Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16472. 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 23-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\hrc115_daprod3.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.65795 -0.04744 0. C -2.14284 -0.04744 0. C -1.59091 1.36364 0. C -2.14057 2.16817 1.16066 C -3.6557 2.16883 1.16017 C -4.2085 0.75821 1.15888 H -0.47231 1.32965 0.06271 H -1.77029 -0.59308 0.90656 H -1.76755 -0.5973 -0.90191 H -4.03063 0.38559 -0.96539 H -1.76804 1.73333 2.12527 H -1.76455 3.22231 1.09867 H -4.03102 2.71826 2.06229 H -4.02755 2.71544 0.25385 H -5.32705 0.79327 1.09394 H -1.85953 1.86927 -0.96455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 estimate D2E/DX2 ! ! R2 R(1,6) 1.515 estimate D2E/DX2 ! ! R3 R(1,10) 1.1218 estimate D2E/DX2 ! ! R4 R(2,3) 1.5152 estimate D2E/DX2 ! ! R5 R(2,8) 1.1218 estimate D2E/DX2 ! ! R6 R(2,9) 1.121 estimate D2E/DX2 ! ! R7 R(3,4) 1.5154 estimate D2E/DX2 ! ! R8 R(3,7) 1.1209 estimate D2E/DX2 ! ! R9 R(3,16) 1.1217 estimate D2E/DX2 ! ! R10 R(4,5) 1.5151 estimate D2E/DX2 ! ! R11 R(4,11) 1.1218 estimate D2E/DX2 ! ! R12 R(4,12) 1.1209 estimate D2E/DX2 ! ! R13 R(5,6) 1.5151 estimate D2E/DX2 ! ! R14 R(5,13) 1.121 estimate D2E/DX2 ! ! R15 R(5,14) 1.1218 estimate D2E/DX2 ! ! R16 R(6,15) 1.121 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3094 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4042 estimate D2E/DX2 ! ! A3 A(6,1,10) 109.4074 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.3625 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.3968 estimate D2E/DX2 ! ! A6 A(1,2,9) 109.5595 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.3908 estimate D2E/DX2 ! ! A8 A(3,2,9) 109.5638 estimate D2E/DX2 ! ! A9 A(8,2,9) 107.4839 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.2413 estimate D2E/DX2 ! ! A11 A(2,3,7) 109.59 estimate D2E/DX2 ! ! A12 A(2,3,16) 109.4252 estimate D2E/DX2 ! ! A13 A(4,3,7) 109.586 estimate D2E/DX2 ! ! A14 A(4,3,16) 109.4158 estimate D2E/DX2 ! ! A15 A(7,3,16) 107.5042 estimate D2E/DX2 ! ! A16 A(3,4,5) 111.2657 estimate D2E/DX2 ! ! A17 A(3,4,11) 109.4111 estimate D2E/DX2 ! ! A18 A(3,4,12) 109.5868 estimate D2E/DX2 ! ! A19 A(5,4,11) 109.4233 estimate D2E/DX2 ! ! A20 A(5,4,12) 109.5746 estimate D2E/DX2 ! ! A21 A(11,4,12) 107.5 estimate D2E/DX2 ! ! A22 A(4,5,6) 111.3744 estimate D2E/DX2 ! ! A23 A(4,5,13) 109.5589 estimate D2E/DX2 ! ! A24 A(4,5,14) 109.3871 estimate D2E/DX2 ! ! A25 A(6,5,13) 109.5649 estimate D2E/DX2 ! ! A26 A(6,5,14) 109.3914 estimate D2E/DX2 ! ! A27 A(13,5,14) 107.4801 estimate D2E/DX2 ! ! A28 A(1,6,5) 111.2962 estimate D2E/DX2 ! ! A29 A(1,6,15) 109.5686 estimate D2E/DX2 ! ! A30 A(5,6,15) 109.5728 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.1928 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 65.8497 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -176.5618 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 65.8411 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -173.1163 estimate D2E/DX2 ! ! D6 D(10,1,2,9) -55.5279 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 55.0823 estimate D2E/DX2 ! ! D8 D(2,1,6,15) 176.4253 estimate D2E/DX2 ! ! D9 D(10,1,6,5) -65.9498 estimate D2E/DX2 ! ! D10 D(10,1,6,15) 55.3933 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 55.2571 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 176.5953 estimate D2E/DX2 ! ! D13 D(1,2,3,16) -65.7573 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -65.7889 estimate D2E/DX2 ! ! D15 D(8,2,3,7) 55.5492 estimate D2E/DX2 ! ! D16 D(8,2,3,16) 173.1966 estimate D2E/DX2 ! ! D17 D(9,2,3,4) 176.6237 estimate D2E/DX2 ! ! D18 D(9,2,3,7) -62.0382 estimate D2E/DX2 ! ! D19 D(9,2,3,16) 55.6092 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -55.2366 estimate D2E/DX2 ! ! D21 D(2,3,4,11) 65.7936 estimate D2E/DX2 ! ! D22 D(2,3,4,12) -176.5742 estimate D2E/DX2 ! ! D23 D(7,3,4,5) -176.5771 estimate D2E/DX2 ! ! D24 D(7,3,4,11) -55.5468 estimate D2E/DX2 ! ! D25 D(7,3,4,12) 62.0853 estimate D2E/DX2 ! ! D26 D(16,3,4,5) 65.7833 estimate D2E/DX2 ! ! D27 D(16,3,4,11) -173.1864 estimate D2E/DX2 ! ! D28 D(16,3,4,12) -55.5543 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 55.2381 estimate D2E/DX2 ! ! D30 D(3,4,5,13) 176.6158 estimate D2E/DX2 ! ! D31 D(3,4,5,14) -65.8064 estimate D2E/DX2 ! ! D32 D(11,4,5,6) -65.785 estimate D2E/DX2 ! ! D33 D(11,4,5,13) 55.5927 estimate D2E/DX2 ! ! D34 D(11,4,5,14) 173.1705 estimate D2E/DX2 ! ! D35 D(12,4,5,6) 176.5828 estimate D2E/DX2 ! ! D36 D(12,4,5,13) -62.0395 estimate D2E/DX2 ! ! D37 D(12,4,5,14) 55.5383 estimate D2E/DX2 ! ! D38 D(4,5,6,1) -55.1527 estimate D2E/DX2 ! ! D39 D(4,5,6,15) -176.4932 estimate D2E/DX2 ! ! D40 D(13,5,6,1) -176.5268 estimate D2E/DX2 ! ! D41 D(13,5,6,15) 62.1326 estimate D2E/DX2 ! ! D42 D(14,5,6,1) 65.8893 estimate D2E/DX2 ! ! D43 D(14,5,6,15) -55.4512 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.657946 -0.047442 0.000000 2 6 0 -2.142840 -0.047442 0.000000 3 6 0 -1.590909 1.363636 0.000000 4 6 0 -2.140572 2.168173 1.160661 5 6 0 -3.655697 2.168834 1.160172 6 6 0 -4.208497 0.758213 1.158876 7 1 0 -0.472310 1.329645 0.062714 8 1 0 -1.770291 -0.593076 0.906562 9 1 0 -1.767546 -0.597301 -0.901910 10 1 0 -4.030634 0.385587 -0.965385 11 1 0 -1.768037 1.733328 2.125272 12 1 0 -1.764549 3.222310 1.098666 13 1 0 -4.031017 2.718262 2.062286 14 1 0 -4.027552 2.715435 0.253849 15 1 0 -5.327045 0.793274 1.093938 16 1 0 -1.859527 1.869269 -0.964546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515106 0.000000 3 C 2.502755 1.515180 0.000000 4 C 2.925493 2.501217 1.515435 0.000000 5 C 2.501576 2.923459 2.501538 1.515125 0.000000 6 C 1.514985 2.501802 2.925970 2.502859 1.515071 7 H 3.471106 2.165865 1.120871 2.166037 3.470246 8 H 2.163981 1.121768 2.163967 2.797529 3.353688 9 H 2.165502 1.120996 2.165621 3.470042 3.933039 10 H 1.121775 2.164081 2.800144 3.357085 2.799739 11 H 3.355545 2.797928 2.164446 1.121761 2.164334 12 H 3.934882 3.470079 2.166076 1.120911 2.165649 13 H 3.470061 3.932856 3.470182 2.165481 1.120958 14 H 2.799024 3.354112 2.798040 2.163908 1.121816 15 H 2.165501 3.470254 3.934555 3.471082 2.165631 16 H 2.799722 2.164347 1.121681 2.164448 2.798284 6 7 8 9 10 6 C 0.000000 7 H 3.935378 0.000000 8 H 2.799016 2.468540 0.000000 9 H 3.470230 2.514211 1.808479 0.000000 10 H 2.164017 3.822290 3.093722 2.468130 0.000000 11 H 2.800110 2.469011 2.626293 3.820427 4.060531 12 H 3.471063 2.515007 3.820223 4.311814 4.176415 13 H 2.165512 4.311721 4.172714 4.990262 3.822063 14 H 2.163916 3.820562 4.058018 4.173443 2.629588 15 H 1.120980 4.991950 3.821986 4.311281 2.467327 16 H 3.355745 1.808543 3.093889 2.469079 2.629642 11 12 13 14 15 11 H 0.000000 12 H 1.808590 0.000000 13 H 2.468834 2.513863 0.000000 14 H 3.093892 2.468161 1.808443 0.000000 15 H 3.822812 4.311800 2.514551 2.467617 0.000000 16 H 3.094160 2.469126 3.820716 2.626940 4.173584 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 -0.242127 -1.502460 0.139399 2 6 0 -1.352947 -0.546498 -0.244999 3 6 0 -1.076996 0.853642 0.264146 4 6 0 0.270476 1.356031 -0.213837 5 6 0 1.381394 0.400444 0.171286 6 6 0 1.105679 -1.000181 -0.336326 7 1 0 -1.883441 1.547567 -0.088653 8 1 0 -1.454652 -0.523340 -1.361908 9 1 0 -2.325692 -0.913442 0.174226 10 1 0 -0.222833 -1.622290 1.254588 11 1 0 0.250047 1.474244 -1.329164 12 1 0 0.473512 2.365773 0.228475 13 1 0 2.354049 0.767095 -0.248304 14 1 0 1.483172 0.378497 1.288260 15 1 0 1.911537 -1.693754 0.018845 16 1 0 -1.098580 0.853779 1.385620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7356576 4.5031870 2.6188310 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5725572749 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) = 0.125620959399 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 1.0060 ********************************************************************** 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 -- -1.07840 -0.94519 -0.91467 -0.75925 -0.74432 Alpha occ. eigenvalues -- -0.66459 -0.58963 -0.54810 -0.52890 -0.50474 Alpha occ. eigenvalues -- -0.48520 -0.47522 -0.44907 -0.42539 -0.41447 Alpha occ. eigenvalues -- -0.39934 -0.29559 Alpha virt. eigenvalues -- -0.01369 0.14957 0.15633 0.16553 0.17215 Alpha virt. eigenvalues -- 0.17543 0.18840 0.20407 0.21016 0.21298 Alpha virt. eigenvalues -- 0.21740 0.22374 0.22563 0.22813 0.23251 Alpha virt. eigenvalues -- 0.23474 0.24205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.168151 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.290703 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.248835 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.258374 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.239633 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159214 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 0.870400 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852316 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.868426 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.832658 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857655 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873857 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 0.866249 0.000000 0.000000 0.000000 14 H 0.000000 0.858662 0.000000 0.000000 15 H 0.000000 0.000000 0.882774 0.000000 16 H 0.000000 0.000000 0.000000 0.872093 Mulliken charges: 1 1 C -0.168151 2 C -0.290703 3 C -0.248835 4 C -0.258374 5 C -0.239633 6 C -0.159214 7 H 0.129600 8 H 0.147684 9 H 0.131574 10 H 0.167342 11 H 0.142345 12 H 0.126143 13 H 0.133751 14 H 0.141338 15 H 0.117226 16 H 0.127907 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000810 2 C -0.011446 3 C 0.008673 4 C 0.010114 5 C 0.035457 6 C -0.041988 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1437 Y= 1.3328 Z= 1.2415 Tot= 1.8271 N-N= 1.465725572749D+02 E-N=-2.515286971802D+02 KE=-2.092103356945D+01 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 0.005818540 0.106959515 0.075467805 2 6 -0.009485289 -0.030872676 -0.002403353 3 6 0.012481425 0.008862531 -0.012311287 4 6 0.011624458 0.012712581 0.011552423 5 6 0.003144501 -0.011077196 0.039609681 6 6 -0.010691047 -0.023570159 -0.140440621 7 1 -0.006093016 0.000950445 -0.002671458 8 1 -0.001856547 0.000653256 -0.006630007 9 1 -0.001176317 0.000832439 0.007070643 10 1 -0.017678302 -0.044327866 0.009824132 11 1 -0.001299465 0.004276640 -0.004430185 12 1 -0.000531845 -0.005950681 0.002665402 13 1 0.001011114 -0.000775146 -0.005635732 14 1 -0.002974690 -0.006598230 0.005871707 15 1 0.013361133 -0.009648647 0.017968785 16 1 0.004345346 -0.002426806 0.004492064 ------------------------------------------------------------------- Cartesian Forces: Max 0.140440621 RMS 0.030444840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097019277 RMS 0.013686749 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00769 0.00783 0.00939 0.02063 0.02414 Eigenvalues --- 0.03545 0.03941 0.04552 0.04651 0.05067 Eigenvalues --- 0.05385 0.06013 0.06201 0.06928 0.08175 Eigenvalues --- 0.08179 0.08326 0.08482 0.09179 0.09189 Eigenvalues --- 0.11647 0.12213 0.12449 0.16360 0.16461 Eigenvalues --- 0.22385 0.29346 0.29415 0.29549 0.30833 Eigenvalues --- 0.30841 0.30842 0.31380 0.31384 0.31385 Eigenvalues --- 0.31386 0.31394 0.31463 0.31465 0.31467 Eigenvalues --- 0.31472 0.31476 RFO step: Lambda=-7.41965574D-02 EMin= 7.69071883D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.790 Iteration 1 RMS(Cart)= 0.05154533 RMS(Int)= 0.00682983 Iteration 2 RMS(Cart)= 0.00762918 RMS(Int)= 0.00226902 Iteration 3 RMS(Cart)= 0.00008525 RMS(Int)= 0.00226720 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00226720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 -0.00484 0.00000 -0.01343 -0.01229 2.85085 R2 2.86291 -0.09702 0.00000 -0.20545 -0.20443 2.65848 R3 2.11985 -0.01969 0.00000 -0.04008 -0.04008 2.07977 R4 2.86327 0.01743 0.00000 0.03413 0.03340 2.89667 R5 2.11983 -0.00629 0.00000 -0.01281 -0.01281 2.10703 R6 2.11838 -0.00649 0.00000 -0.01318 -0.01318 2.10519 R7 2.86376 0.01474 0.00000 0.03573 0.03480 2.89856 R8 2.11814 -0.00626 0.00000 -0.01271 -0.01271 2.10543 R9 2.11967 -0.00600 0.00000 -0.01220 -0.01220 2.10747 R10 2.86317 0.01284 0.00000 0.02996 0.02884 2.89201 R11 2.11982 -0.00590 0.00000 -0.01200 -0.01200 2.10782 R12 2.11821 -0.00592 0.00000 -0.01202 -0.01202 2.10619 R13 2.86307 -0.00950 0.00000 -0.01776 -0.01704 2.84603 R14 2.11830 -0.00525 0.00000 -0.01067 -0.01067 2.10763 R15 2.11992 -0.00697 0.00000 -0.01419 -0.01419 2.10573 R16 2.11834 -0.01467 0.00000 -0.02980 -0.02980 2.08854 A1 1.94271 0.01393 0.00000 0.04662 0.04481 1.98752 A2 1.90946 0.01391 0.00000 0.10083 0.09354 2.00301 A3 1.90952 0.00169 0.00000 0.04539 0.03539 1.94491 A4 1.94364 0.00014 0.00000 -0.00124 -0.00235 1.94129 A5 1.90933 0.00080 0.00000 0.00155 0.00231 1.91164 A6 1.91217 -0.00134 0.00000 -0.00178 -0.00240 1.90978 A7 1.90923 -0.00418 0.00000 -0.02450 -0.02409 1.88514 A8 1.91225 0.00638 0.00000 0.03622 0.03643 1.94868 A9 1.87595 -0.00188 0.00000 -0.01069 -0.01057 1.86538 A10 1.94153 -0.01788 0.00000 -0.04184 -0.04262 1.89891 A11 1.91271 0.00438 0.00000 0.00439 0.00534 1.91805 A12 1.90983 0.00667 0.00000 0.02067 0.02016 1.92999 A13 1.91264 0.00456 0.00000 0.00107 0.00031 1.91294 A14 1.90967 0.00705 0.00000 0.02681 0.02801 1.93767 A15 1.87630 -0.00428 0.00000 -0.00988 -0.01012 1.86618 A16 1.94195 -0.00779 0.00000 -0.00329 -0.00410 1.93785 A17 1.90958 -0.00120 0.00000 -0.01376 -0.01303 1.89656 A18 1.91265 0.00657 0.00000 0.01993 0.01962 1.93227 A19 1.90980 0.00319 0.00000 0.00004 -0.00087 1.90893 A20 1.91244 0.00198 0.00000 0.00522 0.00639 1.91882 A21 1.87623 -0.00257 0.00000 -0.00838 -0.00840 1.86782 A22 1.94385 0.00033 0.00000 0.01376 0.01201 1.95586 A23 1.91216 0.00040 0.00000 0.00952 0.00927 1.92143 A24 1.90917 0.00393 0.00000 0.00521 0.00578 1.91494 A25 1.91227 0.00558 0.00000 0.02302 0.02268 1.93495 A26 1.90924 -0.00917 0.00000 -0.04633 -0.04529 1.86395 A27 1.87588 -0.00114 0.00000 -0.00603 -0.00607 1.86981 A28 1.94248 0.02225 0.00000 0.07388 0.07011 2.01259 A29 1.91233 -0.00100 0.00000 0.04578 0.03461 1.94694 A30 1.91241 0.01128 0.00000 0.08549 0.07722 1.98963 D1 -0.96330 -0.00082 0.00000 0.01304 0.01050 -0.95279 D2 1.14929 -0.00543 0.00000 -0.01743 -0.01953 1.12977 D3 -3.08159 -0.00802 0.00000 -0.03050 -0.03235 -3.11394 D4 1.14914 0.01957 0.00000 0.16728 0.16900 1.31814 D5 -3.02145 0.01496 0.00000 0.13681 0.13896 -2.88249 D6 -0.96914 0.01237 0.00000 0.12374 0.12614 -0.84300 D7 0.96137 -0.00957 0.00000 -0.08120 -0.08190 0.87947 D8 3.07920 0.01848 0.00000 0.10533 0.10596 -3.09802 D9 -1.15104 -0.03711 0.00000 -0.26791 -0.26900 -1.42004 D10 0.96679 -0.00906 0.00000 -0.08138 -0.08114 0.88565 D11 0.96442 0.00115 0.00000 0.01886 0.01998 0.98440 D12 3.08217 -0.00186 0.00000 -0.00419 -0.00324 3.07893 D13 -1.14768 -0.00058 0.00000 -0.00147 -0.00035 -1.14803 D14 -1.14823 0.00285 0.00000 0.03409 0.03433 -1.11390 D15 0.96952 -0.00016 0.00000 0.01105 0.01111 0.98063 D16 3.02285 0.00112 0.00000 0.01376 0.01400 3.03685 D17 3.08266 0.00385 0.00000 0.04025 0.04060 3.12326 D18 -1.08277 0.00084 0.00000 0.01720 0.01738 -1.06539 D19 0.97056 0.00212 0.00000 0.01992 0.02027 0.99083 D20 -0.96406 -0.00105 0.00000 -0.00837 -0.00622 -0.97028 D21 1.14832 -0.00288 0.00000 -0.01961 -0.01841 1.12990 D22 -3.08180 -0.00287 0.00000 -0.02618 -0.02496 -3.10676 D23 -3.08185 0.00207 0.00000 0.01273 0.01388 -3.06797 D24 -0.96948 0.00024 0.00000 0.00150 0.00169 -0.96779 D25 1.08359 0.00025 0.00000 -0.00508 -0.00486 1.07873 D26 1.14814 0.00046 0.00000 0.00836 0.00935 1.15749 D27 -3.02267 -0.00137 0.00000 -0.00287 -0.00284 -3.02551 D28 -0.96960 -0.00136 0.00000 -0.00945 -0.00939 -0.97899 D29 0.96409 -0.01150 0.00000 -0.07076 -0.06997 0.89411 D30 3.08253 -0.00400 0.00000 -0.02636 -0.02632 3.05621 D31 -1.14854 -0.00285 0.00000 -0.02506 -0.02481 -1.17335 D32 -1.14816 -0.00709 0.00000 -0.05143 -0.05056 -1.19872 D33 0.97028 0.00041 0.00000 -0.00703 -0.00690 0.96337 D34 3.02240 0.00156 0.00000 -0.00573 -0.00539 3.01701 D35 3.08195 -0.00701 0.00000 -0.04435 -0.04358 3.03837 D36 -1.08279 0.00050 0.00000 0.00004 0.00007 -1.08272 D37 0.96933 0.00165 0.00000 0.00134 0.00159 0.97091 D38 -0.96260 0.01284 0.00000 0.10901 0.11075 -0.85185 D39 -3.08039 -0.00804 0.00000 -0.05434 -0.05691 -3.13730 D40 -3.08097 0.00835 0.00000 0.07248 0.07461 -3.00636 D41 1.08442 -0.01253 0.00000 -0.09087 -0.09304 0.99137 D42 1.14999 0.01184 0.00000 0.09346 0.09559 1.24557 D43 -0.96781 -0.00904 0.00000 -0.06990 -0.07207 -1.03988 Item Value Threshold Converged? Maximum Force 0.097019 0.000450 NO RMS Force 0.013687 0.000300 NO Maximum Displacement 0.270444 0.001800 NO RMS Displacement 0.056331 0.001200 NO Predicted change in Energy=-4.718508D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.662738 0.004866 0.013705 2 6 0 -2.154486 -0.027279 0.008442 3 6 0 -1.569279 1.389051 -0.025960 4 6 0 -2.118393 2.179899 1.168081 5 6 0 -3.648772 2.176897 1.171792 6 6 0 -4.212056 0.785737 1.046950 7 1 0 -0.457882 1.341703 0.036319 8 1 0 -1.789133 -0.528843 0.934811 9 1 0 -1.800007 -0.639481 -0.852135 10 1 0 -4.122175 0.242474 -0.957741 11 1 0 -1.745180 1.711012 2.108821 12 1 0 -1.740374 3.228287 1.153882 13 1 0 -4.030636 2.679008 2.091566 14 1 0 -4.027990 2.757325 0.299453 15 1 0 -5.316568 0.746804 1.041936 16 1 0 -1.819303 1.893251 -0.988766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508604 0.000000 3 C 2.510003 1.532854 0.000000 4 C 2.906605 2.493531 1.533852 0.000000 5 C 2.461520 2.905970 2.525788 1.530387 0.000000 6 C 1.406807 2.443990 2.915372 2.518290 1.506054 7 H 3.472571 2.180218 1.114147 2.177327 3.488356 8 H 2.154918 1.114992 2.156324 2.738633 3.291724 9 H 2.152819 1.114020 2.202440 3.483037 3.930165 10 H 1.100568 2.208638 2.949599 3.505407 2.915649 11 H 3.313227 2.756950 2.166077 1.115408 2.172265 12 H 3.922490 3.475950 2.191823 1.114548 2.178928 13 H 3.406449 3.896580 3.493735 2.181423 1.115312 14 H 2.791253 3.368787 2.832548 2.175889 1.114306 15 H 2.083958 3.415563 3.949058 3.506850 2.200811 16 H 2.822977 2.189796 1.115225 2.196272 2.845246 6 7 8 9 10 6 C 0.000000 7 H 3.927378 0.000000 8 H 2.758849 2.465454 0.000000 9 H 3.384635 2.552595 1.790401 0.000000 10 H 2.078942 3.952658 3.101575 2.486255 0.000000 11 H 2.840630 2.467548 2.529265 3.780884 4.148555 12 H 3.476593 2.540262 3.763827 4.357441 4.364288 13 H 2.169934 4.333243 4.080775 4.965224 3.904274 14 H 2.116552 3.849532 4.026792 4.222364 2.813162 15 H 1.105209 4.997199 3.752538 4.227942 2.383197 16 H 3.331065 1.791220 3.093153 2.536488 2.833592 11 12 13 14 15 11 H 0.000000 12 H 1.792779 0.000000 13 H 2.482060 2.535007 0.000000 14 H 3.095126 2.486974 1.793825 0.000000 15 H 3.850032 4.354246 2.547304 2.500781 0.000000 16 H 3.103829 2.525766 3.872448 2.698969 4.203445 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 0.020704 -1.491526 0.113084 2 6 0 -1.234468 -0.740175 -0.255560 3 6 0 -1.209684 0.688221 0.300058 4 6 0 0.050212 1.396532 -0.213417 5 6 0 1.309986 0.605088 0.145289 6 6 0 1.207472 -0.839429 -0.268304 7 1 0 -2.114654 1.242678 -0.038954 8 1 0 -1.318558 -0.676898 -1.365574 9 1 0 -2.124077 -1.305866 0.104485 10 1 0 0.065556 -1.828678 1.159777 11 1 0 -0.022097 1.494389 -1.322169 12 1 0 0.118824 2.428743 0.201373 13 1 0 2.207246 1.086006 -0.310303 14 1 0 1.457903 0.614100 1.249697 15 1 0 2.099820 -1.442438 -0.020146 16 1 0 -1.235300 0.675702 1.414918 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7293803 4.5814946 2.6262753 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8892158995 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\hrc115\3rd Year\Transition States\hrc115_daprod3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997063 -0.003873 -0.001864 -0.076471 Ang= -8.79 