Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8176. 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 20-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Transition structures\Exercise_1_minimum_1.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.3737 -0.91774 0. C -1.8586 -0.91774 0. C -1.30667 0.49333 0. C -1.85633 1.29787 1.16066 C -3.37145 1.29853 1.16017 C -3.92425 -0.11209 1.15888 H -0.18807 0.45934 0.06271 H -1.48605 -1.46338 0.90656 H -1.4833 -1.4676 -0.90191 H -3.74639 -0.48472 -0.96539 H -3.7493 -1.97196 0.0635 H -1.48379 0.86303 2.12527 H -1.48031 2.35201 1.09867 H -3.74331 1.84513 0.25385 H -3.65825 -0.61781 2.12419 H -1.57528 0.99897 -0.96455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 estimate D2E/DX2 ! ! R2 R(1,6) 1.515 estimate D2E/DX2 ! ! R3 R(1,10) 1.1218 estimate D2E/DX2 ! ! R4 R(1,11) 1.1209 estimate D2E/DX2 ! ! R5 R(2,3) 1.5152 estimate D2E/DX2 ! ! R6 R(2,8) 1.1218 estimate D2E/DX2 ! ! R7 R(2,9) 1.121 estimate D2E/DX2 ! ! R8 R(3,4) 1.5154 estimate D2E/DX2 ! ! R9 R(3,7) 1.1209 estimate D2E/DX2 ! ! R10 R(3,16) 1.1217 estimate D2E/DX2 ! ! R11 R(4,5) 1.5151 estimate D2E/DX2 ! ! R12 R(4,12) 1.1218 estimate D2E/DX2 ! ! R13 R(4,13) 1.1209 estimate D2E/DX2 ! ! R14 R(5,6) 1.5151 estimate D2E/DX2 ! ! R15 R(5,14) 1.1218 estimate D2E/DX2 ! ! R16 R(6,15) 1.1218 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3094 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4042 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.5772 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4074 estimate D2E/DX2 ! ! A5 A(6,1,11) 109.5749 estimate D2E/DX2 ! ! A6 A(10,1,11) 107.4863 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3625 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.3968 estimate D2E/DX2 ! ! A9 A(1,2,9) 109.5595 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.3908 estimate D2E/DX2 ! ! A11 A(3,2,9) 109.5638 estimate D2E/DX2 ! ! A12 A(8,2,9) 107.4839 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.2413 estimate D2E/DX2 ! ! A14 A(2,3,7) 109.59 estimate D2E/DX2 ! ! A15 A(2,3,16) 109.4252 estimate D2E/DX2 ! ! A16 A(4,3,7) 109.586 estimate D2E/DX2 ! ! A17 A(4,3,16) 109.4158 estimate D2E/DX2 ! ! A18 A(7,3,16) 107.5042 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.2657 estimate D2E/DX2 ! ! A20 A(3,4,12) 109.4111 estimate D2E/DX2 ! ! A21 A(3,4,13) 109.5868 estimate D2E/DX2 ! ! A22 A(5,4,12) 109.4233 estimate D2E/DX2 ! ! A23 A(5,4,13) 109.5746 estimate D2E/DX2 ! ! A24 A(12,4,13) 107.5 estimate D2E/DX2 ! ! A25 A(4,5,6) 111.3744 estimate D2E/DX2 ! ! A26 A(4,5,14) 109.3871 estimate D2E/DX2 ! ! A27 A(6,5,14) 109.3914 estimate D2E/DX2 ! ! A28 A(1,6,5) 111.2962 estimate D2E/DX2 ! ! A29 A(1,6,15) 109.4108 estimate D2E/DX2 ! ! A30 A(5,6,15) 109.42 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.1928 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 65.8497 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -176.5618 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 65.8411 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -173.1163 estimate D2E/DX2 ! ! D6 D(10,1,2,9) -55.5279 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -176.5529 estimate D2E/DX2 ! ! D8 D(11,1,2,8) -55.5104 estimate D2E/DX2 ! ! D9 D(11,1,2,9) 62.0781 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 55.0823 estimate D2E/DX2 ! ! D11 D(2,1,6,15) -65.9633 estimate D2E/DX2 ! ! D12 D(10,1,6,5) -65.9498 estimate D2E/DX2 ! ! D13 D(10,1,6,15) 173.0046 estimate D2E/DX2 ! ! D14 D(11,1,6,5) 176.4437 estimate D2E/DX2 ! ! D15 D(11,1,6,15) 55.3981 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 55.2571 estimate D2E/DX2 ! ! D17 D(1,2,3,7) 176.5953 estimate D2E/DX2 ! ! D18 D(1,2,3,16) -65.7573 estimate D2E/DX2 ! ! D19 D(8,2,3,4) -65.7889 estimate D2E/DX2 ! ! D20 D(8,2,3,7) 55.5492 estimate D2E/DX2 ! ! D21 D(8,2,3,16) 173.1966 estimate D2E/DX2 ! ! D22 D(9,2,3,4) 176.6237 estimate D2E/DX2 ! ! D23 D(9,2,3,7) -62.0382 estimate D2E/DX2 ! ! D24 D(9,2,3,16) 55.6092 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -55.2366 estimate D2E/DX2 ! ! D26 D(2,3,4,12) 65.7936 estimate D2E/DX2 ! ! D27 D(2,3,4,13) -176.5742 estimate D2E/DX2 ! ! D28 D(7,3,4,5) -176.5771 estimate D2E/DX2 ! ! D29 D(7,3,4,12) -55.5468 estimate D2E/DX2 ! ! D30 D(7,3,4,13) 62.0853 estimate D2E/DX2 ! ! D31 D(16,3,4,5) 65.7833 estimate D2E/DX2 ! ! D32 D(16,3,4,12) -173.1864 estimate D2E/DX2 ! ! D33 D(16,3,4,13) -55.5543 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 55.2381 estimate D2E/DX2 ! ! D35 D(3,4,5,14) -65.8064 estimate D2E/DX2 ! ! D36 D(12,4,5,6) -65.785 estimate D2E/DX2 ! ! D37 D(12,4,5,14) 173.1705 estimate D2E/DX2 ! ! D38 D(13,4,5,6) 176.5828 estimate D2E/DX2 ! ! D39 D(13,4,5,14) 55.5383 estimate D2E/DX2 ! ! D40 D(4,5,6,1) -55.1527 estimate D2E/DX2 ! ! D41 D(4,5,6,15) 65.8876 estimate D2E/DX2 ! ! D42 D(14,5,6,1) 65.8893 estimate D2E/DX2 ! ! D43 D(14,5,6,15) -173.0704 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.373704 -0.917745 0.000000 2 6 0 -1.858598 -0.917745 0.000000 3 6 0 -1.306667 0.493333 0.000000 4 6 0 -1.856330 1.297870 1.160661 5 6 0 -3.371455 1.298531 1.160172 6 6 0 -3.924255 -0.112090 1.158876 7 1 0 -0.188068 0.459342 0.062714 8 1 0 -1.486049 -1.463379 0.906562 9 1 0 -1.483304 -1.467604 -0.901910 10 1 0 -3.746392 -0.484716 -0.965385 11 1 0 -3.749301 -1.971965 0.063502 12 1 0 -1.483795 0.863025 2.125272 13 1 0 -1.480307 2.352007 1.098666 14 1 0 -3.743310 1.845132 0.253849 15 1 0 -3.658251 -0.617812 2.124191 16 1 0 -1.575285 0.998966 -0.964546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515106 0.000000 3 C 2.502755 1.515180 0.000000 4 C 2.925493 2.501217 1.515435 0.000000 5 C 2.501576 2.923459 2.501538 1.515125 0.000000 6 C 1.514985 2.501802 2.925970 2.502859 1.515071 7 H 3.471106 2.165865 1.120871 2.166037 3.470246 8 H 2.163981 1.121768 2.163967 2.797529 3.353688 9 H 2.165502 1.120996 2.165621 3.470042 3.933039 10 H 1.121775 2.164081 2.800144 3.357085 2.799739 11 H 1.120931 2.165680 3.471050 3.934326 3.470100 12 H 3.355545 2.797928 2.164446 1.121761 2.164334 13 H 3.934882 3.470079 2.166076 1.120911 2.165649 14 H 2.799024 3.354112 2.798040 2.163908 1.121816 15 H 2.164050 2.800160 3.358091 2.800919 2.164245 16 H 2.799722 2.164347 1.121681 2.164448 2.798284 6 7 8 9 10 6 C 0.000000 7 H 3.935378 0.000000 8 H 2.799016 2.468540 0.000000 9 H 3.470230 2.514211 1.808479 0.000000 10 H 2.164017 3.822290 3.093722 2.468130 0.000000 11 H 2.165546 4.312034 2.468141 2.514188 1.808460 12 H 2.800110 2.469011 2.626293 3.820427 4.060531 13 H 3.471063 2.515007 3.820223 4.311814 4.176415 14 H 2.163916 3.820562 4.058018 4.173443 2.629588 15 H 1.121760 4.177573 2.629841 3.822280 3.093697 16 H 3.355745 1.808543 3.093889 2.469079 2.629642 11 12 13 14 15 11 H 0.000000 12 H 4.173797 0.000000 13 H 4.991656 1.808590 0.000000 14 H 3.821845 3.093892 2.468161 0.000000 15 H 2.467480 2.630806 3.822953 3.093785 0.000000 16 H 3.822258 3.094160 2.469126 2.626940 4.061159 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 -1.443050 -0.086767 0.241788 2 6 0 -0.718137 1.160172 -0.222098 3 6 0 0.730390 1.154026 0.222313 4 6 0 1.442020 -0.100536 -0.242661 5 6 0 0.717527 -1.347479 0.221933 6 6 0 -0.731366 -1.341594 -0.220915 7 1 0 1.253231 2.056567 -0.188064 8 1 0 -0.764119 1.223265 -1.341147 9 1 0 -1.232697 2.067819 0.187827 10 1 0 -1.506823 -0.085882 1.361749 11 1 0 -2.491288 -0.081455 -0.155266 12 1 0 1.503996 -0.100594 -1.362708 13 1 0 2.490782 -0.106171 0.152951 14 1 0 0.764715 -1.410427 1.340987 15 1 0 -0.779672 -1.406530 -1.339752 16 1 0 0.777569 1.216482 1.341260 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7643069 4.4884610 2.6750791 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 146.9938354868 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=895124. 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) = 0.138778008802 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 1.0066 ********************************************************************** 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 -- -1.08679 -0.94857 -0.91080 -0.75584 -0.74004 Alpha occ. eigenvalues -- -0.69148 -0.57620 -0.55065 -0.54798 -0.50591 Alpha occ. eigenvalues -- -0.48599 -0.45958 -0.44511 -0.43536 -0.42612 Alpha occ. eigenvalues -- -0.40306 -0.28802 Alpha virt. eigenvalues -- -0.02088 0.14693 0.15133 0.16211 0.16882 Alpha virt. eigenvalues -- 0.17378 0.18126 0.20261 0.20349 0.20989 Alpha virt. eigenvalues -- 0.21541 0.22397 0.22617 0.22835 0.22905 Alpha virt. eigenvalues -- 0.23301 0.24058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.227123 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.260849 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.260683 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.227241 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.181389 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.182004 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 0.862614 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862101 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862663 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859777 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865795 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859764 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 0.865834 0.000000 0.000000 0.000000 14 H 0.000000 0.880055 0.000000 0.000000 15 H 0.000000 0.000000 0.880020 0.000000 16 H 0.000000 0.000000 0.000000 0.862088 Mulliken charges: 1 1 C -0.227123 2 C -0.260849 3 C -0.260683 4 C -0.227241 5 C -0.181389 6 C -0.182004 7 H 0.137386 8 H 0.137899 9 H 0.137337 10 H 0.140223 11 H 0.134205 12 H 0.140236 13 H 0.134166 14 H 0.119945 15 H 0.119980 16 H 0.137912 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047305 2 C 0.014387 3 C 0.014616 4 C 0.047161 5 C -0.061445 6 C -0.062024 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0130 Y= 2.2048 Z= -0.0013 Tot= 2.2048 N-N= 1.469938354868D+02 E-N=-2.522723671308D+02 KE=-2.092272306531D+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 -0.061171075 -0.000514211 -0.012580340 2 6 0.013862903 -0.010423817 0.004180614 3 6 0.006989018 0.002176659 -0.015820463 4 6 -0.012353163 0.029234246 0.053652702 5 6 -0.024322795 -0.100367498 -0.077227220 6 6 0.103794532 0.069396889 0.032787632 7 1 -0.006353800 0.002730917 -0.000931815 8 1 -0.000388350 0.000862781 -0.006080762 9 1 -0.003035237 0.000941074 0.006219859 10 1 0.000706656 -0.004909400 0.002963315 11 1 0.000192999 0.005938325 -0.002271603 12 1 0.000584278 0.004418184 -0.003718014 13 1 -0.001331873 -0.005506332 0.002913102 14 1 -0.002482008 0.003920539 0.020612065 15 1 -0.018745656 0.004405730 -0.008721300 16 1 0.004053569 -0.002304084 0.004022228 ------------------------------------------------------------------- Cartesian Forces: Max 0.103794532 RMS 0.029901452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089056696 RMS 0.013338126 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 --- 0.00768 0.00770 0.00877 0.02255 0.02460 Eigenvalues --- 0.03591 0.04181 0.04597 0.04820 0.05059 Eigenvalues --- 0.05403 0.06030 0.06258 0.06923 0.08136 Eigenvalues --- 0.08176 0.08196 0.08404 0.09166 0.09179 Eigenvalues --- 0.11644 0.12215 0.12446 0.16359 0.16475 Eigenvalues --- 0.22403 0.29346 0.29425 0.29566 0.30833 Eigenvalues --- 0.30841 0.30842 0.31380 0.31384 0.31385 Eigenvalues --- 0.31386 0.31386 0.31394 0.31463 0.31470 Eigenvalues --- 0.31472 0.31476 RFO step: Lambda=-6.48200188D-02 EMin= 7.67671911D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.755 Iteration 1 RMS(Cart)= 0.04523375 RMS(Int)= 0.00303018 Iteration 2 RMS(Cart)= 0.00356236 RMS(Int)= 0.00130700 Iteration 3 RMS(Cart)= 0.00000803 RMS(Int)= 0.00130698 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00130698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 0.02002 0.00000 0.04509 0.04446 2.90759 R2 2.86291 -0.01782 0.00000 -0.04062 -0.03990 2.82300 R3 2.11985 -0.00468 0.00000 -0.00933 -0.00933 2.11052 R4 2.11825 -0.00578 0.00000 -0.01149 -0.01149 2.10676 R5 2.86327 0.01501 0.00000 0.04312 0.04277 2.90604 R6 2.11983 -0.00546 0.00000 -0.01089 -0.01089 2.10895 R7 2.11838 -0.00648 0.00000 -0.01289 -0.01289 2.10548 R8 2.86376 0.01988 0.00000 0.04484 0.04420 2.90795 R9 2.11814 -0.00648 0.00000 -0.01287 -0.01287 2.10526 R10 2.11967 -0.00547 0.00000 -0.01089 -0.01089 2.10878 R11 2.86317 -0.01799 0.00000 -0.04098 -0.04027 2.82290 R12 2.11982 -0.00472 0.00000 -0.00940 -0.00940 2.11042 R13 2.11821 -0.00579 0.00000 -0.01150 -0.01150 2.10671 R14 2.86307 -0.08906 0.00000 -0.19279 -0.19253 2.67054 R15 2.11992 -0.01392 0.00000 -0.02774 -0.02774 2.09218 R16 2.11982 -0.01394 0.00000 -0.02777 -0.02777 2.09205 A1 1.94271 -0.02243 0.00000 -0.08998 -0.08889 1.85383 A2 1.90946 0.00784 0.00000 0.02874 0.02778 1.93725 A3 1.91248 0.00566 0.00000 0.02082 0.02142 1.93390 A4 1.90952 0.00466 0.00000 0.02311 0.02308 1.93260 A5 1.91244 0.00970 0.00000 0.02968 0.02927 1.94171 A6 1.87599 -0.00480 0.00000 -0.00945 -0.01017 1.86582 A7 1.94364 -0.00476 0.00000 0.00851 0.00633 1.94998 A8 1.90933 0.00447 0.00000 -0.00252 -0.00186 1.90747 A9 1.91217 -0.00213 0.00000 -0.00370 -0.00321 1.90896 A10 1.90923 -0.00180 0.00000 -0.00947 -0.00877 1.90046 A11 1.91225 0.00630 0.00000 0.01437 0.01495 1.92720 A12 1.87595 -0.00199 0.00000 -0.00781 -0.00811 1.86783 A13 1.94153 -0.00446 0.00000 0.00946 0.00727 1.94880 A14 1.91271 0.00620 0.00000 0.01411 0.01470 1.92741 A15 1.90983 -0.00187 0.00000 -0.00971 -0.00901 1.90082 A16 1.91264 -0.00223 0.00000 -0.00398 -0.00350 1.90914 A17 1.90967 0.00439 0.00000 -0.00273 -0.00207 1.90760 A18 1.87630 -0.00194 0.00000 -0.00778 -0.00810 1.86821 A19 1.94195 -0.02239 0.00000 -0.08991 -0.08883 1.85313 A20 1.90958 0.00779 0.00000 0.02859 0.02763 1.93721 A21 1.91265 0.00568 0.00000 0.02088 0.02149 1.93414 A22 1.90980 0.00466 0.00000 0.02301 0.02298 1.93277 A23 1.91244 0.00968 0.00000 0.02978 0.02938 1.94181 A24 1.87623 -0.00479 0.00000 -0.00946 -0.01018 1.86605 A25 1.94385 0.01826 0.00000 0.02692 0.02343 1.96728 A26 1.90917 0.01041 0.00000 0.07154 0.06886 1.97803 A27 1.90924 0.00064 0.00000 0.05278 0.04727 1.95652 A28 1.94248 0.01833 0.00000 0.02723 0.02371 1.96620 A29 1.90958 0.01041 0.00000 0.07160 0.06891 1.97849 A30 1.90974 0.00067 0.00000 0.05284 0.04731 1.95705 D1 -0.96330 0.00608 0.00000 0.02433 0.02459 -0.93871 D2 1.14929 0.00374 0.00000 0.01628 0.01643 1.16572 D3 -3.08159 0.00270 0.00000 0.00320 0.00370 -3.07788 D4 1.14914 0.00266 0.00000 0.01434 0.01402 1.16316 D5 -3.02145 0.00033 0.00000 0.00629 0.00586 -3.01559 D6 -0.96914 -0.00071 0.00000 -0.00679 -0.00687 -0.97601 D7 -3.08143 0.00475 0.00000 0.03186 0.03171 -3.04972 D8 -0.96884 0.00241 0.00000 0.02381 0.02354 -0.94529 D9 1.08347 0.00138 0.00000 0.01073 0.01082 1.09429 D10 0.96137 0.01148 0.00000 0.08502 0.08471 1.04608 D11 -1.15128 -0.00815 0.00000 -0.04652 -0.04848 -1.19976 D12 -1.15104 0.01303 0.00000 0.09172 0.09224 -1.05880 D13 3.01950 -0.00660 0.00000 -0.03983 -0.04095 2.97855 D14 3.07952 0.01045 0.00000 0.07232 0.07253 -3.13113 D15 0.96688 -0.00917 0.00000 -0.05922 -0.06066 0.90622 D16 0.96442 0.00349 0.00000 -0.01408 -0.01407 0.95035 D17 3.08217 0.00194 0.00000 -0.00342 -0.00355 3.07862 D18 -1.14768 0.00211 0.00000 -0.01030 -0.01014 -1.15783 D19 -1.14823 0.00216 0.00000 -0.01009 -0.00994 -1.15817 D20 0.96952 0.00061 0.00000 0.00056 0.00059 0.97010 D21 3.02285 0.00078 0.00000 -0.00631 -0.00601 3.01684 D22 3.08266 0.00195 0.00000 -0.00348 -0.00360 3.07906 D23 -1.08277 0.00040 0.00000 0.00718 0.00693 -1.07584 D24 0.97056 0.00057 0.00000 0.00030 0.00033 0.97089 D25 -0.96406 0.00605 0.00000 0.02442 0.02467 -0.93939 D26 1.14832 0.00263 0.00000 0.01425 0.01393 1.16224 D27 -3.08180 0.00471 0.00000 0.03173 0.03157 -3.05023 D28 -3.08185 0.00268 0.00000 0.00319 0.00369 -3.07816 D29 -0.96948 -0.00074 0.00000 -0.00698 -0.00705 -0.97652 D30 1.08359 0.00133 0.00000 0.01050 0.01060 1.09419 D31 1.14814 0.00376 0.00000 0.01655 0.01669 1.16482 D32 -3.02267 0.00034 0.00000 0.00638 0.00595 -3.01673 D33 -0.96960 0.00241 0.00000 0.02386 0.02359 -0.94601 D34 0.96409 0.01137 0.00000 0.08452 0.08420 1.04829 D35 -1.14854 -0.00820 0.00000 -0.04686 -0.04882 -1.19736 D36 -1.14816 0.01297 0.00000 0.09143 0.09194 -1.05622 D37 3.02240 -0.00660 0.00000 -0.03995 -0.04107 2.98132 D38 3.08195 0.01039 0.00000 0.07202 0.07222 -3.12901 D39 0.96933 -0.00918 0.00000 -0.05936 -0.06080 0.90853 D40 -0.96260 -0.03467 0.00000 -0.19557 -0.19879 -1.16138 D41 1.14995 -0.00933 0.00000 -0.05303 -0.05441 1.09555 D42 1.14999 -0.00939 0.00000 -0.05321 -0.05460 1.09539 D43 -3.02065 0.01595 0.00000 0.08933 0.08978 -2.93086 Item Value Threshold Converged? Maximum Force 0.089057 0.000450 NO RMS Force 0.013338 0.000300 NO Maximum Displacement 0.194378 0.001800 NO RMS Displacement 0.047007 0.001200 NO Predicted change in Energy=-3.727746D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.406371 -0.922241 -0.014652 2 6 0 -1.867745 -0.926352 -0.014600 3 6 0 -1.294695 0.500432 0.013076 4 6 0 -1.854790 1.314622 1.192638 5 6 0 -3.342509 1.231426 1.086568 6 6 0 -3.821395 -0.096183 1.158816 7 1 0 -0.182918 0.471819 0.078324 8 1 0 -1.500581 -1.480595 0.881770 9 1 0 -1.499545 -1.475841 -0.911191 10 1 0 -3.805352 -0.489360 -0.963735 11 1 0 -3.805122 -1.960602 0.060834 12 1 0 -1.503992 0.899023 2.168052 13 1 0 -1.504736 2.372026 1.145865 14 1 0 -3.750862 1.774539 0.212484 15 1 0 -3.591434 -0.570084 2.132533 16 1 0 -1.553022 1.012527 -0.944157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538632 0.000000 3 C 2.546359 1.537811 0.000000 4 C 2.978004 2.545497 1.538823 0.000000 5 C 2.419721 2.836108 2.424928 1.493814 0.000000 6 C 1.493869 2.425455 2.837759 2.420547 1.413187 7 H 3.513218 2.191383 1.114058 2.178800 3.402437 8 H 2.178845 1.116007 2.172898 2.834668 3.284768 9 H 2.178587 1.114174 2.191321 3.512688 3.836255 10 H 1.116839 2.201395 2.870060 3.421839 2.716444 11 H 1.114851 2.197451 3.515851 3.976413 3.384551 12 H 3.420562 2.868497 2.201499 1.116788 2.158760 13 H 3.976835 3.515360 2.197770 1.114823 2.163769 14 H 2.728166 3.300380 2.774142 2.183418 1.107135 15 H 2.183728 2.776367 3.303500 2.729735 2.097963 16 H 2.835879 2.173104 1.115916 2.179040 2.715515 6 7 8 9 10 6 C 0.000000 7 H 3.837786 0.000000 8 H 2.716529 2.488710 0.000000 9 H 3.402847 2.550691 1.792967 0.000000 10 H 2.158719 3.889959 3.114547 2.508516 0.000000 11 H 2.163767 4.363179 2.493041 2.548629 1.792845 12 H 2.716496 2.508924 2.705016 3.888667 4.126979 13 H 3.385134 2.549046 3.861665 4.363209 4.234475 14 H 2.097646 3.800698 4.013428 4.110479 2.551803 15 H 1.107064 4.113796 2.600982 3.802716 3.104699 16 H 3.285916 1.793048 3.090698 2.489161 2.707220 11 12 13 14 15 11 H 0.000000 12 H 4.232377 0.000000 13 H 5.024016 1.792932 0.000000 14 H 3.738612 3.104706 2.504651 0.000000 15 H 2.504224 2.552833 3.739497 3.034677 0.000000 16 H 3.862830 3.114663 2.493744 2.597879 4.015695 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 -1.470572 -0.123188 0.235013 2 6 0 -0.732826 1.146508 -0.224325 3 6 0 0.738060 1.144003 0.224396 4 6 0 1.469999 -0.129027 -0.235645 5 6 0 0.654984 -1.279262 0.258511 6 6 0 -0.660553 -1.277640 -0.257685 7 1 0 1.267727 2.039486 -0.173961 8 1 0 -0.770762 1.212516 -1.337732 9 1 0 -1.259156 2.044249 0.173698 10 1 0 -1.563439 -0.151649 1.347621 11 1 0 -2.505931 -0.150681 -0.177502 12 1 0 1.561274 -0.158107 -1.348317 13 1 0 2.505640 -0.161175 0.175747 14 1 0 0.669943 -1.385966 1.360390 15 1 0 -0.676464 -1.386667 -1.359252 16 1 0 0.776621 1.209623 1.337714 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9762382 4.4559219 2.7397248 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.7112729940 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: "H:\Transition structures\Exercise_1_minimum_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000027 0.008997 -0.001434 Ang= 1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.101031730618 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0048 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 -0.040317523 -0.006467772 -0.012530211 2 6 0.008632907 -0.001539030 0.000951387 3 6 0.003009627 -0.003089913 -0.007436730 4 6 -0.001606263 0.022843432 0.035958941 5 6 -0.018479125 -0.044863976 -0.054220754 6 6 0.058755760 0.029152979 0.031679335 7 1 -0.005049041 0.000388852 -0.000172745 8 1 -0.000604459 0.000553780 -0.004300357 9 1 -0.001917250 0.002346650 0.004097743 10 1 0.002632233 -0.003957980 0.001576205 11 1 0.001867614 0.003613020 -0.002003906 12 1 0.001854517 0.002220049 -0.004079514 13 1 0.000308918 -0.004460887 0.000784029 14 1 0.000408049 0.008008091 0.010687726 15 1 -0.012281178 -0.003345453 -0.004046321 16 1 0.002785216 -0.001401840 0.003055173 ------------------------------------------------------------------- Cartesian Forces: Max 0.058755760 RMS 0.017637201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028415032 RMS 0.006290040 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= -3.77D-02 DEPred=-3.73D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.50D-01 DXNew= 5.0454D-01 1.3505D+00 Trust test= 1.01D+00 RLast= 4.50D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00768 0.00788 0.00894 0.01943 0.02555 Eigenvalues --- 0.03256 0.03990 0.04648 0.04889 0.05142 Eigenvalues --- 0.05448 0.06212 0.06305 0.07008 0.07538 Eigenvalues --- 0.08255 0.08269 0.08445 0.08476 0.08821 Eigenvalues --- 0.12156 0.12258 0.12338 0.15646 0.15885 Eigenvalues --- 0.22164 0.28853 0.29416 0.29435 0.30414 Eigenvalues --- 0.30838 0.31235 0.31345 0.31383 0.31385 Eigenvalues --- 0.31386 0.31392 0.31428 0.31466 0.31471 Eigenvalues --- 0.31474 0.36281 RFO step: Lambda=-1.07478209D-02 EMin= 7.68261510D-03 Quartic linear search produced a step of 0.76860. Iteration 1 RMS(Cart)= 0.05155026 RMS(Int)= 0.00789862 Iteration 2 RMS(Cart)= 0.01095554 RMS(Int)= 0.00332167 Iteration 3 RMS(Cart)= 0.00011836 RMS(Int)= 0.00332016 