3 2.05178 0.00015 0.00000 -0.00159 -0.00159 2.05019 R4 2.04378 0.00005 0.00000 0.00376 0.00376 2.04755 R5 2.61017 0.00032 0.00000 -0.00123 -0.00123 2.60894 R6 2.04792 -0.00007 0.00000 0.00537 0.00537 2.05329 R7 2.04693 -0.00021 0.00000 0.00481 0.00481 2.05174 R8 2.04773 -0.00023 0.00000 0.00137 0.00137 2.04910 R9 2.04674 -0.00014 0.00000 -0.00138 -0.00138 2.04537 R10 2.60986 -0.00139 0.00000 0.01530 0.01530 2.62516 R11 2.04451 -0.00013 0.00000 0.00233 0.00233 2.04684 R12 2.05180 -0.00019 0.00000 -0.00269 -0.00269 2.04911 R13 2.66691 0.00010 0.00000 -0.00624 -0.00624 2.66067 R14 2.05832 0.00007 0.00000 -0.00001 -0.00001 2.05831 R15 2.05898 0.00005 0.00000 -0.00017 -0.00017 2.05880 A1 1.74201 -0.00225 0.00000 0.06685 0.06640 1.80841 A2 1.52064 0.00009 0.00000 -0.00020 -0.00074 1.51991 A3 1.78508 0.00180 0.00000 0.01300 0.01312 1.79820 A4 2.12252 0.00020 0.00000 0.01375 0.01237 2.13489 A5 2.11515 0.00010 0.00000 -0.01735 -0.01908 2.09607 A6 1.97819 -0.00010 0.00000 -0.02869 -0.02923 1.94896 A7 1.91383 -0.00249 0.00000 0.04345 0.04324 1.95706 A8 1.58203 0.00075 0.00000 -0.06431 -0.06401 1.51801 A9 1.55765 0.00115 0.00000 0.04865 0.04812 1.60577 A10 2.10614 0.00027 0.00000 0.00984 0.01045 2.11658 A11 2.11630 -0.00011 0.00000 -0.00747 -0.00955 2.10675 A12 1.98648 0.00017 0.00000 -0.01612 -0.01524 1.97124 A13 2.10459 0.00033 0.00000 -0.00479 -0.00508 2.09951 A14 2.10874 0.00011 0.00000 0.00614 0.00585 2.11459 A15 1.98963 -0.00007 0.00000 0.01602 0.01571 2.00534 A16 2.11203 -0.00011 0.00000 -0.00441 -0.00469 2.10734 A17 2.12243 0.00036 0.00000 0.00724 0.00696 2.12938 A18 1.97752 0.00003 0.00000 0.01331 0.01300 1.99052 A19 2.10455 -0.00005 0.00000 0.00288 0.00285 2.10741 A20 2.09703 -0.00005 0.00000 -0.00400 -0.00403 2.09299 A21 2.06771 0.00000 0.00000 0.00332 0.00329 2.07101 A22 2.10539 -0.00082 0.00000 -0.00520 -0.00569 2.09970 A23 2.09800 0.00053 0.00000 0.00010 -0.00041 2.09759 A24 2.06517 0.00023 0.00000 -0.00414 -0.00462 2.06054 D1 -0.94046 -0.00015 0.00000 0.21274 0.21380 -0.72666 D2 1.20760 -0.00015 0.00000 0.20627 0.20658 1.41418 D3 -3.08920 0.00003 0.00000 0.19107 0.19028 -2.89892 D4 1.18179 -0.00004 0.00000 0.22985 0.23098 1.41277 D5 -2.95333 -0.00003 0.00000 0.22338 0.22376 -2.72957 D6 -0.96695 0.00014 0.00000 0.20818 0.20746 -0.75949 D7 -3.12445 -0.00005 0.00000 0.20093 0.20134 -2.92311 D8 -0.97638 -0.00004 0.00000 0.19446 0.19412 -0.78226 D9 1.01001 0.00013 0.00000 0.17926 0.17782 1.18782 D10 1.04329 -0.00175 0.00000 -0.05016 -0.04973 0.99356 D11 -1.91229 -0.00139 0.00000 0.00843 0.00887 -1.90342 D12 -0.57421 -0.00049 0.00000 -0.09442 -0.09445 -0.66866 D13 2.75340 -0.00013 0.00000 -0.03583 -0.03585 2.71755 D14 2.97907 -0.00107 0.00000 0.00648 0.00607 2.98514 D15 0.02349 -0.00072 0.00000 0.06507 0.06467 0.08816 D16 1.83183 -0.00082 0.00000 -0.21279 -0.21262 1.61921 D17 -1.75446 0.00014 0.00000 -0.16326 -0.16302 -1.91748 D18 0.03338 -0.00018 0.00000 -0.16630 -0.16631 -0.13294 D19 2.73028 0.00078 0.00000 -0.11676 -0.11671 2.61356 D20 -2.67876 -0.00114 0.00000 -0.12468 -0.12493 -2.80369 D21 0.01814 -0.00018 0.00000 -0.07514 -0.07533 -0.05719 D22 -2.97476 0.00054 0.00000 0.04260 0.04265 -2.93211 D23 -0.01419 -0.00012 0.00000 0.05715 0.05718 0.04299 D24 0.58985 -0.00027 0.00000 -0.00620 -0.00623 0.58362 D25 -2.73277 -0.00093 0.00000 0.00836 0.00830 -2.72447 D26 0.01218 -0.00104 0.00000 0.05127 0.05122 0.06340 D27 2.97119 -0.00135 0.00000 -0.00579 -0.00571 2.96548 D28 -2.95138 -0.00038 0.00000 0.03771 0.03763 -2.91375 D29 0.00763 -0.00070 0.00000 -0.01936 -0.01931 -0.01168 Item Value Threshold Converged? Maximum Force 0.002487 0.000450 NO RMS Force 0.000720 0.000300 NO Maximum Displacement 0.408525 0.001800 NO RMS Displacement 0.123120 0.001200 NO Predicted change in Energy=-1.017522D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.894376 0.980010 0.590762 2 6 0 1.203870 -0.926642 -0.168445 3 6 0 0.017694 -1.564294 -0.472457 4 6 0 -1.593507 -0.332469 0.433935 5 6 0 -1.345027 0.811487 -0.314012 6 6 0 -0.115056 1.488321 -0.207078 7 1 0 0.695601 0.507028 1.546700 8 1 0 1.806836 -0.458479 -0.941660 9 1 0 -0.395461 -1.502902 -1.473115 10 1 0 -2.448829 -0.960697 0.217268 11 1 0 -2.036595 1.106067 -1.102260 12 1 0 0.100773 2.276103 -0.928026 13 1 0 -1.187469 -0.467070 1.430336 14 1 0 -0.334168 -2.402381 0.115174 15 1 0 1.784050 -1.220041 0.701112 16 1 0 1.884512 1.418957 0.559803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.075452 0.000000 3 C 2.893525 1.380592 0.000000 4 C 2.817224 2.922536 2.221466 0.000000 5 C 2.421145 3.088552 2.743438 1.389173 0.000000 6 C 1.383431 2.751926 3.067003 2.431458 1.407966 7 H 1.084914 2.292481 2.971014 2.680115 2.778328 8 H 2.291320 1.086556 2.154995 3.670214 3.455575 9 H 3.476797 2.142917 1.084335 2.538123 2.757098 10 H 3.883665 3.673165 2.631309 1.083140 2.154361 11 H 3.387153 3.937578 3.427475 2.150722 1.089210 12 H 2.148577 3.471507 3.868216 3.395611 2.147662 13 H 2.670768 2.913041 2.505383 1.084343 2.168474 14 H 3.629885 2.150303 1.082361 2.443784 3.396319 15 H 2.375693 1.085736 2.148438 3.502436 3.866356 16 H 1.083515 2.548618 3.667473 3.896146 3.400367 6 7 8 9 10 6 C 0.000000 7 H 2.166988 0.000000 8 H 2.832544 2.891190 0.000000 9 H 3.260197 3.788075 2.494669 0.000000 10 H 3.409436 3.716053 4.439146 2.714351 0.000000 11 H 2.154016 3.852367 4.152777 3.104444 2.486483 12 H 1.089472 3.099631 3.223162 3.850227 4.276569 13 H 2.766722 2.123290 3.819987 3.182806 1.818305 14 H 3.910168 3.402110 3.078887 1.826329 2.561380 15 H 3.430253 2.209640 1.810854 3.091527 4.268329 16 H 2.142706 1.794182 2.405242 4.227090 4.955596 11 12 13 14 15 11 H 0.000000 12 H 2.442885 0.000000 13 H 3.099970 3.840109 0.000000 14 H 4.085291 4.813071 2.490623 0.000000 15 H 4.822889 4.208389 3.150978 2.495616 0.000000 16 H 4.270297 2.475896 3.708368 4.441043 2.644687 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 0.160741 -1.442090 0.466853 2 6 0 -1.563329 -0.470599 -0.158676 3 6 0 -1.360947 0.882995 -0.339950 4 6 0 0.617407 1.336207 0.563169 5 6 0 1.358241 0.523155 -0.285309 6 6 0 1.155481 -0.869983 -0.305849 7 1 0 -0.070855 -1.091220 1.466999 8 1 0 -1.575412 -1.156867 -1.000991 9 1 0 -1.087826 1.269376 -1.315602 10 1 0 0.629365 2.413153 0.448123 11 1 0 1.990829 0.970334 -1.050973 12 1 0 1.633316 -1.445797 -1.097721 13 1 0 0.290223 0.999844 1.540722 14 1 0 -1.799937 1.609705 0.331381 15 1 0 -2.125501 -0.837790 0.694528 16 1 0 -0.089770 -2.488840 0.342103 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3914104 3.7700112 2.4329948 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 143.5777141277 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997482 0.002982 -0.003976 0.070742 Ang= 8.13 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) = 0.115407786353 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 1.0055 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 -0.002578194 0.010174955 0.004263819 2 6 0.001569993 -0.004814336 -0.004328731 3 6 0.005237413 0.003158858 0.003822738 4 6 -0.000496723 0.010272168 -0.011429999 5 6 -0.007255616 -0.014234494 0.009836733 6 6 0.007705099 -0.004963938 -0.000888102 7 1 -0.002053311 -0.001228158 -0.000275711 8 1 -0.001789803 -0.000363084 -0.000647582 9 1 -0.001980373 0.000883805 0.002910693 10 1 0.001054206 0.001197150 0.001082212 11 1 0.000234471 -0.000331582 -0.000252068 12 1 0.000207682 0.000933610 0.000938297 13 1 0.002812603 -0.002713070 -0.003974393 14 1 -0.002325124 0.003087128 0.000509464 15 1 -0.001160930 -0.000150423 -0.000138813 16 1 0.000818606 -0.000908587 -0.001428558 ------------------------------------------------------------------- Cartesian Forces: Max 0.014234494 RMS 0.004513064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018724220 RMS 0.004772782 Search for a saddle point. Step number 46 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 41 42 43 45 46 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 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.15516 0.00337 0.00443 0.01461 0.02331 Eigenvalues --- 0.02891 0.03221 0.03474 0.03856 0.04313 Eigenvalues --- 0.04940 0.05972 0.06974 0.08095 0.08908 Eigenvalues --- 0.10381 0.10611 0.11194 0.11705 0.12707 Eigenvalues --- 0.14225 0.14541 0.15882 0.16197 0.19190 Eigenvalues --- 0.24259 0.24691 0.25034 0.25531 0.25994 Eigenvalues --- 0.26467 0.26576 0.27064 0.27312 0.28002 Eigenvalues --- 0.33477 0.46886 0.49136 0.62116 0.84977 Eigenvalues --- 0.95500 1.06158 Eigenvectors required to have negative eigenvalues: R1 D24 D25 D20 D16 1 -0.47567 0.36148 0.30421 0.27021 0.23742 D10 D11 D18 A3 D12 1 -0.21375 -0.19914 0.19585 0.16684 -0.16124 RFO step: Lambda0=1.002715861D-05 Lambda=-4.23908097D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07009122 RMS(Int)= 0.00190070 Iteration 2 RMS(Cart)= 0.00313265 RMS(Int)= 0.00024050 Iteration 3 RMS(Cart)= 0.00000734 RMS(Int)= 0.00024047 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.92204 -0.00250 0.00000 0.06090 0.06090 3.98293 R2 2.61431 -0.00402 0.00000 -0.00971 -0.00971 2.60460 R3 2.05019 0.00067 0.00000 0.00319 0.00319 2.05338 R4 2.04755 0.00042 0.00000 -0.00206 -0.00206 2.04549 R5 2.60894 -0.00569 0.00000 0.00067 0.00067 2.60962 R6 2.05329 -0.00069 0.00000 -0.00512 -0.00512 2.04817 R7 2.05174 -0.00069 0.00000 -0.00377 -0.00377 2.04797 R8 2.04910 -0.00188 0.00000 -0.00192 -0.00192 2.04718 R9 2.04537 -0.00136 0.00000 -0.00002 -0.00002 2.04535 R10 2.62516 -0.01552 0.00000 -0.02252 -0.02252 2.60264 R11 2.04684 -0.00174 0.00000 -0.00287 -0.00287 2.04396 R12 2.04911 -0.00226 0.00000 0.00117 0.00117 2.05028 R13 2.66067 0.00634 0.00000 0.00617 0.00617 2.66684 R14 2.05831 -0.00006 0.00000 0.00110 0.00110 2.05940 R15 2.05880 0.00010 0.00000 0.00277 0.00277 2.06157 A1 1.80841 -0.00949 0.00000 -0.03664 -0.03679 1.77163 A2 1.51991 -0.00230 0.00000 -0.01877 -0.01923 1.50068 A3 1.79820 0.00831 0.00000 -0.00012 0.00003 1.79823 A4 2.13489 0.00114 0.00000 -0.01070 -0.01175 2.12314 A5 2.09607 0.00031 0.00000 0.01503 0.01462 2.11069 A6 1.94896 0.00066 0.00000 0.02295 0.02268 1.97164 A7 1.95706 -0.01872 0.00000 -0.03916 -0.03929 1.91777 A8 1.51801 0.00781 0.00000 0.04375 0.04386 1.56187 A9 1.60577 0.00709 0.00000 -0.01672 -0.01705 1.58872 A10 2.11658 0.00209 0.00000 -0.00541 -0.00495 2.11163 A11 2.10675 0.00009 0.00000 0.00303 0.00223 2.10898 A12 1.97124 0.00034 0.00000 0.01045 0.01060 1.98184 A13 2.09951 0.00212 0.00000 0.00380 0.00370 2.10321 A14 2.11459 0.00110 0.00000 -0.00168 -0.00178 2.11281 A15 2.00534 -0.00180 0.00000 -0.01156 -0.01167 1.99367 A16 2.10734 0.00026 0.00000 0.00632 0.00625 2.11359 A17 2.12938 0.00145 0.00000 -0.00281 -0.00288 2.12650 A18 1.99052 -0.00049 0.00000 -0.01129 -0.01137 1.97915 A19 2.10741 0.00237 0.00000 0.00126 0.00125 2.10866 A20 2.09299 -0.00227 0.00000 0.00283 0.00283 2.09582 A21 2.07101 -0.00061 0.00000 -0.00472 -0.00472 2.06629 A22 2.09970 0.00271 0.00000 0.01965 0.01947 2.11917 A23 2.09759 -0.00018 0.00000 -0.00545 -0.00563 2.09197 A24 2.06054 -0.00255 0.00000 -0.00717 -0.00734 2.05320 D1 -0.72666 -0.00283 0.00000 -0.09149 -0.09126 -0.81792 D2 1.41418 -0.00074 0.00000 -0.08552 -0.08579 1.32840 D3 -2.89892 -0.00058 0.00000 -0.07366 -0.07412 -2.97304 D4 1.41277 -0.00314 0.00000 -0.11079 -0.11015 1.30262 D5 -2.72957 -0.00104 0.00000 -0.10482 -0.10468 -2.83425 D6 -0.75949 -0.00089 0.00000 -0.09296 -0.09301 -0.85250 D7 -2.92311 -0.00268 0.00000 -0.09151 -0.09119 -3.01430 D8 -0.78226 -0.00059 0.00000 -0.08554 -0.08572 -0.86798 D9 1.18782 -0.00043 0.00000 -0.07368 -0.07405 1.11377 D10 0.99356 -0.00934 0.00000 0.00722 0.00746 1.00102 D11 -1.90342 -0.00887 0.00000 -0.02510 -0.02488 -1.92830 D12 -0.66866 -0.00063 0.00000 0.05746 0.05739 -0.61127 D13 2.71755 -0.00016 0.00000 0.02514 0.02504 2.74259 D14 2.98514 -0.00568 0.00000 -0.01228 -0.01241 2.97273 D15 0.08816 -0.00521 0.00000 -0.04460 -0.04476 0.04340 D16 1.61921 -0.00076 0.00000 0.09833 0.09835 1.71756 D17 -1.91748 0.00306 0.00000 0.06778 0.06782 -1.84966 D18 -0.13294 0.00109 0.00000 0.07216 0.07212 -0.06082 D19 2.61356 0.00491 0.00000 0.04161 0.04159 2.65515 D20 -2.80369 -0.00529 0.00000 0.04925 0.04924 -2.75445 D21 -0.05719 -0.00147 0.00000 0.01869 0.01870 -0.03849 D22 -2.93211 0.00125 0.00000 -0.03499 -0.03497 -2.96708 D23 0.04299 -0.00242 0.00000 -0.03987 -0.03986 0.00312 D24 0.58362 -0.00259 0.00000 -0.00764 -0.00764 0.57598 D25 -2.72447 -0.00625 0.00000 -0.01252 -0.01254 -2.73701 D26 0.06340 -0.00777 0.00000 -0.04137 -0.04137 0.02204 D27 2.96548 -0.00792 0.00000 -0.00959 -0.00958 2.95589 D28 -2.91375 -0.00399 0.00000 -0.03725 -0.03725 -2.95100 D29 -0.01168 -0.00414 0.00000 -0.00546 -0.00547 -0.01714 Item Value Threshold Converged? Maximum Force 0.018724 0.000450 NO RMS Force 0.004773 0.000300 NO Maximum Displacement 0.248000 0.001800 NO RMS Displacement 0.070486 0.001200 NO Predicted change in Energy=-2.376132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.898332 0.996709 0.622831 2 6 0 1.209773 -0.918581 -0.199954 3 6 0 -0.003695 -1.546502 -0.400536 4 6 0 -1.579633 -0.356560 0.361915 5 6 0 -1.331735 0.807459 -0.331224 6 6 0 -0.102213 1.485495 -0.189383 7 1 0 0.676443 0.477931 1.551451 8 1 0 1.747051 -0.466005 -1.025319 9 1 0 -0.466777 -1.548125 -1.379889 10 1 0 -2.446374 -0.964655 0.140830 11 1 0 -2.015100 1.132258 -1.115545 12 1 0 0.112034 2.296313 -0.887105 13 1 0 -1.172458 -0.530690 1.352387 14 1 0 -0.329980 -2.350543 0.246410 15 1 0 1.846845 -1.193934 0.632399 16 1 0 1.889088 1.432429 0.608769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.107678 0.000000 3 C 2.885976 1.380949 0.000000 4 C 2.835441 2.900404 2.116807 0.000000 5 C 2.432948 3.075013 2.703632 1.377257 0.000000 6 C 1.378293 2.738795 3.040937 2.424844 1.411233 7 H 1.086601 2.302630 2.893298 2.683514 2.772333 8 H 2.361409 1.083845 2.150101 3.605998 3.403293 9 H 3.514341 2.144620 1.083319 2.385824 2.719674 10 H 3.907216 3.672284 2.568717 1.081619 2.146076 11 H 3.395351 3.929892 3.425309 2.142219 1.089790 12 H 2.141761 3.465941 3.875225 3.385192 2.147128 13 H 2.674579 2.869712 2.338936 1.084964 2.156515 14 H 3.585323 2.149557 1.082351 2.356043 3.363056 15 H 2.387193 1.083740 2.148431 3.537670 3.877824 16 H 1.082426 2.577353 3.670879 3.910684 3.412898 6 7 8 9 10 6 C 0.000000 7 H 2.156848 0.000000 8 H 2.815479 2.945669 0.000000 9 H 3.279187 3.742274 2.489526 0.000000 10 H 3.406959 3.717915 4.381024 2.563558 0.000000 11 H 2.154458 3.845181 4.088566 3.106708 2.482241 12 H 1.090937 3.093805 3.212909 3.918873 4.270365 13 H 2.754538 2.115509 3.765794 2.999749 1.810817 14 H 3.867426 3.273574 3.079421 1.818636 2.531987 15 H 3.413722 2.238221 1.813248 3.086682 4.327348 16 H 2.145959 1.808377 2.508878 4.288189 4.976064 11 12 13 14 15 11 H 0.000000 12 H 2.435551 0.000000 13 H 3.092916 3.828471 0.000000 14 H 4.101762 4.803489 2.290157 0.000000 15 H 4.835401 4.183335 3.174031 2.495055 0.000000 16 H 4.278556 2.478277 3.712125 4.400733 2.626810 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 0.247943 -1.448985 0.483427 2 6 0 -1.527410 -0.559573 -0.223239 3 6 0 -1.374949 0.811720 -0.280963 4 6 0 0.502492 1.374791 0.518435 5 6 0 1.320333 0.599543 -0.273375 6 6 0 1.199662 -0.806510 -0.278904 7 1 0 -0.045408 -1.077132 1.461371 8 1 0 -1.463349 -1.166353 -1.119026 9 1 0 -1.132374 1.299106 -1.217549 10 1 0 0.477794 2.450796 0.411193 11 1 0 1.959504 1.067693 -1.021664 12 1 0 1.743036 -1.358082 -1.047447 13 1 0 0.145373 1.029645 1.483053 14 1 0 -1.850971 1.457503 0.445571 15 1 0 -2.099030 -1.021918 0.572990 16 1 0 0.056998 -2.507172 0.359224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3952141 3.8680216 2.4445587 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 144.0030639629 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999555 -0.002982 0.006215 -0.029009 Ang= -3.42 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) = 0.113125803657 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 1.0054 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 -0.000477013 -0.000497815 0.003908971 2 6 0.001678311 0.000606548 -0.000808658 3 6 -0.000678104 -0.000848137 -0.000279031 4 6 0.000655977 -0.002034252 0.000726915 5 6 0.000172167 0.002265605 0.000684837 6 6 0.000198531 -0.000147002 -0.004440647 7 1 -0.000296733 0.000425201 0.000103323 8 1 -0.000938328 0.000575286 -0.000111187 9 1 0.000125912 -0.000482653 -0.000231739 10 1 -0.000334731 0.000060219 0.000103989 11 1 0.000225877 0.000096738 -0.000262490 12 1 0.000059173 0.000542573 0.000625312 13 1 0.000099768 -0.000082260 0.000266283 14 1 -0.000096207 0.000033316 0.000352714 15 1 -0.000454391 0.000119686 0.000071959 16 1 0.000059792 -0.000633053 -0.000710552 ------------------------------------------------------------------- Cartesian Forces: Max 0.004440647 RMS 0.001074980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002326670 RMS 0.000684700 Search for a saddle point. Step number 47 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 36 37 39 40 41 42 43 44 45 46 47 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 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.15948 0.00077 0.01284 0.02021 0.02373 Eigenvalues --- 0.02885 0.03242 0.03420 0.03867 0.04346 Eigenvalues --- 0.04906 0.06056 0.07010 0.08160 0.08815 Eigenvalues --- 0.10341 0.10626 0.11315 0.11775 0.12719 Eigenvalues --- 0.14364 0.14681 0.15999 0.16579 0.19153 Eigenvalues --- 0.24261 0.24691 0.25036 0.25557 0.26027 Eigenvalues --- 0.26466 0.26577 0.27060 0.27327 0.28038 Eigenvalues --- 0.33360 0.48629 0.49199 0.62695 0.85097 Eigenvalues --- 0.95861 1.06306 Eigenvectors required to have negative eigenvalues: R1 D24 D25 D20 D16 1 0.49697 -0.35182 -0.29702 -0.27471 -0.23634 D10 D11 D18 A3 D12 1 0.21677 0.19658 -0.18852 -0.17040 0.16962 RFO step: Lambda0=2.087031623D-06 Lambda=-9.52301780D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09453914 RMS(Int)= 0.00409579 Iteration 2 RMS(Cart)= 0.00975096 RMS(Int)= 0.00025593 Iteration 3 RMS(Cart)= 0.00004310 RMS(Int)= 0.00025499 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98293 0.00034 0.00000 -0.01473 -0.01473 3.96820 R2 2.60460 0.00082 0.00000 0.01194 0.01194 2.61654 R3 2.05338 -0.00005 0.00000 -0.00072 -0.00072 2.05265 R4 2.04549 -0.00019 0.00000 -0.00400 -0.00400 2.04149 R5 2.60962 0.00118 0.00000 0.00125 0.00125 2.61087 R6 2.04817 -0.00014 0.00000 -0.00016 -0.00016 2.04801 R7 2.04797 -0.00024 0.00000 -0.00322 -0.00322 2.04475 R8 2.04718 0.00016 0.00000 -0.00051 -0.00051 2.04667 R9 2.04535 0.00022 0.00000 -0.00064 -0.00064 2.04471 R10 2.60264 0.00221 0.00000 0.00815 0.00815 2.61079 R11 2.04396 0.00021 0.00000 -0.00039 -0.00039 2.04357 R12 2.05028 0.00029 0.00000 0.00149 0.00149 2.05178 R13 2.66684 -0.00101 0.00000 0.00241 0.00241 2.66925 R14 2.05940 0.00008 0.00000 0.00091 0.00091 2.06031 R15 2.06157 0.00001 0.00000 -0.00637 -0.00637 2.05520 A1 1.77163 -0.00060 0.00000 -0.04046 -0.04073 1.73090 A2 1.50068 0.00092 0.00000 0.05469 0.05483 1.55551 A3 1.79823 -0.00062 0.00000 -0.02428 -0.02447 1.77375 A4 2.12314 0.00017 0.00000 -0.00985 -0.00928 2.11386 A5 2.11069 -0.00007 0.00000 0.00672 0.00567 2.11636 A6 1.97164 0.00008 0.00000 0.00941 0.00977 1.98141 A7 1.91777 0.00214 0.00000 0.00336 0.00346 1.92124 A8 1.56187 -0.00099 0.00000 0.04211 0.04224 1.60411 A9 1.58872 -0.00108 0.00000 -0.04599 -0.04591 1.54281 A10 2.11163 -0.00012 0.00000 -0.01770 -0.01802 2.09361 A11 2.10898 -0.00040 0.00000 0.01111 0.01086 2.11984 A12 1.98184 0.00045 0.00000 0.00727 0.00789 1.98972 A13 2.10321 0.00016 0.00000 0.00239 0.00238 2.10559 A14 2.11281 -0.00022 0.00000 -0.00218 -0.00219 2.11062 A15 1.99367 0.00001 0.00000 0.00326 0.00325 1.99692 A16 2.11359 -0.00013 0.00000 -0.00121 -0.00121 2.11238 A17 2.12650 0.00006 0.00000 -0.00179 -0.00179 2.12471 A18 1.97915 -0.00001 0.00000 0.00328 0.00328 1.98244 A19 2.10866 -0.00093 0.00000 0.00202 0.00200 2.11066 A20 2.09582 0.00069 0.00000 0.00155 0.00153 2.09735 A21 2.06629 0.00019 0.00000 -0.00515 -0.00516 2.06112 A22 2.11917 -0.00233 0.00000 -0.03855 -0.03860 2.08057 A23 2.09197 0.00089 0.00000 0.01430 0.01424 2.10620 A24 2.05320 0.00153 0.00000 0.02841 0.02836 2.08156 D1 -0.81792 -0.00062 0.00000 -0.19579 -0.19530 -1.01323 D2 1.32840 -0.00069 0.00000 -0.19637 -0.19550 1.13289 D3 -2.97304 -0.00026 0.00000 -0.18835 -0.18813 3.12202 D4 1.30262 -0.00029 0.00000 -0.19686 -0.19697 1.10565 D5 -2.83425 -0.00037 0.00000 -0.19744 -0.19717 -3.03141 D6 -0.85250 0.00007 0.00000 -0.18941 -0.18979 -1.04229 D7 -3.01430 -0.00002 0.00000 -0.17558 -0.17607 3.09281 D8 -0.86798 -0.00010 0.00000 -0.17616 -0.17627 -1.04425 D9 1.11377 0.00034 0.00000 -0.16814 -0.16890 0.94487 D10 1.00102 0.00107 0.00000 0.08620 0.08625 1.08727 D11 -1.92830 0.00039 0.00000 0.05958 0.05966 -1.86864 D12 -0.61127 0.00031 0.00000 0.04830 0.04827 -0.56300 D13 2.74259 -0.00038 0.00000 0.02168 0.02169 2.76428 D14 2.97273 -0.00018 0.00000 0.02900 0.02893 3.00166 D15 0.04340 -0.00087 0.00000 0.00238 0.00235 0.04575 D16 1.71756 0.00039 0.00000 0.13656 0.13651 1.85407 D17 -1.84966 0.00024 0.00000 0.14691 0.14686 -1.70279 D18 -0.06082 0.00022 0.00000 0.08965 0.08978 0.02896 D19 2.65515 0.00008 0.00000 0.10000 0.10013 2.75528 D20 -2.75445 0.00031 0.00000 0.08605 0.08598 -2.66847 D21 -0.03849 0.00016 0.00000 0.09641 0.09633 0.05785 D22 -2.96708 -0.00009 0.00000 0.01559 0.01560 -2.95148 D23 0.00312 -0.00039 0.00000 0.00426 0.00425 0.00737 D24 0.57598 0.00014 0.00000 0.01403 0.01404 0.59001 D25 -2.73701 -0.00016 0.00000 0.00269 0.00268 -2.73432 D26 0.02204 -0.00059 0.00000 -0.01994 -0.01996 0.00208 D27 2.95589 0.00002 0.00000 0.00470 0.00474 2.96064 D28 -2.95100 -0.00035 0.00000 -0.00942 -0.00947 -2.96047 D29 -0.01714 0.00027 0.00000 0.01521 0.01524 -0.00191 Item Value Threshold Converged? Maximum Force 0.002327 0.000450 NO RMS Force 0.000685 0.000300 NO Maximum Displacement 0.256488 0.001800 NO RMS Displacement 0.095481 0.001200 NO Predicted change in Energy=-6.712301D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869913 0.963868 