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) = 0.780020448527E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.0037 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 0.016232086 0.067349464 0.032399351 2 6 -0.001876494 -0.016649039 -0.006730573 3 6 0.003879368 0.003481897 -0.002955888 4 6 0.004916931 0.006141769 0.002583151 5 6 0.008355070 -0.008448587 0.035546181 6 6 -0.020452119 -0.005341469 -0.080174216 7 1 -0.004155048 0.000535060 -0.001886897 8 1 -0.001396296 -0.001992976 -0.003555664 9 1 0.001153312 0.003040961 0.003853324 10 1 -0.010804723 -0.041407413 0.003488073 11 1 -0.001116757 0.003273999 -0.002097137 12 1 -0.000745597 -0.004855331 0.000233260 13 1 0.001797848 -0.000389554 -0.003455652 14 1 -0.001849477 -0.002035577 0.002247378 15 1 0.004582312 -0.000511005 0.015524127 16 1 0.001479584 -0.002192199 0.004981181 ------------------------------------------------------------------- Cartesian Forces: Max 0.080174216 RMS 0.018725106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032653472 RMS 0.006980474 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.76D-02 DEPred=-4.72D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.52D-01 DXNew= 5.0454D-01 1.6558D+00 Trust test= 1.01D+00 RLast= 5.52D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00728 0.00771 0.00840 0.01646 0.02188 Eigenvalues --- 0.03198 0.03560 0.04376 0.04583 0.05069 Eigenvalues --- 0.05431 0.06010 0.06242 0.07077 0.07820 Eigenvalues --- 0.08163 0.08641 0.09200 0.09257 0.09365 Eigenvalues --- 0.12108 0.12657 0.13048 0.16576 0.16695 Eigenvalues --- 0.22109 0.28920 0.29412 0.29931 0.30495 Eigenvalues --- 0.30841 0.30849 0.31338 0.31381 0.31385 Eigenvalues --- 0.31387 0.31427 0.31449 0.31465 0.31468 Eigenvalues --- 0.31474 0.33493 RFO step: Lambda=-2.43455943D-02 EMin= 7.28104177D-03 Quartic linear search produced a step of 0.99299. Iteration 1 RMS(Cart)= 0.07537124 RMS(Int)= 0.05105229 Iteration 2 RMS(Cart)= 0.03957492 RMS(Int)= 0.00948552 Iteration 3 RMS(Cart)= 0.00414636 RMS(Int)= 0.00850764 Iteration 4 RMS(Cart)= 0.00003201 RMS(Int)= 0.00850755 Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.00850755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85085 -0.00046 -0.01220 0.00981 0.00234 2.85319 R2 2.65848 -0.03265 -0.20299 0.09980 -0.09849 2.55999 R3 2.07977 -0.00751 -0.03979 0.01438 -0.02541 2.05436 R4 2.89667 0.00569 0.03316 -0.02092 0.01013 2.90680 R5 2.10703 -0.00252 -0.01272 0.00400 -0.00872 2.09831 R6 2.10519 -0.00428 -0.01309 -0.00452 -0.01761 2.08758 R7 2.89856 0.00601 0.03456 -0.01401 0.01682 2.91538 R8 2.10543 -0.00427 -0.01262 -0.00510 -0.01772 2.08771 R9 2.10747 -0.00562 -0.01212 -0.01274 -0.02486 2.08261 R10 2.89201 0.00283 0.02864 -0.01929 0.00463 2.89664 R11 2.10782 -0.00352 -0.01192 -0.00221 -0.01413 2.09369 R12 2.10619 -0.00482 -0.01194 -0.00882 -0.02076 2.08543 R13 2.84603 -0.00278 -0.01692 0.01481 -0.00029 2.84574 R14 2.10763 -0.00364 -0.01059 -0.00456 -0.01515 2.09248 R15 2.10573 -0.00219 -0.01409 0.00750 -0.00659 2.09914 R16 2.08854 -0.00463 -0.02959 0.01562 -0.01397 2.07457 A1 1.98752 0.00519 0.04449 0.01999 0.04884 2.03637 A2 2.00301 0.00509 0.09289 0.00848 0.06705 2.07006 A3 1.94491 0.00574 0.03515 0.10826 0.11015 2.05506 A4 1.94129 -0.00063 -0.00233 -0.00017 -0.00561 1.93569 A5 1.91164 0.00129 0.00229 -0.00259 0.00107 1.91271 A6 1.90978 -0.00037 -0.00238 0.01688 0.01315 1.92293 A7 1.88514 -0.00365 -0.02392 -0.01928 -0.04134 1.84379 A8 1.94868 0.00443 0.03617 0.00643 0.04217 1.99084 A9 1.86538 -0.00115 -0.01049 -0.00205 -0.01207 1.85331 A10 1.89891 -0.00726 -0.04232 0.01026 -0.03415 1.86475 A11 1.91805 0.00141 0.00530 -0.01380 -0.00542 1.91263 A12 1.92999 0.00310 0.02002 0.00740 0.02503 1.95502 A13 1.91294 0.00064 0.00030 -0.01237 -0.01392 1.89902 A14 1.93767 0.00395 0.02781 0.00210 0.03258 1.97025 A15 1.86618 -0.00168 -0.01005 0.00573 -0.00458 1.86161 A16 1.93785 -0.00047 -0.00407 0.01796 0.00754 1.94540 A17 1.89656 -0.00189 -0.01294 -0.00190 -0.01088 1.88568 A18 1.93227 0.00255 0.01948 -0.00788 0.01134 1.94361 A19 1.90893 0.00068 -0.00086 0.00549 0.00290 1.91183 A20 1.91882 -0.00021 0.00634 -0.01587 -0.00435 1.91447 A21 1.86782 -0.00071 -0.00835 0.00193 -0.00730 1.86053 A22 1.95586 -0.00026 0.01193 0.01338 0.01777 1.97363 A23 1.92143 0.00013 0.00921 -0.00053 0.00884 1.93027 A24 1.91494 0.00124 0.00574 -0.02299 -0.01579 1.89916 A25 1.93495 0.00448 0.02252 0.02076 0.04236 1.97731 A26 1.86395 -0.00514 -0.04497 -0.01018 -0.05083 1.81312 A27 1.86981 -0.00064 -0.00603 -0.00203 -0.00814 1.86167 A28 2.01259 0.01063 0.06961 0.04233 0.09134 2.10394 A29 1.94694 0.00482 0.03437 0.10963 0.10852 2.05547 A30 1.98963 0.00195 0.07668 -0.01342 0.02569 2.01531 D1 -0.95279 0.00072 0.01043 0.08359 0.08854 -0.86425 D2 1.12977 -0.00338 -0.01939 0.05788 0.03494 1.16470 D3 -3.11394 -0.00424 -0.03212 0.06364 0.02856 -3.08538 D4 1.31814 0.01911 0.16781 0.27000 0.43842 1.75656 D5 -2.88249 0.01502 0.13799 0.24429 0.38482 -2.49767 D6 -0.84300 0.01416 0.12526 0.25005 0.37844 -0.46457 D7 0.87947 -0.00920 -0.08132 -0.16395 -0.24985 0.62962 D8 -3.09802 0.00864 0.10522 -0.03395 0.08081 -3.01722 D9 -1.42004 -0.02667 -0.26711 -0.29667 -0.57574 -1.99577 D10 0.88565 -0.00883 -0.08057 -0.16667 -0.24508 0.64057 D11 0.98440 0.00233 0.01984 0.03118 0.05341 1.03782 D12 3.07893 -0.00049 -0.00321 0.01405 0.01354 3.09247 D13 -1.14803 0.00020 -0.00034 0.01709 0.01981 -1.12822 D14 -1.11390 0.00345 0.03409 0.04679 0.08064 -1.03326 D15 0.98063 0.00063 0.01103 0.02966 0.04076 1.02139 D16 3.03685 0.00132 0.01390 0.03270 0.04704 3.08389 D17 3.12326 0.00457 0.04032 0.05744 0.09792 -3.06200 D18 -1.06539 0.00175 0.01726 0.04031 0.05805 -1.00734 D19 0.99083 0.00244 0.02013 0.04336 0.06432 1.05515 D20 -0.97028 -0.00133 -0.00618 -0.05038 -0.04935 -1.01964 D21 1.12990 -0.00199 -0.01828 -0.03376 -0.04817 1.08173 D22 -3.10676 -0.00251 -0.02478 -0.03709 -0.05712 3.11931 D23 -3.06797 0.00099 0.01378 -0.03237 -0.01524 -3.08321 D24 -0.96779 0.00032 0.00168 -0.01575 -0.01406 -0.98185 D25 1.07873 -0.00020 -0.00482 -0.01908 -0.02300 1.05573 D26 1.15749 0.00025 0.00929 -0.03299 -0.02048 1.13701 D27 -3.02551 -0.00041 -0.00282 -0.01637 -0.01930 -3.04481 D28 -0.97899 -0.00093 -0.00932 -0.01970 -0.02824 -1.00724 D29 0.89411 -0.00801 -0.06948 -0.04526 -0.11132 0.78280 D30 3.05621 -0.00230 -0.02614 -0.00927 -0.03475 3.02145 D31 -1.17335 -0.00226 -0.02463 -0.02588 -0.04892 -1.22226 D32 -1.19872 -0.00581 -0.05020 -0.05770 -0.10441 -1.30313 D33 0.96337 -0.00011 -0.00685 -0.02171 -0.02785 0.93553 D34 3.01701 -0.00006 -0.00535 -0.03832 -0.04201 2.97500 D35 3.03837 -0.00524 -0.04328 -0.05403 -0.09474 2.94363 D36 -1.08272 0.00047 0.00007 -0.01804 -0.01818 -1.10090 D37 0.97091 0.00052 0.00158 -0.03465 -0.03234 0.93857 D38 -0.85185 0.01270 0.10997 0.15356 0.26489 -0.58696 D39 -3.13730 -0.00708 -0.05651 -0.03864 -0.09699 3.04889 D40 -3.00636 0.00941 0.07409 0.12925 0.20539 -2.80097 D41 0.99137 -0.01037 -0.09239 -0.06295 -0.15649 0.83488 D42 1.24557 0.01077 0.09492 0.12661 0.22352 1.46910 D43 -1.03988 -0.00901 -0.07156 -0.06559 -0.13836 -1.17824 Item Value Threshold Converged? Maximum Force 0.032653 0.000450 NO RMS Force 0.006980 0.000300 NO Maximum Displacement 0.770816 0.001800 NO RMS Displacement 0.108173 0.001200 NO Predicted change in Energy=-5.317741D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.662774 0.035946 -0.009941 2 6 0 -2.153303 0.002860 -0.004412 3 6 0 -1.572862 1.426331 -0.058485 4 6 0 -2.102537 2.172526 1.183577 5 6 0 -3.634886 2.201317 1.209463 6 6 0 -4.256050 0.870351 0.877175 7 1 0 -0.470527 1.379151 -0.002402 8 1 0 -1.793925 -0.430843 0.952506 9 1 0 -1.783905 -0.664922 -0.803145 10 1 0 -4.184389 -0.165424 -0.942250 11 1 0 -1.726477 1.648972 2.084678 12 1 0 -1.710414 3.202981 1.230996 13 1 0 -4.000389 2.629190 2.163103 14 1 0 -3.994281 2.872557 0.400647 15 1 0 -5.348634 0.822255 0.972806 16 1 0 -1.819616 1.937462 -1.003161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509845 0.000000 3 C 2.510629 1.538214 0.000000 4 C 2.902378 2.474135 1.542750 0.000000 5 C 2.485267 2.915783 2.541699 1.532838 0.000000 6 C 1.354689 2.439525 2.895526 2.535185 1.505899 7 H 3.463337 2.173917 1.104770 2.167821 3.486795 8 H 2.153322 1.110380 2.126045 2.631761 3.222333 9 H 2.156511 1.104700 2.229887 3.478463 3.961319 10 H 1.087121 2.243473 3.183519 3.784080 3.245502 11 H 3.276970 2.693727 2.160165 1.107932 2.170970 12 H 3.921957 3.458780 2.199584 1.103561 2.169651 13 H 3.400149 3.873946 3.503599 2.184000 1.107292 14 H 2.885281 3.433430 2.857559 2.163728 1.110816 15 H 2.103853 3.440423 3.960419 3.522046 2.212409 16 H 2.828336 2.202619 1.102069 2.217458 2.874113 6 7 8 9 10 6 C 0.000000 7 H 3.919531 0.000000 8 H 2.785829 2.437070 0.000000 9 H 3.360364 2.558200 1.771216 0.000000 10 H 2.094821 4.130593 3.061841 2.455845 0.000000 11 H 2.909134 2.450738 2.368965 3.700936 4.300658 12 H 3.470824 2.526846 3.645437 4.370791 4.710595 13 H 2.193738 4.325729 3.962049 4.956067 4.181739 14 H 2.074713 3.848319 4.007315 4.341503 3.326987 15 H 1.097815 5.005707 3.769168 4.251235 2.449167 16 H 3.257392 1.770105 3.071508 2.610304 3.165121 11 12 13 14 15 11 H 0.000000 12 H 1.773126 0.000000 13 H 2.477429 2.538118 0.000000 14 H 3.078321 2.452490 1.779189 0.000000 15 H 3.878111 4.355590 2.549428 2.522970 0.000000 16 H 3.102684 2.570004 3.906339 2.752136 4.195486 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 -0.050615 -1.486626 0.070506 2 6 0 -1.267585 -0.659672 -0.268257 3 6 0 -1.168942 0.743074 0.355181 4 6 0 0.106208 1.397336 -0.215793 5 6 0 1.353465 0.563812 0.099132 6 6 0 1.155954 -0.909179 -0.143806 7 1 0 -2.044316 1.345252 0.052497 8 1 0 -1.313443 -0.496990 -1.365698 9 1 0 -2.187953 -1.208382 0.000450 10 1 0 -0.125816 -2.220479 0.869028 11 1 0 -0.014451 1.483392 -1.313768 12 1 0 0.238002 2.423474 0.168287 13 1 0 2.239906 0.978059 -0.419248 14 1 0 1.562095 0.628714 1.188248 15 1 0 2.050866 -1.532522 -0.018209 16 1 0 -1.175803 0.707017 1.456639 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6937377 4.6139796 2.6018097 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8679588669 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\hrc115\3rd Year\Transition States\hrc115_daprod3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999670 -0.007118 -0.001790 0.024627 Ang= -2.95 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) = 0.297517461220E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014037223 0.034474345 0.001718977 2 6 -0.003672135 -0.007216147 -0.005631047 3 6 0.001072994 -0.000834828 0.004365873 4 6 0.001616565 0.002035161 -0.001403588 5 6 0.003319120 -0.010244212 0.015367147 6 6 -0.016971742 0.007136441 -0.028197510 7 1 0.001060671 0.000513133 -0.002265565 8 1 -0.002005308 -0.006239114 -0.000371723 9 1 0.002161625 0.004070314 -0.000550331 10 1 -0.001893677 -0.027816131 0.009467538 11 1 -0.000200563 0.001601956 0.001459734 12 1 0.001102228 -0.000150336 -0.001097449 13 1 0.000693748 -0.002191705 -0.000703921 14 1 -0.001812833 0.003212661 0.000143999 15 1 0.003440303 0.001567093 0.005879980 16 1 -0.001948218 0.000081370 0.001817887 ------------------------------------------------------------------- Cartesian Forces: Max 0.034474345 RMS 0.009154035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013522938 RMS 0.003303088 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.83D-02 DEPred=-5.32D-02 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 1.15D+00 DXNew= 8.4853D-01 3.4413D+00 Trust test= 9.07D-01 RLast= 1.15D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00694 0.00720 0.00841 0.01269 0.01685 Eigenvalues --- 0.02760 0.03649 0.04136 0.04637 0.05067 Eigenvalues --- 0.05461 0.06041 0.06357 0.07082 0.07583 Eigenvalues --- 0.08248 0.08988 0.09284 0.09611 0.11017 Eigenvalues --- 0.12103 0.13714 0.14315 0.17103 0.17251 Eigenvalues --- 0.22068 0.28106 0.29402 0.29649 0.30321 Eigenvalues --- 0.30843 0.30850 0.31339 0.31384 0.31387 Eigenvalues --- 0.31409 0.31428 0.31462 0.31465 0.31473 Eigenvalues --- 0.31578 0.33116 RFO step: Lambda=-1.52425530D-02 EMin= 6.93991076D-03 Quartic linear search produced a step of 1.14081. Iteration 1 RMS(Cart)= 0.07309829 RMS(Int)= 0.10979963 Iteration 2 RMS(Cart)= 0.04424526 RMS(Int)= 0.05852895 Iteration 3 RMS(Cart)= 0.03474231 RMS(Int)= 0.01747544 Iteration 4 RMS(Cart)= 0.00634581 RMS(Int)= 0.01531295 Iteration 5 RMS(Cart)= 0.00017299 RMS(Int)= 0.01531167 Iteration 6 RMS(Cart)= 0.00000467 RMS(Int)= 0.01531167 Iteration 7 RMS(Cart)= 0.00000015 RMS(Int)= 0.01531167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85319 -0.00319 0.00268 -0.02054 -0.00993 2.84326 R2 2.55999 -0.00210 -0.11236 0.10046 -0.00283 2.55716 R3 2.05436 -0.00206 -0.02899 0.01425 -0.01474 2.03962 R4 2.90680 0.00200 0.01156 -0.00341 0.00647 2.91327 R5 2.09831 0.00147 -0.00994 0.01800 0.00805 2.10637 R6 2.08758 -0.00134 -0.02009 0.00939 -0.01070 2.07688 R7 2.91538 0.00200 0.01918 -0.01228 -0.00084 2.91453 R8 2.08771 0.00092 -0.02022 0.02313 0.00292 2.09063 R9 2.08261 -0.00108 -0.02836 0.01768 -0.01069 2.07192 R10 2.89664 0.00255 0.00528 0.00878 0.00601 2.90266 R11 2.09369 0.00036 -0.01612 0.01633 0.00021 2.09390 R12 2.08543 0.00020 -0.02369 0.02161 -0.00208 2.08335 R13 2.84574 -0.00252 -0.00033 -0.00895 -0.00749 2.83825 R14 2.09248 -0.00168 -0.01729 0.00483 -0.01246 2.08002 R15 2.09914 0.00242 -0.00752 0.02189 0.01437 2.11351 R16 2.07457 -0.00298 -0.01594 -0.00279 -0.01873 2.05584 A1 2.03637 0.00388 0.05572 0.03570 0.04988 2.08625 A2 2.07006 -0.00255 0.07649 -0.02970 -0.02196 2.04809 A3 2.05506 0.00354 0.12565 0.03382 0.09272 2.14778 A4 1.93569 -0.00141 -0.00640 0.00038 -0.00669 1.92899 A5 1.91271 -0.00085 0.00122 -0.03163 -0.02998 1.88273 A6 1.92293 0.00132 0.01501 0.01458 0.02835 1.95128 A7 1.84379 0.00074 -0.04717 0.05967 0.01626 1.86005 A8 1.99084 0.00093 0.04810 -0.04249 0.00171 1.99256 A9 1.85331 -0.00082 -0.01377 0.00029 -0.01284 1.84047 A10 1.86475 -0.00085 -0.03896 0.04126 0.00198 1.86674 A11 1.91263 0.00024 -0.00618 0.00979 0.00732 1.91995 A12 1.95502 0.00046 0.02855 -0.02777 -0.00355 1.95147 A13 1.89902 0.00035 -0.01589 0.03105 0.01352 1.91254 A14 1.97025 0.00001 0.03717 -0.05580 -0.01720 1.95306 A15 1.86161 -0.00018 -0.00522 0.00388 -0.00112 1.86049 A16 1.94540 -0.00032 0.00861 -0.01053 -0.01478 1.93062 A17 1.88568 -0.00018 -0.01241 0.02176 0.01593 1.90160 A18 1.94361 0.00044 0.01294 -0.01916 -0.00515 1.93846 A19 1.91183 0.00003 0.00331 0.00689 0.00941 1.92123 A20 1.91447 0.00039 -0.00497 0.00143 0.00477 1.91924 A21 1.86053 -0.00038 -0.00833 0.00084 -0.00947 1.85106 A22 1.97363 0.00063 0.02027 0.00827 0.01696 1.99059 A23 1.93027 0.00041 0.01008 -0.00750 0.00366 1.93393 A24 1.89916 -0.00030 -0.01801 0.00601 -0.00875 1.89041 A25 1.97731 0.00028 0.04832 -0.04829 0.00029 1.97760 A26 1.81312 -0.00088 -0.05799 0.04928 -0.00280 1.81032 A27 1.86167 -0.00032 -0.00929 -0.00263 -0.01269 1.84898 A28 2.10394 0.00044 0.10421 -0.02626 0.04491 2.14885 A29 2.05547 0.00455 0.12380 0.01027 0.08285 2.13832 A30 2.01531 -0.00118 0.02930 -0.00235 -0.02673 1.98858 D1 -0.86425 0.00145 0.10100 0.09048 0.19206 -0.67219 D2 1.16470 0.00102 0.03986 0.14448 0.19030 1.35501 D3 -3.08538 0.00030 0.03258 0.13471 0.17300 -2.91238 D4 1.75656 0.01214 0.50015 0.17935 0.66467 2.42123 D5 -2.49767 0.01171 0.43900 0.23335 0.66291 -1.83476 D6 -0.46457 0.01098 0.43172 0.22358 0.64561 0.18104 D7 0.62962 -0.00479 -0.28503 -0.04953 -0.34195 0.28767 D8 -3.01722 0.00315 0.09218 -0.08958 0.02456 -2.99266 D9 -1.99577 -0.01352 -0.65681 -0.11817 -0.80709 -2.80286 D10 0.64057 -0.00558 -0.27959 -0.15822 -0.44058 0.19999 D11 1.03782 0.00020 0.06093 -0.05244 0.01052 1.04833 D12 3.09247 0.00026 0.01545 0.01271 0.03172 3.12419 D13 -1.12822 0.00048 0.02260 0.00668 0.03287 -1.09534 D14 -1.03326 0.00152 0.09199 -0.05001 0.04033 -0.99293 D15 1.02139 0.00159 0.04650 0.01514 0.06153 1.08293 D16 3.08389 0.00180 0.05366 0.00911 0.06268 -3.13661 D17 -3.06200 0.00155 0.11171 -0.06569 0.04468 -3.01732 D18 -1.00734 0.00161 0.06622 -0.00054 0.06589 -0.94146 D19 1.05515 0.00183 0.07338 -0.00657 0.06704 1.12219 D20 -1.01964 -0.00014 -0.05630 -0.00825 -0.05509 -1.07473 D21 1.08173 -0.00042 -0.05496 0.00793 -0.04230 1.03943 D22 3.11931 -0.00074 -0.06516 0.01128 -0.04714 3.07217 D23 -3.08321 -0.00015 -0.01739 -0.05881 -0.07217 3.12780 D24 -0.98185 -0.00042 -0.01604 -0.04263 -0.05938 -1.04122 D25 1.05573 -0.00075 -0.02624 -0.03928 -0.06422 0.99152 D26 1.13701 -0.00016 -0.02337 -0.05000 -0.06904 1.06796 D27 -3.04481 -0.00043 -0.02202 -0.03382 -0.05625 -3.10106 D28 -1.00724 -0.00076 -0.03222 -0.03047 -0.06109 -1.06832 D29 0.78280 -0.00268 -0.12699 0.03425 -0.08792 0.69488 D30 3.02145 -0.00144 -0.03964 -0.03092 -0.07020 2.95126 D31 -1.22226 -0.00177 -0.05581 -0.03483 -0.08862 -1.31088 D32 -1.30313 -0.00227 -0.11911 0.00928 -0.10448 -1.40761 D33 0.93553 -0.00103 -0.03177 -0.05588 -0.08676 0.84877 D34 2.97500 -0.00136 -0.04793 -0.05980 -0.10518 2.86982 D35 2.94363 -0.00206 -0.10808 0.00345 -0.10128 2.84235 D36 -1.10090 -0.00082 -0.02074 -0.06171 -0.08355 -1.18445 D37 0.93857 -0.00115 -0.03690 -0.06562 -0.10197 0.83660 D38 -0.58696 0.00645 0.30219 -0.00311 0.29128 -0.29568 D39 3.04889 -0.00289 -0.11065 0.03239 -0.07504 2.97385 D40 -2.80097 0.00510 0.23432 0.04149 0.27104 -2.52992 D41 0.83488 -0.00424 -0.17853 0.07699 -0.09528 0.73961 D42 1.46910 0.00587 0.25500 0.03843 0.28761 1.75671 D43 -1.17824 -0.00347 -0.15784 0.07393 -0.07871 -1.25695 Item Value Threshold Converged? Maximum Force 0.013523 0.000450 NO RMS Force 0.003303 0.000300 NO Maximum Displacement 0.934962 0.001800 NO RMS Displacement 0.141664 0.001200 NO Predicted change in Energy=-3.031663D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.654465 0.054728 -0.042184 2 6 0 -2.150185 0.025734 -0.051743 3 6 0 -1.582057 1.458811 -0.064702 4 6 0 -2.092362 2.156534 1.212590 5 6 0 -3.626608 2.230329 1.212373 6 6 0 -4.298888 0.993381 0.689099 7 1 0 -0.476239 1.427666 -0.053579 8 1 0 -1.810995 -0.442141 0.901395 9 1 0 -1.759481 -0.620369 -0.850357 10 1 0 -4.168132 -0.660184 -0.666667 11 1 0 -1.738855 1.590894 2.097377 12 1 0 -1.666815 3.169072 1.307982 13 1 0 -4.002935 2.547140 2.197031 14 1 0 -3.939993 3.027197 0.492889 15 1 0 -5.376022 0.978552 0.841067 16 1 0 -1.870938 2.003366 -0.971417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504591 0.000000 3 C 2.503364 1.541638 0.000000 4 C 2.903828 2.478344 1.542304 0.000000 5 C 2.511559 2.939057 2.531076 1.536020 0.000000 6 C 1.353191 2.470246 2.857623 2.548672 1.501938 7 H 3.462111 2.183463 1.106313 2.178597 3.488800 8 H 2.129695 1.114643 2.144615 2.632322 3.245805 9 H 2.167917 1.099037 2.229736 3.475306 3.983403 10 H 1.079320 2.218271 3.397099 3.971691 3.489858 11 H 3.256853 2.690286 2.171777 1.108045 2.180762 12 H 3.933554 3.458768 2.194639 1.102463 2.175125 13 H 3.368625 3.853201 3.487197 2.184488 1.100701 14 H 3.033711 3.536781 2.886278 2.165587 1.118421 15 H 2.144141 3.480086 3.930043 3.508290 2.182949 16 H 2.800292 2.198820 1.096414 2.200539 2.811197 6 7 8 9 10 6 C 0.000000 7 H 3.918268 0.000000 8 H 2.880174 2.487916 0.000000 9 H 3.379749 2.544801 1.761549 0.000000 10 H 2.142307 4.285449 2.839447 2.415973 0.000000 11 H 2.982288 2.499491 2.359832 3.685003 4.313778 12 H 3.470513 2.510740 3.636889 4.361981 4.981870 13 H 2.185318 4.330825 3.926713 4.934853 4.302905 14 H 2.074539 3.854182 4.090943 4.456869 3.872131 15 H 1.087903 5.000997 3.838154 4.300794 2.533321 16 H 3.110036 1.766081 3.080831 2.628890 3.530506 11 12 13 14 15 11 H 0.000000 12 H 1.766063 0.000000 13 H 2.459755 2.575784 0.000000 14 H 3.079344 2.419059 1.771586 0.000000 15 H 3.896443 4.332968 2.486861 2.525936 0.000000 16 H 3.099205 2.568306 3.857481 2.733754 4.076881 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 -0.751545 -1.284348 0.039020 2 6 0 -1.445245 