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00332016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90759 0.01054 0.03417 0.01631 0.04921 2.95681 R2 2.82300 -0.00077 -0.03067 0.03085 0.00185 2.82485 R3 2.11052 -0.00381 -0.00717 -0.00975 -0.01692 2.09360 R4 2.10676 -0.00417 -0.00883 -0.00914 -0.01797 2.08879 R5 2.90604 0.00490 0.03287 -0.00139 0.03207 2.93811 R6 2.10895 -0.00393 -0.00837 -0.00859 -0.01696 2.09199 R7 2.10548 -0.00509 -0.00991 -0.01245 -0.02235 2.08313 R8 2.90795 0.01049 0.03397 0.01637 0.04906 2.95701 R9 2.10526 -0.00506 -0.00990 -0.01230 -0.02219 2.08307 R10 2.10878 -0.00391 -0.00837 -0.00847 -0.01685 2.09193 R11 2.82290 -0.00081 -0.03095 0.03110 0.00181 2.82471 R12 2.11042 -0.00381 -0.00722 -0.00963 -0.01686 2.09357 R13 2.10671 -0.00417 -0.00884 -0.00911 -0.01796 2.08875 R14 2.67054 -0.02842 -0.14798 0.04494 -0.10444 2.56609 R15 2.09218 -0.00466 -0.02132 0.00663 -0.01470 2.07748 R16 2.09205 -0.00468 -0.02135 0.00657 -0.01478 2.07727 A1 1.85383 -0.01382 -0.06832 -0.06330 -0.13256 1.72127 A2 1.93725 0.00270 0.02135 -0.00930 0.01145 1.94869 A3 1.93390 0.00308 0.01646 -0.00567 0.01547 1.94938 A4 1.93260 0.00416 0.01774 0.03293 0.04996 1.98256 A5 1.94171 0.00699 0.02250 0.04322 0.06337 2.00508 A6 1.86582 -0.00275 -0.00781 0.00319 -0.00793 1.85789 A7 1.94998 0.00131 0.00487 0.03950 0.03960 1.98957 A8 1.90747 0.00119 -0.00143 -0.01247 -0.01343 1.89404 A9 1.90896 -0.00202 -0.00247 -0.00334 -0.00370 1.90527 A10 1.90046 -0.00178 -0.00674 -0.00818 -0.01269 1.88777 A11 1.92720 0.00157 0.01149 -0.01676 -0.00486 1.92235 A12 1.86783 -0.00032 -0.00624 -0.00056 -0.00767 1.86017 A13 1.94880 0.00144 0.00559 0.03968 0.04044 1.98924 A14 1.92741 0.00152 0.01130 -0.01675 -0.00505 1.92236 A15 1.90082 -0.00181 -0.00692 -0.00831 -0.01297 1.88785 A16 1.90914 -0.00206 -0.00269 -0.00330 -0.00387 1.90527 A17 1.90760 0.00116 -0.00159 -0.01244 -0.01354 1.89406 A18 1.86821 -0.00031 -0.00622 -0.00067 -0.00779 1.86042 A19 1.85313 -0.01380 -0.06827 -0.06310 -0.13234 1.72079 A20 1.93721 0.00267 0.02124 -0.00937 0.01123 1.94844 A21 1.93414 0.00310 0.01652 -0.00571 0.01553 1.94967 A22 1.93277 0.00415 0.01766 0.03282 0.04979 1.98256 A23 1.94181 0.00698 0.02258 0.04331 0.06355 2.00536 A24 1.86605 -0.00275 -0.00782 0.00308 -0.00805 1.85800 A25 1.96728 0.00593 0.01801 -0.01810 -0.01211 1.95517 A26 1.97803 0.00438 0.05293 -0.00140 0.04278 2.02081 A27 1.95652 0.00442 0.03634 0.09951 0.12614 2.08265 A28 1.96620 0.00600 0.01822 -0.01777 -0.01166 1.95453 A29 1.97849 0.00436 0.05296 -0.00156 0.04261 2.02110 A30 1.95705 0.00442 0.03636 0.09949 0.12613 2.08319 D1 -0.93871 0.00354 0.01890 0.02331 0.04150 -0.89720 D2 1.16572 0.00294 0.01263 0.03007 0.04179 1.20751 D3 -3.07788 0.00208 0.00285 0.02037 0.02305 -3.05483 D4 1.16316 0.00157 0.01078 0.01893 0.02909 1.19225 D5 -3.01559 0.00097 0.00450 0.02569 0.02937 -2.98622 D6 -0.97601 0.00011 -0.00528 0.01599 0.01064 -0.96538 D7 -3.04972 0.00186 0.02437 0.01328 0.03685 -3.01288 D8 -0.94529 0.00126 0.01810 0.02004 0.03713 -0.90816 D9 1.09429 0.00040 0.00832 0.01034 0.01839 1.11268 D10 1.04608 0.00749 0.06511 0.05492 0.11654 1.16262 D11 -1.19976 -0.00786 -0.03726 -0.06729 -0.10699 -1.30675 D12 -1.05880 0.01035 0.07089 0.08638 0.15743 -0.90137 D13 2.97855 -0.00500 -0.03148 -0.03583 -0.06610 2.91245 D14 -3.13113 0.00658 0.05575 0.03307 0.08475 -3.04638 D15 0.90622 -0.00877 -0.04662 -0.08913 -0.13878 0.76744 D16 0.95035 0.00199 -0.01082 -0.02337 -0.03608 0.91427 D17 3.07862 0.00141 -0.00273 -0.01206 -0.01623 3.06240 D18 -1.15783 0.00083 -0.00780 -0.02751 -0.03600 -1.19382 D19 -1.15817 0.00086 -0.00764 -0.02744 -0.03578 -1.19395 D20 0.97010 0.00028 0.00045 -0.01613 -0.01592 0.95418 D21 3.01684 -0.00030 -0.00462 -0.03157 -0.03570 2.98114 D22 3.07906 0.00141 -0.00277 -0.01224 -0.01643 3.06263 D23 -1.07584 0.00082 0.00532 -0.00093 0.00342 -1.07243 D24 0.97089 0.00025 0.00025 -0.01638 -0.01635 0.95454 D25 -0.93939 0.00352 0.01896 0.02372 0.04193 -0.89746 D26 1.16224 0.00155 0.01070 0.01933 0.02940 1.19164 D27 -3.05023 0.00183 0.02427 0.01347 0.03692 -3.01332 D28 -3.07816 0.00207 0.00284 0.02063 0.02329 -3.05487 D29 -0.97652 0.00010 -0.00542 0.01624 0.01076 -0.96577 D30 1.09419 0.00038 0.00814 0.01038 0.01828 1.11246 D31 1.16482 0.00295 0.01283 0.03044 0.04233 1.20716 D32 -3.01673 0.00098 0.00457 0.02605 0.02980 -2.98692 D33 -0.94601 0.00126 0.01813 0.02020 0.03732 -0.90869 D34 1.04829 0.00742 0.06472 0.05427 0.11547 1.16375 D35 -1.19736 -0.00790 -0.03752 -0.06785 -0.10782 -1.30518 D36 -1.05622 0.01030 0.07067 0.08575 0.15656 -0.89967 D37 2.98132 -0.00501 -0.03157 -0.03636 -0.06673 2.91459 D38 -3.12901 0.00653 0.05551 0.03254 0.08395 -3.04506 D39 0.90853 -0.00878 -0.04673 -0.08957 -0.13934 0.76919 D40 -1.16138 -0.02328 -0.15279 -0.14516 -0.30548 -1.46687 D41 1.09555 -0.00816 -0.04182 -0.07593 -0.11958 0.97597 D42 1.09539 -0.00819 -0.04196 -0.07589 -0.11974 0.97565 D43 -2.93086 0.00692 0.06901 -0.00666 0.06617 -2.86470 Item Value Threshold Converged? Maximum Force 0.028415 0.000450 NO RMS Force 0.006290 0.000300 NO Maximum Displacement 0.224971 0.001800 NO RMS Displacement 0.059776 0.001200 NO Predicted change in Energy=-2.220829D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.463992 -0.953655 -0.027593 2 6 0 -1.899643 -0.922001 -0.031434 3 6 0 -1.296019 0.508577 0.048734 4 6 0 -1.849304 1.366616 1.234563 5 6 0 -3.310794 1.180828 0.981839 6 6 0 -3.702345 -0.104344 1.179233 7 1 0 -0.197631 0.453479 0.123595 8 1 0 -1.534097 -1.500030 0.839073 9 1 0 -1.529422 -1.440352 -0.931109 10 1 0 -3.883770 -0.527094 -0.959924 11 1 0 -3.851539 -1.986179 0.046426 12 1 0 -1.515190 0.972602 2.214610 13 1 0 -1.497143 2.412978 1.181233 14 1 0 -3.725247 1.745939 0.134807 15 1 0 -3.506558 -0.584548 2.148462 16 1 0 -1.522372 1.032339 -0.899891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564674 0.000000 3 C 2.616115 1.554781 0.000000 4 C 3.095789 2.615923 1.564782 0.000000 5 C 2.366103 2.727630 2.319898 1.494771 0.000000 6 C 1.494848 2.320348 2.728389 2.366547 1.357919 7 H 3.559775 2.193815 1.102314 2.189998 3.310197 8 H 2.184978 1.107034 2.171594 2.910915 3.219322 9 H 2.189926 1.102345 2.193831 3.559708 3.701789 10 H 1.107885 2.225940 2.964197 3.541322 2.648725 11 H 1.105341 2.224508 3.571344 4.081893 3.346242 12 H 3.540589 2.963451 2.225842 1.107868 2.187984 13 H 4.082153 3.571366 2.224803 1.105321 2.201655 14 H 2.717064 3.237031 2.727567 2.207376 1.099357 15 H 2.207548 2.729102 3.238868 2.718224 2.125061 16 H 2.911179 2.171635 1.107001 2.185067 2.600271 6 7 8 9 10 6 C 0.000000 7 H 3.702507 0.000000 8 H 2.600952 2.472701 0.000000 9 H 3.310597 2.544143 1.771194 0.000000 10 H 2.188064 3.965244 3.115118 2.525436 0.000000 11 H 2.201548 4.394193 2.497032 2.577931 1.772770 12 H 2.648673 2.525429 2.829552 3.964605 4.235201 13 H 3.346615 2.578171 3.928113 4.394449 4.350237 14 H 2.124828 3.756947 3.979126 4.013760 2.527893 15 H 1.099243 4.015792 2.538347 3.758353 3.131717 16 H 3.219796 1.771310 3.071974 2.472898 2.830483 11 12 13 14 15 11 H 0.000000 12 H 4.349015 0.000000 13 H 5.116987 1.772816 0.000000 14 H 3.735300 3.131770 2.550372 0.000000 15 H 2.549928 2.528762 3.736100 3.087685 0.000000 16 H 3.928357 3.115082 2.497574 2.536234 3.980424 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 -1.531148 -0.165492 0.227297 2 6 0 -0.748056 1.116863 -0.209211 3 6 0 0.749384 1.116266 0.209140 4 6 0 1.531048 -0.167036 -0.227527 5 6 0 0.596705 -1.195805 0.322908 6 6 0 -0.598049 -1.195860 -0.322466 7 1 0 1.257635 2.005627 -0.198062 8 1 0 -0.798222 1.201206 -1.311887 9 1 0 -1.255530 2.006819 0.197744 10 1 0 -1.650170 -0.217050 1.327563 11 1 0 -2.550699 -0.186522 -0.199142 12 1 0 1.649168 -0.218792 -1.327863 13 1 0 2.550833 -0.189264 0.198244 14 1 0 0.619248 -1.327223 1.414148 15 1 0 -0.621277 -1.328932 -1.413377 16 1 0 0.799709 1.200511 1.311783 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2895958 4.2783282 2.7818779 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 148.0686457758 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: "H:\Transition structures\Exercise_1_minimum_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.000020 0.008539 -0.000770 Ang= -0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.808894129529E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 1.0038 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 -0.013699089 -0.002501687 -0.002731687 2 6 0.005201070 0.000470602 -0.001865780 3 6 0.003017169 -0.003693622 -0.002718147 4 6 -0.001537057 0.008414007 0.011252247 5 6 -0.003388851 0.006055506 -0.020599315 6 6 0.011352658 -0.009155660 0.016112635 7 1 -0.000201567 -0.000991063 0.000698733 8 1 0.000434125 -0.001306483 -0.000748710 9 1 -0.000086045 0.001113146 -0.000541233 10 1 0.001601960 -0.001184847 0.001260251 11 1 0.001472403 0.002270922 0.000743611 12 1 0.000246013 0.000479535 -0.002279071 13 1 -0.001241581 -0.002369530 -0.000888721 14 1 0.001166211 0.002258946 0.006565451 15 1 -0.005777176 -0.000443015 -0.003953412 16 1 0.001439756 0.000583244 -0.000306852 ------------------------------------------------------------------- Cartesian Forces: Max 0.020599315 RMS 0.005665146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010077782 RMS 0.002126932 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= -2.01D-02 DEPred=-2.22D-02 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 6.48D-01 DXNew= 8.4853D-01 1.9450D+00 Trust test= 9.07D-01 RLast= 6.48D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00744 0.00802 0.00862 0.01525 0.02742 Eigenvalues --- 0.02799 0.04013 0.04942 0.04961 0.05409 Eigenvalues --- 0.05545 0.06430 0.06434 0.06779 0.06824 Eigenvalues --- 0.07470 0.07629 0.08644 0.08649 0.09489 Eigenvalues --- 0.12203 0.12527 0.13070 0.14685 0.17141 Eigenvalues --- 0.21959 0.28341 0.29130 0.29519 0.30306 Eigenvalues --- 0.30839 0.31216 0.31381 0.31383 0.31385 Eigenvalues --- 0.31390 0.31425 0.31456 0.31470 0.31471 Eigenvalues --- 0.31744 0.39696 RFO step: Lambda=-3.51395890D-03 EMin= 7.44039777D-03 Quartic linear search produced a step of 0.22522. Iteration 1 RMS(Cart)= 0.03809207 RMS(Int)= 0.00183935 Iteration 2 RMS(Cart)= 0.00160184 RMS(Int)= 0.00126950 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00126950 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95681 0.00637 0.01108 0.02177 0.03247 2.98927 R2 2.82485 0.00194 0.00042 0.00196 0.00291 2.82777 R3 2.09360 -0.00212 -0.00381 -0.00555 -0.00936 2.08424 R4 2.08879 -0.00259 -0.00405 -0.00713 -0.01118 2.07761 R5 2.93811 0.00133 0.00722 0.00625 0.01327 2.95138 R6 2.09199 0.00024 -0.00382 0.00353 -0.00029 2.09170 R7 2.08313 -0.00011 -0.00503 0.00302 -0.00202 2.08111 R8 2.95701 0.00634 0.01105 0.02175 0.03241 2.98942 R9 2.08307 -0.00010 -0.00500 0.00302 -0.00198 2.08109 R10 2.09193 0.00024 -0.00379 0.00354 -0.00025 2.09168 R11 2.82471 0.00194 0.00041 0.00200 0.00295 2.82765 R12 2.09357 -0.00211 -0.00380 -0.00552 -0.00931 2.08426 R13 2.08875 -0.00260 -0.00404 -0.00716 -0.01120 2.07755 R14 2.56609 0.01008 -0.02352 0.05170 0.02814 2.59423 R15 2.07748 -0.00434 -0.00331 -0.01419 -0.01750 2.05998 R16 2.07727 -0.00432 -0.00333 -0.01412 -0.01745 2.05982 A1 1.72127 -0.00094 -0.02985 0.01334 -0.01821 1.70305 A2 1.94869 -0.00068 0.00258 -0.01004 -0.00684 1.94185 A3 1.94938 0.00040 0.00349 -0.00079 0.00390 1.95328 A4 1.98256 0.00084 0.01125 -0.00376 0.00767 1.99023 A5 2.00508 0.00006 0.01427 -0.00613 0.00793 2.01301 A6 1.85789 0.00023 -0.00179 0.00660 0.00392 1.86181 A7 1.98957 0.00081 0.00892 0.01419 0.02133 2.01091 A8 1.89404 -0.00127 -0.00303 -0.00768 -0.01079 1.88325 A9 1.90527 0.00091 -0.00083 0.00289 0.00314 1.90841 A10 1.88777 0.00049 -0.00286 0.00143 -0.00060 1.88716 A11 1.92235 -0.00102 -0.00109 -0.00927 -0.01025 1.91210 A12 1.86017 0.00001 -0.00173 -0.00266 -0.00472 1.85545 A13 1.98924 0.00082 0.00911 0.01431 0.02162 2.01086 A14 1.92236 -0.00103 -0.00114 -0.00922 -0.01026 1.91210 A15 1.88785 0.00049 -0.00292 0.00140 -0.00068 1.88717 A16 1.90527 0.00091 -0.00087 0.00287 0.00308 1.90835 A17 1.89406 -0.00126 -0.00305 -0.00766 -0.01079 1.88327 A18 1.86042 0.00000 -0.00175 -0.00281 -0.00490 1.85552 A19 1.72079 -0.00092 -0.02980 0.01362 -0.01788 1.70291 A20 1.94844 -0.00069 0.00253 -0.00994 -0.00680 1.94164 A21 1.94967 0.00039 0.00350 -0.00094 0.00377 1.95345 A22 1.98256 0.00084 0.01121 -0.00383 0.00757 1.99013 A23 2.00536 0.00005 0.01431 -0.00622 0.00788 2.01324 A24 1.85800 0.00023 -0.00181 0.00654 0.00384 1.86184 A25 1.95517 -0.00194 -0.00273 -0.01269 -0.01913 1.93605 A26 2.02081 0.00071 0.00963 0.01830 0.02316 2.04397 A27 2.08265 0.00356 0.02841 0.04346 0.06883 2.15148 A28 1.95453 -0.00191 -0.00263 -0.01252 -0.01889 1.93564 A29 2.02110 0.00070 0.00960 0.01822 0.02304 2.04414 A30 2.08319 0.00355 0.02841 0.04330 0.06867 2.15186 D1 -0.89720 -0.00003 0.00935 0.03512 0.04413 -0.85308 D2 1.20751 0.00023 0.00941 0.04070 0.04948 1.25699 D3 -3.05483 0.00003 0.00519 0.03489 0.03969 -3.01515 D4 1.19225 0.00016 0.00655 0.03403 0.04053 1.23278 D5 -2.98622 0.00041 0.00662 0.03961 0.04587 -2.94034 D6 -0.96538 0.00022 0.00240 0.03380 0.03608 -0.92929 D7 -3.01288 0.00026 0.00830 0.03510 0.04349 -2.96938 D8 -0.90816 0.00051 0.00836 0.04069 0.04884 -0.85932 D9 1.11268 0.00032 0.00414 0.03487 0.03905 1.15173 D10 1.16262 0.00154 0.02625 -0.00123 0.02425 1.18686 D11 -1.30675 -0.00285 -0.02410 -0.08062 -0.10427 -1.41102 D12 -0.90137 0.00253 0.03546 0.00429 0.03964 -0.86173 D13 2.91245 -0.00186 -0.01489 -0.07511 -0.08888 2.82357 D14 -3.04638 0.00146 0.01909 0.00339 0.02102 -3.02536 D15 0.76744 -0.00293 -0.03126 -0.07601 -0.10750 0.65994 D16 0.91427 -0.00218 -0.00813 -0.07119 -0.08046 0.83381 D17 3.06240 -0.00118 -0.00365 -0.06411 -0.06857 2.99383 D18 -1.19382 -0.00146 -0.00811 -0.07171 -0.08031 -1.27413 D19 -1.19395 -0.00145 -0.00806 -0.07162 -0.08017 -1.27412 D20 0.95418 -0.00045 -0.00359 -0.06455 -0.06828 0.88590 D21 2.98114 -0.00073 -0.00804 -0.07214 -0.08002 2.90112 D22 3.06263 -0.00118 -0.00370 -0.06420 -0.06869 2.99394 D23 -1.07243 -0.00018 0.00077 -0.05712 -0.05680 -1.12922 D24 0.95454 -0.00046 -0.00368 -0.06472 -0.06854 0.88600 D25 -0.89746 -0.00003 0.00944 0.03551 0.04460 -0.85286 D26 1.19164 0.00016 0.00662 0.03454 0.04110 1.23273 D27 -3.01332 0.00025 0.00831 0.03550 0.04390 -2.96942 D28 -3.05487 0.00003 0.00524 0.03517 0.04001 -3.01486 D29 -0.96577 0.00022 0.00242 0.03419 0.03650 -0.92927 D30 1.11246 0.00031 0.00412 0.03515 0.03930 1.15177 D31 1.20716 0.00023 0.00953 0.04116 0.05004 1.25720 D32 -2.98692 0.00042 0.00671 0.04018 0.04654 -2.94039 D33 -0.90869 0.00051 0.00841 0.04114 0.04934 -0.85935 D34 1.16375 0.00151 0.02601 -0.00194 0.02329 1.18705 D35 -1.30518 -0.00287 -0.02428 -0.08149 -0.10533 -1.41050 D36 -0.89967 0.00250 0.03526 0.00333 0.03848 -0.86119 D37 2.91459 -0.00188 -0.01503 -0.07622 -0.09014 2.82445 D38 -3.04506 0.00144 0.01891 0.00264 0.02009 -3.02497 D39 0.76919 -0.00294 -0.03138 -0.07691 -0.10853 0.66066 D40 -1.46687 -0.00454 -0.06880 -0.01793 -0.08921 -1.55608 D41 0.97597 -0.00130 -0.02693 0.05282 0.02617 1.00214 D42 0.97565 -0.00131 -0.02697 0.05293 0.02624 1.00188 D43 -2.86470 0.00193 0.01490 0.12368 0.14162 -2.72307 Item Value Threshold Converged? Maximum Force 0.010078 0.000450 NO RMS Force 0.002127 0.000300 NO Maximum Displacement 0.138986 0.001800 NO RMS Displacement 0.037988 0.001200 NO Predicted change in Energy=-3.048041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.479802 -0.973660 -0.014793 2 6 0 -1.899300 -0.924269 -0.057710 3 6 0 -1.274635 0.502074 0.062959 4 6 0 -1.854348 1.394864 1.233163 5 6 0 -3.306675 1.180730 0.943516 6 6 0 -3.671107 -0.118143 1.197922 7 1 0 -0.182357 0.417828 0.175299 8 1 0 -1.516809 -1.539644 0.779070 9 1 0 -1.544295 -1.405108 -0.982685 10 1 0 -3.918211 -0.552698 -0.935144 11 1 0 -3.855970 -2.003115 0.071559 12 1 0 -1.532964 1.019400 2.219173 13 1 0 -1.509240 2.436419 1.164407 14 1 0 -3.748287 1.780851 0.147816 15 1 0 -3.542244 -0.596502 2.168844 16 1 0 -1.448824 1.036127 -0.890773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.581855 0.000000 3 C 2.654543 1.561801 0.000000 4 C 3.131996 2.654572 1.581935 0.000000 5 C 2.364260 2.722899 2.316278 1.496330 0.000000 6 C 1.496390 2.316409 2.723213 2.364539 1.372809 7 H 3.584064 2.191669 1.101267 2.206633 3.306590 8 H 2.191779 1.106881 2.177172 2.988557 3.260537 9 H 2.206614 1.101278 2.191673 3.584126 3.674614 10 H 1.102932 2.232478 3.016165 3.571286 2.628329 11 H 1.099426 2.238119 3.597129 4.111214 3.346477 12 H 3.571144 3.015999 2.232402 1.102940 2.190748 13 H 4.111236 3.597213 2.238285 1.099392 2.203705 14 H 2.772338 3.283089 2.785934 2.216748 1.090094 15 H 2.216848 2.786438 3.283850 2.773091 2.171515 16 H 2.988553 2.177171 1.106869 2.191858 2.614792 6 7 8 9 10 6 C 0.000000 7 H 3.674833 0.000000 8 H 2.614785 2.444791 0.000000 9 H 3.306759 2.553213 1.767099 0.000000 10 H 2.190860 4.016418 3.111161 2.522764 0.000000 11 H 2.203632 4.400814 2.487378 2.610150 1.766645 12 H 2.628424 2.522588 2.936472 4.016250 4.255656 13 H 3.346726 2.610300 3.994699 4.400973 4.375622 14 H 2.171372 3.817650 4.050144 4.035585 2.578202 15 H 1.090010 4.036326 2.631230 3.818085 3.126981 16 H 3.260908 1.767127 3.070439 2.444829 2.936699 11 12 13 14 15 11 H 0.000000 12 H 4.375409 0.000000 13 H 5.139156 1.766646 0.000000 14 H 3.786267 3.126977 2.544908 0.000000 15 H 2.544719 2.578930 3.786899 3.127110 0.000000 16 H 3.994675 3.111129 2.487616 2.630744 4.050819 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 -1.549975 -0.183321 0.223328 2 6 0 -0.759025 1.125057 -0.182643 3 6 0 0.759481 1.124863 0.182546 4 6 0 1.550021 -0.183917 -0.223238 5 6 0 0.590592 -1.179218 0.349364 6 6 0 -0.591120 -1.179238 -0.349322 7 1 0 1.247857 2.001402 -0.271279 8 1 0 -0.849632 1.251143 -1.278580 9 1 0 -1.247117 2.001892 0.270941 10 1 0 -1.671146 -0.254141 1.317293 11 1 0 -2.561125 -0.201960 -0.207911 12 1 0 1.670993 -0.254787 -1.317232 13 1 0 2.561184 -0.202971 0.207862 14 1 0 0.651599 -1.368227 1.421212 15 1 0 -0.652586 -1.368834 -1.420956 16 1 0 0.850137 1.251127 1.278446 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2807984 4.2045677 2.7488467 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.6100002792 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: "H:\Transition structures\Exercise_1_minimum_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000046 -0.001578 -0.000158 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.782557951237E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001281149 0.002540509 0.001129004 2 6 0.001043963 0.001753555 0.000496607 3 6 -0.000946525 -0.001778205 -0.000540779 4 6 -0.002667327 -0.001056234 0.001097572 5 6 -0.002867390 -0.006561323 -0.001410201 6 6 0.003546352 0.006314861 0.000989532 7 1 -0.000433223 -0.000588892 0.001647510 8 1 -0.000073028 -0.000425319 -0.000618975 9 1 -0.001107088 0.001193135 -0.000783664 10 1 0.000868525 -0.000128167 -0.000117015 11 1 0.001463381 0.000316040 0.001040898 12 1 0.000474243 -0.000385088 -0.000628692 13 1 -0.000435442 -0.000713554 -0.001631340 14 1 0.001547961 -0.002826693 0.002464960 15 1 0.000191353 0.002151105 -0.003416805 16 1 0.000675394 0.000194270 0.000281388 ------------------------------------------------------------------- Cartesian Forces: Max 0.006561323 RMS 0.001952322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010038120 RMS 0.001460565 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.63D-03 DEPred=-3.05D-03 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 4.42D-01 DXNew= 1.4270D+00 1.3260D+00 Trust test= 8.64D-01 RLast= 4.42D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. DSYEVD-2 returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 19136277 trying DSYEV. Eigenvalues --- 0.00597 0.00783 0.01009 0.01299 0.02648 Eigenvalues --- 0.02766 0.03990 0.04627 0.04923 0.05389 Eigenvalues --- 0.05569 0.06355 0.06383 0.06777 0.06825 Eigenvalues --- 0.07377 0.07755 0.08854 0.08858 0.09819 Eigenvalues --- 0.12285 0.13000 0.13549 0.14693 0.17433 Eigenvalues --- 0.21910 0.27654 0.28992 0.29548 0.30840 Eigenvalues --- 0.31026 0.31104 0.31376 0.31383 0.31385 Eigenvalues --- 0.31389 0.31419 0.31456 0.31470 0.31471 Eigenvalues --- 0.31760 0.47085 RFO step: Lambda=-1.48465659D-03 EMin= 5.96951190D-03 Quartic linear search produced a step of 0.05424. Iteration 1 RMS(Cart)= 0.03853946 RMS(Int)= 0.00082281 Iteration 2 RMS(Cart)= 0.00093823 RMS(Int)= 0.00025753 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00025753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98927 -0.00160 0.00176 0.00423 0.00596 2.99523 R2 2.82777 -0.00190 0.00016 -0.00578 -0.00559 2.82218 R3 2.08424 -0.00030 -0.00051 -0.00358 -0.00408 2.08015 R4 2.07761 -0.00071 -0.00061 -0.00536 -0.00596 2.07165 R5 2.95138 -0.00437 0.00072 -0.00779 -0.00714 2.94424 R6 2.09170 -0.00026 -0.00002 -0.00120 -0.00121 2.09049 R7 2.08111 -0.00022 -0.00011 -0.00163 -0.00173 2.07938 R8 2.98942 -0.00163 0.00176 0.00413 0.00585 2.99528 R9 2.08109 -0.00022 -0.00011 -0.00160 -0.00171 2.07938 R10 2.09168 -0.00026 -0.00001 -0.00118 -0.00119 2.09049 R11 2.82765 -0.00189 0.00016 -0.00576 -0.00556 2.82210 R12 2.08426 -0.00029 -0.00051 -0.00355 -0.00405 2.08020 R13 2.07755 -0.00071 -0.00061 -0.00535 -0.00596 2.07159 R14 2.59423 -0.01004 0.00153 -0.02853 -0.02694 2.56729 R15 2.05998 -0.00398 -0.00095 -0.01703 -0.01798 2.04200 R16 2.05982 -0.00396 -0.00095 -0.01696 -0.01790 2.04192 A1 1.70305 0.00067 -0.00099 0.00059 -0.00103 1.70202 A2 1.94185 0.00004 -0.00037 -0.00470 -0.00503 1.93682 A3 1.95328 -0.00153 0.00021 -0.01408 -0.01355 1.93973 A4 1.99023 -0.00020 0.00042 0.00624 0.00673 1.99695 A5 2.01301 0.00014 0.00043 0.00145 0.00208 2.01509 A6 1.86181 0.00075 0.00021 0.00837 0.00840 1.87021 A7 2.01091 -0.00088 0.00116 0.01091 0.01110 2.02201 A8 1.88325 -0.00014 -0.00059 -0.00618 -0.00650 1.87675 A9 1.90841 0.00016 0.00017 -0.00508 -0.00461 1.90380 A10 1.88716 0.00037 -0.00003 0.00263 0.00281 1.88998 A11 1.91210 0.00039 -0.00056 -0.00674 -0.00691 1.90519 A12 1.85545 0.00017 -0.00026 0.00422 0.00381 1.85926 A13 