0.675012 2 6 0 1.202263 -0.882623 -0.268133 3 6 0 0.016794 -1.585434 -0.365972 4 6 0 -1.590477 -0.330247 0.354177 5 6 0 -1.310868 0.826316 -0.347904 6 6 0 -0.072858 1.488474 -0.192816 7 1 0 0.571074 0.432121 1.573795 8 1 0 1.619661 -0.400859 -1.144614 9 1 0 -0.489581 -1.683853 -1.318283 10 1 0 -2.455328 -0.933194 0.113465 11 1 0 -1.968721 1.150047 -1.154823 12 1 0 0.188854 2.293259 -0.875919 13 1 0 -1.212848 -0.493864 1.358909 14 1 0 -0.238677 -2.348493 0.357373 15 1 0 1.931161 -1.108790 0.498912 16 1 0 1.871238 1.366272 0.724858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.099883 0.000000 3 C 2.882777 1.381612 0.000000 4 C 2.798427 2.914067 2.162737 0.000000 5 C 2.412693 3.040175 2.753099 1.381571 0.000000 6 C 1.384614 2.693271 3.080086 2.431073 1.412506 7 H 1.086218 2.349393 2.853147 2.596339 2.718460 8 H 2.394920 1.083760 2.139786 3.543494 3.275471 9 H 3.582161 2.146421 1.083051 2.416887 2.813734 10 H 3.869290 3.677791 2.601282 1.081413 2.149076 11 H 3.382427 3.869511 3.470939 2.147422 1.090271 12 H 2.153256 3.388603 3.915854 3.400285 2.163304 13 H 2.632601 2.937883 2.383015 1.085754 2.160022 14 H 3.507364 2.148567 1.082013 2.429133 3.424387 15 H 2.335202 1.082036 2.154069 3.609572 3.869430 16 H 1.080308 2.547762 3.652594 3.872861 3.401201 6 7 8 9 10 6 C 0.000000 7 H 2.156721 0.000000 8 H 2.709265 3.030369 0.000000 9 H 3.391753 3.737171 2.474902 0.000000 10 H 3.410930 3.627087 4.297869 2.545104 0.000000 11 H 2.152740 3.796227 3.909208 3.200870 2.487013 12 H 1.087567 3.100166 3.062300 4.058741 4.287257 13 H 2.763529 2.021386 3.781453 3.017705 1.813256 14 H 3.879758 3.141209 3.082639 1.820034 2.641232 15 H 3.352665 2.319400 1.816419 3.081053 4.406891 16 H 2.153269 1.812114 2.584757 4.364763 4.937663 11 12 13 14 15 11 H 0.000000 12 H 2.457611 0.000000 13 H 3.097199 3.837613 0.000000 14 H 4.185639 4.821790 2.322010 0.000000 15 H 4.800653 4.061987 3.317005 2.503017 0.000000 16 H 4.280800 2.500442 3.657009 4.287921 2.486076 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 0.324475 -1.392445 0.541800 2 6 0 -1.461668 -0.649744 -0.275266 3 6 0 -1.465135 0.731170 -0.231477 4 6 0 0.455165 1.402654 0.502680 5 6 0 1.285792 0.651473 -0.306347 6 6 0 1.229287 -0.759847 -0.293837 7 1 0 0.046994 -0.959994 1.498806 8 1 0 -1.286885 -1.160928 -1.214776 9 1 0 -1.321007 1.312417 -1.133906 10 1 0 0.369862 2.472910 0.373335 11 1 0 1.874579 1.134840 -1.086333 12 1 0 1.767098 -1.320221 -1.055114 13 1 0 0.152892 1.058582 1.487112 14 1 0 -1.969007 1.261034 0.566088 15 1 0 -2.003969 -1.239150 0.452272 16 1 0 0.161943 -2.459060 0.487200 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4063029 3.8260880 2.4607520 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 143.9489015046 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999600 0.003357 -0.004499 -0.027731 Ang= 3.24 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) = 0.113355405662 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 1.0054 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 -0.002897269 0.005083282 -0.003442306 2 6 -0.001267428 -0.003668610 -0.001230894 3 6 0.003357057 0.001400431 0.000699040 4 6 -0.000693385 0.004090244 -0.002674905 5 6 -0.002181191 -0.003805120 0.000029238 6 6 0.003517355 -0.004106038 0.005733079 7 1 0.000805841 -0.000384068 0.000019695 8 1 0.000464995 0.000606838 0.000139709 9 1 -0.001198598 0.001240781 0.001223718 10 1 0.000181996 0.000222865 0.000219072 11 1 0.000023224 -0.000509184 0.000098127 12 1 -0.000445575 0.000111945 0.000247385 13 1 0.001100054 -0.001226833 -0.001611782 14 1 -0.001052832 0.001012475 0.000119762 15 1 -0.000218587 -0.000410193 0.000722473 16 1 0.000504343 0.000341185 -0.000291411 ------------------------------------------------------------------- Cartesian Forces: Max 0.005733079 RMS 0.002027356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008126141 RMS 0.002001025 Search for a saddle point. Step number 48 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 43 44 45 47 48 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 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16432 0.00319 0.00934 0.01922 0.02447 Eigenvalues --- 0.02880 0.03227 0.03383 0.03896 0.04323 Eigenvalues --- 0.04960 0.06048 0.07060 0.08051 0.08692 Eigenvalues --- 0.10314 0.10613 0.11370 0.11787 0.12728 Eigenvalues --- 0.14404 0.14643 0.16015 0.16638 0.19174 Eigenvalues --- 0.24257 0.24691 0.25029 0.25564 0.26034 Eigenvalues --- 0.26464 0.26577 0.27060 0.27325 0.28038 Eigenvalues --- 0.32737 0.48903 0.49206 0.62794 0.85126 Eigenvalues --- 0.95878 1.06030 Eigenvectors required to have negative eigenvalues: R1 D24 D25 D20 D16 1 -0.51890 0.33828 0.29553 0.27622 0.23048 D10 D11 D12 D18 A3 1 -0.21765 -0.19492 -0.18095 0.17679 0.16901 RFO step: Lambda0=6.795282500D-06 Lambda=-1.04320152D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04293279 RMS(Int)= 0.00071009 Iteration 2 RMS(Cart)= 0.00159425 RMS(Int)= 0.00008255 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00008254 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96820 -0.00090 0.00000 0.04691 0.04691 4.01512 R2 2.61654 -0.00428 0.00000 -0.01312 -0.01312 2.60342 R3 2.05265 -0.00002 0.00000 -0.00066 -0.00066 2.05199 R4 2.04149 0.00058 0.00000 0.00246 0.00246 2.04395 R5 2.61087 -0.00295 0.00000 0.00118 0.00118 2.61204 R6 2.04801 0.00034 0.00000 -0.00123 -0.00123 2.04678 R7 2.04475 0.00045 0.00000 0.00014 0.00014 2.04489 R8 2.04667 -0.00063 0.00000 0.00083 0.00083 2.04750 R9 2.04471 -0.00039 0.00000 0.00229 0.00229 2.04700 R10 2.61079 -0.00477 0.00000 -0.00134 -0.00134 2.60945 R11 2.04357 -0.00032 0.00000 0.00143 0.00143 2.04501 R12 2.05178 -0.00092 0.00000 0.00049 0.00049 2.05227 R13 2.66925 0.00238 0.00000 -0.00322 -0.00322 2.66603 R14 2.06031 -0.00024 0.00000 -0.00179 -0.00179 2.05852 R15 2.05520 -0.00018 0.00000 0.00487 0.00487 2.06007 A1 1.73090 -0.00195 0.00000 0.00461 0.00462 1.73552 A2 1.55551 -0.00186 0.00000 -0.03637 -0.03630 1.51921 A3 1.77375 0.00302 0.00000 0.01096 0.01094 1.78470 A4 2.11386 0.00052 0.00000 0.00858 0.00844 2.12230 A5 2.11636 -0.00003 0.00000 0.00145 0.00134 2.11770 A6 1.98141 -0.00014 0.00000 -0.00232 -0.00230 1.97911 A7 1.92124 -0.00813 0.00000 -0.01111 -0.01109 1.91015 A8 1.60411 0.00244 0.00000 -0.03068 -0.03066 1.57344 A9 1.54281 0.00348 0.00000 0.01386 0.01389 1.55670 A10 2.09361 0.00131 0.00000 0.00973 0.00931 2.10292 A11 2.11984 0.00007 0.00000 -0.00618 -0.00623 2.11362 A12 1.98972 -0.00022 0.00000 0.00875 0.00878 1.99850 A13 2.10559 0.00081 0.00000 -0.00084 -0.00093 2.10465 A14 2.11062 0.00069 0.00000 -0.00252 -0.00261 2.10801 A15 1.99692 -0.00074 0.00000 -0.00570 -0.00580 1.99112 A16 2.11238 -0.00010 0.00000 -0.00170 -0.00179 2.11058 A17 2.12471 0.00092 0.00000 -0.00141 -0.00151 2.12320 A18 1.98244 -0.00024 0.00000 -0.00573 -0.00583 1.97660 A19 2.11066 0.00137 0.00000 -0.00686 -0.00686 2.10381 A20 2.09735 -0.00142 0.00000 0.00059 0.00059 2.09794 A21 2.06112 -0.00009 0.00000 0.00667 0.00667 2.06780 A22 2.08057 0.00480 0.00000 0.02978 0.02977 2.11034 A23 2.10620 -0.00164 0.00000 -0.01063 -0.01063 2.09557 A24 2.08156 -0.00318 0.00000 -0.01835 -0.01836 2.06320 D1 -1.01323 0.00006 0.00000 0.07944 0.07929 -0.93394 D2 1.13289 0.00037 0.00000 0.07305 0.07320 1.20609 D3 3.12202 0.00020 0.00000 0.08262 0.08258 -3.07859 D4 1.10565 0.00010 0.00000 0.08199 0.08191 1.18756 D5 -3.03141 0.00041 0.00000 0.07559 0.07581 -2.95560 D6 -1.04229 0.00024 0.00000 0.08517 0.08520 -0.95709 D7 3.09281 -0.00022 0.00000 0.07249 0.07232 -3.11805 D8 -1.04425 0.00009 0.00000 0.06610 0.06622 -0.97803 D9 0.94487 -0.00009 0.00000 0.07567 0.07560 1.02048 D10 1.08727 -0.00399 0.00000 -0.04380 -0.04382 1.04345 D11 -1.86864 -0.00349 0.00000 -0.04682 -0.04685 -1.91549 D12 -0.56300 -0.00068 0.00000 -0.00529 -0.00525 -0.56825 D13 2.76428 -0.00018 0.00000 -0.00831 -0.00828 2.75600 D14 3.00166 -0.00164 0.00000 -0.02649 -0.02649 2.97517 D15 0.04575 -0.00115 0.00000 -0.02950 -0.02952 0.01623 D16 1.85407 -0.00140 0.00000 -0.04087 -0.04094 1.81313 D17 -1.70279 0.00059 0.00000 -0.06780 -0.06785 -1.77064 D18 0.02896 0.00042 0.00000 0.00060 0.00067 0.02963 D19 2.75528 0.00242 0.00000 -0.02633 -0.02623 2.72905 D20 -2.66847 -0.00258 0.00000 -0.03398 -0.03401 -2.70249 D21 0.05785 -0.00059 0.00000 -0.06091 -0.06092 -0.00307 D22 -2.95148 0.00032 0.00000 -0.02504 -0.02502 -2.97650 D23 0.00737 -0.00053 0.00000 -0.02170 -0.02168 -0.01431 D24 0.59001 -0.00139 0.00000 0.00281 0.00280 0.59281 D25 -2.73432 -0.00224 0.00000 0.00615 0.00614 -2.72819 D26 0.00208 -0.00205 0.00000 -0.01158 -0.01157 -0.00949 D27 2.96064 -0.00239 0.00000 -0.00788 -0.00789 2.95275 D28 -2.96047 -0.00107 0.00000 -0.01427 -0.01426 -2.97473 D29 -0.00191 -0.00141 0.00000 -0.01057 -0.01058 -0.01249 Item Value Threshold Converged? Maximum Force 0.008126 0.000450 NO RMS Force 0.002001 0.000300 NO Maximum Displacement 0.106410 0.001800 NO RMS Displacement 0.042671 0.001200 NO Predicted change in Energy=-5.601380D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885449 0.992519 0.660164 2 6 0 1.202465 -0.904851 -0.241983 3 6 0 -0.006464 -1.563580 -0.365025 4 6 0 -1.570053 -0.355914 0.334422 5 6 0 -1.314391 0.817281 -0.347504 6 6 0 -0.082770 1.486263 -0.186443 7 1 0 0.627384 0.455155 1.567770 8 1 0 1.656237 -0.424266 -1.100035 9 1 0 -0.502131 -1.631294 -1.326109 10 1 0 -2.442481 -0.953723 0.105102 11 1 0 -1.986080 1.148978 -1.138349 12 1 0 0.153343 2.302754 -0.869090 13 1 0 -1.180741 -0.531055 1.333014 14 1 0 -0.286181 -2.343695 0.332509 15 1 0 1.894332 -1.150196 0.553055 16 1 0 1.883681 1.408625 0.676540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.124708 0.000000 3 C 2.894852 1.382235 0.000000 4 C 2.820261 2.884516 2.095828 0.000000 5 C 2.425985 3.051465 2.716519 1.380859 0.000000 6 C 1.377670 2.715205 3.056020 2.424238 1.410804 7 H 1.085866 2.335710 2.865790 2.647208 2.751345 8 H 2.387404 1.083109 2.145426 3.531471 3.306414 9 H 3.571422 2.146787 1.083491 2.350407 2.759158 10 H 3.895006 3.661760 2.554824 1.082171 2.147997 11 H 3.391874 3.897243 3.445995 2.146354 1.089323 12 H 2.142735 3.432586 3.902327 3.389255 2.152423 13 H 2.653893 2.880974 2.308327 1.086013 2.158706 14 H 3.551113 2.148576 1.083225 2.366349 3.392846 15 H 2.370769 1.082109 2.150995 3.560989 3.870126 16 H 1.081609 2.580680 3.673079 3.893446 3.409695 6 7 8 9 10 6 C 0.000000 7 H 2.155172 0.000000 8 H 2.740241 2.991506 0.000000 9 H 3.345723 3.742140 2.483260 0.000000 10 H 3.406870 3.680816 4.304901 2.504481 0.000000 11 H 2.154640 3.825528 3.967750 3.157098 2.485120 12 H 1.090144 3.094612 3.122285 4.014379 4.276913 13 H 2.753881 2.072930 3.738928 2.956683 1.810636 14 H 3.870306 3.192810 3.083728 1.818011 2.575533 15 H 3.377382 2.282971 1.821090 3.083139 4.364311 16 H 2.148882 1.811540 2.562702 4.352448 4.962147 11 12 13 14 15 11 H 0.000000 12 H 2.445573 0.000000 13 H 3.094950 3.828775 0.000000 14 H 4.153534 4.819389 2.255419 0.000000 15 H 4.817120 4.120243 3.232298 2.495539 0.000000 16 H 4.282089 2.486465 3.685648 4.348168 2.561822 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 0.451305 -1.391748 0.514229 2 6 0 -1.419105 -0.758300 -0.269794 3 6 0 -1.487025 0.621933 -0.239516 4 6 0 0.301761 1.424515 0.501161 5 6 0 1.225392 0.764148 -0.284709 6 6 0 1.293716 -0.644993 -0.279921 7 1 0 0.106923 -1.028243 1.477750 8 1 0 -1.209814 -1.277991 -1.196748 9 1 0 -1.359099 1.200273 -1.146770 10 1 0 0.138617 2.488775 0.392398 11 1 0 1.794213 1.309163 -1.037057 12 1 0 1.905132 -1.133893 -1.038579 13 1 0 0.002993 1.042074 1.472706 14 1 0 -2.046264 1.132558 0.535010 15 1 0 -1.918972 -1.359095 0.478629 16 1 0 0.390010 -2.466954 0.413958 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4058001 3.8732592 2.4574539 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 144.1044872765 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999116 -0.004844 0.004178 -0.041538 Ang= -4.82 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) = 0.112924954719 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 1.0054 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 0.001065882 -0.002076604 0.001067469 2 6 -0.000534601 0.001354626 0.000475108 3 6 -0.000459868 -0.000560665 -0.000727421 4 6 0.000077280 -0.000206818 0.000813505 5 6 0.000354748 -0.000008382 0.000187685 6 6 -0.001258454 0.001355839 -0.001762644 7 1 0.000271891 0.000288710 0.000287128 8 1 0.000465303 -0.000214422 0.000103574 9 1 0.000296480 -0.000310933 -0.000462918 10 1 -0.000011251 0.000030037 -0.000130928 11 1 0.000117220 -0.000117009 -0.000123925 12 1 -0.000118893 0.000224056 0.000157600 13 1 -0.000373190 0.000422261 0.000444647 14 1 0.000122975 -0.000079297 0.000012331 15 1 0.000129272 -0.000146221 -0.000102651 16 1 -0.000144795 0.000044821 -0.000238560 ------------------------------------------------------------------- Cartesian Forces: Max 0.002076604 RMS 0.000631092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002545063 RMS 0.000674489 Search for a saddle point. Step number 49 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 42 43 44 45 47 48 49 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 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16025 -0.00172 0.01368 0.01933 0.02373 Eigenvalues --- 0.02847 0.03116 0.03397 0.03868 0.04326 Eigenvalues --- 0.04607 0.05828 0.07023 0.07202 0.08672 Eigenvalues --- 0.10258 0.10605 0.11371 0.11820 0.12744 Eigenvalues --- 0.14409 0.14683 0.16009 0.16950 0.19330 Eigenvalues --- 0.24262 0.24692 0.25018 0.25552 0.26059 Eigenvalues --- 0.26458 0.26577 0.27039 0.27322 0.27958 Eigenvalues --- 0.31808 0.49130 0.49755 0.62835 0.84953 Eigenvalues --- 0.95635 1.05062 Eigenvectors required to have negative eigenvalues: R1 D24 D25 D20 D16 1 0.49808 -0.35007 -0.30929 -0.26925 -0.23515 D10 D11 D18 D12 A3 1 0.21179 0.19243 -0.18253 0.16752 -0.16631 RFO step: Lambda0=4.682044353D-07 Lambda=-1.76826661D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13753339 RMS(Int)= 0.00844930 Iteration 2 RMS(Cart)= 0.01168428 RMS(Int)= 0.00091000 Iteration 3 RMS(Cart)= 0.00009729 RMS(Int)= 0.00090688 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00090688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01512 0.00026 0.00000 0.15882 0.15882 4.17393 R2 2.60342 0.00172 0.00000 0.01506 0.01506 2.61848 R3 2.05199 0.00003 0.00000 -0.00822 -0.00822 2.04377 R4 2.04395 -0.00012 0.00000 -0.00685 -0.00685 2.03710 R5 2.61204 0.00059 0.00000 0.00181 0.00181 2.61386 R6 2.04678 0.00002 0.00000 -0.00814 -0.00814 2.03864 R7 2.04489 0.00004 0.00000 -0.00027 -0.00027 2.04462 R8 2.04750 0.00029 0.00000 0.00702 0.00702 2.05452 R9 2.04700 0.00003 0.00000 0.00389 0.00389 2.05089 R10 2.60945 0.00040 0.00000 0.01038 0.01038 2.61983 R11 2.04501 0.00002 0.00000 0.00388 0.00388 2.04889 R12 2.05227 0.00021 0.00000 0.00777 0.00777 2.06004 R13 2.66603 -0.00034 0.00000 -0.00346 -0.00346 2.66257 R14 2.05852 -0.00002 0.00000 -0.00019 -0.00019 2.05833 R15 2.06007 0.00004 0.00000 -0.00445 -0.00445 2.05562 A1 1.73552 0.00032 0.00000 -0.05660 -0.05667 1.67885 A2 1.51921 0.00096 0.00000 -0.00207 -0.00157 1.51763 A3 1.78470 -0.00102 0.00000 -0.01686 -0.01716 1.76753 A4 2.12230 -0.00018 0.00000 0.01466 0.01354 2.13584 A5 2.11770 0.00016 0.00000 0.00390 0.00202 2.11972 A6 1.97911 -0.00009 0.00000 0.01203 0.01134 1.99045 A7 1.91015 0.00255 0.00000 0.04646 0.04658 1.95673 A8 1.57344 -0.00072 0.00000 -0.08625 -0.08599 1.48745 A9 1.55670 -0.00101 0.00000 -0.02985 -0.02926 1.52744 A10 2.10292 -0.00043 0.00000 0.03168 0.03209 2.13501 A11 2.11362 0.00013 0.00000 -0.02465 -0.02458 2.08904 A12 1.99850 -0.00009 0.00000 0.01905 0.01625 2.01475 A13 2.10465 -0.00034 0.00000 -0.01182 -0.01321 2.09145 A14 2.10801 -0.00003 0.00000 -0.01660 -0.01798 2.09003 A15 1.99112 0.00020 0.00000 -0.00761 -0.00918 1.98193 A16 2.11058 -0.00009 0.00000 -0.02003 -0.02283 2.08775 A17 2.12320 -0.00028 0.00000 -0.01566 -0.01845 2.10474 A18 1.97660 0.00016 0.00000 -0.01451 -0.01774 1.95886 A19 2.10381 -0.00016 0.00000 0.00202 0.00202 2.10582 A20 2.09794 0.00026 0.00000 -0.00006 -0.00006 2.09788 A21 2.06780 -0.00003 0.00000 -0.00287 -0.00288 2.06492 A22 2.11034 -0.00153 0.00000 -0.02981 -0.02986 2.08048 A23 2.09557 0.00059 0.00000 0.00417 0.00411 2.09969 A24 2.06320 0.00095 0.00000 0.02890 0.02886 2.09206 D1 -0.93394 0.00045 0.00000 0.15192 0.15230 -0.78164 D2 1.20609 0.00027 0.00000 0.16064 0.15978 1.36587 D3 -3.07859 0.00019 0.00000 0.18103 0.18216 -2.89643 D4 1.18756 0.00044 0.00000 0.16411 0.16443 1.35199 D5 -2.95560 0.00025 0.00000 0.17282 0.17192 -2.78368 D6 -0.95709 0.00017 0.00000 0.19321 0.19429 -0.76280 D7 -3.11805 0.00052 0.00000 0.17535 0.17512 -2.94293 D8 -0.97803 0.00033 0.00000 0.18407 0.18261 -0.79542 D9 1.02048 0.00025 0.00000 0.20446 0.20498 1.22546 D10 1.04345 0.00154 0.00000 0.01515 0.01488 1.05833 D11 -1.91549 0.00135 0.00000 -0.00888 -0.00906 -1.92455 D12 -0.56825 0.00023 0.00000 0.05003 0.05029 -0.51795 D13 2.75600 0.00004 0.00000 0.02601 0.02636 2.78236 D14 2.97517 0.00057 0.00000 -0.04455 -0.04468 2.93049 D15 0.01623 0.00038 0.00000 -0.06858 -0.06862 -0.05239 D16 1.81313 0.00034 0.00000 -0.11596 -0.11600 1.69713 D17 -1.77064 -0.00006 0.00000 -0.21294 -0.21253 -1.98318 D18 0.02963 -0.00027 0.00000 -0.05437 -0.05466 -0.02503 D19 2.72905 -0.00067 0.00000 -0.15135 -0.15119 2.57785 D20 -2.70249 0.00087 0.00000 -0.13364 -0.13398 -2.83647 D21 -0.00307 0.00048 0.00000 -0.23062 -0.23052 -0.23359 D22 -2.97650 -0.00021 0.00000 -0.05860 -0.05789 -3.03439 D23 -0.01431 0.00028 0.00000 -0.06481 -0.06410 -0.07841 D24 0.59281 0.00035 0.00000 0.08530 0.08459 0.67740 D25 -2.72819 0.00085 0.00000 0.07909 0.07838 -2.64981 D26 -0.00949 0.00121 0.00000 -0.12367 -0.12373 -0.13323 D27 2.95275 0.00136 0.00000 -0.10246 -0.10239 2.85035 D28 -2.97473 0.00069 0.00000 -0.11784 -0.11791 -3.09264 D29 -0.01249 0.00085 0.00000 -0.09663 -0.09657 -0.10906 Item Value Threshold Converged? Maximum Force 0.002545 0.000450 NO RMS Force 0.000674 0.000300 NO Maximum Displacement 0.472892 0.001800 NO RMS Displacement 0.137731 0.001200 NO Predicted change in Energy=-7.534433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.886228 1.076077 0.659525 2 6 0 1.151683 -0.944985 -0.191017 3 6 0 -0.057631 -1.552880 -0.476057 4 6 0 -1.475136 -0.396954 0.386427 5 6 0 -1.300365 0.787240 -0.312940 6 6 0 -0.081925 1.491081 -0.240728 7 1 0 0.638470 0.588145 1.592382 8 1 0 1.741509 -0.451087 -0.947311 9 1 0 -0.453323 -1.521698 -1.488218 10 1 0 -2.380050 -0.976330 0.241512 11 1 0 -2.032507 1.096971 -1.057547 12 1 0 0.148934 2.251969 -0.983045 13 1 0 -1.066900 -0.513758 1.390455 14 1 0 -0.363332 -2.431893 0.082265 15 1 0 1.682032 -1.205517 0.715352 16 1 0 1.893915 1.456619 0.616981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.208750 0.000000 3 C 3.015266 1.383194 0.000000 4 C 2.796505 2.744805 2.022217 0.000000 5 C 2.410457 3.004664 2.654649 1.386353 0.000000 6 C 1.385642 2.731057 3.053141 2.428793 1.408972 7 H 1.081519 2.407153 3.057284 2.625277 2.725614 8 H 2.376059 1.078800 2.161697 3.482612 3.344978 9 H 3.627069 2.142749 1.087205 2.413181 2.725794 10 H 3.880165 3.558258 2.498189 1.084226 2.140868 11 H 3.386412 3.880660 3.355589 2.151171 1.089222 12 H 2.150433 3.442867 3.844033 3.395563 2.166781 13 H 2.622316 2.758463 2.362682 1.090124 2.156074 14 H 3.768353 2.140292 1.085284 2.338717 3.375950 15 H 2.417042 1.081967 2.136948 3.275618 3.731375 16 H 1.077987 2.640354 3.749713 3.852193 3.393559 6 7 8 9 10 6 C 0.000000 7 H 2.166692 0.000000 8 H 2.756118 2.957488 0.000000 9 H 3.281920 3.890185 2.501215 0.000000 10 H 3.406178 3.658401 4.321624 2.646067 0.000000 11 H 2.151112 3.796728 4.080665 3.088159 2.471218 12 H 1.087787 3.104960 3.137529 3.854669 4.279862 13 H 2.765920 2.040405 3.654619 3.111137 1.805105 14 H 3.946294 3.522029 3.068220 1.817408 2.492224 15 H 3.361142 2.252871 1.826787 3.084710 4.096043 16 H 2.154251 1.811573 2.471756 4.337253 4.932241 11 12 13 14 15 11 H 0.000000 12 H 2.469464 0.000000 13 H 3.085378 3.842005 0.000000 14 H 4.066719 4.830722 2.426028 0.000000 15 H 4.716187 4.145981 2.913919 2.467450 0.000000 16 H 4.283710 2.497523 3.639653 4.527871 2.672366 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071726 -1.093487 0.485127 2 6 0 -1.024228 -1.220949 -0.199933 3 6 0 -1.610813 0.026313 -0.316039 4 6 0 -0.333611 1.322921 0.565397 5 6 0 0.777808 1.182804 -0.251360 6 6 0 1.440961 -0.055952 -0.355820 7 1 0 0.676500 -0.922172 1.477160 8 1 0 -0.619928 -1.749604 -1.048976 9 1 0 -1.654069 0.515441 -1.286037 10 1 0 -0.890500 2.253168 0.557583 11 1 0 1.047363 1.973595 -0.950212 12 1 0 2.125195 -0.236107 -1.182045 13 1 0 -0.376755 0.824449 1.533920 14 1 0 -2.426043 0.301699 0.345325 15 1 0 -1.223393 -1.827679 0.673489 16 1 0 1.410577 -2.102686 0.315561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4786705 3.8218988 2.4937956 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 144.2151922164 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978011 -0.009282 -0.006425 -0.208247 Ang= -24.08 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) = 0.115285950828 A.U. after 16 cycles NFock= 15 Conv=0.17D-08 -V/T= 1.0055 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 -0.002265571 -0.003421349 -0.010900951 2 6 0.005033877 0.003302295 0.005106412 3 6 -0.003728194 0.003222605 0.002318379 4 6 -0.003203823 -0.002418662 0.001093745 5 6 0.000416622 0.005994677 -0.005291112 6 6 0.003145027 -0.003948310 0.010176614 7 1 -0.000164954 0.000040785 0.000171053 8 1 -0.000220281 -0.000400590 -0.000743760 9 1 -0.000802261 0.000292065 0.001226318 10 1 0.000545841 -0.001430187 -0.000919370 11 1 0.000288653 -0.001176999 -0.000770969 12 1 -0.001340880 0.000380554 0.000371217 13 1 0.001675587 -0.002056515 -0.002118043 14 1 -0.002205763 0.001032710 0.000920981 15 1 0.002501229 -0.000809944 -0.001491038 16 1 0.000324891 0.001396867 0.000850525 ------------------------------------------------------------------- Cartesian Forces: Max 0.010900951 