Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9756. 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 25-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=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; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.85032 -1.79807 0. C -0.33521 -1.79807 0. C 0.21672 -0.387 0. C -0.33294 0.41754 1.16066 C -1.84807 0.4182 1.16017 C -2.40087 -0.99242 1.15888 H 0.03734 -2.34371 0.90656 H -2.22301 -1.36505 -0.96539 H -2.22592 -2.85229 0.0635 H 0.03959 -0.0173 2.12527 H 0.04308 1.47168 1.09867 H -2.22339 0.96763 2.06229 H -2.21992 0.9648 0.25385 H -2.13487 -1.49814 2.12419 H -3.51942 -0.95736 1.09394 H -0.0519 0.11864 -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(1,8) 1.1218 estimate D2E/DX2 ! ! R4 R(1,9) 1.1209 estimate D2E/DX2 ! ! R5 R(2,3) 1.5152 estimate D2E/DX2 ! ! R6 R(2,7) 1.1218 estimate D2E/DX2 ! ! R7 R(3,4) 1.5154 estimate D2E/DX2 ! ! R8 R(3,16) 1.1217 estimate D2E/DX2 ! ! R9 R(4,5) 1.5151 estimate D2E/DX2 ! ! R10 R(4,10) 1.1218 estimate D2E/DX2 ! ! R11 R(4,11) 1.1209 estimate D2E/DX2 ! ! R12 R(5,6) 1.5151 estimate D2E/DX2 ! ! R13 R(5,12) 1.121 estimate D2E/DX2 ! ! R14 R(5,13) 1.1218 estimate D2E/DX2 ! ! R15 R(6,14) 1.1218 estimate D2E/DX2 ! ! R16 R(6,15) 1.121 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3094 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.4042 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.5772 estimate D2E/DX2 ! ! A4 A(6,1,8) 109.4074 estimate D2E/DX2 ! ! A5 A(6,1,9) 109.5749 estimate D2E/DX2 ! ! A6 A(8,1,9) 107.4863 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3625 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.3968 estimate D2E/DX2 ! ! A9 A(3,2,7) 109.3908 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.2413 estimate D2E/DX2 ! ! A11 A(2,3,16) 109.4252 estimate D2E/DX2 ! ! A12 A(4,3,16) 109.4158 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.2657 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.4111 estimate D2E/DX2 ! ! A15 A(3,4,11) 109.5868 estimate D2E/DX2 ! ! A16 A(5,4,10) 109.4233 estimate D2E/DX2 ! ! A17 A(5,4,11) 109.5746 estimate D2E/DX2 ! ! A18 A(10,4,11) 107.5 estimate D2E/DX2 ! ! A19 A(4,5,6) 111.3744 estimate D2E/DX2 ! ! A20 A(4,5,12) 109.5589 estimate D2E/DX2 ! ! A21 A(4,5,13) 109.3871 estimate D2E/DX2 ! ! A22 A(6,5,12) 109.5649 estimate D2E/DX2 ! ! A23 A(6,5,13) 109.3914 estimate D2E/DX2 ! ! A24 A(12,5,13) 107.4801 estimate D2E/DX2 ! ! A25 A(1,6,5) 111.2962 estimate D2E/DX2 ! ! A26 A(1,6,14) 109.4108 estimate D2E/DX2 ! ! A27 A(1,6,15) 109.5686 estimate D2E/DX2 ! ! A28 A(5,6,14) 109.42 estimate D2E/DX2 ! ! A29 A(5,6,15) 109.5728 estimate D2E/DX2 ! ! A30 A(14,6,15) 107.4917 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.1928 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 65.8497 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 65.8411 estimate D2E/DX2 ! ! D4 D(8,1,2,7) -173.1163 estimate D2E/DX2 ! ! D5 D(9,1,2,3) -176.5529 estimate D2E/DX2 ! ! D6 D(9,1,2,7) -55.5104 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 55.0823 estimate D2E/DX2 ! ! D8 D(2,1,6,14) -65.9633 estimate D2E/DX2 ! ! D9 D(2,1,6,15) 176.4253 estimate D2E/DX2 ! ! D10 D(8,1,6,5) -65.9498 estimate D2E/DX2 ! ! D11 D(8,1,6,14) 173.0046 estimate D2E/DX2 ! ! D12 D(8,1,6,15) 55.3933 estimate D2E/DX2 ! ! D13 D(9,1,6,5) 176.4437 estimate D2E/DX2 ! ! D14 D(9,1,6,14) 55.3981 estimate D2E/DX2 ! ! D15 D(9,1,6,15) -62.2133 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 55.2571 estimate D2E/DX2 ! ! D17 D(1,2,3,16) -65.7573 estimate D2E/DX2 ! ! D18 D(7,2,3,4) -65.7889 estimate D2E/DX2 ! ! D19 D(7,2,3,16) 173.1966 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -55.2366 estimate D2E/DX2 ! ! D21 D(2,3,4,10) 65.7936 estimate D2E/DX2 ! ! D22 D(2,3,4,11) -176.5742 estimate D2E/DX2 ! ! D23 D(16,3,4,5) 65.7833 estimate D2E/DX2 ! ! D24 D(16,3,4,10) -173.1864 estimate D2E/DX2 ! ! D25 D(16,3,4,11) -55.5543 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 55.2381 estimate D2E/DX2 ! ! D27 D(3,4,5,12) 176.6158 estimate D2E/DX2 ! ! D28 D(3,4,5,13) -65.8064 estimate D2E/DX2 ! ! D29 D(10,4,5,6) -65.785 estimate D2E/DX2 ! ! D30 D(10,4,5,12) 55.5927 estimate D2E/DX2 ! ! D31 D(10,4,5,13) 173.1705 estimate D2E/DX2 ! ! D32 D(11,4,5,6) 176.5828 estimate D2E/DX2 ! ! D33 D(11,4,5,12) -62.0395 estimate D2E/DX2 ! ! D34 D(11,4,5,13) 55.5383 estimate D2E/DX2 ! ! D35 D(4,5,6,1) -55.1527 estimate D2E/DX2 ! ! D36 D(4,5,6,14) 65.8876 estimate D2E/DX2 ! ! D37 D(4,5,6,15) -176.4932 estimate D2E/DX2 ! ! D38 D(12,5,6,1) -176.5268 estimate D2E/DX2 ! ! D39 D(12,5,6,14) -55.4866 estimate D2E/DX2 ! ! D40 D(12,5,6,15) 62.1326 estimate D2E/DX2 ! ! D41 D(13,5,6,1) 65.8893 estimate D2E/DX2 ! ! D42 D(13,5,6,14) -173.0704 estimate D2E/DX2 ! ! D43 D(13,5,6,15) -55.4512 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.850319 -1.798075 0.000000 2 6 0 -0.335213 -1.798075 0.000000 3 6 0 0.216718 -0.386997 0.000000 4 6 0 -0.332945 0.417540 1.160661 5 6 0 -1.848070 0.418201 1.160172 6 6 0 -2.400870 -0.992420 1.158876 7 1 0 0.037336 -2.343709 0.906562 8 1 0 -2.223007 -1.365046 -0.965385 9 1 0 -2.225916 -2.852295 0.063502 10 1 0 0.039590 -0.017305 2.125272 11 1 0 0.043078 1.471677 1.098666 12 1 0 -2.223390 0.967629 2.062286 13 1 0 -2.219925 0.964802 0.253849 14 1 0 -2.134866 -1.498142 2.124191 15 1 0 -3.519418 -0.957359 1.093938 16 1 0 -0.051900 0.118636 -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 2.163981 1.121768 2.163967 2.797529 3.353688 8 H 1.121775 2.164081 2.800144 3.357085 2.799739 9 H 1.120931 2.165680 3.471050 3.934326 3.470100 10 H 3.355545 2.797928 2.164446 1.121761 2.164334 11 H 3.934882 3.470079 2.166076 1.120911 2.165649 12 H 3.470061 3.932856 3.470182 2.165481 1.120958 13 H 2.799024 3.354112 2.798040 2.163908 1.121816 14 H 2.164050 2.800160 3.358091 2.800919 2.164245 15 H 2.165501 3.470254 3.934555 3.471082 2.165631 16 H 2.799722 2.164347 1.121681 2.164448 2.798284 6 7 8 9 10 6 C 0.000000 7 H 2.799016 0.000000 8 H 2.164017 3.093722 0.000000 9 H 2.165546 2.468141 1.808460 0.000000 10 H 2.800110 2.626293 4.060531 4.173797 0.000000 11 H 3.471063 3.820223 4.176415 4.991656 1.808590 12 H 2.165512 4.172714 3.822063 4.311260 2.468834 13 H 2.163916 4.058018 2.629588 3.821845 3.093892 14 H 1.121760 2.629841 3.093697 2.467480 2.630806 15 H 1.120980 3.821986 2.467327 2.515100 3.822812 16 H 3.355745 3.093889 2.629642 3.822258 3.094160 11 12 13 14 15 11 H 0.000000 12 H 2.513863 0.000000 13 H 2.468161 1.808443 0.000000 14 H 3.822953 2.468136 3.093785 0.000000 15 H 4.311800 2.514551 2.467617 1.808550 0.000000 16 H 2.469126 3.820716 2.626940 4.061159 4.173584 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442168 -0.100390 -0.241563 2 6 0 -0.717428 -1.347534 0.222043 3 6 0 0.731051 -1.341575 -0.222529 4 6 0 1.442958 -0.087216 0.242566 5 6 0 0.718637 1.159932 -0.221748 6 6 0 -0.730207 1.154236 0.221261 7 1 0 -0.763296 -1.410797 1.341086 8 1 0 -1.506066 -0.101084 -1.361517 9 1 0 -2.490363 -0.105577 0.155608 10 1 0 1.505059 -0.087348 1.362606 11 1 0 2.491677 -0.081706 -0.153162 12 1 0 1.233084 2.067396 0.188617 13 1 0 0.765711 1.223050 -1.340797 14 1 0 -0.778377 1.219001 1.340114 15 1 0 -1.252584 2.056209 -0.191246 16 1 0 0.778094 -1.403861 -1.341491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7643780 4.4884272 2.6751342 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.725302433818 -0.189709661299 -0.456488690525 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.355741619394 -2.546469287797 0.419600100842 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.381485836853 -2.535210005745 -0.420518284984 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.726795876982 -0.164813812788 0.458382925593 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.358027943239 2.191953295133 -0.419042564407 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -1.379892093640 2.181189097919 0.418123570925 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.442420000167 -2.666019545491 2.534285330590 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -2.846052983750 -0.191020685471 -2.572893517146 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -4.706104812954 -0.199512355850 0.294055621849 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 2.844150073704 -0.165064029920 2.574952380392 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 4.708586539164 -0.154401245499 -0.289434836072 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 2.330191303122 3.906811657857 0.356435415624 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 1.446984100588 2.311230018500 -2.533738400612 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -1.470920284483 2.303578293529 2.532448437462 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.367039946699 3.885672648082 -0.361402059475 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 1.470384950147 -2.652912508276 -2.535050717273 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 146.9944881025 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) = 0.138760396542 A.U. after 14 cycles NFock= 13 Conv=0.74D-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 -- -1.08681 -0.94860 -0.91082 -0.75584 -0.73996 Alpha occ. eigenvalues -- -0.69150 -0.57617 -0.55073 -0.54800 -0.50589 Alpha occ. eigenvalues -- -0.48600 -0.45958 -0.44506 -0.43538 -0.42606 Alpha occ. eigenvalues -- -0.40309 -0.28807 Alpha virt. eigenvalues -- -0.02084 0.14697 0.15134 0.16210 0.16880 Alpha virt. eigenvalues -- 0.17377 0.18125 0.20256 0.20348 0.20989 Alpha virt. eigenvalues -- 0.21541 0.22397 0.22616 0.22834 0.22905 Alpha virt. eigenvalues -- 0.23302 0.24058 