2.01086 -0.00089 0.00117 0.01097 0.01117 2.02204 A14 1.91210 0.00039 -0.00056 -0.00675 -0.00692 1.90518 A15 1.88717 0.00038 -0.00004 0.00266 0.00284 1.89001 A16 1.90835 0.00016 0.00017 -0.00509 -0.00462 1.90373 A17 1.88327 -0.00014 -0.00059 -0.00618 -0.00651 1.87677 A18 1.85552 0.00017 -0.00027 0.00416 0.00374 1.85926 A19 1.70291 0.00068 -0.00097 0.00071 -0.00089 1.70202 A20 1.94164 0.00004 -0.00037 -0.00456 -0.00489 1.93675 A21 1.95345 -0.00154 0.00020 -0.01423 -0.01371 1.93974 A22 1.99013 -0.00019 0.00041 0.00633 0.00681 1.99694 A23 2.01324 0.00012 0.00043 0.00130 0.00193 2.01517 A24 1.86184 0.00075 0.00021 0.00835 0.00838 1.87022 A25 1.93605 -0.00026 -0.00104 -0.01657 -0.01831 1.91774 A26 2.04397 0.00050 0.00126 0.00453 0.00588 2.04985 A27 2.15148 -0.00013 0.00373 0.01116 0.01500 2.16648 A28 1.93564 -0.00024 -0.00102 -0.01639 -0.01812 1.91752 A29 2.04414 0.00049 0.00125 0.00446 0.00580 2.04995 A30 2.15186 -0.00014 0.00372 0.01101 0.01484 2.16669 D1 -0.85308 0.00045 0.00239 0.04240 0.04502 -0.80805 D2 1.25699 0.00025 0.00268 0.04837 0.05111 1.30810 D3 -3.01515 0.00046 0.00215 0.04737 0.04975 -2.96540 D4 1.23278 0.00059 0.00220 0.04804 0.05025 1.28303 D5 -2.94034 0.00039 0.00249 0.05402 0.05634 -2.88400 D6 -0.92929 0.00060 0.00196 0.05302 0.05497 -0.87432 D7 -2.96938 0.00054 0.00236 0.04604 0.04853 -2.92085 D8 -0.85932 0.00033 0.00265 0.05201 0.05462 -0.80470 D9 1.15173 0.00055 0.00212 0.05101 0.05325 1.20498 D10 1.18686 0.00108 0.00132 0.01660 0.01754 1.20440 D11 -1.41102 0.00097 -0.00566 0.01471 0.00894 -1.40208 D12 -0.86173 0.00073 0.00215 0.01934 0.02141 -0.84032 D13 2.82357 0.00062 -0.00482 0.01745 0.01281 2.83638 D14 -3.02536 -0.00026 0.00114 0.00094 0.00178 -3.02357 D15 0.65994 -0.00037 -0.00583 -0.00095 -0.00681 0.65313 D16 0.83381 -0.00077 -0.00436 -0.07627 -0.08063 0.75318 D17 2.99383 -0.00090 -0.00372 -0.08033 -0.08411 2.90972 D18 -1.27413 -0.00029 -0.00436 -0.07753 -0.08181 -1.35594 D19 -1.27412 -0.00029 -0.00435 -0.07748 -0.08175 -1.35587 D20 0.88590 -0.00042 -0.00370 -0.08154 -0.08523 0.80067 D21 2.90112 0.00019 -0.00434 -0.07874 -0.08293 2.81820 D22 2.99394 -0.00090 -0.00373 -0.08035 -0.08413 2.90980 D23 -1.12922 -0.00104 -0.00308 -0.08442 -0.08761 -1.21684 D24 0.88600 -0.00042 -0.00372 -0.08161 -0.08531 0.80069 D25 -0.85286 0.00043 0.00242 0.04241 0.04506 -0.80780 D26 1.23273 0.00059 0.00223 0.04826 0.05050 1.28323 D27 -2.96942 0.00053 0.00238 0.04622 0.04873 -2.92069 D28 -3.01486 0.00045 0.00217 0.04737 0.04976 -2.96510 D29 -0.92927 0.00060 0.00198 0.05323 0.05520 -0.87407 D30 1.15177 0.00055 0.00213 0.05118 0.05343 1.20520 D31 1.25720 0.00024 0.00271 0.04846 0.05123 1.30843 D32 -2.94039 0.00039 0.00252 0.05431 0.05667 -2.88372 D33 -0.85935 0.00034 0.00268 0.05226 0.05489 -0.80446 D34 1.18705 0.00109 0.00126 0.01638 0.01726 1.20431 D35 -1.41050 0.00097 -0.00571 0.01437 0.00854 -1.40196 D36 -0.86119 0.00072 0.00209 0.01886 0.02086 -0.84032 D37 2.82445 0.00061 -0.00489 0.01684 0.01214 2.83659 D38 -3.02497 -0.00027 0.00109 0.00055 0.00134 -3.02363 D39 0.66066 -0.00038 -0.00589 -0.00146 -0.00738 0.65328 D40 -1.55608 -0.00055 -0.00484 -0.05226 -0.05685 -1.61294 D41 1.00214 -0.00020 0.00142 -0.05346 -0.05196 0.95018 D42 1.00188 -0.00021 0.00142 -0.05337 -0.05187 0.95001 D43 -2.72307 0.00014 0.00768 -0.05457 -0.04698 -2.77005 Item Value Threshold Converged? Maximum Force 0.010038 0.000450 NO RMS Force 0.001461 0.000300 NO Maximum Displacement 0.140260 0.001800 NO RMS Displacement 0.038572 0.001200 NO Predicted change in Energy=-8.353983D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.489857 -0.968728 0.001516 2 6 0 -1.907774 -0.916301 -0.079224 3 6 0 -1.265521 0.493752 0.084168 4 6 0 -1.873165 1.401141 1.232970 5 6 0 -3.315460 1.170916 0.921531 6 6 0 -3.652125 -0.112310 1.214184 7 1 0 -0.183534 0.380789 0.249521 8 1 0 -1.511509 -1.572744 0.718161 9 1 0 -1.581727 -1.353077 -1.035107 10 1 0 -3.944855 -0.555422 -0.911638 11 1 0 -3.846604 -2.000437 0.102104 12 1 0 -1.559154 1.043034 2.225395 13 1 0 -1.530760 2.438399 1.140251 14 1 0 -3.747433 1.741478 0.111893 15 1 0 -3.492993 -0.576567 2.176839 16 1 0 -1.382597 1.041232 -0.869940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.585009 0.000000 3 C 2.663334 1.558023 0.000000 4 C 3.121930 2.663379 1.585033 0.000000 5 C 2.335576 2.709163 2.315594 1.493389 0.000000 6 C 1.493434 2.315613 2.709267 2.335719 1.358550 7 H 3.579731 2.182549 1.100363 2.205253 3.299221 8 H 2.189126 1.106240 2.175515 3.039706 3.289873 9 H 2.205282 1.100360 2.182554 3.579780 3.633841 10 H 1.100771 2.229988 3.044869 3.566424 2.595552 11 H 1.096271 2.228742 3.589330 4.091950 3.318291 12 H 3.566572 3.044963 2.229974 1.100796 2.191124 13 H 4.091857 3.589327 2.228747 1.096240 2.199888 14 H 2.724654 3.238002 2.778034 2.210322 1.080581 15 H 2.210391 2.778158 3.238285 2.725080 2.158937 16 H 3.039723 2.175540 1.106238 2.189160 2.638588 6 7 8 9 10 6 C 0.000000 7 H 3.633847 0.000000 8 H 2.638397 2.408201 0.000000 9 H 3.299297 2.571285 1.768370 0.000000 10 H 2.191155 4.046272 3.100381 2.497173 0.000000 11 H 2.199902 4.371505 2.452573 2.615720 1.767878 12 H 2.595745 2.496994 3.019325 4.046323 4.252953 13 H 3.318399 2.615755 4.033336 4.371507 4.359022 14 H 2.158856 3.817302 4.043635 3.947424 2.522368 15 H 1.080537 3.947608 2.654504 3.817395 3.121428 16 H 3.290135 1.768369 3.061299 2.408245 3.019306 11 12 13 14 15 11 H 0.000000 12 H 4.359301 0.000000 13 H 5.113135 1.767876 0.000000 14 H 3.743241 3.121423 2.541035 0.000000 15 H 2.541057 2.522935 3.743647 3.114815 0.000000 16 H 4.033355 3.100367 2.452529 2.654579 4.043997 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 -1.546547 -0.198589 0.211598 2 6 0 -0.762334 1.127758 -0.159973 3 6 0 0.762498 1.127679 0.159908 4 6 0 1.546585 -0.198828 -0.211464 5 6 0 0.571411 -1.170699 0.367080 6 6 0 -0.571638 -1.170671 -0.367154 7 1 0 1.237970 1.980484 -0.347487 8 1 0 -0.889213 1.296755 -1.245841 9 1 0 -1.237687 1.980741 0.347226 10 1 0 -1.682305 -0.284039 1.300618 11 1 0 -2.545254 -0.207164 -0.240422 12 1 0 1.682489 -0.284282 -1.300491 13 1 0 2.545196 -0.207526 0.240688 14 1 0 0.606411 -1.335811 1.434399 15 1 0 -0.606892 -1.335949 -1.434393 16 1 0 0.889441 1.296886 1.245733 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2990732 4.2344551 2.7648615 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.8758555838 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: "H:\Transition structures\Exercise_1_minimum_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000023 0.001666 -0.000055 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.775657095413E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002079558 -0.001156017 -0.000163201 2 6 -0.000092843 -0.000119370 0.000620054 3 6 -0.000438768 0.000337515 -0.000317821 4 6 0.001505939 -0.000274054 -0.001825212 5 6 0.001960659 0.005731221 0.002835887 6 6 -0.004506779 -0.004732825 -0.001433711 7 1 0.000320545 -0.000160859 0.001373708 8 1 0.000177210 -0.000418199 -0.000418543 9 1 -0.000852151 0.000367717 -0.001077847 10 1 -0.000162544 0.000050510 -0.000712906 11 1 -0.000027419 -0.001134073 0.000741541 12 1 0.000455378 -0.000161607 0.000539064 13 1 0.000027451 0.001147490 -0.000742882 14 1 -0.000876748 0.000500335 -0.000529194 15 1 -0.000173236 -0.000088428 0.001130799 16 1 0.000603746 0.000110645 -0.000019737 ------------------------------------------------------------------- Cartesian Forces: Max 0.005731221 RMS 0.001540135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006233557 RMS 0.000894139 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= -6.90D-04 DEPred=-8.35D-04 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 2.2301D+00 1.0743D+00 Trust test= 8.26D-01 RLast= 3.58D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00411 0.00778 0.01153 0.01297 0.02607 Eigenvalues --- 0.02769 0.04079 0.04914 0.05305 0.05386 Eigenvalues --- 0.05613 0.06424 0.06537 0.06769 0.06837 Eigenvalues --- 0.07292 0.07660 0.08930 0.08947 0.09885 Eigenvalues --- 0.12316 0.13083 0.13524 0.14698 0.17563 Eigenvalues --- 0.21916 0.28173 0.29165 0.29547 0.30658 Eigenvalues --- 0.30840 0.31023 0.31383 0.31385 0.31389 Eigenvalues --- 0.31403 0.31417 0.31469 0.31471 0.31518 Eigenvalues --- 0.32015 0.58619 RFO step: Lambda=-6.14599600D-04 EMin= 4.11326576D-03 Quartic linear search produced a step of -0.07253. Iteration 1 RMS(Cart)= 0.02389294 RMS(Int)= 0.00033761 Iteration 2 RMS(Cart)= 0.00037410 RMS(Int)= 0.00005807 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99523 -0.00009 -0.00043 -0.00283 -0.00329 2.99195 R2 2.82218 0.00149 0.00041 0.00100 0.00143 2.82361 R3 2.08015 0.00068 0.00030 0.00168 0.00198 2.08213 R4 2.07165 0.00114 0.00043 0.00240 0.00283 2.07448 R5 2.94424 0.00134 0.00052 -0.00216 -0.00168 2.94256 R6 2.09049 0.00001 0.00009 -0.00014 -0.00005 2.09044 R7 2.07938 0.00054 0.00013 0.00149 0.00162 2.08100 R8 2.99528 -0.00009 -0.00042 -0.00288 -0.00333 2.99195 R9 2.07938 0.00054 0.00012 0.00150 0.00162 2.08100 R10 2.09049 0.00001 0.00009 -0.00014 -0.00005 2.09043 R11 2.82210 0.00150 0.00040 0.00104 0.00147 2.82357 R12 2.08020 0.00067 0.00029 0.00166 0.00195 2.08216 R13 2.07159 0.00116 0.00043 0.00244 0.00287 2.07446 R14 2.56729 0.00623 0.00195 0.00350 0.00549 2.57278 R15 2.04200 0.00101 0.00130 -0.00292 -0.00161 2.04039 R16 2.04192 0.00102 0.00130 -0.00286 -0.00156 2.04036 A1 1.70202 0.00034 0.00007 0.01306 0.01301 1.71503 A2 1.93682 -0.00066 0.00036 -0.00591 -0.00556 1.93126 A3 1.93973 0.00024 0.00098 -0.00852 -0.00747 1.93226 A4 1.99695 0.00006 -0.00049 0.00076 0.00031 1.99726 A5 2.01509 -0.00026 -0.00015 -0.00496 -0.00503 2.01006 A6 1.87021 0.00024 -0.00061 0.00482 0.00417 1.87438 A7 2.02201 0.00079 -0.00081 0.01046 0.00939 2.03140 A8 1.87675 -0.00030 0.00047 -0.00098 -0.00049 1.87626 A9 1.90380 -0.00065 0.00033 -0.01203 -0.01160 1.89220 A10 1.88998 -0.00005 -0.00020 0.00392 0.00374 1.89372 A11 1.90519 -0.00008 0.00050 -0.00470 -0.00408 1.90111 A12 1.85926 0.00026 -0.00028 0.00316 0.00285 1.86211 A13 2.02204 0.00078 -0.00081 0.01043 0.00936 2.03140 A14 1.90518 -0.00008 0.00050 -0.00471 -0.00409 1.90109 A15 1.89001 -0.00004 -0.00021 0.00395 0.00377 1.89378 A16 1.90373 -0.00065 0.00034 -0.01199 -0.01157 1.89216 A17 1.87677 -0.00030 0.00047 -0.00099 -0.00050 1.87626 A18 1.85926 0.00026 -0.00027 0.00315 0.00284 1.86210 A19 1.70202 0.00034 0.00006 0.01308 0.01302 1.71504 A20 1.93675 -0.00065 0.00036 -0.00581 -0.00546 1.93128 A21 1.93974 0.00024 0.00099 -0.00860 -0.00754 1.93220 A22 1.99694 0.00006 -0.00049 0.00083 0.00037 1.99731 A23 2.01517 -0.00026 -0.00014 -0.00508 -0.00513 2.01003 A24 1.87022 0.00024 -0.00061 0.00482 0.00417 1.87439 A25 1.91774 0.00013 0.00133 0.00544 0.00668 1.92442 A26 2.04985 -0.00016 -0.00043 0.00270 0.00231 2.05216 A27 2.16648 -0.00053 -0.00109 -0.00576 -0.00684 2.15965 A28 1.91752 0.00014 0.00131 0.00556 0.00679 1.92431 A29 2.04995 -0.00016 -0.00042 0.00265 0.00227 2.05221 A30 2.16669 -0.00054 -0.00108 -0.00591 -0.00697 2.15972 D1 -0.80805 0.00006 -0.00327 0.03434 0.03110 -0.77695 D2 1.30810 0.00029 -0.00371 0.04561 0.04190 1.35000 D3 -2.96540 0.00011 -0.00361 0.04266 0.03910 -2.92631 D4 1.28303 0.00006 -0.00364 0.03976 0.03609 1.31912 D5 -2.88400 0.00029 -0.00409 0.05103 0.04689 -2.83711 D6 -0.87432 0.00011 -0.00399 0.04808 0.04409 -0.83023 D7 -2.92085 0.00008 -0.00352 0.03636 0.03287 -2.88798 D8 -0.80470 0.00031 -0.00396 0.04763 0.04367 -0.76103 D9 1.20498 0.00014 -0.00386 0.04468 0.04087 1.24585 D10 1.20440 -0.00135 -0.00127 -0.01771 -0.01903 1.18537 D11 -1.40208 -0.00026 -0.00065 -0.01948 -0.02015 -1.42223 D12 -0.84032 -0.00080 -0.00155 -0.01867 -0.02024 -0.86056 D13 2.83638 0.00029 -0.00093 -0.02045 -0.02136 2.81502 D14 -3.02357 -0.00097 -0.00013 -0.02180 -0.02197 -3.04554 D15 0.65313 0.00012 0.00049 -0.02357 -0.02309 0.63004 D16 0.75318 -0.00005 0.00585 -0.04955 -0.04369 0.70949 D17 2.90972 -0.00040 0.00610 -0.06167 -0.05558 2.85415 D18 -1.35594 -0.00015 0.00593 -0.05830 -0.05236 -1.40829 D19 -1.35587 -0.00016 0.00593 -0.05831 -0.05237 -1.40824 D20 0.80067 -0.00051 0.00618 -0.07043 -0.06426 0.73642 D21 2.81820 -0.00026 0.00602 -0.06706 -0.06103 2.75716 D22 2.90980 -0.00040 0.00610 -0.06169 -0.05560 2.85421 D23 -1.21684 -0.00075 0.00635 -0.07381 -0.06748 -1.28432 D24 0.80069 -0.00051 0.00619 -0.07044 -0.06426 0.73643 D25 -0.80780 0.00005 -0.00327 0.03423 0.03099 -0.77681 D26 1.28323 0.00005 -0.00366 0.03977 0.03609 1.31933 D27 -2.92069 0.00008 -0.00353 0.03640 0.03289 -2.88779 D28 -2.96510 0.00011 -0.00361 0.04255 0.03899 -2.92611 D29 -0.87407 0.00011 -0.00400 0.04810 0.04409 -0.82997 D30 1.20520 0.00014 -0.00388 0.04472 0.04090 1.24609 D31 1.30843 0.00028 -0.00372 0.04550 0.04179 1.35022 D32 -2.88372 0.00029 -0.00411 0.05105 0.04689 -2.83683 D33 -0.80446 0.00031 -0.00398 0.04767 0.04370 -0.76076 D34 1.20431 -0.00134 -0.00125 -0.01768 -0.01898 1.18533 D35 -1.40196 -0.00026 -0.00062 -0.01963 -0.02027 -1.42223 D36 -0.84032 -0.00080 -0.00151 -0.01881 -0.02033 -0.86066 D37 2.83659 0.00028 -0.00088 -0.02075 -0.02162 2.81497 D38 -3.02363 -0.00097 -0.00010 -0.02189 -0.02203 -3.04566 D39 0.65328 0.00012 0.00054 -0.02384 -0.02332 0.62996 D40 -1.61294 0.00201 0.00412 0.01547 0.01967 -1.59327 D41 0.95018 0.00099 0.00377 0.02093 0.02471 0.97490 D42 0.95001 0.00100 0.00376 0.02108 0.02485 0.97486 D43 -2.77005 -0.00002 0.00341 0.02654 0.02990 -2.74016 Item Value Threshold Converged? Maximum Force 0.006234 0.000450 NO RMS Force 0.000894 0.000300 NO Maximum Displacement 0.089787 0.001800 NO RMS Displacement 0.023854 0.001200 NO Predicted change in Energy=-3.362581D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.488266 -0.974832 0.008473 2 6 0 -1.909360 -0.913535 -0.091721 3 6 0 -1.258008 0.488663 0.093348 4 6 0 -1.874678 1.407134 1.225992 5 6 0 -3.320196 1.175052 0.927405 6 6 0 -3.660551 -0.111281 1.215623 7 1 0 -0.183552 0.359279 0.297034 8 1 0 -1.500476 -1.594885 0.677881 9 1 0 -1.606671 -1.321832 -1.068630 10 1 0 -3.951622 -0.575086 -0.907771 11 1 0 -3.830000 -2.011686 0.123565 12 1 0 -1.554165 1.063353 2.222543 13 1 0 -1.535192 2.444830 1.111933 14 1 0 -3.763374 1.747540 0.126366 15 1 0 -3.512930 -0.568457 2.182562 16 1 0 -1.336025 1.040897 -0.861980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583269 0.000000 3 C 2.668908 1.557135 0.000000 4 C 3.124064 2.668909 1.583273 0.000000 5 C 2.344075 2.718690 2.327961 1.494168 0.000000 6 C 1.494192 2.327967 2.718758 2.344149 1.361457 7 H 3.575508 2.179358 1.101220 2.195648 3.301726 8 H 2.187209 1.106215 2.177531 3.074503 3.323582 9 H 2.195669 1.101216 2.179370 3.575524 3.626949 10 H 1.101816 2.225156 3.064206 3.577127 2.613341 11 H 1.097768 2.222868 3.587171 4.089860 3.325862 12 H 3.577297 3.064322 2.225185 1.101829 2.192881 13 H 4.089769 3.587116 2.222822 1.097759 2.198324 14 H 2.738776 3.250577 2.804055 2.211838 1.079729 15 H 2.211879 2.804082 3.250690 2.738951 2.156940 16 H 3.074573 2.177571 1.106210 2.187214 2.675226 6 7 8 9 10 6 C 0.000000 7 H 3.626949 0.000000 8 H 2.675102 2.387068 0.000000 9 H 3.301767 2.591610 1.770913 0.000000 10 H 2.192861 4.064843 3.092313 2.466233 0.000000 11 H 2.198372 4.352947 2.430570 2.615419 1.772644 12 H 2.613526 2.466148 3.074914 4.064934 4.269795 13 H 3.325900 2.615438 4.063115 4.352897 4.363282 14 H 2.156912 3.843374 4.073903 3.937059 2.549405 15 H 1.079710 3.937089 2.714330 3.843390 3.121322 16 H 3.323758 1.770906 3.057051 2.387142 3.074874 11 12 13 14 15 11 H 0.000000 12 H 4.363599 0.000000 13 H 5.109163 1.772651 0.000000 14 H 3.759818 3.121327 2.534236 0.000000 15 H 2.534346 2.549738 3.759999 3.107170 0.000000 16 H 4.063185 3.092308 2.430438 2.714443 4.074085 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 -1.548518 -0.197636 0.205063 2 6 0 -0.764610 1.132275 -0.146458 3 6 0 0.764732 1.132217 0.146427 4 6 0 1.548518 -0.197795 -0.204997 5 6 0 0.574856 -1.177721 0.364448 6 6 0 -0.575016 -1.177691 -0.364496 7 1 0 1.232896 1.966352 -0.399217 8 1 0 -0.915701 1.332615 -1.223838 9 1 0 -1.232706 1.966524 0.399061 10 1 0 -1.698614 -0.284210 1.293170 11 1 0 -2.540913 -0.198897 -0.264239 12 1 0 1.698799 -0.284384 -1.293089 13 1 0 2.540820 -0.199140 0.264482 14 1 0 0.610250 -1.356711 1.428648 15 1 0 -0.610506 -1.356714 -1.428669 16 1 0 0.915907 1.332674 1.223768 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2701073 4.2281310 2.7455972 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.7062041704 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: "H:\Transition structures\Exercise_1_minimum_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000643 -0.000011 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.771564875037E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000544583 0.000190977 0.000232978 2 6 -0.000367607 -0.000104425 0.000565727 3 6 -0.000507933 0.000445534 -0.000068475 4 6 -0.000074379 -0.000375455 -0.000486529 5 6 0.002227546 0.002506318 0.001578827 6 6 -0.001728109 -0.002701106 -0.001869770 7 1 0.000454520 -0.000211344 0.000621225 8 1 0.000156011 0.000066521 -0.000354644 9 1 -0.000199768 0.000111891 -0.000765929 10 1 -0.000339405 -0.000074826 -0.000080952 11 1 -0.000406106 -0.000446751 0.000486556 12 1 -0.000025960 0.000215348 0.000275741 13 1 -0.000279411 0.000722522 -0.000096214 14 1 -0.000343177 0.000574630 -0.001344884 15 1 0.000599976 -0.000675744 0.001204712 16 1 0.000289219 -0.000244090 0.000101631 ------------------------------------------------------------------- Cartesian Forces: Max 0.002701106 RMS 0.000875386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003205353 RMS 0.000485345 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 4 5 6 DE= -4.09D-04 DEPred=-3.36D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 2.2301D+00 7.8261D-01 Trust test= 1.22D+00 RLast= 2.61D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00219 0.00767 0.01277 0.01354 0.02609 Eigenvalues --- 0.02774 0.04030 0.04894 0.05276 0.05355 Eigenvalues --- 0.05610 0.06469 0.06502 0.06799 0.06900 Eigenvalues --- 0.07283 0.08130 0.09027 0.09094 0.09945 Eigenvalues --- 0.12385 0.13113 0.13595 0.14827 0.17892 Eigenvalues --- 0.21932 0.28501 0.29326 0.29551 0.30840 Eigenvalues --- 0.31022 0.31253 0.31383 0.31385 0.31389 Eigenvalues --- 0.31403 0.31469 0.31471 0.31490 0.31807 Eigenvalues --- 0.33404 0.58111 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.03168481D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.47148 -0.47148 Iteration 1 RMS(Cart)= 0.03907349 RMS(Int)= 0.00090745 Iteration 2 RMS(Cart)= 0.00106916 RMS(Int)= 0.00023538 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00023538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99195 0.00007 -0.00155 0.00235 0.00067 2.99262 R2 2.82361 -0.00060 0.00068 -0.00703 -0.00618 2.81744 R3 2.08213 0.00018 0.00093 0.00027 0.00120 2.08333 R4 2.07448 0.00060 0.00133 0.00193 0.00326 2.07774 R5 2.94256 0.00073 -0.00079 0.00316 0.00214 2.94470 R6 2.09044 -0.00023 -0.00002 -0.00136 -0.00138 2.08907 R7 2.08100 0.00058 0.00076 0.00281 0.00357 2.08457 R8 2.99195 0.00008 -0.00157 0.00234 0.00065 2.99260 R9 2.08100 0.00058 0.00076 0.00281 0.00357 2.08458 R10 2.09043 -0.00023 -0.00003 -0.00135 -0.00138 2.08906 R11 2.82357 -0.00059 0.00069 -0.00699 -0.00612 2.81745 R12 2.08216 0.00017 0.00092 0.00023 0.00115 2.08331 R13 2.07446 0.00061 0.00135 0.00197 0.00332 2.07779 R14 2.57278 0.00321 0.00259 0.00690 0.00966 2.58244 R15 2.04039 0.00144 -0.00076 0.00239 0.00163 2.04202 R16 2.04036 0.00145 -0.00074 0.00243 0.00169 2.04205 A1 1.71503 -0.00032 0.00613 -0.00043 0.00508 1.72012 A2 1.93126 0.00007 -0.00262 0.00355 0.00103 1.93229 A3 1.93226 0.00049 -0.00352 -0.00002 -0.00328 1.92898 A4 1.99726 0.00006 0.00015 -0.00002 0.00028 1.99754 A5 2.01006 -0.00019 -0.00237 -0.00567 -0.00784 2.00222 A6 1.87438 -0.00008 0.00197 0.00266 0.00452 1.87890 A7 2.03140 0.00037 0.00443 0.01229 0.01566 2.04706 A8 1.87626 -0.00007 -0.00023 -0.00217 -0.00224 1.87402 A9 1.89220 -0.00017 -0.00547 -0.00630 -0.01136 1.88084 A10 1.89372 -0.00017 0.00177 -0.00215 -0.00014 1.89358 A11 1.90111 -0.00009 -0.00193 -0.00373 -0.00526 1.89585 A12 1.86211 0.00012 0.00134 0.00139 0.00256 1.86467 A13 2.03140 0.00037 0.00441 0.01231 0.01567 2.04707 A14 1.90109 -0.00009 -0.00193 -0.00374 -0.00527 1.89582 A15 1.89378 -0.00017 0.00178 -0.00219 -0.00017 1.89361 A16 1.89216 -0.00017 -0.00545 -0.00627 -0.01131 1.88085 A17 1.87626 -0.00007 -0.00024 -0.00218 -0.00225 1.87402 A18 1.86210 0.00012 0.00134 0.00138 0.00255 1.86465 A19 1.71504 -0.00032 0.00614 -0.00039 0.00513 1.72017 A20 1.93128 0.00007 -0.00258 0.00356 0.00108 1.93236 A21 1.93220 0.00050 -0.00355 0.00000 -0.00329 1.92891 A22 1.99731 0.00006 0.00018 -0.00004 0.00029 1.99760 A23 2.01003 -0.00019 -0.00242 -0.00570 -0.00792 2.00211 A24 1.87439 -0.00008 0.00197 0.00265 0.00451 1.87890 A25 1.92442 0.00022 0.00315 -0.00320 -0.00022 1.92421 A26 2.05216 -0.00004 0.00109 -0.00211 -0.00103 2.05114 A27 2.15965 -0.00030 -0.00322 -0.00245 -0.00566 2.15398 A28 1.92431 0.00022 0.00320 -0.00307 -0.00005 1.92426 A29 2.05221 -0.00005 0.00107 -0.00214 -0.00108 2.05113 A30 2.15972 -0.00030 -0.00329 -0.00252 -0.00580 2.15392 D1 -0.77695 0.00005 0.01466 0.03923 0.05396 -0.72299 D2 1.35000 0.00003 0.01976 0.04308 0.06278 1.41278 D3 -2.92631 0.00005 0.01843 0.04042 0.05897 -2.86733 D4 1.31912 -0.00002 0.01702 0.04036 0.05734 1.37646 D5 -2.83711 -0.00005 0.02211 0.04421 0.06615 -2.77095 D6 -0.83023 -0.00003 0.02079 0.04155 0.06235 -0.76788 D7 -2.88798 0.00024 0.01550 0.04594 0.06152 -2.82646 D8 -0.76103 0.00022 0.02059 0.04978 0.07034 -0.69069 D9 1.24585 0.00023 0.01927 0.04713 0.06653 1.31238 D10 1.18537 -0.00048 -0.00897 -0.00300 -0.01214 1.17323 D11 -1.42223 -0.00019 -0.00950 0.01047 0.00093 -1.42130 D12 -0.86056 -0.00040 -0.00954 -0.00689 -0.01645 -0.87701 D13 2.81502 -0.00010 -0.01007 0.00658 -0.00337 2.81165 D14 -3.04554 -0.00018 -0.01036 -0.00561 -0.01615 -3.06169 D15 0.63004 0.00012 -0.01089 0.00786 -0.00308 0.62696 D16 0.70949 -0.00017 -0.02060 -0.06239 -0.08313 0.62636 