0.022402 -0.234802 3 6 0 -0.659702 1.192610 0.389843 4 6 0 0.741297 1.188942 -0.255053 5 6 0 1.475849 -0.124003 0.054733 6 6 0 0.599855 -1.342854 0.001325 7 1 0 -1.167352 2.150273 0.168252 8 1 0 -1.439759 0.188220 -1.337029 9 1 0 -2.505945 -0.010848 0.051018 10 1 0 -1.370244 -2.128230 0.303607 11 1 0 0.633537 1.315193 -1.350594 12 1 0 1.340124 2.046541 0.093305 13 1 0 2.387190 -0.215565 -0.555689 14 1 0 1.820518 -0.091359 1.118220 15 1 0 1.146311 -2.281934 0.056532 16 1 0 -0.607424 1.111216 1.481981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6698858 4.6067637 2.5761956 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6598419856 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\hrc115\3rd Year\Transition States\hrc115_daprod3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.970305 -0.000818 -0.006551 0.241796 Ang= -28.00 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) = 0.242026626978E-03 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003579591 0.018214316 0.011561173 2 6 -0.002172056 0.000762693 0.000513234 3 6 0.003508936 -0.005075325 0.007034043 4 6 -0.000094973 0.000132348 -0.001605068 5 6 0.000739628 0.000445563 -0.005682977 6 6 0.004431922 -0.010172015 -0.010995330 7 1 -0.000428615 0.000222027 -0.001196583 8 1 -0.000462397 -0.004135313 -0.001203772 9 1 0.001287643 0.003451398 -0.003195355 10 1 -0.000922636 -0.005276741 0.004602856 11 1 -0.000742040 0.000890357 0.000309328 12 1 0.000554959 0.000651380 -0.000830673 13 1 -0.000484572 -0.002597377 0.001752134 14 1 0.000438848 0.002799247 0.002599968 15 1 0.000128522 -0.001202728 -0.002049805 16 1 -0.002203578 0.000890169 -0.001613171 ------------------------------------------------------------------- Cartesian Forces: Max 0.018214316 RMS 0.004533918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017282955 RMS 0.002324054 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.95D-02 DEPred=-3.03D-02 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.67D+00 DXNew= 1.4270D+00 5.0058D+00 Trust test= 9.73D-01 RLast= 1.67D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00592 0.00614 0.00708 0.00863 0.01438 Eigenvalues --- 0.02689 0.03712 0.04027 0.04631 0.05059 Eigenvalues --- 0.05469 0.05990 0.06407 0.07136 0.07570 Eigenvalues --- 0.08135 0.09080 0.09507 0.09829 0.11685 Eigenvalues --- 0.12181 0.15260 0.15920 0.17753 0.17823 Eigenvalues --- 0.21993 0.27867 0.29309 0.29622 0.30362 Eigenvalues --- 0.30849 0.30852 0.31379 0.31384 0.31399 Eigenvalues --- 0.31410 0.31431 0.31463 0.31465 0.31473 Eigenvalues --- 0.31678 0.33556 RFO step: Lambda=-5.88817066D-03 EMin= 5.92298816D-03 Quartic linear search produced a step of 0.29859. Iteration 1 RMS(Cart)= 0.06591296 RMS(Int)= 0.01671542 Iteration 2 RMS(Cart)= 0.01181797 RMS(Int)= 0.00276998 Iteration 3 RMS(Cart)= 0.00027893 RMS(Int)= 0.00275201 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00275201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84326 -0.00147 -0.00296 0.00016 -0.00239 2.84087 R2 2.55716 -0.01728 -0.00085 -0.07870 -0.07889 2.47827 R3 2.03962 0.00127 -0.00440 0.00343 -0.00097 2.03864 R4 2.91327 -0.00245 0.00193 -0.00674 -0.00485 2.90842 R5 2.10637 0.00057 0.00241 0.00013 0.00253 2.10890 R6 2.07688 0.00075 -0.00320 0.00201 -0.00119 2.07569 R7 2.91453 -0.00172 -0.00025 -0.00629 -0.00735 2.90718 R8 2.09063 -0.00045 0.00087 -0.00425 -0.00338 2.08724 R9 2.07192 0.00236 -0.00319 0.00739 0.00420 2.07612 R10 2.90266 0.00077 0.00180 -0.00151 -0.00007 2.90258 R11 2.09390 -0.00044 0.00006 -0.00350 -0.00343 2.09047 R12 2.08335 0.00074 -0.00062 0.00058 -0.00004 2.08331 R13 2.83825 0.00135 -0.00224 0.00390 0.00191 2.84016 R14 2.08002 0.00099 -0.00372 0.00343 -0.00029 2.07974 R15 2.11351 0.00020 0.00429 -0.00181 0.00249 2.11600 R16 2.05584 -0.00040 -0.00559 -0.00115 -0.00674 2.04909 A1 2.08625 0.00460 0.01489 0.03456 0.03743 2.12367 A2 2.04809 -0.00206 -0.00656 -0.01330 -0.03010 2.01799 A3 2.14778 -0.00250 0.02769 -0.02378 -0.00667 2.14110 A4 1.92899 -0.00094 -0.00200 0.01227 0.00664 1.93564 A5 1.88273 -0.00099 -0.00895 -0.00030 -0.00849 1.87424 A6 1.95128 0.00199 0.00846 0.00017 0.00971 1.96098 A7 1.86005 0.00205 0.00486 0.02722 0.03378 1.89383 A8 1.99256 -0.00191 0.00051 -0.03765 -0.03672 1.95583 A9 1.84047 -0.00012 -0.00383 0.00110 -0.00284 1.83763 A10 1.86674 -0.00016 0.00059 0.01947 0.01901 1.88574 A11 1.91995 0.00010 0.00219 0.00803 0.01063 1.93058 A12 1.95147 -0.00031 -0.00106 -0.02208 -0.02401 1.92747 A13 1.91254 0.00160 0.00404 0.02285 0.02648 1.93902 A14 1.95306 -0.00124 -0.00513 -0.02688 -0.03157 1.92148 A15 1.86049 0.00008 -0.00033 -0.00039 -0.00046 1.86003 A16 1.93062 -0.00175 -0.00441 -0.00977 -0.01550 1.91511 A17 1.90160 0.00043 0.00476 0.00919 0.01466 1.91626 A18 1.93846 0.00079 -0.00154 -0.00242 -0.00391 1.93455 A19 1.92123 0.00022 0.00281 0.00046 0.00272 1.92395 A20 1.91924 0.00061 0.00143 -0.00003 0.00268 1.92192 A21 1.85106 -0.00022 -0.00283 0.00328 0.00024 1.85130 A22 1.99059 -0.00045 0.00506 -0.00556 -0.00412 1.98647 A23 1.93393 0.00043 0.00109 -0.01093 -0.01005 1.92388 A24 1.89041 -0.00051 -0.00261 0.00770 0.00634 1.89675 A25 1.97760 -0.00126 0.00009 -0.02900 -0.02824 1.94936 A26 1.81032 0.00220 -0.00084 0.04370 0.04398 1.85430 A27 1.84898 -0.00026 -0.00379 0.00043 -0.00344 1.84554 A28 2.14885 -0.00032 0.01341 0.00897 0.01445 2.16330 A29 2.13832 -0.00196 0.02474 -0.02423 -0.00550 2.13282 A30 1.98858 0.00234 -0.00798 0.01094 -0.00309 1.98549 D1 -0.67219 0.00142 0.05735 0.11551 0.17390 -0.49829 D2 1.35501 0.00280 0.05682 0.15461 0.21322 1.56823 D3 -2.91238 0.00315 0.05166 0.15586 0.20998 -2.70240 D4 2.42123 0.00217 0.19847 0.05810 0.25251 2.67374 D5 -1.83476 0.00355 0.19794 0.09720 0.29184 -1.54292 D6 0.18104 0.00390 0.19278 0.09845 0.28859 0.46963 D7 0.28767 -0.00094 -0.10210 -0.08245 -0.18618 0.10149 D8 -2.99266 -0.00029 0.00733 -0.12165 -0.11137 -3.10403 D9 -2.80286 -0.00177 -0.24099 -0.02204 -0.26984 -3.07271 D10 0.19999 -0.00112 -0.13156 -0.06124 -0.19504 0.00495 D11 1.04833 -0.00200 0.00314 -0.07751 -0.07410 0.97423 D12 3.12419 -0.00012 0.00947 -0.03434 -0.02407 3.10012 D13 -1.09534 -0.00015 0.00982 -0.04348 -0.03289 -1.12823 D14 -0.99293 -0.00150 0.01204 -0.09914 -0.08746 -1.08039 D15 1.08293 0.00038 0.01837 -0.05597 -0.03743 1.04550 D16 -3.13661 0.00035 0.01872 -0.06511 -0.04624 3.10034 D17 -3.01732 -0.00162 0.01334 -0.09733 -0.08467 -3.10199 D18 -0.94146 0.00025 0.01967 -0.05416 -0.03464 -0.97610 D19 1.12219 0.00022 0.02002 -0.06331 -0.04346 1.07873 D20 -1.07473 0.00071 -0.01645 0.00722 -0.00675 -1.08148 D21 1.03943 0.00016 -0.01263 0.00760 -0.00379 1.03564 D22 3.07217 0.00061 -0.01407 0.01572 0.00308 3.07526 D23 3.12780 -0.00019 -0.02155 -0.02615 -0.04677 3.08103 D24 -1.04122 -0.00074 -0.01773 -0.02578 -0.04381 -1.08503 D25 0.99152 -0.00029 -0.01917 -0.01766 -0.03694 0.95458 D26 1.06796 -0.00056 -0.02062 -0.02382 -0.04324 1.02472 D27 -3.10106 -0.00110 -0.01679 -0.02344 -0.04028 -3.14134 D28 -1.06832 -0.00066 -0.01824 -0.01532 -0.03341 -1.10173 D29 0.69488 0.00016 -0.02625 0.02249 -0.00323 0.69164 D30 2.95126 -0.00160 -0.02096 -0.03228 -0.05377 2.89749 D31 -1.31088 -0.00197 -0.02646 -0.03330 -0.05978 -1.37066 D32 -1.40761 0.00060 -0.03120 0.01703 -0.01324 -1.42085 D33 0.84877 -0.00116 -0.02591 -0.03774 -0.06377 0.78500 D34 2.86982 -0.00153 -0.03141 -0.03876 -0.06978 2.80003 D35 2.84235 0.00038 -0.03024 0.01279 -0.01673 2.82563 D36 -1.18445 -0.00137 -0.02495 -0.04198 -0.06726 -1.25171 D37 0.83660 -0.00175 -0.03045 -0.04300 -0.07327 0.76333 D38 -0.29568 0.00002 0.08697 0.01008 0.09457 -0.20111 D39 2.97385 -0.00028 -0.02241 0.04881 0.02573 2.99959 D40 -2.52992 0.00095 0.08093 0.05672 0.13641 -2.39352 D41 0.73961 0.00065 -0.02845 0.09545 0.06757 0.80718 D42 1.75671 0.00056 0.08588 0.04414 0.12872 1.88543 D43 -1.25695 0.00026 -0.02350 0.08286 0.05988 -1.19706 Item Value Threshold Converged? Maximum Force 0.017283 0.000450 NO RMS Force 0.002324 0.000300 NO Maximum Displacement 0.437721 0.001800 NO RMS Displacement 0.074526 0.001200 NO Predicted change in Energy=-5.146140D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.651543 0.053484 0.012695 2 6 0 -2.150773 0.030567 -0.071857 3 6 0 -1.577239 1.458479 -0.042497 4 6 0 -2.093655 2.153400 1.229164 5 6 0 -3.626120 2.246535 1.183177 6 6 0 -4.292163 1.020475 0.624588 7 1 0 -0.473149 1.434557 -0.062038 8 1 0 -1.774763 -0.520697 0.822649 9 1 0 -1.789763 -0.541312 -0.937379 10 1 0 -4.156922 -0.787913 -0.435035 11 1 0 -1.771444 1.586681 2.122892 12 1 0 -1.655506 3.159831 1.331621 13 1 0 -4.021516 2.507351 2.176577 14 1 0 -3.913808 3.093595 0.509726 15 1 0 -5.372237 1.028046 0.720310 16 1 0 -1.894369 2.017632 -0.933440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503325 0.000000 3 C 2.505952 1.539070 0.000000 4 C 2.883827 2.490449 1.538416 0.000000 5 C 2.485990 2.943173 2.514204 1.535981 0.000000 6 C 1.311442 2.459778 2.829782 2.546069 1.502949 7 H 3.466286 2.187626 1.104522 2.193166 3.485842 8 H 2.123209 1.115982 2.169016 2.723553 3.348891 9 H 2.173165 1.098409 2.201169 3.470984 3.954877 10 H 1.078804 2.196917 3.443128 3.959539 3.479689 11 H 3.215338 2.717039 2.177857 1.106228 2.181352 12 H 3.920857 3.465159 2.188361 1.102440 2.177030 13 H 3.292526 3.832701 3.463945 2.177044 1.100549 14 H 3.091617 3.581713 2.904843 2.171293 1.119737 15 H 2.100304 3.464148 3.894760 3.503491 2.178964 16 H 2.800127 2.180940 1.098637 2.176007 2.744344 6 7 8 9 10 6 C 0.000000 7 H 3.902280 0.000000 8 H 2.958335 2.509958 0.000000 9 H 3.337802 2.530564 1.760213 0.000000 10 H 2.100324 4.318413 2.707002 2.432407 0.000000 11 H 2.986558 2.546101 2.476223 3.727458 4.227552 12 H 3.468241 2.513329 3.717466 4.343367 4.996282 13 H 2.166269 4.330496 4.006257 4.896099 4.206854 14 H 2.110490 3.862313 4.211477 4.451767 4.002222 15 H 1.084333 4.977789 3.918022 4.247933 2.471744 16 H 3.028398 1.766121 3.088894 2.561084 3.638494 11 12 13 14 15 11 H 0.000000 12 H 1.764753 0.000000 13 H 2.431736 2.595705 0.000000 14 H 3.076170 2.404127 1.770219 0.000000 15 H 3.904487 4.328082 2.476591 2.537292 0.000000 16 H 3.089012 2.547974 3.799577 2.705284 3.976146 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 -0.859448 -1.195684 -0.001599 2 6 0 -1.447127 0.174938 -0.191378 3 6 0 -0.513869 1.256655 0.381032 4 6 0 0.863472 1.099340 -0.285980 5 6 0 1.450443 -0.278447 0.055205 6 6 0 0.436763 -1.388080 0.050366 7 1 0 -0.929896 2.263937 0.201384 8 1 0 -1.552938 0.343272 -1.289506 9 1 0 -2.465449 0.252545 0.212973 10 1 0 -1.571142 -2.004206 0.058409 11 1 0 0.764017 1.212098 -1.381943 12 1 0 1.551250 1.896206 0.041648 13 1 0 2.302482 -0.503005 -0.604197 14 1 0 1.870399 -0.242371 1.092579 15 1 0 0.870573 -2.376572 0.152695 16 1 0 -0.420701 1.145763 1.470081 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7050636 4.6293304 2.5890894 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9232967949 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\hrc115\3rd Year\Transition States\hrc115_daprod3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998547 0.001427 -0.006317 0.053490 Ang= 6.18 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) = -0.355683142274E-02 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9998 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 0.020600732 -0.023533459 -0.014195138 2 6 0.002415867 -0.001047366 0.003836889 3 6 0.001784495 -0.003589715 0.004511016 4 6 0.000541385 -0.000119840 -0.001665778 5 6 -0.000509373 0.005707493 -0.005483690 6 6 -0.017309474 0.027386051 0.016919711 7 1 -0.000610711 0.000018683 0.000566145 8 1 0.000470588 -0.001008031 -0.001614678 9 1 -0.000354013 0.001105407 -0.003463041 10 1 -0.001921299 -0.004793781 -0.001922033 11 1 -0.000326894 0.000016333 0.000153448 12 1 0.000516954 0.000812966 -0.000320449 13 1 -0.001216746 -0.001348285 0.002347416 14 1 0.000573296 -0.000562876 0.002717197 15 1 -0.003998881 -0.000315794 0.000713606 16 1 -0.000655925 0.001272216 -0.003100623 ------------------------------------------------------------------- Cartesian Forces: Max 0.027386051 RMS 0.007547316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037418531 RMS 0.004258772 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.80D-03 DEPred=-5.15D-03 R= 7.38D-01 TightC=F SS= 1.41D+00 RLast= 8.03D-01 DXNew= 2.4000D+00 2.4098D+00 Trust test= 7.38D-01 RLast= 8.03D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00523 0.00599 0.00664 0.00835 0.01128 Eigenvalues --- 0.02790 0.03704 0.04119 0.04515 0.05072 Eigenvalues --- 0.05465 0.05930 0.06316 0.07193 0.07714 Eigenvalues --- 0.07994 0.09165 0.09516 0.09694 0.11702 Eigenvalues --- 0.12127 0.15823 0.15961 0.18266 0.18316 Eigenvalues --- 0.21935 0.28881 0.29421 0.29822 0.30625 Eigenvalues --- 0.30847 0.30986 0.31365 0.31384 0.31406 Eigenvalues --- 0.31417 0.31455 0.31465 0.31471 0.31613 Eigenvalues --- 0.31755 0.58826 RFO step: Lambda=-4.46372421D-03 EMin= 5.23221370D-03 Quartic linear search produced a step of -0.11601. Iteration 1 RMS(Cart)= 0.03716291 RMS(Int)= 0.00108482 Iteration 2 RMS(Cart)= 0.00108478 RMS(Int)= 0.00029948 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00029948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84087 0.00044 0.00028 0.00034 0.00056 2.84144 R2 2.47827 0.03742 0.00915 0.06256 0.07191 2.55017 R3 2.03864 0.00544 0.00011 0.01819 0.01830 2.05695 R4 2.90842 0.00059 0.00056 -0.00555 -0.00512 2.90330 R5 2.10890 -0.00064 -0.00029 0.00052 0.00023 2.10913 R6 2.07569 0.00204 0.00014 0.00865 0.00878 2.08448 R7 2.90718 0.00190 0.00085 -0.00293 -0.00239 2.90479 R8 2.08724 -0.00062 0.00039 -0.00031 0.00009 2.08733 R9 2.07612 0.00335 -0.00049 0.01626 0.01578 2.09190 R10 2.90258 0.00348 0.00001 0.00669 0.00678 2.90937 R11 2.09047 0.00002 0.00040 0.00074 0.00114 2.09161 R12 2.08331 0.00092 0.00000 0.00637 0.00637 2.08968 R13 2.84016 0.00105 -0.00022 0.00534 0.00536 2.84552 R14 2.07974 0.00224 0.00003 0.00937 0.00940 2.08914 R15 2.11600 -0.00221 -0.00029 -0.00436 -0.00465 2.11135 R16 2.04909 0.00404 0.00078 0.01000 0.01078 2.05988 A1 2.12367 -0.00204 -0.00434 0.01732 0.01338 2.13706 A2 2.01799 0.00029 0.00349 -0.00958 -0.00628 2.01171 A3 2.14110 0.00175 0.00077 -0.00875 -0.00820 2.13290 A4 1.93564 0.00022 -0.00077 -0.00068 -0.00185 1.93379 A5 1.87424 -0.00019 0.00098 0.00540 0.00627 1.88051 A6 1.96098 0.00013 -0.00113 -0.00419 -0.00558 1.95540 A7 1.89383 0.00022 -0.00392 0.03009 0.02637 1.92020 A8 1.95583 -0.00069 0.00426 -0.03288 -0.02883 1.92701 A9 1.83763 0.00034 0.00033 0.00604 0.00656 1.84419 A10 1.88574 0.00394 -0.00220 0.03102 0.02859 1.91434 A11 1.93058 -0.00213 -0.00123 -0.00006 -0.00154 1.92904 A12 1.92747 -0.00040 0.00279 -0.01973 -0.01674 1.91072 A13 1.93902 -0.00057 -0.00307 0.01068 0.00753 1.94654 A14 1.92148 -0.00166 0.00366 -0.02188 -0.01803 1.90346 A15 1.86003 0.00069 0.00005 -0.00134 -0.00138 1.85865 A16 1.91511 0.00444 0.00180 0.01212 0.01411 1.92923 A17 1.91626 -0.00200 -0.00170 -0.00009 -0.00187 1.91439 A18 1.93455 -0.00072 0.00045 -0.00449 -0.00407 1.93048 A19 1.92395 -0.00061 -0.00032 -0.00814 -0.00851 1.91544 A20 1.92192 -0.00214 -0.00031 0.00035 -0.00003 1.92189 A21 1.85130 0.00083 -0.00003 -0.00040 -0.00042 1.85088 A22 1.98647 -0.00051 0.00048 -0.00773 -0.00713 1.97934 A23 1.92388 0.00045 0.00117 -0.01069 -0.01042 1.91346 A24 1.89675 0.00011 -0.00074 0.01442 0.01352 1.91027 A25 1.94936 -0.00060 0.00328 -0.03508 -0.03222 1.91715 A26 1.85430 0.00072 -0.00510 0.04313 0.03778 1.89209 A27 1.84554 -0.00011 0.00040 0.00036 0.00118 1.84671 A28 2.16330 -0.00423 -0.00168 -0.00795 -0.00983 2.15347 A29 2.13282 0.00200 0.00064 -0.00961 -0.01020 2.12262 A30 1.98549 0.00220 0.00036 0.02229 0.02138 2.00688 D1 -0.49829 0.00095 -0.02017 0.08653 0.06612 -0.43218 D2 1.56823 0.00123 -0.02474 0.12579 0.10098 1.66921 D3 -2.70240 0.00160 -0.02436 0.13408 0.10965 -2.59274 D4 2.67374 0.00076 -0.02929 0.12320 0.09364 2.76738 D5 -1.54292 0.00104 -0.03386 0.16247 0.12851 -1.41442 D6 0.46963 0.00141 -0.03348 0.17076 0.13718 0.60682 D7 0.10149 0.00102 0.02160 -0.06331 -0.04174 0.05975 D8 -3.10403 0.00060 0.01292 0.03381 0.04594 -3.05809 D9 -3.07271 0.00119 0.03130 -0.10256 -0.07110 3.13938 D10 0.00495 0.00076 0.02263 -0.00545 0.01659 0.02154 D11 0.97423 -0.00088 0.00860 -0.05796 -0.04948 0.92476 D12 3.10012 -0.00035 0.00279 -0.02483 -0.02209 3.07803 D13 -1.12823 -0.00107 0.00382 -0.03878 -0.03494 -1.16317 D14 -1.08039 -0.00090 0.01015 -0.08242 -0.07246 -1.15284 D15 1.04550 -0.00038 0.00434 -0.04929 -0.04507 1.00043 D16 3.10034 -0.00109 0.00536 -0.06324 -0.05791 3.04242 D17 -3.10199 -0.00107 0.00982 -0.08952 -0.07968 3.10152 D18 -0.97610 -0.00054 0.00402 -0.05639 -0.05229 -1.02840 D19 1.07873 -0.00126 0.00504 -0.07034 -0.06514 1.01360 D20 -1.08148 -0.00155 0.00078 0.00695 0.00783 -1.07365 D21 1.03564 -0.00073 0.00044 0.00455 0.00510 1.04074 D22 3.07526 -0.00137 -0.00036 0.00133 0.00105 3.07631 D23 3.08103 -0.00113 0.00543 -0.01981 -0.01444 3.06659 D24 -1.08503 -0.00032 0.00508 -0.02221 -0.01717 -1.10220 D25 0.95458 -0.00095 0.00429 -0.02543 -0.02122 0.93336 D26 1.02472 -0.00059 0.00502 -0.01097 -0.00601 1.01872 D27 -3.14134 0.00023 0.00467 -0.01337 -0.00874 3.13311 D28 -1.10173 -0.00041 0.00388 -0.01659 -0.01279 -1.11452 D29 0.69164 -0.00046 0.00038 -0.00208 -0.00179 0.68986 D30 2.89749 -0.00129 0.00624 -0.06407 -0.05785 2.83964 D31 -1.37066 -0.00112 0.00694 -0.06132 -0.05457 -1.42523 D32 -1.42085 -0.00046 0.00154 -0.00460 -0.00306 -1.42391 D33 0.78500 -0.00129 0.00740 -0.06658 -0.05913 0.72587 D34 2.80003 -0.00112 0.00810 -0.06383 -0.05585 2.74419 D35 2.82563 0.00017 0.00194 0.00053 0.00249 2.82811 D36 -1.25171 -0.00066 0.00780 -0.06145 -0.05358 -1.30529 D37 0.76333 -0.00049 0.00850 -0.05870 -0.05030 0.71303 D38 -0.20111 -0.00036 -0.01097 0.02176 0.01088 -0.19023 D39 2.99959 0.00002 -0.00299 -0.06706 -0.07054 2.92905 D40 -2.39352 -0.00006 -0.01582 0.07155 0.05553 -2.33799 D41 0.80718 0.00032 -0.00784 -0.01727 -0.02589 0.78129 D42 1.88543 -0.00003 -0.01493 0.06413 0.04961 1.93504 D43 -1.19706 0.00034 -0.00695 -0.02470 -0.03181 -1.22887 Item Value Threshold Converged? Maximum Force 0.037419 0.000450 NO RMS Force 0.004259 0.000300 NO Maximum Displacement 0.126365 0.001800 NO RMS Displacement 0.036997 0.001200 NO Predicted change in Energy=-2.754564D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.639106 0.041576 0.017236 2 6 0 -2.139068 0.018395 -0.083914 3 6 0 -1.566049 1.442539 -0.021778 4 6 0 -2.103043 2.162724 1.225541 5 6 0 -3.636828 2.280415 1.162849 6 6 0 -4.309117 1.050833 0.611896 7 1 0 -0.461827 1.416454 -0.030857 8 1 0 -1.749951 -0.587566 0.768779 9 1 0 -1.793711 -0.495713 -0.996688 10 1 0 -4.144666 -0.839983 -0.372726 11 1 0 -1.807665 1.604513 2.134512 12 1 0 -1.648228 3.166078 1.321687 13 1 0 -4.033557 2.505709 2.169840 14 1 0 -3.917210 3.152449 0.523123 15 1 0 -5.390373 1.018059 0.746062 16 1 0 -1.874571 2.004228 -0.924406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503624 0.000000 3 C 2.502356 1.536358 0.000000 4 C 2.884226 2.512790 1.537151 0.000000 5 C 2.514922 2.985705 2.528538 1.539571 0.000000 6 C 1.349494 2.501838 2.842429 2.545511 1.505787 7 H 3.462327 2.184152 1.104568 2.197509 3.500285 8 H 2.128273 1.116103 2.186350 2.810231 3.455562 9 H 2.173064 1.103057 2.181536 3.478688 3.970839 10 H 1.088489 2.200602 3.461551 3.967232 3.514651 11 H 3.206214 2.747182 2.175822 1.106831 2.178717 12 H 3.927811 3.482032 2.186834 1.105812 2.182695 13 H 3.295640 3.854247 3.467292 2.176287 1.105523 14 H 3.163983 3.654117 2.957814 2.182693 1.117276 15 H 2.133457 3.501310 3.923674 3.513787 2.200494 16 H 2.802191 2.172537 1.106985 2.167854 2.745626 6 7 8 9 10 6 C 0.000000 7 H 3.917711 0.000000 8 H 3.042745 2.512923 0.000000 9 H 3.362531 2.522524 1.768397 0.000000 10 H 2.138156 4.332630 2.664846 2.456591 0.000000 11 H 2.980300 2.556457 2.583364 