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08681 -0.94860 -0.91082 -0.75584 -0.73996 1 1 C 1S 0.35611 -0.46977 0.14226 0.34609 0.14699 2 1PX 0.09734 0.01334 0.02096 -0.18895 -0.02934 3 1PY 0.03781 -0.03121 -0.19919 0.05517 -0.25747 4 1PZ 0.03506 -0.03239 0.00729 -0.05907 -0.06044 5 2 C 1S 0.25725 -0.17895 0.42489 -0.28642 0.24037 6 1PX 0.03709 0.12123 0.09345 -0.22407 -0.14680 7 1PY 0.11336 -0.09680 0.04767 0.09545 0.05038 8 1PZ -0.02340 0.01526 -0.02498 -0.02850 -0.00257 9 3 C 1S 0.25693 0.18035 0.42403 -0.28717 -0.24005 10 1PX -0.03826 0.11966 -0.09435 0.22273 -0.14651 11 1PY 0.11295 0.09811 0.04668 0.09722 -0.05187 12 1PZ 0.02348 0.01542 0.02516 0.02878 -0.00275 13 4 C 1S 0.35575 0.47018 0.14105 0.34612 -0.14813 14 1PX -0.09765 0.01285 -0.01918 0.18832 -0.03256 15 1PY 0.03683 0.03092 -0.19921 0.05792 0.25687 16 1PZ -0.03517 -0.03254 -0.00712 0.05928 -0.06074 17 5 C 1S 0.41357 0.25953 -0.35792 -0.13323 0.36869 18 1PX -0.05933 0.16900 0.09357 0.17440 0.17117 19 1PY -0.08162 -0.08236 -0.12061 -0.13584 0.08975 20 1PZ 0.03900 0.01906 -0.01798 0.02798 -0.11704 21 6 C 1S 0.41361 -0.26010 -0.35749 -0.13432 -0.36825 22 1PX 0.06000 0.16794 -0.09285 -0.17256 0.17275 23 1PY -0.08126 0.08369 -0.12149 -0.13769 -0.08796 24 1PZ -0.03903 0.01905 0.01808 -0.02780 -0.11689 25 7 H 1S 0.10653 -0.07289 0.17666 -0.14488 0.10787 26 8 H 1S 0.14349 -0.19002 0.05900 0.19137 0.10441 27 9 H 1S 0.12390 -0.22128 0.05547 0.24471 0.07131 28 10 H 1S 0.14338 0.19011 0.05860 0.19133 -0.10510 29 11 H 1S 0.12376 0.22141 0.05478 0.24476 -0.07214 30 12 H 1S 0.15015 0.12520 -0.19187 -0.07053 0.23059 31 13 H 1S 0.16664 0.10520 -0.14824 -0.07454 0.24059 32 14 H 1S 0.16655 -0.10543 -0.14812 -0.07503 -0.24049 33 15 H 1S 0.15018 -0.12548 -0.19160 -0.07129 -0.23033 34 16 H 1S 0.10638 0.07351 0.17617 -0.14533 -0.10771 6 7 8 9 10 O O O O O Eigenvalues -- -0.69150 -0.57617 -0.55073 -0.54800 -0.50589 1 1 C 1S 0.12547 -0.02392 0.06350 0.02313 -0.02914 2 1PX -0.04605 -0.32850 -0.10564 -0.02656 0.43291 3 1PY 0.10998 -0.07442 -0.16009 -0.05604 -0.18463 4 1PZ -0.25789 0.08221 0.05781 -0.42371 -0.13515 5 2 C 1S -0.29120 0.11442 -0.10342 0.03559 0.17005 6 1PX 0.08550 -0.05677 -0.04139 0.14210 -0.13036 7 1PY -0.00158 -0.15163 0.07072 -0.09469 0.09626 8 1PZ -0.26763 0.10160 -0.25676 -0.16439 -0.22152 9 3 C 1S 0.29133 0.11466 0.10161 0.04004 -0.16986 10 1PX 0.08573 0.05798 -0.03406 -0.14340 -0.12692 11 1PY 0.00254 -0.15100 -0.06619 -0.09933 -0.09598 12 1PZ -0.26752 -0.10200 -0.26399 0.15148 -0.22167 13 4 C 1S -0.12512 -0.02414 -0.06443 0.02027 0.02917 14 1PX -0.04445 0.32864 -0.10929 0.02202 0.43109 15 1PY -0.11036 -0.07043 0.16172 -0.04765 0.18660 16 1PZ -0.25790 -0.08204 0.03784 0.42547 -0.13570 17 5 C 1S 0.06580 -0.01645 0.03703 -0.02962 -0.10630 18 1PX -0.03526 0.23279 0.13882 -0.08597 -0.00838 19 1PY 0.00500 0.35890 0.05978 0.24300 -0.03871 20 1PZ -0.23497 -0.09144 0.40902 0.21748 0.01099 21 6 C 1S -0.06612 -0.01656 -0.03541 -0.03119 0.10626 22 1PX -0.03564 -0.23544 0.13615 0.09037 -0.00712 23 1PY -0.00592 0.35684 -0.07050 0.24069 0.03947 24 1PZ -0.23490 0.09214 0.41880 -0.19821 0.01129 25 7 H 1S -0.30822 0.14104 -0.22615 -0.09090 -0.07373 26 8 H 1S 0.22282 -0.04613 -0.00563 0.30305 0.06598 27 9 H 1S 0.02686 0.22208 0.11622 -0.07532 -0.35155 28 10 H 1S -0.22265 -0.04650 -0.00851 0.30268 -0.06690 29 11 H 1S -0.02665 0.22158 -0.11311 -0.08014 0.35178 30 12 H 1S -0.03041 0.24630 0.20389 0.15415 -0.07690 31 13 H 1S 0.18097 0.07974 -0.25609 -0.15376 -0.05923 32 14 H 1S -0.18100 0.08065 0.26291 -0.14132 0.05949 33 15 H 1S 0.03034 0.24558 -0.21192 0.14457 0.07672 34 16 H 1S 0.30824 0.14139 0.22992 -0.08001 0.07379 11 12 13 14 15 O O O O O Eigenvalues -- -0.48600 -0.45958 -0.44506 -0.43538 -0.42606 1 1 C 1S -0.00816 -0.09562 0.01321 -0.02573 0.03317 2 1PX 0.03379 -0.25006 0.13033 -0.05683 0.20778 3 1PY 0.39016 -0.23407 -0.19085 -0.17923 -0.03102 4 1PZ -0.02393 -0.25339 -0.00374 0.35730 0.17977 5 2 C 1S 0.00853 0.07140 -0.00070 0.03181 0.00119 6 1PX 0.35640 -0.05396 0.08056 -0.11933 -0.12320 7 1PY -0.16563 -0.09084 0.21877 0.09787 0.23617 8 1PZ -0.00488 0.01554 -0.31152 -0.23779 0.00319 9 3 C 1S 0.00698 -0.07173 0.00002 -0.03197 0.00164 10 1PX -0.35586 -0.05437 -0.08166 -0.11824 0.12162 11 1PY -0.16893 0.09357 0.21746 -0.09796 0.23720 12 1PZ 0.00365 0.01862 0.31214 -0.23768 -0.00254 13 4 C 1S -0.00797 0.09575 0.01205 0.02577 0.03293 14 1PX -0.03592 -0.25404 -0.12590 -0.06020 -0.20735 15 1PY 0.39131 0.22858 -0.19550 0.17840 -0.03380 16 1PZ 0.02207 -0.25395 0.00520 0.35758 -0.18016 17 5 C 1S -0.00677 0.00238 -0.04037 0.00037 -0.01507 18 1PX 0.40164 0.02799 0.23629 -0.07184 0.22094 19 1PY -0.15989 -0.42997 0.11690 -0.15378 0.10540 20 1PZ 0.01565 0.07559 -0.29903 -0.18929 0.34002 21 6 C 1S -0.00629 -0.00260 -0.04033 -0.00065 -0.01502 22 1PX -0.40008 0.02216 -0.23740 -0.07557 -0.22157 23 1PY -0.16264 0.43160 0.10997 0.15348 0.10213 24 1PZ -0.01492 0.07796 0.29873 -0.18866 -0.33977 25 7 H 1S -0.00309 0.06088 -0.26701 -0.17250 -0.02193 26 8 H 1S 0.01134 0.15891 0.00254 -0.29561 -0.15008 27 9 H 1S -0.03827 0.06859 -0.09176 0.13171 -0.09377 28 10 H 1S 0.01013 -0.15907 0.00334 0.29587 -0.15026 29 11 H 1S -0.03635 -0.06992 -0.09093 -0.13262 -0.09394 30 12 H 1S 0.04510 -0.24593 0.05828 -0.18716 0.25222 31 13 H 1S -0.00873 -0.07566 0.22798 0.14298 -0.28408 32 14 H 1S -0.00802 0.07812 0.22782 -0.14223 -0.28368 33 15 H 1S 0.04569 0.24642 0.05467 0.18817 0.25162 34 16 H 1S -0.00326 -0.06371 -0.26692 0.17223 -0.02203 16 17 18 19 20 O O V V V Eigenvalues -- -0.40309 -0.28807 -0.02084 0.14697 0.15134 1 1 C 1S -0.01552 -0.03008 0.09241 0.08245 0.14632 2 1PX 0.21007 -0.09486 0.09238 0.17772 0.15320 3 1PY 0.00469 0.03143 -0.16966 0.20627 0.41813 4 1PZ -0.23249 -0.04759 0.03799 0.05356 0.11799 5 2 C 1S -0.03718 -0.14818 -0.22442 0.05079 0.09282 6 1PX -0.28181 0.34662 0.22726 0.04710 -0.10517 7 1PY 0.01829 0.47348 0.51690 -0.06576 0.03003 8 1PZ 0.28565 0.27384 0.24007 -0.05035 -0.06645 9 3 C 1S -0.03686 -0.14873 0.22451 -0.05019 0.09361 10 1PX 0.28223 -0.35075 0.23105 0.04738 0.10484 11 1PY 0.02070 0.47071 -0.51456 0.06587 0.03082 12 1PZ -0.28474 -0.27431 0.24013 -0.04981 0.06719 13 4 C 1S -0.01566 -0.03009 -0.09244 -0.08023 0.14765 14 1PX -0.21003 0.09441 0.09075 0.17715 -0.15976 15 1PY 0.00206 0.03217 0.17082 -0.19976 0.42052 16 1PZ 0.23155 0.04754 0.03813 0.05184 -0.11926 17 5 C 1S -0.02892 -0.06042 0.04207 -0.09228 -0.12593 18 1PX 0.20650 -0.08171 0.06906 0.58051 -0.13390 19 1PY 0.00389 0.11104 -0.11051 -0.15371 0.39679 20 1PZ -0.14039 -0.04009 0.01706 -0.07643 -0.11279 21 6 C 1S -0.02894 -0.06033 -0.04223 0.09046 -0.12592 22 1PX -0.20638 0.08068 0.06810 0.58083 0.12365 23 1PY 0.00160 0.11169 0.11137 0.16373 0.39519 24 1PZ 0.14084 0.04003 0.01710 -0.07489 0.11192 25 7 H 1S 0.24609 0.11823 0.02480 0.00735 -0.01867 26 8 H 1S 0.19113 0.04849 0.04300 -0.01265 0.03244 27 9 H 1S -0.24994 0.06733 -0.00839 0.15189 -0.00638 28 10 H 1S 0.19062 0.04830 -0.04298 0.01350 0.03257 29 11 H 1S -0.24950 0.06737 0.00869 -0.15184 -0.00487 30 12 H 1S 0.02724 -0.00351 -0.06609 -0.07631 -0.18512 31 13 H 1S 0.12614 0.01122 0.01131 -0.02927 -0.03293 32 14 H 1S 0.12651 0.01129 -0.01115 0.02878 -0.03273 33 15 H 1S 0.02646 -0.00367 0.06606 0.07430 -0.18621 34 16 H 1S 0.24566 0.11826 -0.02500 -0.00752 -0.01868 21 22 23 24 25 V V V V V Eigenvalues -- 0.16210 0.16880 0.17377 0.18125 0.20256 1 1 C 1S 0.02084 -0.18627 0.12758 -0.05569 -0.10631 2 1PX -0.04343 -0.30526 0.23487 0.02790 -0.20361 3 1PY 0.43453 0.21504 -0.05466 0.05991 0.01795 4 1PZ 0.03735 -0.22897 0.20000 -0.19511 -0.06654 5 2 C 1S 0.10482 0.22270 0.03129 0.22364 0.09543 6 1PX -0.20586 -0.20570 0.30657 0.39509 0.06593 7 1PY 0.24677 0.27963 -0.26973 0.12690 0.13726 8 1PZ -0.07624 -0.17999 -0.00755 -0.28592 -0.13302 9 3 C 1S -0.10484 0.22025 -0.03386 -0.22525 -0.09212 10 1PX -0.20348 0.20939 0.30187 0.39525 0.06788 11 1PY -0.24908 0.28365 0.26909 -0.12537 -0.13505 12 1PZ -0.07638 0.17801 -0.00939 -0.28658 -0.13394 13 4 C 1S -0.02003 -0.18772 -0.12537 0.05642 0.10537 14 1PX -0.04019 0.30587 0.23002 0.02609 -0.19038 15 1PY -0.43384 0.21726 0.05496 -0.06117 -0.01840 16 1PZ 0.03656 0.23075 0.19713 -0.19599 -0.08106 17 5 C 1S 0.18637 0.08618 0.15084 0.04471 -0.09251 18 1PX -0.09228 0.06978 -0.12808 -0.12511 0.15519 19 1PY -0.26677 -0.07836 -0.10200 -0.04798 0.33453 20 1PZ 0.21126 0.10389 0.28588 -0.07450 0.21133 21 6 C 1S -0.18690 0.08397 -0.15229 -0.04528 0.09482 22 1PX -0.09421 -0.07017 -0.12805 -0.12509 0.16059 23 1PY 0.26799 -0.07696 0.10266 0.04700 -0.33652 24 1PZ 0.21134 -0.10045 0.28711 -0.07395 0.22012 25 7 H 1S 0.01120 0.02985 -0.02602 0.18540 0.08583 26 8 H 1S 0.02952 -0.14098 0.14159 -0.18697 0.00342 27 9 H 1S -0.10057 -0.07565 0.05916 0.17442 -0.07829 28 10 H 1S -0.02935 -0.14131 -0.13936 0.18748 0.01200 29 11 H 1S 0.10086 -0.07747 -0.05806 -0.17261 0.06153 30 12 H 1S 0.04774 -0.09609 -0.11102 0.10870 -0.33396 31 13 H 1S 0.12096 0.06609 0.22993 -0.11508 0.26994 32 14 H 1S -0.12125 0.06359 -0.23060 0.11463 -0.27956 33 15 H 1S -0.04825 -0.09515 0.11239 -0.10789 0.33950 34 16 H 1S -0.01115 0.02895 0.02554 -0.18509 -0.08966 26 27 28 29 30 V V V V V Eigenvalues -- 0.20348 0.20989 0.21541 0.22397 0.22616 1 1 C 1S 0.01663 -0.09104 0.06802 -0.21752 -0.07323 2 1PX 0.27441 0.10418 0.24445 0.05217 0.00216 3 1PY -0.03151 0.15531 -0.01057 -0.04932 0.08919 4 1PZ -0.29930 -0.11586 -0.31326 -0.04269 0.15275 5 2 C 1S -0.07253 0.04397 -0.19693 0.08530 0.05101 6 1PX 0.01461 -0.07865 -0.22586 -0.01386 -0.03298 7 1PY -0.03422 0.05299 -0.03766 0.07407 0.01359 8 1PZ -0.02844 -0.07388 0.07089 0.06695 0.01309 9 3 C 1S -0.07603 0.04409 0.19703 -0.08552 0.04799 10 1PX -0.01247 0.07791 -0.22621 -0.01345 0.03203 11 1PY -0.04032 0.05394 0.03606 -0.07431 0.01192 12 1PZ 0.02300 0.07412 0.07121 0.06670 -0.01065 13 4 C 1S 0.02159 -0.09114 -0.06790 0.21777 -0.06798 14 1PX -0.28295 -0.10649 0.24558 0.05171 -0.00092 15 1PY -0.03495 0.15432 0.01359 0.04877 0.08884 16 1PZ 0.29480 0.11674 -0.31340 -0.04086 -0.15396 17 5 C 1S -0.05648 -0.14912 0.06536 -0.39231 -0.33196 18 1PX 0.04943 -0.17491 -0.06072 -0.02860 -0.11611 19 1PY 0.08241 -0.18945 0.03154 -0.09566 -0.08679 20 1PZ 0.16682 -0.30443 0.15608 0.07016 0.27567 21 6 C 1S -0.05194 -0.14921 -0.06531 0.39644 -0.32918 22 1PX -0.04246 0.17666 -0.05994 -0.03086 0.11604 23 1PY 0.06542 -0.18699 -0.03228 0.09610 -0.08659 24 1PZ -0.15593 0.30406 0.15775 0.07353 -0.27496 25 7 H 1S 0.09046 0.03455 0.06753 -0.11093 -0.06878 26 8 H 1S -0.32248 -0.05119 -0.33299 0.10033 0.15971 27 9 H 1S 0.35499 0.19364 0.26466 0.20361 -0.00827 28 10 H 1S -0.32177 -0.05211 0.33347 -0.10177 0.15756 29 11 H 1S 0.35741 0.19463 -0.26565 -0.20316 -0.01355 30 12 H 1S -0.11104 0.41353 -0.10020 0.30214 0.19842 31 13 H 1S 0.20434 -0.18255 0.10474 0.31617 0.43112 32 14 H 1S 0.19052 -0.18167 -0.10623 -0.32174 0.42900 33 15 H 1S -0.09455 0.41313 0.10135 -0.30419 0.19647 34 16 H 1S 0.08663 0.03473 -0.06726 0.11115 -0.06458 31 32 33 34 V V V V Eigenvalues -- 0.22834 0.22905 0.23302 0.24058 1 1 C 1S 0.25540 0.39546 -0.25407 -0.04756 2 1PX -0.12375 -0.15917 0.13602 -0.00371 3 1PY -0.08159 0.00373 -0.00361 -0.01179 4 1PZ 0.02163 -0.10436 0.16453 0.12557 5 2 C 1S -0.23327 -0.07567 -0.23616 -0.24321 6 1PX 0.01678 0.06707 -0.14251 0.02784 7 1PY -0.09110 -0.05906 0.04296 0.01746 8 1PZ -0.17713 -0.01043 -0.22084 -0.40604 9 3 C 1S 0.23184 -0.07844 0.23422 -0.24616 10 1PX 0.01547 -0.06590 -0.14222 -0.02722 11 1PY 0.09094 -0.06064 -0.04381 0.01706 12 1PZ -0.17536 0.01197 -0.21742 0.40893 13 4 C 1S -0.25246 0.39805 0.25382 -0.04847 14 1PX -0.12319 0.16007 0.13602 0.00338 15 1PY 0.08099 0.00463 0.00491 -0.01189 16 1PZ 0.02054 0.10445 0.16379 -0.12671 17 5 C 1S -0.19881 -0.13307 0.05083 -0.00688 18 1PX 0.04551 -0.11038 -0.03934 0.00317 19 1PY -0.15111 -0.00769 0.05331 0.00619 20 1PZ 0.03706 -0.03265 -0.04171 0.02649 21 6 C 1S 0.19437 -0.13454 -0.05073 -0.00690 22 1PX 0.04620 0.10984 -0.03897 -0.00321 23 1PY 0.15069 -0.00774 -0.05362 0.00617 24 1PZ 0.03415 0.03241 -0.04182 -0.02648 25 7 H 1S 0.33168 0.08061 0.35892 0.48911 26 8 H 1S -0.14165 -0.34487 0.29583 0.10819 27 9 H 1S -0.25847 -0.33054 0.19132 -0.01666 28 10 H 1S 0.14022 -0.34644 -0.29519 0.10962 29 11 H 1S 0.25526 -0.33312 -0.19176 -0.01610 30 12 H 1S 0.18122 0.13838 -0.03072 -0.00806 31 13 H 1S 0.16783 0.07212 -0.05974 0.00966 32 14 H 1S -0.16280 0.07340 0.05974 0.00982 33 15 H 1S -0.17813 0.13956 0.03047 -0.00808 34 16 H 1S -0.32944 0.08396 -0.35472 0.49386 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08630 2 1PX -0.04577 1.07228 3 1PY 0.01955 0.00533 0.93889 4 1PZ -0.02184 -0.03526 -0.00672 1.12993 5 2 C 1S 0.23940 0.25014 -0.45642 0.13950 1.17368 6 1PX -0.23357 -0.12431 0.42377 -0.12491 -0.06695 7 1PY 0.27941 0.25179 -0.23517 0.18945 -0.07039 8 1PZ -0.18192 -0.15807 0.32660 -0.00804 0.00661 9 3 C 1S -0.01743 -0.02421 0.04457 0.01284 0.29238 10 1PX 0.00029 0.00611 0.00570 0.00337 -0.36170 11 1PY 0.03648 0.05557 -0.09639 -0.00675 -0.21654 12 1PZ -0.00531 -0.02655 0.04155 -0.00402 0.22222 13 4 C 1S -0.00611 -0.00460 -0.02948 -0.00622 -0.01750 14 1PX 0.00486 0.00095 0.02901 0.00538 0.02381 15 1PY -0.02944 -0.02934 0.03835 -0.00803 0.04486 16 1PZ 0.00622 0.00532 0.00810 0.00607 -0.01281 17 5 C 1S -0.00603 -0.01156 0.00649 0.01308 0.00162 18 1PX 0.00198 0.01620 0.02363 -0.00273 0.02235 19 1PY 0.01849 0.00416 -0.01109 0.01124 -0.03008 20 1PZ 0.01294 -0.00635 0.00869 -0.00247 -0.00122 21 6 C 1S 0.21118 0.23255 0.33706 0.14127 -0.00248 22 1PX -0.19916 -0.09993 -0.28883 -0.12344 -0.00074 23 1PY -0.39579 -0.35279 -0.43151 -0.22381 0.02733 24 1PZ -0.14053 -0.12634 -0.20526 -0.00396 -0.01549 25 7 H 1S -0.01264 -0.00968 0.03566 -0.01373 0.53753 26 8 H 1S 0.49415 -0.03681 0.01952 -0.84959 0.01252 27 9 H 1S 0.50596 -0.78195 -0.00120 0.31922 -0.01354 28 10 H 1S 0.00121 0.00413 -0.00850 0.00076 -0.01760 29 11 H 1S 0.00391 0.00089 0.00866 0.00378 0.03910 30 12 H 1S 0.04534 0.04021 0.03550 0.01663 -0.00936 31 13 H 1S -0.00795 -0.00175 -0.00814 -0.00373 -0.00035 32 14 H 1S 0.00210 0.00208 -0.00769 -0.00946 -0.00719 33 15 H 1S -0.01557 -0.01323 0.01609 -0.00540 0.05579 34 16 H 1S -0.00353 0.00368 0.00610 -0.00173 -0.01690 6 7 8 9 10 6 1PX 1.02280 7 1PY 0.05874 0.91159 8 1PZ 0.01527 -0.00693 1.07327 9 3 C 1S 0.36287 -0.21380 -0.22244 1.17385 10 1PX -0.70995 -0.22853 0.16378 0.06818 1.02404 11 1PY 0.21651 0.73462 0.25402 -0.07014 -0.05829 12 1PZ 0.16517 -0.25289 -0.09090 -0.00655 0.01558 13 4 C 1S -0.00041 0.03665 0.00532 0.23924 0.23067 14 1PX 0.00627 -0.05498 -0.02627 -0.24525 -0.11745 15 1PY -0.00518 -0.09735 -0.04190 -0.45883 -0.42235 16 1PZ 0.00330 0.00668 -0.00411 -0.13987 -0.12341 17 5 C 1S -0.02601 -0.06489 -0.01319 -0.00247 0.00640 18 1PX -0.02954 -0.03717 -0.02217 0.00049 0.01025 19 1PY 0.05706 0.12239 0.04363 0.02730 0.02878 20 1PZ -0.01120 -0.02506 -0.00203 0.01557 0.01365 21 6 C 1S -0.00630 -0.00662 -0.01075 0.00173 0.02659 22 1PX 0.01041 0.00303 0.00398 -0.02205 -0.02917 23 1PY -0.02855 -0.02983 -0.02779 -0.03037 -0.05831 24 1PZ 0.01350 0.01097 -0.00036 0.00118 -0.01140 25 7 H 1S -0.06206 -0.08247 0.81950 -0.01688 -0.00077 26 8 H 1S -0.00332 -0.01756 -0.00290 -0.01759 -0.00185 27 9 H 1S 0.00507 0.02189 0.01246 0.03900 -0.05902 28 10 H 1S 0.00156 0.03728 0.01659 0.01249 0.00343 29 11 H 1S 0.05886 -0.00104 -0.01582 -0.01361 -0.00539 30 12 H 1S 0.01617 0.04694 0.01409 0.05581 0.04903 31 13 H 1S -0.00100 -0.00453 -0.00244 -0.00731 -0.00883 32 14 H 1S 0.00872 -0.00136 0.00513 -0.00040 0.00098 33 15 H 1S -0.04917 0.00330 -0.03669 -0.00939 -0.01648 34 16 H 1S 0.00044 0.04627 0.02401 0.53775 0.06329 11 12 13 14 15 11 1PY 0.91082 12 1PZ 0.00676 1.07324 13 4 C 1S 0.28147 0.18218 1.08638 14 1PX -0.25002 -0.15497 0.04561 1.07232 15 1PY -0.24173 -0.32869 0.01999 -0.00399 0.93864 16 1PZ -0.19108 -0.00853 0.02195 -0.03545 0.00633 17 5 C 1S -0.00665 0.01083 0.21119 -0.23588 0.33474 18 1PX -0.00270 0.00373 0.20279 -0.10604 0.29166 19 1PY -0.02948 0.02780 -0.39362 0.35581 -0.42484 20 1PZ -0.01094 -0.00036 0.14108 -0.12889 0.20479 21 6 C 1S -0.06464 0.01325 -0.00604 0.01161 0.00661 22 1PX 0.03584 -0.02179 -0.00220 0.01658 -0.02344 23 1PY 0.12236 -0.04391 0.01851 -0.00405 -0.01144 24 1PZ 0.02492 -0.00206 -0.01292 -0.00627 -0.00877 25 7 H 1S 0.04609 -0.02394 -0.00356 -0.00376 0.00612 26 8 H 1S 0.03725 -0.01656 0.00122 -0.00405 -0.00853 27 9 H 1S -0.00132 0.01573 0.00394 -0.00099 0.00860 28 10 H 1S -0.01760 0.00290 0.49426 0.03526 0.01977 29 11 H 1S 0.02206 -0.01256 0.50607 0.78229 0.00676 30 12 H 1S 0.00378 0.03675 -0.01558 0.01307 0.01625 31 13 H 1S -0.00141 -0.00528 0.00215 -0.00205 -0.00775 32 14 H 1S -0.00439 0.00239 -0.00792 0.00183 -0.00814 33 15 H 1S 0.04666 -0.01410 0.04533 -0.04057 0.03511 34 16 H 1S -0.08162 -0.81933 -0.01267 0.00935 0.03585 16 17 18 19 20 16 1PZ 1.12973 17 5 C 1S -0.14164 1.08945 18 1PX -0.12581 0.02311 1.00788 19 1PY 0.22311 0.03931 0.03970 1.03733 20 1PZ -0.00448 -0.02471 0.01963 0.03195 1.12623 21 6 C 1S -0.01307 0.20848 -0.41900 -0.02999 0.13431 22 1PX -0.00262 0.41942 -0.67130 0.00044 0.23689 23 1PY -0.01129 -0.02654 -0.00704 0.11769 -0.00415 24 1PZ -0.00246 -0.13413 0.23652 0.00607 0.00328 25 7 H 1S 0.00174 -0.00503 -0.00420 0.00618 -0.00068 26 8 H 1S -0.00076 -0.00995 0.00669 0.00286 -0.00436 27 9 H 1S -0.00378 0.03682 -0.06158 -0.00212 0.01279 28 10 H 1S 0.84958 0.00145 -0.00753 -0.00016 -0.00933 29 11 H 1S -0.31812 -0.01303 0.00001 0.01425 -0.00730 30 12 H 1S 0.00546 0.51018 0.39131 0.66430 0.33123 31 13 H 1S 0.00941 0.50112 0.02578 0.03372 -0.84714 32 14 H 1S 0.00369 0.00230 0.00608 -0.00656 -0.00857 33 15 H 1S -0.01668 -0.01165 -0.00058 0.01679 -0.00549 34 16 H 1S 0.01374 -0.00509 -0.00660 -0.00037 -0.00271 21 22 23 24 25 21 6 C 1S 1.08943 22 1PX -0.02347 1.00865 23 1PY 0.03931 -0.03986 1.03636 24 1PZ 0.02471 0.01993 -0.03174 1.12627 25 7 H 1S -0.00506 0.00660 -0.00030 0.00270 0.88002 26 8 H 1S 0.00144 0.00749 -0.00012 0.00930 0.06558 27 9 H 1S -0.01295 -0.00012 0.01418 0.00722 -0.00905 28 10 H 1S -0.01000 -0.00682 0.00281 0.00442 0.01678 29 11 H 1S 0.03683 0.06160 -0.00166 -0.01281 0.00302 30 12 H 1S -0.01164 0.00043 0.01680 0.00548 0.00019 31 13 H 1S 0.00231 -0.00601 -0.00662 0.00853 0.00171 32 14 H 1S 0.50123 -0.02647 0.03502 0.84701 0.01505 33 15 H 1S 0.51027 -0.39704 0.66003 -0.33280 -0.00088 34 16 H 1S -0.00504 0.00415 0.00626 0.00068 0.06784 26 27 28 29 30 26 8 H 1S 0.85976 27 9 H 1S 0.01461 0.86581 28 10 H 1S 0.00431 -0.00248 0.85978 29 11 H 1S -0.00249 0.01005 0.01456 0.86582 30 12 H 1S 0.00692 -0.01369 -0.01347 -0.00166 0.86265 31 13 H 1S 0.01418 0.00438 0.06709 -0.00925 0.01326 32 14 H 1S 0.06707 -0.00931 0.01417 0.00435 -0.01028 33 15 H 1S -0.01359 -0.00158 0.00691 -0.01370 0.00377 34 16 H 1S 0.01672 0.00299 0.06553 -0.00897 -0.00088 31 32 33 34 31 13 H 1S 0.86210 32 14 H 1S 0.06668 0.86212 33 15 H 1S -0.01032 0.01319 0.86261 34 16 H 1S 0.01514 0.00169 0.00021 0.87999 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08630 2 1PX 0.00000 1.07228 3 1PY 0.00000 0.00000 0.93889 4 1PZ 0.00000 0.00000 0.00000 1.12993 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.17368 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.02280 7 1PY 0.00000 0.91159 8 1PZ 0.00000 0.00000 1.07327 9 3 C 1S 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.12973 17 5 C 1S 0.00000 1.08945 18 1PX 0.00000 0.00000 1.00788 19 1PY 0.00000 0.00000 