Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6060. 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 03-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\cyclohexene.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 -2.49128 -3.16865 0. C -0.97617 -3.16865 0. C -0.42424 -1.75758 0. C -0.97391 -0.95304 1.16066 C -2.48903 -0.95238 1.16017 C -3.04183 -2.363 1.15888 H 0.69436 -1.79157 0.06271 H -0.60137 -1.38788 2.12527 H -0.59788 0.1011 1.09867 H -2.86435 -0.40295 2.06229 H -2.86089 -0.40578 0.25385 H -2.77583 -2.86872 2.12419 H -4.16038 -2.32794 1.09394 H -0.69286 -1.25194 -0.96455 H -3.09495 -3.67294 -0.72538 H -0.37291 -4.05238 0. 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(1,15) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.5152 estimate D2E/DX2 ! ! R5 R(2,16) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.5154 estimate D2E/DX2 ! ! R7 R(3,7) 1.1209 estimate D2E/DX2 ! ! R8 R(3,14) 1.1217 estimate D2E/DX2 ! ! R9 R(4,5) 1.5151 estimate D2E/DX2 ! ! R10 R(4,8) 1.1218 estimate D2E/DX2 ! ! R11 R(4,9) 1.1209 estimate D2E/DX2 ! ! R12 R(5,6) 1.5151 estimate D2E/DX2 ! ! R13 R(5,10) 1.121 estimate D2E/DX2 ! ! R14 R(5,11) 1.1218 estimate D2E/DX2 ! ! R15 R(6,12) 1.1218 estimate D2E/DX2 ! ! R16 R(6,13) 1.121 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3094 estimate D2E/DX2 ! ! A2 A(2,1,15) 124.3453 estimate D2E/DX2 ! ! A3 A(6,1,15) 124.3453 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.3625 estimate D2E/DX2 ! ! A5 A(1,2,16) 124.3187 estimate D2E/DX2 ! ! A6 A(3,2,16) 124.3187 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.2413 estimate D2E/DX2 ! ! A8 A(2,3,7) 109.59 estimate D2E/DX2 ! ! A9 A(2,3,14) 109.4252 estimate D2E/DX2 ! ! A10 A(4,3,7) 109.586 estimate D2E/DX2 ! ! A11 A(4,3,14) 109.4158 estimate D2E/DX2 ! ! A12 A(7,3,14) 107.5042 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.2657 estimate D2E/DX2 ! ! A14 A(3,4,8) 109.4111 estimate D2E/DX2 ! ! A15 A(3,4,9) 109.5868 estimate D2E/DX2 ! ! A16 A(5,4,8) 109.4233 estimate D2E/DX2 ! ! A17 A(5,4,9) 109.5746 estimate D2E/DX2 ! ! A18 A(8,4,9) 107.5 estimate D2E/DX2 ! ! A19 A(4,5,6) 111.3744 estimate D2E/DX2 ! ! A20 A(4,5,10) 109.5589 estimate D2E/DX2 ! ! A21 A(4,5,11) 109.3871 estimate D2E/DX2 ! ! A22 A(6,5,10) 109.5649 estimate D2E/DX2 ! ! A23 A(6,5,11) 109.3914 estimate D2E/DX2 ! ! A24 A(10,5,11) 107.4801 estimate D2E/DX2 ! ! A25 A(1,6,5) 111.2962 estimate D2E/DX2 ! ! A26 A(1,6,12) 109.4108 estimate D2E/DX2 ! ! A27 A(1,6,13) 109.5686 estimate D2E/DX2 ! ! A28 A(5,6,12) 109.42 estimate D2E/DX2 ! ! A29 A(5,6,13) 109.5728 estimate D2E/DX2 ! ! A30 A(12,6,13) 107.4917 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.1928 estimate D2E/DX2 ! ! D2 D(6,1,2,16) 124.8072 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 124.8072 estimate D2E/DX2 ! ! D4 D(15,1,2,16) -55.1928 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 55.0823 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -65.9633 estimate D2E/DX2 ! ! D7 D(2,1,6,13) 176.4253 estimate D2E/DX2 ! ! D8 D(15,1,6,5) -124.9177 estimate D2E/DX2 ! ! D9 D(15,1,6,12) 114.0367 estimate D2E/DX2 ! ! D10 D(15,1,6,13) -3.5747 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(1,2,3,14) -65.7573 estimate D2E/DX2 ! ! D14 D(16,2,3,4) -124.7429 estimate D2E/DX2 ! ! D15 D(16,2,3,7) -3.4047 estimate D2E/DX2 ! ! D16 D(16,2,3,14) 114.2427 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -55.2366 estimate D2E/DX2 ! ! D18 D(2,3,4,8) 65.7936 estimate D2E/DX2 ! ! D19 D(2,3,4,9) -176.5742 estimate D2E/DX2 ! ! D20 D(7,3,4,5) -176.5771 estimate D2E/DX2 ! ! D21 D(7,3,4,8) -55.5468 estimate D2E/DX2 ! ! D22 D(7,3,4,9) 62.0853 estimate D2E/DX2 ! ! D23 D(14,3,4,5) 65.7833 estimate D2E/DX2 ! ! D24 D(14,3,4,8) -173.1864 estimate D2E/DX2 ! ! D25 D(14,3,4,9) -55.5543 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 55.2381 estimate D2E/DX2 ! ! D27 D(3,4,5,10) 176.6158 estimate D2E/DX2 ! ! D28 D(3,4,5,11) -65.8064 estimate D2E/DX2 ! ! D29 D(8,4,5,6) -65.785 estimate D2E/DX2 ! ! D30 D(8,4,5,10) 55.5927 estimate D2E/DX2 ! ! D31 D(8,4,5,11) 173.1705 estimate D2E/DX2 ! ! D32 D(9,4,5,6) 176.5828 estimate D2E/DX2 ! ! D33 D(9,4,5,10) -62.0395 estimate D2E/DX2 ! ! D34 D(9,4,5,11) 55.5383 estimate D2E/DX2 ! ! D35 D(4,5,6,1) -55.1527 estimate D2E/DX2 ! ! D36 D(4,5,6,12) 65.8876 estimate D2E/DX2 ! ! D37 D(4,5,6,13) -176.4932 estimate D2E/DX2 ! ! D38 D(10,5,6,1) -176.5268 estimate D2E/DX2 ! ! D39 D(10,5,6,12) -55.4866 estimate D2E/DX2 ! ! D40 D(10,5,6,13) 62.1326 estimate D2E/DX2 ! ! D41 D(11,5,6,1) 65.8893 estimate D2E/DX2 ! ! D42 D(11,5,6,12) -173.0704 estimate D2E/DX2 ! ! D43 D(11,5,6,13) -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 -2.491279 -3.168654 0.000000 2 6 0 -0.976173 -3.168654 0.000000 3 6 0 -0.424242 -1.757576 0.000000 4 6 0 -0.973905 -0.953039 1.160661 5 6 0 -2.489030 -0.952378 1.160172 6 6 0 -3.041830 -2.362999 1.158876 7 1 0 0.694357 -1.791567 0.062714 8 1 0 -0.601370 -1.387884 2.125272 9 1 0 -0.597882 0.101098 1.098666 10 1 0 -2.864350 -0.402950 2.062286 11 1 0 -2.860885 -0.405777 0.253849 12 1 0 -2.775826 -2.868721 2.124191 13 1 0 -4.160378 -2.327938 1.093938 14 1 0 -0.692860 -1.251943 -0.964546 15 1 0 -3.094951 -3.672940 -0.725380 16 1 0 -0.372912 -4.052382 0.000000 --------------------------------------------------------------------- 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 3.355545 2.797928 2.164446 1.121761 2.164334 9 H 3.934882 3.470079 2.166076 1.120911 2.165649 10 H 3.470061 3.932856 3.470182 2.165481 1.120958 11 H 2.799024 3.354112 2.798040 2.163908 1.121816 12 H 2.164050 2.800160 3.358091 2.800919 2.164245 13 H 2.165501 3.470254 3.934555 3.471082 2.165631 14 H 2.799722 2.164347 1.121681 2.164448 2.798284 15 H 1.070000 2.295583 3.365633 3.931138 3.365101 16 H 2.295312 1.070000 2.295380 3.363667 3.928611 6 7 8 9 10 6 C 0.000000 7 H 3.935378 0.000000 8 H 2.800110 2.469011 0.000000 9 H 3.471063 2.515007 1.808590 0.000000 10 H 2.165512 4.311721 2.468834 2.513863 0.000000 11 H 2.163916 3.820562 3.093892 2.468161 1.808443 12 H 1.121760 4.177573 2.630806 3.822953 2.468136 13 H 1.120980 4.991950 3.822812 4.311800 2.514551 14 H 3.355745 1.808543 3.094160 2.469126 3.820716 15 H 2.295471 4.303430 4.423307 4.879125 4.303149 16 H 3.364541 2.500856 3.415922 4.302217 4.876335 11 12 13 14 15 11 H 0.000000 12 H 3.093785 0.000000 13 H 2.467617 1.808550 0.000000 14 H 2.626940 4.061159 4.173584 0.000000 15 H 3.418777 2.978030 2.500817 3.418840 0.000000 16 H 4.421785 3.418661 4.302942 2.979123 2.842473 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 0.734713 1.307527 -0.224182 2 6 0 -0.712266 1.318629 0.224899 3 6 0 -1.443097 0.074336 -0.237043 4 6 0 -0.733725 -1.182496 0.225241 5 6 0 0.713051 -1.193955 -0.224552 6 6 0 1.444310 0.050531 0.235833 7 1 0 -2.490250 0.083369 0.162634 8 1 0 -0.776925 -1.244737 1.344441 9 1 0 -1.261080 -2.083404 -0.183051 10 1 0 1.225794 -2.103298 0.183781 11 1 0 0.754562 -1.257748 -1.343782 12 1 0 1.513265 0.049884 1.355472 13 1 0 2.490684 0.041589 -0.166184 14 1 0 -1.509344 0.074684 -1.356766 15 1 0 1.196194 2.087374 -0.793193 16 1 0 -1.160819 2.104857 0.795466 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6504636 4.5178323 2.5847873 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 146.0922880499 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) = 0.623780562886E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 1.0030 ********************************************************************** 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 -- -1.06832 -0.94051 -0.90672 -0.75751 -0.74793 Alpha occ. eigenvalues -- -0.67424 -0.60175 -0.54730 -0.53422 -0.49109 Alpha occ. eigenvalues -- -0.48414 -0.48309 -0.46477 -0.42064 -0.41604 Alpha occ. eigenvalues -- -0.40143 -0.29349 Alpha virt. eigenvalues -- 0.01447 0.15628 0.16062 0.16699 0.17698 Alpha virt. eigenvalues -- 0.17937 0.18963 0.21011 0.21093 0.21922 Alpha virt. eigenvalues -- 0.22114 0.23297 0.23451 0.23763 0.23805 Alpha virt. eigenvalues -- 0.24334 0.24501 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164420 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.164056 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.256700 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.248610 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.248627 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256644 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 0.872265 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865515 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.875661 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.875687 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865538 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855618 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 0.872269 0.000000 0.000000 0.000000 14 H 0.000000 0.855616 0.000000 0.000000 15 H 0.000000 0.000000 0.861339 0.000000 16 H 0.000000 0.000000 0.000000 0.861435 Mulliken charges: 1 1 C -0.164420 2 C -0.164056 3 C -0.256700 4 C -0.248610 5 C -0.248627 6 C -0.256644 7 H 0.127735 8 H 0.134485 9 H 0.124339 10 H 0.124313 11 H 0.134462 12 H 0.144382 13 H 0.127731 14 H 0.144384 15 H 0.138661 16 H 0.138565 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025760 2 C -0.025490 3 C 0.015420 4 C 0.010214 5 C 0.010148 6 C 0.015469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0045 Y= -0.6133 Z= -0.0003 Tot= 0.6133 N-N= 1.460922880499D+02 E-N=-2.505996533194D+02 KE=-2.099378990674D+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 0.123920156 0.000446999 0.021797441 2 6 -0.123755374 0.018124313 -0.012188485 3 6 0.014167486 -0.022645396 0.005983591 4 6 0.011157634 0.011517604 0.012360044 5 6 -0.011166949 0.017095477 0.002518476 6 6 -0.014342911 -0.008160268 -0.021915252 7 1 -0.006058672 0.001277194 -0.002707464 8 1 -0.000675035 0.004239643 -0.004912798 9 1 -0.000941712 -0.005943213 0.002784396 10 1 0.000939036 -0.001082124 -0.006450926 11 1 0.000659178 -0.001612888 0.006264777 12 1 -0.002686005 -0.000481581 -0.007577204 13 1 0.006055252 -0.001500232 0.002627301 14 1 0.002705856 -0.006499037 0.003903399 15 1 0.003259100 -0.009393122 0.012171175 16 1 -0.003237041 0.004616629 -0.014658470 ------------------------------------------------------------------- Cartesian Forces: Max 0.123920156 RMS 0.026943765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.117783871 RMS 0.014100095 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 --- 0.00566 0.00567 0.00788 0.00826 0.01521 Eigenvalues --- 0.03089 0.03144 0.04531 0.04569 0.05066 Eigenvalues --- 0.05389 0.06019 0.06180 0.07439 0.08180 Eigenvalues --- 0.08199 0.08536 0.09152 0.09167 0.11170 Eigenvalues --- 0.12209 0.15378 0.16000 0.16000 0.16182 Eigenvalues --- 0.21953 0.29047 0.29314 0.29324 0.30833 Eigenvalues --- 0.30841 0.30842 0.31380 0.31386 0.31386 Eigenvalues --- 0.31394 0.31465 0.31467 0.31472 0.31476 Eigenvalues --- 0.37230 0.37230 RFO step: Lambda=-5.72813291D-02 EMin= 5.65531493D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.784 Iteration 1 RMS(Cart)= 0.04605330 RMS(Int)= 0.00700824 Iteration 2 RMS(Cart)= 0.00902146 RMS(Int)= 0.00080191 Iteration 3 RMS(Cart)= 0.00002977 RMS(Int)= 0.00080144 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00080144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 -0.11778 0.00000 -0.25505 -0.25592 2.60721 R2 2.86291 -0.01210 0.00000 -0.02454 -0.02423 2.83868 R3 2.02201 -0.00566 0.00000 -0.01034 -0.01034 2.01167 R4 2.86327 -0.01226 0.00000 -0.02491 -0.02461 2.83867 R5 2.02201 -0.00564 0.00000 -0.01029 -0.01029 2.01172 R6 2.86376 0.01264 0.00000 0.02571 0.02530 2.88906 R7 2.11814 -0.00624 0.00000 -0.01314 -0.01314 2.10500 R8 2.11967 -0.00693 0.00000 -0.01465 -0.01465 2.10502 R9 2.86317 0.01115 0.00000 0.02643 0.02744 2.89061 R10 2.11982 -0.00609 0.00000 -0.01287 -0.01287 2.10695 R11 2.11821 -0.00606 0.00000 -0.01277 -0.01277 2.10544 R12 2.86307 0.01279 0.00000 0.02604 0.02564 2.88871 R13 2.11830 -0.00604 0.00000 -0.01272 -0.01272 2.10558 R14 2.11992 -0.00607 0.00000 -0.01282 -0.01282 2.10711 R15 2.11982 -0.00694 0.00000 -0.01466 -0.01466 2.10516 R16 2.11834 -0.00624 0.00000 -0.01316 -0.01316 2.10519 A1 1.94271 0.01921 0.00000 0.06181 0.06007 2.00279 A2 2.17024 -0.00968 0.00000 -0.03119 -0.03034 2.13989 A3 2.17024 -0.00953 0.00000 -0.03062 -0.02976 2.14047 A4 1.94364 0.01912 0.00000 0.06142 0.05967 2.00331 A5 2.16977 -0.00963 0.00000 -0.03097 -0.03012 2.13966 A6 2.16977 -0.00949 0.00000 -0.03045 -0.02959 2.14019 A7 1.94153 0.00318 0.00000 0.02524 0.02274 1.96427 A8 1.91271 0.00110 0.00000 0.00519 0.00455 1.91726 A9 1.90983 -0.00524 0.00000 -0.02935 -0.02794 1.88189 A10 1.91264 0.00206 0.00000 0.01904 0.01992 1.93255 A11 1.90967 -0.00030 0.00000 -0.01256 -0.01239 1.89728 A12 1.87630 -0.00096 0.00000 -0.00886 -0.00910 1.86720 A13 1.94195 -0.01619 0.00000 -0.03494 -0.03517 1.90679 A14 1.90958 0.00526 0.00000 0.01089 0.01005 1.91963 A15 1.91265 0.00489 0.00000 0.01114 0.01224 1.92489 A16 1.90980 0.00412 0.00000 0.01113 0.01193 1.92172 A17 1.91244 0.00626 0.00000 0.01224 0.01168 1.92412 A18 1.87623 -0.00390 0.00000 -0.00953 -0.00972 1.86651 A19 1.94385 -0.01639 0.00000 -0.03566 -0.03588 1.90797 A20 1.91216 0.00634 0.00000 0.01245 0.01189 1.92405 A21 1.90917 0.00416 0.00000 0.01129 0.01209 1.92125 A22 1.91227 0.00495 0.00000 0.01135 0.01245 1.92472 A23 1.90924 0.00532 0.00000 0.01107 0.01023 1.91947 A24 1.87588 -0.00393 0.00000 -0.00954 -0.00973 1.86615 A25 1.94248 0.00308 0.00000 0.02497 0.02249 1.96497 A26 1.90958 -0.00524 0.00000 -0.02940 -0.02799 1.88159 A27 1.91233 0.00118 0.00000 0.00545 0.00481 1.91715 A28 1.90974 -0.00024 0.00000 -0.01245 -0.01229 1.89745 A29 1.91241 0.00204 0.00000 0.01898 0.01985 1.93226 A30 1.87608 -0.00097 0.00000 -0.00886 -0.00909 1.86699 D1 -0.96330 0.01228 0.00000 0.10761 0.10762 -0.85568 D2 2.17830 0.01061 0.00000 0.09927 0.09881 2.27711 D3 2.17830 0.01066 0.00000 0.09954 0.09908 2.27737 D4 -0.96330 0.00899 0.00000 0.09119 0.09027 -0.87303 D5 0.96137 -0.00562 0.00000 -0.06709 -0.06836 0.89301 D6 -1.15128 -0.00381 0.00000 -0.04801 -0.04851 -1.19979 D7 3.07920 -0.00025 0.00000 -0.02325 -0.02426 3.05495 D8 -2.18022 -0.00400 0.00000 -0.05901 -0.05981 -2.24004 D9 1.99032 -0.00219 0.00000 -0.03993 -0.03997 1.95035 D10 -0.06239 0.00137 0.00000 -0.01517 -0.01571 -0.07810 D11 0.96442 -0.00570 0.00000 -0.06746 -0.06873 0.89569 D12 3.08217 -0.00030 0.00000 -0.02357 -0.02458 3.05759 D13 -1.14768 -0.00388 0.00000 -0.04849 -0.04898 -1.19667 D14 -2.17717 -0.00403 0.00000 -0.05912 -0.05992 -2.23709 D15 -0.05942 0.00137 0.00000 -0.01523 -0.01577 -0.07520 D16 1.99391 -0.00222 0.00000 -0.04015 -0.04017 1.95374 D17 -0.96406 0.00490 0.00000 0.02415 0.02341 -0.94065 D18 1.14832 0.00311 0.00000 0.02280 0.02224 1.17055 D19 -3.08180 0.00432 0.00000 0.02413 0.02368 -3.05813 D20 -3.08185 0.00006 0.00000 -0.01164 -0.01219 -3.09405 D21 -0.96948 -0.00172 0.00000 -0.01300 -0.01337 -0.98284 D22 1.08359 -0.00051 0.00000 -0.01167 -0.01193 1.07166 D23 1.14814 0.00020 0.00000 -0.00467 -0.00536 1.14277 D24 -3.02267 -0.00159 0.00000 -0.00603 -0.00654 -3.02921 D25 -0.96960 -0.00038 0.00000 -0.00469 -0.00510 -0.97470 D26 0.96409 -0.00022 0.00000 0.00257 0.00084 0.96493 D27 3.08253 -0.00045 0.00000 0.00190 0.00085 3.08338 D28 -1.14854 0.00093 0.00000 0.00420 0.00328 -1.14526 D29 -1.14816 0.00090 0.00000 0.00408 0.00316 -1.14500 D30 0.97028 0.00067 0.00000 0.00340 0.00317 0.97345 D31 3.02240 0.00205 0.00000 0.00571 0.00560 3.02800 D32 3.08195 -0.00045 0.00000 0.00196 0.00092 3.08287 D33 -1.08279 -0.00067 0.00000 0.00128 0.00093 -1.08186 D34 0.96933 0.00070 0.00000 0.00358 0.00336 0.97268 D35 -0.96260 0.00496 0.00000 0.02440 0.02365 -0.93895 D36 1.14995 0.00022 0.00000 -0.00461 -0.00530 1.14465 D37 -3.08039 0.00009 0.00000 -0.01155 -0.01210 -3.09249 D38 -3.08097 0.00437 0.00000 0.02443 0.02397 -3.05700 D39 -0.96842 -0.00037 0.00000 -0.00457 -0.00498 -0.97340 D40 1.08442 -0.00049 0.00000 -0.01152 -0.01178 1.07264 D41 1.14999 0.00313 0.00000 0.02290 0.02233 1.17232 D42 -3.02065 -0.00161 0.00000 -0.00611 -0.00662 -3.02726 D43 -0.96781 -0.00173 0.00000 -0.01305 -0.01342 -0.98122 Item Value Threshold Converged? Maximum Force 0.117784 0.000450 NO RMS Force 0.014100 0.000300 NO Maximum Displacement 0.182474 0.001800 NO RMS Displacement 0.051186 0.001200 NO Predicted change in Energy=-3.186444D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.422466 -3.179958 0.034499 2 6 0 -1.044656 -3.146849 -0.029176 3 6 0 -0.445162 -1.770243 0.015969 4 6 0 -0.967081 -0.941857 1.190139 5 6 0 -2.496132 -0.921371 1.152682 6 6 0 -3.020950 -2.357033 1.139535 7 1 0 0.665968 -1.842404 0.047468 8 1 0 -0.613086 -1.379599 2.152523 9 1 0 -0.566247 0.096427 1.138800 10 1 0 -2.896030 -0.372098 2.035788 11 1 0 -2.849596 -0.378227 0.245291 12 1 0 -2.757714 -2.842723 2.106908 13 1 0 -4.132135 -2.369591 1.061150 14 1 0 -0.710735 -1.251387 -0.933295 15 1 0 -3.015145 -3.738544 -0.651021 16 1 0 -0.452354 -4.028844 -0.096561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379678 0.000000 3 C 2.428451 1.502158 0.000000 4 C 2.909080 2.520861 1.528822 0.000000 5 C 2.521305 2.907977 