D17 2.85415 -0.00020 -0.02620 -0.06480 -0.09115 2.76300 D18 -1.40829 -0.00020 -0.02468 -0.06636 -0.09105 -1.49934 D19 -1.40824 -0.00020 -0.02469 -0.06637 -0.09107 -1.49931 D20 0.73642 -0.00023 -0.03030 -0.06879 -0.09909 0.63733 D21 2.75716 -0.00023 -0.02878 -0.07034 -0.09899 2.65818 D22 2.85421 -0.00020 -0.02621 -0.06486 -0.09121 2.76300 D23 -1.28432 -0.00023 -0.03182 -0.06727 -0.09923 -1.38355 D24 0.73643 -0.00023 -0.03030 -0.06882 -0.09913 0.63730 D25 -0.77681 0.00005 0.01461 0.03919 0.05386 -0.72296 D26 1.31933 -0.00002 0.01702 0.04031 0.05729 1.37661 D27 -2.88779 0.00024 0.01551 0.04589 0.06149 -2.82631 D28 -2.92611 0.00005 0.01838 0.04034 0.05884 -2.86727 D29 -0.82997 -0.00003 0.02079 0.04147 0.06227 -0.76770 D30 1.24609 0.00023 0.01928 0.04705 0.06647 1.31256 D31 1.35022 0.00003 0.01970 0.04300 0.06264 1.41286 D32 -2.83683 -0.00005 0.02211 0.04412 0.06607 -2.77076 D33 -0.76076 0.00021 0.02060 0.04971 0.07027 -0.69049 D34 1.18533 -0.00049 -0.00895 -0.00308 -0.01220 1.17312 D35 -1.42223 -0.00019 -0.00956 0.01039 0.00080 -1.42143 D36 -0.86066 -0.00040 -0.00959 -0.00699 -0.01660 -0.87725 D37 2.81497 -0.00010 -0.01019 0.00649 -0.00359 2.81137 D38 -3.04566 -0.00018 -0.01039 -0.00565 -0.01623 -3.06189 D39 0.62996 0.00012 -0.01099 0.00783 -0.00322 0.62674 D40 -1.59327 -0.00009 0.00927 -0.02471 -0.01522 -1.60849 D41 0.97490 -0.00030 0.01165 -0.03905 -0.02733 0.94757 D42 0.97486 -0.00030 0.01172 -0.03908 -0.02729 0.94757 D43 -2.74016 -0.00051 0.01410 -0.05343 -0.03940 -2.77955 Item Value Threshold Converged? Maximum Force 0.003205 0.000450 NO RMS Force 0.000485 0.000300 NO Maximum Displacement 0.151539 0.001800 NO RMS Displacement 0.039018 0.001200 NO Predicted change in Energy=-2.054184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.495024 -0.981980 0.020333 2 6 0 -1.918943 -0.906290 -0.114247 3 6 0 -1.248119 0.481263 0.115728 4 6 0 -1.882425 1.419890 1.222286 5 6 0 -3.322160 1.176790 0.920732 6 6 0 -3.657035 -0.113558 1.221352 7 1 0 -0.188468 0.321218 0.377225 8 1 0 -1.491085 -1.626510 0.607084 9 1 0 -1.649591 -1.265119 -1.121983 10 1 0 -3.983028 -0.597126 -0.890238 11 1 0 -3.820527 -2.023065 0.158451 12 1 0 -1.567348 1.102739 2.230013 13 1 0 -1.552393 2.459204 1.081422 14 1 0 -3.761596 1.730667 0.103547 15 1 0 -3.485644 -0.562741 2.189116 16 1 0 -1.261681 1.039773 -0.838196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583626 0.000000 3 C 2.683051 1.558267 0.000000 4 C 3.132754 2.683052 1.583615 0.000000 5 C 2.345398 2.716509 2.330974 1.490930 0.000000 6 C 1.490923 2.330924 2.716449 2.345358 1.366570 7 H 3.571975 2.177811 1.103111 2.188766 3.293544 8 H 2.185284 1.105486 2.177882 3.132439 3.362991 9 H 2.188762 1.103106 2.177833 3.571986 3.596261 10 H 1.102452 2.226700 3.107188 3.597728 2.619759 11 H 1.099494 2.222065 3.590372 4.091690 3.326938 12 H 3.597871 3.107309 2.226733 1.102439 2.190678 13 H 4.091635 3.590339 2.222026 1.099517 2.191457 14 H 2.726984 3.224337 2.806908 2.208947 1.080590 15 H 2.208952 2.806787 3.224190 2.726884 2.159049 16 H 3.132472 2.177902 1.105481 2.185268 2.712596 6 7 8 9 10 6 C 0.000000 7 H 3.596183 0.000000 8 H 2.712506 2.354419 0.000000 9 H 3.293500 2.626588 1.773528 0.000000 10 H 2.190644 4.104692 3.084054 2.438206 0.000000 11 H 2.191507 4.328438 2.405167 2.631912 1.777487 12 H 2.619841 2.438218 3.176242 4.104801 4.296629 13 H 3.326891 2.631951 4.113613 4.328397 4.374539 14 H 2.159071 3.850804 4.084044 3.864871 2.540721 15 H 1.080605 3.864673 2.759111 3.850688 3.119454 16 H 3.362979 1.773514 3.041468 2.354472 3.176142 11 12 13 14 15 11 H 0.000000 12 H 4.374795 0.000000 13 H 5.107548 1.777493 0.000000 14 H 3.754597 3.119436 2.523408 0.000000 15 H 2.523547 2.540739 3.754544 3.112149 0.000000 16 H 4.113633 3.084040 2.405043 2.759310 4.083954 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 -1.554479 -0.204889 0.192709 2 6 0 -0.769580 1.134071 -0.121924 3 6 0 0.769487 1.134117 0.121935 4 6 0 1.554478 -0.204776 -0.192694 5 6 0 0.573312 -1.175110 0.371785 6 6 0 -0.573224 -1.175085 -0.371834 7 1 0 1.221733 1.939177 -0.481561 8 1 0 -0.956640 1.384997 -1.182180 9 1 0 -1.221906 1.939089 0.481556 10 1 0 -1.727975 -0.309692 1.276367 11 1 0 -2.535715 -0.202130 -0.303331 12 1 0 1.728157 -0.309559 -1.276312 13 1 0 2.535654 -0.201953 0.303514 14 1 0 0.589776 -1.337568 1.439966 15 1 0 -0.589616 -1.337408 -1.440052 16 1 0 0.956566 1.385078 1.182174 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2788067 4.2070727 2.7337668 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.6075366024 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: "H:\Transition structures\Exercise_1_minimum_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000564 -0.000043 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.769697242333E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 1.0036 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 0.000295993 -0.000343671 0.000126868 2 6 -0.000353262 -0.000575765 -0.000421915 3 6 0.000505579 0.000512342 0.000340337 4 6 0.000193021 0.000174954 -0.000409037 5 6 -0.000444443 -0.004097643 0.001610961 6 6 0.000780309 0.003960921 -0.001793467 7 1 0.000004852 -0.000219808 -0.000147478 8 1 0.000175267 0.000170564 -0.000146763 9 1 0.000233534 0.000128281 0.000013812 10 1 -0.000115877 -0.000387805 0.000169413 11 1 -0.000333378 0.000039535 -0.000274191 12 1 0.000034577 0.000414062 -0.000123024 13 1 0.000069087 0.000058109 0.000428986 14 1 -0.000757913 0.000792486 -0.000428689 15 1 -0.000370048 -0.000353465 0.001056316 16 1 0.000082702 -0.000273096 -0.000002128 ------------------------------------------------------------------- Cartesian Forces: Max 0.004097643 RMS 0.000964487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002956040 RMS 0.000407531 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 6 7 DE= -1.87D-04 DEPred=-2.05D-04 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 3.94D-01 DXNew= 2.2301D+00 1.1828D+00 Trust test= 9.09D-01 RLast= 3.94D-01 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00177 0.00759 0.01293 0.01504 0.02583 Eigenvalues --- 0.02782 0.03991 0.04877 0.05237 0.05352 Eigenvalues --- 0.05614 0.06523 0.06571 0.06810 0.06947 Eigenvalues --- 0.07293 0.08138 0.09166 0.09298 0.10112 Eigenvalues --- 0.12467 0.13118 0.13557 0.14922 0.17910 Eigenvalues --- 0.21949 0.28736 0.29561 0.30569 0.30840 Eigenvalues --- 0.31238 0.31383 0.31385 0.31388 0.31393 Eigenvalues --- 0.31455 0.31470 0.31471 0.31798 0.32043 Eigenvalues --- 0.32958 0.62378 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.78515869D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83836 0.39058 -0.22894 Iteration 1 RMS(Cart)= 0.00646873 RMS(Int)= 0.00004552 Iteration 2 RMS(Cart)= 0.00002472 RMS(Int)= 0.00004017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99262 0.00038 -0.00086 0.00166 0.00079 2.99341 R2 2.81744 0.00055 0.00133 -0.00015 0.00119 2.81862 R3 2.08333 -0.00022 0.00026 -0.00086 -0.00060 2.08274 R4 2.07774 0.00003 0.00012 0.00027 0.00039 2.07813 R5 2.94470 0.00034 -0.00073 0.00148 0.00071 2.94541 R6 2.08907 -0.00014 0.00021 -0.00089 -0.00067 2.08839 R7 2.08457 0.00000 -0.00021 0.00067 0.00046 2.08503 R8 2.99260 0.00038 -0.00087 0.00167 0.00079 2.99339 R9 2.08458 0.00000 -0.00021 0.00067 0.00046 2.08504 R10 2.08906 -0.00014 0.00021 -0.00088 -0.00067 2.08839 R11 2.81745 0.00055 0.00133 -0.00013 0.00120 2.81865 R12 2.08331 -0.00022 0.00026 -0.00086 -0.00060 2.08271 R13 2.07779 0.00002 0.00012 0.00026 0.00038 2.07816 R14 2.58244 -0.00296 -0.00030 -0.00562 -0.00588 2.57656 R15 2.04202 0.00104 -0.00063 0.00402 0.00339 2.04541 R16 2.04205 0.00103 -0.00063 0.00402 0.00339 2.04543 A1 1.72012 0.00002 0.00216 0.00040 0.00246 1.72257 A2 1.93229 0.00008 -0.00144 0.00183 0.00041 1.93269 A3 1.92898 0.00016 -0.00118 0.00286 0.00173 1.93070 A4 1.99754 -0.00014 0.00003 -0.00063 -0.00059 1.99695 A5 2.00222 0.00017 0.00012 -0.00041 -0.00024 2.00198 A6 1.87890 -0.00025 0.00022 -0.00330 -0.00309 1.87581 A7 2.04706 -0.00021 -0.00038 0.00276 0.00221 2.04927 A8 1.87402 0.00031 0.00025 0.00059 0.00087 1.87489 A9 1.88084 0.00015 -0.00082 0.00155 0.00079 1.88163 A10 1.89358 -0.00021 0.00088 -0.00278 -0.00188 1.89170 A11 1.89585 0.00002 -0.00009 -0.00214 -0.00214 1.89371 A12 1.86467 -0.00005 0.00024 -0.00016 0.00005 1.86472 A13 2.04707 -0.00021 -0.00039 0.00276 0.00220 2.04927 A14 1.89582 0.00002 -0.00009 -0.00213 -0.00213 1.89369 A15 1.89361 -0.00021 0.00089 -0.00281 -0.00190 1.89171 A16 1.88085 0.00015 -0.00082 0.00155 0.00079 1.88164 A17 1.87402 0.00031 0.00025 0.00060 0.00088 1.87489 A18 1.86465 -0.00005 0.00024 -0.00015 0.00006 1.86471 A19 1.72017 0.00002 0.00215 0.00039 0.00244 1.72261 A20 1.93236 0.00008 -0.00142 0.00178 0.00037 1.93273 A21 1.92891 0.00016 -0.00119 0.00292 0.00177 1.93068 A22 1.99760 -0.00014 0.00004 -0.00067 -0.00062 1.99698 A23 2.00211 0.00018 0.00010 -0.00035 -0.00020 2.00192 A24 1.87890 -0.00025 0.00023 -0.00330 -0.00310 1.87580 A25 1.92421 0.00044 0.00157 0.00144 0.00295 1.92716 A26 2.05114 -0.00019 0.00070 -0.00049 0.00022 2.05135 A27 2.15398 -0.00012 -0.00065 0.00114 0.00051 2.15450 A28 1.92426 0.00044 0.00156 0.00144 0.00295 1.92721 A29 2.05113 -0.00019 0.00069 -0.00051 0.00020 2.05133 A30 2.15392 -0.00011 -0.00066 0.00115 0.00051 2.15444 D1 -0.72299 0.00031 -0.00160 0.01240 0.01083 -0.71216 D2 1.41278 0.00014 -0.00055 0.01113 0.01059 1.42337 D3 -2.86733 0.00030 -0.00058 0.01201 0.01147 -2.85587 D4 1.37646 0.00019 -0.00100 0.01262 0.01161 1.38807 D5 -2.77095 0.00002 0.00004 0.01135 0.01137 -2.75959 D6 -0.76788 0.00019 0.00002 0.01222 0.01225 -0.75564 D7 -2.82646 0.00004 -0.00242 0.01152 0.00913 -2.81734 D8 -0.69069 -0.00014 -0.00137 0.01025 0.00888 -0.68181 D9 1.31238 0.00003 -0.00140 0.01113 0.00976 1.32214 D10 1.17323 0.00003 -0.00239 -0.00256 -0.00497 1.16826 D11 -1.42130 -0.00016 -0.00476 -0.00630 -0.01105 -1.43235 D12 -0.87701 -0.00002 -0.00198 -0.00469 -0.00666 -0.88367 D13 2.81165 -0.00021 -0.00435 -0.00842 -0.01274 2.79890 D14 -3.06169 0.00030 -0.00242 0.00087 -0.00157 -3.06327 D15 0.62696 0.00011 -0.00479 -0.00286 -0.00766 0.61931 D16 0.62636 0.00008 0.00343 -0.01744 -0.01399 0.61237 D17 2.76300 0.00015 0.00201 -0.01510 -0.01310 2.74990 D18 -1.49934 -0.00001 0.00273 -0.01792 -0.01517 -1.51451 D19 -1.49931 -0.00001 0.00273 -0.01794 -0.01519 -1.51450 D20 0.63733 0.00006 0.00131 -0.01561 -0.01430 0.62303 D21 2.65818 -0.00011 0.00203 -0.01842 -0.01638 2.64180 D22 2.76300 0.00015 0.00202 -0.01512 -0.01311 2.74989 D23 -1.38355 0.00022 0.00059 -0.01278 -0.01221 -1.39576 D24 0.63730 0.00006 0.00131 -0.01560 -0.01429 0.62301 D25 -0.72296 0.00031 -0.00161 0.01239 0.01081 -0.71215 D26 1.37661 0.00019 -0.00100 0.01254 0.01154 1.38815 D27 -2.82631 0.00003 -0.00241 0.01143 0.00905 -2.81726 D28 -2.86727 0.00031 -0.00058 0.01198 0.01143 -2.85584 D29 -0.76770 0.00019 0.00003 0.01212 0.01216 -0.75554 D30 1.31256 0.00003 -0.00138 0.01102 0.00967 1.32223 D31 1.41286 0.00014 -0.00056 0.01108 0.01054 1.42339 D32 -2.77076 0.00002 0.00006 0.01123 0.01126 -2.75949 D33 -0.69049 -0.00014 -0.00135 0.01013 0.00877 -0.68172 D34 1.17312 0.00003 -0.00237 -0.00255 -0.00494 1.16819 D35 -1.42143 -0.00016 -0.00477 -0.00629 -0.01106 -1.43249 D36 -0.87725 -0.00002 -0.00197 -0.00459 -0.00656 -0.88381 D37 2.81137 -0.00021 -0.00437 -0.00833 -0.01268 2.79869 D38 -3.06189 0.00031 -0.00242 0.00097 -0.00148 -3.06337 D39 0.62674 0.00011 -0.00482 -0.00278 -0.00760 0.61914 D40 -1.60849 0.00012 0.00696 -0.00372 0.00330 -1.60519 D41 0.94757 0.00031 0.01007 -0.00033 0.00977 0.95734 D42 0.94757 0.00031 0.01010 -0.00031 0.00981 0.95739 D43 -2.77955 0.00051 0.01321 0.00308 0.01628 -2.76327 Item Value Threshold Converged? Maximum Force 0.002956 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.024030 0.001800 NO RMS Displacement 0.006466 0.001200 NO Predicted change in Energy=-3.910203D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.494550 -0.983997 0.021976 2 6 0 -1.918695 -0.905877 -0.118634 3 6 0 -1.244882 0.479503 0.118160 4 6 0 -1.882430 1.421731 1.220387 5 6 0 -3.322921 1.175591 0.921768 6 6 0 -3.657487 -0.111871 1.220964 7 1 0 -0.187697 0.313302 0.386733 8 1 0 -1.486454 -1.630313 0.595278 9 1 0 -1.652381 -1.256391 -1.130366 10 1 0 -3.986815 -0.604110 -0.888005 11 1 0 -3.819650 -2.025001 0.163237 12 1 0 -1.566742 1.110877 2.229538 13 1 0 -1.554663 2.461701 1.077533 14 1 0 -3.767720 1.733809 0.108071 15 1 0 -3.493017 -0.560595 2.192139 16 1 0 -1.248965 1.036794 -0.836155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.584044 0.000000 3 C 2.685533 1.558644 0.000000 4 C 3.134110 2.685527 1.584035 0.000000 5 C 2.345826 2.717866 2.334218 1.491567 0.000000 6 C 1.491551 2.334174 2.717824 2.345797 1.363456 7 H 3.570898 2.176729 1.103356 2.189912 3.295365 8 H 2.186058 1.105129 2.176539 3.140466 3.369318 9 H 2.189903 1.103351 2.176740 3.570896 3.593952 10 H 1.102136 2.227132 3.115250 3.602470 2.623618 11 H 1.099698 2.223853 3.592214 4.092719 3.326545 12 H 3.602536 3.115297 2.227139 1.102123 2.190574 13 H 4.092700 3.592203 2.223842 1.099716 2.192049 14 H 2.732856 3.230826 2.817463 2.211099 1.082385 15 H 2.211081 2.817336 3.230682 2.732747 2.158035 16 H 3.140484 2.176545 1.105128 2.186051 2.722288 6 7 8 9 10 6 C 0.000000 7 H 3.593906 0.000000 8 H 2.722229 2.346892 0.000000 9 H 3.295319 2.628845 1.773470 0.000000 10 H 2.190550 4.110949 3.083022 2.435937 0.000000 11 H 2.192066 4.325355 2.405461 2.638413 1.775383 12 H 2.623651 2.435943 3.192392 4.110990 4.303139 13 H 3.326517 2.638450 4.120898 4.325341 4.379259 14 H 2.158059 3.861614 4.093759 3.866482 2.550694 15 H 1.082397 3.866306 2.778589 3.861490 3.119778 16 H 3.369295 1.773467 3.036258 2.346914 3.192347 11 12 13 14 15 11 H 0.000000 12 H 4.379375 0.000000 13 H 5.108483 1.775384 0.000000 14 H 3.759574 3.119771 2.523352 0.000000 15 H 2.523414 2.550637 3.759499 3.111767 0.000000 16 H 4.120898 3.083009 2.405414 2.778763 4.093652 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 -1.555494 -0.204953 0.190006 2 6 0 -0.770328 1.135824 -0.118251 3 6 0 0.770267 1.135859 0.118267 4 6 0 1.555492 -0.204871 -0.190003 5 6 0 0.572166 -1.176200 0.370676 6 6 0 -0.572106 -1.176175 -0.370709 7 1 0 1.218329 1.937585 -0.493182 8 1 0 -0.960686 1.395171 -1.175517 9 1 0 -1.218446 1.937509 0.493203 10 1 0 -1.735179 -0.311950 1.272119 11 1 0 -2.535499 -0.203332 -0.308917 12 1 0 1.735268 -0.311836 -1.272091 13 1 0 2.535475 -0.203220 0.309003 14 1 0 0.590450 -1.346105 1.439486 15 1 0 -0.590317 -1.345935 -1.439556 16 1 0 0.960624 1.395212 1.175531 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2699884 4.2060617 2.7282510 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.5554140639 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: "H:\Transition structures\Exercise_1_minimum_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000126 0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.769309189512E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0036 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 0.000242431 -0.000017293 0.000257200 2 6 -0.000705186 -0.000447575 -0.000186824 3 6 0.000126568 0.000670859 0.000512360 4 6 -0.000104915 -0.000023898 -0.000345078 5 6 0.000291251 -0.000340849 0.000107727 6 6 0.000202462 0.000148903 -0.000375513 7 1 -0.000107987 -0.000024582 -0.000078960 8 1 0.000026797 -0.000012724 -0.000029075 9 1 0.000036205 0.000053610 0.000118670 10 1 -0.000046660 -0.000179660 -0.000004892 11 1 -0.000072032 0.000115594 -0.000142077 12 1 0.000082669 0.000162324 -0.000012078 13 1 0.000020946 -0.000102366 0.000173257 14 1 -0.000051833 0.000171417 -0.000174673 15 1 0.000021499 -0.000160651 0.000188326 16 1 0.000037784 -0.000013109 -0.000008370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705186 RMS 0.000225727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571210 RMS 0.000114288 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -3.88D-05 DEPred=-3.91D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 7.29D-02 DXNew= 2.2301D+00 2.1882D-01 Trust test= 9.92D-01 RLast= 7.29D-02 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00167 0.00755 0.01277 0.01527 0.02574 Eigenvalues --- 0.02781 0.03948 0.04877 0.05229 0.05402 Eigenvalues --- 0.05592 0.06521 0.06595 0.06826 0.07026 Eigenvalues --- 0.07312 0.08151 0.09186 0.09205 0.09965 Eigenvalues --- 0.12485 0.13063 0.13604 0.14960 0.17690 Eigenvalues --- 0.21948 0.27763 0.29561 0.29882 0.30840 Eigenvalues --- 0.31176 0.31383 0.31385 0.31389 0.31401 Eigenvalues --- 0.31451 0.31470 0.31471 0.31741 0.32646 Eigenvalues --- 0.36180 0.63337 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.56905306D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19248 -0.10585 -0.13156 0.04493 Iteration 1 RMS(Cart)= 0.00413169 RMS(Int)= 0.00001615 Iteration 2 RMS(Cart)= 0.00001171 RMS(Int)= 0.00001314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99341 -0.00036 0.00036 -0.00144 -0.00110 2.99231 R2 2.81862 -0.00017 -0.00037 -0.00028 -0.00064 2.81799 R3 2.08274 -0.00004 -0.00010 -0.00011 -0.00021 2.08253 R4 2.07813 -0.00011 0.00023 -0.00049 -0.00027 2.07786 R5 2.94541 0.00057 0.00040 0.00206 0.00245 2.94786 R6 2.08839 0.00000 -0.00025 0.00008 -0.00016 2.08823 R7 2.08503 -0.00012 0.00033 -0.00059 -0.00027 2.08476 R8 2.99339 -0.00036 0.00036 -0.00145 -0.00110 2.99229 R9 2.08504 -0.00012 0.00033 -0.00060 -0.00027 2.08477 R10 2.08839 0.00000 -0.00025 0.00009 -0.00016 2.08823 R11 2.81865 -0.00017 -0.00036 -0.00031 -0.00066 2.81800 R12 2.08271 -0.00003 -0.00010 -0.00009 -0.00020 2.08252 R13 2.07816 -0.00011 0.00023 -0.00052 -0.00029 2.07787 R14 2.57656 0.00003 -0.00054 -0.00007 -0.00061 2.57595 R15 2.04541 0.00024 0.00087 0.00027 0.00113 2.04654 R16 2.04543 0.00024 0.00087 0.00026 0.00113 2.04656 A1 1.72257 -0.00017 0.00033 -0.00078 -0.00049 1.72208 A2 1.93269 0.00004 0.00042 -0.00001 0.00042 1.93311 A3 1.93070 0.00012 0.00038 0.00028 0.00067 1.93138 A4 1.99695 0.00006 -0.00010 0.00104 0.00095 1.99790 A5 2.00198 0.00010 -0.00050 0.00102 0.00053 2.00251 A6 1.87581 -0.00014 -0.00039 -0.00145 -0.00184 1.87396 A7 2.04927 0.00004 0.00136 0.00065 0.00196 2.05122 A8 1.87489 0.00003 0.00000 -0.00028 -0.00027 1.87462 A9 1.88163 0.00001 -0.00031 0.00035 0.00007 1.88169 A10 1.89170 -0.00004 -0.00054 -0.00004 -0.00056 1.89114 A11 1.89371 -0.00002 -0.00068 -0.00039 -0.00107 1.89264 A12 1.86472 -0.00001 0.00010 -0.00038 -0.00029 1.86443 A13 2.04927 0.00004 0.00136 0.00065 0.00196 2.05123 A14 1.89369 -0.00002 -0.00068 -0.00038 -0.00106 1.89263 A15 1.89171 -0.00005 -0.00055 -0.00004 -0.00057 1.89114 A16 1.88164 0.00000 -0.00031 0.00034 0.00006 1.88170 A17 1.87489 0.00003 0.00000 -0.00028 -0.00027 1.87462 A18 1.86471 -0.00001 0.00010 -0.00037 -0.00028 1.86443 A19 1.72261 -0.00017 0.00033 -0.00080 -0.00051 1.72210 A20 1.93273 0.00004 0.00041 -0.00002 0.00040 1.93312 A21 1.93068 0.00012 0.00039 0.00028 0.00069 1.93137 A22 1.99698 0.00006 -0.00011 0.00103 0.00093 1.99791 A23 2.00192 0.00010 -0.00049 0.00105 0.00056 2.00247 A24 1.87580 -0.00014 -0.00039 -0.00144 -0.00184 1.87396 A25 1.92716 0.00013 0.00025 0.00066 0.00091 1.92807 A26 2.05135 -0.00005 -0.00015 -0.00044 -0.00059 2.05076 A27 2.15450 -0.00003 -0.00008 0.00039 0.00031 2.15480 A28 1.92721 0.00013 0.00026 0.00064 0.00090 1.92812 A29 2.05133 -0.00005 -0.00016 -0.00043 -0.00059 2.05074 A30 2.15444 -0.00002 -0.00009 0.00042 0.00032 2.15476 D1 -0.71216 0.00006 0.00536 0.00145 0.00681 -0.70535 D2 1.42337 0.00005 0.00559 0.00163 0.00721 1.43058 D3 -2.85587 0.00006 0.00556 0.00122 0.00678 -2.84909 D4 1.38807 0.00005 0.00558 0.00222 0.00780 1.39587 D5 -2.75959 0.00004 0.00581 0.00240 0.00820 -2.75139 D6 -0.75564 0.00005 0.00578 0.00199 0.00777 -0.74787 D7 -2.81734 -0.00001 0.00561 0.00059 0.00620 -2.81114 D8 -0.68181 -0.00002 0.00584 0.00077 0.00660 -0.67521 D9 1.32214 -0.00002 0.00581 0.00036 0.00617 1.32831 D10 1.16826 -0.00001 -0.00115 -0.00046 -0.00162 1.16663 D11 -1.43235 -0.00009 -0.00114 -0.00165 -0.00280 -1.43515 D12 -0.88367 0.00001 -0.00180 -0.00041 -0.00221 -0.88588 D13 2.79890 -0.00007 -0.00179 -0.00160 -0.00338 2.79552 D14 -3.06327 0.00006 -0.00072 -0.00018 -0.00091 -3.06418 D15 0.61931 -0.00002 -0.00070 -0.00137 -0.00208 0.61722 D16 0.61237 0.00003 -0.00793 -0.00143 -0.00938 0.60299 D17 2.74990 0.00005 -0.00792 -0.00082 -0.00876 2.74114 D18 -1.51451 0.00000 -0.00846 -0.00149 -0.00995 -1.52446 D19 -1.51450 0.00000 -0.00846 -0.00149 -0.00995 -1.52446 D20 0.62303 0.00002 -0.00845 -0.00088 -0.00933 0.61370 D21 2.64180 -0.00003 -0.00899 -0.00154 -0.01052 2.63128 D22 2.74989 0.00005 -0.00793 -0.00081 -0.00875 2.74114 D23 -1.39576 0.00007 -0.00792 -0.00020 -0.00813 -1.40389 D24 0.62301 0.00002 -0.00845 -0.00087 -0.00932 0.61369 D25 -0.71215 0.00006 0.00535 0.00143 0.00678 -0.70537 D26 1.38815 0.00005 0.00556 0.00217 0.00773 1.39588 D27 -2.81726 -0.00001 0.00559 0.00054 0.00613 -2.81113 D28 -2.85584 0.00006 0.00555 0.00119 0.00674 -2.84911 D29 -0.75554 0.00005 0.00575 0.00194 0.00769 -0.74786 D30 1.32223 -0.00002 0.00578 0.00031 0.00609 1.32832 D31 1.42339 0.00005 0.00558 0.00160 0.00717 1.43056 D32 -2.75949 0.00004 0.00579 0.00234 0.00812 -2.75137 D33 -0.68172 -0.00002 0.00581 0.00072 0.00653 -0.67519 D34 1.16819 -0.00001 -0.00115 -0.00041 -0.00158 1.16661 D35 -1.43249 -0.00009 -0.00115 -0.00156 -0.00272 -1.43521 D36 -0.88381 0.00001 -0.00179 -0.00034 -0.00212 -0.88594 D37 2.79869 -0.00007 -0.00178 -0.00149 -0.00326 2.79543 D38 -3.06337 0.00006 -0.00070 -0.00013 -0.00084 -3.06421 D39 0.61914 -0.00002 -0.00070 -0.00128 -0.00198 0.61716 D40 -1.60519 -0.00019 -0.00157 -0.00096 -0.00252 -1.60771 D41 0.95734 -0.00011 -0.00160 0.00001 -0.00159 0.95575 D42 0.95739 -0.00011 -0.00159 -0.00003 -0.00162 0.95577 D43 -2.76327 -0.00003 -0.00162 0.00094 -0.00068 -2.76395 Item Value Threshold Converged? Maximum Force 0.000571 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.014501 0.001800 NO RMS Displacement 0.004132 0.001200 NO Predicted change in Energy=-4.169067D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.495376 -0.985524 0.023090 2 6 0 -1.920527 -0.905292 -0.121036 3 6 0 -1.244024 0.479311 0.121098 4 6 0 -1.882763 1.423711 1.219937 5 6 0 -3.322342 1.175045 0.920752 6 6 0 -3.656223 -0.112023 1.220939 7 1 0 -0.188842 0.309109 0.394407 8 1 0 -1.486173 -1.633474 0.587630 9 1 0 -1.656436 -1.250134 -1.135143 10 1 0 -3.990549 -0.608731 -0.886465 11 1 0 -3.819332 -2.026519 0.165944 12 1 0 -1.566836 1.116915 2.230142 13 1 0 -1.555773 2.463527 1.075362 14 1 0 -3.767424 1.732935 0.106188 15 1 0 -3.491083 -0.560586 2.192738 16 1 0 -1.241362 1.036885 -0.832959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583464 0.000000 3 C 2.687737 1.559939 0.000000 4 C 3.136459 2.687730 1.583454 0.000000 5 C 2.346017 2.716287 2.333002 1.491219 0.000000 6 C 1.491214 2.332984 2.716252 2.345984 1.363133 7 H 3.570310 2.176966 1.103212 2.189339 3.293282 8 H 2.185278 1.105043 2.177188 3.146979 3.371983 9 H 2.189343 1.103210 2.176971 3.570305 3.589352 10 H 1.102026 2.226842 3.121284 3.607009 2.625718 11 H 1.099557 2.223728 3.593522 4.094544 3.326672 12 H 3.607020 3.121291 2.226839 1.102020 2.190818 13 H 4.094543 3.593516 2.223718 1.099564 2.191998 14 H 2.733301 3.228452 2.817684 2.210883 1.082984 15 H 2.210874 2.817627 3.228367 2.733217 2.158434 16 H 3.146987 2.177188 1.105043 2.185271 2.724898 6 7 8 9 10 6 C 0.000000 7 H 3.589322 0.000000 8 H 2.724887 2.343935 0.000000 9 H 3.293261 2.631462 1.773100 0.000000 10 H 2.190809 4.115342 3.081389 2.433377 0.000000 11 H 2.192012 4.322940 2.403317 2.640780 1.773980 12 H 2.625703 2.433380 3.204526 4.115348 4.308768 13 H 3.326640 2.640780 4.126517 4.322932 4.383568 14 H 2.158450 3.862201 4.094948 3.859518 2.553144 15 H 1.082994 3.859425 2.783366 3.862150 3.119821 16 H 3.371948 1.773100 3.034603 2.343940 3.204519 11 12 13 14 15 11 H 0.000000 12 H 4.383586 0.000000 13 H 5.109917 1.773979 0.000000 14 H 3.760288 3.119815 2.522788 0.000000 15 H 2.522816 2.553064 3.760215 3.112925 0.000000 16 H 4.126521 3.081383 2.403300 2.783427 4.094875 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 -1.556880 -0.205611 0.188353 2 6 0 -0.771384 1.135279 -0.115567 3 6 0 0.771335 1.135303 0.115581 4 6 0 1.556874 -0.205545 -0.188363 5 6 0 0.571635 -1.175037 0.371211 6 6 0 -0.571576 -1.175031 -0.371218 7 1 0 1.216559 1.934464 -0.501017 8 1 0 -0.965133 1.400004 -1.170793 9 1 0 -1.216642 1.934409 0.501044 10 1 0 -1.740593 -0.314201 1.269518 11 1 0 -2.535790 -0.203784 -0.312403 12 1 0 1.740608 -0.314117 -1.269521 13 1 0 2.535784 -0.203690 0.312410 14 1 0 0.589085 -1.344661 1.440686 15 1 0 -0.588976 -1.344586 -1.440715 16 1 0 0.965077 1.400018 1.170810 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2765641 4.2010045 2.7270138 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.5489143820 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: "H:\Transition structures\Exercise_1_minimum_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000118 0.000002 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.769260936965E-01 A.U. after 9 cycles NFock= 8 Conv=0.90D-08 -V/T= 1.0036 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 0.000136064 0.000078879 0.000118691 2 6 -0.000205993 -0.000176224 -0.000135333 3 6 0.000124287 0.000205815 0.000180307 4 6 -0.000084917 -0.000090341 -0.000150173 5 6 -0.000028219 0.000080884 -0.000046421 6 6 -0.000020099 -0.000065342 0.000077122 7 1 -0.000033888 -0.000050082 -0.000061375 8 1 0.000064530 0.000006359 0.000023629 9 1 0.000061589 0.000039631 0.000045614 10 1 -0.000062361 -0.000035984 -0.000041646 11 1 -0.000049698 0.000012758 -0.000047423 12 1 0.000028780 0.000047882 0.000062636 13 1 0.000012182 0.000000433 0.000070007 14 1 0.000037482 -0.000022222 0.000007546 15 1 0.000018500 -0.000000013 -0.000042002 16 1 0.000001761 -0.000032434 -0.000061180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205993 RMS 0.000083087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113388 RMS 0.000029106 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -4.83D-06 DEPred=-4.17D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.24D-02 DXNew= 2.2301D+00 1.2721D-01 Trust test= 1.16D+00 RLast= 4.24D-02 DXMaxT set to 1.33D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00158 0.00754 0.01273 0.01582 0.02567 Eigenvalues --- 0.02738 0.03880 0.04876 0.05132 0.05263 Eigenvalues --- 0.05587 0.06325 0.06520 0.06827 0.07027 Eigenvalues --- 0.07309 0.07938 0.08781 0.09205 0.10140 Eigenvalues --- 0.12495 0.13189 0.13613 0.14969 0.18129 Eigenvalues --- 0.21946 0.27868 0.29562 0.29682 0.30840 Eigenvalues --- 0.31136 0.31383 0.31385 0.31389 0.31409 Eigenvalues --- 0.31465 0.31470 0.31472 0.32287 0.32872 Eigenvalues --- 0.35788 0.63543 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.26648205D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08443 -0.04678 -0.02371 -0.03545 0.02151 Iteration 1 RMS(Cart)= 0.00076791 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99231 -0.00002 0.00002 -0.00015 -0.00013 2.99218 R2 2.81799 -0.00001 -0.00013 0.00006 -0.00007 2.81791 R3 2.08253 0.00005 -0.00007 0.00021 0.00015 2.08268 R4 2.07786 0.00000 -0.00002 0.00001 -0.00002 2.07785 R5 2.94786 0.00011 0.00030 0.00042 0.00073 2.94858 R6 2.08823 0.00004 -0.00006 0.00016 0.00010 2.08833 R7 2.08476 -0.00004 0.00001 -0.00017 -0.00016 2.08461 R8 2.99229 -0.00002 0.00002 -0.00014 -0.00012 2.99217 R9 2.08477 -0.00004 0.00001 -0.00017 -0.00016 2.08461 R10 2.08823 0.00004 -0.00006 0.00016 0.00010 2.08833 R11 2.81800 -0.00001 -0.00013 0.00006 -0.00007 2.81793 R12 2.08252 0.00005 -0.00006 0.00022 0.00016 2.08267 R13 2.07787 -0.00001 -0.00003 0.00000 -0.00002 2.07785 R14 2.57595 0.00005 -0.00026 0.00022 -0.00004 2.57591 R15 2.04654 -0.00003 0.00028 -0.00021 0.00007 2.04661 R16 2.04656 -0.00003 0.00028 -0.00022 0.00006 2.04662 A1 1.72208 0.00001 -0.00016 0.00029 0.00014 1.72222 A2 1.93311 0.00002 0.00018 0.00014 0.00032 1.93343 A3 1.93138 0.00001 0.00024 0.00014 0.00038 1.93175 A4 1.99790 0.00000 0.00005 0.00008 0.00014 1.99804 A5 2.00251 0.00000 0.00003 0.00009 0.00012 2.00263 A6 1.87396 -0.00004 -0.00030 -0.00064 -0.00094 1.87302 A7 2.05122 -0.00001 0.00026 -0.00006 0.00021 2.05143 A8 1.87462 0.00004 -0.00001 0.00035 0.00034 1.87496 A9 1.88169 0.00006 0.00013 0.00060 0.00073 1.88242 A10 1.89114 -0.00003 -0.00020 -0.00041 -0.00061 1.89052 A11 1.89264 -0.00004 -0.00016 -0.00038 -0.00055 1.89209 A12 1.86443 -0.00001 -0.00005 -0.00009 -0.00014 1.86429 A13 2.05123 -0.00001 0.00027 -0.00007 0.00021 2.05144 A14 1.89263 -0.00004 -0.00015 -0.00038 -0.00054 1.89209 A15 1.89114 -0.00004 -0.00020 -0.00042 -0.00062 1.89052 A16 1.88170 0.00006 0.00013 0.00060 0.00073 1.88243 A17 1.87462 0.00004 -0.00001 0.00035 0.00034 1.87496 A18 1.86443 -0.00001 -0.00005 -0.00009 -0.00014 1.86429 A19 1.72210 0.00001 -0.00016 0.00029 0.00013 1.72224 A20 1.93312 0.00002 0.00018 0.00013 0.00031 1.93344 A21 1.93137 0.00001 0.00024 0.00015 0.00038 1.93175 A22 1.99791 0.00000 0.00005 0.00008 0.00013 1.99804 A23 2.00247 0.00000 0.00004 0.00011 0.00014 2.00262 A24 1.87396 -0.00004 -0.00030 -0.00064 -0.00094 1.87302 A25 1.92807 -0.00001 0.00004 -0.00008 -0.00003 1.92803 A26 2.05076 -0.00001 -0.00011 -0.00007 -0.00018 2.05058 A27 2.15480 0.00001 0.00011 -0.00007 0.00004 2.15484 A28 1.92812 -0.00001 0.00004 -0.00010 -0.00005 1.92806 A29 2.05074 -0.00001 -0.00011 -0.00007 -0.00018 2.05057 A30 2.15476 0.00001 0.00012 -0.00006 0.00006 2.15482 D1 -0.70535 0.00000 0.00107 0.00017 0.00124 -0.70411 D2 1.43058 -0.00002 0.00098 -0.00014 0.00084 1.43143 D3 -2.84909 0.00002 0.00098 0.00023 0.00121 -2.84788 D4 1.39587 0.00002 0.00112 0.00048 0.00160 1.39747 D5 -2.75139 -0.00001 0.00103 0.00017 0.00121 -2.75018 D6 -0.74787 0.00003 0.00104 0.00054 0.00157 -0.74630 D7 -2.81114 -0.00001 0.00102 -0.00014 0.00087 -2.81026 D8 -0.67521 -0.00003 0.00093 -0.00045 0.00048 -0.67473 D9 1.32831 0.00001 0.00094 -0.00009 0.00085 1.32915 D10 1.16663 0.00001 -0.00008 -0.00005 -0.00013 1.16651 D11 -1.43515 0.00001 -0.00021 0.00033 0.00013 -1.43502 D12 -0.88588 -0.00002 -0.00023 -0.00042 -0.00065 -0.88653 D13 2.79552 -0.00003 -0.00035 -0.00004 -0.00039 2.79513 D14 -3.06418 0.00004 0.00011 0.00033 0.00045 -3.06373 D15 0.61722 0.00003 -0.00001 0.00071 0.00070 0.61793 D16 0.60299 -0.00002 -0.00154 -0.00038 -0.00192 0.60106 D17 2.74114 0.00002 -0.00131 0.00007 -0.00124 2.73990 D18 -1.52446 -0.00003 -0.00155 -0.00046 -0.00202 -1.52648 D19 -1.52446 -0.00003 -0.00155 -0.00047 -0.00202 -1.52648 D20 0.61370 0.00001 -0.00132 -0.00002 -0.00134 0.61236 D21 2.63128 -0.00004 -0.00157 -0.00055 -0.00212 2.62916 D22 2.74114 0.00002 -0.00131 0.00006 -0.00125 2.73989 D23 -1.40389 0.00006 -0.00108 0.00051 -0.00056 -1.40445 D24 0.61369 0.00001 -0.00132 -0.00002 -0.00134 0.61235 D25 -0.70537 0.00000 0.00106 0.00019 0.00125 -0.70412 D26 1.39588 0.00002 0.00111 0.00048 0.00159 1.39747 D27 -2.81113 -0.00001 0.00101 -0.00014 0.00086 -2.81026 D28 -2.84911 0.00002 0.00098 0.00024 0.00122 -2.84789 D29 -0.74786 0.00003 0.00103 0.00053 0.00156 -0.74630 D30 1.32832 0.00001 0.00093 -0.00009 0.00083 1.32915 D31 1.43056 -0.00002 0.00098 -0.00013 0.00085 1.43141 D32 -2.75137 -0.00001 0.00102 0.00017 0.00119 -2.75018 D33 -0.67519 -0.00004 0.00092 -0.00046 0.00046 -0.67473 D34 1.16661 0.00001 -0.00008 -0.00004 -0.00012 1.16649 D35 -1.43521 0.00001 -0.00020 0.00034 0.00014 -1.43506 D36 -0.88594 -0.00002 -0.00022 -0.00040 -0.00062 -0.88656 D37 2.79543 -0.00003 -0.00034 -0.00001 -0.00035 2.79508 D38 -3.06421 0.00004 0.00012 0.00034 0.00047 -3.06374 D39 0.61716 0.00003 0.00000 0.00073 0.00073 0.61789 D40 -1.60771 -0.00002 -0.00072 0.00024 -0.00049 -1.60820 D41 0.95575 -0.00002 -0.00068 -0.00017 -0.00085 0.95490 D42 0.95577 -0.00002 -0.00068 -0.00017 -0.00086 0.95492 D43 -2.76395 -0.00002 -0.00064 -0.00058 -0.00122 -2.76517 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002561 0.001800 NO RMS Displacement 0.000768 0.001200 YES Predicted change in Energy=-4.455699D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.495550 -0.985650 0.023380 2 6 0 -1.920854 -0.905257 -0.121552 3 6 0 -1.243764 0.479305 0.121649 4 6 0 -1.882977 1.424002 1.219867 5 6 0 -3.322438 1.175011 0.920564 6 6 0 -3.656102 -0.112005 1.221117 7 1 0 -0.188944 0.307985 0.395320 8 1 0 -1.485714 -1.633823 0.586317 9 1 0 -1.656576 -1.248908 -1.135924 10 1 0 -3.991579 -0.609464 -0.886056 11 1 0 -3.819731 -2.026566 0.166235 12 1 0 -1.567129 1.118161 2.230477 13 1 0 -1.556103 2.463869 1.075499 14 1 0 -3.767274 1.732494 0.105535 15 1 0 -3.490327 -0.560523 2.192867 16 1 0 -1.240007 1.036523 -0.832672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583395 0.000000 3 C 2.688177 1.560323 0.000000 4 C 3.136622 2.688174 1.583390 0.000000 5 C 2.345925 2.716239 2.333057 1.491183 0.000000 6 C 1.491176 2.333044 2.716220 2.345909 1.363112 7 H 3.570081 2.176838 1.103128 2.189776 3.293387 8 H 2.185514 1.105094 2.177100 3.147935 3.372659 9 H 2.189776 1.103127 2.176838 3.570077 3.588819 10 H 1.102104 2.227075 3.122720 3.607782 2.626019 11 H 1.099549 2.223936 3.594021 4.094823 3.326622 12 H 3.607784 3.122720 2.227073 1.102103 2.190939 13 H 4.094825 3.594020 2.223933 1.099551 2.192053 14 H 2.732927 3.227780 2.817595 2.210764 1.083022 15 H 2.210754 2.817555 3.227728 2.732882 2.158477 16 H 3.147933 2.177097 1.105095 2.185512 2.725716 6 7 8 9 10 6 C 0.000000 7 H 3.588804 0.000000 8 H 2.725708 2.342799 0.000000 9 H 3.293371 2.631077 1.772983 0.000000 10 H 2.190933 4.116269 3.081648 2.433837 0.000000 11 H 2.192053 4.322641 2.403820 2.641895 1.773423 12 H 2.626009 2.433841 3.206759 4.116269 4.309921 13 H 3.326608 2.641894 4.127388 4.322638 4.384588 14 H 2.158484 3.862337 4.094967 3.858111 2.553102 15 H 1.083027 3.858057 2.784142 3.862300 3.119842 16 H 3.372636 1.772983 3.033916 2.342794 3.206754 11 12 13 14 15 11 H 0.000000 12 H 4.384589 0.000000 13 H 5.110262 1.773422 0.000000 14 H 3.759916 3.119843 2.522898 0.000000 15 H 2.522900 2.553054 3.759877 3.113130 0.000000 16 H 4.127385 3.081648 2.403819 2.784184 4.094921 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 -1.557003 -0.205776 0.187990 2 6 0 -0.771639 1.135301 -0.115083 3 6 0 0.771613 1.135314 0.115091 4 6 0 1.557002 -0.205741 -0.187994 5 6 0 0.571467 -1.174965 0.371428 6 6 0 -0.571438 -1.174958 -0.371433 7 1 0 1.215891 1.934363 -0.502186 8 1 0 -0.965474 1.401166 -1.170061 9 1 0 -1.215933 1.934331 0.502205 10 1 0 -1.741679 -0.314926 1.269015 11 1 0 -2.535920 -0.204153 -0.312737 12 1 0 1.741683 -0.314880 -1.269018 13 1 0 2.535921 -0.204102 0.312734 14 1 0 0.588487 -1.344036 1.441036 15 1 0 -0.588431 -1.343984 -1.441054 16 1 0 0.965439 1.401172 1.170073 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2766276 4.2004016 2.7266757 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.5451573104 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: "H:\Transition structures\Exercise_1_minimum_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000044 0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.769256017572E-01 A.U. after 9 cycles NFock= 8 Conv=0.66D-08 -V/T= 1.0036 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 0.000108326 0.000043239 0.000026214 2 6 -0.000108305 -0.000064461 -0.000024369 3 6 0.000013912 0.000100501 0.000076465 4 6 -0.000005995 -0.000081339 -0.000085434 5 6 -0.000018351 0.000068768 -0.000066264 6 6 0.000006046 -0.000064059 0.000076566 7 1 -0.000016131 -0.000008902 -0.000008131 8 1 0.000007143 0.000000656 0.000012105 9 1 0.000005376 0.000013125 0.000014085 10 1 -0.000012818 -0.000000862 -0.000018349 11 1 -0.000007115 -0.000008602 -0.000011174 12 1 0.000009840 0.000001661 0.000020353 13 1 0.000010489 0.000006443 0.000009392 14 1 0.000021195 -0.000023487 0.000034203 15 1 -0.000006619 0.000017837 -0.000043663 16 1 -0.000006994 -0.000000520 -0.000011999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108326 RMS 0.000042686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082896 RMS 0.000016819 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 6 7 8 9 10 DE= -4.92D-07 DEPred=-4.46D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 7.66D-03 DXMaxT set to 1.33D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00160 0.00754 0.01274 0.01582 0.02566 Eigenvalues --- 0.02790 0.03759 0.04713 0.04876 0.05244 Eigenvalues --- 0.05584 0.06115 0.06518 0.06828 0.07025 Eigenvalues --- 0.07311 0.07791 0.08596 0.09207 0.10168 Eigenvalues --- 0.12497 0.13191 0.13611 0.14970 0.18278 Eigenvalues --- 0.21945 0.27376 0.29562 0.29822 0.30840 Eigenvalues --- 0.31317 0.31383 0.31385 0.31389 0.31415 Eigenvalues --- 0.31469 0.31471 0.31509 0.32139 0.33492 Eigenvalues --- 0.36136 0.63461 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.13019556D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19570 -0.16659 -0.05433 0.01589 0.00933 Iteration 1 RMS(Cart)= 0.00022971 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99218 -0.00008 -0.00008 -0.00026 -0.00035 2.99184 R2 2.81791 -0.00001 0.00000 -0.00001 -0.00002 2.81789 R3 2.08268 0.00002 0.00003 0.00007 0.00009 2.08277 R4 2.07785 0.00001 -0.00005 0.00008 0.00003 2.07787 R5 2.94858 0.00004 0.00018 0.00006 0.00024 2.94882 R6 2.08833 0.00001 0.00004 0.00001 0.00006 2.08838 R7 2.08461 -0.00002 -0.00008 0.00000 -0.00008 2.08452 R8 2.99217 -0.00008 -0.00008 -0.00026 -0.00034 2.99183 R9 2.08461 -0.00002 -0.00008 0.00000 -0.00009 2.08452 R10 2.08833 0.00001 0.00004 0.00001 0.00006 2.08838 R11 2.81793 -0.00001 -0.00001 -0.00002 -0.00003 2.81790 R12 2.08267 0.00002 0.00003 0.00007 0.00010 2.08277 R13 2.07785 0.00001 -0.00005 0.00008 0.00002 2.07787 R14 2.57591 0.00003 0.00003 0.00005 0.00008 2.57599 R15 2.04661 -0.00005 -0.00005 -0.00007 -0.00012 2.04649 R16 2.04662 -0.00005 -0.00006 -0.00007 -0.00013 2.04650 A1 1.72222 0.00001 -0.00010 0.00015 0.00006 1.72228 A2 1.93343 0.00000 0.00006 0.00001 0.00006 1.93349 A3 1.93175 -0.00001 0.00008 0.00001 0.00009 1.93184 A4 1.99804 0.00000 0.00007 -0.00005 0.00002 1.99806 A5 2.00263 0.00000 0.00012 -0.00003 0.00009 2.00272 A6 1.87302 -0.00001 -0.00020 -0.00007 -0.00027 1.87275 A7 2.05143 0.00000 -0.00010 -0.00003 -0.00011 2.05132 A8 1.87496 0.00000 0.00006 0.00006 0.00011 1.87507 A9 1.88242 0.00001 0.00023 0.00003 0.00025 1.88268 A10 1.89052 0.00000 -0.00009 -0.00005 -0.00014 1.89038 A11 1.89209 -0.00001 -0.00003 -0.00008 -0.00012 1.89197 A12 1.86429 0.00000 -0.00006 0.00008 0.00003 1.86432 A13 2.05144 0.00000 -0.00010 -0.00003 -0.00012 2.05132 A14 1.89209 -0.00001 -0.00003 -0.00008 -0.00012 1.89197 A15 1.89052 0.00000 -0.00009 -0.00005 -0.00014 1.89038 A16 1.88243 0.00001 0.00023 0.00003 0.00025 1.88268 A17 1.87496 0.00000 0.00006 0.00006 0.00011 1.87507 A18 1.86429 0.00000 -0.00006 0.00009 0.00003 1.86432 A19 1.72224 0.00001 -0.00010 0.00014 0.00005 1.72229 A20 1.93344 0.00000 0.00005 0.00001 0.00006 1.93349 A21 1.93175 -0.00001 0.00008 0.00001 0.00009 1.93184 A22 1.99804 0.00000 0.00007 -0.00005 0.00002 1.99805 A23 2.00262 0.00000 0.00012 -0.00003 0.00010 2.00271 A24 1.87302 -0.00001 -0.00020 -0.00007 -0.00027 1.87275 A25 1.92803 -0.00002 -0.00005 -0.00007 -0.00012 1.92791 A26 2.05058 0.00000 -0.00005 0.00008 0.00004 2.05062 A27 2.15484 0.00001 0.00006 0.00003 0.00008 2.15492 A28 1.92806 -0.00002 -0.00006 -0.00008 -0.00014 1.92793 A29 2.05057 0.00001 -0.00005 0.00009 0.00004 2.05061 A30 2.15482 0.00001 0.00006 0.00003 0.00009 2.15491 D1 -0.70411 0.00000 -0.00034 0.00003 -0.00030 -0.70441 D2 1.43143 -0.00001 -0.00048 0.00000 -0.00048 1.43095 D3 -2.84788 0.00000 -0.00041 0.00014 -0.00027 -2.84815 D4 1.39747 0.00000 -0.00029 0.00006 -0.00023 1.39725 D5 -2.75018 0.00000 -0.00043 0.00002 -0.00040 -2.75058 D6 -0.74630 0.00001 -0.00036 0.00017 -0.00019 -0.74649 D7 -2.81026 -0.00001 -0.00045 -0.00002 -0.00047 -2.81073 D8 -0.67473 -0.00001 -0.00059 -0.00005 -0.00065 -0.67537 D9 1.32915 0.00000 -0.00052 0.00009 -0.00044 1.32872 D10 1.16651 0.00001 0.00017 -0.00001 0.00015 1.16666 D11 -1.43502 0.00001 0.00021 -0.00009 0.00013 -1.43490 D12 -0.88653 0.00000 0.00013 -0.00009 0.00004 -0.88649 D13 2.79513 0.00000 0.00018 -0.00016 0.00001 2.79514 D14 -3.06373 0.00001 0.00025 0.00008 0.00033 -3.06340 D15 0.61793 0.00000 0.00030 0.00001 0.00030 0.61823 D16 0.60106 0.00000 0.00048 -0.00011 0.00037 0.60144 D17 2.73990 0.00000 0.00068 -0.00016 0.00053 2.74043 D18 -1.52648 0.00000 0.00055 -0.00012 0.00042 -1.52606 D19 -1.52648 0.00000 0.00055 -0.00012 0.00042 -1.52606 D20 0.61236 0.00000 0.00075 -0.00018 0.00058 0.61293 D21 2.62916 0.00000 0.00062 -0.00014 0.00047 2.62963 D22 2.73989 0.00000 0.00068 -0.00015 0.00053 2.74042 D23 -1.40445 0.00001 0.00089 -0.00020 0.00068 -1.40377 D24 0.61235 0.00000 0.00075 -0.00017 0.00058 0.61293 D25 -0.70412 0.00000 -0.00033 0.00003 -0.00030 -0.70442 D26 1.39747 0.00000 -0.00029 0.00006 -0.00023 1.39724 D27 -2.81026 -0.00001 -0.00045 -0.00002 -0.00048 -2.81074 D28 -2.84789 0.00000 -0.00040 0.00014 -0.00027 -2.84816 D29 -0.74630 0.00001 -0.00036 0.00016 -0.00020 -0.74650 D30 1.32915 0.00000 -0.00052 0.00009 -0.00044 1.32871 D31 1.43141 -0.00001 -0.00048 0.00000 -0.00048 1.43094 D32 -2.75018 0.00000 -0.00043 0.00002 -0.00041 -2.75059 D33 -0.67473 -0.00001 -0.00060 -0.00005 -0.00065 -0.67538 D34 1.16649 0.00001 0.00017 0.00000 0.00017 1.16666 D35 -1.43506 0.00001 0.00022 -0.00007 0.00015 -1.43491 D36 -0.88656 0.00000 0.00014 -0.00007 0.00006 -0.88650 D37 2.79508 0.00000 0.00019 -0.00014 0.00005 2.79513 D38 -3.06374 0.00001 0.00026 0.00009 0.00035 -3.06340 D39 0.61789 0.00000 0.00031 0.00002 0.00033 0.61822 D40 -1.60820 0.00000 -0.00011 0.00016 0.00005 -1.60815 D41 0.95490 0.00000 -0.00020 0.00025 0.00005 0.95495 D42 0.95492 0.00000 -0.00021 0.00025 0.00004 0.95496 D43 -2.76517 0.00000 -0.00030 0.00034 0.00004 -2.76513 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000873 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-6.915897D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5834 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.4912 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1021 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0995 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5603 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1051 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1031 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5834 -DE/DX = -0.0001 ! ! R9 R(3,7) 1.1031 -DE/DX = 0.0 ! ! R10 R(3,16) 1.1051 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4912 -DE/DX = 0.0 ! ! R12 R(4,12) 1.1021 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0996 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3631 -DE/DX = 0.0 ! ! R15 R(5,14) 1.083 -DE/DX = 0.0 ! ! R16 R(6,15) 1.083 -DE/DX = 0.0 ! ! A1 A(2,1,6) 98.6762 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.7776 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.6812 -DE/DX = 0.0 ! ! A4 A(6,1,10) 114.4791 -DE/DX = 0.0 ! ! A5 A(6,1,11) 114.7422 -DE/DX = 0.0 ! ! A6 A(10,1,11) 107.3163 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.5385 -DE/DX = 0.0 ! ! A8 A(1,2,8) 107.427 -DE/DX = 0.0 ! ! A9 A(1,2,9) 107.8548 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.319 -DE/DX = 0.0 ! ! A11 A(3,2,9) 108.409 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.816 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.5386 -DE/DX = 0.0 ! ! A14 A(2,3,7) 108.4089 -DE/DX = 0.0 ! ! A15 A(2,3,16) 108.3187 -DE/DX = 0.0 ! ! A16 A(4,3,7) 107.8551 -DE/DX = 0.0 ! ! A17 A(4,3,16) 107.4271 -DE/DX = 0.0 ! ! A18 A(7,3,16) 106.8159 -DE/DX = 0.0 ! ! A19 A(3,4,5) 98.6768 -DE/DX = 0.0 ! ! A20 A(3,4,12) 110.7778 -DE/DX = 0.0 ! ! A21 A(3,4,13) 110.6812 -DE/DX = 0.0 ! ! A22 A(5,4,12) 114.4791 -DE/DX = 0.0 ! ! A23 A(5,4,13) 114.7416 -DE/DX = 0.0 ! ! A24 A(12,4,13) 107.3161 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.4683 -DE/DX = 0.0 ! ! A26 A(4,5,14) 117.4896 -DE/DX = 0.0 ! ! A27 A(6,5,14) 123.4632 -DE/DX = 0.0 ! ! A28 A(1,6,5) 110.4698 -DE/DX = 0.0 ! ! A29 A(1,6,15) 117.4889 -DE/DX = 0.0 ! ! A30 A(5,6,15) 123.462 