0.00000 1.03733 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.12623 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.08943 22 1PX 0.00000 1.00865 23 1PY 0.00000 0.00000 1.03636 24 1PZ 0.00000 0.00000 0.00000 1.12627 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.88002 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85976 27 9 H 1S 0.00000 0.86581 28 10 H 1S 0.00000 0.00000 0.85978 29 11 H 1S 0.00000 0.00000 0.00000 0.86582 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86265 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86210 32 14 H 1S 0.00000 0.86212 33 15 H 1S 0.00000 0.00000 0.86261 34 16 H 1S 0.00000 0.00000 0.00000 0.87999 Gross orbital populations: 1 1 1 C 1S 1.08630 2 1PX 1.07228 3 1PY 0.93889 4 1PZ 1.12993 5 2 C 1S 1.17368 6 1PX 1.02280 7 1PY 0.91159 8 1PZ 1.07327 9 3 C 1S 1.17385 10 1PX 1.02404 11 1PY 0.91082 12 1PZ 1.07324 13 4 C 1S 1.08638 14 1PX 1.07232 15 1PY 0.93864 16 1PZ 1.12973 17 5 C 1S 1.08945 18 1PX 1.00788 19 1PY 1.03733 20 1PZ 1.12623 21 6 C 1S 1.08943 22 1PX 1.00865 23 1PY 1.03636 24 1PZ 1.12627 25 7 H 1S 0.88002 26 8 H 1S 0.85976 27 9 H 1S 0.86581 28 10 H 1S 0.85978 29 11 H 1S 0.86582 30 12 H 1S 0.86265 31 13 H 1S 0.86210 32 14 H 1S 0.86212 33 15 H 1S 0.86261 34 16 H 1S 0.87999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.227398 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.181336 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.181951 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.227063 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.260890 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.260700 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 0.880024 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859761 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865808 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859778 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865817 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862651 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 0.862098 0.000000 0.000000 0.000000 14 H 0.000000 0.862118 0.000000 0.000000 15 H 0.000000 0.000000 0.862614 0.000000 16 H 0.000000 0.000000 0.000000 0.879993 Mulliken charges: 1 1 C -0.227398 2 C -0.181336 3 C -0.181951 4 C -0.227063 5 C -0.260890 6 C -0.260700 7 H 0.119976 8 H 0.140239 9 H 0.134192 10 H 0.140222 11 H 0.134183 12 H 0.137349 13 H 0.137902 14 H 0.137882 15 H 0.137386 16 H 0.120007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047033 2 C -0.061361 3 C -0.061944 4 C 0.047342 5 C 0.014361 6 C 0.014568 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0143 Y= 2.2061 Z= 0.0000 Tot= 2.2062 N-N= 1.469944881025D+02 E-N=-2.522735963319D+02 KE=-2.092274376054D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086807 -1.108902 2 O -0.948597 -0.968850 3 O -0.910816 -0.932285 4 O -0.755838 -0.772390 5 O -0.739963 -0.758045 6 O -0.691503 -0.714621 7 O -0.576168 -0.572907 8 O -0.550729 -0.560193 9 O -0.547999 -0.545697 10 O -0.505892 -0.515865 11 O -0.486000 -0.440626 12 O -0.459577 -0.453639 13 O -0.445063 -0.453782 14 O -0.435377 -0.458872 15 O -0.426062 -0.446109 16 O -0.403094 -0.430184 17 O -0.288072 -0.328404 18 V -0.020842 -0.318034 19 V 0.146970 -0.175537 20 V 0.151340 -0.182156 21 V 0.162096 -0.177847 22 V 0.168797 -0.190119 23 V 0.173768 -0.193616 24 V 0.181249 -0.209155 25 V 0.202564 -0.212286 26 V 0.203478 -0.235460 27 V 0.209893 -0.218744 28 V 0.215411 -0.212018 29 V 0.223970 -0.255229 30 V 0.226156 -0.230773 31 V 0.228342 -0.241697 32 V 0.229054 -0.245631 33 V 0.233019 -0.233536 34 V 0.240581 -0.221267 Total kinetic energy from orbitals=-2.092274376054D+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 0.012427162 -0.029378323 -0.053855477 2 6 0.024317992 0.100563080 0.077098723 3 6 -0.103881102 -0.069503902 -0.032302263 4 6 0.061179925 0.000438541 0.012302605 5 6 -0.013791869 0.010503896 -0.004220145 6 6 -0.007167284 -0.002112031 0.016070447 7 1 0.002490209 -0.003962534 -0.020625368 8 1 -0.000589680 -0.004401227 0.003697383 9 1 0.001347227 0.005478931 -0.002931000 10 1 -0.000711443 0.004923907 -0.002986051 11 1 -0.000182552 -0.005960693 0.002258589 12 1 0.003026885 -0.000930469 -0.006200934 13 1 0.000385149 -0.000877497 0.006089129 14 1 -0.004031341 0.002323101 -0.004040206 15 1 0.006355692 -0.002732746 0.000968778 16 1 0.018825030 -0.004372034 0.008675791 ------------------------------------------------------------------- Cartesian Forces: Max 0.103881102 RMS 0.029922260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089152791 RMS 0.013353797 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 0.00771 0.00877 0.02255 0.02461 Eigenvalues --- 0.03591 0.04182 0.04597 0.04822 0.05060 Eigenvalues --- 0.05403 0.06030 0.06258 0.06923 0.08135 Eigenvalues --- 0.08186 0.08199 0.08403 0.09166 0.09178 Eigenvalues --- 0.11640 0.12218 0.12446 0.16359 0.16475 Eigenvalues --- 0.22402 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 0.31465 0.31467 Eigenvalues --- 0.31470 0.31472 RFO step: Lambda=-6.48827783D-02 EMin= 7.68316629D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.754 Iteration 1 RMS(Cart)= 0.04515696 RMS(Int)= 0.00302292 Iteration 2 RMS(Cart)= 0.00355271 RMS(Int)= 0.00130374 Iteration 3 RMS(Cart)= 0.00000797 RMS(Int)= 0.00130372 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00130372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 -0.01795 0.00000 -0.04089 -0.04018 2.82295 R2 2.86291 0.02016 0.00000 0.04533 0.04469 2.90760 R3 2.11985 -0.00468 0.00000 -0.00933 -0.00933 2.11052 R4 2.11825 -0.00577 0.00000 -0.01146 -0.01146 2.10679 R5 2.86327 -0.08915 0.00000 -0.19288 -0.19261 2.67066 R6 2.11983 -0.01391 0.00000 -0.02770 -0.02770 2.09213 R7 2.86376 -0.01806 0.00000 -0.04112 -0.04040 2.82335 R8 2.11967 -0.01394 0.00000 -0.02775 -0.02775 2.09192 R9 2.86317 0.01999 0.00000 0.04501 0.04438 2.90755 R10 2.11982 -0.00471 0.00000 -0.00938 -0.00938 2.11044 R11 2.11821 -0.00579 0.00000 -0.01151 -0.01151 2.10671 R12 2.86307 0.01510 0.00000 0.04325 0.04289 2.90596 R13 2.11830 -0.00646 0.00000 -0.01283 -0.01283 2.10547 R14 2.11992 -0.00547 0.00000 -0.01090 -0.01090 2.10902 R15 2.11982 -0.00548 0.00000 -0.01091 -0.01091 2.10891 R16 2.11834 -0.00648 0.00000 -0.01288 -0.01288 2.10546 A1 1.94271 -0.02244 0.00000 -0.08994 -0.08885 1.85386 A2 1.90946 0.00470 0.00000 0.02311 0.02308 1.93254 A3 1.91248 0.00966 0.00000 0.02961 0.02921 1.94170 A4 1.90952 0.00780 0.00000 0.02860 0.02765 1.93716 A5 1.91244 0.00572 0.00000 0.02099 0.02159 1.93403 A6 1.87599 -0.00480 0.00000 -0.00946 -0.01018 1.86582 A7 1.94364 0.01828 0.00000 0.02692 0.02345 1.96710 A8 1.90933 0.01041 0.00000 0.07144 0.06875 1.97809 A9 1.90923 0.00065 0.00000 0.05275 0.04726 1.95649 A10 1.94153 0.01836 0.00000 0.02727 0.02378 1.96531 A11 1.90983 0.00068 0.00000 0.05284 0.04732 1.95715 A12 1.90967 0.01042 0.00000 0.07154 0.06884 1.97851 A13 1.94195 -0.02234 0.00000 -0.08968 -0.08859 1.85337 A14 1.90958 0.00463 0.00000 0.02295 0.02291 1.93249 A15 1.91265 0.00965 0.00000 0.02959 0.02919 1.94184 A16 1.90980 0.00780 0.00000 0.02852 0.02757 1.93737 A17 1.91244 0.00567 0.00000 0.02094 0.02154 1.93398 A18 1.87623 -0.00479 0.00000 -0.00946 -0.01016 1.86607 A19 1.94385 -0.00475 0.00000 0.00846 0.00630 1.95015 A20 1.91216 -0.00214 0.00000 -0.00373 -0.00324 1.90892 A21 1.90917 0.00448 0.00000 -0.00244 -0.00179 1.90738 A22 1.91227 0.00630 0.00000 0.01435 0.01494 1.92720 A23 1.90924 -0.00180 0.00000 -0.00947 -0.00878 1.90046 A24 1.87588 -0.00199 0.00000 -0.00779 -0.00810 1.86778 A25 1.94248 -0.00457 0.00000 0.00911 0.00693 1.94942 A26 1.90958 0.00443 0.00000 -0.00259 -0.00193 1.90765 A27 1.91233 -0.00219 0.00000 -0.00387 -0.00338 1.90896 A28 1.90974 -0.00183 0.00000 -0.00960 -0.00890 1.90084 A29 1.91241 0.00621 0.00000 0.01409 0.01468 1.92708 A30 1.87608 -0.00196 0.00000 -0.00778 -0.00809 1.86799 D1 -0.96330 -0.01137 0.00000 -0.08441 -0.08409 -1.04739 D2 1.14929 0.00821 0.00000 0.04685 0.04880 1.19810 D3 1.14914 -0.01296 0.00000 -0.09125 -0.09177 1.05738 D4 -3.02145 0.00662 0.00000 0.04001 0.04113 -2.98032 D5 -3.08143 -0.01039 0.00000 -0.07190 -0.07211 3.12965 D6 -0.96884 0.00919 0.00000 0.05936 0.06079 -0.90805 D7 0.96137 -0.00602 0.00000 -0.02411 -0.02436 0.93701 D8 -1.15128 -0.00373 0.00000 -0.01625 -0.01639 -1.16766 D9 3.07920 -0.00267 0.00000 -0.00305 -0.00355 3.07565 D10 -1.15104 -0.00261 0.00000 -0.01405 -0.01373 -1.16477 D11 3.01950 -0.00032 0.00000 -0.00619 -0.00576 3.01374 D12 0.96679 0.00074 0.00000 0.00701 0.00708 0.97388 D13 3.07952 -0.00470 0.00000 -0.03158 -0.03142 3.04810 D14 0.96688 -0.00241 0.00000 -0.02372 -0.02345 0.94343 D15 -1.08583 -0.00135 0.00000 -0.01052 -0.01061 -1.09644 D16 0.96442 0.03466 0.00000 0.19506 0.19828 1.16270 D17 -1.14768 0.00931 0.00000 0.05273 0.05410 -1.09358 D18 -1.14823 0.00937 0.00000 0.05288 0.05426 -1.09397 D19 3.02285 -0.01597 0.00000 -0.08945 -0.08991 2.93294 D20 -0.96406 -0.01144 0.00000 -0.08449 -0.08420 -1.04826 D21 1.14832 -0.01301 0.00000 -0.09137 -0.09189 1.05642 D22 -3.08180 -0.01045 0.00000 -0.07209 -0.07231 3.12907 D23 1.14814 0.00819 0.00000 0.04686 0.04881 1.19694 D24 -3.02267 0.00662 0.00000 0.03998 0.04111 -2.98156 D25 -0.96960 0.00918 0.00000 0.05926 0.06069 -0.90891 D26 0.96409 -0.00608 0.00000 -0.02443 -0.02468 0.93941 D27 3.08253 -0.00272 0.00000 -0.00336 -0.00386 3.07867 D28 -1.14854 -0.00375 0.00000 -0.01639 -0.01654 -1.16507 D29 -1.14816 -0.00266 0.00000 -0.01428 -0.01396 -1.16212 D30 0.97028 0.00071 0.00000 0.00679 0.00686 0.97714 D31 3.02240 -0.00032 0.00000 -0.00624 -0.00582 3.01658 D32 3.08195 -0.00474 0.00000 -0.03177 -0.03161 3.05034 D33 -1.08279 -0.00137 0.00000 -0.01070 -0.01079 -1.09359 D34 0.96933 -0.00241 0.00000 -0.02374 -0.02347 0.94586 D35 -0.96260 -0.00350 0.00000 0.01392 0.01391 -0.94869 D36 1.14995 -0.00213 0.00000 0.01016 0.01000 1.15995 D37 -3.08039 -0.00195 0.00000 0.00334 0.00346 -3.07693 D38 -3.08097 -0.00195 0.00000 0.00338 0.00350 -3.07747 D39 -0.96842 -0.00058 0.00000 -0.00038 -0.00041 -0.96883 D40 1.08442 -0.00040 0.00000 -0.00720 -0.00695 1.07747 D41 1.14999 -0.00216 0.00000 0.01000 0.00984 1.15983 D42 -3.02065 -0.00079 0.00000 0.00623 0.00593 -3.01472 D43 -0.96781 -0.00061 0.00000 -0.00059 -0.00061 -0.96842 Item Value Threshold Converged? Maximum Force 0.089153 0.000450 NO RMS Force 0.013354 0.000300 NO Maximum Displacement 0.194182 0.001800 NO RMS Displacement 0.046927 0.001200 NO Predicted change in Energy=-3.728863D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.851861 -1.814800 -0.032064 2 6 0 -0.364116 -1.730920 0.073497 3 6 0 0.113961 -0.402995 0.000425 4 6 0 -0.300362 0.421966 1.175148 5 6 0 -1.838965 0.426821 1.174699 6 6 0 -2.412923 -0.999531 1.146044 7 1 0 0.044780 -2.273275 0.947763 8 1 0 -2.202816 -1.400848 -1.008180 9 1 0 -2.201389 -2.872365 0.016000 10 1 0 0.098269 -0.012613 2.123550 11 1 0 0.098975 1.460167 1.101014 12 1 0 -2.207086 0.976045 2.071474 13 1 0 -2.205542 0.981849 0.278527 14 1 0 -2.157083 -1.511655 2.104011 15 1 0 -3.524655 -0.969795 1.078756 16 1 0 -0.118300 0.071013 -0.972619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493842 0.000000 3 C 2.420477 1.413253 0.000000 4 C 2.977857 2.419218 1.494054 0.000000 5 C 2.545842 2.836136 2.425167 1.538610 0.000000 6 C 1.538634 2.425469 2.837860 2.546451 1.537767 7 H 2.183463 1.107108 2.097662 2.726748 3.300078 8 H 1.116838 2.158655 2.716699 3.421827 2.870143 9 H 1.114864 2.163741 3.385097 3.976196 3.515474 10 H 3.420170 2.714608 2.158773 1.116795 2.201430 11 H 3.976813 3.384270 2.164000 1.114822 2.197464 12 H 3.512816 3.836158 3.402683 2.178531 1.114166 13 H 2.835983 3.285118 2.715737 2.178786 1.116046 14 H 2.178962 2.717681 3.288137 2.837091 2.173133 15 H 2.178576 3.402773 3.837133 3.513168 2.191185 16 H 2.728767 2.098034 1.106998 2.183854 2.774574 6 7 8 9 10 6 C 0.000000 7 H 2.775256 0.000000 8 H 2.201337 3.104599 0.000000 9 H 2.197556 2.504469 1.792850 0.000000 10 H 2.869776 2.548711 4.126732 4.231829 0.000000 11 H 3.515932 3.736980 4.234661 5.023919 1.792947 12 H 2.191276 4.109952 3.890232 4.362942 2.508948 13 H 2.172892 4.013435 2.707926 3.863146 3.114580 14 H 1.115986 2.600995 3.114499 2.492645 2.708158 15 H 1.114163 3.802248 2.507661 2.549559 3.890163 16 H 3.301529 3.034823 2.552028 3.738997 3.104860 11 12 13 14 15 11 H 0.000000 12 H 2.548349 0.000000 13 H 2.493206 1.792957 0.000000 14 H 3.863616 2.488415 3.090680 0.000000 15 H 4.363016 2.551034 2.487838 1.793046 0.000000 16 H 2.505377 3.801133 2.598378 4.015859 4.110313 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 -1.470105 -0.129209 -0.234659 2 6 0 -0.654560 -1.279565 0.258427 3 6 0 0.660565 -1.277409 -0.258992 4 6 0 1.470377 -0.123391 0.235625 5 6 0 0.733066 1.146422 -0.224016 6 6 0 -0.738117 1.144214 0.223580 7 1 0 -0.668451 -1.386627 1.360259 8 1 0 -1.563143 -0.158780 -1.347222 9 1 0 -2.505223 -0.161361 0.178159 10 1 0 1.561602 -0.152669 1.348303 11 1 0 2.506213 -0.150674 -0.175629 12 1 0 1.259285 2.044026 0.174440 13 1 0 0.771865 1.212535 -1.337427 14 1 0 -0.777574 1.211972 1.336809 15 1 0 -1.267458 2.039148 -0.176733 16 1 0 0.675521 -1.383951 -1.360749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9759841 4.4561259 2.7397318 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 147.7113679694 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.000002 -0.008997 0.001326 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) = 0.101008307130 A.U. after 14 cycles NFock= 13 Conv=0.30D-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 0.001633048 -0.022907745 -0.036051933 2 6 0.018440258 0.045000545 0.054158909 3 6 -0.058834944 -0.029271840 -0.031423916 4 6 0.040321807 0.006462887 0.012375570 5 6 -0.008622111 0.001578523 -0.000971612 6 6 -0.003085247 0.003091683 0.007553884 7 1 -0.000391226 -0.008041819 -0.010705029 8 1 -0.001851536 -0.002209101 0.004090700 9 1 -0.000302801 0.004464059 -0.000787530 10 1 -0.002618458 0.003974366 -0.001557575 11 1 -0.001867743 -0.003612680 0.002003585 12 1 0.001908954 -0.002344623 -0.004092059 13 1 0.000601910 -0.000565515 0.004309570 14 1 -0.002758008 0.001419921 -0.003094899 15 1 0.005071827 -0.000401971 0.000191776 16 1 0.012354271 0.003363309 0.004000560 ------------------------------------------------------------------- Cartesian Forces: Max 0.058834944 RMS 0.017646374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028490472 RMS 0.006297275 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= -3.78D-02 DEPred=-3.73D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.50D-01 DXNew= 5.0454D-01 1.3488D+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 --- 0.00769 0.00788 0.00893 0.01944 0.02555 Eigenvalues --- 0.03255 0.03993 0.04650 0.04890 0.05142 Eigenvalues --- 0.05448 0.06212 0.06305 0.07008 0.07538 Eigenvalues --- 0.08263 0.08271 0.08446 0.08476 0.08820 Eigenvalues --- 0.12158 0.12253 0.12338 0.15647 0.15884 Eigenvalues --- 0.22164 0.28840 0.29429 0.29440 0.30423 Eigenvalues --- 0.30837 0.31233 0.31350 0.31382 0.31385 Eigenvalues --- 0.31386 0.31390 0.31425 0.31466 0.31469 Eigenvalues --- 0.31471 0.36272 RFO step: Lambda=-1.07428536D-02 EMin= 7.69135113D-03 Quartic linear search produced a step of 0.76828. Iteration 1 RMS(Cart)= 0.05134245 RMS(Int)= 0.00783911 Iteration 2 RMS(Cart)= 0.01086998 RMS(Int)= 0.00331474 Iteration 3 RMS(Cart)= 0.00011628 RMS(Int)= 0.00331328 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00331328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82295 -0.00082 -0.03087 0.03091 0.00171 2.82466 R2 2.90760 0.01058 0.03433 0.01613 0.04918 2.95677 R3 2.11052 -0.00381 -0.00717 -0.00973 -0.01690 2.09362 R4 2.10679 -0.00417 -0.00881 -0.00918 -0.01799 2.08880 R5 2.67066 -0.02849 -0.14798 0.04477 -0.10456 2.56610 R6 2.09213 -0.00466 -0.02128 0.00662 -0.01467 2.07746 R7 2.82335 -0.00086 -0.03104 0.03103 0.00167 2.82503 R8 2.09192 -0.00467 -0.02132 0.00662 -0.01470 2.07722 R9 2.90755 0.01054 0.03410 0.01641 0.04923 2.95678 R10 2.11044 -0.00380 -0.00721 -0.00962 -0.01683 2.09360 R11 2.10671 -0.00417 -0.00884 -0.00910 -0.01794 2.08877 R12 2.90596 0.00495 0.03295 -0.00135 0.03215 2.93810 R13 2.10547 -0.00508 -0.00986 -0.01245 -0.02231 2.08316 R14 2.10902 -0.00394 -0.00838 -0.00863 -0.01700 2.09202 R15 2.10891 -0.00394 -0.00838 -0.00862 -0.01700 2.09191 R16 2.10546 -0.00508 -0.00990 -0.01241 -0.02231 2.08315 A1 1.85386 -0.01383 -0.06826 -0.06332 -0.13253 1.72134 A2 1.93254 0.00418 0.01773 0.03308 0.05010 1.98264 A3 1.94170 0.00697 0.02245 0.04328 0.06338 2.00507 A4 1.93716 0.00267 0.02124 -0.00940 0.01126 1.94842 A5 1.93403 0.00312 0.01658 -0.00577 0.01548 1.94951 A6 1.86582 -0.00275 -0.00782 0.00320 -0.00793 1.85788 A7 1.96710 0.00595 0.01802 -0.01796 -0.01186 1.95524 A8 1.97809 0.00437 0.05282 -0.00143 0.04258 2.02067 A9 1.95649 0.00443 0.03631 0.09964 0.12623 2.08272 A10 1.96531 0.00603 0.01827 -0.01737 -0.01110 1.95421 A11 1.95715 0.00441 0.03635 0.09949 0.12605 2.08320 A12 1.97851 0.00438 0.05289 -0.00131 0.04266 2.02117 A13 1.85337 -0.01380 -0.06806 -0.06326 -0.13221 1.72116 A14 1.93249 0.00415 0.01760 0.03293 0.04979 1.98228 A15 1.94184 0.00699 0.02243 0.04344 0.06354 2.00538 A16 1.93737 0.00267 0.02118 -0.00954 0.01104 1.94841 A17 1.93398 0.00310 0.01655 -0.00556 0.01564 1.94961 A18 1.86607 -0.00275 -0.00781 0.00304 -0.00806 1.85800 A19 1.95015 0.00130 0.00484 0.03947 0.03957 1.98972 A20 1.90892 -0.00203 -0.00249 -0.00335 -0.00374 1.90519 A21 1.90738 0.00121 -0.00137 -0.01236 -0.01328 1.89410 A22 1.92720 0.00158 0.01148 -0.01671 -0.00484 1.92236 A23 1.90046 -0.00179 -0.00674 -0.00828 -0.01281 1.88765 A24 1.86778 -0.00032 -0.00622 -0.00057 -0.00766 1.86012 A25 1.94942 0.00140 0.00533 0.03962 0.04017 1.98958 A26 1.90765 0.00117 -0.00149 -0.01250 -0.01352 1.89413 A27 1.90896 -0.00206 -0.00259 -0.00345 -0.00394 1.90502 A28 1.90084 -0.00180 -0.00683 -0.00820 -0.01279 1.88805 A29 1.92708 0.00153 0.01128 -0.01671 -0.00503 1.92205 A30 1.86799 -0.00031 -0.00622 -0.00055 -0.00765 1.86034 D1 -1.04739 -0.00742 -0.06461 -0.05439 -0.11556 -1.16295 D2 1.19810 0.00791 0.03750 0.06799 0.10790 1.30600 D3 1.05738 -0.01031 -0.07050 -0.08589 -0.15658 0.90079 D4 -2.98032 0.00502 0.03160 0.03649 0.06687 -2.91344 D5 3.12965 -0.00653 -0.05540 -0.03245 -0.08380 3.04585 D6 -0.90805 0.00880 0.04670 0.08993 0.13966 -0.76839 D7 0.93701 -0.00349 -0.01871 -0.02299 -0.04096 0.89605 D8 -1.16766 -0.00292 -0.01259 -0.02978 -0.04144 -1.20910 D9 3.07565 -0.00205 -0.00273 -0.02000 -0.02254 3.05311 D10 -1.16477 -0.00154 -0.01055 -0.01873 -0.02866 -1.19343 D11 3.01374 -0.00097 -0.00442 -0.02552 -0.02914 2.98461 D12 0.97388 -0.00009 0.00544 -0.01574 -0.01024 0.96364 D13 3.04810 -0.00182 -0.02414 -0.01296 -0.03630 3.01181 D14 0.94343 -0.00125 -0.01802 -0.01976 -0.03678 0.90665 D15 -1.09644 -0.00038 -0.00815 -0.00998 -0.01788 -1.11432 D16 1.16270 0.02327 0.15233 0.14444 0.30434 1.46704 D17 -1.09358 0.00813 0.04157 0.07470 0.11807 -0.97551 D18 -1.09397 0.00818 0.04169 0.07501 0.11856 -0.97541 D19 2.93294 -0.00696 -0.06908 0.00526 -0.06770 2.86523 D20 -1.04826 -0.00745 -0.06469 -0.05377 -0.11506 -1.16332 D21 1.05642 -0.01034 -0.07060 -0.08548 -0.15626 0.90016 D22 3.12907 -0.00657 -0.05556 -0.03220 -0.08373 3.04534 D23 1.19694 0.00791 0.03750 0.06891 0.10881 1.30575 D24 -2.98156 0.00503 0.03159 0.03720 0.06760 -2.91396 D25 -0.90891 0.00879 0.04663 0.09048 0.14013 -0.76878 D26 0.93941 -0.00356 -0.01896 -0.02392 -0.04213 0.89727 D27 3.07867 -0.00210 -0.00296 -0.02094 -0.02370 3.05497 D28 -1.16507 -0.00295 -0.01270 -0.03059 -0.04236 -1.20744 D29 -1.16212 -0.00158 -0.01072 -0.01945 -0.02957 -1.19169 D30 0.97714 -0.00012 0.00527 -0.01647 -0.01114 0.96600 D31 3.01658 -0.00097 -0.00447 -0.02613 -0.02980 2.98678 D32 3.05034 -0.00186 -0.02429 -0.01352 -0.03701 3.01333 D33 -1.09359 -0.00040 -0.00829 -0.01054 -0.01858 -1.11216 D34 0.94586 -0.00125 -0.01803 -0.02020 -0.03724 0.90862 D35 -0.94869 -0.00201 0.01069 0.02296 0.03554 -0.91315 D36 1.15995 -0.00085 0.00768 0.02706 0.03544 1.19540 D37 -3.07693 -0.00141 0.00266 0.01187 0.01596 -3.06097 D38 -3.07747 -0.00142 0.00269 0.01183 0.01594 -3.06153 D39 -0.96883 -0.00026 -0.00031 0.01593 0.01585 -0.95298 D40 1.07747 -0.00082 -0.00534 0.00074 -0.00363 1.07384 D41 1.15983 -0.00087 0.00756 0.02707 0.03533 1.19516 D42 -3.01472 0.00029 0.00456 0.03117 0.03524 -2.97948 D43 -0.96842 -0.00027 -0.00047 0.01598 0.01575 -0.95266 Item Value Threshold Converged? Maximum Force 0.028490 0.000450 NO RMS Force 0.006297 0.000300 NO Maximum Displacement 0.224379 0.001800 NO RMS Displacement 0.059476 0.001200 NO Predicted change in Energy=-2.219493D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.857570 -1.866554 -0.074177 2 6 0 -0.396071 -1.680447 0.178111 3 6 0 -0.004775 -0.395212 -0.019400 4 6 0 -0.242908 0.453689 1.187871 5 6 0 -1.807255 0.422446 1.191508 6 6 0 -2.411451 -1.007853 1.110728 7 1 0 0.018614 -2.245518 1.025042 8 1 0 -2.191929 -1.473664 -1.054622 9 1 0 -2.209341 -2.913021 -0.019885 10 1 0 0.176362 0.026084 2.119954 11 1 0 0.145159 1.486071 1.114761 12 1 0 -2.177372 0.940632 2.091338 13 1 0 -2.172612 1.000895 0.321181 14 1 0 -2.186942 -1.531682 2.059740 15 1 0 -3.509730 -0.951900 1.034298 16 1 0 -0.201291 0.085099 -0.988402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494745 0.000000 3 C 2.366579 1.357922 0.000000 4 C 3.095711 2.365927 1.494939 0.000000 5 C 2.616107 2.727742 2.320301 1.564663 0.000000 6 C 1.564657 2.320327 2.728481 2.616225 1.554778 7 H 2.207252 1.099346 2.124862 2.716731 3.237212 8 H 1.107896 2.188035 2.649224 3.541489 2.964508 9 H 1.105343 2.201452 3.346562 4.081700 3.571343 10 H 3.540221 2.647769 2.187953 1.107887 2.225725 11 H 4.082229 3.346204 2.201824 1.105330 2.224659 12 H 3.559778 3.701827 3.310569 2.189866 1.102359 13 H 2.911670 3.219653 2.600890 2.185027 1.107049 14 H 2.185001 2.601899 3.221218 2.912237 2.171775 15 H 2.189736 3.310395 3.702012 3.559690 2.193619 16 H 2.718091 2.125052 1.099219 2.207658 2.728540 6 7 8 9 10 6 C 0.000000 7 H 2.728438 0.000000 8 H 2.225738 3.131656 0.000000 9 H 2.224590 2.549748 1.772776 0.000000 10 H 2.963839 2.526637 4.235089 4.348428 0.000000 11 H 3.571544 3.734813 4.350659 5.116943 1.772837 12 H 2.193851 4.013837 3.965614 4.394192 2.525328 13 H 2.171519 3.979458 2.831368 3.928920 3.115048 14 H 1.106990 2.538630 3.114907 2.496686 2.831160 15 H 1.102356 3.758024 2.524366 2.578432 3.965145 16 H 3.238162 3.087733 2.529183 3.736177 3.131770 11 12 13 14 15 11 H 0.000000 12 H 2.577859 0.000000 13 H 2.497444 1.771189 0.000000 14 H 3.929188 2.472534 3.071928 0.000000 15 H 4.394132 2.544442 2.471807 1.771284 0.000000 16 H 2.550695 3.757875 2.537675 3.980950 4.014032 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 -1.531079 -0.167074 -0.226953 2 6 0 -0.596526 -1.196068 0.322634 3 6 0 0.598068 -1.195761 -0.323042 4 6 0 1.531089 -0.165621 0.227527 5 6 0 0.748218 1.116864 -0.208953 6 6 0 -0.749410 1.116412 0.208716 7 1 0 -0.618858 -1.327986 1.413808 8 1 0 -1.650451 -0.218901 -1.327179 9 1 0 -2.550448 -0.189338 0.199865 10 1 0 1.649026 -0.217484 1.327897 11 1 0 2.551001 -0.186577 -0.198025 12 1 0 1.255667 2.006662 0.198419 13 1 0 0.798779 1.201549 -1.311600 14 1 0 -0.800482 1.202058 1.311205 15 1 0 -1.257405 2.005324 -0.199898 16 1 0 0.621007 -1.327817 -1.414059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2891900 4.2784310 2.7816869 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 148.0672754754 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.000026 -0.008521 0.000776 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) = 0.808763667638E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-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 0.001536473 -0.008448972 -0.011327481 2 6 0.003371533 -0.006039514 0.020615223 3 6 -0.011389191 0.009162109 -0.016039494 4 6 0.013694830 0.002460796 0.002692508 5 6 -0.005195163 -0.000453949 0.001852812 6 6 -0.003045579 0.003706567 0.002760086 7 1 -0.001156319 -0.002256466 -0.006561433 8 1 -0.000232051 -0.000470286 0.002287216 9 1 0.001233023 0.002364745 0.000878086 10 1 -0.001578050 0.001204484 -0.001247135 11 1 -0.001485726 -0.002281426 -0.000759256 12 1 0.000082584 -0.001118935 0.000537604 13 1 -0.000423598 0.001307703 0.000751863 14 1 -0.001413184 -0.000571590 0.000298800 15 1 0.000200043 0.000983758 -0.000683128 16 1 0.005800377 0.000450977 0.003943728 ------------------------------------------------------------------- Cartesian Forces: Max 0.020615223 RMS 0.005667107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010064201 RMS 0.002126823 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= 6.47D-01 DXNew= 8.4853D-01 1.9419D+00 Trust test= 9.07D-01 RLast= 6.47D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. DSYEVD-2 returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 19136279 trying DSYEV. Eigenvalues --- 0.00745 0.00802 0.00861 0.01524 0.02743 Eigenvalues --- 0.02799 0.04015 0.04942 0.04962 0.05409 Eigenvalues --- 0.05544 0.06432 0.06437 0.06780 0.06824 Eigenvalues --- 0.07470 0.07630 0.08649 0.08651 0.09489 Eigenvalues --- 0.12205 0.12525 0.13069 0.14687 0.17139 Eigenvalues --- 0.21959 0.28337 0.29138 0.29522 0.30317 Eigenvalues --- 0.30836 0.31216 0.31379 0.31384 0.31385 Eigenvalues --- 0.31390 0.31422 0.31456 0.31466 0.31471 Eigenvalues --- 0.31748 0.39688 RFO step: Lambda=-3.50522967D-03 EMin= 7.45127370D-03 Quartic linear search produced a step of 0.22582. Iteration 1 RMS(Cart)= 0.03795811 RMS(Int)= 0.00183921 Iteration 2 RMS(Cart)= 0.00159728 RMS(Int)= 0.00127228 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00127228 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00127228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82466 0.00194 0.00039 0.00201 0.00293 2.82759 R2 2.95677 0.00639 0.01111 0.02183 0.03255 2.98932 R3 2.09362 -0.00212 -0.00382 -0.00553 -0.00935 2.08427 R4 2.08880 -0.00259 -0.00406 -0.00712 -0.01118 2.07762 R5 2.56610 0.01006 -0.02361 0.05184 0.02820 2.59430 R6 2.07746 -0.00433 -0.00331 -0.01417 -0.01748 2.05998 R7 2.82503 0.00188 0.00038 0.00180 0.00272 2.82774 R8 2.07722 -0.00432 -0.00332 -0.01410 -0.01742 2.05980 R9 2.95678 0.00636 0.01112 0.02173 0.03246 2.98924 R10 2.09360 -0.00211 -0.00380 -0.00551 -0.00931 2.08430 R11 2.08877 -0.00260 -0.00405 -0.00718 -0.01123 2.07754 R12 2.93810 0.00134 0.00726 0.00624 0.01328 2.95138 R13 2.08316 -0.00011 -0.00504 0.00301 -0.00203 2.08113 R14 2.09202 0.00023 -0.00384 0.00353 -0.00031 2.09171 R15 2.09191 0.00024 -0.00384 0.00356 -0.00027 2.09163 R16 2.08315 -0.00010 -0.00504 0.00306 -0.00198 2.08117 A1 1.72134 -0.00095 -0.02993 0.01334 -0.01828 1.70306 A2 1.98264 0.00085 0.01131 -0.00385 0.00763 1.99027 A3 2.00507 0.00006 0.01431 -0.00617 0.00793 2.01300 A4 1.94842 -0.00068 0.00254 -0.00984 -0.00668 1.94175 A5 1.94951 0.00041 0.00350 -0.00086 0.00383 1.95334 A6 1.85788 0.00023 -0.00179 0.00662 0.00393 1.86181 A7 1.95524 -0.00193 -0.00268 -0.01275 -0.01912 1.93612 A8 2.02067 0.00072 0.00962 0.01834 0.02317 2.04384 A9 2.08272 0.00355 0.02851 0.04335 0.06881 2.15153 A10 1.95421 -0.00189 -0.00251 -0.01240 -0.01863 1.93558 A11 2.08320 0.00354 0.02846 0.04329 0.06868 2.15188 A12 2.02117 0.00070 0.00963 0.01815 0.02295 2.04412 A13 1.72116 -0.00094 -0.02986 0.01346 -0.01808 1.70308 A14 1.98228 0.00084 0.01124 -0.00367 0.00774 1.99002 A15 2.00538 0.00006 0.01435 -0.00635 0.00778 2.01316 A16 1.94841 -0.00068 0.00249 -0.00982 -0.00671 1.94170 A17 1.94961 0.00040 0.00353 -0.00094 0.00379 1.95340 A18 1.85800 0.00022 -0.00182 0.00657 0.00385 1.86185 A19 1.98972 0.00081 0.00894 0.01418 0.02135 2.01107 A20 1.90519 0.00091 -0.00084 0.00288 0.00313 1.90831 A21 1.89410 -0.00126 -0.00300 -0.00773 -0.01081 1.88329 A22 1.92236 -0.00102 -0.00109 -0.00928 -0.01027 1.91210 A23 1.88765 0.00049 -0.00289 0.00147 -0.00059 1.88707 A24 1.86012 0.00001 -0.00173 -0.00264 -0.00470 1.85542 A25 1.98958 0.00081 0.00907 0.01416 0.02146 2.01104 A26 1.89413 -0.00126 -0.00305 -0.00769 -0.01082 1.88331 A27 1.90502 0.00091 -0.00089 0.00302 0.00322 1.90824 A28 1.88805 0.00049 -0.00289 0.00127 -0.00079 1.88726 A29 1.92205 -0.00102 -0.00114 -0.00913 -0.01017 1.91188 A30 1.86034 0.00000 -0.00173 -0.00274 -0.00480 1.85555 D1 -1.16295 -0.00152 -0.02610 0.00150 -0.02384 -1.18679 D2 1.30600 0.00287 0.02437 0.08084 0.10475 1.41075 D3 0.90079 -0.00251 -0.03536 -0.00383 -0.03909 0.86170 D4 -2.91344 0.00188 0.01510 0.07551 0.08950 -2.82394 D5 3.04585 -0.00144 -0.01892 -0.00302 -0.02049 3.02536 D6 -0.76839 0.00294 0.03154 0.07633 0.10810 -0.66028 D7 0.89605 0.00004 -0.00925 -0.03491 -0.04381 0.85224 D8 -1.20910 -0.00021 -0.00936 -0.04027 -0.04898 -1.25808 D9 3.05311 -0.00002 -0.00509 -0.03444 -0.03912 3.01399 D10 -1.19343 -0.00015 -0.00647 -0.03379 -0.04021 -1.23363 D11 2.98461 -0.00040 -0.00658 -0.03915 -0.04538 2.93923 D12 0.96364 -0.00021 -0.00231 -0.03332 -0.03552 0.92812 D13 3.01181 -0.00025 -0.00820 -0.03496 -0.04325 2.96856 D14 0.90665 -0.00050 -0.00830 -0.04032 -0.04842 0.85823 D15 -1.11432 -0.00031 -0.00404 -0.03449 -0.03856 -1.15288 D16 1.46704 0.00456 0.06873 