3.770353 4.209914 12 H 3.472520 2.509604 3.795511 4.336444 5.015153 13 H 2.149369 4.334374 4.092209 4.904319 4.203646 14 H 2.139687 3.906436 4.329557 4.486441 4.098023 15 H 1.090041 5.005286 3.978846 4.273717 2.501158 16 H 3.032524 1.771935 3.098354 2.502292 3.680654 11 12 13 14 15 11 H 0.000000 12 H 1.767651 0.000000 13 H 2.401666 2.616342 0.000000 14 H 3.072924 2.405446 1.772988 0.000000 15 H 3.886839 4.353043 2.466008 2.602985 0.000000 16 H 3.085649 2.538910 3.806187 2.754292 4.015453 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 -0.763133 -1.262778 -0.008129 2 6 0 -1.481129 0.047975 -0.173336 3 6 0 -0.626849 1.208780 0.358767 4 6 0 0.765990 1.166426 -0.290107 5 6 0 1.488594 -0.145242 0.067175 6 6 0 0.581657 -1.347264 0.066279 7 1 0 -1.129789 2.175135 0.176338 8 1 0 -1.683561 0.190137 -1.261682 9 1 0 -2.470028 0.042632 0.315321 10 1 0 -1.400654 -2.145032 -0.009342 11 1 0 0.668027 1.251987 -1.389270 12 1 0 1.371641 2.034022 0.031271 13 1 0 2.329049 -0.308722 -0.632176 14 1 0 1.949653 -0.051882 1.080593 15 1 0 1.092301 -2.309355 0.108846 16 1 0 -0.517426 1.113688 1.456218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7076400 4.5307361 2.5520002 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3944054212 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\hrc115\3rd Year\Transition States\hrc115_daprod3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998993 0.001470 -0.003270 -0.044717 Ang= 5.14 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) = -0.522593961310E-02 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9998 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 -0.005623906 0.009025350 0.008100812 2 6 -0.001871150 0.000528511 0.002494678 3 6 -0.000038376 0.000444845 0.001069364 4 6 0.000033250 -0.000274985 -0.000893373 5 6 -0.001228685 0.000052705 -0.004236070 6 6 0.009008666 -0.010455090 -0.003367678 7 1 -0.000896490 0.000392175 0.001331559 8 1 0.000113547 0.001131530 -0.001970033 9 1 -0.001315966 0.000030441 -0.001436825 10 1 -0.000225629 0.001787038 0.000018098 11 1 -0.000164270 0.000025246 -0.000135301 12 1 -0.000393640 -0.000679914 -0.000530830 13 1 -0.000436207 0.000017751 0.000831337 14 1 0.000626090 -0.002775979 0.001657221 15 1 0.001508231 0.000847116 -0.002014345 16 1 0.000904537 -0.000096742 -0.000918615 ------------------------------------------------------------------- Cartesian Forces: Max 0.010455090 RMS 0.003056865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015567867 RMS 0.001897536 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.67D-03 DEPred=-2.75D-03 R= 6.06D-01 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 4.0363D+00 1.1749D+00 Trust test= 6.06D-01 RLast= 3.92D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00557 0.00602 0.00656 0.00841 0.01281 Eigenvalues --- 0.02738 0.03589 0.04217 0.04430 0.05062 Eigenvalues --- 0.05430 0.05875 0.06191 0.07365 0.07986 Eigenvalues --- 0.08123 0.09178 0.09498 0.09600 0.11694 Eigenvalues --- 0.12181 0.15878 0.15968 0.18383 0.18582 Eigenvalues --- 0.22009 0.28785 0.29364 0.29905 0.30338 Eigenvalues --- 0.30838 0.31176 0.31294 0.31384 0.31410 Eigenvalues --- 0.31420 0.31454 0.31463 0.31469 0.31482 Eigenvalues --- 0.31716 0.72948 RFO step: Lambda=-7.67271330D-04 EMin= 5.57457498D-03 Quartic linear search produced a step of -0.22045. Iteration 1 RMS(Cart)= 0.02053656 RMS(Int)= 0.00042135 Iteration 2 RMS(Cart)= 0.00047727 RMS(Int)= 0.00010028 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00010028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84144 -0.00219 -0.00012 -0.00345 -0.00354 2.83789 R2 2.55017 -0.01557 -0.01585 -0.00018 -0.01597 2.53421 R3 2.05695 -0.00135 -0.00403 0.00204 -0.00200 2.05495 R4 2.90330 -0.00082 0.00113 0.00168 0.00274 2.90603 R5 2.10913 -0.00208 -0.00005 -0.00661 -0.00666 2.10247 R6 2.08448 0.00076 -0.00194 0.00422 0.00229 2.08676 R7 2.90479 -0.00257 0.00053 -0.00194 -0.00144 2.90335 R8 2.08733 -0.00092 -0.00002 -0.00339 -0.00341 2.08392 R9 2.09190 0.00045 -0.00348 0.00520 0.00172 2.09362 R10 2.90937 -0.00143 -0.00150 0.00008 -0.00145 2.90792 R11 2.09161 -0.00017 -0.00025 -0.00074 -0.00099 2.09062 R12 2.08968 -0.00082 -0.00140 -0.00112 -0.00252 2.08716 R13 2.84552 -0.00305 -0.00118 -0.00901 -0.01014 2.83538 R14 2.08914 0.00092 -0.00207 0.00496 0.00289 2.09203 R15 2.11135 -0.00327 0.00102 -0.01171 -0.01069 2.10066 R16 2.05988 -0.00177 -0.00238 -0.00023 -0.00261 2.05727 A1 2.13706 0.00094 -0.00295 0.00739 0.00411 2.14117 A2 2.01171 0.00049 0.00138 0.00346 0.00446 2.01617 A3 2.13290 -0.00139 0.00181 -0.00851 -0.00708 2.12582 A4 1.93379 -0.00006 0.00041 0.00817 0.00853 1.94232 A5 1.88051 0.00031 -0.00138 0.00721 0.00591 1.88642 A6 1.95540 -0.00060 0.00123 -0.01466 -0.01332 1.94208 A7 1.92020 -0.00019 -0.00581 0.00110 -0.00476 1.91544 A8 1.92701 0.00033 0.00635 -0.00503 0.00142 1.92843 A9 1.84419 0.00022 -0.00145 0.00343 0.00193 1.84612 A10 1.91434 -0.00143 -0.00630 0.00912 0.00267 1.91701 A11 1.92904 0.00122 0.00034 -0.00050 -0.00001 1.92904 A12 1.91072 -0.00007 0.00369 -0.00129 0.00234 1.91306 A13 1.94654 -0.00005 -0.00166 -0.00889 -0.01046 1.93608 A14 1.90346 0.00065 0.00397 0.00372 0.00770 1.91115 A15 1.85865 -0.00027 0.00030 -0.00241 -0.00210 1.85655 A16 1.92923 -0.00167 -0.00311 0.00542 0.00220 1.93142 A17 1.91439 0.00090 0.00041 -0.00033 0.00014 1.91453 A18 1.93048 -0.00001 0.00090 -0.00358 -0.00267 1.92781 A19 1.91544 0.00002 0.00188 -0.00342 -0.00155 1.91389 A20 1.92189 0.00096 0.00001 0.00013 0.00021 1.92211 A21 1.85088 -0.00012 0.00009 0.00154 0.00162 1.85250 A22 1.97934 -0.00025 0.00157 -0.00454 -0.00290 1.97644 A23 1.91346 0.00035 0.00230 0.00174 0.00420 1.91767 A24 1.91027 0.00008 -0.00298 0.00468 0.00172 1.91199 A25 1.91715 -0.00027 0.00710 -0.00692 0.00025 1.91740 A26 1.89209 0.00009 -0.00833 0.00375 -0.00454 1.88755 A27 1.84671 0.00003 -0.00026 0.00180 0.00144 1.84816 A28 2.15347 0.00217 0.00217 0.00316 0.00521 2.15868 A29 2.12262 -0.00119 0.00225 -0.00523 -0.00318 2.11944 A30 2.00688 -0.00096 -0.00471 0.00273 -0.00219 2.00469 D1 -0.43218 0.00035 -0.01458 0.06353 0.04905 -0.38313 D2 1.66921 0.00028 -0.02226 0.07425 0.05210 1.72131 D3 -2.59274 0.00040 -0.02417 0.07469 0.05063 -2.54212 D4 2.76738 -0.00046 -0.02064 0.01905 -0.00166 2.76573 D5 -1.41442 -0.00052 -0.02833 0.02977 0.00140 -1.41302 D6 0.60682 -0.00040 -0.03024 0.03020 -0.00008 0.60674 D7 0.05975 -0.00043 0.00920 -0.04321 -0.03396 0.02579 D8 -3.05809 -0.00133 -0.01013 -0.07903 -0.08890 3.13619 D9 3.13938 0.00050 0.01567 0.00479 0.02029 -3.12351 D10 0.02154 -0.00040 -0.00366 -0.03103 -0.03465 -0.01311 D11 0.92476 -0.00032 0.01091 -0.04863 -0.03770 0.88706 D12 3.07803 -0.00055 0.00487 -0.05396 -0.04909 3.02894 D13 -1.16317 -0.00020 0.00770 -0.05797 -0.05025 -1.21342 D14 -1.15284 -0.00055 0.01597 -0.06340 -0.04737 -1.20021 D15 1.00043 -0.00078 0.00994 -0.06873 -0.05876 0.94167 D16 3.04242 -0.00043 0.01277 -0.07274 -0.05992 2.98250 D17 3.10152 -0.00090 0.01756 -0.06527 -0.04773 3.05379 D18 -1.02840 -0.00113 0.01153 -0.07060 -0.05911 -1.08751 D19 1.01360 -0.00078 0.01436 -0.07461 -0.06028 0.95332 D20 -1.07365 0.00087 -0.00173 0.01250 0.01081 -1.06284 D21 1.04074 0.00041 -0.00112 0.01151 0.01038 1.05112 D22 3.07631 0.00080 -0.00023 0.01108 0.01087 3.08717 D23 3.06659 0.00036 0.00318 0.01279 0.01604 3.08263 D24 -1.10220 -0.00011 0.00378 0.01180 0.01561 -1.08660 D25 0.93336 0.00028 0.00468 0.01138 0.01609 0.94945 D26 1.01872 0.00032 0.00132 0.01871 0.02008 1.03879 D27 3.13311 -0.00014 0.00193 0.01771 0.01965 -3.13043 D28 -1.11452 0.00025 0.00282 0.01729 0.02013 -1.09439 D29 0.68986 0.00048 0.00039 0.00883 0.00926 0.69912 D30 2.83964 0.00021 0.01275 -0.00207 0.01068 2.85032 D31 -1.42523 0.00048 0.01203 0.00372 0.01578 -1.40945 D32 -1.42391 0.00043 0.00068 0.00798 0.00869 -1.41522 D33 0.72587 0.00015 0.01303 -0.00292 0.01011 0.73598 D34 2.74419 0.00043 0.01231 0.00287 0.01522 2.75940 D35 2.82811 0.00000 -0.00055 0.00805 0.00752 2.83563 D36 -1.30529 -0.00028 0.01181 -0.00286 0.00893 -1.29635 D37 0.71303 0.00000 0.01109 0.00294 0.01404 0.72707 D38 -0.19023 -0.00019 -0.00240 0.00546 0.00301 -0.18722 D39 2.92905 0.00065 0.01555 0.03902 0.05465 2.98370 D40 -2.33799 -0.00026 -0.01224 0.01163 -0.00059 -2.33857 D41 0.78129 0.00058 0.00571 0.04518 0.05106 0.83235 D42 1.93504 -0.00019 -0.01094 0.01111 0.00007 1.93511 D43 -1.22887 0.00065 0.00701 0.04467 0.05172 -1.17715 Item Value Threshold Converged? Maximum Force 0.015568 0.000450 NO RMS Force 0.001898 0.000300 NO Maximum Displacement 0.069224 0.001800 NO RMS Displacement 0.020544 0.001200 NO Predicted change in Energy=-5.675602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.636585 0.031743 0.050828 2 6 0 -2.141406 0.020292 -0.089011 3 6 0 -1.563010 1.443342 -0.016654 4 6 0 -2.105464 2.163973 1.227099 5 6 0 -3.638736 2.277632 1.163253 6 6 0 -4.302162 1.043033 0.627628 7 1 0 -0.460740 1.412557 -0.004679 8 1 0 -1.722173 -0.598234 0.735309 9 1 0 -1.830343 -0.476281 -1.024992 10 1 0 -4.150548 -0.842318 -0.342065 11 1 0 -1.811022 1.608916 2.137665 12 1 0 -1.653476 3.167476 1.319614 13 1 0 -4.040637 2.515141 2.167060 14 1 0 -3.921519 3.132947 0.511968 15 1 0 -5.387351 1.032544 0.713854 16 1 0 -1.849799 2.007946 -0.925723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501748 0.000000 3 C 2.509359 1.537807 0.000000 4 C 2.876517 2.515712 1.536387 0.000000 5 C 2.506294 2.984249 2.529201 1.538804 0.000000 6 C 1.341044 2.495684 2.842235 2.537982 1.500420 7 H 3.463484 2.184068 1.102764 2.187926 3.494578 8 H 2.128464 1.112580 2.181471 2.831705 3.482377 9 H 2.162866 1.104267 2.184758 3.481170 3.955090 10 H 1.087431 2.201087 3.467778 3.960104 3.501716 11 H 3.189834 2.755171 2.174860 1.106307 2.176511 12 H 3.921142 3.482394 2.183216 1.104477 2.181176 13 H 3.287698 3.862798 3.472175 2.179849 1.107052 14 H 3.148221 3.635739 2.949029 2.179077 1.111621 15 H 2.122825 3.493624 3.915097 3.509179 2.193139 16 H 2.837540 2.176210 1.107896 2.173557 2.763484 6 7 8 9 10 6 C 0.000000 7 H 3.910612 0.000000 8 H 3.059689 2.486378 0.000000 9 H 3.339065 2.546480 1.767833 0.000000 10 H 2.125521 4.337392 2.667830 2.446164 0.000000 11 H 2.967526 2.539972 2.616487 3.788247 4.198927 12 H 3.465204 2.501222 3.811391 4.336522 5.007493 13 H 2.146008 4.329874 4.137426 4.901347 4.192889 14 H 2.127441 3.899186 4.336901 4.445423 4.072413 15 H 1.088660 4.993215 4.011662 4.237033 2.481885 16 H 3.059092 1.769829 3.093136 2.486286 3.709192 11 12 13 14 15 11 H 0.000000 12 H 1.767241 0.000000 13 H 2.406926 2.615769 0.000000 14 H 3.069163 2.407801 1.770651 0.000000 15 H 3.892245 4.343582 2.474579 2.569263 0.000000 16 H 3.089511 2.534677 3.823915 2.761269 4.019191 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 -0.739455 -1.272426 -0.028060 2 6 0 -1.482950 0.025574 -0.160942 3 6 0 -0.641813 1.205905 0.353020 4 6 0 0.751989 1.172979 -0.292514 5 6 0 1.488265 -0.128354 0.071284 6 6 0 0.597114 -1.335422 0.061449 7 1 0 -1.149826 2.162308 0.144917 8 1 0 -1.724843 0.176489 -1.236371 9 1 0 -2.454415 -0.013747 0.362619 10 1 0 -1.357401 -2.167132 -0.015820 11 1 0 0.655657 1.251224 -1.391838 12 1 0 1.345970 2.047719 0.026683 13 1 0 2.340143 -0.284192 -0.618343 14 1 0 1.931675 -0.033584 1.086226 15 1 0 1.115157 -2.287608 0.162220 16 1 0 -0.541019 1.138984 1.454290 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7136182 4.5440942 2.5552891 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4941379530 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\hrc115\3rd Year\Transition States\hrc115_daprod3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000871 -0.000132 -0.006583 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.585084354077E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9997 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 -0.001826158 0.003953616 0.001090074 2 6 -0.000394028 0.000027734 0.002445548 3 6 -0.000939388 -0.000132614 0.000362978 4 6 -0.000351584 -0.000133126 -0.000677259 5 6 0.000216117 0.000722393 -0.001178706 6 6 0.002105649 -0.004194408 -0.002515538 7 1 0.000290408 -0.000077653 0.000665140 8 1 0.000517996 0.000099717 -0.000749367 9 1 -0.000634485 0.000382061 -0.001062535 10 1 0.000179972 -0.000053993 0.000292821 11 1 0.000028315 -0.000185934 0.000111495 12 1 -0.000119487 0.000035619 -0.000256196 13 1 0.000163344 0.000013682 0.000487171 14 1 0.000159052 0.000082416 0.000349988 15 1 0.000148747 -0.000183219 0.000593371 16 1 0.000455530 -0.000356291 0.000041015 ------------------------------------------------------------------- Cartesian Forces: Max 0.004194408 RMS 0.001142897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004502669 RMS 0.000565865 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -6.25D-04 DEPred=-5.68D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 4.0363D+00 7.1282D-01 Trust test= 1.10D+00 RLast= 2.38D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00413 0.00584 0.00693 0.00848 0.01547 Eigenvalues --- 0.02610 0.03647 0.04222 0.04419 0.05051 Eigenvalues --- 0.05424 0.05867 0.06129 0.07407 0.08010 Eigenvalues --- 0.08138 0.09268 0.09572 0.09651 0.11719 Eigenvalues --- 0.12197 0.15914 0.16008 0.18523 0.18739 Eigenvalues --- 0.21992 0.28375 0.29337 0.29920 0.30654 Eigenvalues --- 0.30877 0.31179 0.31255 0.31379 0.31392 Eigenvalues --- 0.31437 0.31457 0.31466 0.31477 0.31643 Eigenvalues --- 0.32581 0.66232 RFO step: Lambda=-3.93651462D-04 EMin= 4.13284055D-03 Quartic linear search produced a step of 0.19139. Iteration 1 RMS(Cart)= 0.02787437 RMS(Int)= 0.00052129 Iteration 2 RMS(Cart)= 0.00057001 RMS(Int)= 0.00009101 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83789 -0.00057 -0.00068 -0.00234 -0.00304 2.83486 R2 2.53421 -0.00450 -0.00306 -0.00819 -0.01118 2.52302 R3 2.05495 -0.00015 -0.00038 0.00199 0.00161 2.05656 R4 2.90603 -0.00088 0.00052 -0.00291 -0.00249 2.90354 R5 2.10247 -0.00042 -0.00127 -0.00272 -0.00400 2.09847 R6 2.08676 0.00055 0.00044 0.00361 0.00405 2.09081 R7 2.90335 -0.00122 -0.00028 -0.00490 -0.00521 2.89815 R8 2.08392 0.00030 -0.00065 0.00030 -0.00035 2.08358 R9 2.09362 -0.00033 0.00033 0.00083 0.00116 2.09478 R10 2.90792 -0.00060 -0.00028 -0.00263 -0.00290 2.90502 R11 2.09062 0.00019 -0.00019 0.00061 0.00042 2.09104 R12 2.08716 -0.00004 -0.00048 -0.00007 -0.00055 2.08661 R13 2.83538 0.00073 -0.00194 0.00049 -0.00136 2.83402 R14 2.09203 0.00039 0.00055 0.00315 0.00371 2.09573 R15 2.10066 -0.00018 -0.00205 -0.00316 -0.00521 2.09545 R16 2.05727 -0.00010 -0.00050 0.00083 0.00033 2.05760 A1 2.14117 0.00039 0.00079 0.00647 0.00700 2.14817 A2 2.01617 -0.00030 0.00085 -0.00542 -0.00456 2.01161 A3 2.12582 -0.00009 -0.00136 -0.00116 -0.00251 2.12331 A4 1.94232 0.00010 0.00163 0.00590 0.00706 1.94938 A5 1.88642 0.00034 0.00113 0.01129 0.01247 1.89889 A6 1.94208 -0.00032 -0.00255 -0.01373 -0.01619 1.92589 A7 1.91544 -0.00016 -0.00091 0.00576 0.00476 1.92021 A8 1.92843 -0.00011 0.00027 -0.01205 -0.01166 1.91678 A9 1.84612 0.00016 0.00037 0.00352 0.00392 1.85004 A10 1.91701 -0.00018 0.00051 0.01163 0.01177 1.92878 A11 1.92904 0.00017 0.00000 -0.00132 -0.00114 1.92790 A12 1.91306 -0.00008 0.00045 -0.00449 -0.00402 1.90904 A13 1.93608 -0.00001 -0.00200 -0.00571 -0.00762 1.92847 A14 1.91115 0.00008 0.00147 -0.00042 0.00117 1.91232 A15 1.85655 0.00003 -0.00040 -0.00021 -0.00067 1.85588 A16 1.93142 -0.00018 0.00042 0.00652 0.00679 1.93821 A17 1.91453 -0.00001 0.00003 -0.00099 -0.00091 1.91361 A18 1.92781 0.00004 -0.00051 -0.00364 -0.00410 1.92371 A19 1.91389 -0.00003 -0.00030 -0.00340 -0.00370 1.91018 A20 1.92211 0.00011 0.00004 -0.00060 -0.00046 1.92165 A21 1.85250 0.00008 0.00031 0.00183 0.00211 1.85461 A22 1.97644 -0.00034 -0.00056 -0.00410 -0.00483 1.97161 A23 1.91767 -0.00031 0.00080 -0.00903 -0.00827 1.90940 A24 1.91199 0.00016 0.00033 0.00651 0.00686 1.91885 A25 1.91740 0.00024 0.00005 -0.00665 -0.00664 1.91076 A26 1.88755 0.00031 -0.00087 0.01339 0.01255 1.90009 A27 1.84816 -0.00002 0.00028 0.00063 0.00094 1.84909 A28 2.15868 0.00026 0.00100 0.00063 0.00144 2.16012 A29 2.11944 -0.00002 -0.00061 0.00155 0.00086 2.12030 A30 2.00469 -0.00023 -0.00042 -0.00152 -0.00201 2.00267 D1 -0.38313 -0.00011 0.00939 0.02741 0.03687 -0.34626 D2 1.72131 -0.00002 0.00997 0.04540 0.05547 1.77678 D3 -2.54212 0.00020 0.00969 0.04874 0.05849 -2.48362 D4 2.76573 0.00012 -0.00032 0.04470 0.04440 2.81013 D5 -1.41302 0.00021 0.00027 0.06269 0.06300 -1.35002 D6 0.60674 0.00044 -0.00001 0.06603 0.06602 0.67276 D7 0.02579 0.00028 -0.00650 0.00764 0.00119 0.02698 D8 3.13619 0.00043 -0.01701 0.03448 0.01751 -3.12949 D9 -3.12351 0.00003 0.00388 -0.01073 -0.00681 -3.13033 D10 -0.01311 0.00018 -0.00663 0.01611 0.00950 -0.00361 D11 0.88706 -0.00008 -0.00722 -0.04079 -0.04800 0.83906 D12 3.02894 -0.00010 -0.00939 -0.04099 -0.05040 2.97855 D13 -1.21342 -0.00002 -0.00962 -0.04472 -0.05429 -1.26770 D14 -1.20021 -0.00047 -0.00907 -0.06235 -0.07140 -1.27162 D15 0.94167 -0.00049 -0.01125 -0.06256 -0.07380 0.86788 D16 2.98250 -0.00040 -0.01147 -0.06628 -0.07769 2.90481 D17 3.05379 -0.00051 -0.00913 -0.06300 -0.07215 2.98164 D18 -1.08751 -0.00053 -0.01131 -0.06321 -0.07455 -1.16206 D19 0.95332 -0.00045 -0.01154 -0.06694 -0.07844 0.87488 D20 -1.06284 0.00024 0.00207 0.02041 0.02257 -1.04027 D21 1.05112 0.00009 0.00199 0.01972 0.02173 1.07285 D22 3.08717 0.00020 0.00208 0.01922 0.02135 3.10852 D23 3.08263 0.00015 0.00307 0.01796 0.02113 3.10376 D24 -1.08660 0.00000 0.00299 0.01727 0.02029 -1.06631 D25 0.94945 0.00011 0.00308 0.01677 0.01991 0.96936 D26 1.03879 0.00008 0.00384 0.02186 0.02574 1.06453 D27 -3.13043 -0.00007 0.00376 0.02117 0.02490 -3.10554 D28 -1.09439 0.00004 0.00385 0.02067 0.02452 -1.06987 D29 0.69912 0.00006 0.00177 0.01028 0.01199 0.71111 D30 2.85032 -0.00011 0.00204 -0.00808 -0.00605 2.84427 D31 -1.40945 -0.00022 0.00302 -0.00873 -0.00574 -1.41518 D32 -1.41522 0.00020 0.00166 0.00954 0.01120 -1.40402 D33 0.73598 0.00003 0.00193 -0.00882 -0.00684 0.72914 D34 2.75940 -0.00009 0.00291 -0.00947 -0.00653 2.75287 D35 2.83563 0.00006 0.00144 0.00966 0.01107 2.84671 D36 -1.29635 -0.00011 0.00171 -0.00869 -0.00697 -1.30332 D37 0.72707 -0.00022 0.00269 -0.00934 -0.00666 0.72041 D38 -0.18722 -0.00026 0.00058 -0.02608 -0.02551 -0.21274 D39 2.98370 -0.00040 0.01046 -0.05137 -0.04088 2.94282 D40 -2.33857 0.00022 -0.00011 -0.00641 -0.00656 -2.34514 D41 0.83235 0.00007 0.00977 -0.03171 -0.02193 0.81043 D42 1.93511 -0.00006 0.00001 -0.01104 -0.01104 1.92407 D43 -1.17715 -0.00020 0.00990 -0.03633 -0.02640 -1.20355 Item Value Threshold Converged? Maximum Force 0.004503 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.095763 0.001800 NO RMS Displacement 0.027849 0.001200 NO Predicted change in Energy=-2.259340D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.636078 0.031910 0.062755 2 6 0 -2.144741 0.022268 -0.099249 3 6 0 -1.553695 1.437132 -0.001156 4 6 0 -2.113068 2.169360 1.224802 5 6 0 -3.643950 2.285988 1.147411 6 6 0 -4.300553 1.039234 0.634013 7 1 0 -0.452967 1.392684 0.044746 8 1 0 -1.703853 -0.629098 0.684634 9 1 0 -1.865940 -0.434516 -1.067628 10 1 0 -4.149104 -0.853596 -0.307434 11 1 0 -1.831286 1.623115 2.144923 12 1 0 -1.659839 3.172647 1.309789 13 1 0 -4.046142 2.528966 2.151958 14 1 0 -3.925921 3.135401 0.492757 15 1 0 -5.383088 1.014093 0.748226 16 1 0 -1.804744 2.005122 -0.919392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500141 0.000000 3 C 2.512976 1.536489 0.000000 4 C 2.870297 2.522721 1.533632 0.000000 5 C 2.501480 2.987678 2.531586 1.537268 0.000000 6 C 1.335127 2.493877 2.847278 2.532056 1.499700 7 H 3.461823 2.181942 1.102581 2.179838 3.492311 8 H 2.134750 1.110465 2.182238 2.879342 3.532119 9 H 2.151442 1.106408 2.176678 3.477999 3.933047 10 H 1.088282 2.197260 3.475255 3.953664 3.496962 11 H 3.181922 2.774397 2.171935 1.106529 2.172598 12 