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -40.3426 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 82.0146 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -163.1715 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 80.0692 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -157.5736 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -42.7597 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -161.0162 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -38.659 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 76.1549 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 66.8359 -DE/DX = 0.0 ! ! D11 D(2,1,6,15) -82.2208 -DE/DX = 0.0 ! ! D12 D(10,1,6,5) -50.7943 -DE/DX = 0.0 ! ! D13 D(10,1,6,15) 160.149 -DE/DX = 0.0 ! ! D14 D(11,1,6,5) -175.5387 -DE/DX = 0.0 ! ! D15 D(11,1,6,15) 35.4046 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 34.4382 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) 156.9846 -DE/DX = 0.0 ! ! D18 D(1,2,3,16) -87.4609 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -87.4609 -DE/DX = 0.0 ! ! D20 D(8,2,3,7) 35.0855 -DE/DX = 0.0 ! ! D21 D(8,2,3,16) 150.6399 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) 156.9843 -DE/DX = 0.0 ! ! D23 D(9,2,3,7) -80.4693 -DE/DX = 0.0 ! ! D24 D(9,2,3,16) 35.0852 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -40.343 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) 80.0692 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -161.0163 -DE/DX = 0.0 ! ! D28 D(7,3,4,5) -163.1721 -DE/DX = 0.0 ! ! D29 D(7,3,4,12) -42.7598 -DE/DX = 0.0 ! ! D30 D(7,3,4,13) 76.1547 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 82.0139 -DE/DX = 0.0 ! ! D32 D(16,3,4,12) -157.5738 -DE/DX = 0.0 ! ! D33 D(16,3,4,13) -38.6593 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 66.8348 -DE/DX = 0.0 ! ! D35 D(3,4,5,14) -82.2229 -DE/DX = 0.0 ! ! D36 D(12,4,5,6) -50.7961 -DE/DX = 0.0 ! ! D37 D(12,4,5,14) 160.1462 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) -175.5396 -DE/DX = 0.0 ! ! D39 D(13,4,5,14) 35.4026 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -92.143 -DE/DX = 0.0 ! ! D41 D(4,5,6,15) 54.7118 -DE/DX = 0.0 ! ! D42 D(14,5,6,1) 54.7127 -DE/DX = 0.0 ! ! D43 D(14,5,6,15) -158.4326 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.495550 -0.985650 0.023380 2 6 0 -1.920854 -0.905257 -0.121552 3 6 0 -1.243764 0.479305 0.121649 4 6 0 -1.882977 1.424002 1.219867 5 6 0 -3.322438 1.175011 0.920564 6 6 0 -3.656102 -0.112005 1.221117 7 1 0 -0.188944 0.307985 0.395320 8 1 0 -1.485714 -1.633823 0.586317 9 1 0 -1.656576 -1.248908 -1.135924 10 1 0 -3.991579 -0.609464 -0.886056 11 1 0 -3.819731 -2.026566 0.166235 12 1 0 -1.567129 1.118161 2.230477 13 1 0 -1.556103 2.463869 1.075499 14 1 0 -3.767274 1.732494 0.105535 15 1 0 -3.490327 -0.560523 2.192867 16 1 0 -1.240007 1.036523 -0.832672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583395 0.000000 3 C 2.688177 1.560323 0.000000 4 C 3.136622 2.688174 1.583390 0.000000 5 C 2.345925 2.716239 2.333057 1.491183 0.000000 6 C 1.491176 2.333044 2.716220 2.345909 1.363112 7 H 3.570081 2.176838 1.103128 2.189776 3.293387 8 H 2.185514 1.105094 2.177100 3.147935 3.372659 9 H 2.189776 1.103127 2.176838 3.570077 3.588819 10 H 1.102104 2.227075 3.122720 3.607782 2.626019 11 H 1.099549 2.223936 3.594021 4.094823 3.326622 12 H 3.607784 3.122720 2.227073 1.102103 2.190939 13 H 4.094825 3.594020 2.223933 1.099551 2.192053 14 H 2.732927 3.227780 2.817595 2.210764 1.083022 15 H 2.210754 2.817555 3.227728 2.732882 2.158477 16 H 3.147933 2.177097 1.105095 2.185512 2.725716 6 7 8 9 10 6 C 0.000000 7 H 3.588804 0.000000 8 H 2.725708 2.342799 0.000000 9 H 3.293371 2.631077 1.772983 0.000000 10 H 2.190933 4.116269 3.081648 2.433837 0.000000 11 H 2.192053 4.322641 2.403820 2.641895 1.773423 12 H 2.626009 2.433841 3.206759 4.116269 4.309921 13 H 3.326608 2.641894 4.127388 4.322638 4.384588 14 H 2.158484 3.862337 4.094967 3.858111 2.553102 15 H 1.083027 3.858057 2.784142 3.862300 3.119842 16 H 3.372636 1.772983 3.033916 2.342794 3.206754 11 12 13 14 15 11 H 0.000000 12 H 4.384589 0.000000 13 H 5.110262 1.773422 0.000000 14 H 3.759916 3.119843 2.522898 0.000000 15 H 2.522900 2.553054 3.759877 3.113130 0.000000 16 H 4.127385 3.081648 2.403819 2.784184 4.094921 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 -1.557003 -0.205776 0.187990 2 6 0 -0.771639 1.135301 -0.115083 3 6 0 0.771613 1.135314 0.115091 4 6 0 1.557002 -0.205741 -0.187994 5 6 0 0.571467 -1.174965 0.371428 6 6 0 -0.571438 -1.174958 -0.371433 7 1 0 1.215891 1.934363 -0.502186 8 1 0 -0.965474 1.401166 -1.170061 9 1 0 -1.215933 1.934331 0.502205 10 1 0 -1.741679 -0.314926 1.269015 11 1 0 -2.535920 -0.204153 -0.312737 12 1 0 1.741683 -0.314880 -1.269018 13 1 0 2.535921 -0.204102 0.312734 14 1 0 0.588487 -1.344036 1.441036 15 1 0 -0.588431 -1.343984 -1.441054 16 1 0 0.965439 1.401172 1.170073 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2766276 4.2004016 2.7266757 ********************************************************************** 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 -- -1.09097 -0.95250 -0.92384 -0.77460 -0.73625 Alpha occ. eigenvalues -- -0.70460 -0.56713 -0.55649 -0.55600 -0.53037 Alpha occ. eigenvalues -- -0.47995 -0.45377 -0.45103 -0.43784 -0.42909 Alpha occ. eigenvalues -- -0.41324 -0.30176 Alpha virt. eigenvalues -- 0.02253 0.13621 0.14475 0.15235 0.18095 Alpha virt. eigenvalues -- 0.18709 0.19857 0.20902 0.21051 0.22235 Alpha virt. eigenvalues -- 0.22953 0.23295 0.23442 0.23513 0.23610 Alpha virt. eigenvalues -- 0.23947 0.25424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.232740 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.251608 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.251609 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.232737 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.178646 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.178633 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 0.872564 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871384 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872564 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860916 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.869808 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860917 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 0.869808 0.000000 0.000000 0.000000 14 H 0.000000 0.862341 0.000000 0.000000 15 H 0.000000 0.000000 0.862342 0.000000 16 H 0.000000 0.000000 0.000000 0.871384 Mulliken charges: 1 1 C -0.232740 2 C -0.251608 3 C -0.251609 4 C -0.232737 5 C -0.178646 6 C -0.178633 7 H 0.127436 8 H 0.128616 9 H 0.127436 10 H 0.139084 11 H 0.130192 12 H 0.139083 13 H 0.130192 14 H 0.137659 15 H 0.137658 16 H 0.128616 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036536 2 C 0.004444 3 C 0.004443 4 C 0.036538 5 C -0.040986 6 C -0.040975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.5382 Z= 0.0000 Tot= 1.5382 N-N= 1.475451573104D+02 E-N=-2.531135521763D+02 KE=-2.110405354462D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RPM6|ZDO|C6H10|CYP15|20-Jan-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-3.495550471,-0.985649945,0.0233798778|C,-1.920853624 ,-0.9052565566,-0.1215516748|C,-1.2437637717,0.4793052725,0.1216494925 |C,-1.8829767474,1.4240015378,1.2198665382|C,-3.322437626,1.1750114208 ,0.9205636648|C,-3.6561015493,-0.1120045714,1.2211169387|H,-0.18894368 32,0.3079846927,0.3953204191|H,-1.4857136168,-1.6338228249,0.586316906 4|H,-1.6565760188,-1.2489075063,-1.1359241983|H,-3.9915791508,-0.60946 36378,-0.8860559486|H,-3.8197306813,-2.0265661559,0.1662350746|H,-1.56 71291654,1.1181610494,2.2304769581|H,-1.5561033437,2.463868827,1.07549 93801|H,-3.767273762,1.7324935755,0.1055353961|H,-3.4903265018,-0.5605 232671,2.1928667484|H,-1.2400074468,1.0365233694,-0.832671573||Version =EM64W-G09RevD.01|State=1-A|HF=0.0769256|RMSD=6.553e-009|RMSF=4.269e-0 05|Dipole=0.4995115,-0.1950168,-0.2804846|PG=C01 [X(C6H10)]||@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 20 21:44:45 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition structures\Exercise_1_minimum_1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.495550471,-0.985649945,0.0233798778 C,0,-1.920853624,-0.9052565566,-0.1215516748 C,0,-1.2437637717,0.4793052725,0.1216494925 C,0,-1.8829767474,1.4240015378,1.2198665382 C,0,-3.322437626,1.1750114208,0.9205636648 C,0,-3.6561015493,-0.1120045714,1.2211169387 H,0,-0.1889436832,0.3079846927,0.3953204191 H,0,-1.4857136168,-1.6338228249,0.5863169064 H,0,-1.6565760188,-1.2489075063,-1.1359241983 H,0,-3.9915791508,-0.6094636378,-0.8860559486 H,0,-3.8197306813,-2.0265661559,0.1662350746 H,0,-1.5671291654,1.1181610494,2.2304769581 H,0,-1.5561033437,2.463868827,1.0754993801 H,0,-3.767273762,1.7324935755,0.1055353961 H,0,-3.4903265018,-0.5605232671,2.1928667484 H,0,-1.2400074468,1.0365233694,-0.832671573 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5834 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4912 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.1021 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.0995 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5603 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1051 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.1031 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5834 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1031 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.1051 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4912 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.1021 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3631 calculate D2E/DX2 analytically ! ! R15 R(5,14) 1.083 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.083 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 98.6762 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 110.7776 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 110.6812 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 114.4791 calculate D2E/DX2 analytically ! ! A5 A(6,1,11) 114.7422 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 107.3163 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.5385 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 107.427 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 107.8548 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 108.319 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 108.409 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 106.816 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 117.5386 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 108.4089 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 108.3187 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 107.8551 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 107.4271 calculate D2E/DX2 analytically ! ! A18 A(7,3,16) 106.8159 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 98.6768 calculate D2E/DX2 analytically ! ! A20 A(3,4,12) 110.7778 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 110.6812 calculate D2E/DX2 analytically ! ! A22 A(5,4,12) 114.4791 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 114.7416 calculate D2E/DX2 analytically ! ! A24 A(12,4,13) 107.3161 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 110.4683 calculate D2E/DX2 analytically ! ! A26 A(4,5,14) 117.4896 calculate D2E/DX2 analytically ! ! A27 A(6,5,14) 123.4632 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 110.4698 calculate D2E/DX2 analytically ! ! A29 A(1,6,15) 117.4889 calculate D2E/DX2 analytically ! ! A30 A(5,6,15) 123.462 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -40.3426 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 82.0146 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -163.1715 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 80.0692 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -157.5736 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) -42.7597 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -161.0162 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,8) -38.659 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,9) 76.1549 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 66.8359 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,15) -82.2208 calculate D2E/DX2 analytically ! ! D12 D(10,1,6,5) -50.7943 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,15) 160.149 calculate D2E/DX2 analytically ! ! D14 D(11,1,6,5) -175.5387 calculate D2E/DX2 analytically ! ! D15 D(11,1,6,15) 35.4046 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 34.4382 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,7) 156.9846 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,16) -87.4609 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -87.4609 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,7) 35.0855 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,16) 150.6399 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,4) 156.9843 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,7) -80.4693 calculate D2E/DX2 analytically ! ! D24 D(9,2,3,16) 35.0852 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -40.343 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,12) 80.0692 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,13) -161.0163 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,5) -163.1721 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,12) -42.7598 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,13) 76.1547 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,5) 82.0139 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,12) -157.5738 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,13) -38.6593 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 66.8348 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,14) -82.2229 calculate D2E/DX2 analytically ! ! D36 D(12,4,5,6) -50.7961 calculate D2E/DX2 analytically ! ! D37 D(12,4,5,14) 160.1462 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) -175.5396 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,14) 35.4026 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) -92.143 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,15) 54.7118 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,1) 54.7127 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,15) -158.4326 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.495550 -0.985650 0.023380 2 6 0 -1.920854 -0.905257 -0.121552 3 6 0 -1.243764 0.479305 0.121649 4 6 0 -1.882977 1.424002 1.219867 5 6 0 -3.322438 1.175011 0.920564 6 6 0 -3.656102 -0.112005 1.221117 7 1 0 -0.188944 0.307985 0.395320 8 1 0 -1.485714 -1.633823 0.586317 9 1 0 -1.656576 -1.248908 -1.135924 10 1 0 -3.991579 -0.609464 -0.886056 11 1 0 -3.819731 -2.026566 0.166235 12 1 0 -1.567129 1.118161 2.230477 13 1 0 -1.556103 2.463869 1.075499 14 1 0 -3.767274 1.732494 0.105535 15 1 0 -3.490327 -0.560523 2.192867 16 1 0 -1.240007 1.036523 -0.832672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.583395 0.000000 3 C 2.688177 1.560323 0.000000 4 C 3.136622 2.688174 1.583390 0.000000 5 C 2.345925 2.716239 2.333057 1.491183 0.000000 6 C 1.491176 2.333044 2.716220 2.345909 1.363112 7 H 3.570081 2.176838 1.103128 2.189776 3.293387 8 H 2.185514 1.105094 2.177100 3.147935 3.372659 9 H 2.189776 1.103127 2.176838 3.570077 3.588819 10 H 1.102104 2.227075 3.122720 3.607782 2.626019 11 H 1.099549 2.223936 3.594021 4.094823 3.326622 12 H 3.607784 3.122720 2.227073 1.102103 2.190939 13 H 4.094825 3.594020 2.223933 1.099551 2.192053 14 H 2.732927 3.227780 2.817595 2.210764 1.083022 15 H 2.210754 2.817555 3.227728 2.732882 2.158477 16 H 3.147933 2.177097 1.105095 2.185512 2.725716 6 7 8 9 10 6 C 0.000000 7 H 3.588804 0.000000 8 H 2.725708 2.342799 0.000000 9 H 3.293371 2.631077 1.772983 0.000000 10 H 2.190933 4.116269 3.081648 2.433837 0.000000 11 H 2.192053 4.322641 2.403820 2.641895 1.773423 12 H 2.626009 2.433841 3.206759 4.116269 4.309921 13 H 3.326608 2.641894 4.127388 4.322638 4.384588 14 H 2.158484 3.862337 4.094967 3.858111 2.553102 15 H 1.083027 3.858057 2.784142 3.862300 3.119842 16 H 3.372636 1.772983 3.033916 2.342794 3.206754 11 12 13 14 15 11 H 0.000000 12 H 4.384589 0.000000 13 H 5.110262 1.773422 0.000000 14 H 3.759916 3.119843 2.522898 0.000000 15 H 2.522900 2.553054 3.759877 3.113130 0.000000 16 H 4.127385 3.081648 2.403819 2.784184 4.094921 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 -1.557003 -0.205776 0.187990 2 6 0 -0.771639 1.135301 -0.115083 3 6 0 0.771613 1.135314 0.115091 4 6 0 1.557002 -0.205741 -0.187994 5 6 0 0.571467 -1.174965 0.371428 6 6 0 -0.571438 -1.174958 -0.371433 7 1 0 1.215891 1.934363 -0.502186 8 1 0 -0.965474 1.401166 -1.170061 9 1 0 -1.215933 1.934331 0.502205 10 1 0 -1.741679 -0.314926 1.269015 11 1 0 -2.535920 -0.204153 -0.312737 12 1 0 1.741683 -0.314880 -1.269018 13 1 0 2.535921 -0.204102 0.312734 14 1 0 0.588487 -1.344036 1.441036 15 1 0 -0.588431 -1.343984 -1.441054 16 1 0 0.965439 1.401172 1.170073 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2766276 4.2004016 2.7266757 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.5451573104 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: "H:\Transition structures\Exercise_1_minimum_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.769256017579E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.66D-01 Max=2.97D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.23D-02 Max=2.45D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.08D-02 Max=1.06D-01 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.32D-03 Max=5.98D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=6.92D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.66D-05 Max=1.32D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=3.29D-06 Max=1.57D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 23 RMS=3.52D-07 Max=1.54D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=5.15D-08 Max=3.21D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.92D-09 Max=3.44D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09097 -0.95250 -0.92384 -0.77460 -0.73625 Alpha occ. eigenvalues -- -0.70460 -0.56713 -0.55649 -0.55600 -0.53037 Alpha occ. eigenvalues -- -0.47995 -0.45377 -0.45103 -0.43784 -0.42909 Alpha occ. eigenvalues -- -0.41324 -0.30176 Alpha virt. eigenvalues -- 0.02253 0.13621 0.14475 0.15235 0.18095 Alpha virt. eigenvalues -- 0.18709 0.19857 0.20902 0.21051 0.22235 Alpha virt. eigenvalues -- 0.22953 0.23295 0.23442 0.23513 0.23610 Alpha virt. eigenvalues -- 0.23947 0.25424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.232740 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.251608 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.251609 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.232737 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.178646 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.178633 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 0.872564 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871384 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872564 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860916 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.869808 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860917 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 0.869808 0.000000 0.000000 0.000000 14 H 0.000000 0.862341 0.000000 0.000000 15 H 0.000000 0.000000 0.862342 0.000000 16 H 0.000000 0.000000 0.000000 0.871384 Mulliken charges: 1 1 C -0.232740 2 C -0.251608 3 C -0.251609 4 C -0.232737 5 C -0.178646 6 C -0.178633 7 H 0.127436 8 H 0.128616 9 H 0.127436 10 H 0.139084 11 H 0.130192 12 H 0.139083 13 H 0.130192 14 H 0.137659 15 H 0.137658 16 H 0.128616 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036536 2 C 0.004444 3 C 0.004443 4 C 0.036538 5 C -0.040986 6 C -0.040975 APT charges: 1 1 C -0.137566 2 C -0.256440 3 C -0.256439 4 C -0.137556 5 C -0.249678 6 C -0.249652 7 H 0.122024 8 H 0.116148 9 H 0.122023 10 H 0.127211 11 H 0.126017 12 H 0.127210 13 H 0.126015 14 H 0.152251 15 H 0.152245 16 H 0.116148 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.115662 2 C -0.018269 3 C -0.018268 4 C 0.115669 5 C -0.097428 6 C -0.097407 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.5382 Z= 0.0000 Tot= 1.5382 N-N= 1.475451573104D+02 E-N=-2.531135521720D+02 KE=-2.110405354554D+01 Exact polarizability: 60.272 0.000 37.949 9.446 0.000 39.402 Approx polarizability: 39.524 0.000 25.668 7.292 0.000 29.206 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.1715 -0.1995 -0.0122 0.0978 3.5928 5.1207 Low frequencies --- 160.0144 254.6500 353.9208 Diagonal vibrational polarizability: 7.1090253 3.2658924 3.9212583 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 160.0144 254.6500 353.9207 Red. masses -- 1.6428 1.8495 2.1781 Frc consts -- 0.0248 0.0707 0.1607 IR Inten -- 0.0849 0.3862 4.0266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.06 0.03 0.00 0.14 0.05 -0.04 0.03 2 6 -0.03 0.02 0.14 -0.02 -0.02 -0.06 0.06 -0.05 0.03 3 6 0.03 0.02 -0.14 -0.02 0.02 -0.06 0.06 0.05 0.03 4 6 0.02 -0.03 0.06 0.03 0.00 0.14 0.05 0.04 0.03 5 6 -0.03 0.01 0.04 -0.02 -0.07 -0.09 -0.10 0.16 -0.08 6 6 0.03 0.01 -0.04 -0.02 0.07 -0.09 -0.10 -0.16 -0.08 7 1 -0.09 -0.14 -0.42 -0.04 -0.07 -0.19 0.02 0.03 -0.01 8 1 -0.22 0.28 0.25 -0.03 -0.18 -0.10 0.09 -0.10 0.01 9 1 0.09 -0.14 0.42 -0.04 0.07 -0.19 0.02 -0.03 -0.01 10 1 -0.14 -0.13 -0.09 0.31 -0.01 0.19 0.13 -0.07 0.05 11 1 0.03 0.00 -0.16 -0.09 -0.02 0.39 0.00 0.04 0.13 12 1 0.14 -0.13 0.09 0.31 0.01 0.19 0.13 0.07 0.05 13 1 -0.03 0.00 0.16 -0.09 0.02 0.39 0.00 -0.04 0.13 14 1 -0.09 0.03 0.04 -0.05 -0.27 -0.12 -0.32 0.54 0.01 15 1 0.09 0.03 -0.04 -0.05 0.27 -0.12 -0.32 -0.54 0.01 16 1 0.22 0.28 -0.25 -0.03 0.18 -0.10 0.09 0.10 0.01 4 5 6 A A