RMS 0.003158036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019916555 RMS 0.004409471 Search for a saddle point. Step number 50 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 46 47 49 50 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 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15901 0.00258 0.00558 0.01683 0.02377 Eigenvalues --- 0.02861 0.03252 0.03428 0.03862 0.04298 Eigenvalues --- 0.04554 0.05710 0.06902 0.07089 0.08515 Eigenvalues --- 0.10242 0.10605 0.11319 0.12004 0.12865 Eigenvalues --- 0.14458 0.15010 0.16071 0.17306 0.19758 Eigenvalues --- 0.24258 0.24697 0.25025 0.25558 0.26074 Eigenvalues --- 0.26456 0.26579 0.27028 0.27337 0.27966 Eigenvalues --- 0.31997 0.49131 0.50556 0.62767 0.84953 Eigenvalues --- 0.95774 1.04689 Eigenvectors required to have negative eigenvalues: R1 D24 D25 D20 D16 1 0.47803 -0.36076 -0.31960 -0.24741 -0.21936 D10 D11 D19 D18 A3 1 0.20012 0.18339 0.17166 -0.17095 -0.16201 RFO step: Lambda0=3.834693316D-04 Lambda=-4.54206690D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08220554 RMS(Int)= 0.00259519 Iteration 2 RMS(Cart)= 0.00398205 RMS(Int)= 0.00057917 Iteration 3 RMS(Cart)= 0.00001014 RMS(Int)= 0.00057915 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17393 -0.00883 0.00000 -0.10079 -0.10079 4.07315 R2 2.61848 -0.00411 0.00000 -0.01290 -0.01290 2.60558 R3 2.04377 0.00017 0.00000 0.00395 0.00395 2.04773 R4 2.03710 0.00076 0.00000 0.00677 0.00677 2.04387 R5 2.61386 0.00297 0.00000 -0.00097 -0.00097 2.61289 R6 2.03864 0.00022 0.00000 0.00446 0.00446 2.04309 R7 2.04462 0.00017 0.00000 0.00011 0.00011 2.04473 R8 2.05452 -0.00084 0.00000 -0.00370 -0.00370 2.05082 R9 2.05089 0.00026 0.00000 -0.00286 -0.00286 2.04803 R10 2.61983 0.00419 0.00000 -0.00582 -0.00582 2.61401 R11 2.04889 0.00043 0.00000 -0.00125 -0.00125 2.04764 R12 2.06004 -0.00110 0.00000 -0.00761 -0.00761 2.05243 R13 2.66257 0.00119 0.00000 0.00398 0.00398 2.66655 R14 2.05833 0.00000 0.00000 -0.00075 -0.00075 2.05758 R15 2.05562 -0.00027 0.00000 0.00518 0.00518 2.06080 A1 1.67885 -0.00076 0.00000 0.05611 0.05596 1.73481 A2 1.51763 -0.00561 0.00000 -0.00989 -0.00988 1.50775 A3 1.76753 0.00712 0.00000 0.00964 0.00963 1.77716 A4 2.13584 0.00159 0.00000 0.00197 0.00145 2.13730 A5 2.11972 -0.00198 0.00000 -0.00908 -0.01023 2.10949 A6 1.99045 0.00026 0.00000 -0.01004 -0.01034 1.98012 A7 1.95673 -0.01992 0.00000 -0.04124 -0.04111 1.91561 A8 1.48745 0.00832 0.00000 0.06142 0.06148 1.54893 A9 1.52744 0.00810 0.00000 0.03037 0.03066 1.55811 A10 2.13501 0.00131 0.00000 -0.01946 -0.01910 2.11591 A11 2.08904 0.00056 0.00000 0.01568 0.01589 2.10493 A12 2.01475 -0.00043 0.00000 -0.01220 -0.01408 2.00068 A13 2.09145 0.00071 0.00000 0.00705 0.00623 2.09767 A14 2.09003 0.00170 0.00000 0.01838 0.01756 2.10758 A15 1.98193 -0.00119 0.00000 0.00856 0.00765 1.98958 A16 2.08775 0.00070 0.00000 0.01460 0.01276 2.10052 A17 2.10474 0.00206 0.00000 0.02089 0.01906 2.12380 A18 1.95886 -0.00049 0.00000 0.01850 0.01649 1.97535 A19 2.10582 0.00225 0.00000 -0.00416 -0.00416 2.10166 A20 2.09788 -0.00237 0.00000 0.00064 0.00064 2.09852 A21 2.06492 -0.00044 0.00000 0.00262 0.00261 2.06753 A22 2.08048 0.01094 0.00000 0.03449 0.03443 2.11491 A23 2.09969 -0.00364 0.00000 -0.00533 -0.00542 2.09427 A24 2.09206 -0.00752 0.00000 -0.03252 -0.03258 2.05948 D1 -0.78164 -0.00223 0.00000 -0.05554 -0.05523 -0.83687 D2 1.36587 -0.00050 0.00000 -0.05714 -0.05767 1.30820 D3 -2.89643 -0.00259 0.00000 -0.07831 -0.07743 -2.97386 D4 1.35199 -0.00117 0.00000 -0.05418 -0.05401 1.29798 D5 -2.78368 0.00056 0.00000 -0.05578 -0.05645 -2.84013 D6 -0.76280 -0.00153 0.00000 -0.07696 -0.07621 -0.83901 D7 -2.94293 -0.00178 0.00000 -0.06606 -0.06627 -3.00920 D8 -0.79542 -0.00005 0.00000 -0.06766 -0.06871 -0.86413 D9 1.22546 -0.00215 0.00000 -0.08884 -0.08847 1.13700 D10 1.05833 -0.01068 0.00000 -0.02420 -0.02415 1.03417 D11 -1.92455 -0.00845 0.00000 0.00292 0.00308 -1.92147 D12 -0.51795 -0.00370 0.00000 -0.04827 -0.04826 -0.56621 D13 2.78236 -0.00146 0.00000 -0.02114 -0.02102 2.76133 D14 2.93049 -0.00317 0.00000 0.02254 0.02232 2.95281 D15 -0.05239 -0.00094 0.00000 0.04966 0.04955 -0.00283 D16 1.69713 -0.00073 0.00000 0.03128 0.03130 1.72843 D17 -1.98318 0.00145 0.00000 0.10432 0.10456 -1.87862 D18 -0.02503 0.00187 0.00000 -0.00898 -0.00915 -0.03418 D19 2.57785 0.00406 0.00000 0.06406 0.06411 2.64197 D20 -2.83647 -0.00323 0.00000 0.05076 0.05057 -2.78589 D21 -0.23359 -0.00105 0.00000 0.12380 0.12384 -0.10975 D22 -3.03439 0.00339 0.00000 0.05552 0.05587 -2.97852 D23 -0.07841 -0.00025 0.00000 0.05013 0.05048 -0.02793 D24 0.67740 -0.00093 0.00000 -0.05710 -0.05745 0.61995 D25 -2.64981 -0.00457 0.00000 -0.06249 -0.06284 -2.71265 D26 -0.13323 -0.00420 0.00000 0.08215 0.08206 -0.05117 D27 2.85035 -0.00607 0.00000 0.05762 0.05771 2.90807 D28 -3.09264 -0.00042 0.00000 0.08763 0.08754 -3.00510 D29 -0.10906 -0.00229 0.00000 0.06311 0.06320 -0.04586 Item Value Threshold Converged? Maximum Force 0.019917 0.000450 NO RMS Force 0.004409 0.000300 NO Maximum Displacement 0.275763 0.001800 NO RMS Displacement 0.082184 0.001200 NO Predicted change in Energy=-2.391827D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890980 1.025367 0.646929 2 6 0 1.198638 -0.929852 -0.206467 3 6 0 -0.020866 -1.550962 -0.403543 4 6 0 -1.547015 -0.372892 0.353006 5 6 0 -1.324918 0.810544 -0.327875 6 6 0 -0.093841 1.488187 -0.199863 7 1 0 0.666447 0.510350 1.573510 8 1 0 1.728808 -0.463111 -1.024988 9 1 0 -0.480989 -1.550493 -1.386421 10 1 0 -2.426105 -0.969859 0.141003 11 1 0 -2.019174 1.137243 -1.100413 12 1 0 0.128566 2.284545 -0.910917 13 1 0 -1.144017 -0.543410 1.347051 14 1 0 -0.331692 -2.374887 0.228193 15 1 0 1.817444 -1.188013 0.642776 16 1 0 1.889335 1.440244 0.616056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.155416 0.000000 3 C 2.927870 1.382681 0.000000 4 C 2.825834 2.856890 2.071073 0.000000 5 C 2.430349 3.067906 2.698701 1.383274 0.000000 6 C 1.378815 2.741798 3.046840 2.425076 1.411076 7 H 1.083610 2.350686 2.937711 2.677528 2.769642 8 H 2.390152 1.081159 2.151970 3.555000 3.381332 9 H 3.556946 2.144443 1.085248 2.355582 2.721624 10 H 3.903836 3.641578 2.533650 1.083565 2.145296 11 H 3.396280 3.927637 3.421302 2.148457 1.088825 12 H 2.143289 3.460296 3.871804 3.386302 2.150635 13 H 2.663165 2.837391 2.311106 1.086098 2.161318 14 H 3.637581 2.149178 1.083769 2.345330 3.382703 15 H 2.399459 1.082026 2.146135 3.473898 3.848484 16 H 1.081568 2.602106 3.692663 3.894247 3.408658 6 7 8 9 10 6 C 0.000000 7 H 2.163113 0.000000 8 H 2.794717 2.971267 0.000000 9 H 3.285024 3.784822 2.489224 0.000000 10 H 3.405529 3.715773 4.345069 2.540401 0.000000 11 H 2.154312 3.841279 4.076051 3.109943 2.479231 12 H 1.090526 3.099913 3.181729 3.912183 4.268960 13 H 2.761014 2.107006 3.726412 2.987591 1.811121 14 H 3.893988 3.336278 3.077501 1.819036 2.523543 15 H 3.394863 2.252886 1.820653 3.087365 4.278676 16 H 2.144997 1.810215 2.518244 4.309624 4.965611 11 12 13 14 15 11 H 0.000000 12 H 2.442335 0.000000 13 H 3.095250 3.836042 0.000000 14 H 4.116776 4.818684 2.294782 0.000000 15 H 4.813020 4.162322 3.111554 2.489846 0.000000 16 H 4.279547 2.478870 3.697359 4.431548 2.629376 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 0.602098 -1.363676 0.492526 2 6 0 -1.367203 -0.873649 -0.233798 3 6 0 -1.521838 0.499742 -0.274935 4 6 0 0.150735 1.425727 0.521556 5 6 0 1.149918 0.879985 -0.264094 6 6 0 1.350487 -0.516380 -0.296863 7 1 0 0.237809 -1.076036 1.471693 8 1 0 -1.152284 -1.440654 -1.128907 9 1 0 -1.397084 1.035155 -1.210633 10 1 0 -0.102893 2.475526 0.433764 11 1 0 1.670907 1.496326 -0.995006 12 1 0 1.986863 -0.923881 -1.083130 13 1 0 -0.112090 1.001663 1.486285 14 1 0 -2.155706 1.007822 0.442436 15 1 0 -1.794322 -1.452102 0.574745 16 1 0 0.633620 -2.434310 0.342400 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4011619 3.8603237 2.4504652 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 144.0076783617 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986462 0.005961 0.005848 0.163778 Ang= 18.88 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) = 0.113150426903 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0054 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 0.000417882 -0.001721880 -0.002126902 2 6 -0.000832680 0.001344922 0.001869593 3 6 -0.000492714 0.000297964 -0.001441791 4 6 -0.001025875 0.000723474 0.000432476 5 6 0.001960501 -0.000568701 0.000493551 6 6 -0.000373800 -0.000388336 0.000182654 7 1 -0.000607501 0.000054669 -0.000053197 8 1 -0.000346038 0.000665302 -0.000028641 9 1 0.000708193 -0.001056222 -0.000264252 10 1 0.000276188 -0.000131166 0.000104162 11 1 0.000028177 -0.000259218 -0.000233472 12 1 -0.000122174 0.000452015 0.000585089 13 1 -0.000039731 0.000327156 0.000200249 14 1 -0.000298891 0.000513786 0.000498513 15 1 0.000795980 -0.000336860 -0.000584801 16 1 -0.000047517 0.000083096 0.000366769 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126902 RMS 0.000763287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001741360 RMS 0.000632462 Search for a saddle point. Step number 51 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 40 41 42 43 44 45 46 47 49 50 51 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 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16497 -0.00184 0.01217 0.01462 0.02374 Eigenvalues --- 0.02571 0.03149 0.03418 0.03816 0.04361 Eigenvalues --- 0.04417 0.05648 0.06952 0.07056 0.08649 Eigenvalues --- 0.10219 0.10600 0.11369 0.11873 0.12822 Eigenvalues --- 0.14518 0.14798 0.16033 0.17646 0.19840 Eigenvalues --- 0.24267 0.24696 0.25053 0.25559 0.26062 Eigenvalues --- 0.26465 0.26580 0.27037 0.27339 0.27977 Eigenvalues --- 0.32910 0.49295 0.51368 0.62855 0.85009 Eigenvalues --- 0.96170 1.05333 Eigenvectors required to have negative eigenvalues: R1 D24 D25 D20 D16 1 0.49373 -0.35917 -0.31644 -0.24251 -0.21269 D10 D11 D19 D12 A3 1 0.19725 0.18133 0.17416 0.16128 -0.15911 RFO step: Lambda0=1.570615332D-06 Lambda=-2.85418361D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10877656 RMS(Int)= 0.01544654 Iteration 2 RMS(Cart)= 0.01402241 RMS(Int)= 0.00076474 Iteration 3 RMS(Cart)= 0.00023154 RMS(Int)= 0.00073977 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00073977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07315 -0.00138 0.00000 -0.21954 -0.21954 3.85360 R2 2.60558 -0.00153 0.00000 0.00104 0.00104 2.60662 R3 2.04773 0.00005 0.00000 0.01754 0.01754 2.06526 R4 2.04387 -0.00002 0.00000 -0.00379 -0.00379 2.04008 R5 2.61289 0.00036 0.00000 -0.00785 -0.00785 2.60504 R6 2.04309 0.00014 0.00000 0.01641 0.01641 2.05951 R7 2.04473 0.00008 0.00000 0.00480 0.00480 2.04954 R8 2.05082 -0.00006 0.00000 -0.01127 -0.01127 2.03955 R9 2.04803 -0.00001 0.00000 -0.00549 -0.00549 2.04253 R10 2.61401 -0.00030 0.00000 -0.02893 -0.02893 2.58508 R11 2.04764 -0.00017 0.00000 -0.01230 -0.01230 2.03534 R12 2.05243 0.00012 0.00000 0.00035 0.00035 2.05277 R13 2.66655 -0.00118 0.00000 0.00143 0.00143 2.66798 R14 2.05758 0.00007 0.00000 0.00843 0.00843 2.06601 R15 2.06080 -0.00008 0.00000 -0.00819 -0.00819 2.05261 A1 1.73481 -0.00029 0.00000 0.00580 0.00592 1.74073 A2 1.50775 0.00067 0.00000 0.05132 0.05226 1.56001 A3 1.77716 -0.00025 0.00000 0.04118 0.04033 1.81749 A4 2.13730 -0.00066 0.00000 -0.07120 -0.07261 2.06469 A5 2.10949 0.00054 0.00000 0.03448 0.03256 2.14205 A6 1.98012 0.00006 0.00000 -0.00062 -0.00345 1.97667 A7 1.91561 0.00153 0.00000 0.03045 0.03022 1.94583 A8 1.54893 -0.00061 0.00000 0.04726 0.04776 1.59669 A9 1.55811 -0.00057 0.00000 0.01180 0.01097 1.56908 A10 2.11591 -0.00049 0.00000 -0.02915 -0.03093 2.08498 A11 2.10493 0.00042 0.00000 0.03189 0.03043 2.13536 A12 2.00068 -0.00011 0.00000 -0.03876 -0.04014 1.96054 A13 2.09767 -0.00015 0.00000 0.01514 0.01432 2.11199 A14 2.10758 -0.00003 0.00000 -0.00026 -0.00108 2.10650 A15 1.98958 0.00005 0.00000 0.01486 0.01398 2.00357 A16 2.10052 0.00050 0.00000 0.03256 0.03127 2.13179 A17 2.12380 -0.00056 0.00000 -0.01445 -0.01574 2.10806 A18 1.97535 0.00001 0.00000 0.01838 0.01702 1.99236 A19 2.10166 0.00009 0.00000 0.03633 0.03598 2.13764 A20 2.09852 0.00001 0.00000 -0.01531 -0.01568 2.08284 A21 2.06753 0.00001 0.00000 -0.01308 -0.01344 2.05410 A22 2.11491 -0.00174 0.00000 -0.04952 -0.04967 2.06524 A23 2.09427 0.00053 0.00000 0.01374 0.01362 2.10789 A24 2.05948 0.00121 0.00000 0.03108 0.03091 2.09039 D1 -0.83687 0.00077 0.00000 -0.16263 -0.16295 -0.99982 D2 1.30820 0.00030 0.00000 -0.16835 -0.16806 1.14014 D3 -2.97386 0.00022 0.00000 -0.20861 -0.20856 3.10077 D4 1.29798 0.00019 0.00000 -0.22665 -0.22731 1.07068 D5 -2.84013 -0.00027 0.00000 -0.23237 -0.23241 -3.07254 D6 -0.83901 -0.00035 0.00000 -0.27263 -0.27291 -1.11192 D7 -3.00920 0.00039 0.00000 -0.21612 -0.21613 3.05786 D8 -0.86413 -0.00008 0.00000 -0.22183 -0.22123 -1.08536 D9 1.13700 -0.00016 0.00000 -0.26210 -0.26173 0.87526 D10 1.03417 0.00080 0.00000 0.03804 0.03730 1.07147 D11 -1.92147 0.00062 0.00000 0.06449 0.06361 -1.85786 D12 -0.56621 0.00031 0.00000 -0.01411 -0.01316 -0.57937 D13 2.76133 0.00013 0.00000 0.01235 0.01315 2.77448 D14 2.95281 0.00050 0.00000 0.10623 0.10625 3.05905 D15 -0.00283 0.00032 0.00000 0.13269 0.13256 0.12972 D16 1.72843 0.00061 0.00000 0.13738 0.13660 1.86502 D17 -1.87862 0.00029 0.00000 0.21504 0.21444 -1.66418 D18 -0.03418 0.00057 0.00000 0.07073 0.07126 0.03708 D19 2.64197 0.00025 0.00000 0.14839 0.14910 2.79107 D20 -2.78589 0.00113 0.00000 0.18827 0.18825 -2.59764 D21 -0.10975 0.00081 0.00000 0.26593 0.26609 0.15634 D22 -2.97852 -0.00020 0.00000 0.01258 0.01278 -2.96573 D23 -0.02793 0.00043 0.00000 0.05962 0.05980 0.03187 D24 0.61995 -0.00010 0.00000 -0.08656 -0.08674 0.53321 D25 -2.71265 0.00053 0.00000 -0.03952 -0.03972 -2.75237 D26 -0.05117 0.00134 0.00000 0.11956 0.11970 0.06853 D27 2.90807 0.00145 0.00000 0.09205 0.09199 3.00005 D28 -3.00510 0.00072 0.00000 0.07371 0.07377 -2.93132 D29 -0.04586 0.00083 0.00000 0.04620 0.04606 0.00020 Item Value Threshold Converged? Maximum Force 0.001741 0.000450 NO RMS Force 0.000632 0.000300 NO Maximum Displacement 0.316129 0.001800 NO RMS Displacement 0.115893 0.001200 NO Predicted change in Energy=-2.265529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.879921 0.937405 0.654202 2 6 0 1.192658 -0.856665 -0.263408 3 6 0 0.021019 -1.572822 -0.384725 4 6 0 -1.610406 -0.318914 0.379516 5 6 0 -1.293816 0.797093 -0.345483 6 6 0 -0.063521 1.473616 -0.197293 7 1 0 0.532552 0.407889 1.544908 8 1 0 1.614550 -0.366518 -1.140634 9 1 0 -0.466316 -1.683741 -1.341310 10 1 0 -2.474033 -0.922099 0.155101 11 1 0 -1.950154 1.109324 -1.162188 12 1 0 0.198327 2.273374 -0.884051 13 1 0 -1.218230 -0.459946 1.382667 14 1 0 -0.249134 -2.317435 0.350688 15 1 0 1.948125 -1.100779 0.475487 16 1 0 1.870060 1.353218 0.764559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.039240 0.000000 3 C 2.849267 1.378528 0.000000 4 C 2.802769 2.925696 2.194971 0.000000 5 C 2.396704 2.987341 2.710503 1.367964 0.000000 6 C 1.379365 2.648125 3.053369 2.436950 1.411832 7 H 1.092891 2.303225 2.812182 2.545320 2.657194 8 H 2.336949 1.089845 2.136799 3.565594 3.231849 9 H 3.558767 2.144323 1.079283 2.476476 2.798386 10 H 3.867281 3.691078 2.634414 1.077054 2.144555 11 H 3.367217 3.814471 3.418169 2.128883 1.093286 12 H 2.148395 3.342309 3.882523 3.404126 2.167014 13 H 2.624021 2.946071 2.428561 1.086281 2.138309 14 H 3.458449 2.142365 1.080862 2.418260 3.358021 15 H 2.308072 1.084568 2.162528 3.644677 3.845269 16 H 1.079563 2.529659 3.647125 3.880455 3.398762 6 7 8 9 10 6 C 0.000000 7 H 2.127520 0.000000 8 H 2.663064 2.997093 0.000000 9 H 3.382295 3.701744 2.470900 0.000000 10 H 3.416753 3.569312 4.324825 2.617303 0.000000 11 H 2.150143 3.739547 3.858198 3.167818 2.477171 12 H 1.086192 3.080841 3.006751 4.038513 4.293296 13 H 2.751053 1.960790 3.794789 3.079464 1.815914 14 H 3.834945 3.076457 3.082764 1.819778 2.633514 15 H 3.335696 2.328860 1.806173 3.077356 4.437348 16 H 2.162959 1.814255 2.579252 4.372237 4.941625 11 12 13 14 15 11 H 0.000000 12 H 2.459338 0.000000 13 H 3.078085 3.823046 0.000000 14 H 4.113994 4.774969 2.335464 0.000000 15 H 4.771071 4.036712 3.355510 2.514711 0.000000 16 H 4.285543 2.521763 3.634166 4.258635 2.472198 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 0.108697 -1.408460 0.536771 2 6 0 -1.511339 -0.453037 -0.251360 3 6 0 -1.342564 0.915110 -0.246292 4 6 0 0.674625 1.336445 0.509566 5 6 0 1.329755 0.467694 -0.319531 6 6 0 1.094120 -0.924170 -0.298126 7 1 0 -0.064913 -0.894888 1.485725 8 1 0 -1.414631 -1.001574 -1.188119 9 1 0 -1.149879 1.454949 -1.160785 10 1 0 0.736725 2.404466 0.384989 11 1 0 1.961992 0.863712 -1.118730 12 1 0 1.537435 -1.558009 -1.060709 13 1 0 0.345780 1.022381 1.496091 14 1 0 -1.736370 1.516608 0.560789 15 1 0 -2.154266 -0.961054 0.459169 16 1 0 -0.181640 -2.448081 0.555410 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4022950 3.9091154 2.4993889 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 144.3934094327 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987618 0.012169 -0.007638 0.156221 Ang= 18.05 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) = 0.114993687048 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0055 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 -0.002113620 0.000644862 0.007993640 2 6 0.009031373 0.000690330 -0.005260354 3 6 -0.000850093 -0.001343776 0.005634251 4 6 0.003028205 -0.006139189 0.003087827 5 6 -0.006733127 0.011630411 -0.008991372 6 6 0.000025237 -0.001190296 -0.002083736 7 1 0.003557998 0.000060413 0.001668639 8 1 0.000159805 -0.001555011 0.000013445 9 1 -0.002853487 0.002196408 0.000651036 10 1 -0.001198699 -0.000614432 -0.000127595 11 1 0.000761862 0.000042929 -0.000548598 12 1 -0.001253464 0.000922064 -0.000095960 13 1 0.000557611 -0.003206431 -0.000741432 14 1 -0.000870463 -0.000825384 -0.000433283 15 1 -0.002150938 -0.001024477 0.001597400 16 1 0.000901800 -0.000288421 -0.002363906 ------------------------------------------------------------------- Cartesian Forces: Max 0.011630411 RMS 0.003536344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012269375 RMS 0.003649207 Search for a saddle point. Step number 52 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 44 45 48 49 51 52 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 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16961 0.00045 0.00867 0.01385 0.02317 Eigenvalues --- 0.02744 0.03168 0.03400 0.03836 0.04384 Eigenvalues --- 0.04522 0.05674 0.07083 0.07170 0.08847 Eigenvalues --- 0.10274 0.10649 0.11450 0.11753 0.12821 Eigenvalues --- 0.14467 0.14706 0.16034 0.18067 0.20237 Eigenvalues --- 0.24273 0.24696 0.25067 0.25570 0.26064 Eigenvalues --- 0.26468 0.26581 0.27058 0.27377 0.28003 Eigenvalues --- 0.33240 0.49905 0.51857 0.63028 0.85196 Eigenvalues --- 0.96642 1.06402 Eigenvectors required to have negative eigenvalues: R1 D24 D25 D20 D16 1 0.51832 -0.34799 -0.31625 -0.23735 -0.20974 D10 D11 D12 D19 D13 1 0.19146 0.18012 0.17501 0.17165 0.16368 RFO step: Lambda0=4.040542988D-05 Lambda=-3.74001503D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04388733 RMS(Int)= 0.00113879 Iteration 2 RMS(Cart)= 0.00170964 RMS(Int)= 0.00037213 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00037213 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85360 0.00103 0.00000 0.14665 0.14665 4.00025 R2 2.60662 0.00972 0.00000 0.00269 0.00269 2.60932 R3 2.06526 0.00020 0.00000 -0.01036 -0.01036 2.05491 R4 2.04008 0.00047 0.00000 0.00179 0.00179 2.04187 R5 2.60504 0.00336 0.00000 0.00726 0.00726 2.61229 R6 2.05951 -0.00065 0.00000 -0.01149 -0.01149 2.04802 R7 2.04954 -0.00018 0.00000 -0.00532 -0.00532 2.04422 R8 2.03955 0.00049 0.00000 0.00799 0.00799 2.04754 R9 2.04253 0.00049 0.00000 0.00402 0.00402 2.04655 R10 2.58508 0.00875 0.00000 0.02774 0.02774 2.61282 R11 2.03534 0.00133 0.00000 0.00996 0.00996 2.04530 R12 2.05277 -0.00007 0.00000 0.00081 0.00081 2.05359 R13 2.66798 0.00307 0.00000 0.00092 0.00092 2.66889 R14 2.06601 -0.00004 0.00000 -0.00767 -0.00767 2.05834 R15 2.05261 0.00044 0.00000 0.00598 0.00598 2.05859 A1 1.74073 0.00295 0.00000 -0.00991 -0.00975 1.73098 A2 1.56001 -0.00476 0.00000 -0.03365 -0.03310 1.52691 A3 1.81749 0.00170 0.00000 -0.02458 -0.02487 1.79263 A4 2.06469 0.00390 0.00000 0.05016 0.04941 2.11411 A5 2.14205 -0.00350 0.00000 -0.01318 -0.01415 2.12790 A6 1.97667 -0.00032 0.00000 -0.00306 -0.00432 1.97235 A7 1.94583 -0.01227 0.00000 -0.04216 -0.04241 1.90342 A8 1.59669 0.00476 0.00000 -0.00615 -0.00601 1.59067 A9 1.56908 0.00575 0.00000 -0.00890 -0.00949 1.55959 A10 2.08498 0.00249 0.00000 0.01264 0.01195 2.09693 A11 2.13536 -0.00146 0.00000 -0.01077 -0.01187 2.12349 A12 1.96054 0.00043 0.00000 0.02890 0.02851 1.98905 A13 2.11199 0.00108 0.00000 -0.00821 -0.00865 2.10334 A14 2.10650 0.00102 0.00000 -0.00014 -0.00057 2.10593 A15 2.00357 -0.00133 0.00000 -0.00975 -0.01023 1.99334 A16 2.13179 -0.00142 0.00000 -0.02176 -0.02245 2.10934 A17 2.10806 0.00366 0.00000 0.01526 0.01457 2.12263 A18 1.99236 -0.00151 0.00000 -0.01483 -0.01558 1.97679 A19 2.13764 -0.00209 0.00000 -0.03656 -0.03686 2.10077 A20 2.08284 0.00109 0.00000 0.01897 0.01866 2.10150 A21 2.05410 0.00056 0.00000 0.01220 0.01190 2.06600 A22 2.06524 0.00987 0.00000 0.03503 0.03495 2.10019 A23 2.10789 -0.00258 0.00000 -0.00490 -0.00496 2.10293 A24 2.09039 -0.00721 0.00000 -0.02610 -0.02620 2.06419 D1 -0.99982 -0.00364 0.00000 -0.00032 -0.00026 -1.00008 D2 1.14014 -0.00204 0.00000 -0.00117 -0.00102 1.13912 D3 3.10077 -0.00142 0.00000 0.02745 0.02727 3.12804 D4 1.07068 -0.00033 0.00000 0.04355 0.04348 1.11416 D5 -3.07254 0.00127 0.00000 0.04270 0.04272 -3.02982 D6 -1.11192 0.00189 0.00000 0.07131 0.07101 -1.04090 D7 3.05786 -0.00178 0.00000 0.02882 0.02898 3.08683 D8 -1.08536 -0.00018 0.00000 0.02798 0.02821 -1.05715 D9 0.87526 0.00044 0.00000 0.05659 0.05650 0.93177 D10 1.07147 -0.00592 0.00000 -0.00484 -0.00514 1.06632 D11 -1.85786 -0.00545 0.00000 -0.02320 -0.02363 -1.88149 D12 -0.57937 -0.00290 0.00000 0.02874 0.02922 -0.55015 D13 2.77448 -0.00242 0.00000 0.01039 0.01074 2.78522 D14 3.05905 -0.00310 0.00000 -0.05023 -0.05021 3.00884 D15 0.12972 -0.00263 0.00000 -0.06858 -0.06869 0.06103 D16 1.86502 -0.00163 0.00000 0.00242 0.00210 1.86712 D17 -1.66418 0.00043 0.00000 -0.05479 -0.05500 -1.71918 D18 0.03708 -0.00065 0.00000 0.03223 0.03237 0.06945 D19 2.79107 0.00141 0.00000 -0.02498 -0.02473 2.76633 D20 -2.59764 -0.00415 0.00000 -0.04716 -0.04713 -2.64477 D21 0.15634 -0.00210 0.00000 -0.10437 -0.10423 0.05211 D22 -2.96573 0.00180 0.00000 -0.01594 -0.01578 -2.98151 D23 0.03187 -0.00179 0.00000 -0.05958 -0.05950 -0.02762 D24 0.53321 -0.00038 0.00000 0.05916 0.05908 0.59228 D25 -2.75237 -0.00398 0.00000 0.01553 0.01536 -2.73701 D26 0.06853 -0.00579 0.00000 -0.07316 -0.07300 -0.00447 D27 3.00005 -0.00571 0.00000 -0.05244 -0.05247 2.94758 D28 -2.93132 -0.00230 0.00000 -0.03083 -0.03080 -2.96212 D29 0.00020 -0.00221 0.00000 -0.01011 -0.01027 -0.01007 Item Value Threshold Converged? Maximum Force 0.012269 0.000450 NO RMS Force 0.003649 0.000300 NO Maximum Displacement 0.110142 0.001800 NO RMS Displacement 0.044777 0.001200 NO Predicted change in Energy=-2.027833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.876292 0.975669 0.673663 2 6 0 1.204358 -0.892377 -0.266444 3 6 0 0.004417 -1.573962 -0.347199 4 6 0 -1.579553 -0.343193 0.330816 5 6 0 -1.312892 0.827853 -0.354198 6 6 0 -0.076735 1.489207 -0.183426 7 1 0 0.590837 0.422703 1.565405 8 1 0 1.612830 -0.403751 -1.143336 9 1 0 -0.504817 -1.680595 -1.297623 10 1 0 -2.456054 -0.934442 0.099297 11 1 0 -1.970563 1.159023 -1.156824 12 1 0 0.174206 2.298683 -0.867880 13 1 0 -1.197559 -0.516406 1.333322 14 1 0 -0.247897 -2.335993 0.379788 15 1 0 1.942177 -1.128960 0.488437 16 1 0 1.872556 1.389540 0.734240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.116844 0.000000 3 C 2.881483 1.382367 0.000000 4 C 2.808579 2.899739 2.117417 0.000000 5 C 2.422989 3.050155 2.739356 1.382643 0.000000 6 C 1.380790 2.705557 3.068618 2.424995 1.412317 7 H 1.087410 2.336988 2.826413 2.611781 2.733717 8 H 2.397243 1.083764 2.142480 3.516831 3.271000 9 H 3.584574 2.146135 1.083511 2.365483 2.799169 10 H 3.883678 3.678880 2.581136 1.082326 2.148991 11 H 3.389526 3.883445 3.467744 2.150027 1.089226 12 H 2.149336 3.406730 3.911179 3.389993 2.153757 13 H 2.638617 2.910294 2.321060 1.086711 2.160569 14 H 3.509597 2.147251 1.082988 2.397281 3.418022 15 H 2.366407 1.081754 2.156670 3.611766 3.890325 16 H 1.080509 2.579729 3.666305 3.883577 3.412809 6 7 8 9 10 6 C 0.000000 7 H 2.154412 0.000000 8 H 2.712812 3.010776 0.000000 9 H 3.387083 3.717694 2.477612 0.000000 10 H 3.408104 3.643468 4.287375 2.513057 0.000000 11 H 2.154789 3.809655 3.909367 3.198697 2.489204 12 H 1.089357 3.100606 3.073869 4.059606 4.278644 13 H 2.753045 2.033261 3.747641 2.959239 1.811458 14 H 3.870228 3.117622 3.084765 1.819138 2.630395 15 H 3.373752 2.322421 1.815786 3.079300 4.419695 16 H 2.156798 1.807875 2.609337 4.382476 4.953878 11 12 13 14 15 11 H 0.000000 12 H 2.445884 0.000000 13 H 3.099262 3.827762 0.000000 14 H 4.188543 4.818202 2.263179 0.000000 15 H 4.821958 4.088283 3.308624 2.503030 0.000000 16 H 4.289385 2.505538 3.662941 4.301343 2.531425 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 0.366720 -1.397054 0.532850 2 6 0 -1.449803 -0.686514 -0.289586 3 6 0 -1.467219 0.694001 -0.220209 4 6 0 0.393145 1.411114 0.492707 5 6 0 1.271055 0.692005 -0.297140 6 6 0 1.255522 -0.720103 -0.278538 7 1 0 0.043763 -0.979952 1.483736 8 1 0 -1.242291 -1.181574 -1.231073 9 1 0 -1.338040 1.291458 -1.114834 10 1 0 0.294380 2.482895 0.378863 11 1 0 1.858759 1.193111 -1.065197 12 1 0 1.824794 -1.252404 -1.039646 13 1 0 0.082093 1.052904 1.470395 14 1 0 -1.993251 1.200177 0.579754 15 1 0 -1.994774 -1.297580 0.417377 16 1 0 0.248044 -2.469731 0.480123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4117617 3.8479263 2.4578209 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 144.0284243356 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996382 -0.006561 0.006984 -0.084440 Ang= -9.75 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) = 0.113170010261 A.U. after 16 cycles NFock= 15 Conv=0.14D-08 -V/T= 1.0054 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 -0.001565137 -0.000067839 0.000156296 2 6 -0.000888423 0.000583614 -0.000582588 3 6 0.001136430 -0.000550392 -0.000698471 4 6 -0.000634876 0.002587517 -0.000310971 5 6 0.001126176 -0.003218814 0.000907022 6 6 0.000860803 -0.001186984 0.000173292 7 1 0.000563124 0.000509806 0.000203896 8 1 0.000575884 -0.000107199 0.000017181 9 1 -0.000586870 0.000640594 0.000372986 10 1 0.000732200 -0.000226895 -0.000340148 11 1 -0.000164774 -0.000237551 0.000290082 12 1 0.000012474 0.000594570 0.000869196 13 1 -0.000105118 0.000110780 -0.000441984 14 1 -0.000432334 0.000337815 -0.000063893 15 1 -0.000710056 0.000161419 0.000860537 16 1 0.000080496 0.000069559 -0.001412432 ------------------------------------------------------------------- Cartesian Forces: Max 0.003218814 RMS 0.000859916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002816898 RMS 0.000777203 Search for a saddle point. Step number 53 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 43 44 45 48 49 52 53 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 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17067 0.00412 0.00988 0.01421 0.02063 Eigenvalues --- 0.02856 0.03173 0.03562 0.03847 0.04367 Eigenvalues --- 0.04546 0.05668 0.07042 0.07213 0.08717 Eigenvalues --- 0.10257 0.10606 0.11439 0.11858 0.12915 Eigenvalues --- 0.14501 0.14821 0.16035 0.17916 0.20230 Eigenvalues --- 0.24275 0.24696 0.25072 0.25574 0.26073 Eigenvalues --- 0.26470 0.26581 0.27043 0.27374 0.27944 Eigenvalues --- 0.33438 0.50086 0.51570 0.63155 0.85194 Eigenvalues --- 0.96712 1.05972 Eigenvectors required to have negative eigenvalues: R1 D24 D25 D20 D16 1 0.50506 -0.34723 -0.31441 -0.25202 -0.21841 D10 D11 D12 D19 D18 1 0.19519 0.18016 0.16624 0.16413 -0.16332 RFO step: Lambda0=8.114880239D-07 Lambda=-5.47363826D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04086240 RMS(Int)= 0.00079685 Iteration 2 RMS(Cart)= 0.00133358 RMS(Int)= 0.00002887 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00002887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00025 -0.00104 0.00000 -0.01269 -0.01269 3.98757 R2 2.60932 -0.00256 0.00000 -0.00197 -0.00197 2.60735 R3 2.05491 -0.00024 0.00000 -0.00273 -0.00273 2.05217 R4 2.04187 0.00002 0.00000 0.00249 0.00249 2.04435 R5 2.61229 -0.00029 0.00000 -0.00145 -0.00145 2.61084 R6 2.04802 0.00015 0.00000 -0.00045 -0.00045 2.04757 R7 2.04422 0.00008 0.00000 0.00223 0.00223 2.04645 R8 2.04754 -0.00011 0.00000 -0.00090 -0.00090 2.04664 R9 2.04655 -0.00018 0.00000 -0.00055 -0.00055 2.04600 R10 2.61282 -0.00263 0.00000 -0.00667 -0.00667 2.60615 R11 2.04530 -0.00040 0.00000 -0.00085 -0.00085 2.04445 R12 2.05359 -0.00046 0.00000 -0.00179 -0.00179 2.05180 R13 2.66889 -0.00039 0.00000 -0.00237 -0.00237 2.66652 R14 2.05834 -0.00019 0.00000 0.00091 0.00091 2.05925 R15 2.05859 -0.00010 0.00000 0.00047 0.00047 2.05906 A1 1.73098 -0.00282 0.00000 0.00995 0.00993 1.74091 A2 1.52691 0.00086 0.00000 0.00231 0.00225 1.52916 A3 1.79263 0.00127 0.00000 -0.00989 -0.00989 1.78274 A4 2.11411 0.00003 0.00000 0.00730 0.00726 2.12137 A5 2.12790 0.00032 0.00000 -0.01521 -0.01519 2.11271 A6 1.97235 0.00001 0.00000 0.00771 0.00773 1.98007 A7 1.90342 -0.00100 0.00000 0.01405 0.01407 1.91749 A8 1.59067 0.00051 0.00000 -0.01203 -0.01207 1.57861 A9 1.55959 0.00001 0.00000 0.00060 0.00067 1.56026 A10 2.09693 -0.00005 0.00000 0.00786 0.00789 2.10482 A11 2.12349 0.00020 0.00000 -0.01297 -0.01297 2.11052 A12 1.98905 0.00007 0.00000 0.00380 0.00379 1.99283 A13 2.10334 0.00025 0.00000 0.00366 0.00360 2.10694 A14 2.10593 0.00043 0.00000 0.00404 0.00398 2.10990 A15 1.99334 -0.00033 0.00000 -0.00007 -0.00014 1.99320 A16 2.10934 0.00025 0.00000 0.00374 0.00369 2.11303 A17 2.12263 -0.00007 0.00000 0.00243 0.00238 2.12501 A18 1.97679 0.00005 0.00000 0.00040 0.00034 1.97713 A19 2.10077 0.00010 0.00000 0.00644 0.00642 2.10719 A20 2.10150 -0.00034 0.00000 -0.00460 -0.00462 2.09687 A21 2.06600 0.00025 0.00000 0.00025 0.00023 2.06623 A22 2.10019 -0.00178 0.00000 0.00599 0.00597 2.10616 A23 2.10293 0.00050 0.00000 -0.00630 -0.00633 2.09661 A24 2.06419 0.00121 0.00000 0.00216 0.00214 2.06633 D1 -1.00008 0.00040 0.00000 0.06779 0.06780 -0.93228 D2 1.13912 0.00032 0.00000 0.07467 0.07464 1.21376 D3 3.12804 0.00039 0.00000 0.07853 0.07850 -3.07664 D4 1.11416 0.00043 0.00000 0.07602 0.07606 1.19022 D5 -3.02982 0.00035 0.00000 0.08291 0.08290 -2.94692 D6 -1.04090 0.00043 0.00000 0.08676 0.08677 -0.95414 D7 3.08683 0.00070 0.00000 0.08398 0.08401 -3.11235 D8 -1.05715 0.00062 0.00000 0.09087 0.09085 -0.96630 D9 0.93177 0.00070 0.00000 0.09472 0.09471 1.02648 D10 1.06632 -0.00085 0.00000 -0.02328 -0.02327 1.04305 D11 -1.88149 -0.00059 0.00000 -0.03468 -0.03465 -1.91614 D12 -0.55015 -0.00015 0.00000 -0.03348 -0.03352 -0.58367 D13 2.78522 0.00010 0.00000 -0.04488 -0.04489 2.74032 D14 3.00884 -0.00120 0.00000 -0.03470 -0.03470 2.97414 D15 0.06103 -0.00094 0.00000 -0.04609 -0.04608 0.01495 D16 1.86712 -0.00039 0.00000 -0.06095 -0.06091 1.80622 D17 -1.71918 0.00044 0.00000 -0.04102 -0.04095 -1.76013 D18 0.06945 -0.00033 0.00000 -0.05919 -0.05922 0.01023 D19 2.76633 0.00050 0.00000 -0.03925 -0.03926 2.72707 D20 -2.64477 -0.00098 0.00000 -0.05656 -0.05660 -2.70137 D21 0.05211 -0.00015 0.00000 -0.03662 -0.03665 0.01547 D22 -2.98151 0.00060 0.00000 0.00880 0.00882 -2.97269 D23 -0.02762 0.00067 0.00000 0.02191 0.02191 -0.00571 D24 0.59228 -0.00006 0.00000 -0.00944 -0.00944 0.58285 D25 -2.73701 0.00001 0.00000 0.00367 0.00365 -2.73336 D26 -0.00447 0.00040 0.00000 0.00893 0.00892 0.00445 D27 2.94758 0.00008 0.00000 0.01913 0.01916 2.96674 D28 -2.96212 0.00039 0.00000 -0.00338 -0.00341 -2.96553 D29 -0.01007 0.00007 0.00000 0.00682 0.00683 -0.00324 Item Value Threshold Converged? Maximum Force 0.002817 0.000450 NO RMS Force 0.000777 0.000300 NO Maximum Displacement 0.123345 0.001800 NO RMS Displacement 0.040668 0.001200 NO Predicted change in Energy=-2.969502D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.886041 0.984007 0.656522 2 6 0 1.202773 -0.899050 -0.241486 3 6 0 -0.000508 -1.565331 -0.371874 4 6 0 -1.577749 -0.350898 0.342361 5 6 0 -1.315719 0.815079 -0.345965 6 6 0 -0.083988 1.484943 -0.187169 7 1 0 0.627365 0.454778 1.568837 8 1 0 1.664898 -0.422429 -1.097816 9 1 0 -0.495843 -1.629917 -1.332831 10 1 0 -2.448146 -0.951088 0.112942 11 1 0 -1.986121 1.144588 -1.139343 12 1 0 0.151466 2.304258 -0.865788 13 1 0 -1.186923 -0.525538 1.340180 14 1 0 -0.284245 -2.342198 0.326839 15 1 0 1.894099 -1.149178 0.553659 16 1 0 1.884203 1.400975 0.668968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.110129 0.000000 3 C 2.888372 1.381599 0.000000 4 C 2.819740 2.893554 2.114869 0.000000 5 C 2.425132 3.048271 2.719707 1.379114 0.000000 6 C 1.379749 2.709636 3.057001 2.425291 1.411062 7 H 1.085964 2.332641 2.870788 2.648752 2.751702 8 H 2.379576 1.083526 2.146345 3.548801 3.313727 9 H 3.563667 2.147207 1.083036 2.369109 2.761178 10 H 3.893183 3.668452 2.569684 1.081874 2.147634 11 H 3.391199 3.892512 3.446061 2.144457 1.089708 12 H 2.144782 3.428729 3.903943 3.391116 2.154183 13 H 2.653921 2.889952 2.328063 1.085766 2.157992 14 H 3.541455 2.148696 1.082695 2.374588 3.388953 15 H 2.361618 1.082936 2.149263 3.568701 3.869181 16 H 1.081824 2.565811 3.665305 3.893693 3.407766 6 7 8 9 10 6 C 0.000000 7 H 2.156576 0.000000 8 H 2.743346 2.992826 0.000000 9 H 3.344326 3.745294 2.486375 0.000000 10 H 3.407866 3.681692 4.320017 2.522410 0.000000 11 H 2.154201 3.826276 3.973312 3.155352 2.484662 12 H 1.089605 3.094262 3.127162 4.014333 4.279389 13 H 2.755230 2.074836 3.753310 2.973589 1.810495 14 H 3.866693 3.193222 3.084528 1.818412 2.581358 15 H 3.376425 2.282077 1.818808 3.082495 4.369046 16 H 2.147976 1.812372 2.548416 4.342594 4.960908 11 12 13 14 15 11 H 0.000000 12 H 2.447232 0.000000 13 H 3.094524 3.829533 0.000000 14 H 4.147741 4.816821 2.267585 0.000000 15 H 4.814948 4.120415 3.240407 2.493979 0.000000 16 H 4.279618 2.484708 3.686976 4.339420 2.552777 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 0.374779 -1.407503 0.514734 2 6 0 -1.450881 -0.690819 -0.263710 3 6 0 -1.459164 0.690628 -0.244999 4 6 0 0.382315 1.412206 0.503969 5 6 0 1.260172 0.702574 -0.288334 6 6 0 1.258640 -0.708470 -0.281412 7 1 0 0.059058 -1.028041 1.482022 8 1 0 -1.277698 -1.228838 -1.188140 9 1 0 -1.302269 1.257190 -1.154592 10 1 0 0.269228 2.482314 0.392024 11 1 0 1.850959 1.216280 -1.046319 12 1 0 1.845765 -1.230925 -1.036107 13 1 0 0.067028 1.046773 1.476564 14 1 0 -1.985342 1.232854 0.530472 15 1 0 -1.982130 -1.260768 0.488410 16 1 0 0.260235 -2.478537 0.414182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4016489 3.8719377 2.4582446 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 144.0840605134 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000759 0.000095 -0.002089 Ang= -0.25 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) = 0.112874838068 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 1.0054 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 0.000048566 -0.000615567 0.000222561 2 6 0.000647083 0.000446918 0.000323103 3 6 -0.000795394 0.000037553 -0.000099890 4 6 0.000199849 -0.001041886 0.000646368 5 6 -0.000055273 0.001141181 -0.000153236 6 6 -0.000488976 0.000224416 -0.000516478 7 1 0.000271837 0.000085287 0.000110474 8 1 0.000081594 -0.000129105 -0.000015440 9 1 0.000067145 -0.000076953 -0.000221665 10 1 -0.000029925 0.000073159 -0.000100533 11 1 0.000160115 -0.000093087 -0.000161046 12 1 -0.000069860 0.000022286 -0.000034311 13 1 -0.000059583 0.000092400 0.000061143 14 1 0.000041481 -0.000099697 -0.000025552 15 1 0.000005893 -0.000084595 -0.000006017 16 1 -0.000024552 0.000017691 -0.000029482 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141181 RMS 0.000339203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001022877 RMS 0.000222667 Search for a saddle point. Step number 54 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 42 43 44 45 47 48 49 51 52 53 54 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 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16960 0.00319 0.00962 0.01474 0.02451 Eigenvalues --- 0.03129 0.03342 0.03570 0.03890 0.03959 Eigenvalues --- 0.04622 0.05619 0.06953 0.07085 0.08662 Eigenvalues --- 0.10196 0.10622 0.11458 0.11837 0.12916 Eigenvalues --- 0.14465 0.14702 0.15991 0.17865 0.19911 Eigenvalues --- 0.24271 0.24693 0.25060 0.25510 0.26064 Eigenvalues --- 0.26463 0.26580 0.26971 0.27219 0.27748 Eigenvalues --- 0.32076 0.50096 0.51695 0.63152 0.85118 Eigenvalues --- 0.96448 1.05907 Eigenvectors required to have negative eigenvalues: R1 D24 D25 D20 D16 1 0.53001 -0.33879 -0.31149 -0.24955 -0.20753 D10 D11 D12 D19 A3 1 0.19351 0.17647 0.17599 0.16520 -0.15931 RFO step: Lambda0=1.760903526D-06 Lambda=-3.07752964D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01312113 RMS(Int)= 0.00007690 Iteration 2 RMS(Cart)= 0.00013554 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98757 -0.00006 0.00000 0.00991 0.00991 3.99747 R2 2.60735 0.00055 0.00000 0.00090 0.00090 2.60825 R3 2.05217 -0.00001 0.00000 -0.00077 -0.00077 2.05140 R4 2.04435 -0.00002 0.00000 0.00003 0.00003 2.04438 R5 2.61084 0.00070 0.00000 0.00024 0.00024 2.61108 R6 2.04757 -0.00001 0.00000 -0.00063 -0.00063 2.04693 R7 2.04645 0.00002 0.00000 -0.00018 -0.00018 2.04628 R8 2.04664 0.00017 0.00000 0.00079 0.00079 2.04743 R9 2.04600 0.00004 0.00000 0.00030 0.00030 2.04630 R10 2.60615 0.00102 0.00000 0.00138 0.00138 2.60753 R11 2.04445 0.00000 0.00000 0.00017 0.00017 2.04462 R12 2.05180 0.00002 0.00000 -0.00006 -0.00006 2.05174 R13 2.66652 -0.00030 0.00000 0.00013 0.00013 2.66665 R14 2.05925 -0.00001 0.00000 -0.00023 -0.00023 2.05902 R15 2.05906 0.00002 0.00000 0.00016 0.00016 2.05922 A1 1.74091 -0.00016 0.00000 0.00265 0.00265 1.74356 A2 1.52916 0.00018 0.00000 -0.00357 -0.00357 1.52559 A3 1.78274 -0.00003 0.00000 -0.00123 -0.00123 1.78151 A4 2.12137 0.00000 0.00000 0.00357 0.00357 2.12494 A5 2.11271 0.00010 0.00000 -0.00141 -0.00141 2.11131 A6 1.98007 -0.00010 0.00000 -0.00133 -0.00133 1.97874 A7 1.91749 -0.00004 0.00000 0.00006 0.00006 1.91755 A8 1.57861 0.00012 0.00000 -0.00492 -0.00492 1.57369 A9 1.56026 0.00004 0.00000 0.00194 0.00194 1.56220 A10 2.10482 -0.00017 0.00000 0.00172 0.00172 2.10654 A11 2.11052 0.00013 0.00000 -0.00122 -0.00122 2.10929 A12 1.99283 0.00000 0.00000 0.00070 0.00070 1.99353 A13 2.10694 -0.00015 0.00000 -0.00138 -0.00139 2.10555 A14 2.10990 0.00003 0.00000 -0.00013 -0.00013 2.10977 A15 1.99320 0.00006 0.00000 -0.00055 -0.00055 1.99265 A16 2.11303 -0.00016 0.00000 -0.00170 -0.00171 2.11132 A17 2.12501 -0.00001 0.00000 -0.00054 -0.00054 2.12447 A18 1.97713 0.00011 0.00000 0.00082 0.00082 1.97795 A19 2.10719 -0.00035 0.00000 -0.00069 -0.00069 2.10650 A20 2.09687 0.00024 0.00000 0.00006 0.00006 2.09693 A21 2.06623 0.00008 0.00000 -0.00018 -0.00019 2.06604 A22 2.10616 -0.00060 0.00000 0.00044 0.00044 2.10660 A23 2.09661 0.00035 0.00000 0.00046 0.00046 2.09707 A24 2.06633 0.00024 0.00000 -0.00094 -0.00094 2.06539 D1 -0.93228 0.00024 0.00000 0.02174 0.02174 -0.91054 D2 1.21376 0.00010 0.00000 0.02149 0.02149 1.23526 D3 -3.07664 0.00009 0.00000 0.02224 0.02224 -3.05440 D4 1.19022 0.00027 0.00000 0.02489 0.02489 1.21511 D5 -2.94692 0.00012 0.00000 0.02464 0.02464 -2.92228 D6 -0.95414 0.00012 0.00000 0.02538 0.02538 -0.92876 D7 -3.11235 0.00020 0.00000 0.02270 0.02270 -3.08965 D8 -0.96630 0.00005 0.00000 0.02245 0.02245 -0.94385 D9 1.02648 0.00005 0.00000 0.02319 0.02319 1.04967 D10 1.04305 0.00012 0.00000 -0.00304 -0.00304 1.04002 D11 -1.91614 0.00016 0.00000 -0.00266 -0.00266 -1.91880 D12 -0.58367 0.00000 0.00000 -0.00118 -0.00118 -0.58485 D13 2.74032 0.00003 0.00000 -0.00080 -0.00080 2.73952 D14 2.97414 0.00002 0.00000 -0.00326 -0.00326 2.97088 D15 0.01495 0.00005 0.00000 -0.00288 -0.00288 0.01206 D16 1.80622 0.00007 0.00000 -0.01363 -0.01364 1.79258 D17 -1.76013 -0.00008 0.00000 -0.01945 -0.01945 -1.77958 D18 0.01023 0.00004 0.00000 -0.00831 -0.00831 0.00192 D19 2.72707 -0.00012 0.00000 -0.01413 -0.01413 2.71294 D20 -2.70137 0.00016 0.00000 -0.01174 -0.01174 -2.71312 D21 0.01547 0.00000 0.00000 -0.01756 -0.01756 -0.00210 D22 -2.97269 0.00008 0.00000 -0.00011 -0.00011 -2.97280 D23 -0.00571 -0.00009 0.00000 -0.00555 -0.00555 -0.01126 D24 0.58285 0.00020 0.00000 0.00385 0.00385 0.58670 D25 -2.73336 0.00003 0.00000 -0.00159 -0.00159 -2.73495 D26 0.00445 0.00006 0.00000 -0.00409 -0.00409 0.00036 D27 2.96674 0.00004 0.00000 -0.00432 -0.00432 2.96242 D28 -2.96553 0.00021 0.00000 0.00123 0.00123 -2.96430 D29 -0.00324 0.00019 0.00000 0.00100 0.00100 -0.00224 Item Value Threshold Converged? Maximum Force 0.001023 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.039448 0.001800 NO RMS Displacement 0.013123 0.001200 NO Predicted change in Energy=-1.460641D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.886890 0.989330 0.652814 2 6 0 1.203450 -0.904699 -0.234449 3 6 0 -0.002989 -1.562093 -0.381099 4 6 0 -1.574511 -0.353014 0.348325 5 6 0 -1.318794 0.814154 -0.341821 6 6 0 -0.087280 1.486038 -0.189383 7 1 0 0.636194 0.463526 1.568842 8 1 0 1.681637 -0.430774 -1.082997 9 1 0 -0.488847 -1.615299 -1.348044 10 1 0 -2.445516 -0.953882 0.122587 11 1 0 -1.991550 1.139597 -1.134715 12 1 0 0.144112 2.303179 -0.872147 13 1 0 -1.180299 -0.524809 1.345269 14 1 0 -0.295786 -2.346176 0.305964 15 1 0 1.879998 -1.158960 0.571890 16 1 0 1.884891 1.406882 0.657002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.115370 0.000000 3 C 2.893203 1.381727 0.000000 4 C 2.820123 2.891547 2.112727 0.000000 5 C 2.425908 3.054128 2.716512 1.379845 0.000000 6 C 1.380225 2.717285 3.055317 2.425510 1.411132 7 H 1.085554 2.333597 2.883394 2.653981 2.756003 8 H 2.379361 1.083191 2.147210 3.557700 3.331933 9 H 3.560924 2.146838 1.083453 2.376910 2.757452 10 H 3.893860 3.666721 2.567014 1.081966 2.147353 11 H 3.391645 3.898416 3.438233 2.145045 1.089584 12 H 2.145559 3.437926 3.899115 3.390955 2.153726 13 H 2.654314 2.884802 2.332888 1.085732 2.158304 14 H 3.555928 2.148862 1.082853 2.368465 3.384354 15 H 2.368113 1.082843 2.148568 3.554315 3.867857 16 H 1.081838 2.569524 3.668319 3.893582 3.407723 6 7 8 9 10 6 C 0.000000 7 H 2.158773 0.000000 8 H 2.757133 2.987469 0.000000 9 H 3.334973 3.754391 2.486836 0.000000 10 H 3.407611 3.687498 4.331336 2.535505 0.000000 11 H 2.154046 3.830317 3.995128 3.145327 2.483857 12 H 1.089692 3.095948 3.143715 3.997698 4.278331 13 H 2.755604 2.080009 3.754464 2.986840 1.811030 14 H 3.869716 3.218364 3.083533 1.818569 2.567771 15 H 3.383154 2.274515 1.818860 3.083151 4.353619 16 H 2.147579 1.811247 2.538876 4.334562 4.960971 11 12 13 14 15 11 H 0.000000 12 H 2.446204 0.000000 13 H 3.094947 3.829950 0.000000 14 H 4.135430 4.816425 2.275938 0.000000 15 H 4.815054 4.133394 3.219577 2.492836 0.000000 16 H 4.278842 2.484343 3.687890 4.354770 2.567258 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 0.387835 -1.408343 0.509915 2 6 0 -1.452250 -0.698766 -0.255186 3 6 0 -1.460177 0.682937 -0.252991 4 6 0 0.370536 1.411727 0.509221 5 6 0 1.255979 0.712718 -0.285355 6 6 0 1.264872 -0.698385 -0.284936 7 1 0 0.070046 -1.039866 1.480308 8 1 0 -1.286458 -1.249311 -1.173181 9 1 0 -1.302351 1.237472 -1.170298 10 1 0 0.250527 2.481576 0.401184 11 1 0 1.840394 1.234008 -1.042923 12 1 0 1.854376 -1.212156 -1.043852 13 1 0 0.059337 1.040115 1.480752 14 1 0 -1.991283 1.234462 0.512722 15 1 0 -1.975522 -1.258323 0.510079 16 1 0 0.280172 -2.479307 0.401199 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3998095 