H 3.914695 3.485026 2.177579 1.104185 2.179273 13 H 3.281495 3.868694 3.469912 2.173869 1.109013 14 H 3.146516 3.635199 2.958974 2.180726 1.108866 15 H 2.118159 3.491250 3.924894 3.500686 2.191270 16 H 2.865652 2.172543 1.108511 2.172466 2.780871 6 7 8 9 10 6 C 0.000000 7 H 3.908462 0.000000 8 H 3.086867 2.462067 0.000000 9 H 3.315850 2.563694 1.770467 0.000000 10 H 2.119450 4.339497 2.648368 2.442614 0.000000 11 H 2.953141 2.522619 2.687220 3.815171 4.185742 12 H 3.461429 2.495023 3.853054 4.325068 5.002248 13 H 2.142004 4.317682 4.196752 4.888889 4.183412 14 H 2.134062 3.911418 4.375598 4.407111 4.074582 15 H 1.088834 4.994428 4.029999 4.214988 2.474954 16 H 3.094362 1.769730 3.085806 2.444903 3.747371 11 12 13 14 15 11 H 0.000000 12 H 1.768585 0.000000 13 H 2.392948 2.611133 0.000000 14 H 3.066620 2.409161 1.770639 0.000000 15 H 3.864838 4.340195 2.460230 2.586223 0.000000 16 H 3.088149 2.520587 3.838160 2.787668 4.070337 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 -0.714346 -1.282487 -0.031455 2 6 0 -1.486649 -0.001539 -0.146108 3 6 0 -0.662286 1.203409 0.332770 4 6 0 0.737627 1.179610 -0.293094 5 6 0 1.490165 -0.106158 0.085956 6 6 0 0.617159 -1.325225 0.057046 7 1 0 -1.178948 2.145967 0.087151 8 1 0 -1.788162 0.140933 -1.205317 9 1 0 -2.427369 -0.066406 0.432664 10 1 0 -1.315650 -2.189532 -0.039333 11 1 0 0.653861 1.246335 -1.394429 12 1 0 1.314051 2.065196 0.027369 13 1 0 2.346949 -0.248442 -0.603672 14 1 0 1.928580 -0.003018 1.099236 15 1 0 1.152293 -2.270813 0.128137 16 1 0 -0.575622 1.174114 1.437500 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7211889 4.5460784 2.5512609 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5170312681 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\hrc115\3rd Year\Transition States\hrc115_daprod3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.001725 -0.000322 -0.007870 Ang= 0.92 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) = -0.607341041723E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9997 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 0.000674052 -0.002166073 -0.000681947 2 6 0.000314154 0.000061799 -0.000376390 3 6 -0.000412778 0.000431126 -0.000850710 4 6 0.000000860 0.000248465 0.000208193 5 6 0.000067992 0.000133393 0.001402765 6 6 -0.001960616 0.001169951 0.000610724 7 1 0.000791452 -0.000271771 0.000235739 8 1 0.000001140 0.000039176 -0.000097718 9 1 0.000088915 -0.000271034 -0.000447286 10 1 0.000204825 -0.000221271 0.000036345 11 1 0.000231160 -0.000214822 0.000204264 12 1 0.000035017 0.000381838 0.000079764 13 1 -0.000051260 0.000472447 -0.000078972 14 1 -0.000076765 0.000213280 -0.000563643 15 1 -0.000235080 0.000155793 -0.000005147 16 1 0.000326931 -0.000162296 0.000324020 ------------------------------------------------------------------- Cartesian Forces: Max 0.002166073 RMS 0.000594605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002875983 RMS 0.000408934 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -2.23D-04 DEPred=-2.26D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 4.0363D+00 7.9594D-01 Trust test= 9.85D-01 RLast= 2.65D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00287 0.00586 0.00700 0.00839 0.01524 Eigenvalues --- 0.02954 0.03617 0.04257 0.04411 0.05044 Eigenvalues --- 0.05404 0.05852 0.06038 0.07483 0.08117 Eigenvalues --- 0.08194 0.09314 0.09595 0.09602 0.11738 Eigenvalues --- 0.12225 0.15900 0.16011 0.18626 0.18859 Eigenvalues --- 0.22003 0.28512 0.29402 0.29973 0.30664 Eigenvalues --- 0.30840 0.31126 0.31252 0.31380 0.31396 Eigenvalues --- 0.31437 0.31460 0.31466 0.31484 0.32000 Eigenvalues --- 0.33020 0.81019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-2.32615988D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05737 -0.05737 Iteration 1 RMS(Cart)= 0.01567767 RMS(Int)= 0.00013471 Iteration 2 RMS(Cart)= 0.00016511 RMS(Int)= 0.00003770 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83486 0.00069 -0.00017 0.00178 0.00159 2.83645 R2 2.52302 0.00288 -0.00064 0.00188 0.00125 2.52428 R3 2.05656 0.00007 0.00009 -0.00006 0.00004 2.05659 R4 2.90354 0.00049 -0.00014 0.00210 0.00192 2.90547 R5 2.09847 -0.00009 -0.00023 -0.00160 -0.00183 2.09664 R6 2.09081 0.00053 0.00023 0.00269 0.00293 2.09373 R7 2.89815 0.00092 -0.00030 0.00221 0.00191 2.90006 R8 2.08358 0.00081 -0.00002 0.00248 0.00246 2.08603 R9 2.09478 -0.00043 0.00007 -0.00108 -0.00102 2.09376 R10 2.90502 0.00073 -0.00017 0.00149 0.00133 2.90635 R11 2.09104 0.00033 0.00002 0.00113 0.00116 2.09219 R12 2.08661 0.00037 -0.00003 0.00100 0.00097 2.08758 R13 2.83402 0.00118 -0.00008 0.00232 0.00228 2.83630 R14 2.09573 0.00005 0.00021 0.00107 0.00128 2.09702 R15 2.09545 0.00052 -0.00030 -0.00004 -0.00034 2.09511 R16 2.05760 0.00023 0.00002 0.00028 0.00030 2.05790 A1 2.14817 -0.00017 0.00040 0.00240 0.00269 2.15086 A2 2.01161 -0.00018 -0.00026 -0.00183 -0.00203 2.00958 A3 2.12331 0.00035 -0.00014 -0.00055 -0.00064 2.12267 A4 1.94938 0.00022 0.00040 0.00626 0.00649 1.95587 A5 1.89889 -0.00014 0.00072 -0.00059 0.00018 1.89907 A6 1.92589 -0.00002 -0.00093 -0.00285 -0.00373 1.92217 A7 1.92021 -0.00016 0.00027 -0.00312 -0.00283 1.91738 A8 1.91678 0.00007 -0.00067 0.00023 -0.00036 1.91641 A9 1.85004 0.00001 0.00022 -0.00036 -0.00015 1.84989 A10 1.92878 0.00025 0.00068 0.00409 0.00461 1.93339 A11 1.92790 -0.00018 -0.00007 -0.00318 -0.00318 1.92472 A12 1.90904 -0.00001 -0.00023 0.00102 0.00080 1.90983 A13 1.92847 -0.00002 -0.00044 -0.00303 -0.00342 1.92504 A14 1.91232 -0.00010 0.00007 0.00131 0.00141 1.91374 A15 1.85588 0.00005 -0.00004 -0.00031 -0.00038 1.85550 A16 1.93821 0.00025 0.00039 0.00196 0.00228 1.94049 A17 1.91361 -0.00008 -0.00005 -0.00055 -0.00059 1.91302 A18 1.92371 -0.00009 -0.00024 -0.00103 -0.00124 1.92247 A19 1.91018 -0.00003 -0.00021 0.00040 0.00019 1.91037 A20 1.92165 -0.00010 -0.00003 -0.00124 -0.00123 1.92042 A21 1.85461 0.00004 0.00012 0.00040 0.00051 1.85512 A22 1.97161 0.00006 -0.00028 -0.00122 -0.00156 1.97005 A23 1.90940 0.00001 -0.00047 0.00151 0.00106 1.91046 A24 1.91885 -0.00006 0.00039 -0.00121 -0.00081 1.91804 A25 1.91076 0.00016 -0.00038 0.00354 0.00317 1.91392 A26 1.90009 -0.00015 0.00072 -0.00209 -0.00136 1.89874 A27 1.84909 -0.00003 0.00005 -0.00048 -0.00043 1.84867 A28 2.16012 -0.00041 0.00008 -0.00128 -0.00128 2.15884 A29 2.12030 0.00034 0.00005 0.00060 0.00067 2.12097 A30 2.00267 0.00007 -0.00012 0.00056 0.00046 2.00314 D1 -0.34626 0.00024 0.00212 0.02583 0.02798 -0.31828 D2 1.77678 0.00009 0.00318 0.02556 0.02875 1.80553 D3 -2.48362 0.00000 0.00336 0.02321 0.02660 -2.45703 D4 2.81013 0.00016 0.00255 0.02400 0.02658 2.83671 D5 -1.35002 0.00001 0.00361 0.02373 0.02735 -1.32268 D6 0.67276 -0.00007 0.00379 0.02138 0.02519 0.69795 D7 0.02698 -0.00013 0.00007 -0.00562 -0.00552 0.02146 D8 -3.12949 -0.00018 0.00100 -0.01599 -0.01497 3.13872 D9 -3.13033 -0.00006 -0.00039 -0.00368 -0.00404 -3.13437 D10 -0.00361 -0.00011 0.00055 -0.01406 -0.01349 -0.01710 D11 0.83906 -0.00019 -0.00275 -0.02686 -0.02962 0.80943 D12 2.97855 -0.00017 -0.00289 -0.03009 -0.03299 2.94555 D13 -1.26770 -0.00021 -0.00311 -0.03172 -0.03482 -1.30253 D14 -1.27162 -0.00005 -0.00410 -0.02815 -0.03222 -1.30384 D15 0.86788 -0.00003 -0.00423 -0.03137 -0.03560 0.83228 D16 2.90481 -0.00008 -0.00446 -0.03300 -0.03743 2.86739 D17 2.98164 -0.00001 -0.00414 -0.02604 -0.03019 2.95145 D18 -1.16206 0.00001 -0.00428 -0.02927 -0.03356 -1.19562 D19 0.87488 -0.00004 -0.00450 -0.03089 -0.03539 0.83949 D20 -1.04027 0.00000 0.00130 0.00900 0.01033 -1.02993 D21 1.07285 0.00007 0.00125 0.01040 0.01165 1.08451 D22 3.10852 0.00002 0.00122 0.00996 0.01120 3.11972 D23 3.10376 0.00007 0.00121 0.01231 0.01356 3.11732 D24 -1.06631 0.00014 0.00116 0.01371 0.01488 -1.05143 D25 0.96936 0.00009 0.00114 0.01327 0.01443 0.98379 D26 1.06453 0.00008 0.00148 0.01370 0.01519 1.07972 D27 -3.10554 0.00015 0.00143 0.01509 0.01651 -3.08903 D28 -1.06987 0.00010 0.00141 0.01465 0.01606 -1.05381 D29 0.71111 -0.00003 0.00069 0.01165 0.01233 0.72344 D30 2.84427 0.00023 -0.00035 0.01645 0.01609 2.86036 D31 -1.41518 0.00016 -0.00033 0.01606 0.01573 -1.39946 D32 -1.40402 -0.00007 0.00064 0.01082 0.01147 -1.39255 D33 0.72914 0.00019 -0.00039 0.01562 0.01523 0.74437 D34 2.75287 0.00012 -0.00037 0.01522 0.01486 2.76773 D35 2.84671 -0.00004 0.00064 0.01082 0.01145 2.85816 D36 -1.30332 0.00022 -0.00040 0.01562 0.01522 -1.28811 D37 0.72041 0.00015 -0.00038 0.01523 0.01485 0.73526 D38 -0.21274 0.00002 -0.00146 -0.01386 -0.01532 -0.22806 D39 2.94282 0.00006 -0.00235 -0.00413 -0.00645 2.93637 D40 -2.34514 -0.00015 -0.00038 -0.01753 -0.01791 -2.36304 D41 0.81043 -0.00011 -0.00126 -0.00779 -0.00904 0.80139 D42 1.92407 -0.00012 -0.00063 -0.01774 -0.01837 1.90570 D43 -1.20355 -0.00007 -0.00151 -0.00800 -0.00950 -1.21305 Item Value Threshold Converged? Maximum Force 0.002876 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.057930 0.001800 NO RMS Displacement 0.015671 0.001200 NO Predicted change in Energy=-4.782610D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.636759 0.027329 0.072626 2 6 0 -2.146957 0.024984 -0.110220 3 6 0 -1.548791 1.436709 0.004498 4 6 0 -2.115879 2.170465 1.227259 5 6 0 -3.647005 2.288826 1.143585 6 6 0 -4.302695 1.034678 0.643686 7 1 0 -0.448062 1.381887 0.067303 8 1 0 -1.693815 -0.639577 0.653978 9 1 0 -1.883978 -0.415431 -1.092281 10 1 0 -4.147770 -0.864856 -0.284129 11 1 0 -1.838040 1.624977 2.149760 12 1 0 -1.662835 3.174375 1.312537 13 1 0 -4.052841 2.549442 2.142982 14 1 0 -3.924538 3.128045 0.474352 15 1 0 -5.385148 1.008233 0.759870 16 1 0 -1.779854 2.010624 -0.914651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500983 0.000000 3 C 2.520041 1.537507 0.000000 4 C 2.870416 2.528420 1.534644 0.000000 5 C 2.502284 2.991179 2.534980 1.537972 0.000000 6 C 1.335789 2.497011 2.855552 2.532338 1.500904 7 H 3.464483 2.181499 1.103881 2.179213 3.494876 8 H 2.134892 1.109495 2.180325 2.898814 3.553900 9 H 2.150648 1.107956 2.178462 3.481509 3.926877 10 H 1.088302 2.196660 3.483561 3.952980 3.497834 11 H 3.178420 2.786202 2.172847 1.107141 2.173808 12 H 3.916332 3.489596 2.177948 1.104698 2.179375 13 H 3.289461 3.883582 3.475853 2.175774 1.109693 14 H 3.139847 3.623604 2.953905 2.180614 1.108686 15 H 2.119278 3.494241 3.933422 3.501051 2.192783 16 H 2.890722 2.173623 1.107972 2.173992 2.792845 6 7 8 9 10 6 C 0.000000 7 H 3.912923 0.000000 8 H 3.099918 2.445895 0.000000 9 H 3.311584 2.576206 1.770826 0.000000 10 H 2.119687 4.342718 2.636796 2.445373 0.000000 11 H 2.948091 2.515504 2.717787 3.830954 4.178270 12 H 3.463312 2.497859 3.870515 4.326519 5.003962 13 H 2.145886 4.320424 4.236978 4.895035 4.190145 14 H 2.133977 3.911604 4.382164 4.378863 4.070428 15 H 1.088991 4.999408 4.043814 4.208975 2.475782 16 H 3.121796 1.770088 3.080838 2.434777 3.777959 11 12 13 14 15 11 H 0.000000 12 H 1.769823 0.000000 13 H 2.400005 2.606206 0.000000 14 H 3.069150 2.412469 1.770754 0.000000 15 H 3.859293 4.342031 2.462390 2.590078 0.000000 16 H 3.089130 2.515626 3.847845 2.788840 4.099629 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 -0.697141 -1.292776 -0.037089 2 6 0 -1.489503 -0.021711 -0.134594 3 6 0 -0.678174 1.201219 0.323791 4 6 0 0.725523 1.186762 -0.296336 5 6 0 1.492217 -0.088179 0.093619 6 6 0 0.635347 -1.319772 0.052792 7 1 0 -1.205827 2.132913 0.055309 8 1 0 -1.817178 0.115811 -1.185639 9 1 0 -2.416931 -0.103460 0.466040 10 1 0 -1.286287 -2.207593 -0.057524 11 1 0 0.645215 1.246069 -1.398966 12 1 0 1.291260 2.080719 0.021689 13 1 0 2.363317 -0.216876 -0.581688 14 1 0 1.911941 0.021170 1.113943 15 1 0 1.182234 -2.258715 0.124925 16 1 0 -0.597366 1.196698 1.428804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7113654 4.5386580 2.5435452 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4300236550 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\hrc115\3rd Year\Transition States\hrc115_daprod3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.001024 0.000165 -0.006207 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) = -0.613362095785E-02 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9997 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 0.000892660 -0.001080046 -0.000399734 2 6 -0.000065248 0.000497218 -0.000389460 3 6 -0.000576783 0.000103502 -0.000408457 4 6 -0.000236752 -0.000129680 -0.000020162 5 6 0.000306379 -0.000580491 0.001132708 6 6 -0.001006575 0.001436230 0.000098125 7 1 0.000275397 -0.000197559 0.000087052 8 1 0.000058318 -0.000288881 0.000219726 9 1 -0.000000034 0.000122513 0.000150420 10 1 0.000175432 -0.000153064 -0.000071366 11 1 0.000049230 -0.000080467 -0.000129080 12 1 -0.000032147 0.000104746 0.000082500 13 1 0.000150742 0.000091248 -0.000538572 14 1 -0.000105260 0.000307793 -0.000579731 15 1 0.000037661 -0.000054138 0.000395205 16 1 0.000076980 -0.000098925 0.000370825 ------------------------------------------------------------------- Cartesian Forces: Max 0.001436230 RMS 0.000442175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001527055 RMS 0.000220114 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -6.02D-05 DEPred=-4.78D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 4.0363D+00 4.2320D-01 Trust test= 1.26D+00 RLast= 1.41D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.00589 0.00794 0.00841 0.01662 Eigenvalues --- 0.02858 0.03633 0.04249 0.04419 0.05038 Eigenvalues --- 0.05394 0.05854 0.06007 0.07625 0.08156 Eigenvalues --- 0.08212 0.09362 0.09586 0.09652 0.11764 Eigenvalues --- 0.12230 0.15882 0.16004 0.18690 0.18912 Eigenvalues --- 0.22000 0.28573 0.29396 0.30002 0.30639 Eigenvalues --- 0.30834 0.31052 0.31373 0.31384 0.31404 Eigenvalues --- 0.31453 0.31456 0.31474 0.31617 0.32263 Eigenvalues --- 0.36980 0.76156 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-8.33507419D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34494 -0.25219 -0.09275 Iteration 1 RMS(Cart)= 0.01571440 RMS(Int)= 0.00013740 Iteration 2 RMS(Cart)= 0.00015598 RMS(Int)= 0.00005825 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83645 -0.00022 0.00027 -0.00086 -0.00062 2.83583 R2 2.52428 0.00153 -0.00061 0.00177 0.00118 2.52546 R3 2.05659 0.00007 0.00016 -0.00015 0.00001 2.05661 R4 2.90547 -0.00034 0.00043 -0.00093 -0.00055 2.90492 R5 2.09664 0.00035 -0.00100 0.00085 -0.00015 2.09649 R6 2.09373 -0.00018 0.00138 -0.00040 0.00098 2.09472 R7 2.90006 -0.00010 0.00018 -0.00093 -0.00075 2.89931 R8 2.08603 0.00029 0.00082 0.00114 0.00195 2.08799 R9 2.09376 -0.00037 -0.00024 -0.00143 -0.00167 2.09209 R10 2.90635 -0.00022 0.00019 -0.00149 -0.00129 2.90505 R11 2.09219 -0.00006 0.00044 -0.00017 0.00027 2.09246 R12 2.08758 0.00009 0.00028 0.00027 0.00055 2.08813 R13 2.83630 -0.00011 0.00066 -0.00149 -0.00078 2.83551 R14 2.09702 -0.00052 0.00079 -0.00180 -0.00102 2.09600 R15 2.09511 0.00061 -0.00060 0.00174 0.00114 2.09625 R16 2.05790 0.00001 0.00013 -0.00047 -0.00034 2.05756 A1 2.15086 -0.00012 0.00158 0.00060 0.00199 2.15285 A2 2.00958 -0.00018 -0.00112 -0.00166 -0.00271 2.00687 A3 2.12267 0.00030 -0.00045 0.00117 0.00079 2.12346 A4 1.95587 0.00010 0.00289 0.00285 0.00547 1.96134 A5 1.89907 -0.00011 0.00122 -0.00222 -0.00093 1.89814 A6 1.92217 0.00001 -0.00279 0.00011 -0.00259 1.91957 A7 1.91738 0.00003 -0.00053 -0.00050 -0.00102 1.91636 A8 1.91641 -0.00005 -0.00121 -0.00010 -0.00120 1.91521 A9 1.84989 0.00001 0.00031 -0.00034 -0.00006 1.84982 A10 1.93339 0.00014 0.00268 0.00049 0.00295 1.93634 A11 1.92472 -0.00017 -0.00120 -0.00228 -0.00338 1.92134 A12 1.90983 0.00006 -0.00010 0.00182 0.00174 1.91157 A13 1.92504 0.00001 -0.00189 -0.00043 -0.00225 1.92279 A14 1.91374 -0.00011 0.00060 -0.00040 0.00025 1.91399 A15 1.85550 0.00006 -0.00019 0.00084 0.00061 1.85611 A16 1.94049 0.00014 0.00142 -0.00122 0.00008 1.94057 A17 1.91302 -0.00008 -0.00029 -0.00017 -0.00042 1.91261 A18 1.92247 -0.00003 -0.00081 0.00021 -0.00057 1.92190 A19 1.91037 0.00001 -0.00028 0.00129 0.00102 1.91139 A20 1.92042 -0.00008 -0.00047 -0.00068 -0.00108 1.91934 A21 1.85512 0.00003 0.00037 0.00066 0.00102 1.85614 A22 1.97005 0.00010 -0.00098 -0.00071 -0.00180 1.96825 A23 1.91046 -0.00004 -0.00040 0.00163 0.00127 1.91173 A24 1.91804 -0.00001 0.00036 -0.00084 -0.00047 1.91757 A25 1.91392 0.00002 0.00048 0.00221 0.00271 1.91664 A26 1.89874 -0.00011 0.00070 -0.00260 -0.00187 1.89687 A27 1.84867 0.00002 -0.00006 0.00036 0.00029 1.84895 A28 2.15884 -0.00032 -0.00031 -0.00159 -0.00204 2.15681 A29 2.12097 0.00028 0.00031 0.00169 0.00202 2.12300 A30 2.00314 0.00004 -0.00003 0.00020 0.00020 2.00334 D1 -0.31828 0.00007 0.01307 0.01652 0.02963 -0.28864 D2 1.80553 0.00010 0.01506 0.01622 0.03128 1.83681 D3 -2.45703 0.00005 0.01460 0.01460 0.02924 -2.42779 D4 2.83671 0.00004 0.01329 0.00757 0.02090 2.85760 D5 -1.32268 0.00008 0.01528 0.00726 0.02254 -1.30013 D6 0.69795 0.00003 0.01481 0.00565 0.02050 0.71846 D7 0.02146 -0.00004 -0.00179 -0.00752 -0.00928 0.01218 D8 3.13872 0.00010 -0.00354 0.00811 0.00459 -3.13987 D9 -3.13437 -0.00002 -0.00203 0.00198 0.00000 -3.13437 D10 -0.01710 0.00012 -0.00377 0.01761 0.01387 -0.00323 D11 0.80943 -0.00002 -0.01467 -0.01148 -0.02616 0.78327 D12 2.94555 -0.00004 -0.01606 -0.01325 -0.02933 2.91623 D13 -1.30253 -0.00002 -0.01705 -0.01249 -0.02952 -1.33205 D14 -1.30384 0.00002 -0.01774 -0.01022 -0.02793 -1.33177 D15 0.83228 0.00001 -0.01912 -0.01199 -0.03110 0.80118 D16 2.86739 0.00003 -0.02012 -0.01122 -0.03129 2.83610 D17 2.95145 0.00002 -0.01710 -0.00945 -0.02658 2.92487 D18 -1.19562 0.00001 -0.01849 -0.01122 -0.02974 -1.22536 D19 0.83949 0.00003 -0.01948 -0.01046 -0.02993 0.80956 D20 -1.02993 -0.00008 0.00566 -0.00148 0.00424 -1.02569 D21 1.08451 -0.00003 0.00604 -0.00077 0.00529 1.08979 D22 3.11972 -0.00005 0.00584 0.00006 0.00595 3.12567 D23 3.11732 0.00003 0.00664 0.00137 0.00806 3.12538 D24 -1.05143 0.00009 0.00701 0.00209 0.00911 -1.04232 D25 0.98379 0.00007 0.00682 0.00292 0.00977 0.99356 D26 1.07972 0.00001 0.00763 0.00084 0.00848 1.08820 D27 -3.08903 0.00007 0.00800 0.00155 0.00953 -3.07950 D28 -1.05381 0.00005 0.00781 0.00238 0.01019 -1.04362 D29 0.72344 0.00003 0.00537 0.01114 0.01649 0.73993 D30 2.86036 0.00010 0.00499 0.01467 0.01965 2.88001 D31 -1.39946 0.00010 0.00489 0.01556 0.02046 -1.37900 D32 -1.39255 0.00003 0.00499 0.01128 0.01628 -1.37627 D33 0.74437 0.00010 0.00462 0.01481 0.01944 0.76381 D34 2.76773 0.00010 0.00452 0.01570 0.02025 2.78798 D35 2.85816 0.00003 0.00498 0.01011 0.01508 2.87323 D36 -1.28811 0.00010 0.00460 0.01364 0.01824 -1.26987 D37 0.73526 0.00011 0.00450 0.01454 0.01905 0.75431 D38 -0.22806 0.00000 -0.00765 -0.00709 -0.01472 -0.24279 D39 2.93637 -0.00014 -0.00602 -0.02178 -0.02776 2.90861 D40 -2.36304 -0.00004 -0.00678 -0.01030 -0.01708 -2.38012 D41 0.80139 -0.00018 -0.00515 -0.02499 -0.03011 0.77128 D42 1.90570 -0.00002 -0.00736 -0.01049 -0.01786 1.88784 D43 -1.21305 -0.00015 -0.00573 -0.02518 -0.03089 -1.24395 Item Value Threshold Converged? Maximum Force 0.001527 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.052233 0.001800 NO RMS Displacement 0.015712 0.001200 NO Predicted change in Energy=-2.668284D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.636070 0.023745 0.082658 2 6 0 -2.149113 0.028966 -0.119595 3 6 0 -1.545836 1.436910 0.009948 4 6 0 -2.119278 2.169126 1.230168 5 6 0 -3.648752 2.292109 1.136149 6 6 0 -4.303893 1.032780 0.649991 7 1 0 -0.445462 1.372636 0.086654 8 1 0 -1.685278 -0.648708 0.626338 9 1 0 -1.900471 -0.394783 -1.113242 10 1 0 -4.144136 -0.873672 -0.265089 11 1 0 -1.848340 1.620791 2.153205 12 1 0 -1.664793 3.172343 1.319603 13 1 0 -4.060011 2.571268 2.127694 14 1 0 -3.918868 3.120868 0.450063 15 1 0 -5.383835 0.998870 0.784473 16 1 0 -1.760834 2.017461 -0.907863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500658 0.000000 3 C 2.524163 1.537216 