2.493828 1.529647 0.000000 6 C 1.502163 2.428051 2.870785 2.494727 1.528638 7 H 3.365656 2.152600 1.113916 2.187129 3.474001 8 H 3.316801 2.840640 2.178454 1.114950 2.180715 9 H 3.924249 3.480213 2.181712 1.114153 2.181872 10 H 3.480445 3.923125 3.470048 2.181878 1.114224 11 H 2.841930 3.316385 2.787758 2.180431 1.115033 12 H 2.126264 2.754980 3.296989 2.767693 2.161150 13 H 2.152598 3.365334 3.878840 3.474569 2.186830 14 H 2.754276 2.126432 1.113931 2.161133 2.765476 15 H 1.064531 2.149330 3.305133 3.925035 3.385142 16 H 2.149215 1.064555 2.261414 3.383789 3.923522 6 7 8 9 10 6 C 0.000000 7 H 3.879538 0.000000 8 H 2.789145 2.506277 0.000000 9 H 3.470596 2.543310 1.791223 0.000000 10 H 2.181477 4.336248 2.498103 2.540078 0.000000 11 H 2.178235 3.813415 3.105198 2.497467 1.791110 12 H 1.114001 4.118681 2.596583 3.791882 2.475515 13 H 1.114017 4.932269 3.815087 4.336224 2.543197 14 H 3.294870 1.790672 3.090024 2.476097 3.790003 15 H 2.261570 4.199265 4.381138 4.889537 4.308839 16 H 3.304629 2.460062 3.478895 4.307777 4.887766 11 12 13 14 15 11 H 0.000000 12 H 3.089951 0.000000 13 H 2.505207 1.790670 0.000000 14 H 2.593492 3.995661 4.115115 0.000000 15 H 3.481739 2.911175 2.460332 3.402342 0.000000 16 H 4.380711 3.402476 4.199310 2.912241 2.638105 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.367961 -0.547041 -0.172721 2 6 0 1.247160 0.783079 0.173254 3 6 0 -0.056189 1.419467 -0.217600 4 6 0 -1.266665 0.611515 0.250651 5 6 0 -1.136448 -0.828014 -0.249970 6 6 0 0.199273 -1.406783 0.216516 7 1 0 -0.101441 2.460862 0.175156 8 1 0 -1.327150 0.626185 1.363863 9 1 0 -2.207855 1.069001 -0.131716 10 1 0 -1.980220 -1.447006 0.132645 11 1 0 -1.194409 -0.852891 -1.363218 12 1 0 0.187348 -1.482663 1.327867 13 1 0 0.340873 -2.438797 -0.178366 14 1 0 -0.081671 1.489510 -1.329035 15 1 0 2.219290 -0.932052 -0.682850 16 1 0 2.014687 1.314520 0.684869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7307164 4.6217478 2.6215163 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 146.9558265240 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\em2015\Desktop\computational\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.741036 -0.001615 -0.001792 0.671460 Ang= -84.36 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) = 0.303965025990E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-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 0.040224349 0.001115729 0.009618788 2 6 -0.040152264 0.008452530 -0.004636390 3 6 0.018128655 -0.006704424 0.010742898 4 6 0.004353434 0.006078969 0.004158589 5 6 -0.004391087 0.007086503 0.002668926 6 6 -0.018204302 0.004911606 -0.011597547 7 1 -0.003135444 0.002475747 -0.000089520 8 1 -0.000810011 0.002442797 -0.003607445 9 1 -0.000984270 -0.004239366 0.001204760 10 1 0.000994843 -0.001439083 -0.004172539 11 1 0.000802219 -0.001588129 0.004067025 12 1 -0.002244928 -0.001610086 -0.001915784 13 1 0.003160652 0.001326740 0.002095800 14 1 0.002258826 -0.002487711 -0.000265720 15 1 -0.006389147 -0.014580971 0.008638478 16 1 0.006388476 -0.001240852 -0.016910321 ------------------------------------------------------------------- Cartesian Forces: Max 0.040224349 RMS 0.010544653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022589849 RMS 0.004572997 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= -3.20D-02 DEPred=-3.19D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.98D-01 DXNew= 5.0454D-01 1.1955D+00 Trust test= 1.00D+00 RLast= 3.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00544 0.00566 0.00796 0.00801 0.01287 Eigenvalues --- 0.02761 0.03227 0.04314 0.04515 0.05082 Eigenvalues --- 0.05436 0.05994 0.06203 0.07239 0.07886 Eigenvalues --- 0.07899 0.08760 0.09426 0.09440 0.11389 Eigenvalues --- 0.12086 0.15657 0.15868 0.15999 0.16523 Eigenvalues --- 0.21932 0.28450 0.29253 0.29383 0.30545 Eigenvalues --- 0.30837 0.31262 0.31382 0.31383 0.31392 Eigenvalues --- 0.31428 0.31465 0.31469 0.31475 0.35548 Eigenvalues --- 0.37230 0.43405 RFO step: Lambda=-1.47882256D-02 EMin= 5.43575425D-03 Quartic linear search produced a step of 0.32945. Iteration 1 RMS(Cart)= 0.07721932 RMS(Int)= 0.01371275 Iteration 2 RMS(Cart)= 0.01500405 RMS(Int)= 0.00252865 Iteration 3 RMS(Cart)= 0.00020019 RMS(Int)= 0.00252109 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00252109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60721 -0.02259 -0.08431 0.01075 -0.07621 2.53100 R2 2.83868 0.00287 -0.00798 0.02526 0.01625 2.85492 R3 2.01167 0.00565 -0.00341 0.02136 0.01796 2.02963 R4 2.83867 0.00284 -0.00811 0.02531 0.01615 2.85482 R5 2.01172 0.00565 -0.00339 0.02137 0.01798 2.02970 R6 2.88906 0.00553 0.00833 0.00711 0.01621 2.90526 R7 2.10500 -0.00329 -0.00433 -0.00793 -0.01226 2.09274 R8 2.10502 -0.00147 -0.00483 -0.00058 -0.00540 2.09962 R9 2.89061 0.00930 0.00904 0.01665 0.02848 2.91910 R10 2.10695 -0.00433 -0.00424 -0.01197 -0.01621 2.09074 R11 2.10544 -0.00436 -0.00421 -0.01208 -0.01629 2.08915 R12 2.88871 0.00560 0.00845 0.00720 0.01644 2.90514 R13 2.10558 -0.00437 -0.00419 -0.01215 -0.01634 2.08924 R14 2.10711 -0.00434 -0.00422 -0.01202 -0.01624 2.09086 R15 2.10516 -0.00149 -0.00483 -0.00065 -0.00548 2.09967 R16 2.10519 -0.00332 -0.00433 -0.00802 -0.01235 2.09283 A1 2.00279 0.00709 0.01979 0.05753 0.06697 2.06976 A2 2.13989 0.00127 -0.01000 0.00560 0.00076 2.14065 A3 2.14047 -0.00837 -0.00980 -0.06307 -0.06771 2.07277 A4 2.00331 0.00703 0.01966 0.05722 0.06649 2.06980 A5 2.13966 0.00129 -0.00992 0.00571 0.00097 2.14062 A6 2.14019 -0.00834 -0.00975 -0.06287 -0.06743 2.07275 A7 1.96427 0.00027 0.00749 0.02017 0.01906 1.98333 A8 1.91726 0.00180 0.00150 0.01951 0.02220 1.93946 A9 1.88189 -0.00188 -0.00921 -0.01911 -0.02562 1.85627 A10 1.93255 0.00236 0.00656 0.01274 0.02126 1.95382 A11 1.89728 -0.00186 -0.00408 -0.02616 -0.02868 1.86860 A12 1.86720 -0.00092 -0.00300 -0.01029 -0.01393 1.85327 A13 1.90679 -0.00283 -0.01159 -0.00122 -0.01418 1.89260 A14 1.91963 0.00167 0.00331 0.01223 0.01496 1.93459 A15 1.92489 0.00017 0.00403 -0.01059 -0.00509 1.91980 A16 1.92172 0.00069 0.00393 0.00549 0.01013 1.93186 A17 1.92412 0.00142 0.00385 -0.00127 0.00265 1.92677 A18 1.86651 -0.00104 -0.00320 -0.00459 -0.00804 1.85847 A19 1.90797 -0.00292 -0.01182 -0.00166 -0.01487 1.89310 A20 1.92405 0.00146 0.00392 -0.00120 0.00277 1.92682 A21 1.92125 0.00071 0.00398 0.00569 0.01041 1.93166 A22 1.92472 0.00020 0.00410 -0.01054 -0.00497 1.91975 A23 1.91947 0.00169 0.00337 0.01230 0.01509 1.93456 A24 1.86615 -0.00105 -0.00320 -0.00452 -0.00798 1.85817 A25 1.96497 0.00024 0.00741 0.02002 0.01886 1.98383 A26 1.88159 -0.00189 -0.00922 -0.01911 -0.02563 1.85596 A27 1.91715 0.00183 0.00159 0.01956 0.02231 1.93946 A28 1.89745 -0.00184 -0.00405 -0.02615 -0.02867 1.86878 A29 1.93226 0.00234 0.00654 0.01277 0.02127 1.95353 A30 1.86699 -0.00092 -0.00300 -0.01020 -0.01384 1.85316 D1 -0.85568 0.01100 0.03545 0.22812 0.26532 -0.59036 D2 2.27711 0.00935 0.03255 0.23586 0.26899 2.54610 D3 2.27737 0.00938 0.03264 0.23593 0.26914 2.54651 D4 -0.87303 0.00773 0.02974 0.24367 0.27281 -0.60022 D5 0.89301 -0.00787 -0.02252 -0.15981 -0.18441 0.70860 D6 -1.19979 -0.00447 -0.01598 -0.12680 -0.14323 -1.34302 D7 3.05495 -0.00330 -0.00799 -0.11442 -0.12400 2.93095 D8 -2.24004 -0.00630 -0.01971 -0.16800 -0.18842 -2.42845 D9 1.95035 -0.00291 -0.01317 -0.13499 -0.14724 1.80311 D10 -0.07810 -0.00173 -0.00518 -0.12261 -0.12801 -0.20611 D11 0.89569 -0.00792 -0.02264 -0.16031 -0.18501 0.71068 D12 3.05759 -0.00333 -0.00810 -0.11491 -0.12458 2.93301 D13 -1.19667 -0.00452 -0.01614 -0.12742 -0.14398 -1.34064 D14 -2.23709 -0.00632 -0.01974 -0.16844 -0.18889 -2.42598 D15 -0.07520 -0.00174 -0.00520 -0.12304 -0.12846 -0.20365 D16 1.95374 -0.00293 -0.01324 -0.13555 -0.14785 1.80588 D17 -0.94065 0.00280 0.00771 0.01688 0.02505 -0.91560 D18 1.17055 0.00290 0.00733 0.03053 0.03782 1.20838 D19 -3.05813 0.00275 0.00780 0.02595 0.03393 -3.02419 D20 -3.09405 -0.00150 -0.00402 -0.03274 -0.03640 -3.13044 D21 -0.98284 -0.00140 -0.00440 -0.01909 -0.02363 -1.00647 D22 1.07166 -0.00155 -0.00393 -0.02367 -0.02752 1.04415 D23 1.14277 -0.00062 -0.00177 -0.01188 -0.01421 1.12856 D24 -3.02921 -0.00052 -0.00215 0.00177 -0.00144 -3.03065 D25 -0.97470 -0.00067 -0.00168 -0.00281 -0.00533 -0.98003 D26 0.96493 0.00157 0.00028 0.05323 0.05116 1.01609 D27 3.08338 0.00086 0.00028 0.03832 0.03727 3.12065 D28 -1.14526 0.00089 0.00108 0.03552 0.03553 -1.10973 D29 -1.14500 0.00088 0.00104 0.03546 0.03544 -1.10956 D30 0.97345 0.00017 0.00105 0.02055 0.02155 0.99500 D31 3.02800 0.00020 0.00185 0.01774 0.01981 3.04780 D32 3.08287 0.00087 0.00030 0.03851 0.03749 3.12036 D33 -1.08186 0.00016 0.00031 0.02360 0.02360 -1.05827 D34 0.97268 0.00019 0.00111 0.02080 0.02186 0.99454 D35 -0.93895 0.00283 0.00779 0.01688 0.02510 -0.91385 D36 1.14465 -0.00061 -0.00175 -0.01200 -0.01432 1.13033 D37 -3.09249 -0.00148 -0.00399 -0.03272 -0.03637 -3.12886 D38 -3.05700 0.00278 0.00790 0.02615 0.03421 -3.02279 D39 -0.97340 -0.00066 -0.00164 -0.00274 -0.00521 -0.97862 D40 1.07264 -0.00154 -0.00388 -0.02346 -0.02726 1.04538 D41 1.17232 0.00291 0.00736 0.03057 0.03787 1.21019 D42 -3.02726 -0.00053 -0.00218 0.00169 -0.00155 -3.02882 D43 -0.98122 -0.00140 -0.00442 -0.01903 -0.02360 -1.00482 Item Value Threshold Converged? Maximum Force 0.022590 0.000450 NO RMS Force 0.004573 0.000300 NO Maximum Displacement 0.491912 0.001800 NO RMS Displacement 0.087758 0.001200 NO Predicted change in Energy=-2.132293D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393678 -3.229367 0.094517 2 6 0 -1.073201 -3.125911 -0.104219 3 6 0 -0.424578 -1.769136 0.039594 4 6 0 -0.961589 -0.951824 1.225856 5 6 0 -2.501994 -0.897332 1.124164 6 6 0 -3.041433 -2.336914 1.127154 7 1 0 0.679300 -1.854871 0.062001 8 1 0 -0.649021 -1.401341 2.187258 9 1 0 -0.537701 0.068990 1.204374 10 1 0 -2.924715 -0.333482 1.976032 11 1 0 -2.814308 -0.361809 0.207714 12 1 0 -2.795229 -2.775474 2.117907 13 1 0 -4.145348 -2.365113 1.042947 14 1 0 -0.672633 -1.204214 -0.884426 15 1 0 -3.009942 -3.917593 -0.453304 16 1 0 -0.457452 -3.968910 -0.356870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339349 0.000000 3 C 2.452069 1.510706 0.000000 4 C 2.918563 2.551120 1.537400 0.000000 5 C 2.551528 2.918379 2.500398 1.544720 0.000000 6 C 1.510761 2.452088 2.890171 2.500794 1.537335 7 H 3.366525 2.171275 1.107429 2.205123 3.487937 8 H 3.281017 2.899127 2.190458 1.106371 2.194927 9 H 3.944058 3.493790 2.179041 1.105533 2.190584 10 H 3.494031 3.943756 3.472979 2.190657 1.105577 11 H 2.900454 3.281618 2.778425 2.194835 1.106438 12 H 2.112195 2.833025 3.309393 2.735633 2.144977 13 H 2.171360 3.366435 3.899491 3.488146 2.204901 14 H 2.832238 2.112368 1.111072 2.144874 2.734076 15 H 1.074033 2.121223 3.397488 3.976320 3.445054 16 H 2.121236 1.074070 2.235457 3.444123 3.975953 6 7 8 9 10 6 C 0.000000 7 H 3.900099 0.000000 8 H 2.778985 2.546928 0.000000 9 H 3.473185 2.547028 1.772096 0.000000 10 H 2.178980 4.355120 2.522643 2.540724 0.000000 11 H 2.190433 3.802074 3.112505 2.522272 1.771987 12 H 1.111099 4.140846 2.549365 3.744589 2.449535 13 H 1.107480 4.949730 3.802973 4.355000 2.547178 14 H 3.307670 1.773923 3.078093 2.449967 3.743296 15 H 2.235484 4.258036 4.344887 4.975211 4.330680 16 H 3.397455 2.436559 3.619626 4.329960 4.974551 11 12 13 14 15 11 H 0.000000 12 H 3.078145 0.000000 13 H 2.546077 1.773910 0.000000 14 H 2.547388 3.998534 4.137898 0.000000 15 H 3.621991 2.821642 2.436824 3.607120 0.000000 16 H 4.345653 3.607493 4.258195 2.822793 2.554827 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332809 -0.657105 -0.094437 2 6 0 1.326768 0.668799 0.094773 3 6 0 0.054348 1.433312 -0.185762 4 6 0 -1.216519 0.710770 0.290085 5 6 0 -1.210451 -0.721109 -0.289437 6 6 0 0.066936 -1.432974 0.184832 7 1 0 0.114737 2.466766 0.207588 8 1 0 -1.264327 0.684973 1.395121 9 1 0 -2.113558 1.260229 -0.049944 10 1 0 -2.102445 -1.278458 0.051162 11 1 0 -1.259687 -0.695526 -1.394483 12 1 0 -0.003851 -1.528467 1.289555 13 1 0 0.136145 -2.465244 -0.210313 14 1 0 -0.017755 1.526185 -1.290596 15 1 0 2.199327 -1.189126 -0.440335 16 1 0 2.188065 1.208507 0.441918 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7220714 4.5722597 2.5794409 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 146.7222017343 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\em2015\Desktop\computational\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999077 -0.003173 -0.000182 0.042845 Ang= -4.92 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) = 0.111787825107E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 1.0005 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 -0.001508402 0.007277302 0.007474653 2 6 0.001529402 0.010229755 0.001687924 3 6 0.007245353 -0.005485236 0.005970667 4 6 -0.003055958 0.000593230 -0.003210998 5 6 0.003030887 -0.002237772 0.002306984 6 6 -0.007266189 0.001728014 -0.007903193 7 1 -0.001990619 0.000799232 0.002568308 8 1 -0.000731581 -0.000023928 -0.001434807 9 1 -0.000305137 -0.000569911 0.000551476 10 1 0.000319472 0.000111738 -0.000782931 11 1 0.000733510 -0.001213181 0.000807007 12 1 -0.002348621 -0.003144997 0.001219703 13 1 0.002010164 0.002550361 -0.000806491 14 1 0.002354298 -0.000797863 -0.003304795 15 1 -0.003106055 -0.010460316 0.008042309 16 1 0.003089475 0.000643571 -0.013185818 ------------------------------------------------------------------- Cartesian Forces: Max 0.013185818 RMS 0.004396015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009210613 RMS 0.002484122 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= -1.92D-02 DEPred=-2.13D-02 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 7.97D-01 DXNew= 8.4853D-01 2.3899D+00 Trust test= 9.01D-01 RLast= 7.97D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00566 0.00585 0.00748 0.00842 0.01085 Eigenvalues --- 0.03053 0.03284 0.04008 0.04550 0.05062 Eigenvalues --- 0.05438 0.06016 0.06231 0.07175 0.07779 Eigenvalues --- 0.07788 0.09027 0.09620 0.09725 0.11809 Eigenvalues --- 0.12097 0.14268 0.16000 0.16597 0.17197 Eigenvalues --- 0.21938 0.28831 0.29238 0.29593 0.30836 Eigenvalues --- 0.30880 0.31352 0.31383 0.31390 0.31420 Eigenvalues --- 0.31447 0.31469 0.31471 0.32300 0.35556 Eigenvalues --- 0.37230 0.47660 RFO step: Lambda=-1.08555707D-02 EMin= 5.66355011D-03 Quartic linear search produced a step of 0.95555. Iteration 1 RMS(Cart)= 0.08344237 RMS(Int)= 0.05021305 Iteration 2 RMS(Cart)= 0.03581366 RMS(Int)= 0.00703711 Iteration 3 RMS(Cart)= 0.00378668 RMS(Int)= 0.00422643 Iteration 4 RMS(Cart)= 0.00003544 RMS(Int)= 0.00422630 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00422630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53100 0.00921 -0.07282 0.08091 0.00471 2.53571 R2 2.85492 -0.00417 0.01553 -0.03741 -0.02408 2.83085 R3 2.02963 0.00438 0.01716 0.00035 0.01750 2.04713 R4 2.85482 -0.00415 0.01544 -0.03726 -0.02404 2.83078 R5 2.02970 0.00437 0.01718 0.00026 0.01745 2.04714 R6 2.90526 -0.00071 0.01549 -0.01846 -0.00031 2.90495 R7 2.09274 -0.00199 -0.01171 -0.00156 -0.01328 2.07946 R8 2.09962 0.00182 -0.00516 0.01165 0.00648 2.10611 R9 2.91910 0.00029 0.02722 -0.03164 -0.00253 2.91657 R10 2.09074 -0.00144 -0.01549 0.00510 -0.01039 2.08034 R11 2.08915 -0.00065 -0.01557 0.00935 -0.00622 2.08294 R12 2.90514 -0.00069 0.01571 -0.01854 -0.00015 2.90500 R13 2.08924 -0.00067 -0.01562 0.00933 -0.00628 2.08295 R14 2.09086 -0.00146 -0.01552 0.00504 -0.01048 2.08038 R15 2.09967 0.00181 -0.00524 0.01168 0.00644 2.10611 R16 2.09283 -0.00201 -0.01180 -0.00155 -0.01335 2.07948 A1 2.06976 0.00171 0.06399 0.00536 0.05120 2.12096 A2 2.14065 0.00236 0.00073 -0.00299 0.00372 2.14437 A3 2.07277 -0.00407 -0.06470 -0.00193 -0.05949 2.01327 A4 2.06980 0.00169 0.06353 0.00555 0.05089 2.12068 A5 2.14062 0.00237 0.00092 -0.00309 0.00383 2.14445 A6 2.07275 -0.00406 -0.06443 -0.00198 -0.05927 2.01349 A7 1.98333 -0.00211 0.01822 -0.01899 -0.01446 1.96887 A8 1.93946 0.00171 0.02122 -0.00648 0.01935 1.95881 A9 1.85627 -0.00052 -0.02448 0.00960 -0.01198 1.84429 A10 1.95382 0.00120 0.02032 -0.01822 0.00384 1.95765 A11 1.86860 0.00026 -0.02741 0.03394 0.01132 1.87992 A12 1.85327 -0.00062 -0.01331 0.00552 -0.00908 1.84419 A13 1.89260 0.00191 -0.01355 0.01892 0.00386 1.89646 A14 1.93459 0.00021 0.01429 -0.00846 0.00539 1.93998 A15 1.91980 -0.00125 -0.00487 -0.00010 -0.00359 1.91620 A16 1.93186 -0.00121 0.00968 -0.01692 -0.00758 1.92427 A17 1.92677 -0.00012 0.00253 -0.00016 0.00356 1.93033 A18 1.85847 0.00039 -0.00768 0.00618 -0.00173 1.85674 A19 1.89310 0.00190 -0.01421 0.01913 0.00338 1.89648 A20 1.92682 -0.00012 0.00264 -0.00032 0.00350 1.93032 A21 1.93166 -0.00120 0.00995 -0.01695 -0.00731 1.92435 A22 1.91975 -0.00124 -0.00475 -0.00017 -0.00354 1.91620 A23 1.93456 0.00021 0.01442 -0.00853 0.00546 1.94003 A24 1.85817 0.00039 -0.00762 0.00628 -0.00158 1.85659 A25 1.98383 -0.00212 0.01802 -0.01904 -0.01466 1.96917 A26 1.85596 -0.00051 -0.02449 0.00977 -0.01182 1.84414 A27 1.93946 0.00171 0.02132 -0.00661 0.01929 1.95875 A28 1.86878 0.00026 -0.02740 0.03378 0.01115 1.87993 A29 1.95353 0.00121 0.02033 -0.01808 0.00399 1.95752 A30 1.85316 -0.00062 -0.01322 0.00556 -0.00895 1.84421 