3.8662212 2.4558546 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 144.0466530076 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000426 -0.000289 -0.003206 Ang= -0.37 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) = 0.112860889573 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 1.0054 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 -0.000208097 -0.000139330 -0.000349235 2 6 0.000202644 0.000371407 0.000364370 3 6 -0.000466201 -0.000046420 -0.000080513 4 6 0.000094042 -0.000327228 0.000145764 5 6 0.000229488 0.000379078 0.000041629 6 6 -0.000005891 -0.000271177 0.000053211 7 1 -0.000000587 0.000028120 -0.000006626 8 1 -0.000027830 0.000035417 -0.000020348 9 1 0.000002896 0.000035911 0.000023271 10 1 0.000011743 0.000012360 -0.000043714 11 1 0.000051027 -0.000025463 -0.000075114 12 1 0.000013414 -0.000011471 0.000057565 13 1 0.000031484 -0.000029945 -0.000057979 14 1 -0.000002833 -0.000001913 0.000015777 15 1 0.000079644 -0.000030762 -0.000052323 16 1 -0.000004941 0.000021416 -0.000015735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466201 RMS 0.000156139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529224 RMS 0.000177043 Search for a saddle point. Step number 55 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 42 43 44 45 47 48 49 51 52 53 54 55 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 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16523 0.00314 0.01166 0.01486 0.02474 Eigenvalues --- 0.03100 0.03227 0.03581 0.03871 0.03981 Eigenvalues --- 0.04533 0.05610 0.06912 0.07059 0.08609 Eigenvalues --- 0.10138 0.10610 0.11445 0.11814 0.12922 Eigenvalues --- 0.14461 0.14738 0.15977 0.17836 0.19652 Eigenvalues --- 0.24252 0.24682 0.25031 0.25470 0.26062 Eigenvalues --- 0.26444 0.26580 0.26759 0.27135 0.27667 Eigenvalues --- 0.31016 0.50085 0.51864 0.63118 0.85020 Eigenvalues --- 0.96300 1.05663 Eigenvectors required to have negative eigenvalues: R1 D24 D25 D20 D16 1 0.52086 -0.34278 -0.31299 -0.24266 -0.20188 D10 D11 D19 D12 D13 1 0.18966 0.17768 0.17756 0.17226 0.16028 RFO step: Lambda0=2.530773521D-06 Lambda=-3.18319829D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076248 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99747 -0.00046 0.00000 0.00007 0.00007 3.99754 R2 2.60825 -0.00047 0.00000 -0.00093 -0.00093 2.60732 R3 2.05140 -0.00002 0.00000 0.00001 0.00001 2.05140 R4 2.04438 0.00000 0.00000 0.00016 0.00016 2.04454 R5 2.61108 0.00042 0.00000 0.00009 0.00009 2.61118 R6 2.04693 0.00002 0.00000 0.00018 0.00018 2.04712 R7 2.04628 0.00002 0.00000 -0.00008 -0.00008 2.04620 R8 2.04743 -0.00002 0.00000 -0.00013 -0.00013 2.04730 R9 2.04630 0.00001 0.00000 -0.00005 -0.00005 2.04624 R10 2.60753 0.00029 0.00000 -0.00006 -0.00006 2.60747 R11 2.04462 -0.00001 0.00000 -0.00009 -0.00009 2.04453 R12 2.05174 -0.00004 0.00000 -0.00031 -0.00031 2.05143 R13 2.66665 -0.00037 0.00000 0.00004 0.00004 2.66669 R14 2.05902 0.00002 0.00000 0.00009 0.00009 2.05911 R15 2.05922 -0.00004 0.00000 0.00000 0.00000 2.05921 A1 1.74356 -0.00053 0.00000 0.00007 0.00007 1.74363 A2 1.52559 0.00003 0.00000 -0.00024 -0.00024 1.52535 A3 1.78151 0.00040 0.00000 -0.00014 -0.00014 1.78137 A4 2.12494 0.00001 0.00000 0.00017 0.00017 2.12510 A5 2.11131 0.00006 0.00000 -0.00007 -0.00007 2.11124 A6 1.97874 -0.00001 0.00000 0.00002 0.00002 1.97876 A7 1.91755 -0.00040 0.00000 0.00003 0.00003 1.91758 A8 1.57369 0.00011 0.00000 -0.00073 -0.00073 1.57296 A9 1.56220 0.00022 0.00000 0.00100 0.00100 1.56320 A10 2.10654 0.00000 0.00000 -0.00057 -0.00057 2.10597 A11 2.10929 0.00006 0.00000 0.00082 0.00082 2.11011 A12 1.99353 -0.00002 0.00000 -0.00040 -0.00040 1.99314 A13 2.10555 -0.00001 0.00000 0.00005 0.00004 2.10560 A14 2.10977 0.00000 0.00000 0.00029 0.00029 2.11006 A15 1.99265 0.00001 0.00000 0.00054 0.00054 1.99319 A16 2.11132 -0.00005 0.00000 -0.00016 -0.00016 2.11116 A17 2.12447 0.00005 0.00000 0.00044 0.00043 2.12490 A18 1.97795 0.00003 0.00000 0.00083 0.00083 1.97877 A19 2.10650 -0.00017 0.00000 0.00029 0.00029 2.10680 A20 2.09693 0.00009 0.00000 -0.00004 -0.00004 2.09689 A21 2.06604 0.00005 0.00000 -0.00038 -0.00038 2.06566 A22 2.10660 -0.00036 0.00000 0.00030 0.00030 2.10690 A23 2.09707 0.00017 0.00000 -0.00010 -0.00010 2.09697 A24 2.06539 0.00017 0.00000 -0.00020 -0.00020 2.06519 D1 -0.91054 0.00004 0.00000 0.00083 0.00083 -0.90970 D2 1.23526 0.00000 0.00000 -0.00009 -0.00009 1.23516 D3 -3.05440 -0.00003 0.00000 -0.00049 -0.00049 -3.05489 D4 1.21511 0.00003 0.00000 0.00096 0.00096 1.21607 D5 -2.92228 -0.00002 0.00000 0.00004 0.00004 -2.92224 D6 -0.92876 -0.00004 0.00000 -0.00036 -0.00036 -0.92911 D7 -3.08965 0.00004 0.00000 0.00093 0.00093 -3.08872 D8 -0.94385 -0.00001 0.00000 0.00000 0.00000 -0.94385 D9 1.04967 -0.00003 0.00000 -0.00039 -0.00039 1.04928 D10 1.04002 -0.00035 0.00000 0.00050 0.00050 1.04051 D11 -1.91880 -0.00025 0.00000 0.00050 0.00050 -1.91830 D12 -0.58485 -0.00005 0.00000 0.00070 0.00070 -0.58415 D13 2.73952 0.00004 0.00000 0.00070 0.00070 2.74023 D14 2.97088 -0.00021 0.00000 0.00035 0.00035 2.97123 D15 0.01206 -0.00011 0.00000 0.00035 0.00035 0.01241 D16 1.79258 -0.00008 0.00000 -0.00253 -0.00253 1.79005 D17 -1.77958 -0.00005 0.00000 -0.00001 -0.00001 -1.77959 D18 0.00192 0.00007 0.00000 -0.00134 -0.00134 0.00058 D19 2.71294 0.00009 0.00000 0.00118 0.00118 2.71412 D20 -2.71312 -0.00004 0.00000 -0.00084 -0.00084 -2.71395 D21 -0.00210 -0.00002 0.00000 0.00168 0.00168 -0.00041 D22 -2.97280 0.00011 0.00000 0.00139 0.00139 -2.97141 D23 -0.01126 -0.00007 0.00000 0.00053 0.00053 -0.01073 D24 0.58670 0.00004 0.00000 -0.00196 -0.00196 0.58473 D25 -2.73495 -0.00014 0.00000 -0.00282 -0.00282 -2.73777 D26 0.00036 -0.00014 0.00000 0.00007 0.00007 0.00042 D27 2.96242 -0.00024 0.00000 0.00007 0.00007 2.96250 D28 -2.96430 0.00003 0.00000 0.00088 0.00088 -2.96343 D29 -0.00224 -0.00007 0.00000 0.00089 0.00089 -0.00135 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.003244 0.001800 NO RMS Displacement 0.000762 0.001200 YES Predicted change in Energy=-3.262512D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.886722 0.989474 0.652670 2 6 0 1.203771 -0.904824 -0.233933 3 6 0 -0.002646 -1.562179 -0.381392 4 6 0 -1.575434 -0.352681 0.349226 5 6 0 -1.318957 0.813986 -0.341426 6 6 0 -0.087201 1.485556 -0.189375 7 1 0 0.636305 0.463709 1.568800 8 1 0 1.681702 -0.430324 -1.082428 9 1 0 -0.488899 -1.613583 -1.348156 10 1 0 -2.446062 -0.953693 0.122648 11 1 0 -1.991018 1.138984 -1.135158 12 1 0 0.144252 2.302227 -0.872677 13 1 0 -1.180266 -0.525364 1.345462 14 1 0 -0.296306 -2.346108 0.305435 15 1 0 1.880903 -1.159399 0.571760 16 1 0 1.884737 1.407218 0.656583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.115408 0.000000 3 C 2.893301 1.381775 0.000000 4 C 2.820580 2.892909 2.114321 0.000000 5 C 2.425705 3.054508 2.716695 1.379816 0.000000 6 C 1.379733 2.717078 3.054948 2.425705 1.411152 7 H 1.085556 2.333398 2.883700 2.654363 2.755850 8 H 2.378736 1.083287 2.146992 3.558736 3.331869 9 H 3.559711 2.146850 1.083383 2.377296 2.756009 10 H 3.894133 3.667537 2.567995 1.081918 2.147188 11 H 3.391175 3.898210 3.437742 2.145034 1.089633 12 H 2.145056 3.437405 3.898279 3.391004 2.153619 13 H 2.654644 2.884807 2.333195 1.085570 2.158398 14 H 3.556154 2.149058 1.082826 2.368932 3.383849 15 H 2.369092 1.082801 2.149066 3.556203 3.868754 16 H 1.081923 2.569488 3.668367 3.894161 3.407580 6 7 8 9 10 6 C 0.000000 7 H 2.158428 0.000000 8 H 2.756295 2.986832 0.000000 9 H 3.332986 3.753646 2.486408 0.000000 10 H 3.407568 3.688004 4.331808 2.535588 0.000000 11 H 2.153865 3.830171 3.994294 3.142985 2.483634 12 H 1.089690 3.095654 3.142386 3.995063 4.278016 13 H 2.755778 2.080402 3.754270 2.986266 1.811348 14 H 3.869136 3.218839 3.083651 1.818804 2.567817 15 H 3.383570 2.275432 1.818673 3.083557 4.355071 16 H 2.147166 1.811334 2.538098 4.333400 4.961331 11 12 13 14 15 11 H 0.000000 12 H 2.445692 0.000000 13 H 3.095294 3.830112 0.000000 14 H 4.134395 4.815502 2.275555 0.000000 15 H 4.815382 4.133426 3.220461 2.493881 0.000000 16 H 4.278289 2.483740 3.688315 4.355193 2.568021 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 0.382830 -1.409616 0.509921 2 6 0 -1.455135 -0.693712 -0.254484 3 6 0 -1.457883 0.688059 -0.253442 4 6 0 0.376655 1.410957 0.509606 5 6 0 1.258550 0.708063 -0.285436 6 6 0 1.261755 -0.703085 -0.285044 7 1 0 0.066456 -1.039981 1.480339 8 1 0 -1.290898 -1.245159 -1.172331 9 1 0 -1.296324 1.241242 -1.170833 10 1 0 0.260311 2.481050 0.400462 11 1 0 1.844069 1.226664 -1.044066 12 1 0 1.848774 -1.219024 -1.044411 13 1 0 0.062936 1.040418 1.480557 14 1 0 -1.986277 1.242470 0.512025 15 1 0 -1.980973 -1.251406 0.510324 16 1 0 0.271296 -2.480269 0.401198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988367 3.8659854 2.4555927 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 144.0445989090 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000096 -0.000070 0.001867 Ang= 0.21 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) = 0.112860395893 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0054 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 -0.000008122 -0.000004283 -0.000033279 2 6 -0.000023727 -0.000026397 0.000068745 3 6 0.000036403 -0.000011147 -0.000029573 4 6 0.000022384 0.000028161 -0.000036268 5 6 -0.000029521 0.000042656 0.000103410 6 6 -0.000016830 -0.000042980 -0.000068357 7 1 0.000016863 -0.000004785 -0.000005837 8 1 -0.000027363 0.000038358 0.000007921 9 1 -0.000002804 0.000013927 0.000023450 10 1 -0.000015289 0.000013166 0.000013300 11 1 0.000029307 -0.000022260 -0.000042627 12 1 0.000007307 0.000009521 0.000022149 13 1 0.000017863 -0.000032993 -0.000015367 14 1 0.000002999 0.000009316 -0.000003162 15 1 0.000002419 -0.000005273 -0.000004884 16 1 -0.000011889 -0.000004986 0.000000380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103410 RMS 0.000029594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051010 RMS 0.000020172 Search for a saddle point. Step number 56 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 42 43 44 45 47 48 49 51 52 53 54 55 56 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 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16470 0.00300 0.01064 0.01447 0.02443 Eigenvalues --- 0.03044 0.03199 0.03583 0.03801 0.04068 Eigenvalues --- 0.04497 0.05376 0.06705 0.06996 0.08577 Eigenvalues --- 0.10091 0.10632 0.11385 0.11826 0.12917 Eigenvalues --- 0.14461 0.14788 0.15747 0.17588 0.19435 Eigenvalues --- 0.24238 0.24668 0.24997 0.25447 0.26061 Eigenvalues --- 0.26417 0.26573 0.26636 0.27108 0.27621 Eigenvalues --- 0.30477 0.50058 0.51819 0.63182 0.84994 Eigenvalues --- 0.96249 1.05773 Eigenvectors required to have negative eigenvalues: R1 D24 D25 D20 D16 1 0.50651 -0.34225 -0.32457 -0.24239 -0.21038 D19 D10 D12 D11 A3 1 0.19061 0.18925 0.17190 0.17097 -0.15911 RFO step: Lambda0=2.597141252D-09 Lambda=-2.85727450D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070025 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99754 -0.00004 0.00000 -0.00137 -0.00137 3.99618 R2 2.60732 0.00000 0.00000 0.00007 0.00007 2.60739 R3 2.05140 -0.00001 0.00000 0.00001 0.00001 2.05141 R4 2.04454 -0.00001 0.00000 0.00003 0.00003 2.04457 R5 2.61118 -0.00004 0.00000 0.00002 0.00002 2.61120 R6 2.04712 0.00000 0.00000 0.00005 0.00005 2.04717 R7 2.04620 0.00000 0.00000 0.00003 0.00003 2.04623 R8 2.04730 -0.00002 0.00000 -0.00012 -0.00012 2.04717 R9 2.04624 -0.00001 0.00000 -0.00006 -0.00006 2.04618 R10 2.60747 -0.00003 0.00000 -0.00011 -0.00011 2.60737 R11 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R12 2.05143 0.00000 0.00000 0.00001 0.00001 2.05144 R13 2.66669 -0.00004 0.00000 -0.00010 -0.00010 2.66659 R14 2.05911 0.00001 0.00000 0.00007 0.00007 2.05918 R15 2.05921 -0.00001 0.00000 -0.00001 -0.00001 2.05921 A1 1.74363 0.00004 0.00000 0.00046 0.00046 1.74409 A2 1.52535 -0.00003 0.00000 0.00027 0.00027 1.52562 A3 1.78137 -0.00001 0.00000 -0.00004 -0.00004 1.78133 A4 2.12510 0.00002 0.00000 0.00020 0.00020 2.12530 A5 2.11124 -0.00002 0.00000 -0.00023 -0.00023 2.11101 A6 1.97876 0.00000 0.00000 -0.00024 -0.00024 1.97852 A7 1.91758 0.00003 0.00000 0.00026 0.00026 1.91784 A8 1.57296 -0.00005 0.00000 -0.00067 -0.00067 1.57229 A9 1.56320 0.00001 0.00000 0.00084 0.00084 1.56403 A10 2.10597 0.00000 0.00000 -0.00004 -0.00004 2.10593 A11 2.11011 -0.00001 0.00000 -0.00018 -0.00018 2.10993 A12 1.99314 0.00001 0.00000 0.00005 0.00005 1.99319 A13 2.10560 0.00001 0.00000 0.00012 0.00012 2.10572 A14 2.11006 0.00000 0.00000 0.00007 0.00007 2.11013 A15 1.99319 0.00000 0.00000 0.00011 0.00011 1.99330 A16 2.11116 -0.00002 0.00000 0.00004 0.00004 2.11120 A17 2.12490 0.00003 0.00000 0.00022 0.00022 2.12512 A18 1.97877 -0.00001 0.00000 -0.00008 -0.00008 1.97869 A19 2.10680 0.00001 0.00000 0.00004 0.00004 2.10684 A20 2.09689 0.00000 0.00000 0.00005 0.00005 2.09694 A21 2.06566 -0.00002 0.00000 -0.00015 -0.00015 2.06551 A22 2.10690 0.00003 0.00000 0.00007 0.00007 2.10697 A23 2.09697 -0.00003 0.00000 -0.00014 -0.00014 2.09683 A24 2.06519 0.00000 0.00000 0.00011 0.00011 2.06530 D1 -0.90970 -0.00001 0.00000 0.00119 0.00119 -0.90851 D2 1.23516 -0.00002 0.00000 0.00091 0.00091 1.23608 D3 -3.05489 -0.00001 0.00000 0.00097 0.00097 -3.05392 D4 1.21607 0.00001 0.00000 0.00146 0.00146 1.21754 D5 -2.92224 0.00000 0.00000 0.00119 0.00119 -2.92106 D6 -0.92911 0.00000 0.00000 0.00124 0.00124 -0.92787 D7 -3.08872 0.00000 0.00000 0.00127 0.00127 -3.08744 D8 -0.94385 -0.00001 0.00000 0.00100 0.00100 -0.94285 D9 1.04928 -0.00001 0.00000 0.00105 0.00105 1.05033 D10 1.04051 0.00000 0.00000 0.00003 0.00003 1.04054 D11 -1.91830 -0.00002 0.00000 -0.00027 -0.00027 -1.91857 D12 -0.58415 0.00000 0.00000 -0.00062 -0.00062 -0.58477 D13 2.74023 -0.00002 0.00000 -0.00092 -0.00092 2.73930 D14 2.97123 0.00001 0.00000 0.00021 0.00021 2.97144 D15 0.01241 -0.00001 0.00000 -0.00009 -0.00009 0.01233 D16 1.79005 -0.00004 0.00000 -0.00140 -0.00140 1.78866 D17 -1.77959 -0.00002 0.00000 -0.00053 -0.00053 -1.78012 D18 0.00058 0.00001 0.00000 -0.00070 -0.00070 -0.00012 D19 2.71412 0.00002 0.00000 0.00016 0.00016 2.71428 D20 -2.71395 -0.00001 0.00000 -0.00025 -0.00025 -2.71421 D21 -0.00041 0.00001 0.00000 0.00061 0.00061 0.00020 D22 -2.97141 0.00000 0.00000 0.00004 0.00004 -2.97136 D23 -0.01073 -0.00004 0.00000 -0.00040 -0.00040 -0.01113 D24 0.58473 -0.00001 0.00000 -0.00044 -0.00044 0.58429 D25 -2.73777 -0.00005 0.00000 -0.00088 -0.00088 -2.73865 D26 0.00042 -0.00004 0.00000 -0.00032 -0.00032 0.00010 D27 2.96250 -0.00002 0.00000 -0.00005 -0.00005 2.96245 D28 -2.96343 0.00000 0.00000 0.00009 0.00009 -2.96333 D29 -0.00135 0.00001 0.00000 0.00036 0.00036 -0.00099 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002084 0.001800 NO RMS Displacement 0.000700 0.001200 YES Predicted change in Energy=-1.415603D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.886799 0.989253 0.652154 2 6 0 1.203883 -0.904791 -0.233253 3 6 0 -0.002468 -1.562061 -0.381731 4 6 0 -1.575633 -0.352689 0.349391 5 6 0 -1.319266 0.813969 -0.341204 6 6 0 -0.087385 1.485311 -0.189664 7 1 0 0.636851 0.464170 1.568807 8 1 0 1.682379 -0.430043 -1.081326 9 1 0 -0.488460 -1.612651 -1.348597 10 1 0 -2.446440 -0.953564 0.123130 11 1 0 -1.991392 1.139028 -1.134905 12 1 0 0.143997 2.302004 -0.872956 13 1 0 -1.179820 -0.525950 1.345274 14 1 0 -0.296743 -2.346080 0.304680 15 1 0 1.880535 -1.160067 0.572644 16 1 0 1.884765 1.407162 0.655596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114685 0.000000 3 C 2.892909 1.381785 0.000000 4 C 2.820646 2.893095 2.114703 0.000000 5 C 2.425738 3.054843 2.716822 1.379760 0.000000 6 C 1.379769 2.716958 3.054599 2.425635 1.411097 7 H 1.085560 2.333024 2.884258 2.655056 2.756247 8 H 2.377457 1.083315 2.146999 3.559154 3.332449 9 H 3.558686 2.146877 1.083318 2.377522 2.755642 10 H 3.894212 3.668003 2.568687 1.081919 2.147161 11 H 3.391164 3.898711 3.437873 2.145043 1.089669 12 H 2.145001 3.437457 3.897917 3.390967 2.153635 13 H 2.654651 2.883974 2.332859 1.085574 2.158480 14 H 3.556115 2.149084 1.082794 2.368790 3.383582 15 H 2.369264 1.082818 2.148984 3.556234 3.869194 16 H 1.081941 2.568809 3.667967 3.894251 3.407535 6 7 8 9 10 6 C 0.000000 7 H 2.158580 0.000000 8 H 2.756031 2.985959 0.000000 9 H 3.331870 3.753766 2.486471 0.000000 10 H 3.407505 3.688718 4.332659 2.536545 0.000000 11 H 2.153749 3.830556 3.995178 3.142643 2.483679 12 H 1.089685 3.095602 3.142311 3.993840 4.277999 13 H 2.755834 2.081010 3.753634 2.985940 1.811302 14 H 3.868819 3.219801 3.083688 1.818790 2.567734 15 H 3.384058 2.275354 1.818741 3.083527 4.355160 16 H 2.147078 1.811209 2.536371 4.332235 4.961439 11 12 13 14 15 11 H 0.000000 12 H 2.445611 0.000000 13 H 3.095495 3.830191 0.000000 14 H 4.134031 4.815160 2.274980 0.000000 15 H 4.815950 4.134158 3.219447 2.493786 0.000000 16 H 4.278128 2.483442 3.688395 4.355335 2.568573 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 0.378360 -1.410642 0.509629 2 6 0 -1.457138 -0.689667 -0.253939 3 6 0 -1.455782 0.692118 -0.254075 4 6 0 0.380867 1.410003 0.509686 5 6 0 1.260834 0.704508 -0.285092 6 6 0 1.259589 -0.706588 -0.285045 7 1 0 0.063333 -1.040757 1.480393 8 1 0 -1.294452 -1.242356 -1.171348 9 1 0 -1.291878 1.244114 -1.171688 10 1 0 0.267920 2.480480 0.400728 11 1 0 1.848074 1.221316 -1.043669 12 1 0 1.845236 -1.224294 -1.044262 13 1 0 0.065095 1.040252 1.480275 14 1 0 -1.982431 1.248798 0.510903 15 1 0 -1.985106 -1.244987 0.511153 16 1 0 0.263829 -2.480958 0.400532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989980 3.8662583 2.4555796 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 144.0460708175 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\spk15\3rd Year Computational Labs\TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000037 0.000053 0.001466 Ang= 0.17 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) = 0.112860239707 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0054 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 0.000019677 -0.000014526 0.000002634 2 6 -0.000008945 0.000005458 0.000041614 3 6 -0.000007271 0.000019786 0.000008455 4 6 0.000031322 -0.000031751 -0.000006166 5 6 -0.000015959 0.000059646 0.000040687 6 6 -0.000016765 -0.000008988 -0.000042044 7 1 -0.000007619 -0.000007867 -0.000014148 8 1 -0.000014419 0.000003522 -0.000004848 9 1 -0.000005579 0.000003029 -0.000001795 10 1 -0.000007590 0.000010337 0.000006703 11 1 0.000017787 -0.000022610 -0.000020317 12 1 0.000003549 0.000003795 0.000009302 13 1 -0.000002905 -0.000005382 -0.000007573 14 1 0.000013842 -0.000016481 -0.000008360 15 1 0.000002752 0.000007055 -0.000004356 16 1 -0.000001876 -0.000005021 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059646 RMS 0.000017965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035834 RMS 0.000011274 Search for a saddle point. Step number 57 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 42 43 44 45 47 48 49 51 52 53 54 55 56 57 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 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16077 0.00401 0.01152 0.01438 0.02377 Eigenvalues --- 0.02994 0.03197 0.03578 0.03791 0.03999 Eigenvalues --- 0.04501 0.05218 0.06566 0.06960 0.08564 Eigenvalues --- 0.10029 0.10635 0.11338 0.11814 0.12915 Eigenvalues --- 0.14450 0.14774 0.15577 0.17427 0.19201 Eigenvalues --- 0.24217 0.24646 0.24956 0.25416 0.26037 Eigenvalues --- 0.26363 0.26545 0.26582 0.27085 0.27582 Eigenvalues --- 0.30102 0.50042 0.51881 0.63195 0.84929 Eigenvalues --- 0.96165 1.05800 Eigenvectors required to have negative eigenvalues: R1 D24 D25 D20 D16 1 0.51900 -0.33365 -0.31489 -0.24089 -0.19556 D19 D10 D12 D11 D13 1 0.19055 0.18609 0.17747 0.17140 0.16278 RFO step: Lambda0=8.422888345D-09 Lambda=-5.21168104D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014114 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99618 -0.00004 0.00000 0.00009 0.00009 3.99626 R2 2.60739 0.00001 0.00000 0.00000 0.00000 2.60738 R3 2.05141 -0.00001 0.00000 -0.00002 -0.00002 2.05139 R4 2.04457 0.00000 0.00000 -0.00001 -0.00001 2.04456 R5 2.61120 0.00000 0.00000 -0.00005 -0.00005 2.61115 R6 2.04717 0.00000 0.00000 0.00001 0.00001 2.04717 R7 2.04623 0.00000 0.00000 -0.00002 -0.00002 2.04621 R8 2.04717 0.00000 0.00000 0.00001 0.00001 2.04719 R9 2.04618 0.00000 0.00000 0.00001 0.00001 2.04620 R10 2.60737 0.00002 0.00000 0.00000 0.00000 2.60736 R11 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R12 2.05144 -0.00001 0.00000 -0.00003 -0.00003 2.05141 R13 2.66659 -0.00003 0.00000 0.00002 0.00002 2.66661 R14 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R15 2.05921 0.00000 0.00000 -0.00002 -0.00002 2.05919 A1 1.74409 -0.00001 0.00000 -0.00002 -0.00002 1.74407 A2 1.52562 -0.00001 0.00000 -0.00010 -0.00010 1.52552 A3 1.78133 0.00001 0.00000 -0.00002 -0.00002 1.78131 A4 2.12530 0.00000 0.00000 0.00004 0.00004 2.12534 A5 2.11101 0.00000 0.00000 0.00004 0.00004 2.11105 A6 1.97852 0.00000 0.00000 -0.00003 -0.00003 1.97849 A7 1.91784 0.00001 0.00000 0.00004 0.00004 1.91788 A8 1.57229 -0.00001 0.00000 -0.00020 -0.00020 1.57209 A9 1.56403 0.00000 0.00000 0.00007 0.00007 1.56410 A10 2.10593 0.00000 0.00000 -0.00003 -0.00003 2.10590 A11 2.10993 0.00000 0.00000 0.00005 0.00005 2.10999 A12 1.99319 0.00000 0.00000 0.00001 0.00001 1.99320 A13 2.10572 0.00001 0.00000 0.00003 0.00003 2.10575 A14 2.11013 -0.00001 0.00000 -0.00001 -0.00001 2.11012 A15 1.99330 0.00000 0.00000 -0.00004 -0.00004 1.99326 A16 2.11120 -0.00001 0.00000 -0.00007 -0.00007 2.11113 A17 2.12512 0.00001 0.00000 0.00009 0.00009 2.12521 A18 1.97869 0.00000 0.00000 -0.00004 -0.00004 1.97865 A19 2.10684 -0.00001 0.00000 -0.00001 -0.00001 2.10682 A20 2.09694 0.00000 0.00000 -0.00005 -0.00005 2.09689 A21 2.06551 0.00001 0.00000 -0.00001 -0.00001 2.06550 A22 2.10697 -0.00003 0.00000 -0.00008 -0.00008 2.10689 A23 2.09683 0.00001 0.00000 0.00000 0.00000 2.09683 A24 