0.000000 4 C 2.867070 2.530422 1.534247 0.000000 5 C 2.501095 2.991259 2.534157 1.537288 0.000000 6 C 1.336415 2.498596 2.860045 2.529907 1.500490 7 H 3.464029 2.179545 1.104915 2.177999 3.493986 8 H 2.133863 1.109415 2.179261 2.914301 3.572610 9 H 2.148871 1.108477 2.177710 3.480384 3.916074 10 H 1.088309 2.194547 3.487921 3.948982 3.497291 11 H 3.167601 2.791056 2.172296 1.107284 2.174064 12 H 3.915308 3.490943 2.177401 1.104989 2.178202 13 H 3.294202 3.894244 3.477455 2.175710 1.109155 14 H 3.131634 3.607825 2.942907 2.180115 1.109287 15 H 2.120871 3.495923 3.939798 3.496494 2.192409 16 H 2.910763 2.173992 1.107086 2.173168 2.796007 6 7 8 9 10 6 C 0.000000 7 H 3.914120 0.000000 8 H 3.112090 2.431920 0.000000 9 H 3.305051 2.584681 1.771136 0.000000 10 H 2.120720 4.341637 2.625116 2.445962 0.000000 11 H 2.938563 2.510035 2.740171 3.838611 4.164273 12 H 3.462797 2.499175 3.883486 4.324196 5.002862 13 H 2.147098 4.320593 4.273367 4.895379 4.195246 14 H 2.132680 3.905500 4.385168 4.344842 4.064300 15 H 1.088811 5.001417 4.052017 4.204452 2.478880 16 H 3.140645 1.770611 3.077001 2.424995 3.801570 11 12 13 14 15 11 H 0.000000 12 H 1.770846 0.000000 13 H 2.407394 2.598341 0.000000 14 H 3.072135 2.416528 1.770996 0.000000 15 H 3.841867 4.340694 2.455440 2.600160 0.000000 16 H 3.087902 2.510893 3.848055 2.778234 4.126459 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 -0.678900 -1.301800 -0.043109 2 6 0 -1.490466 -0.042074 -0.123273 3 6 0 -0.693171 1.196657 0.315926 4 6 0 0.711207 1.192345 -0.301825 5 6 0 1.492143 -0.068573 0.102500 6 6 0 0.654160 -1.312196 0.050950 7 1 0 -1.232970 2.116882 0.028455 8 1 0 -1.843677 0.088901 -1.166771 9 1 0 -2.403259 -0.139322 0.498073 10 1 0 -1.256834 -2.223537 -0.071564 11 1 0 0.631481 1.240110 -1.405202 12 1 0 1.266043 2.095858 0.009337 13 1 0 2.377040 -0.183885 -0.556198 14 1 0 1.891140 0.048667 1.130885 15 1 0 1.215605 -2.243469 0.105897 16 1 0 -0.614409 1.213646 1.420077 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7106978 4.5386781 2.5421097 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4230586291 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\hrc115\3rd Year\Transition States\hrc115_daprod3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.001092 -0.000015 -0.006484 Ang= 0.75 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) = -0.616192314840E-02 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 0.9997 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 0.000182055 -0.000006008 -0.000900611 2 6 -0.000009178 0.000225798 -0.000341764 3 6 0.000043168 -0.000104077 -0.000187490 4 6 -0.000004915 0.000074689 0.000191753 5 6 0.000114692 -0.000147991 0.000539959 6 6 -0.000413090 0.000113723 0.000793758 7 1 -0.000013593 -0.000025201 -0.000098672 8 1 0.000088179 -0.000355126 0.000281333 9 1 0.000043607 0.000131308 0.000275405 10 1 0.000018457 -0.000195473 0.000171737 11 1 -0.000042305 -0.000000961 -0.000136379 12 1 0.000028396 -0.000007626 0.000165004 13 1 0.000091416 0.000032875 -0.000391448 14 1 -0.000063274 0.000294096 -0.000382082 15 1 0.000004445 -0.000046209 -0.000049698 16 1 -0.000068061 0.000016184 0.000069196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900611 RMS 0.000253771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000548953 RMS 0.000120517 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.83D-05 DEPred=-2.67D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 4.0363D+00 4.1604D-01 Trust test= 1.06D+00 RLast= 1.39D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00101 0.00704 0.00797 0.01075 0.01673 Eigenvalues --- 0.02826 0.03633 0.04247 0.04417 0.05035 Eigenvalues --- 0.05386 0.05850 0.06016 0.07634 0.08180 Eigenvalues --- 0.08214 0.09402 0.09564 0.09717 0.11782 Eigenvalues --- 0.12246 0.15948 0.15986 0.18733 0.18939 Eigenvalues --- 0.21974 0.28717 0.29394 0.30042 0.30534 Eigenvalues --- 0.30865 0.31094 0.31371 0.31387 0.31406 Eigenvalues --- 0.31454 0.31467 0.31479 0.31805 0.32198 Eigenvalues --- 0.37110 0.73856 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-3.85627142D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93338 0.40953 -0.32007 -0.02283 Iteration 1 RMS(Cart)= 0.01097074 RMS(Int)= 0.00008084 Iteration 2 RMS(Cart)= 0.00007923 RMS(Int)= 0.00004982 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83583 0.00002 0.00052 -0.00048 0.00003 2.83586 R2 2.52546 0.00055 0.00009 0.00116 0.00127 2.52673 R3 2.05661 0.00010 0.00005 0.00022 0.00027 2.05688 R4 2.90492 -0.00007 0.00064 -0.00086 -0.00025 2.90467 R5 2.09649 0.00044 -0.00071 0.00140 0.00069 2.09718 R6 2.09472 -0.00029 0.00103 -0.00089 0.00014 2.09486 R7 2.89931 0.00017 0.00059 -0.00050 0.00009 2.89940 R8 2.08799 -0.00002 0.00070 0.00032 0.00102 2.08901 R9 2.09209 -0.00004 -0.00021 -0.00065 -0.00086 2.09123 R10 2.90505 0.00002 0.00048 -0.00106 -0.00059 2.90447 R11 2.09246 -0.00012 0.00039 -0.00045 -0.00006 2.09240 R12 2.08813 0.00002 0.00028 0.00008 0.00036 2.08849 R13 2.83551 0.00016 0.00080 -0.00065 0.00017 2.83569 R14 2.09600 -0.00038 0.00059 -0.00170 -0.00111 2.09489 R15 2.09625 0.00047 -0.00031 0.00172 0.00141 2.09766 R16 2.05756 -0.00001 0.00013 -0.00027 -0.00014 2.05742 A1 2.15285 -0.00002 0.00095 0.00005 0.00082 2.15367 A2 2.00687 -0.00003 -0.00062 -0.00074 -0.00132 2.00555 A3 2.12346 0.00005 -0.00033 0.00063 0.00034 2.12380 A4 1.96134 0.00004 0.00202 0.00141 0.00324 1.96458 A5 1.89814 -0.00007 0.00041 -0.00115 -0.00069 1.89745 A6 1.91957 0.00004 -0.00148 0.00009 -0.00132 1.91825 A7 1.91636 0.00008 -0.00079 0.00075 -0.00002 1.91635 A8 1.91521 -0.00008 -0.00031 -0.00090 -0.00113 1.91408 A9 1.84982 -0.00002 0.00004 -0.00030 -0.00029 1.84954 A10 1.93634 0.00006 0.00165 0.00027 0.00176 1.93810 A11 1.92134 -0.00007 -0.00089 -0.00101 -0.00182 1.91952 A12 1.91157 0.00001 0.00007 0.00067 0.00075 1.91232 A13 1.92279 0.00002 -0.00120 0.00034 -0.00080 1.92199 A14 1.91399 -0.00005 0.00049 -0.00071 -0.00018 1.91381 A15 1.85611 0.00001 -0.00019 0.00044 0.00023 1.85635 A16 1.94057 0.00000 0.00093 -0.00135 -0.00054 1.94002 A17 1.91261 -0.00001 -0.00019 -0.00003 -0.00019 1.91242 A18 1.92190 0.00003 -0.00048 0.00064 0.00019 1.92210 A19 1.91139 0.00000 -0.00009 0.00044 0.00036 1.91175 A20 1.91934 0.00000 -0.00036 0.00018 -0.00012 1.91922 A21 1.85614 -0.00002 0.00016 0.00020 0.00034 1.85648 A22 1.96825 0.00004 -0.00052 -0.00102 -0.00167 1.96658 A23 1.91173 -0.00002 0.00009 0.00081 0.00094 1.91267 A24 1.91757 0.00000 -0.00009 -0.00014 -0.00021 1.91736 A25 1.91664 -0.00001 0.00075 0.00089 0.00168 1.91832 A26 1.89687 -0.00001 -0.00005 -0.00074 -0.00076 1.89611 A27 1.84895 0.00000 -0.00014 0.00027 0.00011 1.84906 A28 2.15681 -0.00013 -0.00027 -0.00154 -0.00194 2.15487 A29 2.12300 0.00000 0.00011 0.00068 0.00084 2.12384 A30 2.00334 0.00013 0.00010 0.00080 0.00095 2.00429 D1 -0.28864 -0.00008 0.00846 -0.00133 0.00716 -0.28148 D2 1.83681 0.00000 0.00904 -0.00025 0.00879 1.84560 D3 -2.42779 -0.00004 0.00851 -0.00122 0.00733 -2.42046 D4 2.85760 0.00006 0.00873 0.01296 0.02171 2.87931 D5 -1.30013 0.00014 0.00931 0.01403 0.02334 -1.27680 D6 0.71846 0.00010 0.00878 0.01306 0.02187 0.74033 D7 0.01218 0.00014 -0.00125 0.01407 0.01285 0.02503 D8 -3.13987 0.00002 -0.00504 0.00626 0.00124 -3.13863 D9 -3.13437 -0.00001 -0.00154 -0.00115 -0.00266 -3.13703 D10 -0.00323 -0.00013 -0.00533 -0.00896 -0.01427 -0.01750 D11 0.78327 0.00002 -0.00951 -0.00471 -0.01423 0.76904 D12 2.91623 0.00005 -0.01051 -0.00478 -0.01530 2.90092 D13 -1.33205 0.00003 -0.01121 -0.00444 -0.01564 -1.34769 D14 -1.33177 0.00003 -0.01082 -0.00471 -0.01552 -1.34729 D15 0.80118 0.00005 -0.01182 -0.00478 -0.01659 0.78459 D16 2.83610 0.00004 -0.01252 -0.00444 -0.01693 2.81917 D17 2.92487 0.00004 -0.01023 -0.00426 -0.01451 2.91037 D18 -1.22536 0.00007 -0.01123 -0.00433 -0.01558 -1.24094 D19 0.80956 0.00005 -0.01193 -0.00399 -0.01592 0.79364 D20 -1.02569 -0.00002 0.00378 -0.00089 0.00294 -1.02275 D21 1.08979 -0.00003 0.00414 -0.00124 0.00292 1.09271 D22 3.12567 -0.00005 0.00393 -0.00064 0.00333 3.12900 D23 3.12538 0.00000 0.00460 -0.00003 0.00461 3.12999 D24 -1.04232 0.00000 0.00496 -0.00038 0.00458 -1.03773 D25 0.99356 -0.00002 0.00475 0.00022 0.00499 0.99856 D26 1.08820 0.00000 0.00523 -0.00035 0.00490 1.09310 D27 -3.07950 0.00000 0.00559 -0.00070 0.00487 -3.07462 D28 -1.04362 -0.00002 0.00539 -0.00010 0.00529 -1.03834 D29 0.73993 0.00004 0.00340 0.01228 0.01567 0.75559 D30 2.88001 0.00004 0.00407 0.01330 0.01736 2.89737 D31 -1.37900 0.00003 0.00390 0.01401 0.01791 -1.36109 D32 -1.37627 0.00005 0.00310 0.01290 0.01601 -1.36026 D33 0.76381 0.00005 0.00377 0.01393 0.01771 0.78152 D34 2.78798 0.00004 0.00360 0.01463 0.01826 2.80624 D35 2.87323 0.00008 0.00317 0.01230 0.01546 2.88870 D36 -1.26987 0.00008 0.00384 0.01333 0.01716 -1.25271 D37 0.75431 0.00007 0.00367 0.01403 0.01771 0.77202 D38 -0.24279 -0.00014 -0.00486 -0.01930 -0.02414 -0.26693 D39 2.90861 -0.00003 -0.00130 -0.01198 -0.01326 2.89536 D40 -2.38012 -0.00014 -0.00515 -0.02028 -0.02541 -2.40553 D41 0.77128 -0.00003 -0.00159 -0.01296 -0.01453 0.75675 D42 1.88784 -0.00012 -0.00536 -0.02067 -0.02604 1.86181 D43 -1.24395 -0.00001 -0.00180 -0.01335 -0.01515 -1.25910 Item Value Threshold Converged? Maximum Force 0.000549 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.035977 0.001800 NO RMS Displacement 0.010972 0.001200 NO Predicted change in Energy=-1.619020D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.636540 0.023402 0.084343 2 6 0 -2.150803 0.032335 -0.126677 3 6 0 -1.543665 1.437461 0.013431 4 6 0 -2.121129 2.168095 1.232764 5 6 0 -3.649579 2.294046 1.131400 6 6 0 -4.304270 1.028984 0.659449 7 1 0 -0.443714 1.366948 0.098075 8 1 0 -1.682559 -0.654502 0.608588 9 1 0 -1.909091 -0.380550 -1.126671 10 1 0 -4.141817 -0.880382 -0.251213 11 1 0 -1.855434 1.616946 2.155611 12 1 0 -1.665309 3.170522 1.326522 13 1 0 -4.064297 2.589101 2.116221 14 1 0 -3.914761 3.113392 0.431025 15 1 0 -5.383104 0.991957 0.801213 16 1 0 -1.748899 2.022955 -0.902925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500675 0.000000 3 C 2.526800 1.537083 0.000000 4 C 2.866191 2.531883 1.534295 0.000000 5 C 2.500465 2.990724 2.533469 1.536977 0.000000 6 C 1.337088 2.499745 2.864460 2.528314 1.500581 7 H 3.464022 2.178499 1.105455 2.177861 3.493543 8 H 2.133642 1.109780 2.179406 2.923866 3.582797 9 H 2.147979 1.108552 2.176817 3.479581 3.909175 10 H 1.088452 2.193786 3.491823 3.946972 3.497273 11 H 3.162574 2.794114 2.172176 1.107252 2.174035 12 H 3.915754 3.492235 2.177729 1.105179 2.177983 13 H 3.300654 3.902449 3.478733 2.175694 1.108566 14 H 3.121799 3.593813 2.933466 2.180249 1.110033 15 H 2.121907 3.497089 3.944663 3.494284 2.193073 16 H 2.921661 2.174087 1.106631 2.172738 2.797241 6 7 8 9 10 6 C 0.000000 7 H 3.915770 0.000000 8 H 3.116100 2.425206 0.000000 9 H 3.303618 2.588645 1.771297 0.000000 10 H 2.121645 4.341482 2.615000 2.449759 0.000000 11 H 2.929334 2.507769 2.753659 3.842687 4.154154 12 H 3.463421 2.500851 3.891854 4.322927 5.003215 13 H 2.147961 4.321481 4.297277 4.896947 4.200961 14 H 2.132757 3.899883 4.383067 4.319346 4.057984 15 H 1.088738 5.003259 4.054869 4.203484 2.480736 16 H 3.155775 1.770834 3.075361 2.419206 3.818396 11 12 13 14 15 11 H 0.000000 12 H 1.771195 0.000000 13 H 2.413652 2.591682 0.000000 14 H 3.074797 2.421820 1.771193 0.000000 15 H 3.830074 4.340979 2.453440 2.606445 0.000000 16 H 3.087205 2.508851 3.846665 2.767568 4.144212 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 -0.668318 -1.307394 -0.042332 2 6 0 -1.490652 -0.054269 -0.116303 3 6 0 -0.702334 1.194478 0.310090 4 6 0 0.703068 1.195628 -0.305465 5 6 0 1.491515 -0.056667 0.109758 6 6 0 0.665931 -1.308037 0.044756 7 1 0 -1.249473 2.107121 0.010508 8 1 0 -1.857773 0.069881 -1.156216 9 1 0 -2.395153 -0.158469 0.516079 10 1 0 -1.238996 -2.233328 -0.083570 11 1 0 0.624557 1.234635 -1.409240 12 1 0 1.251355 2.105256 0.000113 13 1 0 2.387891 -0.161874 -0.533950 14 1 0 1.872312 0.063733 1.145456 15 1 0 1.235364 -2.234674 0.094182 16 1 0 -0.625349 1.225290 1.413610 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7083352 4.5391145 2.5407285 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4111889400 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\hrc115\3rd Year\Transition States\hrc115_daprod3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000765 0.000200 -0.003872 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.617271809139E-02 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 0.9997 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 -0.000058836 0.000113646 0.000568452 2 6 -0.000105535 0.000156759 -0.000484086 3 6 0.000285657 -0.000155241 0.000049636 4 6 0.000108816 0.000107504 0.000177008 5 6 -0.000020130 -0.000112288 0.000301449 6 6 0.000001887 -0.000046481 -0.000505231 7 1 -0.000183525 0.000082568 -0.000161281 8 1 0.000002898 -0.000219143 0.000206134 9 1 0.000078146 0.000070965 0.000247887 10 1 -0.000075687 0.000074470 -0.000136391 11 1 -0.000067690 0.000015406 -0.000098747 12 1 0.000027800 -0.000106761 0.000150956 13 1 0.000031200 0.000038890 -0.000205869 14 1 -0.000005219 0.000088032 -0.000163023 15 1 0.000108859 -0.000186404 0.000145544 16 1 -0.000128641 0.000078077 -0.000092441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568452 RMS 0.000183768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398465 RMS 0.000085925 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.08D-05 DEPred=-1.62D-05 R= 6.67D-01 TightC=F SS= 1.41D+00 RLast= 9.80D-02 DXNew= 4.0363D+00 2.9397D-01 Trust test= 6.67D-01 RLast= 9.80D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00102 0.00650 0.00892 0.01488 0.01660 Eigenvalues --- 0.02680 0.03640 0.04253 0.04406 0.05033 Eigenvalues --- 0.05387 0.05847 0.06019 0.07610 0.08195 Eigenvalues --- 0.08209 0.09422 0.09554 0.09712 0.11782 Eigenvalues --- 0.12259 0.15960 0.15969 0.18719 0.18906 Eigenvalues --- 0.21955 0.28668 0.29231 0.30025 0.30560 Eigenvalues --- 0.30871 0.31082 0.31371 0.31386 0.31406 Eigenvalues --- 0.31454 0.31470 0.31475 0.32014 0.32221 Eigenvalues --- 0.36685 0.74874 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.91448530D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96735 0.33010 -0.44662 0.08448 0.06470 Iteration 1 RMS(Cart)= 0.00457710 RMS(Int)= 0.00002457 Iteration 2 RMS(Cart)= 0.00001551 RMS(Int)= 0.00002072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83586 -0.00002 -0.00023 0.00067 0.00045 2.83632 R2 2.52673 -0.00040 0.00085 -0.00091 -0.00007 2.52666 R3 2.05688 0.00002 -0.00011 0.00010 -0.00001 2.05687 R4 2.90467 0.00001 -0.00028 0.00050 0.00024 2.90491 R5 2.09718 0.00027 0.00046 0.00073 0.00119 2.09838 R6 2.09486 -0.00023 -0.00041 -0.00036 -0.00077 2.09409 R7 2.89940 0.00012 -0.00018 0.00083 0.00066 2.90005 R8 2.08901 -0.00020 0.00020 -0.00036 -0.00015 2.08885 R9 2.09123 0.00014 -0.00039 0.00037 -0.00002 2.09120 R10 2.90447 0.00006 -0.00038 0.00053 0.00015 2.90461 R11 2.09240 -0.00011 -0.00012 -0.00016 -0.00028 2.09213 R12 2.08849 -0.00007 0.00004 -0.00011 -0.00006 2.08842 R13 2.83569 0.00004 -0.00049 0.00118 0.00068 2.83636 R14 2.09489 -0.00018 -0.00070 -0.00032 -0.00102 2.09387 R15 2.09766 0.00017 0.00068 0.00060 0.00128 2.09894 R16 2.05742 -0.00008 -0.00016 -0.00012 -0.00029 2.05713 A1 2.15367 0.00007 -0.00029 0.00027 0.00005 2.15372 A2 2.00555 0.00002 -0.00017 0.00018 -0.00001 2.00554 A3 2.12380 -0.00009 0.00048 -0.00044 0.00002 2.12382 A4 1.96458 0.00000 0.00010 0.00043 0.00062 1.96520 A5 1.89745 -0.00006 -0.00109 -0.00061 -0.00171 1.89574 A6 1.91825 0.00006 0.00088 0.00047 0.00131 1.91956 A7 1.91635 0.00008 -0.00019 0.00030 0.00012 1.91647 A8 1.91408 -0.00005 0.00049 -0.00029 0.00015 1.91423 A9 1.84954 -0.00002 -0.00024 -0.00035 -0.00059 1.84895 A10 1.93810 -0.00004 -0.00063 -0.00031 -0.00085 1.93725 A11 1.91952 0.00002 -0.00040 0.00065 0.00021 1.91973 A12 1.91232 0.00001 0.00063 -0.00045 0.00018 1.91250 A13 1.92199 0.00003 0.00036 0.00083 0.00117 1.92316 A14 1.91381 0.00001 -0.00021 -0.00040 -0.00063 1.91318 A15 1.85635 -0.00002 0.00027 -0.00034 -0.00005 1.85630 A16 1.94002 -0.00011 -0.00074 -0.00153 -0.00224 1.93779 A17 1.91242 0.00005 0.00003 0.00027 0.00030 1.91271 A18 1.92210 0.00005 0.00028 0.00089 0.00115 1.92325 A19 1.91175 0.00002 0.00050 -0.00009 0.00041 1.91216 A20 1.91922 0.00005 -0.00010 0.00085 0.00073 1.91995 A21 1.85648 -0.00005 0.00008 -0.00035 -0.00026 1.85621 A22 1.96658 0.00001 0.00006 -0.00102 -0.00094 1.96564 A23 1.91267 0.00001 0.00072 0.00046 0.00118 1.91385 A24 1.91736 -0.00001 -0.00046 -0.00021 -0.00068 1.91668 A25 1.91832 -0.00001 0.00071 0.00084 0.00154 1.91986 A26 1.89611 0.00000 -0.00114 0.00018 -0.00097 1.89514 A27 1.84906 -0.00001 0.00009 -0.00019 -0.00010 1.84896 A28 2.15487 0.00003 -0.00045 -0.00032 -0.00073 2.15414 A29 2.12384 -0.00012 0.00042 -0.00049 -0.00008 2.12376 A30 2.00429 0.00010 0.00009 0.00082 0.00090 2.00519 D1 -0.28148 0.00005 0.00202 0.00345 0.00545 -0.27602 D2 1.84560 0.00010 0.00114 0.00369 0.00482 1.85041 D3 -2.42046 0.00007 0.00071 0.00318 0.00387 -2.41659 D4 2.87931 -0.00006 -0.00133 0.00268 0.00134 2.88066 D5 -1.27680 -0.00001 -0.00221 0.00292 0.00071 -1.27609 D6 0.74033 -0.00004 -0.00265 0.00242 -0.00024 0.74009 D7 0.02503 -0.00008 -0.00243 0.00075 -0.00170 0.02333 D8 -3.13863 0.00001 0.00243 0.00174 0.00416 -3.13447 D9 -3.13703 0.00004 0.00113 0.00157 0.00268 -3.13435 D10 -0.01750 0.00013 0.00599 0.00256 0.00854 -0.00896 D11 0.76904 0.00002 0.00021 -0.00229 -0.00209 0.76695 D12 2.90092 0.00004 -0.00004 -0.00101 -0.00104 2.89988 D13 -1.34769 0.00003 0.00044 -0.00130 -0.00087 -1.34856 D14 -1.34729 0.00005 0.00162 -0.00202 -0.00041 -1.34770 D15 0.78459 0.00007 0.00138 -0.00073 0.00064 0.78523 D16 2.81917 0.00006 0.00185 -0.00103 0.00081 2.81998 D17 2.91037 0.00006 0.00174 -0.00160 0.00014 2.91051 D18 -1.24094 0.00008 0.00149 -0.00031 0.00119 -1.23975 D19 0.79364 0.00007 0.00197 -0.00061 0.00136 0.79500 D20 -1.02275 -0.00001 -0.00184 -0.00241 -0.00427 -1.02702 D21 1.09271 -0.00003 -0.00167 -0.00333 -0.00500 1.08771 D22 3.12900 -0.00003 -0.00139 -0.00308 -0.00447 3.12452 D23 3.12999 -0.00003 -0.00114 -0.00360 -0.00476 3.12523 D24 -1.03773 -0.00005 -0.00097 -0.00452 -0.00550 -1.04323 D25 0.99856 -0.00005 -0.00070 -0.00426 -0.00497 0.99359 D26 1.09310 -0.00002 -0.00157 -0.00344 -0.00502 1.08809 D27 -3.07462 -0.00004 -0.00140 -0.00436 -0.00575 -3.08037 D28 -1.03834 -0.00004 -0.00112 -0.00410 -0.00522 -1.04356 D29 0.75559 0.00003 0.00178 0.00633 0.00812 0.76372 D30 2.89737 0.00003 0.00327 0.00704 0.01031 2.90768 D31 -1.36109 0.00002 0.00352 0.00695 0.01048 -1.35061 D32 -1.36026 0.00003 0.00188 0.00704 0.00893 -1.35133 D33 0.78152 0.00003 0.00338 0.00774 0.01112 0.79263 D34 2.80624 0.00003 0.00363 0.00765 0.01128 2.81752 D35 2.88870 0.00005 0.00156 0.00702 0.00858 2.89727 D36 -1.25271 0.00005 0.00305 0.00772 0.01077 -1.24194 D37 0.77202 0.00005 0.00330 0.00763 0.01093 0.78295 D38 -0.26693 0.00000 0.00035 -0.00591 -0.00556 -0.27249 D39 2.89536 -0.00008 -0.00422 -0.00682 -0.01105 2.88430 D40 -2.40553 -0.00001 -0.00115 -0.00640 -0.00755 -2.41309 D41 0.75675 -0.00009 -0.00572 -0.00732 -0.01304 0.74371 D42 1.86181 0.00000 -0.00101 -0.00673 -0.00772 1.85408 D43 -1.25910 -0.00008 -0.00557 -0.00764 -0.01321 -1.27231 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.017543 0.001800 NO RMS Displacement 0.004579 0.001200 NO Predicted change in Energy=-5.814042D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.636275 0.022566 0.086780 2 6 0 -2.150884 0.033525 -0.128251 3 6 0 -1.543860 1.438671 0.013543 4 6 0 -2.121266 2.166394 1.235077 5 6 0 -3.649229 2.295240 1.128938 6 6 0 -4.304306 1.028571 0.660707 7 1 0 -0.443801 1.368560 0.096031 8 1 0 -1.681360 -0.654964 0.605606 9 1 0 -1.910019 -0.377787 -1.128646 10 1 0 -4.141361 -0.881433 -0.248466 11 1 0 -1.859257 1.610916 2.156205 12 1 0 -1.663439 3.167325 1.334467 13 1 0 -4.066773 2.597689 2.109707 14 1 0 -3.910115 3.111014 0.421741 15 1 0 -5.382016 0.988298 0.808825 16 1 0 -1.751010 2.026125 -0.901110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500915 0.000000 3 C 2.527631 1.537211 0.000000 4 C 2.865282 2.531536 1.534642 0.000000 5 C 2.500262 2.990137 2.531876 1.537055 0.000000 6 C 1.337050 2.499960 2.864797 2.527886 1.500938 7 H 3.464633 2.178705 1.105373 2.178958 3.492908 8 H 2.133054 1.110412 2.180081 2.924007 3.584702 9 H 2.148838 1.108144 2.176737 3.479177 3.907251 10 H 1.088446 2.193992 3.492641 3.946003 3.497239 11 H 3.156449 2.791406 2.172590 1.107105 2.174300 12 H 3.916416 3.492542 2.178850 1.105145 2.178563 13 H 3.302851 3.905640 3.478838 2.176232 1.108028 14 H 3.118606 3.587245 2.926179 2.180322 1.110709 15 H 2.121697 3.497130 3.945472 3.493149 2.193882 16 H 2.923081 2.174320 1.106618 2.172571 2.792267 6 7 8 9 10 6 C 0.000000 7 H 3.916370 0.000000 8 H 3.117237 2.426082 0.000000 9 H 3.303367 2.588312 1.771085 0.000000 10 H 2.121617 4.342016 2.613873 2.450973 0.000000 11 H 2.924706 2.511289 2.751403 3.840282 4.147559 12 H 3.464448 2.501359 3.891202 4.323834 5.003820 13 H 2.148989 4.323375 4.304912 4.898160 4.203669 14 H 2.132853 3.893272 4.379925 4.309967 4.054909 15 H 1.088587 5.003863 4.054191 4.204135 2.480520 16 H 3.154950 1.770728 3.076245 2.419886 3.820159 11 12 13 14 15 11 H 0.000000 12 H 1.770878 0.000000 13 H 2.418473 2.588724 0.000000 14 H 3.076472 2.425653 1.771234 0.000000 15 H 3.822685 4.341920 2.451999 2.611944 0.000000 16 H 3.087280 2.511536 3.841154 2.754751 4.145500 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 -0.667940 -1.307489 -0.043875 2 6 0 -1.490670 -0.054124 -0.114145 3 6 0 -0.701526 1.195021 0.310011 4 6 0 0.702806 1.194648 -0.308841 5 6 0 1.490859 -0.055923 0.112568 6 6 0 0.666188 -1.308159 0.044465 7 1 0 -1.249536 2.107525 0.011897 8 1 0 -1.860322 0.069457 -1.153905 9 1 0 -2.393799 -0.157936 0.519546 10 1 0 -1.238661 -2.233398 -0.084920 11 1 0 0.622107 1.227422 -1.412514 12 1 0 1.251729 2.106017 -0.009782 13 1 0 2.391986 -0.160536 -0.523634 14 1 0 1.863657 0.066325 1.151679 15 1 0 1.235876 -2.234790 0.087250 16 1 0 -0.621340 1.226070 1.413283 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7075079 4.5400511 2.5417068 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4144357303 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\hrc115\3rd Year\Transition States\hrc115_daprod3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000257 -0.000031 -0.000015 Ang= 0.03 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) = -0.618095638146E-02 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 0.9997 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 0.000061491 0.000294920 0.000046632 2 6 -0.000077719 0.000003343 -0.000032671 3 6 0.000165152 -0.000148258 0.000194775 4 6 0.000080501 0.000022962 -0.000000985 5 6 -0.000096208 -0.000002655 -0.000179233 6 6 0.000200321 -0.000071944 0.000056322 7 1 -0.000208952 0.000091237 -0.000090784 8 1 -0.000024245 -0.000017557 0.000034469 9 1 0.000014086 0.000041435 0.000093582 10 1 -0.000036258 0.000006867 0.000000696 11 1 -0.000060837 -0.000006242 -0.000052751 12 1 0.000001699 -0.000140932 0.000067668 13 1 -0.000006666 0.000001391 -0.000048520 14 1 0.000037763 -0.000084107 0.000050643 15 1 0.000045913 -0.000043224 -0.000014207 16 1 -0.000096041 0.000052766 -0.000125637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294920 RMS 0.000095183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000297969 RMS 0.000062084 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -8.24D-06 DEPred=-5.81D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 4.44D-02 DXNew= 4.0363D+00 1.3323D-01 Trust test= 1.42D+00 RLast= 4.44D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00124 0.00391 0.00820 0.01615 0.01696 Eigenvalues --- 0.03011 0.03649 0.04262 0.04435 0.05035 Eigenvalues --- 0.05408 0.05849 0.06003 0.07647 0.08187 Eigenvalues --- 0.08188 0.09436 0.09548 0.09626 0.11769 Eigenvalues --- 0.12240 0.15904 0.15984 0.18714 0.19006 Eigenvalues --- 0.21943 0.28898 0.29037 0.30013 0.30684 Eigenvalues --- 0.30830 0.31031 0.31375 0.31392 0.31401 Eigenvalues --- 0.31426 0.31459 0.31477 0.31757 0.33588 Eigenvalues --- 0.38140 0.76284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.00960867D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53067 -0.35618 -0.28730 -0.02125 0.13406 Iteration 1 RMS(Cart)= 0.00372720 RMS(Int)= 0.00002347 Iteration 2 RMS(Cart)= 0.00000970 RMS(Int)= 0.00002206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83632 -0.00017 0.00010 -0.00036 -0.00024 2.83608 R2 2.52666 -0.00030 -0.00012 0.00010 -0.00002 2.52664 R3 2.05687 0.00001 0.00003 0.00002 0.00005 2.05692 R4 2.90491 -0.00011 -0.00011 -0.00027 -0.00036 2.90455 R5 2.09838 0.00002 0.00102 -0.00047 0.00055 2.09893 R6 2.09409 -0.00010 -0.00089 0.00023 -0.00065 2.09343 R7 2.90005 -0.00008 0.00019 -0.00025 -0.00007 2.89999 R8 2.08885 -0.00022 -0.00045 -0.00041 -0.00086 2.08799 R9 2.09120 0.00015 0.00016 0.00037 0.00053 2.09174 R10 2.90461 -0.00003 -0.00006 0.00001 -0.00006 2.90456 R11 2.09213 -0.00006 -0.00034 0.00009 -0.00026 2.09187 R12 2.08842 -0.00012 -0.00016 -0.00032 -0.00049 2.08793 R13 2.83636 -0.00020 0.00017 -0.00044 -0.00028 2.83608 R14 2.09387 -0.00004 -0.00079 0.00023 -0.00056 2.09331 R15 2.09894 -0.00010 0.00084 -0.00066 0.00018 2.09912 R16 2.05713 -0.00005 -0.00018 -0.00002 -0.00020 2.05694 A1 2.15372 0.00007 -0.00042 0.00040 0.00005 2.15377 A2 2.00554 0.00000 0.00035 -0.00014 0.00016 2.00570 A3 2.12382 -0.00007 0.00007 -0.00024 -0.00022 2.12360 A4 1.96520 -0.00004 -0.00059 -0.00026 -0.00075 1.96446 A5 1.89574 0.00000 -0.00095 0.00014 -0.00084 1.89490 A6 1.91956 0.00002 0.00126 -0.00005 0.00118 1.92074 A7 1.91647 0.00003 0.00056 -0.00028 0.00026 1.91673 A8 1.91423 -0.00001 0.00007 0.00022 0.00024 1.91448 A9 1.84895 0.00000 -0.00033 0.00025 -0.00006 1.84889 A10 1.93725 -0.00003 -0.00109 -0.00036 -0.00138 1.93587 A11 1.91973 0.00002 0.00060 0.00043 0.00100 1.92073 A12 1.91250 0.00000 -0.00008 -0.00024 -0.00033 1.91216 A13 1.92316 0.00000 0.00119 -0.00001 0.00116 1.92432 A14 1.91318 0.00002 -0.00058 0.00026 -0.00034 1.91284 A15 1.85630 -0.00001 0.00000 -0.00007 -0.00006 1.85624 A16 1.93779 -0.00004 -0.00160 -0.00057 -0.00214 1.93565 A17 1.91271 0.00002 0.00025 0.00007 0.00031 1.91302 A18 1.92325 0.00001 0.00088 0.00014 0.00101 1.92425 A19 1.91216 0.00001 0.00014 -0.00008 0.00006 1.91223 A20 1.91995 0.00002 0.00065 0.00042 0.00105 1.92100 A21 1.85621 -0.00002 -0.00026 0.00006 -0.00020 1.85601 A22 1.96564 -0.00004 -0.00038 -0.00100 -0.00135 1.96429 A23 1.91385 0.00002 0.00051 0.00040 0.00089 1.91474 A24 1.91668 0.00001 -0.00024 0.00009 -0.00015 1.91653 A25 1.91986 -0.00001 0.00038 0.00035 0.00072 1.92058 A26 1.89514 0.00003 -0.00025 0.00013 -0.00013 1.89501 A27 1.84896 -0.00001 -0.00001 0.00010 0.00009 1.84905 A28 2.15414 0.00003 -0.00033 -0.00016 -0.00044 2.15369 A29 2.12376 -0.00006 -0.00021 -0.00002 -0.00026 2.12350 A30 2.00519 0.00003 0.00056 0.00017 0.00070 2.00589 D1 -0.27602 -0.00001 -0.00295 0.00232 -0.00065 -0.27667 D2 1.85041 0.00000 -0.00329 0.00189 -0.00140 1.84902 D3 -2.41659 0.00001 -0.00353 0.00225 -0.00130 -2.41789 D4 2.88066 -0.00001 -0.00142 0.00171 0.00027 2.88093 D5 -1.27609 0.00000 -0.00176 0.00128 -0.00048 -1.27657 D6 0.74009 0.00001 -0.00200 0.00164 -0.00038 0.73971 D7 0.02333 0.00002 0.00313 -0.00087 0.00224 0.02556 D8 -3.13447 0.00000 0.00391 -0.00188 0.00202 -3.13245 D9 -3.13435 0.00002 0.00150 -0.00022 0.00126 -3.13309 D10 -0.00896 0.00000 0.00229 -0.00123 0.00104 -0.00791 D11 0.76695 0.00002 0.00333 -0.00078 0.00256 0.76951 D12 2.89988 0.00002 0.00451 -0.00073 0.00378 2.90367 D13 -1.34856 0.00002 0.00481 -0.00071 0.00410 -1.34446 D14 -1.34770 0.00003 0.00455 -0.00059 0.00395 -1.34375 D15 0.78523 0.00003 0.00573 -0.00054 0.00517 0.79041 D16 2.81998 0.00002 0.00602 -0.00052 0.00549 2.82547 D17 2.91051 0.00002 0.00459 -0.00086 0.00373 2.91424 D18 -1.23975 0.00002 0.00577 -0.00082 0.00496 -1.23479 D19 0.79500 0.00001 0.00607 -0.00079 0.00527 0.80027 D20 -1.02702 -0.00003 -0.00362 -0.00231 -0.00595 -1.03297 D21 1.08771 -0.00003 -0.00430 -0.00273 -0.00705 1.08066 D22 3.12452 -0.00003 -0.00397 -0.00254 -0.00652 3.11800 D23 3.12523 -0.00004 -0.00445 -0.00261 -0.00708 3.11815 D24 -1.04323 -0.00005 -0.00514 -0.00303 -0.00818 -1.05140 D25 0.99359 -0.00005 -0.00480 -0.00284 -0.00765 0.98594 D26 1.08809 -0.00004 -0.00480 -0.00268 -0.00748 1.08060 D27 -3.08037 -0.00004 -0.00549 -0.00310 -0.00858 -3.08896 D28 -1.04356 -0.00004 -0.00515 -0.00291 -0.00806 -1.05162 D29 0.76372 0.00003 0.00353 0.00345 0.00698 0.77070 D30 2.90768 0.00001 0.00413 0.00349 0.00762 2.91531 D31 -1.35061 0.00002 0.00427 0.00389 0.00816 -1.34245 D32 -1.35133 0.00003 0.00416 0.00379 0.00794 -1.34339 D33 0.79263 0.00000 0.00475 0.00383 0.00858 0.80121 D34 2.81752 0.00001 0.00489 0.00423 0.00911 2.82664 D35 2.89727 0.00003 0.00401 0.00352 0.00754 2.90481 D36 -1.24194 0.00001 0.00461 0.00357 0.00818 -1.23377 D37 0.78295 0.00002 0.00475 0.00396 0.00871 0.79166 D38 -0.27249 -0.00003 -0.00345 -0.00204 -0.00550 -0.27799 D39 2.88430 -0.00001 -0.00418 -0.00110 -0.00529 2.87901 D40 -2.41309 -0.00002 -0.00412 -0.00211 -0.00623 -2.41932 D41 0.74371 0.00000 -0.00485 -0.00117 -0.00602 0.73768 D42 1.85408 -0.00002 -0.00416 -0.00249 -0.00666 1.84742 D43 -1.27231 -0.00001 -0.00490 -0.00155 -0.00645 -1.27876 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.013622 0.001800 NO RMS Displacement 0.003729 0.001200 NO Predicted change in Energy=-2.822032D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.635603 0.022901 0.087373 2 6 0 -2.150431 0.034202 -0.128268 3 6 0 -1.544880 1.439844 0.012862 4 6 0 -2.121160 2.164308 1.236820 5 6 0 -3.648596 2.296136 1.127249 6 6 0 -4.303645 1.028612 0.661781 7 1 0 -0.444816 1.372281 0.091180 8 1 0 -1.681046 -0.653619 0.606744 9 1 0 -1.908626 -0.377780 -1.127776 10 1 0 -4.140692 -0.881459 -0.246983 11 1 0 -1.862453 1.604208 2.155916 12 1 0 -1.660999 3.163324 1.341675 13 1 0 -4.068133 2.603233 2.105387 14 1 0 -3.906174 3.109466 0.415884 15 1 0 -5.380927 0.987008 0.811873 16 1 0 -1.756787 2.028043 -0.900563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500788 0.000000 3 C 2.526738 1.537023 0.000000 4 C 2.863632 2.530152 1.534606 0.000000 5 C 2.499822 2.989509 2.529963 1.537026 0.000000 6 C 1.337041 2.499871 2.863737 2.526602 1.500789 7 H 3.464385 2.178929 1.104916 2.179432 3.491584 8 H 2.132538 1.110704 2.180327 2.920857 3.583746 9 H 2.149322 1.107798 2.176493 3.478317 3.906720 10 H 1.088474 2.194007 3.492020 3.944220 3.496825 11 H 3.150153 2.786637 2.172683 1.106969 2.174220 12 H 3.915941 3.491659 2.179360 1.104888 2.179113 13 H 3.304175 3.907264 3.478353 2.176642 1.107733 14 H 3.115768 3.582734 2.919893 2.180261 1.110807 15 H 2.121452 3.496828 3.944456 3.491805 2.194140 16 H 2.920028 2.174119 1.106900 2.172496 2.786186 6 7 8 9 10 6 C 0.000000 7 H 3.915897 0.000000 8 H 3.116240 2.428650 0.000000 9 H 3.304023 2.586755 1.770999 0.000000 10 H 2.121503 4.342026 2.613545 2.451858 0.000000 11 H 2.919447 2.515278 2.744198 3.835758 4.140391 12 H 3.464510 2.500136 3.887104 4.324225 5.003297 13 H 2.149162 4.324431 4.307110 4.899311 4.204995 14 H 2.132698 3.886418 4.375892 4.305110 4.052391 15 H 1.088483 5.003302 4.052512 4.204969 2.480025 16 H 3.150597 1.770550 3.077177 2.421294 3.817770 11 12 13 14 15 11 H 0.000000 12 H 1.770428 0.000000 13 H 2.421906 2.586745 0.000000 14 H 3.077387 2.429156 1.771136 0.000000 15 H 3.816681 4.342224 2.451284 2.614676 0.000000 16 H 3.087534 2.515088 3.835217 2.742694 4.141326 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 -0.667047 -1.307285 -0.043953 2 6 0 -1.490438 -0.054480 -0.113758 3 6 0 -0.701238 1.194142 0.311148 4 6 0 0.701345 1.193970 -0.311570 5 6 0 1.490354 -0.054423 0.114372 6 6 0 0.667112 -1.307283 0.043789 7 1 0 -1.249974 2.107150 0.017642 8 1 0 -1.859083 0.068986 -1.154200 9 1 0 -2.393998 -0.158112 0.518741 10 1 0 -1.237066 -2.233627 -0.085703 11 1 0 0.617872 1.221060 -1.415055 12 1 0 1.249896 2.107285 -0.018786 13 1 0 2.394573 -0.158263 -0.517039 14 1 0 1.857700 0.069440 1.155336 15 1 0 1.237122 -2.233694 0.084362 16 1 0 -0.617568 1.221932 1.414531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7102236 4.5416428 2.5441313 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4374075069 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\hrc115\3rd Year\Transition States\hrc115_daprod3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000105 -0.000060 -0.000285 Ang= 0.04 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) = -0.618460400722E-02 A.U. after 9 cycles NFock= 8 Conv=0.78D-08 -V/T= 0.9997 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 -0.000055577 0.000135914 0.000008582 2 6 0.000014385 -0.000127035 0.000125105 3 6 0.000089951 0.000002304 0.000065665 4 6 0.000063826 0.000047376 -0.000010426 5 6 -0.000081948 0.000113355 -0.000185520 6 6 0.000095597 -0.000140457 0.000006377 7 1 -0.000048047 0.000051854 -0.000026957 8 1 -0.000009410 0.000052241 -0.000054013 9 1 -0.000011802 -0.000017841 -0.000039141 10 1 -0.000022151 -0.000000772 0.000002082 11 1 -0.000021989 -0.000024694 0.000022613 12 1 0.000001816 -0.000049495 0.000019970 13 1 -0.000017117 0.000017902 0.000056501 14 1 0.000025394 -0.000075407 0.000093632 15 1 -0.000005751 0.000002940 -0.000021261 16 1 -0.000017177 0.000011815 -0.000063209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185520 RMS 0.000064159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129826 RMS 0.000028467 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -3.65D-06 DEPred=-2.82D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.90D-02 DXNew= 4.0363D+00 1.1709D-01 Trust test= 1.29D+00 RLast= 3.90D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00125 0.00308 0.00793 0.01638 0.01709 Eigenvalues --- 0.02974 0.03651 0.04265 0.04439 0.05041 Eigenvalues --- 0.05402 0.05853 0.06001 0.07669 0.08169 Eigenvalues --- 0.08177 0.09428 0.09536 0.09713 0.11778 Eigenvalues --- 0.12225 0.15909 0.15987 0.18686 0.18959 Eigenvalues --- 0.21950 0.28940 0.29169 0.29965 0.30599 Eigenvalues --- 0.30790 0.30917 0.31369 0.31375 0.31400 Eigenvalues --- 0.31427 0.31463 0.31477 0.31785 0.33926 Eigenvalues --- 0.39505 0.73815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.44590014D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21539 -0.26160 0.00391 -0.00874 0.05104 Iteration 1 RMS(Cart)= 0.00114913 RMS(Int)= 0.00000511 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83608 0.00001 -0.00004 0.00013 0.00009 2.83617 R2 2.52664 -0.00013 -0.00011 -0.00002 -0.00014 2.52650 R3 2.05692 0.00001 0.00000 0.00006 0.00006 2.05697 R4 2.90455 0.00007 -0.00005 0.00025 0.00020 2.90476 R5 2.09893 -0.00007 0.00004 -0.00021 -0.00016 2.09876 R6 2.09343 0.00004 -0.00016 0.00018 0.00002 2.09345 R7 2.89999 0.00002 -0.00001 0.00007 0.00006 2.90004 R8 2.08799 -0.00005 -0.00032 0.00001 -0.00031 2.08768 R9 2.09174 0.00006 0.00024 0.00005 0.00029 2.09203 R10 2.90456 0.00005 0.00007 0.00012 0.00019 2.90475 R11 2.09187 0.00003 -0.00005 0.00012 0.00006 2.09193 R12 2.08793 -0.00004 -0.00015 -0.00006 -0.00020 2.08773 R13 2.83608 0.00001 -0.00006 0.00014 0.00008 2.83616 R14 2.09331 0.00006 0.00003 0.00014 0.00016 2.09347 R15 2.09912 -0.00012 -0.00014 -0.00025 -0.00039 2.09873 R16 2.05694 0.00000 -0.00001 0.00003 0.00003 2.05696 A1 2.15377 0.00003 -0.00013 0.00012 0.00001 2.15378 A2 2.00570 0.00001 0.00023 -0.00005 0.00017 2.00587 A3 2.12360 -0.00003 -0.00010 -0.00007 -0.00018 2.12342 A4 1.96446 -0.00002 -0.00061 -0.00003 -0.00062 1.96383 A5 1.89490 0.00003 -0.00003 0.00039 0.00036 1.89525 A6 1.92074 -0.00001 0.00038 -0.00038 -0.00001 1.92073 A7 1.91673 0.00000 0.00010 0.00004 0.00014 1.91687 A8 1.91448 0.00001 0.00015 -0.00002 0.00013 1.91460 A9 1.84889 0.00000 0.00003 0.00003 0.00006 1.84895 A10 1.93587 -0.00002 -0.00048 -0.00009 -0.00056 1.93531 A11 1.92073 0.00002 0.00046 0.00021 0.00066 1.92138 A12 1.91216 0.00000 -0.00020 -0.00007 -0.00027 1.91190 A13 1.92432 0.00000 0.00035 -0.00003 0.00031 1.92463 A14 1.91284 0.00001 -0.00005 0.00010 0.00005 1.91289 A15 1.85624 -0.00001 -0.00005 -0.00013 -0.00018 1.85607 A16 1.93565 -0.00001 -0.00034 -0.00007 -0.00039 1.93526 A17 1.91302 0.00001 0.00008 -0.00005 0.00003 1.91305 A18 1.92425 0.00000 0.00018 0.00014 0.00032 1.92457 A19 1.91223 0.00000 -0.00007 -0.00019 -0.00026 1.91196 A20 1.92100 0.00000 0.00025 0.00014 0.00038 1.92139 A21 1.85601 0.00000 -0.00010 0.00003 -0.00006 1.85595 A22 1.96429 -0.00003 -0.00008 -0.00029 -0.00035 1.96394 A23 1.91474 0.00000 0.00003 -0.00010 -0.00008 1.91466 A24 1.91653 0.00001 0.00003 0.00015 0.00018 1.91671 A25 1.92058 0.00001 -0.00013 0.00008 -0.00005 1.92054 A26 1.89501 0.00002 0.00014 0.00022 0.00036 1.89537 A27 1.84905 -0.00001 0.00000 -0.00004 -0.00004 1.84901 A28 2.15369 0.00003 0.00012 -0.00001 0.00013 2.15382 A29 2.12350 -0.00002 -0.00019 0.00005 -0.00015 2.12335 A30 2.00589 -0.00001 0.00006 -0.00004 0.00002 2.00590 D1 -0.27667 -0.00001 -0.00221 0.00064 -0.00157 -0.27825 D2 1.84902 -0.00001 -0.00249 0.00093 -0.00156 1.84746 D3 -2.41789 -0.00001 -0.00226 0.00097 -0.00129 -2.41918 D4 2.88093 0.00000 -0.00199 0.00054 -0.00145 2.87947 D5 -1.27657 0.00000 -0.00227 0.00083 -0.00144 -1.27801 D6 0.73971 0.00000 -0.00204 0.00087 -0.00117 0.73854 D7 0.02556 0.00001 0.00049 -0.00004 0.00045 0.02601 D8 -3.13245 0.00000 -0.00004 -0.00002 -0.00007 -3.13252 D9 -3.13309 0.00000 0.00026 0.00007 0.00033 -3.13276 D10 -0.00791 -0.00001 -0.00027 0.00008 -0.00019 -0.00811 D11 0.76951 0.00001 0.00258 -0.00043 0.00215 0.77166 D12 2.90367 0.00001 0.00301 -0.00039 0.00261 2.90628 D13 -1.34446 0.00001 0.00309 -0.00047 0.00262 -1.34183 D14 -1.34375 -0.00001 0.00295 -0.00093 0.00202 -1.34173 D15 0.79041 0.00000 0.00337 -0.00089 0.00248 0.79289 D16 2.82547 -0.00001 0.00346 -0.00096 0.00249 2.82796 D17 2.91424 -0.00001 0.00277 -0.00097 0.00180 2.91604 D18 -1.23479 -0.00001 0.00319 -0.00093 0.00226 -1.23253 D19 0.80027 -0.00001 0.00327 -0.00100 0.00227 0.80255 D20 -1.03297 -0.00001 -0.00142 -0.00042 -0.00185 -1.03482 D21 1.08066 -0.00001 -0.00168 -0.00073 -0.00241 1.07825 D22 3.11800 -0.00001 -0.00164 -0.00064 -0.00229 3.11571 D23 3.11815 -0.00002 -0.00191 -0.00060 -0.00252 3.11564 D24 -1.05140 -0.00003 -0.00217 -0.00091 -0.00308 -1.05448 D25 0.98594 -0.00002 -0.00213 -0.00082 -0.00295 0.98298 D26 1.08060 -0.00002 -0.00202 -0.00049 -0.00251 1.07809 D27 -3.08896 -0.00002 -0.00228 -0.00080 -0.00308 -3.09203 D28 -1.05162 -0.00002 -0.00224 -0.00071 -0.00295 -1.05457 D29 0.77070 0.00001 -0.00038 0.00094 0.00057 0.77127 D30 2.91531 0.00000 -0.00057 0.00078 0.00021 2.91551 D31 -1.34245 0.00000 -0.00053 0.00075 0.00022 -1.34224 D32 -1.34339 0.00001 -0.00021 0.00117 0.00096 -1.34243 D33 0.80121 0.00000 -0.00041 0.00101 0.00060 0.80181 D34 2.82664 -0.00001 -0.00036 0.00098 0.00061 2.82725 D35 2.90481 0.00001 -0.00020 0.00116 0.00097 2.90578 D36 -1.23377 0.00000 -0.00039 0.00100 0.00060 -1.23316 D37 0.79166 0.00000 -0.00035 0.00097 0.00062 0.79228 D38 -0.27799 -0.00001 0.00084 -0.00073 0.00011 -0.27788 D39 2.87901 0.00000 0.00135 -0.00075 0.00060 2.87961 D40 -2.41932 0.00000 0.00095 -0.00046 0.00049 -2.41883 D41 0.73768 0.00002 0.00146 -0.00047 0.00098 0.73867 D42 1.84742 0.00000 0.00094 -0.00058 0.00036 1.84778 D43 -1.27876 0.00001 0.00144 -0.00059 0.00085 -1.27791 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004635 0.001800 NO RMS Displacement 0.001149 0.001200 YES Predicted change in Energy=-3.473758D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.635409 0.023088 0.087206 2 6 0 -2.150053 0.033899 -0.127512 3 6 