D1 -0.59036 0.00396 0.25353 0.01197 0.26991 -0.32045 D2 2.54610 0.00442 0.25704 0.12054 0.38235 2.92845 D3 2.54651 0.00443 0.25718 0.12023 0.38215 2.92867 D4 -0.60022 0.00490 0.26068 0.22879 0.49459 -0.10563 D5 0.70860 -0.00451 -0.17621 -0.02227 -0.19766 0.51094 D6 -1.34302 -0.00331 -0.13686 -0.05940 -0.19574 -1.53876 D7 2.93095 -0.00316 -0.11849 -0.06816 -0.18803 2.74292 D8 -2.42845 -0.00499 -0.18004 -0.12624 -0.30211 -2.73056 D9 1.80311 -0.00379 -0.14069 -0.16336 -0.30019 1.50293 D10 -0.20611 -0.00363 -0.12232 -0.17213 -0.29247 -0.49858 D11 0.71068 -0.00453 -0.17679 -0.02242 -0.19836 0.51232 D12 2.93301 -0.00318 -0.11904 -0.06833 -0.18873 2.74428 D13 -1.34064 -0.00334 -0.13758 -0.05964 -0.19666 -1.53731 D14 -2.42598 -0.00499 -0.18049 -0.12669 -0.30301 -2.72899 D15 -0.20365 -0.00364 -0.12275 -0.17260 -0.29338 -0.49703 D16 1.80588 -0.00380 -0.14128 -0.16391 -0.30131 1.50457 D17 -0.91560 0.00150 0.02394 0.00571 0.03154 -0.88406 D18 1.20838 0.00138 0.03614 -0.00822 0.02804 1.23642 D19 -3.02419 0.00122 0.03242 -0.00582 0.02696 -2.99724 D20 -3.13044 -0.00011 -0.03478 0.04589 0.01382 -3.11663 D21 -1.00647 -0.00023 -0.02258 0.03196 0.01032 -0.99615 D22 1.04415 -0.00040 -0.02629 0.03437 0.00923 1.05338 D23 1.12856 -0.00017 -0.01358 0.02875 0.01588 1.14444 D24 -3.03065 -0.00028 -0.00137 0.01482 0.01239 -3.01826 D25 -0.98003 -0.00045 -0.00509 0.01722 0.01130 -0.96874 D26 1.01609 0.00165 0.04889 0.01617 0.06202 1.07811 D27 3.12065 0.00124 0.03561 0.02780 0.06194 -3.10059 D28 -1.10973 0.00090 0.03395 0.02490 0.05765 -1.05208 D29 -1.10956 0.00090 0.03386 0.02493 0.05761 -1.05195 D30 0.99500 0.00049 0.02059 0.03657 0.05753 1.05253 D31 3.04780 0.00015 0.01893 0.03366 0.05324 3.10104 D32 3.12036 0.00124 0.03582 0.02785 0.06222 -3.10061 D33 -1.05827 0.00083 0.02255 0.03948 0.06214 -0.99612 D34 0.99454 0.00050 0.02089 0.03658 0.05785 1.05239 D35 -0.91385 0.00150 0.02399 0.00538 0.03122 -0.88263 D36 1.13033 -0.00017 -0.01369 0.02853 0.01553 1.14585 D37 -3.12886 -0.00011 -0.03475 0.04568 0.01361 -3.11526 D38 -3.02279 0.00122 0.03269 -0.00605 0.02698 -2.99581 D39 -0.97862 -0.00045 -0.00498 0.01710 0.01128 -0.96733 D40 1.04538 -0.00039 -0.02605 0.03426 0.00936 1.05474 D41 1.21019 0.00138 0.03619 -0.00849 0.02780 1.23800 D42 -3.02882 -0.00028 -0.00148 0.01466 0.01211 -3.01670 D43 -1.00482 -0.00022 -0.02255 0.03182 0.01019 -0.99463 Item Value Threshold Converged? Maximum Force 0.009211 0.000450 NO RMS Force 0.002484 0.000300 NO Maximum Displacement 0.629910 0.001800 NO RMS Displacement 0.115932 0.001200 NO Predicted change in Energy=-1.415844D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.377158 -3.247031 0.171987 2 6 0 -1.089610 -3.072450 -0.163099 3 6 0 -0.395194 -1.762797 0.052662 4 6 0 -0.964906 -0.975331 1.243636 5 6 0 -2.499021 -0.895907 1.094613 6 6 0 -3.070675 -2.322596 1.125149 7 1 0 0.697599 -1.876210 0.114535 8 1 0 -0.699077 -1.452840 2.199271 9 1 0 -0.524802 0.034947 1.267872 10 1 0 -2.937738 -0.300502 1.911912 11 1 0 -2.764911 -0.381307 0.158424 12 1 0 -2.882964 -2.741415 2.140767 13 1 0 -4.163424 -2.334708 0.996057 14 1 0 -0.584084 -1.166373 -0.869681 15 1 0 -2.955166 -4.107318 -0.143202 16 1 0 -0.512388 -3.822462 -0.690204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341842 0.000000 3 C 2.478986 1.497984 0.000000 4 C 2.881581 2.528312 1.537236 0.000000 5 C 2.528611 2.881946 2.502648 1.543381 0.000000 6 C 1.498020 2.479210 2.936291 2.502684 1.537258 7 H 3.366984 2.168452 1.100404 2.202357 3.484240 8 H 3.185115 2.890751 2.190056 1.100871 2.184089 9 H 3.924738 3.467362 2.173802 1.102244 2.189532 10 H 3.467510 3.924913 3.472700 2.189533 1.102251 11 H 2.891870 3.186261 2.745042 2.184163 1.100891 12 H 2.094655 2.938281 3.392178 2.757325 2.155864 13 H 2.168449 3.366933 3.926402 3.484210 2.202294 14 H 2.937572 2.094742 1.114503 2.155837 2.756554 15 H 1.083296 2.133458 3.476865 3.961539 3.471802 16 H 2.133509 1.083302 2.192670 3.471407 3.961945 6 7 8 9 10 6 C 0.000000 7 H 3.926894 0.000000 8 H 2.744940 2.544812 0.000000 9 H 3.472730 2.544990 1.763912 0.000000 10 H 2.173829 4.350759 2.534179 2.519836 0.000000 11 H 2.190126 3.771689 3.095304 2.534212 1.763836 12 H 1.114506 4.204120 2.536377 3.745806 2.452230 13 H 1.100414 4.961537 3.771885 4.350715 2.545406 14 H 3.391068 1.765010 3.084437 2.452716 3.745222 15 H 2.192553 4.288002 4.198019 5.005612 4.326158 16 H 3.477059 2.428903 3.741527 4.325947 5.005750 11 12 13 14 15 11 H 0.000000 12 H 3.084433 0.000000 13 H 2.544257 1.765035 0.000000 14 H 2.535614 4.102244 4.202102 0.000000 15 H 3.743038 2.662220 2.428980 3.846941 0.000000 16 H 4.199473 3.847426 4.288001 2.663111 2.519428 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 0.667703 1.315134 -0.027509 2 6 0 -0.673000 1.312550 0.027712 3 6 0 -1.461138 0.050295 -0.144063 4 6 0 -0.697113 -1.197954 0.326291 5 6 0 0.701727 -1.195586 -0.325835 6 6 0 1.461041 0.055980 0.143405 7 1 0 -2.461875 0.119492 0.308293 8 1 0 -0.606160 -1.218172 1.423212 9 1 0 -1.255150 -2.105555 0.043810 10 1 0 1.263201 -2.100825 -0.042556 11 1 0 0.610943 -1.217248 -1.422762 12 1 0 1.634495 -0.043850 1.239795 13 1 0 2.460956 0.129165 -0.310166 14 1 0 -1.632897 -0.050480 -1.240630 15 1 0 1.251331 2.224944 -0.099301 16 1 0 -1.260174 2.220020 0.100290 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6716810 4.6391766 2.5759336 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 146.7891076416 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\em2015\Desktop\computational\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707940 -0.005893 -0.005938 -0.706223 Ang= -89.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.204916807644E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9999 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 0.006950201 -0.002498014 0.002365527 2 6 -0.006971057 0.000521982 -0.003395434 3 6 0.000024159 0.002429460 -0.000030304 4 6 -0.002664891 0.001953631 -0.004438792 5 6 0.002660681 -0.002556643 0.004110633 6 6 -0.000009404 0.001357776 0.002009233 7 1 0.001019356 -0.000786106 0.003148136 8 1 0.000803809 -0.001564012 0.000848730 9 1 0.000044992 0.001274334 0.000542032 10 1 -0.000042043 0.001164177 0.000741520 11 1 -0.000794711 -0.000204551 -0.001764422 12 1 -0.002767464 -0.000692520 0.001962210 13 1 -0.001012875 0.002135704 -0.002438312 14 1 0.002767834 0.001212087 -0.001695292 15 1 0.000689868 -0.002767035 0.000712429 16 1 -0.000698456 -0.000980269 -0.002677892 ------------------------------------------------------------------- Cartesian Forces: Max 0.006971057 RMS 0.002368348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004034729 RMS 0.001230760 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= -1.32D-02 DEPred=-1.42D-02 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 1.19D+00 DXNew= 1.4270D+00 3.5837D+00 Trust test= 9.34D-01 RLast= 1.19D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00578 0.00635 0.00701 0.00795 0.00952 Eigenvalues --- 0.03260 0.03265 0.03991 0.04533 0.05054 Eigenvalues --- 0.05452 0.06012 0.06254 0.07194 0.07816 Eigenvalues --- 0.07822 0.09090 0.09553 0.09723 0.11812 Eigenvalues --- 0.12098 0.14282 0.15929 0.17113 0.17771 Eigenvalues --- 0.21958 0.28836 0.29231 0.29654 0.30834 Eigenvalues --- 0.30854 0.31383 0.31390 0.31418 0.31433 Eigenvalues --- 0.31467 0.31470 0.31473 0.33110 0.35601 Eigenvalues --- 0.37230 0.47843 RFO step: Lambda=-3.90093601D-03 EMin= 5.78482015D-03 Quartic linear search produced a step of 0.34559. Iteration 1 RMS(Cart)= 0.06282849 RMS(Int)= 0.00604338 Iteration 2 RMS(Cart)= 0.00511729 RMS(Int)= 0.00213357 Iteration 3 RMS(Cart)= 0.00004145 RMS(Int)= 0.00213323 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00213323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53571 -0.00317 0.00163 -0.01528 -0.01515 2.52057 R2 2.83085 0.00402 -0.00832 0.01722 0.00803 2.83887 R3 2.04713 0.00162 0.00605 0.00339 0.00944 2.05657 R4 2.83078 0.00403 -0.00831 0.01736 0.00816 2.83894 R5 2.04714 0.00161 0.00603 0.00335 0.00938 2.05653 R6 2.90495 0.00044 -0.00011 0.00014 0.00136 2.90632 R7 2.07946 0.00127 -0.00459 0.00593 0.00134 2.08080 R8 2.10611 0.00158 0.00224 0.00601 0.00825 2.11436 R9 2.91657 -0.00125 -0.00087 -0.00885 -0.00938 2.90719 R10 2.08034 0.00161 -0.00359 0.00750 0.00390 2.08425 R11 2.08294 0.00120 -0.00215 0.00566 0.00351 2.08645 R12 2.90500 0.00043 -0.00005 0.00005 0.00135 2.90635 R13 2.08295 0.00120 -0.00217 0.00566 0.00349 2.08644 R14 2.08038 0.00160 -0.00362 0.00745 0.00383 2.08421 R15 2.10611 0.00158 0.00222 0.00602 0.00824 2.11435 R16 2.07948 0.00127 -0.00461 0.00593 0.00131 2.08079 A1 2.12096 0.00054 0.01770 0.01969 0.02780 2.14876 A2 2.14437 -0.00125 0.00128 -0.01598 -0.01285 2.13152 A3 2.01327 0.00078 -0.02056 0.00831 -0.01038 2.00289 A4 2.12068 0.00055 0.01759 0.01988 0.02787 2.14855 A5 2.14445 -0.00125 0.00132 -0.01606 -0.01289 2.13156 A6 2.01349 0.00077 -0.02048 0.00818 -0.01043 2.00306 A7 1.96887 -0.00085 -0.00500 -0.00261 -0.01401 1.95486 A8 1.95881 0.00078 0.00669 -0.01287 -0.00424 1.95457 A9 1.84429 0.00075 -0.00414 0.02898 0.02608 1.87037 A10 1.95765 -0.00071 0.00133 -0.02833 -0.02672 1.93093 A11 1.87992 0.00032 0.00391 0.01941 0.02619 1.90611 A12 1.84419 -0.00015 -0.00314 0.00142 -0.00226 1.84193 A13 1.89646 0.00083 0.00133 0.01148 0.01257 1.90902 A14 1.93998 -0.00031 0.00186 -0.01531 -0.01397 1.92601 A15 1.91620 -0.00038 -0.00124 0.00678 0.00606 1.92226 A16 1.92427 -0.00078 -0.00262 -0.00922 -0.01212 1.91215 A17 1.93033 0.00037 0.00123 0.00510 0.00662 1.93695 A18 1.85674 0.00025 -0.00060 0.00089 0.00031 1.85705 A19 1.89648 0.00085 0.00117 0.01161 0.01254 1.90901 A20 1.93032 0.00036 0.00121 0.00509 0.00658 1.93691 A21 1.92435 -0.00079 -0.00252 -0.00931 -0.01211 1.91225 A22 1.91620 -0.00039 -0.00122 0.00674 0.00604 1.92224 A23 1.94003 -0.00031 0.00189 -0.01537 -0.01401 1.92602 A24 1.85659 0.00026 -0.00055 0.00096 0.00043 1.85702 A25 1.96917 -0.00084 -0.00507 -0.00272 -0.01418 1.95500 A26 1.84414 0.00076 -0.00408 0.02908 0.02623 1.87037 A27 1.95875 0.00077 0.00667 -0.01289 -0.00430 1.95445 A28 1.87993 0.00031 0.00385 0.01940 0.02612 1.90604 A29 1.95752 -0.00071 0.00138 -0.02827 -0.02662 1.93091 A30 1.84421 -0.00015 -0.00309 0.00143 -0.00220 1.84201 D1 -0.32045 0.00141 0.09328 0.14754 0.24383 -0.07662 D2 2.92845 0.00055 0.13214 0.00633 0.14149 3.06994 D3 2.92867 0.00055 0.13207 0.00644 0.14152 3.07018 D4 -0.10563 -0.00031 0.17093 -0.13477 0.03918 -0.06645 D5 0.51094 -0.00147 -0.06831 -0.11140 -0.17804 0.33290 D6 -1.53876 -0.00187 -0.06765 -0.15144 -0.21846 -1.75722 D7 2.74292 -0.00251 -0.06498 -0.16356 -0.22897 2.51395 D8 -2.73056 -0.00079 -0.10441 0.01821 -0.08299 -2.81355 D9 1.50293 -0.00118 -0.10374 -0.02182 -0.12341 1.37952 D10 -0.49858 -0.00182 -0.10108 -0.03394 -0.13392 -0.63250 D11 0.51232 -0.00147 -0.06855 -0.11179 -0.17866 0.33366 D12 2.74428 -0.00251 -0.06522 -0.16389 -0.22954 2.51474 D13 -1.53731 -0.00187 -0.06796 -0.15182 -0.21915 -1.75646 D14 -2.72899 -0.00079 -0.10472 0.01794 -0.08357 -2.81256 D15 -0.49703 -0.00183 -0.10139 -0.03417 -0.13445 -0.63148 D16 1.50457 -0.00119 -0.10413 -0.02209 -0.12407 1.38051 D17 -0.88406 0.00092 0.01090 0.03743 0.04906 -0.83501 D18 1.23642 0.00030 0.00969 0.02384 0.03337 1.26979 D19 -2.99724 0.00018 0.00932 0.01987 0.02903 -2.96821 D20 -3.11663 0.00117 0.00478 0.08141 0.08754 -3.02909 D21 -0.99615 0.00055 0.00357 0.06781 0.07186 -0.92429 D22 1.05338 0.00043 0.00319 0.06385 0.06751 1.12089 D23 1.14444 0.00156 0.00549 0.08354 0.08962 1.23406 D24 -3.01826 0.00094 0.00428 0.06995 0.07393 -2.94433 D25 -0.96874 0.00082 0.00390 0.06598 0.06959 -0.89914 D26 1.07811 0.00028 0.02143 0.00526 0.02483 1.10294 D27 -3.10059 0.00056 0.02141 0.02408 0.04466 -3.05593 D28 -1.05208 0.00061 0.01992 0.02264 0.04173 -1.01035 D29 -1.05195 0.00061 0.01991 0.02260 0.04167 -1.01028 D30 1.05253 0.00090 0.01988 0.04142 0.06151 1.11403 D31 3.10104 0.00095 0.01840 0.03998 0.05857 -3.12357 D32 -3.10061 0.00056 0.02150 0.02406 0.04474 -3.05587 D33 -0.99612 0.00085 0.02148 0.04287 0.06457 -0.93155 D34 1.05239 0.00090 0.01999 0.04144 0.06164 1.11403 D35 -0.88263 0.00090 0.01079 0.03691 0.04841 -0.83422 D36 1.14585 0.00156 0.00537 0.08308 0.08904 1.23489 D37 -3.11526 0.00117 0.00470 0.08098 0.08704 -3.02822 D38 -2.99581 0.00017 0.00932 0.01931 0.02847 -2.96735 D39 -0.96733 0.00082 0.00390 0.06549 0.06909 -0.89824 D40 1.05474 0.00043 0.00324 0.06339 0.06709 1.12184 D41 1.23800 0.00029 0.00961 0.02325 0.03270 1.27070 D42 -3.01670 0.00094 0.00419 0.06943 0.07332 -2.94338 D43 -0.99463 0.00055 0.00352 0.06733 0.07132 -0.92331 Item Value Threshold Converged? Maximum Force 0.004035 0.000450 NO RMS Force 0.001231 0.000300 NO Maximum Displacement 0.260349 0.001800 NO RMS Displacement 0.065548 0.001200 NO Predicted change in Energy=-3.545696D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346609 -3.272828 0.241292 2 6 0 -1.120356 -3.030098 -0.223978 3 6 0 -0.384297 -1.746073 0.033724 4 6 0 -0.966596 -0.978671 1.232613 5 6 0 -2.497435 -0.906937 1.098014 6 6 0 -3.081458 -2.328762 1.149887 7 1 0 0.696548 -1.909783 0.165700 8 1 0 -0.702226 -1.484092 2.176609 9 1 0 -0.526697 0.032574 1.286598 10 1 0 -2.936000 -0.286431 1.899052 11 1 0 -2.761916 -0.418127 0.145364 12 1 0 -2.984254 -2.728915 2.190221 13 1 0 -4.162250 -2.312181 0.939995 14 1 0 -0.482068 -1.118789 -0.887593 15 1 0 -2.891214 -4.181249 -0.008823 16 1 0 -0.576694 -3.753937 -0.827975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333826 0.000000 3 C 2.494942 1.502303 0.000000 4 C 2.854875 2.520645 1.537957 0.000000 5 C 2.520746 2.855140 2.510421 1.538418 0.000000 6 C 1.502268 2.495055 2.976579 2.510425 1.537973 7 H 3.335329 2.169815 1.101111 2.184335 3.475117 8 H 3.106288 2.885790 2.182124 1.102937 2.172384 9 H 3.915409 3.466155 2.180265 1.104102 2.191359 10 H 3.466140 3.915550 3.481550 2.191321 1.104097 11 H 2.886347 3.107012 2.725614 2.172439 1.102917 12 H 2.121499 3.064830 3.517987 2.837483 2.179337 13 H 2.169696 3.335170 3.926160 3.475066 2.184328 14 H 3.064438 2.121532 1.118870 2.179375 2.837115 15 H 1.088292 2.123059 3.495214 3.937236 3.478688 16 H 2.123063 1.088267 2.193413 3.478527 3.937523 6 7 8 9 10 6 C 0.000000 7 H 3.926513 0.000000 8 H 2.725504 2.486270 0.000000 9 H 3.481581 2.554504 1.767259 0.000000 10 H 2.180258 4.339953 2.549740 2.506313 0.000000 11 H 2.182132 3.766487 3.082946 2.549853 1.767221 12 H 1.118868 4.279950 2.599504 3.805515 2.460251 13 H 1.101109 4.936535 3.766525 4.339961 2.554828 14 H 3.517412 1.767550 3.093743 2.460637 3.805259 15 H 2.193287 4.249948 4.103954 5.002535 4.337235 16 H 3.495269 2.451416 3.767689 4.337232 5.002660 11 12 13 14 15 11 H 0.000000 12 H 3.093640 0.000000 13 H 2.485923 1.767599 0.000000 14 H 2.599161 4.280932 4.278785 0.000000 15 H 3.768498 2.636992 2.451368 3.994356 0.000000 16 H 4.104901 3.994562 4.249776 2.637520 2.492109 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 0.665314 1.306446 0.033371 2 6 0 -0.666846 1.305788 -0.033270 3 6 0 -1.483250 0.047849 -0.122636 4 6 0 -0.690743 -1.187361 0.337254 5 6 0 0.692044 -1.186798 -0.337010 6 6 0 1.483236 0.049502 0.122271 7 1 0 -2.430099 0.130491 0.433326 8 1 0 -0.567133 -1.177619 1.433199 9 1 0 -1.248479 -2.108825 0.094607 10 1 0 1.250741 -2.107528 -0.093817 11 1 0 0.568531 -1.177810 -1.432952 12 1 0 1.776447 -0.078510 1.194421 13 1 0 2.429581 0.133345 -0.434364 14 1 0 -1.775621 -0.080562 -1.194970 15 1 0 1.244403 2.227877 0.031996 16 1 0 -1.246902 2.226579 -0.031326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7187536 4.5680074 2.5695879 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 146.6436222046 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\em2015\Desktop\computational\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.000010 -0.007853 0.000697 Ang= -0.90 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) = -0.535686890888E-02 A.U. after 11 cycles NFock= 10 Conv=0.89D-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 -0.006518684 0.000077205 -0.000316519 2 6 0.006520362 -0.000189077 0.000271266 3 6 -0.003303918 0.003056186 -0.003318568 4 6 -0.001220196 0.001714183 -0.002592782 5 6 0.001222034 -0.001167933 0.002883800 6 6 0.003303797 -0.000966633 0.004407240 7 1 0.001180398 -0.001911597 0.001239911 8 1 0.001275126 -0.000857583 0.000989586 9 1 -0.000637750 0.000163471 -0.000035865 10 1 0.000633522 0.000065738 0.000156678 11 1 -0.001269788 0.000328269 -0.001275276 12 1 -0.001268206 0.001358082 -0.002107935 13 1 -0.001187148 -0.000065275 -0.002269846 14 1 0.001267216 -0.000958570 0.002318904 15 1 0.000965713 -0.000885684 0.000898158 16 1 -0.000962478 0.000239218 -0.001248752 ------------------------------------------------------------------- Cartesian Forces: Max 0.006520362 RMS 0.002099887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004666110 RMS 0.000839309 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -3.31D-03 DEPred=-3.55D-03 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 7.47D-01 DXNew= 2.4000D+00 2.2400D+00 Trust test= 9.33D-01 RLast= 7.47D-01 DXMaxT set to 2.24D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00555 0.00566 0.00666 0.00866 0.01002 Eigenvalues --- 0.03190 0.03286 0.04160 0.04470 