A Frequencies -- 472.9582 529.8020 550.9117 Red. masses -- 3.6833 2.3171 2.0419 Frc consts -- 0.4854 0.3832 0.3651 IR Inten -- 0.0124 0.7418 10.0485 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.03 -0.04 0.04 -0.07 0.04 0.09 0.07 -0.01 2 6 0.03 0.14 0.00 -0.01 -0.04 -0.01 -0.12 0.13 -0.03 3 6 -0.03 0.14 0.00 0.01 -0.04 0.01 -0.12 -0.13 -0.03 4 6 -0.25 0.03 0.04 -0.04 -0.07 -0.04 0.09 -0.07 -0.01 5 6 -0.04 -0.17 0.07 -0.10 0.12 0.15 0.04 0.02 -0.01 6 6 0.04 -0.17 -0.07 0.10 0.12 -0.15 0.04 -0.02 -0.01 7 1 0.06 0.03 -0.09 0.02 -0.02 0.05 0.01 -0.04 0.20 8 1 -0.04 0.24 0.04 0.00 -0.11 -0.02 -0.26 0.37 0.08 9 1 -0.06 0.03 0.09 -0.02 -0.02 -0.05 0.01 0.04 0.20 10 1 0.44 0.03 0.01 0.31 -0.19 0.08 0.26 0.11 0.04 11 1 0.15 0.03 0.14 -0.07 -0.10 0.29 0.01 -0.06 0.16 12 1 -0.44 0.03 -0.01 -0.31 -0.19 -0.08 0.26 -0.11 0.04 13 1 -0.15 0.03 -0.14 0.07 -0.10 -0.29 0.01 0.06 0.16 14 1 -0.07 -0.25 0.05 -0.28 0.28 0.17 -0.08 0.28 0.05 15 1 0.07 -0.25 -0.05 0.28 0.28 -0.17 -0.08 -0.28 0.05 16 1 0.04 0.24 -0.04 0.00 -0.11 0.02 -0.26 -0.37 0.08 7 8 9 A A A Frequencies -- 750.8931 831.7902 839.6925 Red. masses -- 1.4780 1.4012 2.0287 Frc consts -- 0.4910 0.5712 0.8428 IR Inten -- 32.7494 0.5347 123.4890 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.00 0.07 0.01 0.06 0.07 0.02 -0.02 2 6 -0.06 0.03 0.07 0.03 0.00 0.08 -0.05 0.07 0.04 3 6 -0.06 -0.03 0.07 -0.03 0.00 -0.08 -0.05 -0.07 0.04 4 6 0.02 -0.06 0.00 -0.07 0.01 -0.06 0.07 -0.02 -0.02 5 6 0.06 -0.06 -0.03 -0.03 -0.02 0.02 -0.06 0.17 0.01 6 6 0.06 0.06 -0.03 0.03 -0.02 -0.02 -0.06 -0.17 0.01 7 1 -0.19 -0.25 -0.33 0.00 0.19 0.20 -0.12 -0.19 -0.20 8 1 0.19 -0.30 -0.09 0.05 -0.30 -0.03 0.12 -0.09 -0.04 9 1 -0.19 0.25 -0.33 0.00 0.19 -0.20 -0.12 0.19 -0.20 10 1 -0.12 -0.05 -0.04 -0.31 -0.18 -0.05 0.04 0.00 -0.02 11 1 0.08 0.04 -0.13 0.22 0.17 -0.29 0.09 0.04 -0.06 12 1 -0.12 0.05 -0.04 0.31 -0.18 0.05 0.04 0.00 -0.02 13 1 0.08 -0.04 -0.13 -0.22 0.17 0.29 0.09 -0.04 -0.06 14 1 -0.12 0.28 0.04 -0.07 0.10 0.04 0.29 -0.48 -0.12 15 1 -0.12 -0.28 0.04 0.07 0.10 -0.04 0.29 0.48 -0.12 16 1 0.19 0.30 -0.09 -0.05 -0.30 0.03 0.12 0.09 -0.04 10 11 12 A A A Frequencies -- 883.5214 926.7319 957.4111 Red. masses -- 3.2484 1.3779 1.2359 Frc consts -- 1.4940 0.6972 0.6675 IR Inten -- 8.6401 4.0217 41.8309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.17 0.03 0.06 0.00 0.10 -0.04 0.02 -0.04 2 6 -0.12 0.23 0.00 -0.01 0.00 -0.04 -0.02 0.00 0.06 3 6 0.12 0.23 0.00 -0.01 0.00 -0.04 0.02 0.00 -0.06 4 6 0.07 -0.17 -0.03 0.06 0.00 0.10 0.04 0.02 0.04 5 6 0.00 -0.02 -0.02 0.00 0.02 -0.03 0.01 0.03 0.04 6 6 0.00 -0.02 0.02 0.00 -0.02 -0.03 -0.01 0.03 -0.04 7 1 0.34 0.19 0.21 0.13 -0.01 0.06 -0.01 0.13 0.11 8 1 -0.05 -0.08 -0.07 -0.26 0.02 0.02 0.03 -0.18 -0.01 9 1 -0.34 0.19 -0.21 0.13 0.01 0.06 0.01 0.13 -0.11 10 1 -0.11 -0.17 0.01 -0.40 0.00 -0.02 0.13 -0.25 -0.02 11 1 -0.02 -0.38 -0.06 0.24 0.00 -0.34 -0.13 0.20 0.15 12 1 0.11 -0.17 -0.01 -0.40 0.00 -0.02 -0.13 -0.25 0.02 13 1 0.02 -0.38 0.06 0.24 0.00 -0.34 0.13 0.20 -0.15 14 1 -0.01 0.00 -0.01 -0.21 -0.10 -0.04 0.11 -0.51 -0.07 15 1 0.01 0.00 0.01 -0.21 0.10 -0.04 -0.11 -0.51 0.07 16 1 0.05 -0.08 0.07 -0.26 -0.02 0.02 -0.03 -0.18 0.01 13 14 15 A A A Frequencies -- 995.7421 1012.3126 1036.5219 Red. masses -- 2.9587 1.5731 1.0248 Frc consts -- 1.7284 0.9498 0.6487 IR Inten -- 4.6923 24.5592 0.1466 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.16 -0.04 0.07 -0.04 0.04 0.00 0.00 0.01 2 6 -0.06 -0.22 0.01 0.02 -0.02 -0.04 -0.01 0.01 -0.02 3 6 -0.06 0.22 0.01 -0.02 -0.02 0.04 -0.01 -0.01 -0.02 4 6 0.10 -0.16 -0.04 -0.07 -0.04 -0.04 0.00 0.00 0.01 5 6 -0.02 0.00 0.01 -0.02 0.12 0.02 0.00 0.00 0.01 6 6 -0.02 0.00 0.01 0.02 0.12 -0.02 0.00 0.00 0.01 7 1 -0.32 0.39 0.13 0.04 -0.14 -0.09 0.12 -0.07 0.00 8 1 -0.09 -0.02 0.05 -0.02 0.07 0.00 -0.19 -0.06 0.00 9 1 -0.32 -0.39 0.13 -0.04 -0.14 0.09 0.12 0.07 0.00 10 1 0.05 0.12 -0.03 -0.13 0.10 0.00 0.00 -0.46 -0.04 11 1 0.06 0.33 0.00 0.19 -0.26 -0.23 -0.03 0.42 0.06 12 1 0.05 -0.12 -0.03 0.13 0.10 0.00 0.00 0.46 -0.04 13 1 0.06 -0.33 0.00 -0.19 -0.26 0.23 -0.03 -0.42 0.06 14 1 0.01 -0.07 0.00 0.24 -0.44 -0.10 0.18 0.09 0.02 15 1 0.01 0.07 0.00 -0.24 -0.44 0.10 0.18 -0.09 0.02 16 1 -0.09 0.02 0.05 0.02 0.07 0.00 -0.19 0.06 0.00 16 17 18 A A A Frequencies -- 1048.7599 1126.6728 1140.4686 Red. masses -- 1.7564 2.3377 1.2953 Frc consts -- 1.1382 1.7484 0.9926 IR Inten -- 1.6677 2.1956 4.9941 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 -0.02 -0.05 -0.08 -0.04 -0.04 0.06 -0.02 2 6 -0.13 -0.05 0.05 0.19 0.05 0.10 -0.01 -0.06 0.04 3 6 0.13 -0.05 -0.05 -0.19 0.05 -0.10 -0.01 0.06 0.04 4 6 -0.01 0.09 0.02 0.05 -0.08 0.04 -0.04 -0.06 -0.02 5 6 -0.03 -0.03 0.02 0.00 0.02 0.00 0.03 0.03 -0.03 6 6 0.03 -0.03 -0.02 0.00 0.02 0.00 0.03 -0.03 -0.03 7 1 -0.17 0.22 0.09 -0.15 0.16 0.07 0.41 -0.23 -0.01 8 1 -0.09 -0.15 0.01 0.09 -0.20 0.03 -0.33 -0.22 0.05 9 1 0.17 0.22 -0.09 0.15 0.16 -0.07 0.41 0.23 -0.01 10 1 -0.01 0.33 0.01 0.16 0.50 0.06 0.01 0.18 0.00 11 1 0.01 -0.48 -0.02 -0.06 -0.21 0.04 -0.07 -0.19 0.06 12 1 0.01 0.33 -0.01 -0.16 0.50 -0.06 0.01 -0.18 0.00 13 1 -0.01 -0.48 0.02 0.06 -0.21 -0.04 -0.07 0.19 0.06 14 1 -0.07 -0.07 0.01 -0.10 -0.04 -0.01 0.17 0.05 -0.03 15 1 0.07 -0.07 -0.01 0.10 -0.04 0.01 0.17 -0.05 -0.03 16 1 0.09 -0.15 -0.01 -0.09 -0.20 -0.03 -0.33 0.22 0.05 19 20 21 A A A Frequencies -- 1142.1813 1186.5114 1202.1880 Red. masses -- 1.3977 1.3694 1.3803 Frc consts -- 1.0743 1.1359 1.1753 IR Inten -- 0.3768 1.4901 2.8980 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.05 0.05 -0.01 -0.08 0.06 0.03 -0.05 2 6 -0.03 -0.03 0.09 0.02 0.00 0.00 0.01 -0.02 0.00 3 6 0.03 -0.03 -0.09 -0.02 0.00 0.00 0.01 0.02 0.00 4 6 -0.04 0.01 0.05 -0.05 -0.01 0.08 0.06 -0.03 -0.05 5 6 0.02 0.03 -0.04 0.04 0.04 -0.07 -0.07 -0.04 0.05 6 6 -0.02 0.03 0.04 -0.04 0.04 0.07 -0.07 0.04 0.05 7 1 0.52 -0.21 0.06 -0.26 0.15 0.02 0.09 -0.04 0.00 8 1 0.34 -0.04 0.00 -0.10 -0.09 -0.01 -0.05 -0.06 0.00 9 1 -0.52 -0.21 -0.06 0.26 0.15 -0.02 0.09 0.04 0.00 10 1 0.12 0.06 -0.01 0.19 -0.37 -0.07 0.10 -0.45 -0.07 11 1 0.01 -0.06 0.01 0.03 -0.24 -0.02 0.04 -0.45 -0.02 12 1 -0.12 0.06 0.01 -0.19 -0.37 0.07 0.10 0.45 -0.07 13 1 -0.01 -0.06 -0.01 -0.03 -0.24 0.02 0.04 0.45 -0.02 14 1 0.11 0.12 -0.02 0.29 0.23 -0.02 -0.20 -0.09 0.04 15 1 -0.11 0.12 0.02 -0.29 0.23 0.02 -0.20 0.09 0.04 16 1 -0.34 -0.04 0.00 0.10 -0.09 0.01 -0.05 0.06 0.00 22 23 24 A A A Frequencies -- 1225.7010 1225.8712 1231.2604 Red. masses -- 1.1630 1.2724 1.7149 Frc consts -- 1.0294 1.1266 1.5317 IR Inten -- 0.9119 2.8627 2.1480 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.04 -0.02 -0.01 -0.05 -0.06 0.10 0.06 2 6 -0.04 0.00 -0.01 -0.01 -0.01 0.01 -0.02 -0.04 -0.03 3 6 0.04 0.00 0.01 -0.01 0.01 0.01 -0.02 0.04 -0.03 4 6 -0.03 -0.04 0.04 -0.02 0.01 -0.05 -0.06 -0.10 0.06 5 6 0.02 0.03 -0.02 0.08 0.04 0.03 0.07 0.07 -0.03 6 6 -0.02 0.03 0.02 0.08 -0.04 0.03 0.07 -0.07 -0.03 7 1 0.12 -0.08 -0.02 0.09 -0.08 -0.03 0.08 0.02 0.04 8 1 -0.48 -0.32 -0.01 -0.04 -0.02 0.01 0.39 0.29 -0.03 9 1 -0.12 -0.08 0.02 0.09 0.09 -0.03 0.08 -0.02 0.04 10 1 0.09 0.24 0.00 0.05 0.00 -0.03 -0.23 -0.29 -0.02 11 1 0.03 0.27 -0.04 -0.09 0.21 0.12 -0.11 -0.20 0.15 12 1 -0.09 0.24 0.00 0.05 0.00 -0.03 -0.23 0.29 -0.02 13 1 -0.03 0.27 0.04 -0.09 -0.21 0.12 -0.11 0.20 0.15 14 1 0.01 0.04 -0.01 -0.57 -0.27 0.00 0.03 -0.01 -0.03 15 1 -0.01 0.04 0.01 -0.57 0.27 0.00 0.03 0.01 -0.03 16 1 0.48 -0.32 0.01 -0.05 0.02 0.01 0.39 -0.29 -0.03 25 26 27 A A A Frequencies -- 1240.7112 1279.2801 1279.9444 Red. masses -- 1.2870 1.1002 1.1005 Frc consts -- 1.1673 1.0609 1.0622 IR Inten -- 1.3600 17.1069 14.5343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 2 6 -0.01 0.00 0.01 -0.04 0.05 -0.02 0.04 -0.04 0.01 3 6 0.01 0.00 -0.01 -0.04 -0.05 -0.02 -0.04 -0.04 -0.01 4 6 0.03 -0.02 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 5 6 -0.04 -0.03 0.09 0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.04 -0.03 -0.09 0.01 -0.01 0.00 0.00 0.00 0.00 7 1 -0.01 0.06 0.05 0.14 0.21 0.42 0.24 0.14 0.40 8 1 0.02 0.06 0.02 0.19 -0.44 -0.17 -0.33 0.34 0.16 9 1 0.01 0.06 -0.05 0.14 -0.21 0.42 -0.24 0.14 -0.40 10 1 -0.04 0.17 0.01 0.00 0.01 -0.01 -0.01 -0.05 0.00 11 1 -0.02 0.11 0.01 0.00 0.01 0.00 -0.01 -0.06 0.01 12 1 0.04 0.17 -0.01 0.00 -0.01 -0.01 0.01 -0.05 0.00 13 1 0.02 0.11 -0.01 0.00 -0.01 0.00 0.01 -0.06 -0.01 14 1 0.63 0.18 0.10 -0.02 -0.01 0.00 -0.02 -0.02 -0.01 15 1 -0.63 0.18 -0.10 -0.02 0.01 0.00 0.02 -0.02 0.01 16 1 -0.02 0.06 -0.02 0.19 0.44 -0.17 0.33 0.34 -0.16 28 29 30 A A A Frequencies -- 1289.7467 1308.3301 1318.7784 Red. masses -- 1.2977 1.1321 1.3599 Frc consts -- 1.2718 1.1417 1.3935 IR Inten -- 14.4668 50.7524 4.1172 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 -0.05 0.00 0.03 -0.09 0.06 0.04 2 6 -0.07 -0.03 0.01 -0.04 -0.04 0.00 0.03 0.01 -0.01 3 6 0.07 -0.03 -0.01 -0.04 0.04 0.00 -0.03 0.01 0.01 4 6 -0.01 -0.07 0.00 -0.05 0.00 0.03 0.09 0.06 -0.04 5 6 0.01 0.03 -0.03 0.00 0.00 0.00 -0.02 -0.03 0.03 6 6 -0.01 0.03 0.03 0.00 0.00 0.00 0.02 -0.03 -0.03 7 1 -0.19 0.22 0.13 0.18 -0.08 0.01 0.13 -0.13 -0.07 8 1 0.20 0.25 0.04 0.16 0.10 -0.01 -0.10 -0.12 -0.01 9 1 0.19 0.22 -0.13 0.18 0.08 0.01 -0.13 -0.13 0.07 10 1 0.29 0.13 0.08 0.45 -0.03 0.10 0.44 -0.12 0.10 11 1 0.14 0.27 -0.27 0.19 0.06 -0.41 0.16 -0.11 -0.41 12 1 -0.29 0.13 -0.08 0.45 0.03 0.10 -0.44 -0.12 -0.10 13 1 -0.14 0.27 0.27 0.19 -0.06 -0.41 -0.16 -0.11 0.41 14 1 -0.07 -0.01 -0.02 -0.02 0.00 0.01 0.03 0.00 0.02 15 1 0.07 -0.01 0.02 -0.02 0.00 0.01 -0.03 0.00 -0.02 16 1 -0.20 0.25 -0.04 0.16 -0.10 -0.01 0.10 -0.12 0.01 31 32 33 A A A Frequencies -- 1334.3814 1639.4389 2663.1203 Red. masses -- 1.6650 8.2191 1.0805 Frc consts -- 1.7467 13.0157 4.5149 IR Inten -- 2.8771 3.3393 5.8099 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.08 -0.03 0.03 -0.01 0.02 0.01 0.00 0.01 2 6 -0.09 -0.06 0.00 -0.01 0.00 0.00 0.01 -0.02 -0.05 3 6 -0.09 0.06 0.00 0.01 0.00 0.00 -0.01 -0.02 0.05 4 6 0.09 0.08 -0.03 -0.03 -0.01 -0.02 -0.01 0.00 -0.01 5 6 -0.05 -0.05 0.02 0.50 0.02 0.28 0.00 0.00 0.00 6 6 -0.05 0.05 0.02 -0.50 0.02 -0.28 0.00 0.00 0.00 7 1 0.41 -0.22 0.01 -0.01 0.01 0.01 0.19 0.33 -0.23 8 1 0.34 0.17 -0.03 0.01 0.01 0.00 0.10 -0.14 0.48 9 1 0.41 0.22 0.01 0.01 0.01 -0.01 -0.19 0.33 0.23 10 1 -0.20 0.14 -0.04 -0.06 0.04 0.01 0.03 0.01 -0.16 11 1 -0.03 0.15 0.16 0.05 -0.20 -0.15 -0.11 0.00 -0.05 12 1 -0.20 -0.14 -0.04 0.06 0.04 -0.01 -0.03 0.01 0.16 13 1 -0.03 -0.15 0.16 -0.05 -0.20 0.15 0.11 0.00 0.05 14 1 0.03 0.02 0.02 -0.13 0.05 0.29 0.00 0.00 -0.01 15 1 0.03 -0.02 0.02 0.13 0.05 -0.29 0.00 0.00 0.01 16 1 0.34 -0.17 -0.03 -0.01 0.01 0.00 -0.10 -0.14 -0.48 34 35 36 A A A Frequencies -- 2676.6227 2688.9597 2692.0215 Red. masses -- 1.0858 1.0874 1.0909 Frc consts -- 4.5831 4.6323 4.6578 IR Inten -- 7.0487 0.0201 85.3239 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.03 -0.03 0.00 -0.05 0.02 0.00 0.04 2 6 -0.01 0.01 0.04 0.00 -0.01 -0.02 -0.01 0.01 0.04 3 6 -0.01 -0.01 0.04 0.00 -0.01 0.02 -0.01 -0.01 0.04 4 6 -0.02 0.00 -0.03 0.03 0.00 0.05 0.02 0.00 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.16 0.29 -0.20 0.07 0.12 -0.09 0.15 0.27 -0.19 8 1 -0.08 0.11 -0.36 0.02 -0.04 0.11 -0.05 0.08 -0.24 9 1 0.16 -0.29 -0.20 -0.07 0.12 0.09 0.15 -0.27 -0.19 10 1 -0.07 -0.03 0.33 -0.11 -0.05 0.46 0.09 0.04 -0.37 11 1 0.26 0.00 0.11 0.43 0.00 0.19 -0.36 0.00 -0.16 12 1 -0.07 0.03 0.33 0.11 -0.05 -0.46 0.09 -0.04 -0.37 13 1 0.26 0.00 0.11 -0.43 0.00 -0.19 -0.36 0.00 -0.16 14 1 0.00 0.01 -0.04 0.01 -0.01 0.08 0.00 -0.01 0.08 15 1 0.00 -0.01 -0.04 -0.01 -0.01 -0.08 0.00 0.01 0.08 16 1 -0.08 -0.11 -0.36 -0.02 -0.04 -0.11 -0.05 -0.08 -0.24 37 38 39 A A A Frequencies -- 2738.6344 2738.7817 2751.7517 Red. masses -- 1.0447 1.0513 1.0496 Frc consts -- 4.6164 4.6463 4.6829 IR Inten -- 41.3160 26.8538 78.8061 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.04 0.00 -0.01 2 6 -0.02 0.04 -0.01 -0.03 0.03 -0.02 0.00 0.00 0.00 3 6 0.02 0.04 0.01 -0.03 -0.03 -0.02 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.04 0.00 -0.01 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 7 1 -0.21 -0.37 0.30 0.18 0.33 -0.27 0.00 0.00 0.00 8 1 0.08 -0.10 0.45 0.09 -0.12 0.51 0.01 -0.01 0.04 9 1 0.21 -0.37 -0.30 0.18 -0.33 -0.27 0.00 0.00 0.00 10 1 -0.01 -0.01 0.04 0.00 0.00 0.01 -0.07 -0.04 0.43 11 1 0.00 0.00 0.00 0.06 0.00 0.03 -0.44 0.00 -0.23 12 1 0.01 -0.01 -0.04 0.00 0.00 0.01 -0.07 0.04 0.43 13 1 0.00 0.00 0.00 0.06 0.00 0.03 -0.44 0.00 -0.23 14 1 0.00 -0.02 0.09 0.00 0.00 -0.01 -0.01 0.04 -0.24 15 1 0.00 -0.02 -0.09 0.00 0.00 -0.01 -0.01 -0.04 -0.24 16 1 -0.08 -0.11 -0.45 0.09 0.12 0.50 0.01 0.01 0.04 40 41 42 A A A Frequencies -- 2752.1252 2757.4455 2770.0803 Red. masses -- 1.0567 1.0593 1.0765 Frc consts -- 4.7157 4.7453 4.8666 IR Inten -- 1.9615 0.3927 140.1304 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.03 0.00 0.02 -0.01 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.00 0.00 0.03 0.00 -0.02 -0.01 0.00 0.02 5 6 -0.01 0.01 -0.04 0.00 0.01 -0.03 0.00 -0.01 0.05 6 6 0.01 0.01 0.04 0.00 0.01 0.03 0.00 0.01 0.05 7 1 0.03 0.05 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 8 1 -0.01 0.01 -0.05 -0.01 0.01 -0.04 0.00 0.01 -0.03 9 1 -0.03 0.05 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 -0.04 -0.03 0.27 0.07 0.04 -0.40 0.04 0.02 -0.22 11 1 -0.33 0.00 -0.17 0.31 0.00 0.17 0.11 0.00 0.06 12 1 0.04 -0.03 -0.27 -0.07 0.04 0.40 0.04 -0.02 -0.22 13 1 0.33 0.00 0.17 -0.31 0.00 -0.17 0.11 0.00 0.06 14 1 0.02 -0.10 0.52 0.01 -0.09 0.44 -0.03 0.12 -0.64 15 1 -0.02 -0.10 -0.52 -0.01 -0.09 -0.44 -0.03 -0.12 -0.64 16 1 0.01 0.01 0.05 0.01 0.01 0.04 0.00 -0.01 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.02550 429.65920 661.88334 X 1.00000 0.00000 -0.00111 Y 0.00000 1.00000 0.00000 Z 0.00111 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25324 0.20159 0.13086 Rotational constants (GHZ): 5.27663 4.20040 2.72668 Zero-point vibrational energy 352938.1 (Joules/Mol) 84.35423 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 230.22 366.38 509.21 680.48 762.27 (Kelvin) 792.64 1080.37 1196.76 1208.13 1271.19 1333.36 1377.50 1432.65 1456.49 1491.32 1508.93 1621.03 1640.88 1643.34 1707.12 1729.68 1763.51 1763.75 1771.51 1785.10 1840.60 1841.55 1855.66 1882.39 1897.43 1919.87 2358.78 3831.63 3851.06 3868.81 3873.21 3940.28 3940.49 3959.15 3959.69 3967.34 3985.52 Zero-point correction= 0.134427 (Hartree/Particle) Thermal correction to Energy= 0.140104 Thermal correction to Enthalpy= 0.141048 Thermal correction to Gibbs Free Energy= 0.105715 Sum of electronic and zero-point Energies= 0.211353 Sum of electronic and thermal Energies= 0.217029 Sum of electronic and thermal Enthalpies= 0.217973 Sum of electronic and thermal Free Energies= 0.182641 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.916 22.402 74.364 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.078 Vibrational 86.139 16.441 9.156 Vibration 1 0.622 1.891 2.550 Vibration 2 0.665 1.755 1.698 Vibration 3 0.730 1.567 1.149 Vibration 4 0.830 1.310 0.729 Vibration 5 0.885 1.184 0.588 Vibration 6 0.906 1.138 0.542 Q Log10(Q) Ln(Q) Total Bot 0.236853D-48 -48.625520 -111.964398 Total V=0 0.160874D+14 13.206486 30.409058 Vib (Bot) 0.725862D-61 -61.139146 -140.778086 Vib (Bot) 1 0.126342D+01 0.101546 0.233819 Vib (Bot) 2 0.764730D+00 -0.116492 -0.268233 Vib (Bot) 3 0.519970D+00 -0.284021 -0.653983 Vib (Bot) 4 0.355747D+00 -0.448859 -1.033536 Vib (Bot) 5 0.301921D+00 -0.520106 -1.197589 Vib (Bot) 6 0.284610D+00 -0.545749 -1.256634 Vib (V=0) 0.493015D+01 0.692860 1.595370 Vib (V=0) 1 0.185876D+01 0.269223 0.619908 Vib (V=0) 2 0.141368D+01 0.150351 0.346196 Vib (V=0) 3 0.122137D+01 0.086846 0.199970 Vib (V=0) 4 0.111364D+01 0.046745 0.107635 Vib (V=0) 5 0.108409D+01 0.035064 0.080737 Vib (V=0) 6 0.107533D+01 0.031541 0.072626 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.111642D+06 5.047828 11.623055 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108326 0.000043240 0.000026213 2 6 -0.000108305 -0.000064461 -0.000024368 3 6 0.000013911 0.000100501 0.000076464 4 6 -0.000005995 -0.000081338 -0.000085435 5 6 -0.000018351 0.000068767 -0.000066263 6 6 0.000006045 -0.000064060 0.000076567 7 1 -0.000016131 -0.000008902 -0.000008131 8 1 0.000007144 0.000000656 0.000012105 9 1 0.000005377 0.000013126 0.000014085 10 1 -0.000012818 -0.000000862 -0.000018349 11 1 -0.000007115 -0.000008602 -0.000011174 12 1 0.000009840 0.000001661 0.000020353 13 1 0.000010490 0.000006444 0.000009392 14 1 0.000021194 -0.000023487 0.000034203 15 1 -0.000006618 0.000017838 -0.000043663 16 1 -0.000006994 -0.000000520 -0.000011999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108326 RMS 0.000042686 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082896 RMS 0.000016819 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00132 0.00554 0.01074 0.01471 0.02255 Eigenvalues --- 0.02671 0.03012 0.03043 0.03476 0.03627 Eigenvalues --- 0.03816 0.05038 0.05419 0.05468 0.05544 Eigenvalues --- 0.05882 0.06283 0.06921 0.07383 0.07933 Eigenvalues --- 0.08622 0.09731 0.09764 0.10179 0.14655 Eigenvalues --- 0.16937 0.23287 0.23697 0.25295 0.25311 Eigenvalues --- 0.25625 0.25689 0.26354 0.26858 0.27143 Eigenvalues --- 0.27800 0.27997 0.30887 0.33638 0.40838 Eigenvalues --- 0.41628 0.62225 Angle between quadratic step and forces= 73.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037842 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99218 -0.00008 0.00000 -0.00046 -0.00046 2.99172 R2 2.81791 -0.00001 0.00000 0.00006 0.00006 2.81797 R3 2.08268 0.00002 0.00000 0.00012 0.00012 2.08280 R4 2.07785 0.00001 0.00000 0.00006 0.00006 2.07791 R5 2.94858 0.00004 0.00000 0.00028 0.00028 2.94886 R6 2.08833 0.00001 0.00000 0.00006 0.00006 2.08838 R7 2.08461 -0.00002 0.00000 -0.00007 -0.00007 2.08454 R8 2.99217 -0.00008 0.00000 -0.00045 -0.00045 2.99172 R9 2.08461 -0.00002 0.00000 -0.00007 -0.00007 2.08454 R10 2.08833 0.00001 0.00000 0.00006 0.00006 2.08838 R11 2.81793 -0.00001 0.00000 0.00004 0.00004 2.81797 R12 2.08267 0.00002 0.00000 0.00012 0.00012 2.08280 R13 2.07785 0.00001 0.00000 0.00006 0.00006 2.07791 R14 2.57591 0.00003 0.00000 0.00011 0.00011 2.57602 R15 2.04661 -0.00005 0.00000 -0.00021 -0.00021 2.04641 R16 2.04662 -0.00005 0.00000 -0.00022 -0.00022 2.04641 A1 1.72222 0.00001 0.00000 0.00010 0.00010 1.72232 A2 1.93343 0.00000 0.00000 0.00010 0.00010 1.93353 A3 1.93175 -0.00001 0.00000 0.00010 0.00010 1.93185 A4 1.99804 0.00000 0.00000 -0.00004 -0.00004 1.99800 A5 2.00263 0.00000 0.00000 0.00006 0.00006 2.00269 A6 1.87302 -0.00001 0.00000 -0.00027 -0.00027 1.87275 A7 2.05143 0.00000 0.00000 -0.00019 -0.00019 2.05124 A8 1.87496 0.00000 0.00000 0.00017 0.00017 1.87512 A9 1.88242 0.00001 0.00000 0.00029 0.00029 1.88271 A10 1.89052 0.00000 0.00000 -0.00016 -0.00016 1.89036 A11 1.89209 -0.00001 0.00000 -0.00013 -0.00013 1.89196 A12 1.86429 0.00000 0.00000 0.00005 0.00005 1.86434 A13 2.05144 0.00000 0.00000 -0.00020 -0.00020 2.05124 A14 1.89209 -0.00001 0.00000 -0.00013 -0.00013 1.89196 A15 1.89052 0.00000 0.00000 -0.00015 -0.00015 1.89036 A16 1.88243 0.00001 0.00000 0.00028 0.00028 1.88271 A17 1.87496 0.00000 0.00000 0.00017 0.00017 1.87512 A18 1.86429 0.00000 0.00000 0.00005 0.00005 1.86434 A19 1.72224 0.00001 0.00000 0.00008 0.00008 1.72232 A20 1.93344 0.00000 0.00000 0.00009 0.00009 1.93353 A21 1.93175 -0.00001 0.00000 0.00010 0.00010 1.93185 A22 1.99804 0.00000 0.00000 -0.00004 -0.00004 1.99800 A23 2.00262 0.00000 0.00000 0.00007 0.00007 2.00269 A24 1.87302 -0.00001 0.00000 -0.00027 -0.00027 1.87275 A25 1.92803 -0.00002 0.00000 -0.00020 -0.00020 1.92784 A26 2.05058 0.00000 0.00000 0.00008 0.00008 2.05066 A27 2.15484 0.00001 0.00000 0.00010 0.00010 2.15494 A28 1.92806 -0.00002 0.00000 -0.00023 -0.00023 1.92784 A29 2.05057 0.00001 0.00000 0.00009 0.00009 2.05066 A30 2.15482 0.00001 0.00000 0.00012 0.00012 2.15494 D1 -0.70411 0.00000 0.00000 -0.00057 -0.00057 -0.70468 D2 1.43143 -0.00001 0.00000 -0.00078 -0.00078 1.43064 D3 -2.84788 0.00000 0.00000 -0.00050 -0.00050 -2.84838 D4 1.39747 0.00000 0.00000 -0.00053 -0.00053 1.39694 D5 -2.75018 0.00000 0.00000 -0.00074 -0.00074 -2.75092 D6 -0.74630 0.00001 0.00000 -0.00045 -0.00045 -0.74675 D7 -2.81026 -0.00001 0.00000 -0.00074 -0.00074 -2.81100 D8 -0.67473 -0.00001 0.00000 -0.00095 -0.00095 -0.67567 D9 1.32915 0.00000 0.00000 -0.00066 -0.00066 1.32849 D10 1.16651 0.00001 0.00000 0.00026 0.00026 1.16676 D11 -1.43502 0.00001 0.00000 0.00024 0.00024 -1.43479 D12 -0.88653 0.00000 0.00000 0.00010 0.00010 -0.88643 D13 2.79513 0.00000 0.00000 0.00008 0.00008 2.79521 D14 -3.06373 0.00001 0.00000 0.00046 0.00046 -3.06327 D15 0.61793 0.00000 0.00000 0.00044 0.00044 0.61837 D16 0.60106 0.00000 0.00000 0.00073 0.00073 0.60179 D17 2.73990 0.00000 0.00000 0.00087 0.00087 2.74076 D18 -1.52648 0.00000 0.00000 0.00078 0.00078 -1.52570 D19 -1.52648 0.00000 0.00000 0.00078 0.00078 -1.52570 D20 0.61236 0.00000 0.00000 0.00091 0.00091 0.61327 D21 2.62916 0.00000 0.00000 0.00083 0.00083 2.62999 D22 2.73989 0.00000 0.00000 0.00087 0.00087 2.74076 D23 -1.40445 0.00001 0.00000 0.00100 0.00100 -1.40345 D24 0.61235 0.00000 0.00000 0.00092 0.00092 0.61327 D25 -0.70412 0.00000 0.00000 -0.00057 -0.00057 -0.70468 D26 1.39747 0.00000 0.00000 -0.00053 -0.00053 1.39694 D27 -2.81026 -0.00001 0.00000 -0.00074 -0.00074 -2.81100 D28 -2.84789 0.00000 0.00000 -0.00049 -0.00049 -2.84838 D29 -0.74630 0.00001 0.00000 -0.00045 -0.00045 -0.74675 D30 1.32915 0.00000 0.00000 -0.00066 -0.00066 1.32849 D31 1.43141 -0.00001 0.00000 -0.00077 -0.00077 1.43064 D32 -2.75018 0.00000 0.00000 -0.00074 -0.00074 -2.75092 D33 -0.67473 -0.00001 0.00000 -0.00094 -0.00094 -0.67567 D34 1.16649 0.00001 0.00000 0.00027 0.00027 1.16676 D35 -1.43506 0.00001 0.00000 0.00027 0.00027 -1.43479 D36 -0.88656 0.00000 0.00000 0.00013 0.00013 -0.88643 D37 2.79508 0.00000 0.00000 0.00013 0.00013 2.79521 D38 -3.06374 0.00001 0.00000 0.00047 