2.06530 0.00002 0.00000 0.00008 0.00008 2.06538 D1 -0.90851 0.00000 0.00000 0.00012 0.00012 -0.90839 D2 1.23608 -0.00001 0.00000 0.00001 0.00001 1.23609 D3 -3.05392 -0.00001 0.00000 0.00002 0.00002 -3.05390 D4 1.21754 0.00000 0.00000 0.00014 0.00014 1.21768 D5 -2.92106 -0.00001 0.00000 0.00004 0.00004 -2.92102 D6 -0.92787 -0.00001 0.00000 0.00005 0.00005 -0.92782 D7 -3.08744 0.00000 0.00000 0.00009 0.00009 -3.08735 D8 -0.94285 -0.00001 0.00000 -0.00002 -0.00002 -0.94287 D9 1.05033 -0.00001 0.00000 -0.00001 -0.00001 1.05033 D10 1.04054 -0.00002 0.00000 0.00005 0.00005 1.04059 D11 -1.91857 -0.00002 0.00000 0.00002 0.00002 -1.91855 D12 -0.58477 0.00000 0.00000 0.00018 0.00018 -0.58459 D13 2.73930 0.00001 0.00000 0.00015 0.00015 2.73945 D14 2.97144 -0.00001 0.00000 0.00003 0.00003 2.97148 D15 0.01233 -0.00001 0.00000 0.00001 0.00001 0.01233 D16 1.78866 -0.00001 0.00000 -0.00021 -0.00021 1.78845 D17 -1.78012 -0.00002 0.00000 -0.00028 -0.00028 -1.78041 D18 -0.00012 0.00000 0.00000 0.00003 0.00003 -0.00009 D19 2.71428 -0.00001 0.00000 -0.00004 -0.00004 2.71424 D20 -2.71421 0.00000 0.00000 -0.00006 -0.00006 -2.71427 D21 0.00020 -0.00001 0.00000 -0.00014 -0.00014 0.00006 D22 -2.97136 0.00000 0.00000 -0.00001 -0.00001 -2.97137 D23 -0.01113 -0.00003 0.00000 -0.00044 -0.00044 -0.01156 D24 0.58429 0.00001 0.00000 0.00005 0.00005 0.58435 D25 -2.73865 -0.00002 0.00000 -0.00037 -0.00037 -2.73903 D26 0.00010 -0.00001 0.00000 -0.00019 -0.00019 -0.00008 D27 2.96245 -0.00002 0.00000 -0.00017 -0.00017 2.96228 D28 -2.96333 0.00001 0.00000 0.00024 0.00024 -2.96309 D29 -0.00099 0.00001 0.00000 0.00026 0.00026 -0.00073 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000443 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-2.184702D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1147 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0856 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0819 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3818 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0833 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0828 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0833 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0828 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3798 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0819 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0856 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4111 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0897 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.9289 -DE/DX = 0.0 ! ! A2 A(2,1,7) 87.4117 -DE/DX = 0.0 ! ! A3 A(2,1,16) 102.0628 -DE/DX = 0.0 ! ! A4 A(6,1,7) 121.7706 -DE/DX = 0.0 ! ! A5 A(6,1,16) 120.9521 -DE/DX = 0.0 ! ! A6 A(7,1,16) 113.361 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.8843 -DE/DX = 0.0 ! ! A8 A(1,2,8) 90.0855 -DE/DX = 0.0 ! ! A9 A(1,2,15) 89.6125 -DE/DX = 0.0 ! ! A10 A(3,2,8) 120.6606 -DE/DX = 0.0 ! ! A11 A(3,2,15) 120.8902 -DE/DX = 0.0 ! ! A12 A(8,2,15) 114.2012 -DE/DX = 0.0 ! ! A13 A(2,3,9) 120.6487 -DE/DX = 0.0 ! ! A14 A(2,3,14) 120.9017 -DE/DX = 0.0 ! ! A15 A(9,3,14) 114.2078 -DE/DX = 0.0 ! ! A16 A(5,4,10) 120.9626 -DE/DX = 0.0 ! ! A17 A(5,4,13) 121.7606 -DE/DX = 0.0 ! ! A18 A(10,4,13) 113.3706 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7128 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.1456 -DE/DX = 0.0 ! ! A21 A(6,5,11) 118.3449 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7206 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.1396 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.3332 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -52.0539 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 70.8221 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -174.9767 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 69.7597 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -167.3643 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) -53.1631 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -176.8975 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) -54.0215 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) 60.1796 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 59.6187 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -109.9261 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -33.5047 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 156.9506 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) 170.251 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) 0.7062 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 102.4824 -DE/DX = 0.0 ! ! D17 D(1,2,3,14) -101.9936 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0071 -DE/DX = 0.0 ! ! D19 D(8,2,3,14) 155.5168 -DE/DX = 0.0 ! ! D20 D(15,2,3,9) -155.5125 -DE/DX = 0.0 ! ! D21 D(15,2,3,14) 0.0114 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -170.2467 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -0.6375 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 33.4775 -DE/DX = 0.0 ! ! D25 D(13,4,5,11) -156.9133 -DE/DX = 0.0 ! ! D26 D(4,5,6,1) 0.006 -DE/DX = 0.0 ! ! D27 D(4,5,6,12) 169.7357 -DE/DX = 0.0 ! ! D28 D(11,5,6,1) -169.7864 -DE/DX = 0.0 ! ! D29 D(11,5,6,12) -0.0568 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.886799 0.989253 0.652154 2 6 0 1.203883 -0.904791 -0.233253 3 6 0 -0.002468 -1.562061 -0.381731 4 6 0 -1.575633 -0.352689 0.349391 5 6 0 -1.319266 0.813969 -0.341204 6 6 0 -0.087385 1.485311 -0.189664 7 1 0 0.636851 0.464170 1.568807 8 1 0 1.682379 -0.430043 -1.081326 9 1 0 -0.488460 -1.612651 -1.348597 10 1 0 -2.446440 -0.953564 0.123130 11 1 0 -1.991392 1.139028 -1.134905 12 1 0 0.143997 2.302004 -0.872956 13 1 0 -1.179820 -0.525950 1.345274 14 1 0 -0.296743 -2.346080 0.304680 15 1 0 1.880535 -1.160067 0.572644 16 1 0 1.884765 1.407162 0.655596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114685 0.000000 3 C 2.892909 1.381785 0.000000 4 C 2.820646 2.893095 2.114703 0.000000 5 C 2.425738 3.054843 2.716822 1.379760 0.000000 6 C 1.379769 2.716958 3.054599 2.425635 1.411097 7 H 1.085560 2.333024 2.884258 2.655056 2.756247 8 H 2.377457 1.083315 2.146999 3.559154 3.332449 9 H 3.558686 2.146877 1.083318 2.377522 2.755642 10 H 3.894212 3.668003 2.568687 1.081919 2.147161 11 H 3.391164 3.898711 3.437873 2.145043 1.089669 12 H 2.145001 3.437457 3.897917 3.390967 2.153635 13 H 2.654651 2.883974 2.332859 1.085574 2.158480 14 H 3.556115 2.149084 1.082794 2.368790 3.383582 15 H 2.369264 1.082818 2.148984 3.556234 3.869194 16 H 1.081941 2.568809 3.667967 3.894251 3.407535 6 7 8 9 10 6 C 0.000000 7 H 2.158580 0.000000 8 H 2.756031 2.985959 0.000000 9 H 3.331870 3.753766 2.486471 0.000000 10 H 3.407505 3.688718 4.332659 2.536545 0.000000 11 H 2.153749 3.830556 3.995178 3.142643 2.483679 12 H 1.089685 3.095602 3.142311 3.993840 4.277999 13 H 2.755834 2.081010 3.753634 2.985940 1.811302 14 H 3.868819 3.219801 3.083688 1.818790 2.567734 15 H 3.384058 2.275354 1.818741 3.083527 4.355160 16 H 2.147078 1.811209 2.536371 4.332235 4.961439 11 12 13 14 15 11 H 0.000000 12 H 2.445611 0.000000 13 H 3.095495 3.830191 0.000000 14 H 4.134031 4.815160 2.274980 0.000000 15 H 4.815950 4.134158 3.219447 2.493786 0.000000 16 H 4.278128 2.483442 3.688395 4.355335 2.568573 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 0.378360 -1.410642 0.509629 2 6 0 -1.457138 -0.689667 -0.253939 3 6 0 -1.455782 0.692118 -0.254075 4 6 0 0.380867 1.410003 0.509686 5 6 0 1.260834 0.704508 -0.285092 6 6 0 1.259589 -0.706588 -0.285045 7 1 0 0.063333 -1.040757 1.480393 8 1 0 -1.294452 -1.242356 -1.171348 9 1 0 -1.291878 1.244114 -1.171688 10 1 0 0.267920 2.480480 0.400728 11 1 0 1.848074 1.221316 -1.043669 12 1 0 1.845236 -1.224294 -1.044262 13 1 0 0.065095 1.040252 1.480275 14 1 0 -1.982431 1.248798 0.510903 15 1 0 -1.985106 -1.244987 0.511153 16 1 0 0.263829 -2.480958 0.400532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989980 3.8662583 2.4555796 ********************************************************************** 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 -- -1.05764 -0.95266 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61925 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46231 -0.46106 -0.44020 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32532 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268409 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280323 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280306 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268456 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153883 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153939 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 H 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 H 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 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.850811 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856147 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856148 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865335 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862494 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862500 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850788 0.000000 0.000000 0.000000 14 H 0.000000 0.862548 0.000000 0.000000 15 H 0.000000 0.000000 0.862563 0.000000 16 H 0.000000 0.000000 0.000000 0.865350 Mulliken charges: 1 1 C -0.268409 2 C -0.280323 3 C -0.280306 4 C -0.268456 5 C -0.153883 6 C -0.153939 7 H 0.149189 8 H 0.143853 9 H 0.143852 10 H 0.134665 11 H 0.137506 12 H 0.137500 13 H 0.149212 14 H 0.137452 15 H 0.137437 16 H 0.134650 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015430 2 C 0.000967 3 C 0.000998 4 C 0.015421 5 C -0.016377 6 C -0.016439 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5314 Y= 0.0005 Z= 0.1482 Tot= 0.5517 N-N= 1.440460708175D+02 E-N=-2.461422877762D+02 KE=-2.102703205618D+01 1|1| IMPERIAL COLLEGE-CHWS-116|FTS|RPM6|ZDO|C6H10|SPK15|21-Jan-2018|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine||TS PM6||0,1|C,0.8867985385,0.9892534576,0.6521537643|C,1.2038 825874,-0.9047911793,-0.2332534136|C,-0.0024676452,-1.5620612709,-0.38 17314243|C,-1.5756330097,-0.352689409,0.34939058|C,-1.3192656612,0.813 9692516,-0.3412038757|C,-0.087384665,1.4853107579,-0.189663594|H,0.636 8513878,0.4641698755,1.5688071604|H,1.6823788096,-0.4300431202,-1.0813 256957|H,-0.4884601473,-1.6126509592,-1.3485973368|H,-2.446440137,-0.9 535639622,0.1231297456|H,-1.9913917235,1.1390276474,-1.1349052249|H,0. 1439966035,2.302003956,-0.872956403|H,-1.1798203904,-0.5259501885,1.34 52739055|H,-0.296742743,-2.3460798657,0.3046797787|H,1.8805349711,-1.1 60067394,0.5726441114|H,1.8847645044,1.4071622329,0.6555955424||Versio n=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=5.985e-009|RMSF=1.796e- 005|Dipole=0.0957878,-0.1876154,0.0523473|PG=C01 [X(C6H10)]||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 13 minutes 11.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 21 15:54:54 2018. 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\spk15\3rd Year Computational Labs\TS PM6.chk" ------ TS PM6 ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8867985385,0.9892534576,0.6521537643 C,0,1.2038825874,-0.9047911793,-0.2332534136 C,0,-0.0024676452,-1.5620612709,-0.3817314243 C,0,-1.5756330097,-0.352689409,0.34939058 C,0,-1.3192656612,0.8139692516,-0.3412038757 C,0,-0.087384665,1.4853107579,-0.189663594 H,0,0.6368513878,0.4641698755,1.5688071604 H,0,1.6823788096,-0.4300431202,-1.0813256957 H,0,-0.4884601473,-1.6126509592,-1.3485973368 H,0,-2.446440137,-0.9535639622,0.1231297456 H,0,-1.9913917235,1.1390276474,-1.1349052249 H,0,0.1439966035,2.302003956,-0.872956403 H,0,-1.1798203904,-0.5259501885,1.3452739055 H,0,-0.296742743,-2.3460798657,0.3046797787 H,0,1.8805349711,-1.160067394,0.5726441114 H,0,1.8847645044,1.4071622329,0.6555955424 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1147 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3798 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0856 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0819 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3818 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0833 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.0828 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0833 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0828 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3798 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0856 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.4111 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0897 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 99.9289 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 87.4117 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 102.0628 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 121.7706 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 120.9521 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 113.361 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.8843 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 90.0855 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 89.6125 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 120.6606 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 120.8902 calculate D2E/DX2 analytically ! ! A12 A(8,2,15) 114.2012 calculate D2E/DX2 analytically ! ! A13 A(2,3,9) 120.6487 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 120.9017 calculate D2E/DX2 analytically ! ! A15 A(9,3,14) 114.2078 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 120.9626 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 121.7606 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 113.3706 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.7128 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 120.1456 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 118.3449 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.7206 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.1396 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.3332 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -52.0539 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 70.8221 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -174.9767 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 69.7597 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -167.3643 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) -53.1631 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) -176.8975 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,8) -54.0215 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,15) 60.1796 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 59.6187 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -109.9261 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -33.5047 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 156.9506 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,5) 170.251 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,12) 0.7062 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 102.4824 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,14) -101.9936 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -0.0071 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,14) 155.5168 calculate D2E/DX2 analytically ! ! D20 D(15,2,3,9) -155.5125 calculate D2E/DX2 analytically ! ! D21 D(15,2,3,14) 0.0114 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -170.2467 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -0.6375 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,6) 33.4775 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,11) -156.9133 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,1) 0.006 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,12) 169.7357 calculate D2E/DX2 analytically ! ! D28 D(11,5,6,1) -169.7864 calculate D2E/DX2 analytically ! ! D29 D(11,5,6,12) -0.0568 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 0.886799 0.989253 0.652154 2 6 0 1.203883 -0.904791 -0.233253 3 6 0 -0.002468 -1.562061 -0.381731 4 6 0 -1.575633 -0.352689 0.349391 5 6 0 -1.319266 0.813969 -0.341204 6 6 0 -0.087385 1.485311 -0.189664 7 1 0 0.636851 0.464170 1.568807 8 1 0 1.682379 -0.430043 -1.081326 9 1 0 -0.488460 -1.612651 -1.348597 10 1 0 -2.446440 -0.953564 0.123130 11 1 0 -1.991392 1.139028 -1.134905 12 1 0 0.143997 2.302004 -0.872956 13 1 0 -1.179820 -0.525950 1.345274 14 1 0 -0.296743 -2.346080 0.304680 15 1 0 1.880535 -1.160067 0.572644 16 1 0 1.884765 1.407162 0.655596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114685 0.000000 3 C 2.892909 1.381785 0.000000 4 C 2.820646 2.893095 2.114703 0.000000 5 C 2.425738 3.054843 2.716822 1.379760 0.000000 6 C 1.379769 2.716958 3.054599 2.425635 1.411097 7 H 1.085560 2.333024 2.884258 2.655056 2.756247 8 H 2.377457 1.083315 2.146999 3.559154 3.332449 9 H 3.558686 2.146877 1.083318 2.377522 2.755642 10 H 3.894212 3.668003 2.568687 1.081919 2.147161 11 H 3.391164 3.898711 3.437873 2.145043 1.089669 12 H 2.145001 3.437457 3.897917 3.390967 2.153635 13 H 2.654651 2.883974 2.332859 1.085574 2.158480 14 H 3.556115 2.149084 1.082794 2.368790 3.383582 15 H 2.369264 1.082818 2.148984 3.556234 3.869194 16 H 1.081941 2.568809 3.667967 3.894251 3.407535 6 7 8 9 10 6 C 0.000000 7 H 2.158580 0.000000 8 H 2.756031 2.985959 0.000000 9 H 3.331870 3.753766 2.486471 0.000000 10 H 3.407505 3.688718 4.332659 2.536545 0.000000 11 H 2.153749 3.830556 3.995178 3.142643 2.483679 12 H 1.089685 3.095602 3.142311 3.993840 4.277999 13 H 2.755834 2.081010 3.753634 2.985940 1.811302 14 H 3.868819 3.219801 3.083688 1.818790 2.567734 15 H 3.384058 2.275354 1.818741 3.083527 4.355160 16 H 2.147078 1.811209 2.536371 4.332235 4.961439 11 12 13 14 15 11 H 0.000000 12 H 2.445611 0.000000 13 H 3.095495 3.830191 0.000000 14 H 4.134031 4.815160 2.274980 0.000000 15 H 4.815950 4.134158 3.219447 2.493786 0.000000 16 H 4.278128 2.483442 3.688395 4.355335 2.568573 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 0.378360 -1.410642 0.509629 2 6 0 -1.457138 -0.689667 -0.253939 3 6 0 -1.455782 0.692118 -0.254075 4 6 0 0.380867 1.410003 0.509686 5 6 0 1.260834 0.704508 -0.285092 6 6 0 1.259589 -0.706588 -0.285045 7 1 0 0.063333 -1.040757 1.480393 8 1 0 -1.294452 -1.242356 -1.171348 9 1 0 -1.291878 1.244114 -1.171688 10 1 0 0.267920 2.480480 0.400728 11 1 0 1.848074 1.221316 -1.043669 12 1 0 1.845236 -1.224294 -1.044262 13 1 0 0.065095 1.040252 1.480275 14 1 0 -1.982431 1.248798 0.510903 15 1 0 -1.985106 -1.244987 0.511153 16 1 0 0.263829 -2.480958 0.400532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989980 3.8662583 2.4555796 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 144.0460708175 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\spk15\3rd Year Computational Labs\TS PM6.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) = 0.112860239708 A.U. after 2 cycles NFock= 1 Conv=0.43D-09 -V/T= 1.0054 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=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.11D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.51D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.22D-08 Max=3.