0.05068 Eigenvalues --- 0.05434 0.05935 0.06227 0.07324 0.07927 Eigenvalues --- 0.07931 0.09198 0.09439 0.09503 0.11749 Eigenvalues --- 0.12110 0.14394 0.16000 0.17996 0.18275 Eigenvalues --- 0.21966 0.28657 0.29182 0.29722 0.30835 Eigenvalues --- 0.30864 0.31383 0.31390 0.31411 0.31446 Eigenvalues --- 0.31469 0.31471 0.32168 0.33194 0.35651 Eigenvalues --- 0.37230 0.48195 RFO step: Lambda=-1.05038249D-03 EMin= 5.55194208D-03 Quartic linear search produced a step of 0.24132. Iteration 1 RMS(Cart)= 0.03315093 RMS(Int)= 0.00088985 Iteration 2 RMS(Cart)= 0.00081786 RMS(Int)= 0.00034638 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00034638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52057 0.00467 -0.00366 0.00839 0.00460 2.52517 R2 2.83887 -0.00004 0.00194 -0.00022 0.00164 2.84052 R3 2.05657 0.00005 0.00228 -0.00100 0.00128 2.05785 R4 2.83894 -0.00007 0.00197 -0.00032 0.00158 2.84052 R5 2.05653 0.00005 0.00226 -0.00099 0.00128 2.05780 R6 2.90632 -0.00003 0.00033 0.00077 0.00118 2.90750 R7 2.08080 0.00159 0.00032 0.00653 0.00685 2.08765 R8 2.11436 -0.00256 0.00199 -0.01053 -0.00853 2.10582 R9 2.90719 -0.00060 -0.00226 -0.00030 -0.00248 2.90471 R10 2.08425 0.00155 0.00094 0.00633 0.00727 2.09152 R11 2.08645 -0.00011 0.00085 -0.00031 0.00054 2.08699 R12 2.90635 -0.00003 0.00033 0.00076 0.00118 2.90753 R13 2.08644 -0.00010 0.00084 -0.00029 0.00055 2.08700 R14 2.08421 0.00155 0.00092 0.00636 0.00728 2.09150 R15 2.11435 -0.00256 0.00199 -0.01052 -0.00853 2.10582 R16 2.08079 0.00160 0.00032 0.00655 0.00687 2.08766 A1 2.14876 -0.00073 0.00671 -0.00012 0.00496 2.15372 A2 2.13152 -0.00016 -0.00310 -0.00626 -0.00958 2.12194 A3 2.00289 0.00089 -0.00250 0.00606 0.00336 2.00626 A4 2.14855 -0.00072 0.00672 0.00002 0.00510 2.15365 A5 2.13156 -0.00017 -0.00311 -0.00626 -0.00960 2.12196 A6 2.00306 0.00088 -0.00252 0.00594 0.00322 2.00629 A7 1.95486 0.00049 -0.00338 0.00398 -0.00070 1.95416 A8 1.95457 -0.00087 -0.00102 -0.02071 -0.02177 1.93280 A9 1.87037 0.00035 0.00629 0.01548 0.02196 1.89233 A10 1.93093 0.00004 -0.00645 -0.00677 -0.01336 1.91757 A11 1.90611 -0.00027 0.00632 0.00551 0.01207 1.91818 A12 1.84193 0.00028 -0.00055 0.00397 0.00357 1.84550 A13 1.90902 0.00052 0.00303 0.01194 0.01483 1.92386 A14 1.92601 -0.00062 -0.00337 -0.01289 -0.01638 1.90963 A15 1.92226 0.00008 0.00146 0.00403 0.00562 1.92788 A16 1.91215 0.00004 -0.00292 0.00295 0.00016 1.91232 A17 1.93695 -0.00016 0.00160 -0.00481 -0.00334 1.93361 A18 1.85705 0.00011 0.00007 -0.00188 -0.00181 1.85525 A19 1.90901 0.00052 0.00303 0.01200 0.01489 1.92390 A20 1.93691 -0.00016 0.00159 -0.00477 -0.00330 1.93360 A21 1.91225 0.00004 -0.00292 0.00283 0.00004 1.91229 A22 1.92224 0.00008 0.00146 0.00405 0.00563 1.92787 A23 1.92602 -0.00062 -0.00338 -0.01291 -0.01641 1.90961 A24 1.85702 0.00011 0.00010 -0.00187 -0.00176 1.85526 A25 1.95500 0.00048 -0.00342 0.00395 -0.00077 1.95423 A26 1.87037 0.00035 0.00633 0.01545 0.02197 1.89234 A27 1.95445 -0.00087 -0.00104 -0.02061 -0.02169 1.93276 A28 1.90604 -0.00027 0.00630 0.00557 0.01211 1.91815 A29 1.93091 0.00003 -0.00642 -0.00680 -0.01337 1.91753 A30 1.84201 0.00028 -0.00053 0.00391 0.00352 1.84553 D1 -0.07662 -0.00048 0.05884 -0.03464 0.02482 -0.05180 D2 3.06994 0.00017 0.03414 0.04277 0.07723 -3.13601 D3 3.07018 0.00016 0.03415 0.04197 0.07645 -3.13655 D4 -0.06645 0.00081 0.00945 0.11939 0.12886 0.06242 D5 0.33290 0.00016 -0.04296 0.01536 -0.02737 0.30553 D6 -1.75722 -0.00002 -0.05272 -0.00371 -0.05639 -1.81361 D7 2.51395 -0.00010 -0.05526 -0.00660 -0.06175 2.45220 D8 -2.81355 -0.00045 -0.02003 -0.05612 -0.07592 -2.88947 D9 1.37952 -0.00062 -0.02978 -0.07520 -0.10494 1.27458 D10 -0.63250 -0.00070 -0.03232 -0.07808 -0.11029 -0.74279 D11 0.33366 0.00016 -0.04311 0.01527 -0.02761 0.30605 D12 2.51474 -0.00009 -0.05539 -0.00669 -0.06198 2.45276 D13 -1.75646 -0.00002 -0.05289 -0.00377 -0.05661 -1.81307 D14 -2.81256 -0.00045 -0.02017 -0.05696 -0.07690 -2.88946 D15 -0.63148 -0.00070 -0.03245 -0.07892 -0.11126 -0.74275 D16 1.38051 -0.00062 -0.02994 -0.07600 -0.10590 1.27461 D17 -0.83501 0.00016 0.01184 0.01836 0.03027 -0.80474 D18 1.26979 0.00016 0.00805 0.02155 0.02950 1.29929 D19 -2.96821 -0.00003 0.00700 0.01393 0.02083 -2.94738 D20 -3.02909 0.00092 0.02113 0.04781 0.06904 -2.96005 D21 -0.92429 0.00091 0.01734 0.05100 0.06828 -0.85601 D22 1.12089 0.00072 0.01629 0.04338 0.05961 1.18050 D23 1.23406 0.00072 0.02163 0.04362 0.06536 1.29942 D24 -2.94433 0.00071 0.01784 0.04681 0.06460 -2.87973 D25 -0.89914 0.00052 0.01679 0.03919 0.05593 -0.84322 D26 1.10294 -0.00037 0.00599 -0.03379 -0.02820 1.07474 D27 -3.05593 -0.00002 0.01078 -0.02380 -0.01322 -3.06916 D28 -1.01035 0.00004 0.01007 -0.02719 -0.01732 -1.02767 D29 -1.01028 0.00004 0.01006 -0.02726 -0.01740 -1.02768 D30 1.11403 0.00039 0.01484 -0.01726 -0.00242 1.11161 D31 -3.12357 0.00045 0.01414 -0.02065 -0.00652 -3.13009 D32 -3.05587 -0.00002 0.01080 -0.02389 -0.01330 -3.06917 D33 -0.93155 0.00032 0.01558 -0.01390 0.00167 -0.92988 D34 1.11403 0.00039 0.01487 -0.01729 -0.00242 1.11161 D35 -0.83422 0.00016 0.01168 0.01822 0.02998 -0.80424 D36 1.23489 0.00072 0.02149 0.04347 0.06508 1.29996 D37 -3.02822 0.00091 0.02100 0.04760 0.06871 -2.95951 D38 -2.96735 -0.00003 0.00687 0.01368 0.02045 -2.94689 D39 -0.89824 0.00052 0.01667 0.03893 0.05555 -0.84269 D40 1.12184 0.00072 0.01619 0.04306 0.05919 1.18102 D41 1.27070 0.00016 0.00789 0.02129 0.02908 1.29978 D42 -2.94338 0.00071 0.01769 0.04654 0.06418 -2.87920 D43 -0.92331 0.00091 0.01721 0.05067 0.06782 -0.85549 Item Value Threshold Converged? Maximum Force 0.004666 0.000450 NO RMS Force 0.000839 0.000300 NO Maximum Displacement 0.115297 0.001800 NO RMS Displacement 0.033105 0.001200 NO Predicted change in Energy=-6.834164D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.344259 -3.274838 0.249862 2 6 0 -1.122725 -3.024199 -0.230373 3 6 0 -0.378908 -1.743768 0.027803 4 6 0 -0.965776 -0.967557 1.219574 5 6 0 -2.498259 -0.911414 1.114514 6 6 0 -3.086791 -2.332414 1.155349 7 1 0 0.693919 -1.942591 0.200868 8 1 0 -0.677026 -1.468793 2.163162 9 1 0 -0.538532 0.049793 1.265724 10 1 0 -2.924310 -0.293703 1.924818 11 1 0 -2.786989 -0.420807 0.165365 12 1 0 -3.040435 -2.732485 2.194377 13 1 0 -4.159614 -2.302107 0.893452 14 1 0 -0.425622 -1.117592 -0.892797 15 1 0 -2.854422 -4.215494 0.047990 16 1 0 -0.613772 -3.726330 -0.888988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336261 0.000000 3 C 2.501218 1.503137 0.000000 4 C 2.857289 2.521260 1.538582 0.000000 5 C 2.521331 2.857389 2.522975 1.537105 0.000000 6 C 1.503137 2.501269 2.991737 2.523026 1.538596 7 H 3.317801 2.157785 1.104735 2.177852 3.476791 8 H 3.114833 2.889108 2.173532 1.106785 2.174218 9 H 3.917371 3.468286 2.185129 1.104386 2.187993 10 H 3.468299 3.917418 3.490046 2.187991 1.104391 11 H 2.889402 3.115129 2.751000 2.174191 1.106772 12 H 2.135403 3.105177 3.571460 2.892995 2.185488 13 H 2.157760 3.317695 3.918524 3.476777 2.177842 14 H 3.104924 2.135394 1.114354 2.185495 2.892686 15 H 1.088968 2.120247 3.498286 3.935566 3.490167 16 H 2.120238 1.088942 2.196866 3.490095 3.935615 6 7 8 9 10 6 C 0.000000 7 H 3.918770 0.000000 8 H 2.751091 2.440199 0.000000 9 H 3.490088 2.573412 1.769372 0.000000 10 H 2.185137 4.333868 2.547142 2.498866 0.000000 11 H 2.173520 3.799185 3.088918 2.547119 1.769374 12 H 1.114354 4.306206 2.680224 3.855254 2.456380 13 H 1.104744 4.915863 3.799342 4.333850 2.573592 14 H 3.571067 1.769208 3.086330 2.456573 3.855021 15 H 2.196867 4.216655 4.093822 5.003888 4.348311 16 H 3.498305 2.465677 3.796853 4.348281 5.003900 11 12 13 14 15 11 H 0.000000 12 H 3.086256 0.000000 13 H 2.439979 1.769235 0.000000 14 H 2.679789 4.356119 4.305399 0.000000 15 H 3.797100 2.615510 2.465641 4.047363 0.000000 16 H 4.094022 4.047661 4.216456 2.615518 2.477443 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 0.666888 1.305096 0.038134 2 6 0 -0.667205 1.304974 -0.037956 3 6 0 -1.491223 0.050361 -0.117710 4 6 0 -0.695890 -1.189709 0.326030 5 6 0 0.696113 -1.189645 -0.325904 6 6 0 1.491254 0.050686 0.117502 7 1 0 -2.408578 0.145472 0.490445 8 1 0 -0.589278 -1.183573 1.427652 9 1 0 -1.247099 -2.112685 0.073141 10 1 0 1.247502 -2.112459 -0.072796 11 1 0 0.589475 -1.183786 -1.427511 12 1 0 1.838042 -0.076903 1.168807 13 1 0 2.408296 0.146070 -0.491098 14 1 0 -1.837499 -0.077292 -1.169177 15 1 0 1.234485 2.232421 0.099401 16 1 0 -1.234966 2.232154 -0.099435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7200981 4.5374424 2.5542140 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 146.4802469739 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\em2015\Desktop\computational\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000014 -0.001350 0.000223 Ang= -0.16 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) = -0.596986967821E-02 A.U. after 11 cycles NFock= 10 Conv=0.36D-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 -0.000905755 -0.001221244 0.003641886 2 6 0.000882703 0.002321021 -0.003096816 3 6 -0.002064887 0.000792708 -0.000821145 4 6 -0.000882108 -0.000095543 -0.000724147 5 6 0.000881235 -0.000658144 0.000336873 6 6 0.002075906 -0.000226568 0.001130781 7 1 0.000708363 -0.000933414 0.000294162 8 1 0.000149300 0.000236109 0.000265081 9 1 -0.000522845 -0.000214294 -0.000502395 10 1 0.000522250 -0.000537189 0.000107480 11 1 -0.000151586 0.000356888 0.000038402 12 1 -0.000040252 0.000828952 -0.001601596 13 1 -0.000705925 -0.000291026 -0.000931628 14 1 0.000040208 -0.000843058 0.001593290 15 1 -0.000560385 0.000767114 -0.000855425 16 1 0.000573779 -0.000282311 0.001125196 ------------------------------------------------------------------- Cartesian Forces: Max 0.003641886 RMS 0.001111883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001792616 RMS 0.000517869 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -6.13D-04 DEPred=-6.83D-04 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 4.03D-01 DXNew= 3.7673D+00 1.2087D+00 Trust test= 8.97D-01 RLast= 4.03D-01 DXMaxT set to 2.24D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00442 0.00570 0.00654 0.00984 0.01309 Eigenvalues --- 0.03121 0.03243 0.04238 0.04396 0.05065 Eigenvalues --- 0.05411 0.05881 0.06121 0.07456 0.08063 Eigenvalues --- 0.08092 0.09316 0.09401 0.09416 0.11686 Eigenvalues --- 0.12179 0.14281 0.15982 0.18091 0.18442 Eigenvalues --- 0.21973 0.28086 0.29194 0.29796 0.30685 Eigenvalues --- 0.30837 0.31312 0.31383 0.31390 0.31436 Eigenvalues --- 0.31469 0.31470 0.31507 0.33494 0.35592 Eigenvalues --- 0.37230 0.47754 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-7.46642294D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96569 0.03431 Iteration 1 RMS(Cart)= 0.01550522 RMS(Int)= 0.00025105 Iteration 2 RMS(Cart)= 0.00025798 RMS(Int)= 0.00014475 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00014475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52517 0.00127 -0.00016 0.01069 0.01060 2.53577 R2 2.84052 -0.00139 -0.00006 -0.00678 -0.00679 2.83373 R3 2.05785 -0.00024 -0.00004 -0.00153 -0.00157 2.05628 R4 2.84052 -0.00139 -0.00005 -0.00679 -0.00680 2.83372 R5 2.05780 -0.00023 -0.00004 -0.00149 -0.00154 2.05626 R6 2.90750 -0.00082 -0.00004 -0.00300 -0.00307 2.90443 R7 2.08765 0.00090 -0.00023 0.00548 0.00525 2.09289 R8 2.10582 -0.00179 0.00029 -0.00963 -0.00934 2.09649 R9 2.90471 -0.00171 0.00009 -0.00687 -0.00688 2.89783 R10 2.09152 0.00016 -0.00025 0.00341 0.00316 2.09468 R11 2.08699 -0.00042 -0.00002 -0.00096 -0.00098 2.08601 R12 2.90753 -0.00082 -0.00004 -0.00304 -0.00310 2.90442 R13 2.08700 -0.00042 -0.00002 -0.00096 -0.00097 2.08602 R14 2.09150 0.00016 -0.00025 0.00345 0.00320 2.09469 R15 2.10582 -0.00179 0.00029 -0.00963 -0.00934 2.09649 R16 2.08766 0.00090 -0.00024 0.00549 0.00525 2.09291 A1 2.15372 -0.00044 -0.00017 0.00043 -0.00020 2.15352 A2 2.12194 0.00043 0.00033 -0.00066 -0.00087 2.12107 A3 2.00626 0.00004 -0.00012 0.00298 0.00233 2.00858 A4 2.15365 -0.00044 -0.00017 0.00057 -0.00010 2.15355 A5 2.12196 0.00043 0.00033 -0.00065 -0.00090 2.12106 A6 2.00629 0.00004 -0.00011 0.00295 0.00226 2.00855 A7 1.95416 0.00047 0.00002 0.00569 0.00564 1.95980 A8 1.93280 -0.00056 0.00075 -0.01491 -0.01411 1.91869 A9 1.89233 -0.00003 -0.00075 0.00601 0.00523 1.89757 A10 1.91757 0.00011 0.00046 -0.00286 -0.00241 1.91517 A11 1.91818 -0.00024 -0.00041 0.00214 0.00173 1.91991 A12 1.84550 0.00023 -0.00012 0.00402 0.00390 1.84940 A13 1.92386 0.00003 -0.00051 0.00782 0.00715 1.93101 A14 1.90963 0.00003 0.00056 -0.00320 -0.00261 1.90702 A15 1.92788 0.00005 -0.00019 -0.00076 -0.00089 1.92700 A16 1.91232 -0.00003 -0.00001 0.00143 0.00145 1.91376 A17 1.93361 -0.00015 0.00011 -0.00597 -0.00578 1.92783 A18 1.85525 0.00008 0.00006 0.00038 0.00041 1.85566 A19 1.92390 0.00003 -0.00051 0.00777 0.00711 1.93101 A20 1.93360 -0.00015 0.00011 -0.00598 -0.00579 1.92781 A21 1.91229 -0.00002 0.00000 0.00145 0.00147 1.91376 A22 1.92787 0.00005 -0.00019 -0.00077 -0.00090 1.92697 A23 1.90961 0.00003 0.00056 -0.00317 -0.00258 1.90704 A24 1.85526 0.00007 0.00006 0.00039 0.00042 1.85568 A25 1.95423 0.00047 0.00003 0.00560 0.00555 1.95978 A26 1.89234 -0.00003 -0.00075 0.00604 0.00526 1.89760 A27 1.93276 -0.00056 0.00074 -0.01487 -0.01408 1.91868 A28 1.91815 -0.00024 -0.00042 0.00216 0.00175 1.91990 A29 1.91753 0.00011 0.00046 -0.00281 -0.00236 1.91517 A30 1.84553 0.00023 -0.00012 0.00399 0.00388 1.84940 D1 -0.05180 0.00041 -0.00085 0.05686 0.05599 0.00419 D2 -3.13601 -0.00025 -0.00265 -0.00675 -0.00935 3.13782 D3 -3.13655 -0.00024 -0.00262 -0.00500 -0.00758 3.13905 D4 0.06242 -0.00091 -0.00442 -0.06861 -0.07292 -0.01050 D5 0.30553 -0.00030 0.00094 -0.04486 -0.04389 0.26163 D6 -1.81361 -0.00027 0.00193 -0.05520 -0.05328 -1.86689 D7 2.45220 -0.00023 0.00212 -0.05531 -0.05320 2.39901 D8 -2.88947 0.00033 0.00260 0.01316 0.01584 -2.87363 D9 1.27458 0.00035 0.00360 0.00281 0.00645 1.28103 D10 -0.74279 0.00040 0.00378 0.00270 0.00654 -0.73626 D11 0.30605 -0.00031 0.00095 -0.04551 -0.04454 0.26151 D12 2.45276 -0.00024 0.00213 -0.05598 -0.05386 2.39889 D13 -1.81307 -0.00028 0.00194 -0.05587 -0.05395 -1.86702 D14 -2.88946 0.00033 0.00264 0.01414 0.01686 -2.87260 D15 -0.74275 0.00040 0.00382 0.00367 0.00754 -0.73521 D16 1.27461 0.00036 0.00363 0.00378 0.00745 1.28207 D17 -0.80474 -0.00003 -0.00104 0.02541 0.02440 -0.78034 D18 1.29929 -0.00002 -0.00101 0.03004 0.02902 1.32831 D19 -2.94738 0.00011 -0.00071 0.02815 0.02745 -2.91993 D20 -2.96005 0.00028 -0.00237 0.04266 0.04033 -2.91972 D21 -0.85601 0.00029 -0.00234 0.04729 0.04494 -0.81107 D22 1.18050 0.00042 -0.00204 0.04540 0.04338 1.22388 D23 1.29942 0.00007 -0.00224 0.03821 0.03599 1.33542 D24 -2.87973 0.00008 -0.00222 0.04284 0.04061 -2.83912 D25 -0.84322 0.00021 -0.00192 0.04095 0.03905 -0.80417 D26 1.07474 -0.00011 0.00097 -0.01826 -0.01731 1.05743 D27 -3.06916 -0.00014 0.00045 -0.01797 -0.01754 -3.08669 D28 -1.02767 -0.00015 0.00059 -0.02016 -0.01956 -1.04723 D29 -1.02768 -0.00015 0.00060 -0.02013 -0.01953 -1.04721 D30 1.11161 -0.00018 0.00008 -0.01984 -0.01975 1.09186 D31 -3.13009 -0.00019 0.00022 -0.02202 -0.02177 3.13132 D32 -3.06917 -0.00014 0.00046 -0.01792 -0.01749 -3.08666 D33 -0.92988 -0.00016 -0.00006 -0.01763 -0.01771 -0.94759 D34 1.11161 -0.00018 0.00008 -0.01982 -0.01973 1.09187 D35 -0.80424 -0.00003 -0.00103 0.02476 0.02377 -0.78047 D36 1.29996 0.00007 -0.00223 0.03755 0.03535 1.33531 D37 -2.95951 0.00028 -0.00236 0.04200 0.03968 -2.91982 D38 -2.94689 0.00011 -0.00070 0.02756 0.02687 -2.92002 D39 -0.84269 0.00021 -0.00191 0.04034 0.03845 -0.80424 D40 1.18102 0.00042 -0.00203 0.04479 0.04279 1.22381 D41 1.29978 -0.00002 -0.00100 0.02941 0.02841 1.32819 D42 -2.87920 0.00008 -0.00220 0.04220 0.03999 -2.83922 D43 -0.85549 0.00029 -0.00233 0.04665 0.04432 -0.81117 Item Value Threshold Converged? Maximum Force 0.001793 0.000450 NO RMS Force 0.000518 0.000300 NO Maximum Displacement 0.048356 0.001800 NO RMS Displacement 0.015477 0.001200 NO Predicted change in Energy=-2.295723D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.339642 -3.281445 0.265405 2 6 0 -1.127703 -3.014841 -0.245230 3 6 0 -0.380435 -1.742909 0.023829 4 6 0 -0.966910 -0.962196 1.210748 5 6 0 -2.497205 -0.915603 1.123867 6 6 0 -3.085243 -2.335198 1.158334 7 1 0 0.687702 -1.965513 0.213861 8 1 0 -0.662030 -1.452085 2.157183 9 1 0 -0.550996 0.059830 1.242462 10 1 0 -2.911946 -0.307103 1.946216 11 1 0 -2.802075 -0.416214 0.182403 12 1 0 -3.062062 -2.730491 2.194676 13 1 0 -4.153556 -2.304542 0.867863 14 1 0 -0.403350 -1.116049 -0.891222 15 1 0 -2.856002 -4.214287 0.048101 16 1 0 -0.612070 -3.725655 -0.887795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341872 0.000000 3 C 2.502787 1.499538 0.000000 4 C 2.856043 2.521721 1.536959 0.000000 5 C 2.521705 2.856005 2.524922 1.533467 0.000000 6 C 1.499543 2.502773 2.992306 2.524919 1.536954 7 H 3.301385 2.146520 1.107511 2.176734 3.474774 8 H 3.120859 2.903558 2.171422 1.108459 2.173343 9 H 3.913823 3.464018 2.182665 1.103869 2.180197 10 H 3.464011 3.913796 3.487930 2.180189 1.103875 11 H 2.903495 3.120778 2.765792 2.173343 1.108463 12 H 2.132493 3.126618 3.588734 2.912841 2.181631 13 H 2.146527 3.301407 3.906951 