0 -1.545221 1.440094 0.012366 4 6 0 -2.120967 2.163953 1.236969 5 6 0 -3.648444 2.296343 1.127187 6 6 0 -4.303416 1.028836 0.661419 7 1 0 -0.445103 1.374055 0.088914 8 1 0 -1.680914 -0.652902 0.608480 9 1 0 -1.907694 -0.379157 -1.126455 10 1 0 -4.140781 -0.881004 -0.247541 11 1 0 -1.862902 1.602741 2.155608 12 1 0 -1.660209 3.162448 1.343027 13 1 0 -4.068004 2.603121 2.105512 14 1 0 -3.905779 3.109911 0.416330 15 1 0 -5.380834 0.987458 0.810697 16 1 0 -1.759240 2.027827 -0.901051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500834 0.000000 3 C 2.526339 1.537131 0.000000 4 C 2.863353 2.529780 1.534636 0.000000 5 C 2.499883 2.989665 2.529729 1.537129 0.000000 6 C 1.336968 2.499857 2.863222 2.526427 1.500833 7 H 3.464559 2.179384 1.104754 2.179561 3.491420 8 H 2.132777 1.110617 2.180457 2.919472 3.583054 9 H 2.149366 1.107809 2.176689 3.478314 3.907353 10 H 1.088503 2.194186 3.491701 3.944006 3.496828 11 H 3.148868 2.785024 2.172754 1.107002 2.174142 12 H 3.915876 3.491454 2.179538 1.104780 2.179405 13 H 3.304128 3.907151 3.478264 2.176738 1.107819 14 H 3.116071 3.583321 2.919539 2.180330 1.110600 15 H 2.121310 3.496778 3.943873 3.491788 2.194201 16 H 2.918157 2.174132 1.107053 2.172673 2.784769 6 7 8 9 10 6 C 0.000000 7 H 3.915803 0.000000 8 H 3.115856 2.430171 0.000000 9 H 3.304303 2.586513 1.770978 0.000000 10 H 2.121355 4.342410 2.614526 2.451737 0.000000 11 H 2.918574 2.516679 2.741287 3.834301 4.139184 12 H 3.464597 2.499526 3.885471 4.324646 5.003264 13 H 2.149231 4.324659 4.305925 4.899646 4.204911 14 H 2.132852 3.885444 4.375581 4.306521 4.052574 15 H 1.088497 5.003186 4.052293 4.205104 2.479667 16 H 3.148353 1.770425 3.077520 2.422069 3.815771 11 12 13 14 15 11 H 0.000000 12 H 1.770327 0.000000 13 H 2.421929 2.586833 0.000000 14 H 3.077335 2.429838 1.771013 0.000000 15 H 3.816176 4.342466 2.451618 2.614598 0.000000 16 H 3.087816 2.516557 3.834159 2.741173 4.138646 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 -0.667615 -1.306836 -0.043812 2 6 0 -1.490477 -0.053674 -0.114431 3 6 0 -0.700544 1.194110 0.311965 4 6 0 0.701568 1.193618 -0.311883 5 6 0 1.490427 -0.054926 0.114269 6 6 0 0.666470 -1.307382 0.043924 7 1 0 -1.248718 2.108029 0.020868 8 1 0 -1.857879 0.070467 -1.155140 9 1 0 -2.394765 -0.157005 0.517096 10 1 0 -1.237894 -2.233075 -0.085066 11 1 0 0.617238 1.219699 -1.415360 12 1 0 1.250466 2.107034 -0.020470 13 1 0 2.394385 -0.159248 -0.517587 14 1 0 1.858273 0.069052 1.154822 15 1 0 1.235924 -2.234123 0.085154 16 1 0 -0.616009 1.219707 1.415490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7108908 4.5414928 2.5446295 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4406561801 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\hrc115\3rd Year\Transition States\hrc115_daprod3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 -0.000042 0.000210 Ang= -0.03 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) = -0.618504275570E-02 A.U. after 8 cycles NFock= 7 Conv=0.86D-08 -V/T= 0.9997 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 0.000002064 0.000015735 -0.000005396 2 6 0.000012701 -0.000040807 0.000066491 3 6 -0.000000156 0.000012365 0.000011349 4 6 0.000016930 0.000009466 -0.000017949 5 6 -0.000025084 0.000037904 -0.000058227 6 6 0.000019794 -0.000019821 0.000006876 7 1 -0.000006007 0.000007995 -0.000002847 8 1 -0.000009720 0.000039073 -0.000036553 9 1 -0.000005154 -0.000009081 -0.000026255 10 1 0.000001943 -0.000001550 0.000002335 11 1 -0.000003917 -0.000014492 0.000013883 12 1 -0.000003326 -0.000014722 0.000000923 13 1 -0.000005945 0.000007275 0.000023142 14 1 0.000007519 -0.000030647 0.000032740 15 1 -0.000005257 0.000011285 -0.000005838 16 1 0.000003613 -0.000009980 -0.000004675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066491 RMS 0.000021082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052491 RMS 0.000009674 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -4.39D-07 DEPred=-3.47D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.16D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00130 0.00318 0.00744 0.01631 0.01701 Eigenvalues --- 0.02782 0.03654 0.04268 0.04439 0.05036 Eigenvalues --- 0.05392 0.05854 0.05999 0.07610 0.08164 Eigenvalues --- 0.08180 0.09427 0.09531 0.09645 0.11759 Eigenvalues --- 0.12236 0.15943 0.15979 0.18664 0.18851 Eigenvalues --- 0.21950 0.28833 0.29202 0.29872 0.30244 Eigenvalues --- 0.30778 0.30871 0.31328 0.31377 0.31398 Eigenvalues --- 0.31449 0.31463 0.31475 0.31852 0.32217 Eigenvalues --- 0.39915 0.74515 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.83586215D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22761 -0.22975 -0.02586 0.02693 0.00108 Iteration 1 RMS(Cart)= 0.00024423 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83617 -0.00001 0.00001 -0.00002 -0.00001 2.83616 R2 2.52650 -0.00001 -0.00003 0.00002 -0.00001 2.52649 R3 2.05697 0.00000 0.00001 0.00000 0.00001 2.05698 R4 2.90476 0.00000 0.00004 -0.00003 0.00001 2.90476 R5 2.09876 -0.00005 -0.00007 -0.00012 -0.00019 2.09857 R6 2.09345 0.00003 0.00003 0.00006 0.00009 2.09354 R7 2.90004 -0.00001 -0.00001 -0.00002 -0.00003 2.90001 R8 2.08768 -0.00001 -0.00006 0.00001 -0.00005 2.08763 R9 2.09203 0.00000 0.00007 -0.00005 0.00002 2.09204 R10 2.90475 0.00001 0.00004 0.00000 0.00004 2.90480 R11 2.09193 0.00002 0.00002 0.00004 0.00006 2.09199 R12 2.08773 -0.00001 -0.00004 -0.00003 -0.00007 2.08766 R13 2.83616 0.00000 0.00000 0.00000 0.00000 2.83616 R14 2.09347 0.00002 0.00007 0.00003 0.00009 2.09357 R15 2.09873 -0.00005 -0.00013 -0.00006 -0.00018 2.09855 R16 2.05696 0.00000 0.00001 0.00000 0.00002 2.05698 A1 2.15378 0.00000 0.00000 0.00005 0.00005 2.15383 A2 2.00587 0.00000 0.00004 -0.00006 -0.00002 2.00585 A3 2.12342 0.00000 -0.00004 0.00001 -0.00003 2.12339 A4 1.96383 0.00000 -0.00016 0.00004 -0.00012 1.96371 A5 1.89525 0.00001 0.00013 0.00008 0.00021 1.89547 A6 1.92073 -0.00001 -0.00004 -0.00008 -0.00012 1.92061 A7 1.91687 -0.00001 0.00003 -0.00005 -0.00003 1.91684 A8 1.91460 0.00001 0.00003 -0.00001 0.00001 1.91462 A9 1.84895 0.00000 0.00003 0.00002 0.00005 1.84900 A10 1.93531 0.00000 -0.00010 -0.00001 -0.00011 1.93520 A11 1.92138 0.00000 0.00014 -0.00004 0.00010 1.92149 A12 1.91190 0.00000 -0.00007 -0.00001 -0.00007 1.91182 A13 1.92463 0.00000 0.00004 0.00000 0.00003 1.92466 A14 1.91289 0.00001 0.00003 0.00007 0.00010 1.91299 A15 1.85607 0.00000 -0.00004 -0.00001 -0.00005 1.85601 A16 1.93526 0.00000 -0.00002 -0.00003 -0.00005 1.93520 A17 1.91305 0.00000 0.00000 -0.00001 -0.00002 1.91303 A18 1.92457 0.00000 0.00004 0.00003 0.00007 1.92464 A19 1.91196 0.00000 -0.00007 -0.00003 -0.00010 1.91186 A20 1.92139 0.00000 0.00006 0.00002 0.00008 1.92147 A21 1.85595 0.00000 -0.00001 0.00003 0.00003 1.85598 A22 1.96394 -0.00001 -0.00005 -0.00012 -0.00017 1.96377 A23 1.91466 0.00000 -0.00005 0.00001 -0.00005 1.91461 A24 1.91671 0.00000 0.00006 0.00004 0.00010 1.91681 A25 1.92054 0.00000 -0.00006 0.00005 -0.00001 1.92053 A26 1.89537 0.00001 0.00011 0.00002 0.00014 1.89551 A27 1.84901 0.00000 -0.00001 0.00000 0.00000 1.84901 A28 2.15382 0.00001 0.00005 -0.00003 0.00003 2.15385 A29 2.12335 0.00001 -0.00003 0.00005 0.00002 2.12337 A30 2.00590 -0.00001 -0.00002 -0.00003 -0.00005 2.00585 D1 -0.27825 0.00000 -0.00052 0.00061 0.00009 -0.27815 D2 1.84746 -0.00001 -0.00050 0.00063 0.00013 1.84759 D3 -2.41918 0.00000 -0.00041 0.00065 0.00025 -2.41894 D4 2.87947 0.00000 -0.00039 0.00043 0.00004 2.87951 D5 -1.27801 0.00000 -0.00037 0.00045 0.00007 -1.27793 D6 0.73854 0.00000 -0.00028 0.00047 0.00019 0.73873 D7 0.02601 0.00000 0.00013 -0.00035 -0.00022 0.02579 D8 -3.13252 0.00000 -0.00014 -0.00023 -0.00037 -3.13289 D9 -3.13276 0.00000 0.00000 -0.00016 -0.00016 -3.13292 D10 -0.00811 0.00000 -0.00027 -0.00004 -0.00031 -0.00842 D11 0.77166 0.00000 0.00056 -0.00035 0.00020 0.77186 D12 2.90628 0.00000 0.00063 -0.00039 0.00024 2.90652 D13 -1.34183 0.00000 0.00063 -0.00044 0.00019 -1.34164 D14 -1.34173 0.00000 0.00048 -0.00045 0.00003 -1.34170 D15 0.79289 0.00000 0.00055 -0.00049 0.00007 0.79296 D16 2.82796 -0.00001 0.00055 -0.00053 0.00002 2.82798 D17 2.91604 0.00000 0.00041 -0.00044 -0.00003 2.91601 D18 -1.23253 0.00000 0.00049 -0.00048 0.00001 -1.23252 D19 0.80255 -0.00001 0.00049 -0.00052 -0.00004 0.80251 D20 -1.03482 -0.00001 -0.00029 -0.00016 -0.00045 -1.03527 D21 1.07825 -0.00001 -0.00040 -0.00023 -0.00063 1.07762 D22 3.11571 0.00000 -0.00039 -0.00018 -0.00057 3.11515 D23 3.11564 -0.00001 -0.00043 -0.00010 -0.00053 3.11511 D24 -1.05448 -0.00001 -0.00053 -0.00017 -0.00070 -1.05519 D25 0.98298 0.00000 -0.00052 -0.00012 -0.00064 0.98234 D26 1.07809 -0.00001 -0.00042 -0.00013 -0.00055 1.07754 D27 -3.09203 -0.00001 -0.00053 -0.00019 -0.00072 -3.09275 D28 -1.05457 0.00000 -0.00051 -0.00014 -0.00066 -1.05522 D29 0.77127 0.00000 -0.00013 0.00041 0.00028 0.77155 D30 2.91551 0.00000 -0.00028 0.00040 0.00012 2.91563 D31 -1.34224 0.00000 -0.00028 0.00043 0.00015 -1.34209 D32 -1.34243 0.00000 -0.00007 0.00047 0.00040 -1.34203 D33 0.80181 0.00000 -0.00021 0.00046 0.00024 0.80206 D34 2.82725 0.00000 -0.00022 0.00049 0.00027 2.82752 D35 2.90578 0.00000 -0.00005 0.00043 0.00038 2.90616 D36 -1.23316 0.00000 -0.00020 0.00042 0.00022 -1.23294 D37 0.79228 0.00000 -0.00020 0.00046 0.00025 0.79253 D38 -0.27788 0.00000 0.00022 -0.00017 0.00004 -0.27784 D39 2.87961 0.00000 0.00047 -0.00029 0.00018 2.87979 D40 -2.41883 0.00000 0.00036 -0.00014 0.00023 -2.41860 D41 0.73867 0.00001 0.00062 -0.00025 0.00036 0.73903 D42 1.84778 0.00000 0.00034 -0.00018 0.00016 1.84794 D43 -1.27791 0.00000 0.00059 -0.00030 0.00029 -1.27762 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000888 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-3.431977D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5008 -DE/DX = 0.0 ! ! R2 R(1,6) 1.337 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5371 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1106 -DE/DX = -0.0001 ! ! R6 R(2,9) 1.1078 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5346 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1048 -DE/DX = 0.0 ! ! R9 R(3,16) 1.1071 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5371 -DE/DX = 0.0 ! ! R11 R(4,11) 1.107 -DE/DX = 0.0 ! ! R12 R(4,12) 1.1048 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5008 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1078 -DE/DX = 0.0 ! ! R15 R(5,14) 1.1106 -DE/DX = 0.0 ! ! R16 R(6,15) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.4025 -DE/DX = 0.0 ! ! A2 A(2,1,10) 114.928 -DE/DX = 0.0 ! ! A3 A(6,1,10) 121.6629 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.5192 -DE/DX = 0.0 ! ! A5 A(1,2,8) 108.59 -DE/DX = 0.0 ! ! A6 A(1,2,9) 110.0499 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.8284 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.6986 -DE/DX = 0.0 ! ! A9 A(8,2,9) 105.9368 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.8852 -DE/DX = 0.0 ! ! A11 A(2,3,7) 110.0872 -DE/DX = 0.0 ! ! A12 A(2,3,16) 109.5436 -DE/DX = 0.0 ! ! A13 A(4,3,7) 110.2732 -DE/DX = 0.0 ! ! A14 A(4,3,16) 109.6004 -DE/DX = 0.0 ! ! A15 A(7,3,16) 106.3448 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.882 -DE/DX = 0.0 ! ! A17 A(3,4,11) 109.6096 -DE/DX = 0.0 ! ! A18 A(3,4,12) 110.2698 -DE/DX = 0.0 ! ! A19 A(5,4,11) 109.5475 -DE/DX = 0.0 ! ! A20 A(5,4,12) 110.0875 -DE/DX = 0.0 ! ! A21 A(11,4,12) 106.3381 -DE/DX = 0.0 ! ! A22 A(4,5,6) 112.5253 -DE/DX = 0.0 ! ! A23 A(4,5,13) 109.7019 -DE/DX = 0.0 ! ! A24 A(4,5,14) 109.8196 -DE/DX = 0.0 ! ! A25 A(6,5,13) 110.0387 -DE/DX = 0.0 ! ! A26 A(6,5,14) 108.5968 -DE/DX = 0.0 ! ! A27 A(13,5,14) 105.9403 -DE/DX = 0.0 ! ! A28 A(1,6,5) 123.4048 -DE/DX = 0.0 ! ! A29 A(1,6,15) 121.659 -DE/DX = 0.0 ! ! A30 A(5,6,15) 114.9298 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -15.9423 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 105.8516 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -138.6089 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 164.9816 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -73.2244 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 42.3151 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.4904 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) -179.4801 -DE/DX = 0.0 ! ! D9 D(10,1,6,5) -179.4941 -DE/DX = 0.0 ! ! D10 D(10,1,6,15) -0.4646 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 44.2128 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 166.5176 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -76.8813 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -76.8754 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 45.4293 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 162.0304 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) 167.0767 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) -70.6185 -DE/DX = 0.0 ! ! D19 D(9,2,3,16) 45.9826 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -59.2907 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 61.7789 -DE/DX = 0.0 ! ! D22 D(2,3,4,12) 178.5171 -DE/DX = 0.0 ! ! D23 D(7,3,4,5) 178.5129 -DE/DX = 0.0 ! ! D24 D(7,3,4,11) -60.4175 -DE/DX = 0.0 ! ! D25 D(7,3,4,12) 56.3207 -DE/DX = 0.0 ! ! D26 D(16,3,4,5) 61.77 -DE/DX = 0.0 ! ! D27 D(16,3,4,11) -177.1604 -DE/DX = 0.0 ! ! D28 D(16,3,4,12) -60.4222 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 44.1905 -DE/DX = 0.0 ! ! D30 D(3,4,5,13) 167.0466 -DE/DX = 0.0 ! ! D31 D(3,4,5,14) -76.9044 -DE/DX = 0.0 ! ! D32 D(11,4,5,6) -76.9158 -DE/DX = 0.0 ! ! D33 D(11,4,5,13) 45.9404 -DE/DX = 0.0 ! ! D34 D(11,4,5,14) 161.9894 -DE/DX = 0.0 ! ! D35 D(12,4,5,6) 166.4889 -DE/DX = 0.0 ! ! D36 D(12,4,5,13) -70.6549 -DE/DX = 0.0 ! ! D37 D(12,4,5,14) 45.394 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -15.9215 -DE/DX = 0.0 ! ! D39 D(4,5,6,15) 164.9895 -DE/DX = 0.0 ! ! D40 D(13,5,6,1) -138.5885 -DE/DX = 0.0 ! ! D41 D(13,5,6,15) 42.3225 -DE/DX = 0.0 ! ! D42 D(14,5,6,1) 105.8701 -DE/DX = 0.0 ! ! D43 D(14,5,6,15) -73.2189 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.635409 0.023088 0.087206 2 6 0 -2.150053 0.033899 -0.127512 3 6 0 -1.545221 1.440094 0.012366 4 6 0 -2.120967 2.163953 1.236969 5 6 0 -3.648444 2.296343 1.127187 6 6 0 -4.303416 1.028836 0.661419 7 1 0 -0.445103 1.374055 0.088914 8 1 0 -1.680914 -0.652902 0.608480 9 1 0 -1.907694 -0.379157 -1.126455 10 1 0 -4.140781 -0.881004 -0.247541 11 1 0 -1.862902 1.602741 2.155608 12 1 0 -1.660209 3.162448 1.343027 13 1 0 -4.068004 2.603121 2.105512 14 1 0 -3.905779 3.109911 0.416330 15 1 0 -5.380834 0.987458 0.810697 16 1 0 -1.759240 2.027827 -0.901051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500834 0.000000 3 C 2.526339 1.537131 0.000000 4 C 2.863353 2.529780 1.534636 0.000000 5 C 2.499883 2.989665 2.529729 1.537129 0.000000 6 C 1.336968 2.499857 2.863222 2.526427 1.500833 7 H 3.464559 2.179384 1.104754 2.179561 3.491420 8 H 2.132777 1.110617 2.180457 2.919472 3.583054 9 H 2.149366 1.107809 2.176689 3.478314 3.907353 10 H 1.088503 2.194186 3.491701 3.944006 3.496828 11 H 3.148868 2.785024 2.172754 1.107002 2.174142 12 H 3.915876 3.491454 2.179538 1.104780 2.179405 13 H 3.304128 3.907151 3.478264 2.176738 1.107819 14 H 3.116071 3.583321 2.919539 2.180330 1.110600 15 H 2.121310 3.496778 3.943873 3.491788 2.194201 16 H 2.918157 2.174132 1.107053 2.172673 2.784769 6 7 8 9 10 6 C 0.000000 7 H 3.915803 0.000000 8 H 3.115856 2.430171 0.000000 9 H 3.304303 2.586513 1.770978 0.000000 10 H 2.121355 4.342410 2.614526 2.451737 0.000000 11 H 2.918574 2.516679 2.741287 3.834301 4.139184 12 H 3.464597 2.499526 3.885471 4.324646 5.003264 13 H 2.149231 4.324659 4.305925 4.899646 4.204911 14 H 2.132852 3.885444 4.375581 4.306521 4.052574 15 H 1.088497 5.003186 4.052293 4.205104 2.479667 16 H 3.148353 1.770425 3.077520 2.422069 3.815771 11 12 13 14 15 11 H 0.000000 12 H 1.770327 0.000000 13 H 2.421929 2.586833 0.000000 14 H 3.077335 2.429838 1.771013 0.000000 15 H 3.816176 4.342466 2.451618 2.614598 0.000000 16 H 3.087816 2.516557 3.834159 2.741173 4.138646 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 -0.667615 -1.306836 -0.043812 2 6 0 -1.490477 -0.053674 -0.114431 3 6 0 -0.700544 1.194110 0.311965 4 6 0 0.701568 1.193618 -0.311883 5 6 0 1.490427 -0.054926 0.114269 6 6 0 0.666470 -1.307382 0.043924 7 1 0 -1.248718 2.108029 0.020868 8 1 0 -1.857879 0.070467 -1.155140 9 1 0 -2.394765 -0.157005 0.517096 10 1 0 -1.237894 -2.233075 -0.085066 11 1 0 0.617238 1.219699 -1.415360 12 1 0 1.250466 2.107034 -0.020470 13 1 0 2.394385 -0.159248 -0.517587 14 1 0 1.858273 0.069052 1.154822 15 1 0 1.235924 -2.234123 0.085154 16 1 0 -0.616009 1.219707 1.415490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7108908 4.5414928 2.5446295 ********************************************************************** 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 -- -1.07417 -0.94992 -0.94373 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64365 -0.61394 -0.55266 -0.52876 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47826 -0.47266 -0.41842 -0.41194 Alpha occ. eigenvalues -- -0.40130 -0.34559 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16946 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21339 0.21870 0.22410 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156646 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.256196 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.245253 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245270 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256183 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156650 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 0.877962 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860929 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867473 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867972 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867570 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877961 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 0.867470 0.000000 0.000000 0.000000 14 H 0.000000 0.860934 0.000000 0.000000 15 H 0.000000 0.000000 0.867973 0.000000 16 H 0.000000 0.000000 0.000000 0.867558 Mulliken charges: 1 1 C -0.156646 2 C -0.256196 3 C -0.245253 4 C -0.245270 5 C -0.256183 6 C -0.156650 7 H 0.122038 8 H 0.139071 9 H 0.132527 10 H 0.132028 11 H 0.132430 12 H 0.122039 13 H 0.132530 14 H 0.139066 15 H 0.132027 16 H 0.132442 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024618 2 C 0.015403 3 C 0.009226 4 C 0.009199 5 C 0.015413 6 C -0.024623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.3721 Z= -0.0002 Tot= 0.3721 N-N= 1.464406561801D+02 E-N=-2.509563676619D+02 KE=-2.116767960414D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RPM6|ZDO|C6H10|HRC115|23-Jan-2018| 0||# opt pm6 geom=connectivity integral=grid=ultrafine||Title Card Req uired||0,1|C,-3.6354090722,0.0230879208,0.0872062239|C,-2.1500529108,0 .0338988112,-0.1275120606|C,-1.5452213507,1.4400935659,0.0123664449|C, -2.1209669267,2.1639528582,1.2369693381|C,-3.6484437652,2.2963427436,1 .127186569|C,-4.3034157097,1.0288361449,0.6614187614|H,-0.4451032165,1 .3740551576,0.0889144703|H,-1.6809140408,-0.6529021485,0.6084795154|H, -1.9076941493,-0.3791571711,-1.1264549134|H,-4.1407808799,-0.881003981 6,-0.2475412589|H,-1.8629023947,1.6027410882,2.1556079115|H,-1.6602085 991,3.1624482407,1.3430269607|H,-4.0680037612,2.6031208155,2.105511543 |H,-3.9057786524,3.1099111564,0.416329693|H,-5.3808339048,0.9874580661 ,0.8106972754|H,-1.7592399859,2.0278271721,-0.9010514737||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.006185|RMSD=8.616e-009|RMSF=2.108e-005|Di pole=0.1250281,0.0746937,0.0147287|PG=C01 [X(C6H10)]||@ IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 15:36:25 2018.