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.96D-09 Max=7.81D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.50 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 -- -1.05764 -0.95266 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61925 -0.58825 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46231 -0.46106 -0.44020 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32532 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268409 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280323 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280306 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268456 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153883 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153939 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 H 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 H 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 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.850811 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856147 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856148 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865335 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862494 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862500 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850788 0.000000 0.000000 0.000000 14 H 0.000000 0.862548 0.000000 0.000000 15 H 0.000000 0.000000 0.862563 0.000000 16 H 0.000000 0.000000 0.000000 0.865350 Mulliken charges: 1 1 C -0.268409 2 C -0.280323 3 C -0.280306 4 C -0.268456 5 C -0.153883 6 C -0.153939 7 H 0.149189 8 H 0.143853 9 H 0.143852 10 H 0.134665 11 H 0.137506 12 H 0.137500 13 H 0.149212 14 H 0.137452 15 H 0.137437 16 H 0.134650 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015430 2 C 0.000967 3 C 0.000998 4 C 0.015421 5 C -0.016377 6 C -0.016439 APT charges: 1 1 C -0.219631 2 C -0.303782 3 C -0.303729 4 C -0.219778 5 C -0.194270 6 C -0.194473 7 H 0.122215 8 H 0.135730 9 H 0.135703 10 H 0.154921 11 H 0.154283 12 H 0.154260 13 H 0.122228 14 H 0.150671 15 H 0.150667 16 H 0.154910 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057494 2 C -0.017385 3 C -0.017355 4 C 0.057371 5 C -0.039987 6 C -0.040213 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5314 Y= 0.0005 Z= 0.1482 Tot= 0.5517 N-N= 1.440460708175D+02 E-N=-2.461422877750D+02 KE=-2.102703205617D+01 Exact polarizability: 62.767 0.008 67.159 -6.709 0.008 33.560 Approx polarizability: 52.484 0.010 60.154 -7.637 0.007 24.971 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 --- -949.0330 -0.8127 -0.2005 -0.0063 1.9649 3.6006 Low frequencies --- 4.7108 145.1117 200.5164 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5120228 4.9030379 3.6313661 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 -- -949.0330 145.1117 200.5163 Red. masses -- 6.8296 2.0453 4.7280 Frc consts -- 3.6242 0.0254 0.1120 IR Inten -- 15.7387 0.5782 2.1974 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 0.09 0.07 -0.05 -0.05 0.24 -0.15 0.11 2 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 -0.02 0.21 -0.09 3 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 0.02 0.21 0.09 4 6 0.33 0.09 0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.10 5 6 -0.03 0.11 0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 6 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 7 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 8 1 0.19 -0.05 0.08 -0.20 -0.21 0.30 0.17 0.30 -0.09 9 1 0.19 0.05 0.08 0.20 -0.21 -0.29 -0.17 0.30 0.09 10 1 0.10 0.06 0.07 -0.06 -0.04 0.14 -0.26 -0.14 -0.10 11 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 12 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 13 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 -0.03 -0.10 -0.01 14 1 0.19 0.05 0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 15 1 0.19 -0.05 0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 16 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 4 5 6 A A A Frequencies -- 272.2835 355.0395 406.8857 Red. masses -- 2.6562 2.7490 2.0295 Frc consts -- 0.1160 0.2042 0.1980 IR Inten -- 0.4116 0.6343 1.2570 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.16 -0.02 0.22 0.01 0.05 -0.01 0.06 2 6 0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 0.03 0.02 3 6 0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 0.03 -0.02 4 6 0.03 -0.07 0.16 -0.02 -0.22 0.01 -0.05 -0.01 -0.06 5 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 0.11 -0.03 0.12 6 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 -0.11 -0.03 -0.12 7 1 0.13 0.22 0.14 -0.02 0.47 -0.07 0.28 0.02 0.13 8 1 0.20 0.00 -0.06 -0.09 -0.01 0.01 0.18 0.06 0.01 9 1 0.20 0.00 -0.06 -0.09 0.01 0.01 -0.18 0.06 -0.01 10 1 0.03 -0.06 0.35 -0.09 -0.21 0.26 0.06 0.00 -0.09 11 1 -0.33 0.04 -0.21 0.19 0.11 0.10 0.39 0.01 0.36 12 1 -0.33 -0.04 -0.21 0.19 -0.11 0.10 -0.39 0.01 -0.36 13 1 0.12 -0.22 0.14 -0.02 -0.47 -0.07 -0.28 0.02 -0.13 14 1 0.03 0.01 -0.13 -0.09 0.01 0.01 -0.17 -0.03 -0.01 15 1 0.03 -0.01 -0.13 -0.09 -0.01 0.01 0.17 -0.03 0.01 16 1 0.03 0.06 0.35 -0.09 0.21 0.26 -0.06 0.00 0.09 7 8 9 A A A Frequencies -- 467.4418 592.4171 662.0108 Red. masses -- 3.6322 2.3566 1.0870 Frc consts -- 0.4676 0.4873 0.2807 IR Inten -- 3.5576 3.2359 6.0018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 -0.08 0.03 0.09 -0.07 0.01 -0.01 -0.01 2 6 0.27 0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 3 6 -0.27 0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 0.05 4 6 0.09 -0.02 0.08 -0.03 0.09 0.07 0.01 0.01 -0.01 5 6 -0.08 -0.04 -0.07 -0.12 -0.13 0.13 0.00 0.00 -0.02 6 6 0.08 -0.04 0.07 0.12 -0.13 -0.13 0.00 0.00 -0.02 7 1 -0.01 -0.13 0.00 0.10 0.48 -0.17 -0.02 -0.02 -0.02 8 1 0.29 0.05 0.11 -0.04 -0.01 0.00 0.47 0.07 0.08 9 1 -0.29 0.05 -0.11 0.04 -0.01 0.00 0.47 -0.08 0.08 10 1 0.09 -0.02 0.17 0.14 0.08 -0.30 0.02 0.01 -0.02 11 1 -0.25 -0.07 -0.22 -0.22 -0.04 0.08 0.03 0.00 0.01 12 1 0.25 -0.07 0.22 0.22 -0.05 -0.08 0.03 0.00 0.01 13 1 0.01 -0.13 0.00 -0.10 0.48 0.17 -0.02 0.02 -0.02 14 1 -0.29 0.06 -0.14 0.00 0.00 -0.01 -0.41 0.08 -0.29 15 1 0.30 0.06 0.14 0.00 0.00 0.01 -0.41 -0.08 -0.29 16 1 -0.09 -0.02 -0.17 -0.14 0.08 0.30 0.02 -0.01 -0.02 10 11 12 A A A Frequencies -- 712.9824 796.8171 863.1838 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4528 IR Inten -- 23.7717 0.0022 9.0469 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 2 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.03 3 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.03 4 6 0.00 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 5 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 -0.01 0.00 0.00 6 6 0.05 0.01 0.03 0.07 -0.02 0.03 -0.01 0.00 0.00 7 1 0.29 -0.16 0.18 0.36 -0.14 0.20 0.02 0.01 0.01 8 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 -0.04 0.42 -0.26 9 1 0.01 -0.02 -0.02 0.03 0.02 0.03 -0.04 -0.42 -0.26 10 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.00 11 1 -0.28 -0.02 -0.24 0.05 -0.01 0.06 0.03 0.00 0.03 12 1 -0.28 0.03 -0.24 -0.05 -0.01 -0.06 0.03 0.00 0.03 13 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 0.02 -0.01 0.01 14 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 0.22 0.42 -0.16 15 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 0.22 -0.42 -0.16 16 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 897.9210 924.2093 927.0008 Red. masses -- 1.2698 1.1335 1.0662 Frc consts -- 0.6032 0.5705 0.5398 IR Inten -- 8.9326 26.7379 0.8798 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 2 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 3 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 4 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 5 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 6 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 7 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 8 1 -0.23 -0.01 -0.07 -0.10 0.02 -0.03 0.46 -0.02 0.13 9 1 -0.24 0.01 -0.07 -0.10 -0.02 -0.03 -0.46 -0.02 -0.13 10 1 0.32 0.02 -0.06 0.45 0.03 0.03 -0.01 0.00 0.02 11 1 0.20 0.06 0.19 -0.33 -0.02 -0.27 0.00 0.02 0.03 12 1 0.20 -0.06 0.19 -0.33 0.02 -0.27 0.00 0.02 -0.03 13 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.04 -0.01 0.02 14 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 0.45 0.02 0.25 15 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 16 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 0.01 0.00 -0.02 16 17 18 A A A Frequencies -- 954.7047 973.5303 1035.6125 Red. masses -- 1.3243 1.4212 1.1318 Frc consts -- 0.7112 0.7936 0.7152 IR Inten -- 5.4647 2.0754 0.7625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 -0.03 -0.03 -0.02 2 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 3 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 4 6 -0.01 0.10 -0.03 0.02 0.02 0.02 0.03 -0.03 0.02 5 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 -0.01 0.02 -0.02 6 6 0.04 -0.02 0.03 0.10 -0.02 0.08 0.01 0.02 0.02 7 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 0.39 -0.02 0.12 8 1 -0.20 0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 -0.10 9 1 -0.20 -0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 0.10 10 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 -0.19 -0.08 -0.27 11 1 -0.10 -0.11 -0.17 0.48 0.03 0.42 -0.03 0.07 0.00 12 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 0.03 0.07 0.00 13 1 0.31 -0.23 -0.01 0.20 0.00 0.07 -0.39 -0.02 -0.12 14 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 0.05 0.16 15 1 -0.21 0.02 -0.10 0.00 0.02 0.01 -0.28 0.05 -0.16 16 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 0.19 -0.08 0.27 19 20 21 A A A Frequencies -- 1047.8448 1092.2778 1092.6608 Red. masses -- 1.4827 1.2134 1.3315 Frc consts -- 0.9592 0.8529 0.9366 IR Inten -- 10.1441 111.3980 2.0084 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 0.04 0.06 -0.02 0.05 0.06 -0.03 0.04 2 6 0.03 0.00 0.01 0.04 -0.01 0.02 0.09 -0.01 0.02 3 6 -0.03 0.00 -0.01 0.05 0.01 0.02 -0.09 -0.01 -0.02 4 6 -0.01 0.10 -0.04 0.06 0.02 0.05 -0.06 -0.03 -0.04 5 6 -0.01 -0.06 0.07 0.00 0.02 -0.02 0.01 0.02 0.00 6 6 0.01 -0.06 -0.07 0.00 -0.02 -0.02 -0.01 0.02 0.00 7 1 -0.15 -0.31 0.10 -0.33 0.05 -0.11 -0.33 0.14 -0.15 8 1 -0.20 0.04 -0.05 -0.36 0.08 -0.11 -0.35 0.01 -0.07 9 1 0.20 0.04 0.05 -0.37 -0.08 -0.11 0.34 0.01 0.07 10 1 -0.39 0.05 0.28 -0.26 -0.04 -0.15 0.32 0.03 0.09 11 1 -0.04 -0.20 -0.06 0.00 0.06 0.00 0.00 0.08 0.04 12 1 0.04 -0.20 0.06 0.00 -0.06 0.00 0.00 0.08 -0.04 13 1 0.15 -0.31 -0.10 -0.33 -0.05 -0.11 0.32 0.14 0.15 14 1 0.13 0.01 0.08 -0.31 -0.07 -0.16 0.26 0.09 0.13 15 1 -0.13 0.02 -0.08 -0.30 0.07 -0.16 -0.27 0.09 -0.13 16 1 0.39 0.05 -0.28 -0.25 0.04 -0.15 -0.32 0.03 -0.10 22 23 24 A A A Frequencies -- 1132.4240 1176.4536 1247.8527 Red. masses -- 1.4926 1.2992 1.1550 Frc consts -- 1.1277 1.0594 1.0596 IR Inten -- 0.3252 3.2336 0.8774 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 -0.04 0.02 -0.05 0.00 0.05 2 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 3 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 4 6 -0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 5 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 6 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 7 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 8 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 9 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 10 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 11 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 12 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 13 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 14 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 15 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 16 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 25 26 27 A A A Frequencies -- 1298.0775 1306.1219 1324.1581 Red. masses -- 1.1636 1.0428 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1846 0.3240 23.8709 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 3 6 0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 4 6 0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 5 6 -0.04 -0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 6 6 -0.04 0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.19 0.42 -0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 8 1 -0.02 -0.01 0.00 -0.11 -0.44 0.22 -0.15 -0.41 0.26 9 1 -0.02 0.01 0.00 -0.11 0.44 0.22 0.15 -0.41 -0.26 10 1 0.16 -0.01 -0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 11 1 -0.18 0.30 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 12 1 -0.19 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 13 1 0.19 -0.42 -0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 14 1 -0.03 0.00 -0.02 0.08 0.43 -0.23 -0.07 -0.39 0.28 15 1 -0.03 0.00 -0.02 0.08 -0.43 -0.23 0.07 -0.39 -0.28 16 1 0.16 0.01 -0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 28 29 30 A A A Frequencies -- 1328.2332 1388.7110 1443.9348 Red. masses -- 1.1035 2.1693 3.8992 Frc consts -- 1.1471 2.4648 4.7899 IR Inten -- 9.6867 15.5417 1.3768 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 0.10 0.07 -0.12 -0.03 0.08 -0.06 2 6 0.00 0.00 0.00 0.02 0.04 0.01 0.07 0.26 0.03 3 6 0.00 0.00 0.00 0.02 -0.04 0.01 0.07 -0.26 0.03 4 6 -0.03 0.02 0.03 0.10 -0.07 -0.12 -0.03 -0.08 -0.06 5 6 -0.02 0.03 0.03 -0.07 -0.12 0.06 -0.05 0.21 0.04 6 6 0.02 0.03 -0.03 -0.07 0.12 0.06 -0.05 -0.21 0.04 7 1 -0.15 -0.44 0.09 -0.01 -0.32 0.01 0.25 -0.08 0.09 8 1 0.00 0.02 -0.01 -0.08 -0.03 0.02 -0.30 -0.05 0.12 9 1 0.00 0.02 0.01 -0.08 0.03 0.02 -0.30 0.06 0.12 10 1 0.26 0.00 -0.42 -0.25 -0.06 0.41 0.24 -0.02 -0.05 11 1 0.06 -0.17 -0.05 -0.15 0.18 0.18 0.09 -0.03 0.01 12 1 -0.06 -0.17 0.05 -0.15 -0.18 0.18 0.09 0.03 0.01 13 1 0.15 -0.44 -0.09 -0.01 0.32 0.01 0.25 0.08 0.09 14 1 0.00 0.00 -0.01 -0.05 0.02 -0.08 -0.14 0.04 -0.31 15 1 0.00 0.00 0.01 -0.05 -0.02 -0.08 -0.14 -0.04 -0.31 16 1 -0.26 0.01 0.42 -0.25 0.06 0.41 0.24 0.02 -0.05 31 32 33 A A A Frequencies -- 1605.8902 1609.7555 2704.6721 Red. masses -- 8.9515 7.0481 1.0872 Frc consts -- 13.6012 10.7608 4.6858 IR Inten -- 1.6010 0.1670 0.7522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.15 0.13 -0.20 -0.18 0.20 0.00 0.01 0.01 2 6 -0.01 0.39 -0.01 -0.01 0.01 -0.01 0.02 0.00 -0.05 3 6 -0.01 -0.39 -0.01 0.01 0.01 0.01 -0.02 0.00 0.05 4 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 5 6 0.14 -0.35 -0.12 -0.25 0.21 0.23 0.00 0.00 0.00 6 6 0.14 0.35 -0.12 0.25 0.21 -0.23 0.00 0.00 0.00 7 1 -0.11 0.14 0.01 -0.09 0.16 0.09 0.05 -0.05 -0.14 8 1 -0.08 0.00 0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 9 1 -0.08 0.00 0.19 0.00 -0.02 -0.02 0.06 0.26 -0.39 10 1 -0.05 0.09 0.04 -0.02 -0.16 0.09 0.01 -0.08 0.00 11 1 -0.01 -0.03 -0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 12 1 -0.01 0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 13 1 -0.11 -0.14 0.01 0.09 0.16 -0.09 -0.05 -0.05 0.14 14 1 0.11 0.00 -0.18 -0.06 -0.03 -0.02 0.24 -0.27 -0.33 15 1 0.11 -0.01 -0.18 0.05 -0.03 0.02 -0.24 -0.27 0.33 16 1 -0.05 -0.09 0.04 0.02 -0.16 -0.09 -0.01 -0.09 0.00 34 35 36 A A A Frequencies -- 2708.6904 2711.7195 2735.7977 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8808 IR Inten -- 26.4546 9.9905 86.9661 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.06 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 4 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 -0.01 0.00 5 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 6 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 7 1 -0.18 0.16 0.53 -0.16 0.16 0.49 0.01 -0.01 -0.03 8 1 0.00 -0.02 -0.02 -0.01 0.07 0.10 0.06 -0.27 -0.39 9 1 0.00 0.02 -0.02 0.02 0.07 -0.10 0.06 0.27 -0.39 10 1 0.05 -0.35 0.01 -0.05 0.37 -0.01 -0.01 0.06 0.00 11 1 0.09 0.08 -0.11 -0.11 -0.10 0.14 -0.02 -0.02 0.02 12 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 -0.02 0.02 0.02 13 1 -0.18 -0.16 0.53 0.17 0.16 -0.49 0.01 0.01 -0.03 14 1 0.03 -0.03 -0.04 0.06 -0.07 -0.09 0.24 -0.29 -0.34 15 1 0.03 0.03 -0.04 -0.06 -0.07 0.09 0.24 0.29 -0.34 16 1 0.05 0.36 0.01 0.05 0.37 0.01 -0.01 -0.06 0.00 37 38 39 A A A Frequencies -- 2752.0517 2758.4278 2762.5713 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7881 4.7206 4.7287 IR Inten -- 65.8637 90.8495 28.3150 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 2 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 3 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 4 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 5 6 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 6 6 0.03 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 7 1 -0.04 0.03 0.11 -0.02 0.04 0.07 0.10 -0.13 -0.32 8 1 -0.01 0.02 0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 9 1 0.01 0.02 -0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 10 1 -0.02 0.16 -0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 11 1 0.37 0.32 -0.46 0.16 0.14 -0.20 -0.02 -0.01 0.02 12 1 -0.37 0.32 0.47 0.16 -0.14 -0.20 0.02 -0.01 -0.02 13 1 0.04 0.03 -0.11 -0.02 -0.03 0.07 -0.10 -0.13 0.32 14 1 -0.01 0.01 0.02 0.19 -0.19 -0.28 0.11 -0.12 -0.16 15 1 0.01 0.01 -0.02 0.19 0.19 -0.28 -0.11 -0.11 0.16 16 1 0.02 0.16 0.01 -0.04 -0.28 -0.03 0.06 0.50 0.05 40 41 42 A A A Frequencies -- 2763.7313 2771.6561 2774.1321 Red. masses -- 1.0705 1.0499 1.0525 Frc consts -- 4.8178 4.7521 4.7722 IR Inten -- 118.0340 24.7487 140.7809 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 0.03 -0.02 -0.01 -0.01 0.01 2 6 0.00 0.01 0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 3 6 0.00 -0.01 0.01 0.01 -0.02 0.00 0.01 -0.04 0.00 4 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 0.01 -0.01 -0.01 5 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 0.06 -0.07 -0.19 8 1 0.03 -0.10 -0.17 0.04 -0.12 -0.20 -0.07 0.22 0.37 9 1 0.03 0.10 -0.16 0.04 0.12 -0.20 0.07 0.22 -0.37 10 1 0.01 -0.10 0.01 -0.06 0.51 -0.05 -0.03 0.26 -0.03 11 1 0.34 0.29 -0.42 0.04 0.03 -0.04 -0.04 -0.03 0.05 12 1 0.33 -0.29 -0.42 0.04 -0.03 -0.04 0.04 -0.03 -0.05 13 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 -0.06 -0.07 0.19 14 1 -0.07 0.07 0.11 -0.12 0.13 0.18 -0.21 0.22 0.31 15 1 -0.07 -0.07 0.11 -0.12 -0.13 0.18 0.21 0.22 -0.31 16 1 0.01 0.10 0.01 -0.06 -0.51 -0.05 0.03 0.26 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.26188 466.79271 734.95528 X 0.99964 0.00041 -0.02685 Y -0.00041 1.00000 0.00003 Z 0.02685 -0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21112 0.18555 0.11785 Rotational constants (GHZ): 4.39900 3.86626 2.45558 1 imaginary frequencies ignored. Zero-point vibrational energy 339293.9 (Joules/Mol) 81.09319 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.78 288.50 391.75 510.82 585.42 (Kelvin) 672.54 852.36 952.48 1025.82 1146.44 1241.93 1291.91 1329.73 1333.75 1373.61 1400.69 1490.01 1507.61 1571.54 1572.09 1629.30 1692.65 1795.38 1867.64 1879.22 1905.17 1911.03 1998.04 2077.50 2310.51 2316.08 3891.42 3897.20 3901.55 3936.20 3959.58 3968.76 3974.72 3976.39 3987.79 3991.35 Zero-point correction= 0.129230 (Hartree/Particle) Thermal correction to Energy= 0.135648 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242090 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 18.815 11.934 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129127D-45 -45.888982 -105.663286 Total V=0 0.357002D+14 13.552670 31.206176 Vib (Bot) 0.328966D-58 -58.482849 -134.661736 Vib (Bot) 1 0.139927D+01 0.145902 0.335952 Vib (Bot) 2 0.994213D+00 -0.002521 -0.005804 Vib (Bot) 3 0.708952D+00 -0.149383 -0.343968 Vib (Bot) 4 0.517952D+00 -0.285711 -0.657874 Vib (Bot) 5 0.435831D+00 -0.360682 -0.830500 Vib (Bot) 6 0.361622D+00 -0.441745 -1.017155 Vib (Bot) 7 0.254015D+00 -0.595140 -1.370360 Vib (V=0) 0.909501D+01 0.958803 2.207726 Vib (V=0) 1 0.198592D+01 0.297962 0.686083 Vib (V=0) 2 0.161286D+01 0.207597 0.478010 Vib (V=0) 3 0.136753D+01 0.135938 0.313008 Vib (V=0) 4 0.121991D+01 0.086329 0.198779 Vib (V=0) 5 0.116329D+01 0.065687 0.151249 Vib (V=0) 6 0.111707D+01 0.048079 0.110706 Vib (V=0) 7 0.106082D+01 0.025643 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134298D+06 5.128069 11.807816 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019676 -0.000014525 0.000002634 2 6 -0.000008946 0.000005458 0.000041613 3 6 -0.000007270 0.000019785 0.000008454 4 6 0.000031322 -0.000031750 -0.000006166 5 6 -0.000015959 0.000059645 0.000040687 6 6 -0.000016764 -0.000008988 -0.000042043 7 1 -0.000007619 -0.000007867 -0.000014148 8 1 -0.000014419 0.000003522 -0.000004848 9 1 -0.000005579 0.000003029 -0.000001795 10 1 -0.000007590 0.000010337 0.000006703 11 1 0.000017787 -0.000022610 -0.000020317 12 1 0.000003549 0.000003795 0.000009302 13 1 -0.000002905 -0.000005382 -0.000007573 14 1 0.000013842 -0.000016481 -0.000008360 15 1 0.000002752 0.000007054 -0.000004356 16 1 -0.000001876 -0.000005020 0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059645 RMS 0.000017964 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035833 RMS 0.000011274 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 --- -0.43078 0.00306 0.01095 0.01112 0.01795 Eigenvalues --- 0.02012 0.02663 0.02920 0.03337 0.03570 Eigenvalues --- 0.04012 0.04125 0.04225 0.04965 0.05824 Eigenvalues --- 0.07334 0.07604 0.08611 0.09278 0.10522 Eigenvalues --- 0.11051 0.11278 0.11529 0.12837 0.14567 Eigenvalues --- 0.22771 0.24309 0.25895 0.25983 0.26373 Eigenvalues --- 0.26601 0.26968 0.27405 0.27521 0.27832 Eigenvalues --- 0.28859 0.29565 0.42544 0.57632 0.64850 Eigenvalues --- 0.76648 0.94466 Eigenvectors required to have negative eigenvalues: R1 R5 R10 R13 A1 1 -0.47249 0.30746 0.26634 -0.25728 -0.24036 A22 A3 D10 D24 R2 1 -0.21654 0.20828 -0.20659 0.19672 0.16720 Angle between quadratic step and forces= 61.47 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032717 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99618 -0.00004 0.00000 0.00009 0.00009 3.99626 R2 2.60739 0.00001 0.00000 -0.00001 -0.00001 2.60738 R3 2.05141 -0.00001 0.00000 0.00000 0.00000 2.05141 R4 2.04457 0.00000 0.00000 -0.00004 -0.00004 2.04454 R5 2.61120 0.00000 0.00000 -0.00005 -0.00005 2.61114 R6 2.04717 0.00000 0.00000 0.00003 0.00003 2.04720 R7 2.04623 0.00000 0.00000 -0.00004 -0.00004 2.04619 R8 2.04717 0.00000 0.00000 0.00002 0.00002 2.04720 R9 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R10 2.60737 0.00002 0.00000 0.00001 0.00001 2.60738 R11 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R12 2.05144 -0.00001 0.00000 -0.00003 -0.00003 2.05141 R13 2.66659 -0.00003 0.00000 0.00002 0.00002 2.66661 R14 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R15 2.05921 0.00000 0.00000 -0.00003 -0.00003 2.05918 A1 1.74409 -0.00001 0.00000 -0.00008 -0.00008 1.74401 A2 1.52562 -0.00001 0.00000 -0.00025 -0.00025 1.52537 A3 1.78133 0.00001 0.00000 0.00001 0.00001 1.78134 A4 2.12530 0.00000 0.00000 -0.00009 -0.00009 2.12521 A5 2.11101 0.00000 0.00000 0.00011 0.00011 2.11113 A6 1.97852 0.00000 0.00000 0.00009 0.00009 1.97862 A7 1.91784 0.00001 0.00000 0.00006 0.00006 1.91790 A8 1.57229 -0.00001 0.00000 -0.00020 -0.00020 1.57209 A9 1.56403 0.00000 0.00000 -0.00003 -0.00003 1.56401 A10 2.10593 0.00000 0.00000 -0.00019 -0.00019 2.10574 A11 2.10993 0.00000 0.00000 0.00020 0.00020 2.11013 A12 1.99319 0.00000 0.00000 0.00006 0.00006 1.99325 A13 2.10572 0.00001 0.00000 0.00002 0.00002 2.10574 A14 2.11013 -0.00001 0.00000 0.00000 0.00000 2.11013 A15 1.99330 0.00000 0.00000 -0.00005 -0.00005 1.99325 A16 2.11120 -0.00001 0.00000 -0.00007 -0.00007 2.11113 A17 2.12512 0.00001 0.00000 0.00008 0.00008 2.12521 A18 1.97869 0.00000 0.00000 -0.00007 -0.00007 1.97862 A19 2.10684 -0.00001 0.00000 0.00001 0.00001 2.10684 A20 2.09694 0.00000 0.00000 -0.00008 -0.00008 2.09686 A21 2.06551 0.00001 0.00000 -0.00005 -0.00005 2.06545 A22 2.10697 -0.00003 0.00000 -0.00013 -0.00013 2.10684 A23 2.09683 0.00001 0.00000 0.00002 0.00002 2.09686 A24 2.06530 0.00002 0.00000 0.00015 0.00015 2.06545 D1 -0.90851 0.00000 0.00000 -0.00031 -0.00031 -0.90882 D2 1.23608 -0.00001 0.00000 -0.00059 -0.00059 1.23549 D3 -3.05392 -0.00001 0.00000 -0.00052 -0.00052 -3.05445 D4 1.21754 0.00000 0.00000 -0.00045 -0.00045 1.21709 D5 -2.92106 -0.00001 0.00000 -0.00073 -0.00073 -2.92179 D6 -0.92787 -0.00001 0.00000 -0.00067 -0.00067 -0.92854 D7 -3.08744 0.00000 0.00000 -0.00041 -0.00041 -3.08785 D8 -0.94285 -0.00001 0.00000 -0.00068 -0.00068 -0.94354 D9 1.05033 -0.00001 0.00000 -0.00062 -0.00062 1.04971 D10 1.04054 -0.00002 0.00000 0.00015 0.00015 1.04069 D11 -1.91857 -0.00002 0.00000 -0.00014 -0.00014 -1.91871 D12 -0.58477 0.00000 0.00000 0.00052 0.00052 -0.58425 D13 2.73930 0.00001 0.00000 0.00023 0.00023 2.73953 D14 2.97144 -0.00001 0.00000 0.00015 0.00015 2.97159 D15 0.01233 -0.00001 0.00000 -0.00014 -0.00014 0.01219 D16 1.78866 -0.00001 0.00000 -0.00019 -0.00019 1.78847 D17 -1.78012 -0.00002 0.00000 -0.00030 -0.00030 -1.78043 D18 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D19 2.71428 -0.00001 0.00000 0.00001 0.00001 2.71429 D20 -2.71421 0.00000 0.00000 -0.00008 -0.00008 -2.71429 D21 0.00020 -0.00001 0.00000 -0.00020 -0.00020 0.00000 D22 -2.97136 0.00000 0.00000 -0.00023 -0.00023 -2.97159 D23 -0.01113 -0.00003 0.00000 -0.00106 -0.00106 -0.01219 D24 0.58429 0.00001 0.00000 -0.00004 -0.00004 0.58425 D25 -2.73865 -0.00002 0.00000 -0.00088 -0.00088 -2.73953 D26 0.00010 -0.00001 0.00000 -0.00010 -0.00010 0.00000 D27 2.96245 -0.00002 0.00000 0.00017 0.00017 2.96261 D28 -2.96333 0.00001 0.00000 0.00072 0.00072 -2.96261 D29 -0.00099 0.00001 0.00000 0.00099 0.00099 0.00000 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001019 0.001800 YES RMS Displacement 0.000327 0.001200 YES Predicted change in Energy=-6.002912D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1147 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0856 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0819 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3818 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0833 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0828 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0833 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0828 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3798 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0819 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0856 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4111 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0897 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.9289 -DE/DX = 0.0 ! ! A2 A(2,1,7) 87.4117 -DE/DX = 0.0 ! ! A3 A(2,1,16) 102.0628 -DE/DX = 0.0 ! ! A4 A(6,1,7) 121.7706 -DE/DX = 0.0 ! ! A5 A(6,1,16) 120.9521 -DE/DX = 0.0 ! ! A6 A(7,1,16) 113.361 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.8843 -DE/DX = 0.0 ! ! A8 A(1,2,8) 90.0855 -DE/DX = 0.0 ! ! A9 A(1,2,15) 89.6125 -DE/DX = 0.0 ! ! A10 A(3,2,8) 120.6606 -DE/DX = 0.0 ! ! A11 A(3,2,15) 120.8902 -DE/DX = 0.0 ! ! A12 A(8,2,15) 114.2012 -DE/DX = 0.0 ! ! A13 A(2,3,9) 120.6487 -DE/DX = 0.0 ! ! A14 A(2,3,14) 120.9017 -DE/DX = 0.0 ! ! A15 A(9,3,14) 114.2078 -DE/DX = 0.0 ! ! A16 A(5,4,10) 120.9626 -DE/DX = 0.0 ! ! A17 A(5,4,13) 121.7606 -DE/DX = 0.0 ! ! A18 A(10,4,13) 113.3706 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7128 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.1456 -DE/DX = 0.0 ! ! A21 A(6,5,11) 118.3449 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7206 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.1396 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.3332 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -52.0539 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 70.8221 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -174.9767 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 69.7597 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -167.3643 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) -53.1631 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -176.8975 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) -54.0215 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) 60.1796 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 59.6187 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -109.9261 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -33.5047 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 156.9506 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) 170.251 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) 0.7062 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 102.4824 -DE/DX = 0.0 ! ! D17 D(1,2,3,14) -101.9936 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -0.0071 -DE/DX = 0.0 ! ! D19 D(8,2,3,14) 155.5168 -DE/DX = 0.0 ! ! D20 D(15,2,3,9) -155.5125 -DE/DX = 0.0 ! ! D21 D(15,2,3,14) 0.0114 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -170.2467 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -0.6375 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 33.4775 -DE/DX = 0.0 ! ! D25 D(13,4,5,11) -156.9133 -DE/DX = 0.0 ! ! D26 D(4,5,6,1) 0.006 -DE/DX = 0.0 ! ! D27 D(4,5,6,12) 169.7357 -DE/DX = 0.0 ! ! D28 D(11,5,6,1) -169.7864 -DE/DX = 0.0 ! ! D29 D(11,5,6,12) -0.0568 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-116|Freq|RPM6|ZDO|C6H10|SPK15|21-Jan-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||TS PM 6||0,1|C,0.8867985385,0.9892534576,0.6521537643|C,1.2038825874,-0.9047 911793,-0.2332534136|C,-0.0024676452,-1.5620612709,-0.3817314243|C,-1. 5756330097,-0.352689409,0.34939058|C,-1.3192656612,0.8139692516,-0.341 2038757|C,-0.087384665,1.4853107579,-0.189663594|H,0.6368513878,0.4641 698755,1.5688071604|H,1.6823788096,-0.4300431202,-1.0813256957|H,-0.48 84601473,-1.6126509592,-1.3485973368|H,-2.446440137,-0.9535639622,0.12 31297456|H,-1.9913917235,1.1390276474,-1.1349052249|H,0.1439966035,2.3 02003956,-0.872956403|H,-1.1798203904,-0.5259501885,1.3452739055|H,-0. 296742743,-2.3460798657,0.3046797787|H,1.8805349711,-1.160067394,0.572 6441114|H,1.8847645044,1.4071622329,0.6555955424||Version=EM64W-G09Rev D.01|State=1-A|HF=0.1128602|RMSD=4.332e-010|RMSF=1.796e-005|ZeroPoint= 0.1292302|Thermal=0.1356484|Dipole=0.0957878,-0.1876154,0.0523473|Dipo leDeriv=-0.2638104,-0.1219729,-0.0103502,-0.1661293,-0.1025586,0.04088 05,-0.0411458,0.01383,-0.2925245,-0.3461199,0.0392397,-0.0117419,0.197 0917,-0.263948,0.0688613,0.0490972,-0.053459,-0.3012783,-0.1786304,0.1 065259,-0.01764,-0.0767486,-0.4262595,0.0207624,0.0345746,-0.0642795,- 0.3062977,-0.2757808,-0.1582168,-0.0424548,-0.1171199,-0.0923939,0.030 1278,0.0014102,0.0332398,-0.29116,-0.1778277,-0.0271341,-0.0389503,0.2 051784,-0.2251132,-0.07319,0.0134484,0.0802475,-0.1798684,-0.1345869,0 .1565392,0.1081987,-0.0469653,-0.275952,-0.0270106,-0.071674,0.0534128 ,-0.172881,0.079414,-0.0144179,-0.0307953,-0.0364411,0.0853317,-0.0373 292,0.0502618,0.0327102,0.2018979,0.1476329,-0.0155161,-0.0332362,0.03 29412,0.1020567,-0.0295839,-0.1095812,0.0387263,0.1575005,0.1114273,0. 022722,0.0365374,-0.0039544,0.1134956,0.0062886,0.0166337,0.1146536,0. 1821868,0.211065,0.0492088,-0.0152734,0.0852855,0.141356,0.0042022,0.0 334331,0.0248655,0.1123425,0.175639,-0.0735475,0.0388923,-0.0641438,0. 1142939,-0.0043949,0.0658511,-0.0397824,0.1729157,0.0766442,0.0207038, -0.0334387,0.0021466,0.231153,-0.0289916,-0.0197544,-0.0682057,0.15498 41,0.0668256,-0.0216955,0.0201428,0.0046192,0.1074934,-0.003663,-0.080 234,-0.0384196,0.1923661,0.1149421,0.0217286,-0.0195767,-0.0184208,0.2 172347,-0.0024284,-0.0214462,-0.0887571,0.1198369,0.1688359,-0.0608112 ,0.0156254,-0.037641,0.1457875,0.0107635,0.0924308,-0.04043,0.1373771, 0.2243323,0.0766831,0.0340872,0.0403667,0.1279355,0.0246929,-0.0134073 ,0.0018727,0.1124633|Polar=65.4002955,1.8799318,64.4767599,5.9916158,- 3.4276079,33.6096191|HyperPolar=-18.554654,14.0123546,-18.9289955,41.7 698451,14.0311506,-4.2334293,19.4205619,-1.2105979,7.8560799,-0.681772 4|PG=C01 [X(C6H10)]|NImag=1||0.54561873,0.04995788,0.15657858,0.174365 42,-0.18763367,0.45707284,-0.03403571,0.04154247,0.00171068,0.60981331 ,-0.06438718,0.13194471,0.00955599,0.14751914,0.15115232,-0.02343599,0 .05301874,-0.00654978,0.04745804,-0.13734735,0.36448824,0.06001492,-0. 11827287,-0.00416767,-0.31612839,-0.03289161,0.01254461,0.37983134,-0. 01141710,0.00273571,-0.00451602,-0.18920264,-0.16862621,-0.02112766,0. 27560635,0.35904890,-0.01203829,0.01380928,-0.00104669,-0.05381485,-0. 03805730,-0.08051366,0.12305814,-0.06496740,0.38659859,-0.03161187,0.0 4079390,0.00043895,-0.03826865,-0.05312150,-0.01798727,0.07911890,-0.0 2525858,-0.01869807,0.29341895,0.04452749,-0.08746593,0.00417293,0.047 01117,0.09926223,0.03749021,-0.13942491,0.02100060,0.02572538,0.235101 09,0.43343186,-0.00467237,0.00093198,-0.00273269,0.00385006,0.00131221 ,0.00069567,-0.00718911,0.00193067,-0.00877053,0.05919314,-0.21075197, 0.43249474,-0.08816259,0.06368638,-0.02950244,-0.03089326,-0.06352143, -0.02713661,0.07155070,-0.00798011,-0.01346206,-0.10846488,0.01037223, 0.02458420,0.51147775,-0.04819129,0.08357522,-0.01100337,-0.02888317,- 0.08181931,-0.02919625,0.10907545,-0.03299245,-0.02012339,-0.12219545, -0.25910749,0.17557748,0.13461763,0.52156777,-0.01356060,-0.02786312,0 .00079882,0.01039056,0.02369452,0.00977836,-0.03332082,0.00605827,0.00 809222,0.05181944,0.15071482,-0.17116846,0.11458729,-0.20767429,0.3836 0881,-0.20499994,-0.01121433,-0.17013949,0.03441826,0.11563842,0.04148 994,-0.10735683,0.01748109,0.01873329,0.02993143,-0.12965879,0.0172315 1,-0.23454207,-0.04221316,-0.06380667,0.58910048,0.11086423,-0.1151391 5,0.10455377,0.00820728,-0.00957396,-0.00009863,-0.01027055,-0.0048349 9,0.00321642,-0.02515847,-0.04432043,0.00938459,-0.13719485,-0.1223873 2,-0.02476557,0.07490931,0.43324706,-0.15083512,0.04405094,-0.21855150 ,0.01863731,0.05206388,0.02180418,-0.04927134,0.00626296,0.00923608,0. 03393030,-0.03366030,0.01060489,0.01163766,0.02802553,-0.08186089,0.16 228947,-0.19416796,0.39426420,-0.04238734,-0.02732325,0.03750588,0.001 12308,0.00647129,0.00479235,-0.00310337,0.00002787,0.00037795,-0.00086 994,-0.00301728,-0.00179719,0.00109533,0.00248302,-0.00093063,0.000280 42,0.01186261,-0.02053184,0.05258596,-0.03047749,-0.06071826,0.0726102 4,-0.00138884,-0.01707340,-0.01215505,0.01121474,-0.00214627,-0.002699 11,-0.00544249,0.00887504,-0.00105822,-0.00647141,-0.00982155,0.001181 77,0.01800277,-0.00578226,0.02438142,0.02254588,0.08592517,0.03107835, 0.08957607,-0.16901772,0.00003349,-0.01760765,-0.01295484,0.00792910,- 0.00132932,-0.00198827,-0.00397503,0.00581216,-0.00056226,-0.00525463, -0.00604670,0.00002951,0.00314543,0.01829251,-0.02029808,-0.03510483,- 0.09675950,0.20422004,-0.00349274,0.00779286,0.00504447,-0.07367624,-0 .04094419,0.06100956,-0.01698168,-0.02173220,0.01957087,-0.00223811,0. 00313595,-0.00000854,-0.00199228,-0.00293394,0.00079485,0.00268005,0.0 0132911,0.00228757,0.00005231,-0.00025348,-0.00000857,0.09126210,0.007 56420,-0.01377990,-0.00744349,-0.02883031,-0.05538795,0.07004939,-0.02 902833,-0.00788146,0.01272612,0.00410346,-0.00749054,-0.00025307,0.004 93426,0.00535295,-0.00156851,-0.00608224,-0.00145738,-0.00464145,-0.00 018702,0.00039748,0.00043778,0.05191357,0.07910922,0.00650076,-0.01193 375,-0.00700120,0.06784623,0.07539659,-0.15063974,0.00120447,0.0049081 9,0.00242034,0.00206646,-0.00375538,0.00011320,0.00242992,0.00378199,- 0.00126930,-0.00386114,-0.00111207,-0.00238911,-0.00000799,0.00041495, -0.00005369,-0.07821887,-0.07905471,0.17609432,-0.00304877,0.00504750, 0.00014046,-0.02733893,-0.01573708,-0.02869040,-0.05880224,-0.00585798 ,-0.07527497,-0.00590955,0.00946325,0.00482318,-0.00347206,-0.00354885 ,0.00213962,0.00463210,0.00082024,0.00212465,0.00015093,-0.00048471,-0 .00033517,-0.00102586,0.00147229,0.00059581,0.09104535,0.00323759,-0.0 0667988,-0.00022360,-0.00820308,0.00981290,-0.01030950,-0.01739001,-0. 03447499,-0.00376795,0.00870041,-0.01152284,-0.00726260,0.00497865,0.0 0373371,-0.00295090,-0.00603008,-0.00054377,-0.00263526,-0.00024255,0. 00063117,0.00039188,0.00049685,-0.00193502,-0.00133733,0.01306986,0.03 685429,0.00181588,-0.00360173,0.00011253,-0.01140318,-0.00052368,-0.00 492056,-0.08468955,-0.00437094,-0.18643375,0.00777762,-0.01086346,-0.0 0683589,0.00333024,0.00261490,-0.00143015,-0.00401683,0.00028687,-0.00 199767,-0.00014275,0.00038559,0.00021280,0.00057775,-0.00122715,0.0004 9096,0.09422388,0.01010718,0.21857336,0.00024871,-0.00088528,0.0002288 0,0.00033470,0.00147888,0.00064262,-0.00969541,0.00078650,0.00072151,- 0.15791105,-0.08601833,-0.03246329,-0.00674656,-0.01512108,0.00241709, 0.00089309,-0.00254737,-0.00302182,0.00003771,0.00006799,-0.00010941,- 0.00004833,-0.00013135,0.00003530,-0.00050238,0.00014803,0.00061113,0. 18325241,0.00037951,0.00111219,-0.00000515,-0.00030335,-0.00159576,-0. 00073224,0.00411273,0.00054790,0.00003925,-0.08292744,-0.09189297,-0.0 2263107,-0.02766707,-0.02583695,0.00193640,-0.00093620,-0.00078786,0.0 0457322,0.00009089,0.00012908,-0.00022111,-0.00000668,0.00017438,0.000 00835,0.00044678,0.00019125,0.00005675,0.10822098,0.11507264,-0.000056 09,0.00081340,0.00008395,-0.00047892,-0.00127388,-0.00066391,0.0035386 8,0.00026564,0.00034183,-0.03431833,-0.02315230,-0.04465142,0.00974265 ,0.01106640,0.00365546,-0.00035454,0.00246728,0.00196541,0.00017468,0. 00017471,-0.00015476,0.00003963,0.00016959,-0.00002486,0.00077743,-0.0 0016364,-0.00001310,0.03925739,0.01821736,0.04682093,-0.00041596,-0.00 416945,-0.00089999,0.00131142,0.00176873,0.00085294,-0.00232997,0.0002 1664,0.00035484,0.00513381,-0.00026939,-0.00218873,-0.10261668,0.03798 448,-0.08209722,-0.03276569,-0.00188801,-0.02417819,-0.00008175,0.0000 9661,0.00007636,-0.00003324,-0.00017810,0.00003416,0.00009390,-0.00002 517,-0.00000782,-0.00010402,0.00060505,0.00116288,0.13113692,-0.003725 75,0.00274805,0.00133107,-0.00122920,-0.00212378,-0.00094224,0.0027667 2,-0.00058032,-0.00054019,0.01048826,-0.01244858,0.02766212,0.03362413 ,-0.05664571,0.03745886,-0.00754050,0.00555094,-0.00658021,0.00027157, -0.00029223,0.00002643,0.00000009,0.00017639,0.00001463,-0.00002396,0. 00005362,0.00011215,0.00087679,-0.00114823,-0.00018496,-0.03236005,0.0 6492962,-0.00271299,0.00363043,0.00168371,-0.00086750,-0.00279647,-0.0 0109242,0.00380744,-0.00051645,-0.00102792,-0.01167808,0.02396369,-0.0 1823487,-0.08398654,0.03281693,-0.13348311,-0.01168953,0.00072076,-0.0 0281029,0.00025472,-0.00030931,-0.00011337,-0.00011522,0.00007683,0.00 029663,-0.00006211,0.00012232,0.00028099,0.00131776,-0.00065691,-0.000 56821,0.10798183,-0.05992078,0.15439690,0.00330592,0.01280723,-0.01687 808,0.00046666,0.00169549,0.00073309,-0.00149273,0.00027787,0.00029593 ,-0.00117958,-0.00350396,-0.00156448,-0.01382589,-0.02525216,0.0138287 1,-0.04619111,-0.02686207,0.02619858,-0.00124232,-0.00071246,-0.002009 64,0.00008093,-0.00000047,-0.00012968,0.00005180,-0.00006063,-0.000084 07,0.00003785,-0.00051051,0.00014579,-0.00067363,-0.00032120,0.0005830 7,0.06067550,0.00257493,-0.00906715,0.01881269,-0.00114553,-0.00274068 ,-0.00100434,0.00303989,0.00021907,-0.00053451,-0.00332324,0.00356469, 0.00107069,-0.01965357,-0.01940101,0.01137659,-0.02326486,-0.13958919, 0.08568351,0.00017500,0.00228126,0.00226419,0.00000567,0.00008736,0.00 005064,-0.00020788,0.00010214,-0.00008099,0.00006768,-0.00025984,0.000 02717,-0.00006081,-0.00018101,-0.00075552,0.04117495,0.16581556,-0.009 70500,0.02676795,-0.01978668,-0.00143701,-0.00338127,-0.00166927,0.003 08607,-0.00063932,-0.00063300,-0.00252705,0.00386489,0.00163518,0.0014 9984,0.00376793,0.00319024,0.03153265,0.08400797,-0.10695408,-0.001795 32,0.00377984,0.00075486,-0.00010867,0.00010123,0.00026068,-0.00007229 ,0.00010903,0.00028619,0.00018177,-0.00012301,-0.00011052,0.00020564,- 0.00099190,-0.00006300,-0.02073662,-0.11629335,0.12397350,0.00235522,- 0.00871943,0.00151343,0.00267954,0.00848076,0.00387711,-0.01387549,0.0 0622550,0.00823725,-0.05271318,-0.00346375,-0.05995222,0.01332027,0.01 097243,-0.00213053,-0.00958086,-0.00038495,-0.00238771,0.00055808,0.00 127966,-0.00008271,0.00024190,-0.00054949,-0.00030340,0.00022610,-0.00 029191,-0.00032535,-0.00887948,-0.00204779,-0.01951901,0.00159042,-0.0 0242543,-0.00234528,-0.00007966,0.00008085,0.00014161,0.06358031,-0.00 483938,0.00514293,0.00060478,-0.00296427,-0.00698622,-0.00292597,0.013 36957,-0.00471240,-0.00745848,0.00345620,-0.02615988,0.02436585,0.0014 1159,-0.01919056,0.03150245,0.00745202,-0.00062751,0.00281615,0.000226 95,-0.00024148,-0.00087202,-0.00029187,0.00054227,0.00031591,-0.000222 43,0.00030587,0.00023415,-0.00760460,0.00419602,-0.00856563,-0.0018196 2,-0.00058277,0.00315573,0.00033274,-0.00026900,-0.00034240,-0.0087985 8,0.04851438,-0.00275701,0.00556592,-0.00005425,-0.00253884,-0.0063865 1,-0.00293575,0.01618265,-0.00784021,-0.01032344,-0.07021421,0.0380070 0,-0.19323978,-0.01066022,0.00979480,-0.01993023,0.00690314,0.00094067 ,0.00150576,0.00092907,-0.00019160,-0.00006497,-0.00017836,0.00043404, 0.00021132,-0.00033730,0.00023445,-0.00013580,-0.00975477,-0.00048069, -0.00694089,-0.00087552,0.00237200,0.00078476,-0.00002201,-0.00005131, -0.00013986,0.07325267,-0.04230327,0.23064130,-0.00318704,0.00506840,0 .00009469,-0.02036198,-0.03248006,0.01298515,-0.03526606,-0.03690614,0 .02759251,-0.00699231,0.01246283,0.00017088,-0.00346772,-0.00455701,0. 00168396,0.00497064,0.00112905,0.00219690,0.00014334,-0.00051551,-0.00 033079,-0.00128783,-0.00346332,-0.00111933,0.00502383,0.00420975,-0.00 681849,-0.00070323,0.00075949,0.00004672,0.00011055,-0.00014478,-0.000 24656,0.00005906,-0.00024358,-0.00011234,0.00026987,0.00054471,-0.0000 1946,0.06157042,0.00340784,-0.00672275,-0.00003759,-0.01269017,-0.0077 2148,0.01529947,-0.05148908,-0.13121440,0.09000699,0.01179864,-0.01873 911,0.00014852,0.00478188,0.00571910,-0.00210719,-0.00671858,-0.000622 37,-0.00308008,-0.00025007,0.00055847,0.00039465,-0.00242920,0.0021464 7,0.00097791,-0.00067138,0.00128757,0.00591074,0.00060858,0.00003119,0 .00012435,-0.00010117,0.00017551,0.00035238,-0.00011263,0.00008911,0.0 0027780,0.00019286,-0.00047740,-0.00050249,0.05307902,0.15726514,0.001 97664,-0.00362493,-0.00036939,0.00706814,0.00902776,0.00492027,0.02527 370,0.08760912,-0.11243069,0.00271960,-0.00428609,0.00106171,0.0018533 6,0.00278989,-0.00114921,-0.00295168,-0.00115919,-0.00129115,-0.000145 76,0.00017262,0.00031629,-0.00101075,0.00174728,0.00056850,0.00175187, 0.01611262,-0.01865741,-0.00011787,-0.00016822,0.00002495,-0.00008819, 0.00011949,0.00015695,-0.00002845,0.00026100,-0.00001056,0.00036661,-0 .00068965,0.00044202,-0.03696134,-0.10648021,0.12587656,-0.00460427,0. 01093022,-0.00016403,-0.10976893,0.02131954,-0.08857524,-0.02467243,-0 .00251960,-0.02592714,-0.00220071,0.00323559,-0.00003217,-0.00227450,- 0.00301781,0.00093385,0.00350126,0.00038770,0.00181962,-0.00006958,0.0 0040386,0.00038114,0.00608733,-0.00167322,0.00321477,-0.00120513,-0.00 252170,-0.00083557,-0.00005038,0.00000391,0.00003750,-0.00000787,-0.00 003635,-0.00017897,0.00009037,-0.00006629,-0.00018688,0.00014369,-0.00 023435,-0.00021553,-0.00099006,0.00066410,0.00037108,0.13561120,0.0104 9615,-0.02096584,-0.00034522,0.03533907,-0.03012547,0.04239971,-0.0224 1846,0.00457191,-0.00680676,0.00399527,-0.00768362,-0.00010015,0.00552 790,0.00594037,-0.00177416,-0.00783074,-0.00053189,-0.00404953,0.00067 252,-0.00019174,-0.00020165,0.00413162,0.00038341,0.01189885,-0.003398 13,0.00210747,0.00100758,-0.00008041,0.00016740,0.00012919,-0.00017568 ,0.00018687,0.00023780,-0.00016852,0.00018764,0.00037788,-0.00055424,0 .00054511,0.00041979,0.00122948,-0.00180468,-0.00156660,-0.02676969,0. 04831169,0.00219627,-0.00491833,0.00092050,-0.08382796,0.04034196,-0.1 3902245,-0.01950537,-0.00147013,-0.00307576,0.00208741,-0.00385431,-0. 00038682,0.00295845,0.00203703,-0.00060914,-0.00329325,0.00012597,-0.0 0187075,0.00036133,-0.00068644,0.00049603,-0.00945025,0.00921559,-0.01 881844,-0.00163999,0.00151578,0.00052505,-0.00012398,0.00014177,0.0001 8829,-0.00022435,0.00018393,-0.00004198,-0.00008456,0.00013239,0.00016 499,-0.00015947,0.00019956,0.00032880,0.00099985,-0.00129454,0.0003741 5,0.10942485,-0.04153871,0.16078489,-0.19559315,-0.06704662,0.00070857 ,0.00032648,-0.00128397,-0.00055741,-0.00081781,0.00025358,0.00027486, 0.00076170,0.00003886,0.00001596,-0.00098173,0.00078811,-0.00275019,-0 .03497915,-0.00520566,-0.01089906,-0.00827305,-0.00786337,0.00456825,0 .00037254,0.00013533,-0.00028788,0.00008119,-0.00007639,-0.00001368,-0 .00016358,-0.00022084,-0.00019737,-0.00034845,-0.00021986,-0.00006139, -0.00008297,0.00084708,0.00003304,0.00016235,-0.00001721,0.00030582,0. 00010865,-0.00007065,-0.00007666,0.00041043,0.00000374,0.00028079,0.23 901626,-0.06997769,-0.06328774,-0.00043421,-0.00478150,-0.00840657,-0. 00242266,0.00200932,-0.00066267,-0.00057113,-0.00101380,0.00070684,-0. 00032699,-0.00145482,0.00130420,0.00478198,0.00801739,0.00740031,0.000 96140,-0.01380641,-0.00253288,0.00584151,-0.00021483,-0.00043653,-0.00 057351,-0.00016833,0.00007794,-0.00004691,0.00013214,-0.00009990,-0.00 011449,0.00037620,0.00018141,-0.00012080,0.00121657,-0.00083943,-0.001 28335,0.00000549,-0.00000115,-0.00001386,-0.00017205,0.00002979,0.0001 3527,-0.00010593,-0.00109877,-0.00013171,0.07993734,0.06766574,0.00183 777,0.00141608,-0.03556169,-0.00262730,-0.00402120,-0.00072505,0.00152 155,-0.00025784,-0.00044561,-0.00063771,0.00057725,-0.00002183,-0.0026 2615,0.00176507,0.00174743,-0.02120473,-0.00269296,-0.00135511,0.01606 015,0.01075590,-0.00082220,-0.00022635,-0.00077118,-0.00026009,-0.0001 6269,0.00005746,-0.00005771,0.00017655,0.00004597,0.00004748,-0.000107 87,-0.00012060,-0.00016589,-0.00024750,-0.00095953,-0.00090005,-0.0001 8087,-0.00003807,-0.00014948,-0.00016328,0.00001040,0.00016693,-0.0000 6762,-0.00008662,0.00004258,0.00865619,-0.00567929,0.03846117||-0.0000 1968,0.00001453,-0.00000263,0.00000895,-0.00000546,-0.00004161,0.00000 727,-0.00001979,-0.00000845,-0.00003132,0.00003175,0.00000617,0.000015 96,-0.00005964,-0.00004069,0.00001676,0.00000899,0.00004204,0.00000762 ,0.00000787,0.00001415,0.00001442,-0.00000352,0.00000485,0.00000558,-0 .00000303,0.00000179,0.00000759,-0.00001034,-0.00000670,-0.00001779,0. 00002261,0.00002032,-0.00000355,-0.00000379,-0.00000930,0.00000290,0.0 0000538,0.00000757,-0.00001384,0.00001648,0.00000836,-0.00000275,-0.00 000705,0.00000436,0.00000188,0.00000502,-0.00000021|||@ GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 21 15:55:01 2018.