3.474791 2.176738 14 H 3.126652 2.132464 1.109413 2.181639 2.912900 15 H 1.088137 2.124083 3.498104 3.936561 3.488169 16 H 2.124075 1.088128 2.194538 3.488051 3.936612 6 7 8 9 10 6 C 0.000000 7 H 3.906893 0.000000 8 H 2.765781 2.421133 0.000000 9 H 3.487928 2.587355 1.770572 0.000000 10 H 2.182649 4.325372 2.533300 2.490781 0.000000 11 H 2.171434 3.818358 3.090723 2.533318 1.770597 12 H 1.109413 4.309240 2.719536 3.872731 2.440712 13 H 1.107522 4.896982 3.818347 4.325392 2.587316 14 H 3.588810 1.770083 3.077760 2.440717 3.872790 15 H 2.194572 4.200273 4.109927 5.000762 4.344198 16 H 3.498085 2.449725 3.800462 4.344148 5.000754 11 12 13 14 15 11 H 0.000000 12 H 3.077777 0.000000 13 H 2.421185 1.770091 0.000000 14 H 2.719617 4.381545 4.309401 0.000000 15 H 3.800829 2.617613 2.450058 4.061638 0.000000 16 H 4.110212 4.061334 4.200478 2.617942 2.479897 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 0.668887 1.303863 0.052552 2 6 0 -0.668847 1.303860 -0.052751 3 6 0 -1.491744 0.051820 -0.114793 4 6 0 -0.697111 -1.190108 0.319276 5 6 0 0.697093 -1.190122 -0.319249 6 6 0 1.491741 0.051798 0.114797 7 1 0 -2.392533 0.160182 0.520359 8 1 0 -0.601346 -1.195449 1.423577 9 1 0 -1.244365 -2.110441 0.050901 10 1 0 1.244338 -2.110451 -0.050814 11 1 0 0.601324 -1.195503 -1.423554 12 1 0 1.863472 -0.078880 1.151877 13 1 0 2.392599 0.160076 -0.520292 14 1 0 -1.863571 -0.078911 -1.151833 15 1 0 1.236480 2.231364 0.092845 16 1 0 -1.236515 2.231347 -0.092054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7264493 4.5352606 2.5518117 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 146.4926714595 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\em2015\Desktop\computational\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000555 0.000055 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.609679596045E-02 A.U. after 11 cycles NFock= 10 Conv=0.44D-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 0.005067708 0.001342815 -0.004387484 2 6 -0.005037954 -0.002872332 0.003668653 3 6 0.000088504 0.000204861 -0.000120599 4 6 0.000648717 -0.000359068 0.000662829 5 6 -0.000649169 0.000346537 -0.000667693 6 6 -0.000106875 0.000027826 0.000204046 7 1 0.000344298 0.000096534 0.000014177 8 1 -0.000235470 0.000533907 -0.000176255 9 1 0.000112501 0.000170775 -0.000306340 10 1 -0.000112418 -0.000153497 0.000311480 11 1 0.000235621 0.000157444 0.000541544 12 1 0.000015647 -0.000016291 0.000482545 13 1 -0.000340905 0.000067949 0.000073795 14 1 -0.000013082 0.000393041 -0.000287707 15 1 0.000206350 -0.000151871 0.000347046 16 1 -0.000223473 0.000211370 -0.000360039 ------------------------------------------------------------------- Cartesian Forces: Max 0.005067708 RMS 0.001429374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005586417 RMS 0.000656380 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 Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.27D-04 DEPred=-2.30D-04 R= 5.53D-01 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 3.7673D+00 6.9217D-01 Trust test= 5.53D-01 RLast= 2.31D-01 DXMaxT set to 2.24D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00355 0.00567 0.00646 0.01018 0.01655 Eigenvalues --- 0.03100 0.03176 0.04225 0.04373 0.05054 Eigenvalues --- 0.05396 0.05852 0.06044 0.07536 0.08126 Eigenvalues --- 0.08154 0.09386 0.09453 0.09502 0.11689 Eigenvalues --- 0.12222 0.14629 0.16000 0.18323 0.18631 Eigenvalues --- 0.21977 0.27943 0.29172 0.29848 0.30788 Eigenvalues --- 0.30837 0.31108 0.31383 0.31390 0.31435 Eigenvalues --- 0.31469 0.31470 0.31644 0.34196 0.36821 Eigenvalues --- 0.37230 0.56355 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-6.06659200D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69801 0.35497 -0.05298 Iteration 1 RMS(Cart)= 0.00655864 RMS(Int)= 0.00004862 Iteration 2 RMS(Cart)= 0.00003579 RMS(Int)= 0.00003441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53577 -0.00559 -0.00296 -0.00727 -0.01025 2.52552 R2 2.83373 0.00120 0.00214 0.00034 0.00246 2.83619 R3 2.05628 -0.00004 0.00054 0.00021 0.00075 2.05703 R4 2.83372 0.00121 0.00214 0.00035 0.00248 2.83619 R5 2.05626 -0.00003 0.00053 0.00023 0.00077 2.05703 R6 2.90443 0.00016 0.00099 -0.00047 0.00053 2.90496 R7 2.09289 0.00032 -0.00122 0.00213 0.00091 2.09380 R8 2.09649 0.00046 0.00237 -0.00195 0.00041 2.09690 R9 2.89783 0.00028 0.00194 -0.00099 0.00097 2.89880 R10 2.09468 -0.00045 -0.00057 -0.00067 -0.00124 2.09344 R11 2.08601 0.00019 0.00032 -0.00040 -0.00007 2.08594 R12 2.90442 0.00016 0.00100 -0.00047 0.00054 2.90497 R13 2.08602 0.00019 0.00032 -0.00040 -0.00008 2.08594 R14 2.09469 -0.00045 -0.00058 -0.00067 -0.00124 2.09345 R15 2.09649 0.00046 0.00237 -0.00196 0.00041 2.09689 R16 2.09291 0.00031 -0.00122 0.00212 0.00089 2.09381 A1 2.15352 0.00051 0.00032 0.00029 0.00067 2.15419 A2 2.12107 -0.00026 -0.00024 0.00121 0.00111 2.12218 A3 2.00858 -0.00025 -0.00052 -0.00149 -0.00186 2.00672 A4 2.15355 0.00051 0.00030 0.00028 0.00063 2.15418 A5 2.12106 -0.00026 -0.00024 0.00121 0.00112 2.12218 A6 2.00855 -0.00024 -0.00051 -0.00147 -0.00184 2.00671 A7 1.95980 -0.00010 -0.00174 0.00348 0.00170 1.96150 A8 1.91869 0.00010 0.00311 -0.00300 0.00011 1.91880 A9 1.89757 0.00015 -0.00042 0.00105 0.00063 1.89820 A10 1.91517 -0.00007 0.00002 -0.00103 -0.00103 1.91414 A11 1.91991 -0.00004 0.00012 -0.00143 -0.00130 1.91861 A12 1.84940 -0.00003 -0.00099 0.00077 -0.00021 1.84919 A13 1.93101 -0.00044 -0.00137 0.00341 0.00203 1.93304 A14 1.90702 0.00014 -0.00008 0.00201 0.00194 1.90896 A15 1.92700 0.00019 0.00057 -0.00257 -0.00201 1.92498 A16 1.91376 0.00006 -0.00043 -0.00016 -0.00060 1.91316 A17 1.92783 0.00013 0.00157 -0.00283 -0.00126 1.92657 A18 1.85566 -0.00008 -0.00022 0.00006 -0.00016 1.85549 A19 1.93101 -0.00044 -0.00136 0.00345 0.00209 1.93310 A20 1.92781 0.00014 0.00157 -0.00280 -0.00122 1.92659 A21 1.91376 0.00006 -0.00044 -0.00021 -0.00065 1.91311 A22 1.92697 0.00019 0.00057 -0.00255 -0.00199 1.92498 A23 1.90704 0.00014 -0.00009 0.00198 0.00189 1.90893 A24 1.85568 -0.00008 -0.00022 0.00003 -0.00019 1.85550 A25 1.95978 -0.00010 -0.00172 0.00352 0.00175 1.96154 A26 1.89760 0.00014 -0.00042 0.00099 0.00056 1.89817 A27 1.91868 0.00011 0.00310 -0.00298 0.00013 1.91881 A28 1.91990 -0.00004 0.00011 -0.00139 -0.00127 1.91863 A29 1.91517 -0.00007 0.00001 -0.00106 -0.00107 1.91410 A30 1.84940 -0.00003 -0.00098 0.00076 -0.00022 1.84918 D1 0.00419 -0.00029 -0.01559 -0.00844 -0.02402 -0.01983 D2 3.13782 0.00009 0.00692 -0.00596 0.00097 3.13879 D3 3.13905 0.00006 0.00634 -0.00788 -0.00152 3.13753 D4 -0.01050 0.00045 0.02885 -0.00539 0.02347 0.01297 D5 0.26163 0.00027 0.01181 0.00220 0.01401 0.27564 D6 -1.86689 0.00028 0.01310 0.00096 0.01407 -1.85282 D7 2.39901 0.00018 0.01279 0.00113 0.01394 2.41295 D8 -2.87363 -0.00007 -0.00881 0.00166 -0.00714 -2.88077 D9 1.28103 -0.00005 -0.00751 0.00042 -0.00708 1.27395 D10 -0.73626 -0.00015 -0.00782 0.00059 -0.00721 -0.74346 D11 0.26151 0.00028 0.01199 0.00245 0.01445 0.27595 D12 2.39889 0.00020 0.01298 0.00138 0.01438 2.41327 D13 -1.86702 0.00029 0.01329 0.00125 0.01454 -1.85248 D14 -2.87260 -0.00008 -0.00917 0.00010 -0.00905 -2.88165 D15 -0.73521 -0.00016 -0.00817 -0.00097 -0.00912 -0.74433 D16 1.28207 -0.00006 -0.00786 -0.00110 -0.00896 1.27311 D17 -0.78034 -0.00002 -0.00577 0.00911 0.00336 -0.77698 D18 1.32831 -0.00012 -0.00720 0.01236 0.00517 1.33348 D19 -2.91993 -0.00002 -0.00719 0.01213 0.00495 -2.91497 D20 -2.91972 -0.00003 -0.00852 0.01130 0.00279 -2.91693 D21 -0.81107 -0.00014 -0.00995 0.01455 0.00460 -0.80647 D22 1.22388 -0.00003 -0.00994 0.01432 0.00438 1.22826 D23 1.33542 0.00007 -0.00741 0.01179 0.00440 1.33982 D24 -2.83912 -0.00003 -0.00884 0.01504 0.00620 -2.83291 D25 -0.80417 0.00007 -0.00883 0.01482 0.00599 -0.79818 D26 1.05743 -0.00035 0.00373 -0.01652 -0.01278 1.04465 D27 -3.08669 -0.00030 0.00460 -0.01931 -0.01471 -3.10141 D28 -1.04723 -0.00028 0.00499 -0.02104 -0.01605 -1.06328 D29 -1.04721 -0.00029 0.00497 -0.02109 -0.01611 -1.06331 D30 1.09186 -0.00024 0.00584 -0.02388 -0.01804 1.07382 D31 3.13132 -0.00022 0.00623 -0.02561 -0.01938 3.11195 D32 -3.08666 -0.00031 0.00458 -0.01939 -0.01481 -3.10146 D33 -0.94759 -0.00027 0.00544 -0.02218 -0.01674 -0.96433 D34 1.09187 -0.00024 0.00583 -0.02391 -0.01808 1.07380 D35 -0.78047 -0.00001 -0.00559 0.00934 0.00376 -0.77670 D36 1.33531 0.00008 -0.00723 0.01200 0.00478 1.34009 D37 -2.91982 -0.00003 -0.00834 0.01149 0.00316 -2.91667 D38 -2.92002 -0.00002 -0.00703 0.01228 0.00525 -2.91477 D39 -0.80424 0.00007 -0.00867 0.01493 0.00627 -0.79797 D40 1.22381 -0.00003 -0.00978 0.01443 0.00465 1.22846 D41 1.32819 -0.00012 -0.00704 0.01254 0.00551 1.33370 D42 -2.83922 -0.00004 -0.00867 0.01520 0.00652 -2.83269 D43 -0.81117 -0.00014 -0.00979 0.01469 0.00491 -0.80626 Item Value Threshold Converged? Maximum Force 0.005586 0.000450 NO RMS Force 0.000656 0.000300 NO Maximum Displacement 0.024519 0.001800 NO RMS Displacement 0.006558 0.001200 NO Predicted change in Energy=-7.471192D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340399 -3.279927 0.257150 2 6 0 -1.126576 -3.021143 -0.238586 3 6 0 -0.380205 -1.746139 0.025694 4 6 0 -0.966429 -0.959088 1.208910 5 6 0 -2.497622 -0.915413 1.127485 6 6 0 -3.085417 -2.335577 1.154754 7 1 0 0.688556 -1.966727 0.217355 8 1 0 -0.658029 -1.439110 2.158487 9 1 0 -0.553203 0.064254 1.230325 10 1 0 -2.909776 -0.314505 1.956632 11 1 0 -2.805941 -0.407978 0.192243 12 1 0 -3.062690 -2.734521 2.189936 13 1 0 -4.154233 -2.302468 0.864601 14 1 0 -0.403083 -1.122514 -0.891830 15 1 0 -2.856557 -4.214073 0.043002 16 1 0 -0.611918 -3.729372 -0.885458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336447 0.000000 3 C 2.499688 1.500850 0.000000 4 C 2.860059 2.524473 1.537240 0.000000 5 C 2.524505 2.860073 2.527350 1.533978 0.000000 6 C 1.500847 2.499691 2.990047 2.527403 1.537242 7 H 3.301613 2.148111 1.107991 2.176579 3.476396 8 H 3.135931 2.910039 2.172615 1.107803 2.172861 9 H 3.914676 3.464987 2.181418 1.103831 2.179699 10 H 3.464990 3.914674 3.489530 2.179718 1.103832 11 H 2.910161 3.136003 2.775357 2.172819 1.107804 12 H 2.134205 3.119040 3.585605 2.917000 2.181113 13 H 2.148119 3.301548 3.905963 3.476394 2.176554 14 H 3.118940 2.134236 1.109632 2.181095 2.916782 15 H 1.088534 2.120191 3.496186 3.940413 3.490859 16 H 2.120189 1.088533 2.194790 3.490922 3.940328 6 7 8 9 10 6 C 0.000000 7 H 3.906103 0.000000 8 H 2.775490 2.420675 0.000000 9 H 3.489557 2.587075 1.769909 0.000000 10 H 2.181419 4.324687 2.525043 2.494878 0.000000 11 H 2.172596 3.826466 3.089155 2.524965 1.769911 12 H 1.109628 4.307253 2.731570 3.879629 2.436040 13 H 1.107995 4.897372 3.826613 4.324644 2.587122 14 H 3.585380 1.770498 3.077282 2.436082 3.879448 15 H 2.194793 4.201046 4.124224 5.001926 4.344127 16 H 3.496188 2.452417 3.809598 4.344144 5.001894 11 12 13 14 15 11 H 0.000000 12 H 3.077255 0.000000 13 H 2.420547 1.770494 0.000000 14 H 2.731209 4.378283 4.306793 0.000000 15 H 3.809356 2.615510 2.452187 4.056006 0.000000 16 H 4.123935 4.056361 4.200804 2.615218 2.476969 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 0.666798 1.305703 0.046064 2 6 0 -0.666487 1.305868 -0.045822 3 6 0 -1.490563 0.053417 -0.115217 4 6 0 -0.699492 -1.192470 0.314988 5 6 0 0.699170 -1.192644 -0.314960 6 6 0 1.490597 0.053057 0.115138 7 1 0 -2.393156 0.159392 0.518613 8 1 0 -0.610114 -1.207941 1.419072 9 1 0 -1.247201 -2.109144 0.035407 10 1 0 1.246672 -2.109449 -0.035395 11 1 0 0.609724 -1.208108 -1.419039 12 1 0 1.860659 -0.073817 1.153517 13 1 0 2.393049 0.158858 -0.518927 14 1 0 -1.860374 -0.073333 -1.153705 15 1 0 1.235428 2.232830 0.090805 16 1 0 -1.234824 2.233128 -0.091495 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7165977 4.5423221 2.5485098 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 146.4766906125 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\em2015\Desktop\computational\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000609 0.000059 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.617332594112E-02 A.U. after 11 cycles NFock= 10 Conv=0.69D-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 -0.000572199 -0.000312081 0.000260210 2 6 0.000539097 0.000071100 -0.000471136 3 6 0.000288060 -0.000193289 0.000335552 4 6 0.000281799 -0.000491837 0.000347343 5 6 -0.000282475 0.000005322 -0.000602760 6 6 -0.000273559 0.000151413 -0.000320267 7 1 0.000067393 0.000083791 -0.000050098 8 1 -0.000120592 0.000263271 -0.000076786 9 1 0.000135596 0.000269749 -0.000213916 10 1 -0.000133449 -0.000023520 0.000343588 11 1 0.000117571 0.000088989 0.000259996 12 1 0.000094291 -0.000105015 0.000249237 13 1 -0.000065072 0.000002887 0.000096214 14 1 -0.000095458 0.000138021 -0.000228496 15 1 -0.000150555 0.000034742 0.000019288 16 1 0.000169553 0.000016455 0.000052031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602760 RMS 0.000251118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000951798 RMS 0.000144539 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 5 6 7 8 DE= -7.65D-05 DEPred=-7.47D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.60D-02 DXNew= 3.7673D+00 2.2810D-01 Trust test= 1.02D+00 RLast= 7.60D-02 DXMaxT set to 2.24D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00367 0.00568 0.00646 0.00815 0.01626 Eigenvalues --- 0.03094 0.03380 0.04217 0.04364 0.05049 Eigenvalues --- 0.05391 0.05853 0.06026 0.07541 0.08145 Eigenvalues --- 0.08163 0.09397 0.09471 0.09509 0.11719 Eigenvalues --- 0.12235 0.14512 0.15998 0.18294 0.18641 Eigenvalues --- 0.21977 0.28228 0.29182 0.29848 0.30776 Eigenvalues --- 0.30837 0.31209 0.31383 0.31390 0.31469 Eigenvalues --- 0.31470 0.31575 0.31693 0.34147 0.36778 Eigenvalues --- 0.37230 0.66541 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.92330459D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10166 -0.08128 -0.05526 0.03488 Iteration 1 RMS(Cart)= 0.00465336 RMS(Int)= 0.00001512 Iteration 2 RMS(Cart)= 0.00001452 RMS(Int)= 0.00000764 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52552 0.00095 -0.00099 0.00212 0.00114 2.52666 R2 2.83619 0.00017 0.00005 0.00054 0.00060 2.83679 R3 2.05703 0.00004 0.00000 -0.00004 -0.00004 2.05699 R4 2.83619 0.00017 0.00006 0.00055 0.00061 2.83681 R5 2.05703 0.00004 0.00000 -0.00004 -0.00004 2.05699 R6 2.90496 0.00009 -0.00005 0.00064 0.00059 2.90556 R7 2.09380 0.00004 -0.00004 0.00038 0.00034 2.09414 R8 2.09690 0.00027 0.00015 0.00061 0.00076 2.09766 R9 2.89880 0.00038 0.00004 0.00173 0.00177 2.90057 R10 2.09344 -0.00021 -0.00032 -0.00057 -0.00089 2.09256 R11 2.08594 0.00030 -0.00005 0.00106 0.00101 2.08695 R12 2.90497 0.00009 -0.00005 0.00061 0.00056 2.90553 R13 2.08594 0.00030 -0.00005 0.00105 0.00101 2.08695 R14 2.09345 -0.00021 -0.00032 -0.00056 -0.00088 2.09257 R15 2.09689 0.00027 0.00015 0.00062 0.00077 2.09766 R16 2.09381 0.00004 -0.00004 0.00038 0.00034 2.09414 A1 2.15419 -0.00006 -0.00011 -0.00022 -0.00034 2.15385 A2 2.12218 0.00017 0.00043 0.00069 0.00110 2.12328 A3 2.00672 -0.00011 -0.00026 -0.00053 -0.00081 2.00591 A4 2.15418 -0.00006 -0.00012 -0.00017 -0.00030 2.15388 A5 2.12218 0.00017 0.00043 0.00070 0.00111 2.12329 A6 2.00671 -0.00011 -0.00025 -0.00052 -0.00080 2.00591 A7 1.96150 0.00000 0.00031 0.00147 0.00181 1.96330 A8 1.91880 0.00008 0.00048 0.00073 0.00121 1.92001 A9 1.89820 -0.00006 -0.00060 -0.00130 -0.00189 1.89631 A10 1.91414 -0.00001 0.00031 0.00023 0.00054 1.91468 A11 1.91861 0.00000 -0.00052 -0.00104 -0.00155 1.91706 A12 1.84919 0.00000 -0.00007 -0.00020 -0.00028 1.84891 A13 1.93304 0.00009 -0.00016 0.00177 0.00160 1.93465 A14 1.90896 0.00006 0.00072 0.00147 0.00219 1.91114 A15 1.92498 -0.00010 -0.00042 -0.00215 -0.00257 1.92241 A16 1.91316 -0.00008 -0.00004 -0.00010 -0.00015 1.91302 A17 1.92657 0.00000 -0.00013 -0.00093 -0.00106 1.92551 A18 1.85549 0.00003 0.00005 -0.00011 -0.00005 1.85545 A19 1.93310 0.00009 -0.00016 0.00161 0.00144 1.93454 A20 1.92659 -0.00001 -0.00013 -0.00102 -0.00114 1.92545 A21 1.91311 -0.00007 -0.00004 0.00007 0.00002 1.91312 A22 1.92498 -0.00010 -0.00042 -0.00218 -0.00260 1.92238 A23 1.90893 0.00007 0.00071 0.00157 0.00229 1.91121 A24 1.85550 0.00002 0.00005 -0.00008 -0.00003 1.85547 A25 1.96154 0.00000 0.00032 0.00134 0.00169 1.96322 A26 1.89817 -0.00005 -0.00060 -0.00117 -0.00177 1.89639 A27 1.91881 0.00007 0.00048 0.00068 0.00117 1.91997 A28 1.91863 -0.00001 -0.00052 -0.00110 -0.00161 1.91703 A29 1.91410 -0.00001 0.00031 0.00033 0.00064 1.91474 A30 1.84918 0.00000 -0.00007 -0.00018 -0.00026 1.84892 D1 -0.01983 0.00000 -0.00217 -0.00478 -0.00695 -0.02679 D2 3.13879 -0.00003 -0.00279 -0.00470 -0.00748 3.13132 D3 3.13753 0.00000 -0.00298 0.00010 -0.00287 3.13466 D4 0.01297 -0.00003 -0.00359 0.00019 -0.00340 0.00958 D5 0.27564 0.00000 0.00148 0.00240 0.00388 0.27953 D6 -1.85282 0.00005 0.00231 0.00373 0.00605 -1.84677 D7 2.41295 0.00004 0.00249 0.00424 0.00672 2.41967 D8 -2.88077 0.00000 0.00225 -0.00218 0.00007 -2.88070 D9 1.27395 0.00005 0.00307 -0.00085 0.00223 1.27618 D10 -0.74346 0.00004 0.00325 -0.00034 0.00290 -0.74056 D11 0.27595 -0.00002 0.00152 0.00137 0.00289 0.27885 D12 2.41327 0.00002 0.00253 0.00320 0.00572 2.41899 D13 -1.85248 0.00003 0.00235 0.00262 