0.00047 -3.06327 D39 0.61789 0.00000 0.00000 0.00047 0.00047 0.61837 D40 -1.60820 0.00000 0.00000 0.00013 0.00013 -1.60807 D41 0.95490 0.00000 0.00000 0.00013 0.00013 0.95503 D42 0.95492 0.00000 0.00000 0.00011 0.00011 0.95503 D43 -2.76517 0.00000 0.00000 0.00011 0.00011 -2.76506 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001416 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-9.593284D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5834 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.4912 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1021 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0995 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5603 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1051 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1031 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5834 -DE/DX = -0.0001 ! ! R9 R(3,7) 1.1031 -DE/DX = 0.0 ! ! R10 R(3,16) 1.1051 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4912 -DE/DX = 0.0 ! ! R12 R(4,12) 1.1021 -DE/DX = 0.0 ! ! R13 R(4,13) 1.0996 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3631 -DE/DX = 0.0 ! ! R15 R(5,14) 1.083 -DE/DX = 0.0 ! ! R16 R(6,15) 1.083 -DE/DX = 0.0 ! ! A1 A(2,1,6) 98.6762 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.7776 -DE/DX = 0.0 ! ! A3 A(2,1,11) 110.6812 -DE/DX = 0.0 ! ! A4 A(6,1,10) 114.4791 -DE/DX = 0.0 ! ! A5 A(6,1,11) 114.7422 -DE/DX = 0.0 ! ! A6 A(10,1,11) 107.3163 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.5385 -DE/DX = 0.0 ! ! A8 A(1,2,8) 107.427 -DE/DX = 0.0 ! ! A9 A(1,2,9) 107.8548 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.319 -DE/DX = 0.0 ! ! A11 A(3,2,9) 108.409 -DE/DX = 0.0 ! ! A12 A(8,2,9) 106.816 -DE/DX = 0.0 ! ! A13 A(2,3,4) 117.5386 -DE/DX = 0.0 ! ! A14 A(2,3,7) 108.4089 -DE/DX = 0.0 ! ! A15 A(2,3,16) 108.3187 -DE/DX = 0.0 ! ! A16 A(4,3,7) 107.8551 -DE/DX = 0.0 ! ! A17 A(4,3,16) 107.4271 -DE/DX = 0.0 ! ! A18 A(7,3,16) 106.8159 -DE/DX = 0.0 ! ! A19 A(3,4,5) 98.6768 -DE/DX = 0.0 ! ! A20 A(3,4,12) 110.7778 -DE/DX = 0.0 ! ! A21 A(3,4,13) 110.6812 -DE/DX = 0.0 ! ! A22 A(5,4,12) 114.4791 -DE/DX = 0.0 ! ! A23 A(5,4,13) 114.7416 -DE/DX = 0.0 ! ! A24 A(12,4,13) 107.3161 -DE/DX = 0.0 ! ! A25 A(4,5,6) 110.4683 -DE/DX = 0.0 ! ! A26 A(4,5,14) 117.4896 -DE/DX = 0.0 ! ! A27 A(6,5,14) 123.4632 -DE/DX = 0.0 ! ! A28 A(1,6,5) 110.4698 -DE/DX = 0.0 ! ! A29 A(1,6,15) 117.4889 -DE/DX = 0.0 ! ! A30 A(5,6,15) 123.462 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -40.3426 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 82.0146 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -163.1715 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 80.0692 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -157.5736 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -42.7597 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -161.0162 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -38.659 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 76.1549 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 66.8359 -DE/DX = 0.0 ! ! D11 D(2,1,6,15) -82.2208 -DE/DX = 0.0 ! ! D12 D(10,1,6,5) -50.7943 -DE/DX = 0.0 ! ! D13 D(10,1,6,15) 160.149 -DE/DX = 0.0 ! ! D14 D(11,1,6,5) -175.5387 -DE/DX = 0.0 ! ! D15 D(11,1,6,15) 35.4046 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 34.4382 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) 156.9846 -DE/DX = 0.0 ! ! D18 D(1,2,3,16) -87.4609 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -87.4609 -DE/DX = 0.0 ! ! D20 D(8,2,3,7) 35.0855 -DE/DX = 0.0 ! ! D21 D(8,2,3,16) 150.6399 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) 156.9843 -DE/DX = 0.0 ! ! D23 D(9,2,3,7) -80.4693 -DE/DX = 0.0 ! ! D24 D(9,2,3,16) 35.0852 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -40.343 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) 80.0692 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -161.0163 -DE/DX = 0.0 ! ! D28 D(7,3,4,5) -163.1721 -DE/DX = 0.0 ! ! D29 D(7,3,4,12) -42.7598 -DE/DX = 0.0 ! ! D30 D(7,3,4,13) 76.1547 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) 82.0139 -DE/DX = 0.0 ! ! D32 D(16,3,4,12) -157.5738 -DE/DX = 0.0 ! ! D33 D(16,3,4,13) -38.6593 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 66.8348 -DE/DX = 0.0 ! ! D35 D(3,4,5,14) -82.2229 -DE/DX = 0.0 ! ! D36 D(12,4,5,6) -50.7961 -DE/DX = 0.0 ! ! D37 D(12,4,5,14) 160.1462 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) -175.5396 -DE/DX = 0.0 ! ! D39 D(13,4,5,14) 35.4026 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -92.143 -DE/DX = 0.0 ! ! D41 D(4,5,6,15) 54.7118 -DE/DX = 0.0 ! ! D42 D(14,5,6,1) 54.7127 -DE/DX = 0.0 ! ! D43 D(14,5,6,15) -158.4326 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RPM6|ZDO|C6H10|CYP15|20-Jan-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-3.495550471,-0.985649945,0.0233798778|C,-1.9208 53624,-0.9052565566,-0.1215516748|C,-1.2437637717,0.4793052725,0.12164 94925|C,-1.8829767474,1.4240015378,1.2198665382|C,-3.322437626,1.17501 14208,0.9205636648|C,-3.6561015493,-0.1120045714,1.2211169387|H,-0.188 9436832,0.3079846927,0.3953204191|H,-1.4857136168,-1.6338228249,0.5863 169064|H,-1.6565760188,-1.2489075063,-1.1359241983|H,-3.9915791508,-0. 6094636378,-0.8860559486|H,-3.8197306813,-2.0265661559,0.1662350746|H, -1.5671291654,1.1181610494,2.2304769581|H,-1.5561033437,2.463868827,1. 0754993801|H,-3.767273762,1.7324935755,0.1055353961|H,-3.4903265018,-0 .5605232671,2.1928667484|H,-1.2400074468,1.0365233694,-0.832671573||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=0.0769256|RMSD=1.031e-009|RMSF=4.2 69e-005|ZeroPoint=0.134427|Thermal=0.1401037|Dipole=0.4995115,-0.19501 67,-0.2804846|DipoleDeriv=-0.0833252,0.1348961,-0.091342,0.001647,-0.1 036879,0.0036503,-0.0598524,0.089485,-0.225685,-0.0986224,0.1089506,0. 007425,0.0872235,-0.3265276,-0.0380275,0.0287422,-0.20085,-0.3441701,- 0.4519925,-0.149773,0.0260233,-0.0191605,-0.1301272,0.0919149,-0.07098 52,0.0608325,-0.1871977,-0.1188988,0.0050782,-0.0791072,0.0059713,-0.0 49269,0.0042407,-0.018594,0.154078,-0.2445015,0.0725351,0.4031107,-0.0 397775,0.010819,-0.608792,-0.0065308,-0.0107066,-0.2752715,-0.2127782, -0.467847,-0.5092617,0.094719,-0.0885564,-0.1314306,0.1152328,0.045903 7,0.3334109,-0.1496784,0.1539607,-0.014228,0.0044426,0.0028435,0.10645 22,-0.0191509,0.0415159,0.0072626,0.1056578,0.0857122,-0.044379,-0.001 6208,-0.0328336,0.137511,-0.0025293,0.0149759,-0.0145606,0.12522,0.096 8379,0.0207376,0.0020042,-0.0202858,0.110538,0.0073112,-0.01842,0.0235 513,0.1586934,0.1262605,-0.0027294,0.0362283,-0.0050378,0.109209,-0.01 63778,0.0486173,0.0195068,0.1461626,0.0879974,0.0256599,0.0201001,0.04 16738,0.1844981,-0.0136715,0.0274367,0.0185662,0.1055564,0.1123131,0.0 257657,0.0205921,-0.0040745,0.0998345,-0.0077548,0.0305552,0.0136133,0 .1694814,0.1013946,0.0678555,0.0155861,0.0318647,0.1698098,-0.0093388, 0.0221389,-0.0059962,0.1068416,0.0804258,-0.1467708,0.0169391,-0.04184 89,0.2300029,-0.0181569,-0.0080479,-0.0304376,0.1463233,0.175471,0.061 3073,-0.0347113,0.018324,0.1107906,-0.052615,-0.0527882,-0.1506484,0.1 704744,0.1277367,0.0137574,0.0025019,0.0114203,0.0911327,-0.0382,-0.02 04973,-0.0425682,0.1295742|Polar=40.5978328,8.5212027,60.7524727,-1.20 6243,-0.6782349,36.271666|HyperPolar=-61.9659804,-29.2102768,-25.89086 01,47.3602413,12.2218161,-4.1558703,34.0304513,-3.2702509,17.4230098,4 .9197063|PG=C01 [X(C6H10)]|NImag=0||0.34959336,0.02212801,0.47637964,0 .04811182,0.04582480,0.46289391,-0.13008627,-0.01046064,-0.00797506,0. 39712742,0.00131464,-0.05821192,0.00136744,-0.00566000,0.42397037,0.01 042774,0.00629351,-0.05138452,-0.00998476,0.00254697,0.42574304,-0.016 82421,-0.02080069,-0.00051454,-0.07690168,-0.03771646,-0.00641320,0.43 127732,-0.01255641,-0.00144135,0.00226313,-0.03578566,-0.13915753,-0.0 1022923,0.00079052,0.41372997,-0.00128932,0.00188916,0.00321880,-0.003 05551,-0.01045592,-0.06113636,0.00171406,-0.01312638,0.40183840,-0.001 07634,-0.00072743,0.00255452,0.00789011,0.00034680,-0.00350337,-0.0594 6637,0.00668196,0.01358132,0.45386742,-0.00455239,-0.00471688,-0.00137 724,0.00453122,-0.02013516,-0.01688878,0.02266354,-0.08400306,-0.02901 942,0.07273695,0.42096584,-0.00552085,-0.00037268,-0.00124563,-0.00145 565,-0.01003257,-0.00280196,0.02905833,-0.03158620,-0.09621811,0.06234 311,-0.01101295,0.41402831,0.00385466,-0.01903644,-0.00438274,-0.00603 447,0.00628427,0.00483846,-0.04109967,0.02176185,0.02486754,-0.2263964 4,-0.05418914,-0.04788867,0.42581851,-0.00660952,-0.04872066,-0.032057 95,0.00255316,-0.01079783,-0.00725335,0.00892573,0.00564329,-0.0018017 8,-0.01910236,-0.03986468,0.00741967,0.10684387,0.66568045,0.00529864, -0.02271915,0.00215022,0.00368138,-0.00729876,-0.00323603,0.01638396,- 0.00237919,0.00202769,-0.04418747,-0.00456615,-0.06572469,0.08479718,- 0.16096289,0.30625705,-0.03868553,0.02494044,0.01415919,-0.02169124,0. 01432463,0.02182957,-0.01573762,-0.00498031,0.00432049,-0.02962614,-0. 02516807,0.00233295,-0.05951385,-0.12313784,0.00980260,0.20437101,0.01 299411,-0.11190192,-0.07598367,0.02462254,-0.00053875,-0.01368401,-0.0 0247168,-0.00295967,-0.00210247,-0.04229505,-0.02729281,-0.00730406,-0 .08888879,-0.45314988,0.10019916,0.09965366,0.70504994,-0.00563060,-0. 10520685,-0.18140780,0.03207913,-0.00858486,-0.01119885,0.00632790,0.0 0012042,-0.00137165,-0.00408158,-0.00827512,0.01420278,0.01146618,0.11 877958,-0.08128088,-0.01515933,-0.06934513,0.48834361,-0.00060469,-0.0 0063267,0.00027429,-0.02229756,-0.01182011,-0.00823432,-0.19646557,0.0 2647376,-0.04439602,-0.02112645,0.01346849,0.00690765,-0.00038108,0.00 039114,0.00082383,-0.00027147,-0.00028725,-0.00012061,0.24562165,-0.00 139372,-0.00239442,-0.00052515,-0.02448760,-0.00524472,-0.00734660,0.0 2846980,-0.03642415,0.00886507,0.01790315,-0.00612151,-0.00422862,0.00 049944,-0.00039976,-0.00095862,0.00047631,-0.00011324,-0.00008068,-0.0 3135224,0.05257355,0.00010958,-0.00071104,-0.00062285,-0.00698588,-0.0 0358896,0.00162577,-0.04518623,0.00906575,-0.04408238,0.01787400,-0.00 913232,0.00002009,0.00009406,-0.00036517,-0.00108168,0.00114509,0.0005 0811,-0.00012657,0.05146443,-0.00287656,0.05312848,-0.02866146,0.01619 777,-0.01576047,-0.05864382,0.04707005,-0.04496701,0.00360611,-0.00697 739,0.00281588,-0.00023511,-0.00005767,0.00016653,0.00008044,0.0000673 1,0.00004086,-0.00160191,0.00080700,0.00020133,0.00008395,-0.00113159, 0.00034218,0.08492771,0.00814707,-0.00022839,0.00347364,0.04711171,-0. 10972960,0.07519846,0.00041416,-0.03467854,0.01517815,-0.00006389,-0.0 0023153,-0.00004458,-0.00019113,0.00037253,0.00014099,0.00125280,-0.00 076808,-0.00063353,-0.00029892,-0.00020447,0.00023801,-0.05403538,0.14 286504,-0.00597946,0.00139010,0.00262933,-0.04553765,0.07635543,-0.110 25408,0.00147470,0.00421944,0.00380291,-0.00022762,-0.00010900,-0.0000 8609,0.00000358,0.00001046,-0.00019121,0.00046633,-0.00017484,0.000021 10,0.00029549,0.00002793,0.00062141,0.05657798,-0.09378784,0.12648878, -0.02286735,0.00584711,0.02543087,-0.04039953,0.01396171,0.03887065,0. 00331196,-0.00655803,-0.00731340,-0.00134061,-0.00123611,-0.00034878,- 0.00028855,0.00102481,0.00075557,-0.00176191,0.00023960,-0.00037987,-0 .00014218,-0.00048704,-0.00033927,0.00443225,-0.00059037,-0.00707221,0 .05948203,0.00379412,0.00262728,-0.00315595,0.01290568,-0.04924909,-0. 04911459,-0.00258127,-0.01975429,-0.02562099,-0.00061064,-0.00235241,- 0.00056030,-0.00023930,-0.00034347,-0.00001715,-0.00005819,0.00008750, 0.00012710,-0.00054275,-0.00061246,-0.00030216,-0.00112885,0.00441886, 0.01276505,-0.01199803,0.06583129,0.01280866,-0.00249367,-0.00698789,0 .03900710,-0.05098942,-0.18732357,-0.00251952,-0.01390140,-0.00947413, -0.00008982,-0.00013303,0.00007099,-0.00016211,0.00028545,0.00012084,0 .00048175,-0.00012881,-0.00018814,-0.00043156,-0.00029740,-0.00020270, 0.00080979,0.00071212,-0.02346742,-0.05021542,0.06675595,0.22601051,-0 .06832248,0.02709726,-0.06617802,-0.02754472,0.00862890,-0.01942467,0. 00010814,0.00025803,0.00008313,0.00021500,0.00014970,0.00007481,-0.000 36679,-0.00114627,-0.00070004,0.00344808,-0.00184917,-0.00043292,0.000 00211,0.00003239,-0.00004055,-0.00301617,0.00018956,0.00026072,-0.0003 6966,0.00035516,-0.00018476,0.09018476,0.02855947,-0.05666787,0.051951 89,0.00306028,0.00243935,0.00059818,-0.00006756,0.00000750,0.00009721, 0.00013960,0.00005886,0.00011784,-0.00025392,-0.00195559,-0.00102059,- 0.00477832,0.00672948,-0.01317081,0.00001099,-0.00000400,0.00001163,-0 .00003146,0.00018431,0.00017884,0.00046130,0.00026154,-0.00009893,-0.0 3361312,0.06482348,-0.06631561,0.05137371,-0.15635679,-0.00670452,0.00 097563,0.00071082,0.00043061,-0.00019251,-0.00010856,0.00009815,-0.000 06181,-0.00051401,-0.00030786,-0.00160077,-0.00086034,-0.00901630,-0.0 0114318,-0.03419873,-0.00002675,0.00003243,-0.00000657,0.00028524,0.00 001954,-0.00002802,0.00036276,-0.00003851,0.00071741,0.08483941,-0.056 64509,0.19771001,-0.04944745,-0.04819512,0.00712787,-0.02113135,-0.024 52027,0.00548744,-0.00266215,0.00033575,0.00049945,0.00036462,0.000517 29,-0.00013729,0.00104471,-0.00003206,0.00030523,0.00343297,0.00208953 ,-0.00083274,-0.00015725,-0.00042580,-0.00007604,-0.00049649,-0.000704 51,-0.00020345,-0.00078948,-0.00019126,0.00024634,0.00476450,0.0066005 6,-0.00282385,0.06504578,-0.04960772,-0.19670091,0.02295332,-0.0107852 5,-0.00464429,0.00212818,0.00047167,0.00019166,0.00003880,-0.00006231, -0.00045911,-0.00010974,-0.00143144,-0.00050046,-0.00098044,-0.0028187 9,-0.02717455,-0.01090126,-0.00006779,0.00002037,-0.00003142,0.0000014 5,0.00057925,-0.00025683,-0.00023713,0.00012300,0.00028725,-0.00047591 ,-0.01403100,0.00944615,0.06474429,0.24240270,0.00854973,0.02536988,-0 .03778680,0.00283836,0.00332268,0.00196700,0.00044346,0.00001461,0.000 10519,-0.00022588,-0.00079041,-0.00001096,-0.00197030,-0.00041501,-0.0 0124475,-0.00149369,-0.02421717,-0.00305422,0.00001349,-0.00000014,0.0 0000123,-0.00056520,-0.00016671,0.00043688,0.00032495,0.00013526,-0.00 008231,0.00130716,0.02005183,-0.00543628,-0.00924228,-0.02248201,0.045 06003,-0.00033705,0.00008916,-0.00012841,-0.00026531,-0.00003403,0.000 23029,0.00311986,0.00022956,0.00979771,-0.04847803,0.01405649,-0.04682 713,-0.01958994,0.00685016,-0.02801999,-0.00162273,-0.00130897,-0.0001 6975,0.00018256,0.00016609,0.00082973,0.00004357,-0.00005375,0.0000040 4,0.00002354,-0.00000426,-0.00000599,-0.00002223,0.00002730,-0.0000652 0,-0.00004654,-0.00002278,0.00002622,0.06572989,0.00022542,0.00013314, 0.00027000,0.00026957,0.00004684,-0.00006767,-0.00068294,0.00250621,-0 .01543065,0.01370601,-0.04880185,0.04838730,0.00188173,0.00424452,-0.0 0108986,-0.00149113,-0.00121788,-0.00025774,-0.00010423,0.00047197,-0. 00029848,0.00001501,-0.00006687,-0.00015327,-0.00001210,0.00001606,0.0 0000640,-0.00001933,0.00000926,0.00002267,-0.00003574,0.00001946,-0.00 000437,-0.01673491,0.05537178,-0.00023949,0.00022500,-0.00003625,-0.00 010188,0.00026126,0.00022558,0.00158359,-0.00426582,-0.03002086,-0.047 46238,0.04698556,-0.18406707,-0.01394578,0.00094713,-0.00867545,-0.001 05571,-0.00094240,-0.00034235,0.00039635,-0.00006652,-0.00004522,0.000 05466,-0.00008468,0.00006038,0.00000053,0.00003766,-0.00004805,-0.0000 2828,-0.00001793,-0.00008243,-0.00001753,-0.00004657,0.00003394,0.0615 1392,-0.05165521,0.23161671,-0.00044173,-0.00099619,0.00004120,-0.0006 2998,0.00084467,0.00114730,0.00377789,0.00908914,0.00082678,-0.0501051 6,-0.04893726,0.00777206,-0.02253629,-0.02646362,0.00263725,-0.0005565 6,-0.00138851,-0.00275911,-0.00002112,0.00040614,0.00024190,0.00006319 ,-0.00005503,0.00002701,0.00008554,0.00014397,-0.00001866,0.00000740,0 .00002677,0.00001734,0.00006724,-0.00014257,-0.00020308,0.00471948,0.0 0325941,-0.00131117,0.06538223,-0.00011834,0.00027652,0.00002883,0.000 80238,-0.00044587,-0.00084532,0.00113280,-0.02621479,-0.00820507,-0.05 040516,-0.19599819,0.02329382,-0.01327810,-0.00798586,-0.00068996,-0.0 0034340,-0.00015160,-0.00004408,0.00052510,-0.00052491,-0.00030747,-0. 00000543,-0.00004715,0.00000028,-0.00011090,-0.00022224,-0.00008284,-0 .00002597,-0.00001192,-0.00007021,0.00000897,-0.00002805,0.00000215,-0 .00205358,-0.01210388,0.00975138,0.06422168,0.24275797,-0.00007759,0.0 0017832,0.00005981,0.00113818,-0.00098788,-0.00128946,-0.00054175,-0.0 1969066,-0.00137189,0.00835310,0.02600747,-0.03783083,-0.00245685,-0.0 0211509,0.00372616,-0.00023725,0.00002126,0.00000765,0.00011246,-0.000 28567,-0.00020276,-0.00001708,-0.00000593,-0.00003576,-0.00017989,-0.0 0029780,0.00000105,0.00000125,-0.00004155,0.00001138,0.00002265,-0.000 00087,-0.00001713,0.00317168,0.02120992,-0.00731844,-0.00872005,-0.022 46620,0.04436768,-0.00075309,0.00121704,0.00034220,0.00008472,-0.00009 339,-0.00025185,-0.00082954,0.00038786,-0.00006848,-0.02364512,0.00734 668,-0.02323324,-0.06267003,0.04377461,-0.05832790,0.00226150,-0.00671 721,0.00472832,0.00001485,-0.00003455,-0.00006479,-0.00007261,0.000080 57,0.00001839,0.00004967,0.00005107,0.00004071,0.00018169,-0.00002498, 0.00001402,0.00003133,0.00011692,0.00021182,-0.00256621,-0.00060804,-0 .00026658,-0.00024310,-0.00012193,-0.00049043,0.08418936,0.00076061,-0 .00219397,-0.00022167,-0.00005402,0.00014153,0.00028212,0.00077466,-0. 00041479,0.00001122,0.00027941,0.00551099,-0.00256885,0.03885484,-0.08 673390,0.07253096,0.00935865,-0.02252079,0.02758369,0.00005424,-0.0000 1848,-0.00002018,0.00005013,-0.00009787,0.00000590,-0.00004435,-0.0000 4639,-0.00006106,-0.00014614,-0.00073862,-0.00054330,-0.00005279,-0.00 003592,-0.00004039,-0.00132171,0.00040151,0.00008778,-0.00023046,0.000 54034,-0.00046484,-0.04392184,0.10832763,0.00207704,0.00004564,-0.0000 3158,-0.00003777,-0.00057254,-0.00097864,-0.00027685,0.00014730,-0.000 07366,-0.01423295,0.00779445,-0.00798284,-0.05832925,0.06612287,-0.141 08167,-0.00043905,0.02283660,-0.00570682,-0.00004431,-0.00000969,0.000 06548,-0.00003891,0.00005532,0.00000335,0.00023071,-0.00006162,0.00007 937,-0.00010193,-0.00043994,0.00016927,0.00006792,0.00002911,0.0000010 2,-0.00145763,0.00033410,0.00002603,0.00030167,-0.00008324,-0.00003314 ,0.07803534,-0.09763307,0.15510930,0.00482828,0.00350054,-0.00297783,- 0.00033351,0.00007735,0.00044340,-0.00053123,-0.00015609,-0.00025878,- 0.00186313,0.00003838,0.00205329,0.00940661,0.00575036,0.00545574,-0.0 4252131,0.00469843,-0.02503493,-0.00008668,-0.00000383,0.00013793,-0.0 0027544,0.00019589,0.00027882,0.00004935,-0.00002807,0.00002928,0.0008 1391,0.00002543,-0.00079225,-0.00000121,0.00034510,0.00001616,-0.00042 883,-0.00063965,-0.00004824,-0.00010008,0.00000471,-0.00003430,0.00437 228,-0.00448532,-0.00602101,0.02670072,-0.00308723,0.00398701,-0.01482 874,-0.00018525,0.00000568,0.00024176,0.00041148,0.00007811,0.00015844 ,-0.00042398,-0.00110271,0.00001897,0.00175767,-0.02550919,0.03000187, 0.01240835,-0.06422261,0.06996322,-0.00000574,-0.00001925,-0.00009080, 0.00014590,0.00001005,-0.00019580,-0.00009286,0.00003115,0.00001812,0. 00059980,-0.00111110,-0.00152697,-0.00012162,0.00027862,-0.00077678,-0 .00061501,-0.00022265,-0.00012193,0.00009131,-0.00002834,0.00000359,-0 .00155632,-0.00219597,0.00153476,-0.00930520,0.09005903,-0.00248488,-0 .00087515,-0.03493304,0.00056520,-0.00011572,-0.00099028,-0.00089473,- 0.00006773,-0.00029934,0.00095708,0.00138803,-0.00001333,0.00222291,0. 01323082,-0.00986409,-0.02697339,0.07140302,-0.18373961,0.00001558,0.0 0008308,0.00018857,0.00021637,-0.00016080,-0.00004056,-0.00000790,-0.0 0003511,-0.00001868,0.00049568,-0.00152519,-0.00184139,-0.00037601,-0. 00013398,-0.00001335,0.00013482,-0.00005338,0.00026380,0.00016737,0.00 008209,0.00012483,-0.00087154,0.00116926,0.00040960,0.02672394,-0.0844 3266,0.23086665,-0.00016896,-0.00016766,-0.00012411,0.00085813,-0.0130 0837,0.00950423,-0.03468333,0.00100459,-0.00212506,0.00102087,-0.00136 688,0.01470366,-0.00132736,0.00030944,0.00125214,0.00007727,0.00010160 ,-0.00020143,-0.00435073,0.01136320,-0.01954580,-0.00023425,-0.0013991 2,-0.00038698,0.00052429,0.00013260,0.00020417,-0.00008352,-0.00014181 ,0.00000503,-0.00001936,-0.00002765,-0.00003115,-0.00046220,0.00097104 ,0.00092792,0.00053095,-0.00023297,-0.00004432,-0.00040558,0.00012394, 0.00026712,-0.00002988,-0.00002155,0.00010964,0.03875379,0.00000292,-0 .00022474,0.00001687,-0.00843829,-0.02844948,0.01814033,0.00026597,-0. 07710834,0.07952490,0.00189726,0.00454486,-0.01141696,-0.00037488,0.00 001977,-0.00018997,0.00035999,0.00014446,-0.00007317,0.00418815,-0.000 98488,0.00790095,-0.00098735,-0.00237722,-0.00027576,-0.00016760,-0.00 081640,0.00012163,-0.00003500,0.00000640,-0.00004798,-0.00001728,-0.00 004063,-0.00000353,0.00073040,-0.00080747,-0.00109494,0.00013057,0.000 18816,-0.00106422,0.00010354,0.00007451,-0.00010024,-0.00001822,-0.000 03783,0.00004343,0.00235983,0.10586869,0.00015576,-0.00021141,-0.00015 903,0.00252910,0.00779685,0.00032162,-0.00106991,0.07960902,-0.1668356 2,0.00825045,-0.00080919,-0.03182629,0.00115308,-0.00022377,-0.0010411 9,-0.00016412,0.00005739,0.00004003,-0.00704971,0.00766702,-0.00928072 ,-0.00016204,-0.00013236,0.00003873,-0.00011932,-0.00061654,0.00079299 ,0.00002919,-0.00004717,0.00011420,-0.00004797,0.00006012,0.00004027,0 .00096605,-0.00121932,-0.00159024,-0.00016800,-0.00036427,-0.00019946, 0.00018408,-0.00011795,0.00002518,0.00002885,0.00003270,-0.00009941,-0 .00451569,-0.09148150,0.20965896||-0.00010833,-0.00004324,-0.00002621, 0.00010831,0.00006446,0.00002437,-0.00001391,-0.00010050,-0.00007646,0 .00000599,0.00008134,0.00008543,0.00001835,-0.00006877,0.00006626,-0.0 0000604,0.00006406,-0.00007657,0.00001613,0.00000890,0.00000813,-0.000 00714,-0.00000066,-0.00001211,-0.00000538,-0.00001313,-0.00001408,0.00 001282,0.00000086,0.00001835,0.00000711,0.00000860,0.00001117,-0.00000 984,-0.00000166,-0.00002035,-0.00001049,-0.00000644,-0.00000939,-0.000 02119,0.00002349,-0.00003420,0.00000662,-0.00001784,0.00004366,0.00000 699,0.00000052,0.00001200|||@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 20 21:44:48 2018.