0.00498 -1.84749 D14 -2.88165 0.00002 0.00211 0.00130 0.00340 -2.87824 D15 -0.74433 0.00006 0.00311 0.00312 0.00623 -0.73810 D16 1.27311 0.00006 0.00293 0.00255 0.00549 1.27860 D17 -0.77698 0.00005 -0.00022 0.00413 0.00391 -0.77307 D18 1.33348 0.00005 0.00009 0.00609 0.00619 1.33966 D19 -2.91497 0.00006 0.00034 0.00558 0.00592 -2.90905 D20 -2.91693 -0.00004 -0.00130 0.00202 0.00072 -2.91621 D21 -0.80647 -0.00004 -0.00100 0.00399 0.00299 -0.80348 D22 1.22826 -0.00003 -0.00075 0.00348 0.00273 1.23099 D23 1.33982 -0.00003 -0.00110 0.00273 0.00163 1.34145 D24 -2.83291 -0.00003 -0.00079 0.00470 0.00391 -2.82901 D25 -0.79818 -0.00002 -0.00055 0.00419 0.00364 -0.79454 D26 1.04465 0.00002 -0.00067 -0.00665 -0.00732 1.03733 D27 -3.10141 -0.00005 -0.00139 -0.00902 -0.01041 -3.11182 D28 -1.06328 -0.00007 -0.00143 -0.00968 -0.01110 -1.07438 D29 -1.06331 -0.00007 -0.00143 -0.00955 -0.01098 -1.07429 D30 1.07382 -0.00014 -0.00215 -0.01192 -0.01407 1.05974 D31 3.11195 -0.00016 -0.00219 -0.01258 -0.01477 3.09718 D32 -3.10146 -0.00005 -0.00140 -0.00882 -0.01021 -3.11168 D33 -0.96433 -0.00013 -0.00212 -0.01119 -0.01331 -0.97764 D34 1.07380 -0.00014 -0.00216 -0.01185 -0.01400 1.05980 D35 -0.77670 0.00004 -0.00018 0.00319 0.00301 -0.77369 D36 1.34009 -0.00003 -0.00106 0.00182 0.00076 1.34085 D37 -2.91667 -0.00005 -0.00127 0.00116 -0.00011 -2.91678 D38 -2.91477 0.00006 0.00037 0.00488 0.00525 -2.90951 D39 -0.79797 -0.00002 -0.00052 0.00352 0.00300 -0.79497 D40 1.22846 -0.00003 -0.00072 0.00285 0.00213 1.23059 D41 1.33370 0.00005 0.00012 0.00532 0.00545 1.33915 D42 -2.83269 -0.00002 -0.00076 0.00395 0.00320 -2.82950 D43 -0.80626 -0.00004 -0.00096 0.00329 0.00233 -0.80394 Item Value Threshold Converged? Maximum Force 0.000952 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.016498 0.001800 NO RMS Displacement 0.004652 0.001200 NO Predicted change in Energy=-9.018696D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342270 -3.280001 0.253330 2 6 0 -1.125414 -3.023619 -0.237823 3 6 0 -0.379145 -1.748238 0.026767 4 6 0 -0.965939 -0.957644 1.207744 5 6 0 -2.498263 -0.915408 1.129266 6 6 0 -3.086538 -2.335772 1.152212 7 1 0 0.690130 -1.967346 0.218320 8 1 0 -0.655501 -1.430419 2.159742 9 1 0 -0.554189 0.067000 1.221595 10 1 0 -2.908767 -0.320198 1.964031 11 1 0 -2.808786 -0.401611 0.198789 12 1 0 -3.062038 -2.736973 2.186916 13 1 0 -4.156108 -2.301945 0.864250 14 1 0 -0.402852 -1.125909 -0.892099 15 1 0 -2.860412 -4.212710 0.037831 16 1 0 -0.607428 -3.733506 -0.880171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337050 0.000000 3 C 2.500298 1.501173 0.000000 4 C 2.863308 2.526529 1.537554 0.000000 5 C 2.526440 2.863250 2.529777 1.534913 0.000000 6 C 1.501163 2.500267 2.990284 2.529676 1.537540 7 H 3.304503 2.149413 1.108174 2.177389 3.478828 8 H 3.146514 2.916748 2.174157 1.107334 2.173221 9 H 3.916272 3.465273 2.180216 1.104366 2.180154 10 H 3.465235 3.916247 3.491601 2.180111 1.104364 11 H 2.916461 3.146315 2.783192 2.173303 1.107339 12 H 2.133471 3.116414 3.583539 2.918633 2.180497 13 H 2.149378 3.304615 3.908123 3.478838 2.177423 14 H 3.116643 2.133418 1.110032 2.180532 2.919071 15 H 1.088511 2.121354 3.497203 3.943752 3.492074 16 H 2.121360 1.088513 2.194524 3.491894 3.943954 6 7 8 9 10 6 C 0.000000 7 H 3.907827 0.000000 8 H 2.782934 2.422422 0.000000 9 H 3.491550 2.587171 1.769929 0.000000 10 H 2.180182 4.325813 2.519544 2.499034 0.000000 11 H 2.174199 3.833318 3.088757 2.519709 1.769944 12 H 1.110034 4.306560 2.738474 3.883737 2.431866 13 H 1.108173 4.900531 3.833029 4.325901 2.587026 14 H 3.584012 1.770778 3.077383 2.431797 3.884103 15 H 2.194509 4.204829 4.135853 5.003586 4.343297 16 H 3.497174 2.451460 3.814130 4.343281 5.003630 11 12 13 14 15 11 H 0.000000 12 H 3.077451 0.000000 13 H 2.422682 1.770787 0.000000 14 H 2.739190 4.375743 4.307523 0.000000 15 H 3.814846 2.614769 2.452104 4.053727 0.000000 16 H 4.136624 4.052803 4.205413 2.615636 2.479577 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 0.666876 1.307217 0.043591 2 6 0 -0.667288 1.306983 -0.044199 3 6 0 -1.490754 0.053813 -0.114837 4 6 0 -0.700634 -1.193992 0.312673 5 6 0 0.701102 -1.193739 -0.312703 6 6 0 1.490685 0.054327 0.114986 7 1 0 -2.394998 0.158158 0.517226 8 1 0 -0.615088 -1.217137 1.416455 9 1 0 -1.248886 -2.108437 0.024861 10 1 0 1.249654 -2.107976 -0.024809 11 1 0 0.615682 -1.216919 -1.416499 12 1 0 1.857930 -0.070361 1.155063 13 1 0 2.395243 0.158844 -0.516597 14 1 0 -1.858543 -0.071131 -1.154688 15 1 0 1.236358 2.233867 0.086793 16 1 0 -1.237270 2.233442 -0.084870 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7103389 4.5400567 2.5445267 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 146.4334010168 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\em2015\Desktop\computational\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000391 -0.000151 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618347258114E-02 A.U. after 10 cycles NFock= 9 Conv=0.56D-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 0.000136840 0.000055149 0.000282044 2 6 -0.000041861 0.000178045 0.000059683 3 6 -0.000024400 -0.000170694 0.000306490 4 6 -0.000108688 -0.000349808 -0.000016977 5 6 0.000110135 -0.000204860 -0.000273455 6 6 -0.000023653 0.000194705 -0.000393567 7 1 -0.000144518 0.000051395 -0.000000437 8 1 -0.000070543 0.000062870 -0.000089914 9 1 0.000006322 0.000110650 -0.000091269 10 1 -0.000010193 -0.000005707 0.000141913 11 1 0.000077017 -0.000044126 0.000106146 12 1 0.000043938 -0.000083533 0.000127950 13 1 0.000139496 0.000036772 0.000046833 14 1 -0.000039938 0.000071347 -0.000138693 15 1 -0.000040020 0.000055930 -0.000048751 16 1 -0.000009934 0.000041865 -0.000017997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393567 RMS 0.000137141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290195 RMS 0.000079589 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 5 6 7 8 9 DE= -1.01D-05 DEPred=-9.02D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.45D-02 DXNew= 3.7673D+00 1.3348D-01 Trust test= 1.13D+00 RLast= 4.45D-02 DXMaxT set to 2.24D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00316 0.00561 0.00639 0.00797 0.01644 Eigenvalues --- 0.03101 0.03208 0.04204 0.04384 0.05043 Eigenvalues --- 0.05384 0.05853 0.06011 0.07526 0.08159 Eigenvalues --- 0.08167 0.09411 0.09497 0.09516 0.11763 Eigenvalues --- 0.12246 0.14454 0.15998 0.18316 0.18661 Eigenvalues --- 0.21977 0.28322 0.29187 0.29691 0.30622 Eigenvalues --- 0.30837 0.31305 0.31383 0.31390 0.31469 Eigenvalues --- 0.31470 0.31588 0.31718 0.36654 0.37230 Eigenvalues --- 0.39059 0.67886 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.13791304D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00492 0.08554 -0.05460 -0.05486 0.01901 Iteration 1 RMS(Cart)= 0.00183550 RMS(Int)= 0.00000681 Iteration 2 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000601 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52666 -0.00014 -0.00063 0.00036 -0.00027 2.52639 R2 2.83679 -0.00024 -0.00005 -0.00050 -0.00055 2.83624 R3 2.05699 -0.00002 -0.00001 -0.00002 -0.00004 2.05695 R4 2.83681 -0.00024 -0.00005 -0.00057 -0.00062 2.83619 R5 2.05699 -0.00002 -0.00001 -0.00003 -0.00004 2.05695 R6 2.90556 -0.00029 -0.00008 -0.00071 -0.00079 2.90476 R7 2.09414 -0.00015 0.00014 -0.00042 -0.00028 2.09387 R8 2.09766 0.00016 -0.00013 0.00068 0.00054 2.09820 R9 2.90057 -0.00028 -0.00010 -0.00040 -0.00050 2.90006 R10 2.09256 -0.00012 -0.00014 -0.00040 -0.00054 2.09202 R11 2.08695 0.00010 -0.00005 0.00059 0.00054 2.08749 R12 2.90553 -0.00029 -0.00008 -0.00063 -0.00071 2.90482 R13 2.08695 0.00011 -0.00005 0.00060 0.00055 2.08750 R14 2.09257 -0.00013 -0.00014 -0.00042 -0.00056 2.09200 R15 2.09766 0.00015 -0.00013 0.00066 0.00053 2.09819 R16 2.09414 -0.00015 0.00014 -0.00041 -0.00027 2.09388 A1 2.15385 -0.00001 -0.00004 0.00004 -0.00002 2.15383 A2 2.12328 0.00003 0.00026 0.00014 0.00038 2.12365 A3 2.00591 -0.00001 -0.00015 -0.00011 -0.00028 2.00563 A4 2.15388 -0.00001 -0.00004 -0.00007 -0.00012 2.15375 A5 2.12329 0.00002 0.00026 0.00012 0.00036 2.12364 A6 2.00591 -0.00002 -0.00015 -0.00013 -0.00030 2.00561 A7 1.96330 -0.00001 0.00038 0.00006 0.00045 1.96376 A8 1.92001 0.00003 -0.00008 0.00046 0.00039 1.92040 A9 1.89631 -0.00002 -0.00018 -0.00040 -0.00058 1.89573 A10 1.91468 -0.00002 0.00008 -0.00008 0.00000 1.91468 A11 1.91706 0.00000 -0.00029 -0.00020 -0.00048 1.91657 A12 1.84891 0.00001 0.00005 0.00015 0.00020 1.84911 A13 1.93465 0.00001 0.00017 0.00033 0.00049 1.93514 A14 1.91114 0.00002 0.00040 0.00062 0.00103 1.91217 A15 1.92241 -0.00002 -0.00033 -0.00087 -0.00120 1.92121 A16 1.91302 -0.00001 -0.00001 0.00013 0.00011 1.91313 A17 1.92551 -0.00003 -0.00026 -0.00065 -0.00090 1.92461 A18 1.85545 0.00003 0.00003 0.00045 0.00048 1.85593 A19 1.93454 0.00003 0.00017 0.00065 0.00082 1.93536 A20 1.92545 -0.00002 -0.00026 -0.00046 -0.00072 1.92474 A21 1.91312 -0.00003 -0.00001 -0.00022 -0.00023 1.91289 A22 1.92238 -0.00002 -0.00033 -0.00078 -0.00111 1.92128 A23 1.91121 0.00001 0.00040 0.00041 0.00081 1.91202 A24 1.85547 0.00003 0.00003 0.00038 0.00042 1.85588 A25 1.96322 -0.00001 0.00038 0.00032 0.00071 1.96393 A26 1.89639 -0.00004 -0.00019 -0.00066 -0.00085 1.89554 A27 1.91997 0.00004 -0.00007 0.00058 0.00051 1.92048 A28 1.91703 0.00002 -0.00029 -0.00008 -0.00037 1.91666 A29 1.91474 -0.00003 0.00008 -0.00028 -0.00021 1.91454 A30 1.84892 0.00001 0.00005 0.00011 0.00016 1.84908 D1 -0.02679 0.00002 -0.00067 0.00035 -0.00032 -0.02711 D2 3.13132 0.00004 -0.00175 0.00624 0.00449 3.13581 D3 3.13466 -0.00004 -0.00188 -0.00425 -0.00613 3.12853 D4 0.00958 -0.00002 -0.00296 0.00164 -0.00131 0.00826 D5 0.27953 -0.00003 0.00023 -0.00167 -0.00143 0.27810 D6 -1.84677 -0.00003 0.00046 -0.00131 -0.00085 -1.84762 D7 2.41967 -0.00004 0.00056 -0.00139 -0.00083 2.41884 D8 -2.88070 0.00003 0.00137 0.00266 0.00402 -2.87668 D9 1.27618 0.00003 0.00160 0.00301 0.00461 1.28079 D10 -0.74056 0.00002 0.00169 0.00293 0.00462 -0.73594 D11 0.27885 0.00000 0.00025 0.00050 0.00075 0.27960 D12 2.41899 -0.00001 0.00058 0.00078 0.00135 2.42034 D13 -1.84749 0.00001 0.00048 0.00099 0.00147 -1.84602 D14 -2.87824 -0.00002 0.00126 -0.00503 -0.00376 -2.88200 D15 -0.73810 -0.00003 0.00159 -0.00475 -0.00316 -0.74126 D16 1.27860 -0.00001 0.00150 -0.00454 -0.00304 1.27556 D17 -0.77307 -0.00001 0.00062 0.00005 0.00067 -0.77240 D18 1.33966 0.00000 0.00098 0.00083 0.00181 1.34147 D19 -2.90905 0.00004 0.00107 0.00123 0.00230 -2.90675 D20 -2.91621 -0.00002 0.00039 -0.00053 -0.00014 -2.91635 D21 -0.80348 -0.00002 0.00074 0.00025 0.00099 -0.80249 D22 1.23099 0.00002 0.00083 0.00065 0.00148 1.23248 D23 1.34145 -0.00003 0.00045 -0.00056 -0.00011 1.34134 D24 -2.82901 -0.00003 0.00081 0.00022 0.00103 -2.82798 D25 -0.79454 0.00001 0.00090 0.00062 0.00152 -0.79302 D26 1.03733 0.00002 -0.00128 -0.00123 -0.00250 1.03483 D27 -3.11182 -0.00001 -0.00176 -0.00208 -0.00384 -3.11566 D28 -1.07438 0.00000 -0.00188 -0.00201 -0.00389 -1.07827 D29 -1.07429 -0.00001 -0.00188 -0.00230 -0.00418 -1.07847 D30 1.05974 -0.00003 -0.00236 -0.00315 -0.00551 1.05423 D31 3.09718 -0.00002 -0.00248 -0.00308 -0.00556 3.09162 D32 -3.11168 -0.00002 -0.00176 -0.00254 -0.00430 -3.11598 D33 -0.97764 -0.00005 -0.00225 -0.00339 -0.00564 -0.98328 D34 1.05980 -0.00004 -0.00237 -0.00332 -0.00569 1.05411 D35 -0.77369 0.00002 0.00064 0.00203 0.00267 -0.77102 D36 1.34085 -0.00002 0.00047 0.00135 0.00182 1.34266 D37 -2.91678 -0.00001 0.00040 0.00128 0.00168 -2.91510 D38 -2.90951 0.00004 0.00108 0.00270 0.00378 -2.90573 D39 -0.79497 0.00000 0.00090 0.00202 0.00293 -0.79205 D40 1.23059 0.00001 0.00084 0.00195 0.00279 1.23337 D41 1.33915 0.00001 0.00099 0.00245 0.00344 1.34259 D42 -2.82950 -0.00003 0.00082 0.00177 0.00259 -2.82691 D43 -0.80394 -0.00002 0.00076 0.00169 0.00245 -0.80149 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.007691 0.001800 NO RMS Displacement 0.001835 0.001200 NO Predicted change in Energy=-2.074705D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341586 -3.280788 0.254359 2 6 0 -1.124471 -3.024832 -0.235983 3 6 0 -0.379008 -1.749164 0.027635 4 6 0 -0.965879 -0.957487 1.207301 5 6 0 -2.498006 -0.915987 1.129795 6 6 0 -3.086527 -2.335862 1.151467 7 1 0 0.690358 -1.967125 0.219139 8 1 0 -0.654573 -1.427090 2.160252 9 1 0 -0.555258 0.067961 1.217525 10 1 0 -2.907774 -0.322756 1.966714 11 1 0 -2.809029 -0.400183 0.200950 12 1 0 -3.063106 -2.737271 2.186417 13 1 0 -4.155655 -2.301396 0.862482 14 1 0 -0.403692 -1.127646 -0.892101 15 1 0 -2.862000 -4.211371 0.035270 16 1 0 -0.607316 -3.733305 -0.880523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336906 0.000000 3 C 2.499798 1.500847 0.000000 4 C 2.863284 2.526290 1.537134 0.000000 5 C 2.526487 2.863420 2.529643 1.534647 0.000000 6 C 1.500874 2.499872 2.989627 2.529858 1.537163 7 H 3.304487 2.149299 1.108027 2.176914 3.478484 8 H 3.148752 2.918138 2.174333 1.107048 2.172858 9 H 3.915709 3.464400 2.179185 1.104653 2.179477 10 H 3.464488 3.915771 3.491322 2.179575 1.104657 11 H 2.918773 3.149194 2.784742 2.172678 1.107041 12 H 2.132802 3.115930 3.583445 2.919702 2.180106 13 H 2.149387 3.304249 3.907044 3.478457 2.176836 14 H 3.115418 2.132916 1.110320 2.180022 2.918735 15 H 1.088492 2.121428 3.496823 3.944197 3.491422 16 H 2.121420 1.088492 2.194012 3.491810 3.943775 6 7 8 9 10 6 C 0.000000 7 H 3.907693 0.000000 8 H 2.785303 2.422478 0.000000 9 H 3.491425 2.586487 1.770247 0.000000 10 H 2.179260 4.324873 2.516729 2.499655 0.000000 11 H 2.174244 3.834233 3.087892 2.516359 1.770217 12 H 1.110315 4.307180 2.741950 3.885535 2.429461 13 H 1.108032 4.899946 3.834865 4.324669 2.586803 14 H 3.582396 1.771024 3.077250 2.429603 3.884727 15 H 2.194047 4.205911 4.140108 5.003145 4.342107 16 H 3.496901 2.452061 3.816696 4.342135 5.003070 11 12 13 14 15 11 H 0.000000 12 H 3.077111 0.000000 13 H 2.421907 1.771003 0.000000 14 H 2.740366 4.375003 4.305053 0.000000 15 H 3.815154 2.615501 2.450679 4.051253 0.000000 16 H 4.138456 4.053284 4.204657 2.613629 2.480085 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 0.667414 1.306920 0.044298 2 6 0 -0.666640 1.307369 -0.042974 3 6 0 -1.490346 0.054809 -0.114685 4 6 0 -0.701543 -1.193628 0.311901 5 6 0 0.700635 -1.194121 -0.311829 6 6 0 1.490494 0.053822 0.114355 7 1 0 -2.395027 0.158846 0.516547 8 1 0 -0.617397 -1.219713 1.415438 9 1 0 -1.250398 -2.106906 0.020456 10 1 0 1.248921 -2.107801 -0.020558 11 1 0 0.616208 -1.220148 -1.415339 12 1 0 1.858459 -0.070652 1.154502 13 1 0 2.394473 0.157562 -0.517940 14 1 0 -1.857093 -0.069156 -1.155329 15 1 0 1.238026 2.233065 0.082683 16 1 0 -1.236258 2.233880 -0.086853 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7108851 4.5415568 2.5446155 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 146.4412453090 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\em2015\Desktop\computational\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000083 0.000259 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) = -0.618411499471E-02 A.U. after 9 cycles NFock= 8 Conv=0.54D-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 -0.000144951 0.000085540 -0.000100297 2 6 -0.000061551 0.000148854 -0.000254039 3 6 0.000123370 -0.000113446 0.000188819 4 6 -0.000026093 -0.000014297 0.000010973 5 6 0.000022690 -0.000017328 -0.000029629 6 6 -0.000020224 0.000001474 -0.000031863 7 1 -0.000061909 0.000029684 -0.000004637 8 1 -0.000005564 -0.000018743 -0.000020026 9 1 0.000011674 0.000052984 0.000018483 10 1 -0.000002519 0.000031346 0.000034990 11 1 -0.000008394 -0.000015217 -0.000009363 12 1 -0.000009083 -0.000038140 0.000075999 13 1 0.000074667 -0.000005312 0.000017092 14 1 0.000001012 0.000010672 -0.000081407 15 1 0.000068544 -0.000066947 0.000091122 16 1 0.000038331 -0.000071124 0.000093781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254039 RMS 0.000073725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089894 RMS 0.000029872 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 5 6 7 8 9 10 DE= -6.42D-07 DEPred=-2.07D-06 R= 3.10D-01 Trust test= 3.10D-01 RLast= 2.13D-02 DXMaxT set to 2.24D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00629 0.00651 0.01360 0.01675 Eigenvalues --- 0.03010 0.03328 0.04211 0.04400 0.05042 Eigenvalues --- 0.05381 0.05855 0.05994 0.07525 0.08158 Eigenvalues --- 0.08166 0.09416 0.09510 0.09657 0.11733 Eigenvalues --- 0.12258 0.14534 0.15998 0.18320 0.18676 Eigenvalues --- 0.21977 0.28270 0.28750 0.29191 0.30080 Eigenvalues --- 0.30837 0.31309 0.31385 0.31391 0.31439 Eigenvalues --- 0.31470 0.31473 0.31750 0.36687 0.37230 Eigenvalues --- 0.38342 0.68826 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.71521563D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.55249 0.54537 -0.07646 -0.00618 -0.01522 Iteration 1 RMS(Cart)= 0.00080967 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52639 0.00005 0.00017 -0.00025 -0.00008 2.52631 R2 2.83624 -0.00001 0.00025 -0.00046 -0.00021 2.83603 R3 2.05695 0.00001 0.00000 0.00000 0.00000 2.05696 R4 2.83619 -0.00001 0.00029 -0.00043 -0.00014 2.83605 R5 2.05695 0.00001 0.00001 0.00000 0.00001 2.05696 R6 2.90476 0.00002 0.00038 -0.00053 -0.00015 2.90461 R7 2.09387 -0.00007 0.00026 -0.00044 -0.00019 2.09368 R8 2.09820 0.00007 -0.00030 0.00054 0.00024 2.09844 R9 2.90006 -0.00001 0.00031 -0.00051 -0.00020 2.89986 R10 2.09202 -0.00001 0.00018 -0.00030 -0.00013 2.09189 R11 2.08749 0.00005 -0.00016 0.00035 0.00019 2.08769 R12 2.90482 0.00001 0.00034 -0.00056 -0.00022 2.90459 R13 2.08750 0.00004 -0.00017 0.00035 0.00018 2.08768 R14 2.09200 0.00000 0.00019 -0.00030 -0.00011 2.09189 R15 2.09819 0.00008 -0.00030 0.00055 0.00025 2.09844 R16 2.09388 -0.00008 0.00025 -0.00045 -0.00020 2.09368 A1 2.15383 0.00000 -0.00001 -0.00001 -0.00003 2.15380 A2 2.12365 -0.00002 -0.00005 0.00002 -0.00003 2.12362 A3 2.00563 0.00002 0.00004 -0.00003 0.00001 2.00563 A4 2.15375 -0.00001 0.00004 0.00003 0.00007 2.15382 A5 2.12364 -0.00002 -0.00004 0.00003 -0.00002 2.12363 A6 2.00561 0.00003 0.00005 -0.00002 0.00003 2.00564 A7 1.96376 0.00000 0.00010 0.00007 0.00017 1.96392 A8 1.92040 0.00003 -0.00027 0.00044 0.00017 1.92057 A9 1.89573 -0.00004 0.00017 -0.00046 -0.00029 1.89543 A10 1.91468 -0.00002 -0.00001 -0.00015 -0.00015 1.91453 A11 1.91657 0.00003 0.00006 0.00003 0.00009 1.91666 A12 1.84911 0.00000 -0.00006 0.00007 0.00001 1.84912 A13 1.93514 0.00002 0.00009 0.00017 0.00025 1.93539 A14 1.91217 -0.00002 -0.00024 0.00023 -0.00002 1.91216 A15 1.92121 0.00000 0.00023 -0.00032 -0.00009 1.92112 A16 1.91313 -0.00001 -0.00006 -0.00012 -0.00018 1.91295 A17 1.92461 -0.00001 0.00019 -0.00028 -0.00009 1.92451 A18 1.85593 0.00001 -0.00022 0.00034 0.00012 1.85604 A19 1.93536 -0.00001 -0.00007 0.00004 -0.00004 1.93532 A20 1.92474 -0.00001 0.00009 -0.00036 -0.00026 1.92447 A21 1.91289 0.00002 0.00011 0.00002 0.00014 1.91303 A22 1.92128 0.00001 0.00018 -0.00036 -0.00017 1.92111 A23 1.91202 0.00000 -0.00014 0.00032 0.00018 1.91220 A24 1.85588 0.00000 -0.00019 0.00036 0.00017 1.85606 A25 1.96393 0.00000 -0.00003 -0.00004 -0.00007 1.96387 A26 1.89554 0.00000 0.00030 -0.00035 -0.00006 1.89549 A27 1.92048 -0.00001 -0.00032 0.00039 0.00006 1.92055 A28 1.91666 0.00000 0.00001 -0.00003 -0.00002 1.91664 A29 1.91454 0.00001 0.00010 -0.00006 0.00004 1.91458 A30 1.84908 0.00000 -0.00004 0.00009 0.00005 1.84913 D1 -0.02711 0.00001 -0.00020 0.00082 0.00062 -0.02649 D2 3.13581 -0.00009 -0.00286 -0.00165 -0.00452 3.13129 D3 3.12853 0.00009 0.00231 0.00271 0.00503 3.13356 D4 0.00826 -0.00001 -0.00035 0.00024 -0.00011 0.00815 D5 0.27810 0.00002 0.00065 -0.00018 0.00048 0.27857 D6 -1.84762 0.00002 0.00046 0.00013 0.00059 -1.84703 D7 2.41884 0.00003 0.00052 0.00001 0.00053 2.41937 D8 -2.87668 -0.00005 -0.00171 -0.00195 -0.00366 -2.88034 D9 1.28079 -0.00005 -0.00190 -0.00165 -0.00354 1.27725 D10 -0.73594 -0.00005 -0.00184 -0.00177 -0.00361 -0.73954 D11 0.27960 -0.00004 -0.00042 -0.00108 -0.00150 0.27810 D12 2.42034 -0.00004 -0.00056 -0.00090 -0.00146 2.41888 D13 -1.84602 -0.00006 -0.00068 -0.00084 -0.00152 -1.84754 D14 -2.88200 0.00005 0.00208 0.00124 0.00332 -2.87868 D15 -0.74126 0.00004 0.00194 0.00142 0.00336 -0.73790 D16 1.27556 0.00003 0.00182 0.00148 0.00330 1.27887 D17 -0.77240 0.00003 0.00053 0.00071 0.00123 -0.77116 D18 1.34147 0.00002 0.00035 0.00081 0.00116 1.34263 D19 -2.90675 0.00002 0.00007 0.00117 0.00124 -2.90551 D20 -2.91635 0.00001 0.00081 0.00020 0.00101 -2.91534 D21 -0.80249 0.00000 0.00063 0.00031 0.00094 -0.80155 D22 1.23248 0.00000 0.00036 0.00066 0.00102 1.23350 D23 1.34134 0.00000 0.00085 0.00018 0.00103 1.34237 D24 -2.82798 -0.00001 0.00067 0.00029 0.00096 -2.82702 D25 -0.79302 -0.00001 0.00040 0.00064 0.00104 -0.79197 D26 1.03483 0.00000 -0.00013 -0.00012 -0.00025 1.03458 D27 -3.11566 -0.00001 0.00012 -0.00079 -0.00068 -3.11633 D28 -1.07827 0.00000 0.00001 -0.00055 -0.00054 -1.07881 D29 -1.07847 0.00001 0.00015 -0.00043 -0.00028 -1.07875 D30 1.05423 0.00001 0.00040 -0.00110 -0.00070 1.05353 D31 3.09162 0.00001 0.00030 -0.00087 -0.00057 3.09105 D32 -3.11598 0.00001 0.00034 -0.00060 -0.00026 -3.11624 D33 -0.98328 0.00001 0.00059 -0.00128 -0.00068 -0.98396 D34 1.05411 0.00002 0.00049 -0.00104 -0.00055 1.05356 D35 -0.77102 -0.00002 -0.00046 -0.00012 -0.00058 -0.77160 D36 1.34266 -0.00001 -0.00010 -0.00062 -0.00072 1.34195 D37 -2.91510 -0.00001 -0.00009 -0.00056 -0.00065 -2.91575 D38 -2.90573 0.00000 -0.00066 0.00055 -0.00011 -2.90584 D39 -0.79205 0.00000 -0.00030 0.00006 -0.00024 -0.79229 D40 1.23337 0.00001 -0.00029 0.00012 -0.00017 1.23320 D41 1.34259 0.00000 -0.00046 0.00014 -0.00032 1.34227 D42 -2.82691 0.00000 -0.00010 -0.00036 -0.00045 -2.82736 D43 -0.80149 0.00000 -0.00009 -0.00030 -0.00038 -0.80187 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002732 0.001800 NO RMS Displacement 0.000810 0.001200 YES Predicted change in Energy=-1.246470D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342253 -3.280064 0.253084 2 6 0 -1.125271 -3.024017 -0.237429 3 6 0 -0.379067 -1.749144 0.027515 4 6 0 -0.966072 -0.957550 1.207064 5 6 0 -2.498100 -0.915944 1.129740 6 6 0 -3.086598 -2.335705 1.151098 7 1 0 0.689921 -1.967837 0.219725 8 1 0 -0.654899 -1.427162 2.159976 9 1 0 -0.555435 0.068003 1.217245 10 1 0 -2.907531 -0.323176 1.967279 11 1 0 -2.809322 -0.399660 0.201300 12 1 0 -3.062377 -2.737703 2.185944 13 1 0 -4.155830 -2.301111 0.862918 14 1 0 -0.402683 -1.127245 -0.892146 15 1 0 -2.861239 -4.212081 0.036709 16 1 0 -0.606764 -3.733906 -0.879324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336866 0.000000 3 C 2.499739 1.500772 0.000000 4 C 2.863219 2.526300 1.537053 0.000000 5 C 2.526238 2.863177 2.529708 1.534542 0.000000 6 C 1.500764 2.499717 2.989517 2.529639 1.537045 7 H 3.304108 2.149285 1.107929 2.176656 3.478230 8 H 3.149071 2.918689 2.174200 1.106980 2.172584 9 H 3.915594 3.464300 2.179125 1.104755 2.179394 10 H 3.464274 3.915576 3.491304 2.179362 1.104754 11 H 2.918487 3.148930 2.785219 2.172642 1.106982 12 H 2.132764 3.115621 3.582766 2.919185 2.180087 13 H 2.149258 3.304186 3.907237 3.478239 2.176683 14 H 3.115785 2.132728 1.110447 2.180112 2.919494 15 H 1.088494 2.121375 3.496758 3.943774 3.491576 16 H 2.121377 1.088495 2.193965 3.491457 3.943906 6 7 8 9 10 6 C 0.000000 7 H 3.907029 0.000000 8 H 2.785040 2.421868 0.000000 9 H 3.491271 2.586619 1.770353 0.000000 10 H 2.179104 4.324410 2.516003 2.499586 0.000000 11 H 2.174228 3.834608 3.087671 2.516120 1.770361 12 H 1.110449 4.305630 2.741194 3.885243 2.429348 13 H 1.107927 4.899599 3.834406 4.324476 2.586521 14 H 3.583102 1.771054 3.077176 2.429297 3.885500 15 H 2.193954 4.204861 4.139079 5.002950 4.341984 16 H 3.496735 2.451184 3.815853 4.341975 5.002975 11 12 13 14 15 11 H 0.000000 12 H 3.077222 0.000000 13 H 2.422052 1.771060 0.000000 14 H 2.741700 4.375179 4.306312 0.000000 15 H 3.816325 2.614088 2.451611 4.052589 0.000000 16 H 4.139590 4.051953 4.205256 2.614669 2.480004 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 0.666875 1.307153 0.043541 2 6 0 -0.667124 1.307009 -0.043956 3 6 0 -1.490399 0.054179 -0.114327 4 6 0 -0.700916 -1.193890 0.311784 5 6 0 0.701207 -1.193732 -0.311809 6 6 0 1.490353 0.054495 0.114435 7 1 0 -2.394432 0.157936 0.517707 8 1 0 -0.616643 -1.220234 1.415237 9 1 0 -1.249397 -2.107408 0.019997 10 1 0 1.249869 -2.107123 -0.019974 11 1 0 0.617024 -1.220088 -1.415271 12 1 0 1.857692 -0.069546 1.154999 13 1 0 2.394610 0.158350 -0.517256 14 1 0 -1.858130 -0.070022 -1.154732 15 1 0 1.236809 2.233558 0.085572 16 1 0 -1.237372 2.233298 -0.084278 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7113122 4.5419059 2.5447968 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 146.4444739132 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\em2015\Desktop\computational\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000007 -0.000225 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) = -0.618486542908E-02 A.U. after 9 cycles NFock= 8 Conv=0.40D-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 -0.000054586 -0.000090804 0.000090138 2 6 0.000118910 -0.000035255 -0.000007273 3 6 0.000051890 0.000004156 -0.000020944 4 6 0.000018690 0.000063111 0.000015154 5 6 -0.000017720 0.000053750 0.000046485 6 6 -0.000083661 0.000013020 -0.000037158 7 1 -0.000019169 0.000001341 -0.000012526 8 1 0.000022754 -0.000026335 0.000014885 9 1 0.000004066 0.000013682 0.000026892 10 1 -0.000006997 0.000034144 -0.000004406 11 1 -0.000018271 -0.000006610 -0.000028458 12 1 -0.000012449 -0.000025039 0.000020122 13 1 0.000015103 -0.000003589 0.000011202 14 1 0.000014973 0.000011691 -0.000030131 15 1 -0.000003595 -0.000004609 -0.000041449 16 1 -0.000029939 -0.000002653 -0.000042532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118910 RMS 0.000037915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114054 RMS 0.000025534 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 5 6 7 8 9 10 11 DE= -7.50D-07 DEPred=-1.25D-06 R= 6.02D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-02 DXNew= 3.7673D+00 3.5690D-02 Trust test= 6.02D-01 RLast= 1.19D-02 DXMaxT set to 2.24D+00 ITU= 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00287 0.00633 0.00764 0.01661 0.01723 Eigenvalues --- 0.03018 0.03519 0.04233 0.04430 0.05042 Eigenvalues --- 0.05374 0.05859 0.05999 0.07554 0.08164 Eigenvalues --- 0.08166 0.09417 0.09568 0.09732 0.11592 Eigenvalues --- 0.12268 0.14612 0.15998 0.18307 0.18683 Eigenvalues --- 0.21977 0.26676 0.28987 0.29191 0.30028 Eigenvalues --- 0.30837 0.31180 0.31322 0.31386 0.31395 Eigenvalues --- 0.31470 0.31475 0.31860 0.36723 0.37230 Eigenvalues --- 0.41378 0.71144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.16199542D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.64619 0.22809 0.10410 0.00691 0.01472 Iteration 1 RMS(Cart)= 0.00050342 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52631 0.00011 0.00019 -0.00001 0.00018 2.52649 R2 2.83603 0.00006 0.00009 0.00005 0.00015 2.83618 R3 2.05696 0.00001 -0.00001 0.00003 0.00002 2.05698 R4 2.83605 0.00006 0.00008 0.00005 0.00013 2.83618 R5 2.05696 0.00001 -0.00001 0.00003 0.00002 2.05698 R6 2.90461 0.00009 0.00013 0.00008 0.00021 2.90482 R7 2.09368 -0.00002 0.00008 -0.00015 -0.00007 2.09361 R8 2.09844 0.00003 -0.00018 0.00022 0.00005 2.09849 R9 2.89986 0.00008 0.00008 0.00006 0.00014 2.90001 R10 2.09189 0.00003 0.00015 -0.00003 0.00012 2.09201 R11 2.08769 0.00001 -0.00016 0.00014 -0.00002 2.08766 R12 2.90459 0.00009 0.00015 0.00008 0.00023 2.90482 R13 2.08768 0.00002 -0.00015 0.00014 -0.00002 2.08766 R14 2.09189 0.00003 0.00015 -0.00003 0.00012 2.09201 R15 2.09844 0.00003 -0.00018 0.00022 0.00004 2.09849 R16 2.09368 -0.00002 0.00008 -0.00015 -0.00007 2.09361 A1 2.15380 0.00000 0.00001 0.00003 0.00004 2.15384 A2 2.12362 -0.00002 -0.00008 -0.00010 -0.00018 2.12344 A3 2.00563 0.00002 0.00008 0.00007 0.00015 2.00579 A4 2.15382 0.00000 -0.00001 0.00003 0.00002 2.15384 A5 2.12363 -0.00002 -0.00008 -0.00010 -0.00018 2.12344 A6 2.00564 0.00002 0.00007 0.00007 0.00015 2.00579 A7 1.96392 0.00000 -0.00018 0.00000 -0.00018 1.96374 A8 1.92057 -0.00001 -0.00014 0.00009 -0.00005 1.92052 A9 1.89543 0.00000 0.00021 -0.00012 0.00009 1.89552 A10 1.91453 0.00001 0.00006 0.00000 0.00006 1.91459 A11 1.91666 0.00000 0.00008 0.00009 0.00017 1.91683 A12 1.84912 -0.00001 -0.00002 -0.00006 -0.00008 1.84904 A13 1.93539 0.00000 -0.00022 0.00003 -0.00019 1.93520 A14 1.91216 -0.00001 -0.00020 -0.00007 -0.00027 1.91188 A15 1.92112 0.00001 0.00027 0.00006 0.00033 1.92145 A16 1.91295 0.00001 0.00006 -0.00001 0.00005 1.91300 A17 1.92451 0.00000 0.00019 -0.00004 0.00015 1.92466 A18 1.85604 0.00000 -0.00010 0.00003 -0.00007 1.85598 A19 1.93532 0.00001 -0.00015 0.00003 -0.00012 1.93520 A20 1.92447 0.00000 0.00023 -0.00003 0.00019 1.92466 A21 1.91303 0.00000 -0.00001 -0.00002 -0.00003 1.91300 A22 1.92111 0.00001 0.00028 0.00006 0.00035 1.92145 A23 1.91220 -0.00002 -0.00024 -0.00008 -0.00032 1.91188 A24 1.85606 0.00000 -0.00011 0.00003 -0.00008 1.85598 A25 1.96387 0.00000 -0.00013 0.00000 -0.00013 1.96374 A26 1.89549 -0.00001 0.00016 -0.00012 0.00004 1.89552 A27 1.92055 0.00000 -0.00011 0.00009 -0.00002 1.92052 A28 1.91664 0.00001 0.00011 0.00009 0.00019 1.91683 A29 1.91458 0.00000 0.00001 0.00000 0.00001 1.91459 A30 1.84913 -0.00001 -0.00003 -0.00006 -0.00009 1.84904 D1 -0.02649 0.00000 0.00032 0.00034 0.00067 -0.02582 D2 3.13129 0.00003 0.00118 0.00036 0.00154 3.13283 D3 3.13356 -0.00003 -0.00092 0.00022 -0.00070 3.13286 D4 0.00815 0.00000 -0.00007 0.00024 0.00017 0.00832 D5 0.27857 -0.00001 -0.00028 -0.00028 -0.00056 0.27801 D6 -1.84703 -0.00002 -0.00044 -0.00031 -0.00075 -1.84778 D7 2.41937 -0.00001 -0.00043 -0.00021 -0.00065 2.41872 D8 -2.88034 0.00001 0.00089 -0.00017 0.00072 -2.87961 D9 1.27725 0.00000 0.00073 -0.00020 0.00053 1.27778 D10 -0.73954 0.00002 0.00074 -0.00010 0.00063 -0.73891 D11 0.27810 0.00001 0.00016 -0.00025 -0.00009 0.27800 D12 2.41888 0.00001 0.00001 -0.00019 -0.00018 2.41871 D13 -1.84754 0.00000 0.00003 -0.00028 -0.00025 -1.84779 D14 -2.87868 -0.00002 -0.00064 -0.00027 -0.00091 -2.87960 D15 -0.73790 -0.00001 -0.00079 -0.00020 -0.00100 -0.73889 D16 1.27887 -0.00002 -0.00077 -0.00030 -0.00107 1.27780 D17 -0.77116 0.00000 -0.00066 0.00012 -0.00054 -0.77170 D18 1.34263 0.00000 -0.00085 0.00007 -0.00078 1.34185 D19 -2.90551 0.00000 -0.00093 0.00010 -0.00083 -2.90633 D20 -2.91534 0.00000 -0.00040 0.00000 -0.00039 -2.91574 D21 -0.80155 0.00000 -0.00059 -0.00005 -0.00063 -0.80218 D22 1.23350 0.00000 -0.00067 -0.00001 -0.00068 1.23281 D23 1.34237 0.00000 -0.00045 0.00003 -0.00042 1.34195 D24 -2.82702 0.00001 -0.00065 -0.00002 -0.00067 -2.82768 D25 -0.79197 0.00000 -0.00073 0.00001 -0.00071 -0.79269 D26 1.03458 -0.00001 0.00075 -0.00007 0.00068 1.03526 D27 -3.11633 0.00001 0.00116 0.00000 0.00117 -3.11517 D28 -1.07881 0.00001 0.00116 0.00001 0.00117 -1.07764 D29 -1.07875 0.00000 0.00110 0.00001 0.00111 -1.07764 D30 1.05353 0.00002 0.00151 0.00009 0.00160 1.05512 D31 3.09105 0.00001 0.00150 0.00010 0.00160 3.09265 D32 -3.11624 0.00000 0.00107 0.00000 0.00107 -3.11516 D33 -0.98396 0.00002 0.00148 0.00008 0.00156 -0.98240 D34 1.05356 0.00002 0.00148 0.00009 0.00156 1.05512 D35 -0.77160 0.00001 -0.00025 0.00014 -0.00011 -0.77171 D36 1.34195 0.00001 -0.00006 0.00005 -0.00001 1.34194 D37 -2.91575 0.00000 -0.00003 0.00003 0.00000 -2.91575 D38 -2.90584 0.00000 -0.00063 0.00012 -0.00051 -2.90634 D39 -0.79229 0.00000 -0.00044 0.00003 -0.00041 -0.79269 D40 1.23320 -0.00001 -0.00041 0.00001 -0.00040 1.23280 D41 1.34227 0.00001 -0.00052 0.00009 -0.00043 1.34185 D42 -2.82736 0.00000 -0.00033 0.00000 -0.00033 -2.82769 D43 -0.80187 0.00000 -0.00029 -0.00003 -0.00032 -0.80219 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001954 0.001800 NO RMS Displacement 0.000503 0.001200 YES Predicted change in Energy=-2.108248D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342012 -3.280288 0.253681 2 6 0 -1.125167 -3.023995 -0.237302 3 6 0 -0.379017 -1.748965 0.027430 4 6 0 -0.966010 -0.957587 1.207277 5 6 0 -2.498094 -0.915855 1.129622 6 6 0 -3.086618 -2.335730 1.151398 7 1 0 0.689995 -1.967569 0.219392 8 1 0 -0.655012 -1.427932 2.159958 9 1 0 -0.555179 0.067867 1.218279 10 1 0 -2.907802 -0.322356 1.966494 11 1 0 -2.809062 -0.400299 0.200619 12 1 0 -3.062677 -2.737533 2.186351 13 1 0 -4.155760 -2.301277 0.863003 14 1 0 -0.402796 -1.127056 -0.892250 15 1 0 -2.861048 -4.212175 0.036814 16 1 0 -0.607262 -3.733551 -0.880068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336960 0.000000 3 C 2.499898 1.500841 0.000000 4 C 2.863157 2.526299 1.537166 0.000000 5 C 2.526297 2.863156 2.529700 1.534618 0.000000 6 C 1.500841 2.499897 2.989765 2.529699 1.537166 7 H 3.304161 2.149283 1.107892 2.176772 3.478294 8 H 3.148187 2.918102 2.174146 1.107043 2.172732 9 H 3.915784 3.464566 2.179457 1.104744 2.179561 10 H 3.464565 3.915784 3.491409 2.179561 1.104743 11 H 2.918097 3.148184 2.784603 2.172733 1.107043 12 H 2.132875 3.116104 3.583328 2.919385 2.180354 13 H 2.149283 3.304162 3.907303 3.478294 2.176772 14 H 3.116108 2.132875 1.110471 2.180354 2.919391 15 H 1.088505 2.121366 3.496851 3.943793 3.491660 16 H 2.121366 1.088505 2.194136 3.491660 3.943794 6 7 8 9 10 6 C 0.000000 7 H 3.907299 0.000000 8 H 2.784600 2.421993 0.000000 9 H 3.491408 2.586742 1.770350 0.000000 10 H 2.179456 4.324724 2.516901 2.499387 0.000000 11 H 2.174146 3.834069 3.087875 2.516903 1.770350 12 H 1.110472 4.306312 2.740913 3.885226 2.430103 13 H 1.107892 4.899688 3.834066 4.324725 2.586739 14 H 3.583335 1.770988 3.077354 2.430102 3.885231 15 H 2.194135 4.204937 4.138399 5.003164 4.342413 16 H 3.496851 2.451608 3.815746 4.342413 5.003165 11 12 13 14 15 11 H 0.000000 12 H 3.077355 0.000000 13 H 2.421996 1.770988 0.000000 14 H 2.740922 4.375659 4.306326 0.000000 15 H 3.815748 2.614524 2.451612 4.052669 0.000000 16 H 4.138403 4.052659 4.204943 2.614531 2.479779 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 0.667035 1.307055 0.043945 2 6 0 -0.667034 1.307055 -0.043951 3 6 0 -1.490499 0.054272 -0.114409 4 6 0 -0.700991 -1.193804 0.312047 5 6 0 0.700992 -1.193804 -0.312048 6 6 0 1.490498 0.054271 0.114412 7 1 0 -2.394565 0.158209 0.517481 8 1 0 -0.616389 -1.219323 1.415558 9 1 0 -1.249514 -2.107574 0.021175 10 1 0 1.249514 -2.107574 -0.021178 11 1 0 0.616391 -1.219320 -1.415559 12 1 0 1.858202 -0.069961 1.154848 13 1 0 2.394570 0.158207 -0.517471 14 1 0 -1.858211 -0.069961 -1.154842 15 1 0 1.236948 2.233514 0.085368 16 1 0 -1.236947 2.233514 -0.085354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111621 4.5413373 2.5447338 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 146.4414148428 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\em2015\Desktop\computational\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000032 0.000055 Ang= -0.01 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) = -0.618508347870E-02 A.U. after 8 cycles NFock= 7 Conv=0.70D-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 -0.000001429 0.000001554 0.000001482 2 6 0.000002390 0.000001352 0.000001900 3 6 0.000004381 -0.000003477 0.000015331 4 6 -0.000000162 0.000002757 -0.000003826 5 6 0.000000203 -0.000001374 0.000004418 6 6 -0.000004860 0.000010908 -0.000012128 7 1 -0.000007226 0.000002522 -0.000002207 8 1 0.000003177 -0.000003567 -0.000001124 9 1 -0.000002828 -0.000002167 0.000000155 10 1 0.000002769 -0.000001029 -0.000001795 11 1 -0.000003084 -0.000002995 -0.000002293 12 1 -0.000001462 -0.000002106 0.000004897 13 1 0.000007071 -0.000000267 0.000003340 14 1 0.000001495 0.000002941 -0.000004484 15 1 0.000004310 -0.000003188 -0.000000693 16 1 -0.000004745 -0.000001864 -0.000002972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015331 RMS 0.000004426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007852 RMS 0.000002281 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 5 6 7 8 9 10 11 12 DE= -2.18D-07 DEPred=-2.11D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.50D-03 DXMaxT set to 2.24D+00 ITU= 0 1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00327 0.00633 0.00741 0.01663 0.01721 Eigenvalues --- 0.03004 0.03516 0.04234 0.04433 0.05043 Eigenvalues --- 0.05360 0.05859 0.06000 0.07498 0.08164 Eigenvalues --- 0.08166 0.09417 0.09553 0.09729 0.11468 Eigenvalues --- 0.12267 0.14316 0.15998 0.18304 0.18681 Eigenvalues --- 0.21977 0.25709 0.28945 0.29191 0.30062 Eigenvalues --- 0.30837 0.30975 0.31337 0.31386 0.31395 Eigenvalues --- 0.31470 0.31475 0.31991 0.36742 0.37230 Eigenvalues --- 0.43489 0.72183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07684 -0.04499 -0.01940 -0.01939 0.00693 Iteration 1 RMS(Cart)= 0.00004647 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52649 0.00000 0.00000 0.00000 0.00000 2.52649 R2 2.83618 0.00000 -0.00001 0.00001 0.00000 2.83618 R3 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R4 2.83618 0.00000 -0.00001 0.00001 0.00000 2.83618 R5 2.05698 0.00000 0.00000 0.00000 0.00000 2.05698 R6 2.90482 -0.00001 0.00000 -0.00002 -0.00002 2.90480 R7 2.09361 -0.00001 -0.00002 -0.00001 -0.00003 2.09359 R8 2.09849 0.00001 0.00001 0.00001 0.00002 2.09851 R9 2.90001 0.00000 -0.00001 0.00001 0.00000 2.90000 R10 2.09201 0.00000 0.00000 0.00000 0.00001 2.09202 R11 2.08766 0.00000 0.00000 -0.00001 -0.00001 2.08765 R12 2.90482 -0.00001 0.00000 -0.00002 -0.00002 2.90480 R13 2.08766 0.00000 0.00000 -0.00001 -0.00001 2.08765 R14 2.09201 0.00000 0.00000 0.00000 0.00001 2.09202 R15 2.09849 0.00001 0.00001 0.00001 0.00002 2.09851 R16 2.09361 -0.00001 -0.00002 -0.00001 -0.00003 2.09359 A1 2.15384 0.00000 0.00000 0.00000 0.00000 2.15384 A2 2.12344 0.00000 -0.00002 -0.00002 -0.00004 2.12341 A3 2.00579 0.00001 0.00001 0.00002 0.00003 2.00582 A4 2.15384 0.00000 0.00000 0.00000 0.00000 2.15384 A5 2.12344 0.00000 -0.00002 -0.00002 -0.00004 2.12341 A6 2.00579 0.00000 0.00001 0.00002 0.00003 2.00582 A7 1.96374 0.00000 -0.00002 0.00000 -0.00001 1.96373 A8 1.92052 0.00000 0.00000 0.00001 0.00001 1.92053 A9 1.89552 0.00000 0.00000 0.00000 0.00001 1.89553 A10 1.91459 0.00000 0.00000 0.00001 0.00000 1.91459 A11 1.91683 0.00000 0.00002 -0.00001 0.00001 1.91684 A12 1.84904 0.00000 0.00000 -0.00001 -0.00002 1.84902 A13 1.93520 0.00000 -0.00001 0.00001 0.00000 1.93521 A14 1.91188 0.00000 -0.00002 -0.00002 -0.00005 1.91184 A15 1.92145 0.00000 0.00003 -0.00001 0.00002 1.92147 A16 1.91300 0.00000 0.00000 0.00002 0.00002 1.91302 A17 1.92466 0.00000 0.00000 -0.00001 -0.00001 1.92465 A18 1.85598 0.00000 0.00000 0.00001 0.00001 1.85599 A19 1.93520 0.00000 -0.00001 0.00001 0.00000 1.93521 A20 1.92466 0.00000 0.00001 -0.00001 -0.00001 1.92465 A21 1.91300 0.00000 0.00000 0.00002 0.00002 1.91302 A22 1.92145 0.00000 0.00003 -0.00001 0.00002 1.92147 A23 1.91188 0.00000 -0.00002 -0.00002 -0.00005 1.91184 A24 1.85598 0.00000 0.00000 0.00001 0.00001 1.85599 A25 1.96374 0.00000 -0.00001 0.00000 -0.00001 1.96373 A26 1.89552 0.00000 0.00000 0.00000 0.00001 1.89553 A27 1.92052 0.00000 0.00000 0.00001 0.00001 1.92053 A28 1.91683 0.00000 0.00002 -0.00001 0.00001 1.91684 A29 1.91459 0.00000 0.00000 0.00001 0.00000 1.91459 A30 1.84904 0.00000 0.00000 -0.00001 -0.00002 1.84902 D1 -0.02582 0.00000 0.00012 0.00000 0.00011 -0.02570 D2 3.13283 0.00000 0.00008 0.00006 0.00014 3.13297 D3 3.13286 0.00000 0.00005 0.00006 0.00011 3.13297 D4 0.00832 0.00000 0.00002 0.00012 0.00014 0.00846 D5 0.27801 0.00000 -0.00007 -0.00001 -0.00008 0.27793 D6 -1.84778 0.00000 -0.00009 0.00000 -0.00009 -1.84787 D7 2.41872 0.00000 -0.00009 0.00001 -0.00008 2.41864 D8 -2.87961 0.00000 -0.00001 -0.00007 -0.00008 -2.87969 D9 1.27778 0.00000 -0.00003 -0.00006 -0.00009 1.27769 D10 -0.73891 0.00000 -0.00003 -0.00005 -0.00008 -0.73898 D11 0.27800 0.00000 -0.00007 -0.00001 -0.00007 0.27793 D12 2.41871 0.00000 -0.00008 0.00001 -0.00007 2.41864 D13 -1.84779 0.00000 -0.00008 0.00000 -0.00008 -1.84787 D14 -2.87960 0.00000 -0.00003 -0.00007 -0.00010 -2.87970 D15 -0.73889 0.00000 -0.00005 -0.00005 -0.00010 -0.73899 D16 1.27780 0.00000 -0.00005 -0.00006 -0.00011 1.27769 D17 -0.77170 0.00000 -0.00002 0.00003 0.00001 -0.77169 D18 1.34185 0.00000 -0.00004 0.00005 0.00001 1.34186 D19 -2.90633 0.00000 -0.00004 0.00004 0.00000 -2.90633 D20 -2.91574 0.00000 0.00000 0.00001 0.00000 -2.91573 D21 -0.80218 0.00000 -0.00003 0.00003 0.00000 -0.80218 D22 1.23281 0.00000 -0.00002 0.00002 0.00000 1.23281 D23 1.34195 0.00000 -0.00001 0.00003 0.00002 1.34196 D24 -2.82768 0.00000 -0.00003 0.00005 0.00002 -2.82767 D25 -0.79269 0.00000 -0.00003 0.00004 0.00001 -0.79267 D26 1.03526 0.00000 0.00006 -0.00003 0.00003 1.03528 D27 -3.11517 0.00000 0.00009 -0.00004 0.00005 -3.11512 D28 -1.07764 0.00000 0.00010 -0.00003 0.00007 -1.07757 D29 -1.07764 0.00000 0.00010 -0.00003 0.00007 -1.07757 D30 1.05512 0.00000 0.00013 -0.00004 0.00009 1.05522 D31 3.09265 0.00000 0.00014 -0.00002 0.00011 3.09276 D32 -3.11516 0.00000 0.00009 -0.00004 0.00005 -3.11512 D33 -0.98240 0.00000 0.00012 -0.00005 0.00007 -0.98233 D34 1.05512 0.00000 0.00013 -0.00004 0.00009 1.05522 D35 -0.77171 0.00000 -0.00001 0.00003 0.00001 -0.77169 D36 1.34194 0.00000 -0.00001 0.00003 0.00002 1.34196 D37 -2.91575 0.00000 0.00000 0.00001 0.00001 -2.91574 D38 -2.90634 0.00000 -0.00003 0.00004 0.00001 -2.90633 D39 -0.79269 0.00000 -0.00002 0.00004 0.00002 -0.79268 D40 1.23280 0.00000 -0.00002 0.00002 0.00001 1.23281 D41 1.34185 0.00000 -0.00004 0.00005 0.00001 1.34186 D42 -2.82769 0.00000 -0.00003 0.00005 0.00002 -2.82767 D43 -0.80219 0.00000 -0.00002 0.00003 0.00001 -0.80218 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000171 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-2.075007D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.337 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5008 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0885 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5008 -DE/DX = 0.0 ! ! R5 R(2,16) 1.0885 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5372 -DE/DX = 0.0 ! ! R7 R(3,7) 1.1079 -DE/DX = 0.0 ! ! R8 R(3,14) 1.1105 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5346 -DE/DX = 0.0 ! ! R10 R(4,8) 1.107 -DE/DX = 0.0 ! ! R11 R(4,9) 1.1047 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5372 -DE/DX = 0.0 ! ! R13 R(5,10) 1.1047 -DE/DX = 0.0 ! ! R14 R(5,11) 1.107 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1105 -DE/DX = 0.0 ! ! R16 R(6,13) 1.1079 -DE/DX = 0.0 ! ! A1 A(2,1,6) 123.406 -DE/DX = 0.0 ! ! A2 A(2,1,15) 121.6644 -DE/DX = 0.0 ! ! A3 A(6,1,15) 114.9231 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.406 -DE/DX = 0.0 ! ! A5 A(1,2,16) 121.6644 -DE/DX = 0.0 ! ! A6 A(3,2,16) 114.9231 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.5141 -DE/DX = 0.0 ! ! A8 A(2,3,7) 110.0379 -DE/DX = 0.0 ! ! A9 A(2,3,14) 108.6055 -DE/DX = 0.0 ! ! A10 A(4,3,7) 109.6978 -DE/DX = 0.0 ! ! A11 A(4,3,14) 109.8264 -DE/DX = 0.0 ! ! A12 A(7,3,14) 105.942 -DE/DX = 0.0 ! ! A13 A(3,4,5) 110.8791 -DE/DX = 0.0 ! ! A14 A(3,4,8) 109.5429 -DE/DX = 0.0 ! ! A15 A(3,4,9) 110.0911 -DE/DX = 0.0 ! ! A16 A(5,4,8) 109.6068 -DE/DX = 0.0 ! ! A17 A(5,4,9) 110.2751 -DE/DX = 0.0 ! ! A18 A(8,4,9) 106.3397 -DE/DX = 0.0 ! ! A19 A(4,5,6) 110.879 -DE/DX = 0.0 ! ! A20 A(4,5,10) 110.275 -DE/DX = 0.0 ! ! A21 A(4,5,11) 109.6069 -DE/DX = 0.0 ! ! A22 A(6,5,10) 110.0911 -DE/DX = 0.0 ! ! A23 A(6,5,11) 109.5429 -DE/DX = 0.0 ! ! A24 A(10,5,11) 106.3397 -DE/DX = 0.0 ! ! A25 A(1,6,5) 112.514 -DE/DX = 0.0 ! ! A26 A(1,6,12) 108.6055 -DE/DX = 0.0 ! ! A27 A(1,6,13) 110.0379 -DE/DX = 0.0 ! ! A28 A(5,6,12) 109.8264 -DE/DX = 0.0 ! ! A29 A(5,6,13) 109.6979 -DE/DX = 0.0 ! ! A30 A(12,6,13) 105.942 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.4793 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) 179.498 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 179.4996 -DE/DX = 0.0 ! ! D4 D(15,1,2,16) 0.4769 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 15.929 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -105.8698 -DE/DX = 0.0 ! ! D7 D(2,1,6,13) 138.5823 -DE/DX = 0.0 ! ! D8 D(15,1,6,5) -164.9897 -DE/DX = 0.0 ! ! D9 D(15,1,6,12) 73.2114 -DE/DX = 0.0 ! ! D10 D(15,1,6,13) -42.3364 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 15.9285 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 138.5818 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -105.8704 -DE/DX = 0.0 ! ! D14 D(16,2,3,4) -164.9887 -DE/DX = 0.0 ! ! D15 D(16,2,3,7) -42.3354 -DE/DX = 0.0 ! ! D16 D(16,2,3,14) 73.2124 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -44.2151 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) 76.8826 -DE/DX = 0.0 ! ! D19 D(2,3,4,9) -166.5207 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) -167.0595 -DE/DX = 0.0 ! ! D21 D(7,3,4,8) -45.9618 -DE/DX = 0.0 ! ! D22 D(7,3,4,9) 70.6349 -DE/DX = 0.0 ! ! D23 D(14,3,4,5) 76.888 -DE/DX = 0.0 ! ! D24 D(14,3,4,8) -162.0143 -DE/DX = 0.0 ! ! D25 D(14,3,4,9) -45.4176 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 59.3158 -DE/DX = 0.0 ! ! D27 D(3,4,5,10) -178.4858 -DE/DX = 0.0 ! ! D28 D(3,4,5,11) -61.7442 -DE/DX = 0.0 ! ! D29 D(8,4,5,6) -61.7442 -DE/DX = 0.0 ! ! D30 D(8,4,5,10) 60.4542 -DE/DX = 0.0 ! ! D31 D(8,4,5,11) 177.1958 -DE/DX = 0.0 ! ! D32 D(9,4,5,6) -178.4858 -DE/DX = 0.0 ! ! D33 D(9,4,5,10) -56.2874 -DE/DX = 0.0 ! ! D34 D(9,4,5,11) 60.4542 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -44.2156 -DE/DX = 0.0 ! ! D36 D(4,5,6,12) 76.8875 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) -167.06 -DE/DX = 0.0 ! ! D38 D(10,5,6,1) -166.5211 -DE/DX = 0.0 ! ! D39 D(10,5,6,12) -45.418 -DE/DX = 0.0 ! ! D40 D(10,5,6,13) 70.6345 -DE/DX = 0.0 ! ! D41 D(11,5,6,1) 76.8822 -DE/DX = 0.0 ! ! D42 D(11,5,6,12) -162.0147 -DE/DX = 0.0 ! ! D43 D(11,5,6,13) -45.9622 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342012 -3.280288 0.253681 2 6 0 -1.125167 -3.023995 -0.237302 3 6 0 -0.379017 -1.748965 0.027430 4 6 0 -0.966010 -0.957587 1.207277 5 6 0 -2.498094 -0.915855 1.129622 6 6 0 -3.086618 -2.335730 1.151398 7 1 0 0.689995 -1.967569 0.219392 8 1 0 -0.655012 -1.427932 2.159958 9 1 0 -0.555179 0.067867 1.218279 10 1 0 -2.907802 -0.322356 1.966494 11 1 0 -2.809062 -0.400299 0.200619 12 1 0 -3.062677 -2.737533 2.186351 13 1 0 -4.155760 -2.301277 0.863003 14 1 0 -0.402796 -1.127056 -0.892250 15 1 0 -2.861048 -4.212175 0.036814 16 1 0 -0.607262 -3.733551 -0.880068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336960 0.000000 3 C 2.499898 1.500841 0.000000 4 C 2.863157 2.526299 1.537166 0.000000 5 C 2.526297 2.863156 2.529700 1.534618 0.000000 6 C 1.500841 2.499897 2.989765 2.529699 1.537166 7 H 3.304161 2.149283 1.107892 2.176772 3.478294 8 H 3.148187 2.918102 2.174146 1.107043 2.172732 9 H 3.915784 3.464566 2.179457 1.104744 2.179561 10 H 3.464565 3.915784 3.491409 2.179561 1.104743 11 H 2.918097 3.148184 2.784603 2.172733 1.107043 12 H 2.132875 3.116104 3.583328 2.919385 2.180354 13 H 2.149283 3.304162 3.907303 3.478294 2.176772 14 H 3.116108 2.132875 1.110471 2.180354 2.919391 15 H 1.088505 2.121366 3.496851 3.943793 3.491660 16 H 2.121366 1.088505 2.194136 3.491660 3.943794 6 7 8 9 10 6 C 0.000000 7 H 3.907299 0.000000 8 H 2.784600 2.421993 0.000000 9 H 3.491408 2.586742 1.770350 0.000000 10 H 2.179456 4.324724 2.516901 2.499387 0.000000 11 H 2.174146 3.834069 3.087875 2.516903 1.770350 12 H 1.110472 4.306312 2.740913 3.885226 2.430103 13 H 1.107892 4.899688 3.834066 4.324725 2.586739 14 H 3.583335 1.770988 3.077354 2.430102 3.885231 15 H 2.194135 4.204937 4.138399 5.003164 4.342413 16 H 3.496851 2.451608 3.815746 4.342413 5.003165 11 12 13 14 15 11 H 0.000000 12 H 3.077355 0.000000 13 H 2.421996 1.770988 0.000000 14 H 2.740922 4.375659 4.306326 0.000000 15 H 3.815748 2.614524 2.451612 4.052669 0.000000 16 H 4.138403 4.052659 4.204943 2.614531 2.479779 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 0.667035 1.307055 0.043945 2 6 0 -0.667034 1.307055 -0.043951 3 6 0 -1.490499 0.054272 -0.114409 4 6 0 -0.700991 -1.193804 0.312047 5 6 0 0.700992 -1.193804 -0.312048 6 6 0 1.490498 0.054271 0.114412 7 1 0 -2.394565 0.158209 0.517481 8 1 0 -0.616389 -1.219323 1.415558 9 1 0 -1.249514 -2.107574 0.021175 10 1 0 1.249514 -2.107574 -0.021178 11 1 0 0.616391 -1.219320 -1.415559 12 1 0 1.858202 -0.069961 1.154848 13 1 0 2.394570 0.158207 -0.517471 14 1 0 -1.858211 -0.069961 -1.154842 15 1 0 1.236948 2.233514 0.085368 16 1 0 -1.236947 2.233514 -0.085354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7111621 4.5413373 2.5447338 ********************************************************************** 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 -- -1.07418 -0.94992 -0.94372 -0.78955 -0.76556 Alpha occ. eigenvalues -- -0.64368 -0.61394 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47826 -0.47266 -0.41843 -0.41194 Alpha occ. eigenvalues -- -0.40129 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15170 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21340 0.21869 0.22411 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 4.156642 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156642 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.256193 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245265 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.245265 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.256193 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 0.867465 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867559 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877964 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877964 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867558 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860939 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 0.867465 0.000000 0.000000 0.000000 14 H 0.000000 0.860939 0.000000 0.000000 15 H 0.000000 0.000000 0.867973 0.000000 16 H 0.000000 0.000000 0.000000 0.867973 Mulliken charges: 1 1 C -0.156642 2 C -0.156642 3 C -0.256193 4 C -0.245265 5 C -0.245265 6 C -0.256193 7 H 0.132535 8 H 0.132441 9 H 0.122036 10 H 0.122036 11 H 0.132442 12 H 0.139061 13 H 0.132535 14 H 0.139061 15 H 0.132027 16 H 0.132027 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024615 2 C -0.024615 3 C 0.015403 4 C 0.009212 5 C 0.009213 6 C 0.015403 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.3719 Z= 0.0000 Tot= 0.3719 N-N= 1.464414148428D+02 E-N=-2.509577817967D+02 KE=-2.116772179414D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RPM6|ZDO|C6H10|EM2015|03-Nov-2017| 0||# opt pm6 geom=connectivity integral=grid=ultrafine||Title Card Req uired||0,1|C,-2.3420124755,-3.2802881842,0.2536810352|C,-1.1251668872, -3.0239953419,-0.2373017468|C,-0.3790173129,-1.7489648334,0.0274301791 |C,-0.9660103108,-0.957586562,1.2072773518|C,-2.4980936125,-0.91585501 69,1.1296217412|C,-3.0866176889,-2.3357295523,1.151398223|H,0.68999513 57,-1.967568805,0.219391573|H,-0.6550119502,-1.42793221,2.1599577784|H ,-0.5551788807,0.0678669926,1.2182791764|H,-2.907802377,-0.3223557631, 1.9664941887|H,-2.8090621256,-0.400299065,0.2006191891|H,-3.0626773811 ,-2.7375325566,2.1863514774|H,-4.1557600023,-2.3012771672,0.8630031198 |H,-0.4027958883,-1.1270560831,-0.8922496389|H,-2.8610476869,-4.212175 4115,0.0368138509|H,-0.6072621457,-3.7335511105,-0.8800679981||Version =EM64W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD=6.982e-009|RMSF=4.426e- 006|Dipole=0.0000936,0.1295964,0.0678806|PG=C01 [X(C6H10)]||@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 4 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 10:03:03 2017.