0.01789 0.08911 1.55615 D17 -0.97551 0.00131 0.02666 -0.05284 -0.02647 -1.00197 D18 -0.97541 0.00132 0.02677 -0.05283 -0.02633 -1.00174 D19 2.86523 -0.00194 -0.01529 -0.12356 -0.14191 2.72332 D20 -1.16332 -0.00153 -0.02598 0.00168 -0.02355 -1.18687 D21 0.90016 -0.00252 -0.03529 -0.00350 -0.03868 0.86148 D22 3.04534 -0.00145 -0.01891 -0.00275 -0.02021 3.02513 D23 1.30575 0.00286 0.02457 0.08108 0.10519 1.41093 D24 -2.91396 0.00188 0.01527 0.07591 0.09006 -2.82390 D25 -0.76878 0.00294 0.03164 0.07665 0.10853 -0.66025 D26 0.89727 0.00002 -0.00951 -0.03534 -0.04450 0.85277 D27 3.05497 -0.00004 -0.00535 -0.03513 -0.04008 3.01489 D28 -1.20744 -0.00023 -0.00957 -0.04095 -0.04986 -1.25730 D29 -1.19169 -0.00017 -0.00668 -0.03450 -0.04112 -1.23281 D30 0.96600 -0.00023 -0.00252 -0.03429 -0.03669 0.92931 D31 2.98678 -0.00042 -0.00673 -0.04010 -0.04648 2.94030 D32 3.01333 -0.00026 -0.00836 -0.03556 -0.04401 2.96932 D33 -1.11216 -0.00032 -0.00420 -0.03536 -0.03959 -1.15175 D34 0.90862 -0.00052 -0.00841 -0.04117 -0.04937 0.85924 D35 -0.91315 0.00217 0.00802 0.07087 0.08005 -0.83310 D36 1.19540 0.00145 0.00800 0.07117 0.07967 1.27507 D37 -3.06097 0.00117 0.00360 0.06364 0.06804 -2.99293 D38 -3.06153 0.00117 0.00360 0.06390 0.06830 -2.99323 D39 -0.95298 0.00045 0.00358 0.06420 0.06792 -0.88506 D40 1.07384 0.00017 -0.00082 0.05667 0.05629 1.13013 D41 1.19516 0.00144 0.00798 0.07128 0.07975 1.27491 D42 -2.97948 0.00072 0.00796 0.07158 0.07938 -2.90010 D43 -0.95266 0.00044 0.00356 0.06404 0.06774 -0.88492 Item Value Threshold Converged? Maximum Force 0.010064 0.000450 NO RMS Force 0.002127 0.000300 NO Maximum Displacement 0.137354 0.001800 NO RMS Displacement 0.037854 0.001200 NO Predicted change in Energy=-3.043121D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.852720 -1.894642 -0.073095 2 6 0 -0.400453 -1.680529 0.216686 3 6 0 -0.035861 -0.381670 -0.037747 4 6 0 -0.227181 0.473829 1.174961 5 6 0 -1.807674 0.424608 1.217785 6 6 0 -2.432734 -1.001525 1.096638 7 1 0 0.040931 -2.280667 1.012503 8 1 0 -2.174025 -1.519742 -1.059354 9 1 0 -2.197709 -2.936241 -0.003864 10 1 0 0.210990 0.052502 2.095295 11 1 0 0.149219 1.503182 1.088902 12 1 0 -2.162572 0.905250 2.142914 13 1 0 -2.190095 1.040306 0.381203 14 1 0 -2.259627 -1.535656 2.050494 15 1 0 -3.524912 -0.916661 0.983370 16 1 0 -0.164688 0.096719 -1.008648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496294 0.000000 3 C 2.364595 1.372843 0.000000 4 C 3.132040 2.364228 1.496377 0.000000 5 C 2.654679 2.722880 2.316413 1.581839 0.000000 6 C 1.581881 2.316361 2.723243 2.654669 1.561804 7 H 2.216631 1.090096 2.171431 2.772278 3.282986 8 H 1.102948 2.190819 2.628809 3.571651 3.016632 9 H 1.099427 2.203539 3.346725 4.111105 3.597201 10 H 3.571020 2.628009 2.190733 1.102962 2.232373 11 H 4.111351 3.346479 2.203693 1.099387 2.238161 12 H 3.584145 3.674462 3.306712 2.206534 1.101287 13 H 2.989001 3.260802 2.615007 2.191798 1.106888 14 H 2.191820 2.615410 3.261529 2.989218 2.177223 15 H 2.206534 3.306591 3.674558 3.584020 2.191543 16 H 2.773126 2.171553 1.090001 2.216815 2.786381 6 7 8 9 10 6 C 0.000000 7 H 2.786091 0.000000 8 H 2.232438 3.126920 0.000000 9 H 2.238184 2.544462 1.766661 0.000000 10 H 3.016217 2.577797 4.255826 4.375030 0.000000 11 H 3.597236 3.786170 4.376133 5.139133 1.766668 12 H 2.191682 4.035260 4.016869 4.400789 2.522547 13 H 2.177108 4.050294 2.937568 3.995155 3.111122 14 H 1.106844 2.631546 3.111067 2.487139 2.937380 15 H 1.101310 3.817931 2.522167 2.610517 4.016543 16 H 3.283657 3.127187 2.579331 3.787032 3.126908 11 12 13 14 15 11 H 0.000000 12 H 2.610143 0.000000 13 H 2.487465 1.767095 0.000000 14 H 3.995214 2.444582 3.070334 0.000000 15 H 4.400684 2.553404 2.444190 1.767160 0.000000 16 H 2.544876 3.818063 2.631409 4.051144 4.035614 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 -1.550053 -0.184008 -0.223054 2 6 0 -0.590496 -1.179271 0.349310 3 6 0 0.591194 -1.179192 -0.349479 4 6 0 1.550019 -0.183336 0.223294 5 6 0 0.759048 1.125085 -0.182433 6 6 0 -0.759567 1.124868 0.182314 7 1 0 -0.651459 -1.368298 1.421160 8 1 0 -1.671644 -0.254993 -1.316978 9 1 0 -2.561012 -0.203127 0.208612 10 1 0 1.670897 -0.254333 1.317311 11 1 0 2.561231 -0.201891 -0.207705 12 1 0 1.247060 2.001769 0.271551 13 1 0 0.849878 1.251572 -1.278312 14 1 0 -0.850659 1.251794 1.278077 15 1 0 -1.247758 2.001166 -0.272281 16 1 0 0.652600 -1.368540 -1.421150 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2808286 4.2044521 2.7487163 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 147.6091783180 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000018 0.001575 0.000138 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) = 0.782486247290E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-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 0.002661626 0.001023494 -0.001118710 2 6 0.002885470 0.006604487 0.001407705 3 6 -0.003569449 -0.006349893 -0.000986110 4 6 0.001284693 -0.002584651 -0.001104997 5 6 -0.001049750 -0.001734864 -0.000503387 6 6 0.000915812 0.001795764 0.000545166 7 1 -0.001536639 0.002832959 -0.002466147 8 1 -0.000465902 0.000392504 0.000638482 9 1 0.000427126 0.000720784 0.001621209 10 1 -0.000863639 0.000143258 0.000118731 11 1 -0.001463626 -0.000304494 -0.001048254 12 1 0.001102082 -0.001196327 0.000781580 13 1 0.000081210 0.000426907 0.000618543 14 1 -0.000665479 -0.000193899 -0.000277460 15 1 0.000443162 0.000578984 -0.001636809 16 1 -0.000186697 -0.002155013 0.003410458 ------------------------------------------------------------------- Cartesian Forces: Max 0.006604487 RMS 0.001959065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010083845 RMS 0.001463583 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=-3.04D-03 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 4.41D-01 DXNew= 1.4270D+00 1.3238D+00 Trust test= 8.64D-01 RLast= 4.41D-01 DXMaxT set to 1.32D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00599 0.00782 0.01007 0.01299 0.02648 Eigenvalues --- 0.02767 0.03989 0.04625 0.04924 0.05390 Eigenvalues --- 0.05569 0.06356 0.06384 0.06777 0.06825 Eigenvalues --- 0.07376 0.07756 0.08856 0.08860 0.09820 Eigenvalues --- 0.12286 0.12998 0.13548 0.14694 0.17434 Eigenvalues --- 0.21910 0.27652 0.28993 0.29552 0.30835 Eigenvalues --- 0.31032 0.31109 0.31375 0.31383 0.31385 Eigenvalues --- 0.31390 0.31415 0.31456 0.31466 0.31471 Eigenvalues --- 0.31771 0.47096 RFO step: Lambda=-1.47876330D-03 EMin= 5.98785693D-03 Quartic linear search produced a step of 0.05257. Iteration 1 RMS(Cart)= 0.03834921 RMS(Int)= 0.00081385 Iteration 2 RMS(Cart)= 0.00092800 RMS(Int)= 0.00025506 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00025506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82759 -0.00188 0.00015 -0.00569 -0.00549 2.82209 R2 2.98932 -0.00161 0.00171 0.00429 0.00597 2.99529 R3 2.08427 -0.00030 -0.00049 -0.00361 -0.00410 2.08017 R4 2.07762 -0.00071 -0.00059 -0.00538 -0.00596 2.07165 R5 2.59430 -0.01008 0.00148 -0.02858 -0.02704 2.56726 R6 2.05998 -0.00398 -0.00092 -0.01703 -0.01795 2.04204 R7 2.82774 -0.00189 0.00014 -0.00578 -0.00560 2.82214 R8 2.05980 -0.00396 -0.00092 -0.01694 -0.01786 2.04194 R9 2.98924 -0.00160 0.00171 0.00430 0.00598 2.99522 R10 2.08430 -0.00030 -0.00049 -0.00358 -0.00407 2.08022 R11 2.07754 -0.00070 -0.00059 -0.00535 -0.00594 2.07160 R12 2.95138 -0.00437 0.00070 -0.00774 -0.00710 2.94428 R13 2.08113 -0.00022 -0.00011 -0.00164 -0.00174 2.07939 R14 2.09171 -0.00026 -0.00002 -0.00121 -0.00122 2.09049 R15 2.09163 -0.00025 -0.00001 -0.00117 -0.00119 2.09045 R16 2.08117 -0.00023 -0.00010 -0.00164 -0.00175 2.07943 A1 1.70306 0.00068 -0.00096 0.00049 -0.00109 1.70196 A2 1.99027 -0.00020 0.00040 0.00627 0.00674 1.99701 A3 2.01300 0.00013 0.00042 0.00149 0.00210 2.01510 A4 1.94175 0.00004 -0.00035 -0.00462 -0.00493 1.93681 A5 1.95334 -0.00154 0.00020 -0.01414 -0.01362 1.93971 A6 1.86181 0.00075 0.00021 0.00838 0.00840 1.87022 A7 1.93612 -0.00026 -0.00101 -0.01665 -0.01835 1.91777 A8 2.04384 0.00051 0.00122 0.00466 0.00597 2.04981 A9 2.15153 -0.00014 0.00362 0.01126 0.01498 2.16651 A10 1.93558 -0.00024 -0.00098 -0.01632 -0.01801 1.91758 A11 2.15188 -0.00015 0.00361 0.01107 0.01478 2.16666 A12 2.04412 0.00050 0.00121 0.00448 0.00578 2.04990 A13 1.70308 0.00067 -0.00095 0.00056 -0.00102 1.70206 A14 1.99002 -0.00019 0.00041 0.00643 0.00690 1.99693 A15 2.01316 0.00013 0.00041 0.00135 0.00196 2.01512 A16 1.94170 0.00005 -0.00035 -0.00460 -0.00491 1.93678 A17 1.95340 -0.00154 0.00020 -0.01417 -0.01365 1.93974 A18 1.86185 0.00075 0.00020 0.00832 0.00834 1.87020 A19 2.01107 -0.00089 0.00112 0.01085 0.01102 2.02209 A20 1.90831 0.00016 0.00016 -0.00503 -0.00457 1.90375 A21 1.88329 -0.00014 -0.00057 -0.00622 -0.00652 1.87676 A22 1.91210 0.00039 -0.00054 -0.00677 -0.00693 1.90517 A23 1.88707 0.00038 -0.00003 0.00269 0.00288 1.88995 A24 1.85542 0.00017 -0.00025 0.00424 0.00384 1.85926 A25 2.01104 -0.00089 0.00113 0.01088 0.01106 2.02210 A26 1.88331 -0.00013 -0.00057 -0.00624 -0.00655 1.87676 A27 1.90824 0.00016 0.00017 -0.00498 -0.00452 1.90372 A28 1.88726 0.00038 -0.00004 0.00255 0.00273 1.88999 A29 1.91188 0.00039 -0.00053 -0.00662 -0.00677 1.90511 A30 1.85555 0.00017 -0.00025 0.00417 0.00376 1.85931 D1 -1.18679 -0.00109 -0.00125 -0.01668 -0.01755 -1.20435 D2 1.41075 -0.00097 0.00551 -0.01440 -0.00878 1.40197 D3 0.86170 -0.00073 -0.00206 -0.01936 -0.02134 0.84036 D4 -2.82394 -0.00062 0.00470 -0.01709 -0.01257 -2.83651 D5 3.02536 0.00026 -0.00108 -0.00090 -0.00168 3.02368 D6 -0.66028 0.00038 0.00568 0.00137 0.00709 -0.65319 D7 0.85224 -0.00044 -0.00230 -0.04203 -0.04456 0.80768 D8 -1.25808 -0.00024 -0.00257 -0.04785 -0.05048 -1.30856 D9 3.01399 -0.00045 -0.00206 -0.04679 -0.04907 2.96492 D10 -1.23363 -0.00058 -0.00211 -0.04769 -0.04981 -1.28344 D11 2.93923 -0.00038 -0.00239 -0.05350 -0.05572 2.88351 D12 0.92812 -0.00059 -0.00187 -0.05245 -0.05431 0.87381 D13 2.96856 -0.00053 -0.00227 -0.04570 -0.04810 2.92045 D14 0.85823 -0.00033 -0.00255 -0.05152 -0.05402 0.80422 D15 -1.15288 -0.00054 -0.00203 -0.05047 -0.05261 -1.20549 D16 1.55615 0.00056 0.00468 0.05242 0.05685 1.61300 D17 -1.00197 0.00020 -0.00139 0.05336 0.05189 -0.95009 D18 -1.00174 0.00021 -0.00138 0.05324 0.05178 -0.94997 D19 2.72332 -0.00015 -0.00746 0.05418 0.04681 2.77013 D20 -1.18687 -0.00110 -0.00124 -0.01651 -0.01737 -1.20424 D21 0.86148 -0.00073 -0.00203 -0.01908 -0.02103 0.84045 D22 3.02513 0.00026 -0.00106 -0.00068 -0.00144 3.02369 D23 1.41093 -0.00098 0.00553 -0.01436 -0.00872 1.40222 D24 -2.82390 -0.00062 0.00473 -0.01693 -0.01238 -2.83628 D25 -0.66025 0.00038 0.00571 0.00147 0.00721 -0.65305 D26 0.85277 -0.00044 -0.00234 -0.04245 -0.04502 0.80775 D27 3.01489 -0.00045 -0.00211 -0.04747 -0.04980 2.96509 D28 -1.25730 -0.00024 -0.00262 -0.04845 -0.05113 -1.30843 D29 -1.23281 -0.00059 -0.00216 -0.04833 -0.05050 -1.28331 D30 0.92931 -0.00060 -0.00193 -0.05335 -0.05527 0.87404 D31 2.94030 -0.00039 -0.00244 -0.05432 -0.05660 2.88370 D32 2.96932 -0.00054 -0.00231 -0.04626 -0.04870 2.92061 D33 -1.15175 -0.00055 -0.00208 -0.05128 -0.05348 -1.20523 D34 0.85924 -0.00034 -0.00260 -0.05226 -0.05481 0.80443 D35 -0.83310 0.00077 0.00421 0.07601 0.08021 -0.75289 D36 1.27507 0.00029 0.00419 0.07706 0.08117 1.35624 D37 -2.99293 0.00090 0.00358 0.07989 0.08352 -2.90942 D38 -2.99323 0.00090 0.00359 0.08009 0.08373 -2.90949 D39 -0.88506 0.00042 0.00357 0.08114 0.08470 -0.80036 D40 1.13013 0.00103 0.00296 0.08397 0.08704 1.21717 D41 1.27491 0.00028 0.00419 0.07718 0.08129 1.35621 D42 -2.90010 -0.00020 0.00417 0.07823 0.08226 -2.81784 D43 -0.88492 0.00042 0.00356 0.08106 0.08460 -0.80031 Item Value Threshold Converged? Maximum Force 0.010084 0.000450 NO RMS Force 0.001464 0.000300 NO Maximum Displacement 0.139073 0.001800 NO RMS Displacement 0.038382 0.001200 NO Predicted change in Energy=-8.311092D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.834004 -1.900837 -0.073069 2 6 0 -0.391774 -1.670809 0.238801 3 6 0 -0.054788 -0.387680 -0.053837 4 6 0 -0.217177 0.468897 1.158678 5 6 0 -1.799269 0.416633 1.239228 6 6 0 -2.441794 -0.993285 1.075536 7 1 0 0.039841 -2.241426 1.048616 8 1 0 -2.147711 -1.542829 -1.065608 9 1 0 -2.176554 -2.938075 0.019696 10 1 0 0.237645 0.055624 2.071979 11 1 0 0.139692 1.500532 1.058063 12 1 0 -2.125320 0.853289 2.195170 13 1 0 -2.195383 1.073275 0.441931 14 1 0 -2.325191 -1.540798 2.029657 15 1 0 -3.523707 -0.879988 0.909776 16 1 0 -0.213618 0.076540 -1.016574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493387 0.000000 3 C 2.335728 1.358535 0.000000 4 C 3.122014 2.335595 1.493414 0.000000 5 C 2.663456 2.709117 2.315632 1.585004 0.000000 6 C 1.585040 2.315545 2.709251 2.663421 1.558045 7 H 2.210310 1.080599 2.158873 2.724707 3.237892 8 H 1.100779 2.191159 2.595839 3.566715 3.045188 9 H 1.096271 2.199866 3.318406 4.091931 3.589383 10 H 3.566609 2.595627 2.191147 1.100807 2.229983 11 H 4.091974 3.318291 2.199884 1.096243 2.228728 12 H 3.579801 3.633680 3.299263 2.205240 1.100364 13 H 3.039928 3.290025 2.638621 2.189132 1.106240 14 H 2.189143 2.638592 3.290191 3.039935 2.175525 15 H 2.205269 3.299184 3.633775 3.579747 2.182533 16 H 2.725046 2.158920 1.080551 2.210357 2.778236 6 7 8 9 10 6 C 0.000000 7 H 2.777966 0.000000 8 H 2.230018 3.121436 0.000000 9 H 2.228757 2.540945 1.767888 0.000000 10 H 3.045078 2.522467 4.253166 4.359181 0.000000 11 H 3.589359 3.743303 4.359385 5.113163 1.767875 12 H 2.182560 3.947122 4.046548 4.371470 2.497008 13 H 2.175510 4.043703 3.019759 4.033555 3.100370 14 H 1.106216 2.654561 3.100349 2.452431 3.019682 15 H 1.100386 3.817285 2.496971 2.615872 4.046462 16 H 3.238243 3.114838 2.522990 3.743645 3.121415 11 12 13 14 15 11 H 0.000000 12 H 2.615763 0.000000 13 H 2.452497 1.768374 0.000000 14 H 4.033526 2.408110 3.061225 0.000000 15 H 4.371425 2.571375 2.408020 1.768402 0.000000 16 H 2.541004 3.817492 2.654828 4.044014 3.947463 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 -1.546626 -0.198853 -0.211467 2 6 0 -0.571404 -1.170641 0.367129 3 6 0 0.571616 -1.170679 -0.367121 4 6 0 1.546605 -0.198624 0.211490 5 6 0 0.762364 1.127759 -0.159878 6 6 0 -0.762525 1.127673 0.159834 7 1 0 -0.606411 -1.335657 1.434481 8 1 0 -1.682655 -0.284380 -1.300456 9 1 0 -2.545212 -0.207553 0.240816 10 1 0 1.682508 -0.284112 1.300525 11 1 0 2.545235 -0.207187 -0.240632 12 1 0 1.237675 1.980626 0.347565 13 1 0 0.889340 1.297008 -1.245695 14 1 0 -0.889568 1.296993 1.245607 15 1 0 -1.237907 1.980443 -0.347755 16 1 0 0.606812 -1.335992 -1.434371 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2992068 4.2342972 2.7647911 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 147.8753334547 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000014 -0.001674 0.000075 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) = 0.775636613346E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-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 -0.001506208 0.000260147 0.001841144 2 6 -0.001955122 -0.005746718 -0.002832597 3 6 0.004505615 0.004744442 0.001416566 4 6 -0.002076201 0.001130599 0.000190040 5 6 0.000085842 0.000121742 -0.000623520 6 6 0.000429387 -0.000323948 0.000307511 7 1 0.000875377 -0.000494139 0.000523356 8 1 -0.000454369 0.000166678 -0.000540651 9 1 -0.000027213 -0.001134687 0.000739743 10 1 0.000156921 -0.000044837 0.000700808 11 1 0.000031541 0.001145785 -0.000744442 12 1 0.000849001 -0.000368570 0.001076252 13 1 -0.000173977 0.000417604 0.000417818 14 1 -0.000605116 -0.000115940 0.000027021 15 1 -0.000310019 0.000156133 -0.001370467 16 1 0.000174542 0.000085709 -0.001128583 ------------------------------------------------------------------- Cartesian Forces: Max 0.005746718 RMS 0.001540770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006239531 RMS 0.000894301 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= -6.85D-04 DEPred=-8.31D-04 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 3.56D-01 DXNew= 2.2263D+00 1.0684D+00 Trust test= 8.24D-01 RLast= 3.56D-01 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00413 0.00777 0.01151 0.01296 0.02607 Eigenvalues --- 0.02770 0.04079 0.04915 0.05306 0.05386 Eigenvalues --- 0.05614 0.06425 0.06538 0.06769 0.06838 Eigenvalues --- 0.07291 0.07660 0.08932 0.08949 0.09885 Eigenvalues --- 0.12317 0.13080 0.13525 0.14698 0.17561 Eigenvalues --- 0.21916 0.28167 0.29168 0.29552 0.30664 Eigenvalues --- 0.30835 0.31028 0.31383 0.31385 0.31390 Eigenvalues --- 0.31403 0.31412 0.31466 0.31471 0.31517 Eigenvalues --- 0.32022 0.58656 RFO step: Lambda=-6.10821532D-04 EMin= 4.13223131D-03 Quartic linear search produced a step of -0.07521. Iteration 1 RMS(Cart)= 0.02374162 RMS(Int)= 0.00033255 Iteration 2 RMS(Cart)= 0.00036841 RMS(Int)= 0.00005667 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82209 0.00150 0.00041 0.00106 0.00149 2.82359 R2 2.99529 -0.00009 -0.00045 -0.00285 -0.00332 2.99197 R3 2.08017 0.00067 0.00031 0.00164 0.00195 2.08212 R4 2.07165 0.00114 0.00045 0.00238 0.00283 2.07448 R5 2.56726 0.00624 0.00203 0.00338 0.00545 2.57271 R6 2.04204 0.00100 0.00135 -0.00297 -0.00162 2.04042 R7 2.82214 0.00150 0.00042 0.00103 0.00148 2.82362 R8 2.04194 0.00102 0.00134 -0.00290 -0.00155 2.04039 R9 2.99522 -0.00008 -0.00045 -0.00281 -0.00328 2.99194 R10 2.08022 0.00066 0.00031 0.00162 0.00193 2.08215 R11 2.07160 0.00116 0.00045 0.00243 0.00288 2.07448 R12 2.94428 0.00134 0.00053 -0.00219 -0.00170 2.94258 R13 2.07939 0.00054 0.00013 0.00148 0.00161 2.08100 R14 2.09049 0.00001 0.00009 -0.00014 -0.00005 2.09044 R15 2.09045 0.00002 0.00009 -0.00011 -0.00002 2.09043 R16 2.07943 0.00053 0.00013 0.00145 0.00158 2.08100 A1 1.70196 0.00035 0.00008 0.01308 0.01304 1.71501 A2 1.99701 0.00006 -0.00051 0.00073 0.00026 1.99728 A3 2.01510 -0.00026 -0.00016 -0.00495 -0.00502 2.01008 A4 1.93681 -0.00066 0.00037 -0.00588 -0.00552 1.93129 A5 1.93971 0.00023 0.00102 -0.00858 -0.00748 1.93223 A6 1.87022 0.00024 -0.00063 0.00483 0.00416 1.87438 A7 1.91777 0.00012 0.00138 0.00535 0.00665 1.92442 A8 2.04981 -0.00016 -0.00045 0.00279 0.00237 2.05219 A9 2.16651 -0.00053 -0.00113 -0.00576 -0.00687 2.15964 A10 1.91758 0.00013 0.00135 0.00554 0.00681 1.92438 A11 2.16666 -0.00054 -0.00111 -0.00585 -0.00696 2.15971 A12 2.04990 -0.00016 -0.00044 0.00272 0.00232 2.05223 A13 1.70206 0.00034 0.00008 0.01305 0.01300 1.71506 A14 1.99693 0.00006 -0.00052 0.00086 0.00038 1.99730 A15 2.01512 -0.00026 -0.00015 -0.00503 -0.00510 2.01002 A16 1.93678 -0.00065 0.00037 -0.00584 -0.00548 1.93130 A17 1.93974 0.00023 0.00103 -0.00861 -0.00751 1.93223 A18 1.87020 0.00024 -0.00063 0.00482 0.00415 1.87435 A19 2.02209 0.00078 -0.00083 0.01037 0.00929 2.03139 A20 1.90375 -0.00065 0.00034 -0.01197 -0.01154 1.89221 A21 1.87676 -0.00030 0.00049 -0.00100 -0.00050 1.87626 A22 1.90517 -0.00008 0.00052 -0.00472 -0.00409 1.90108 A23 1.88995 -0.00005 -0.00022 0.00398 0.00379 1.89373 A24 1.85926 0.00026 -0.00029 0.00319 0.00286 1.86212 A25 2.02210 0.00078 -0.00083 0.01036 0.00928 2.03138 A26 1.87676 -0.00030 0.00049 -0.00101 -0.00050 1.87626 A27 1.90372 -0.00065 0.00034 -0.01195 -0.01152 1.89220 A28 1.88999 -0.00004 -0.00021 0.00391 0.00373 1.89372 A29 1.90511 -0.00008 0.00051 -0.00462 -0.00400 1.90111 A30 1.85931 0.00026 -0.00028 0.00314 0.00281 1.86212 D1 -1.20435 0.00135 0.00132 0.01759 0.01895 -1.18539 D2 1.40197 0.00026 0.00066 0.01953 0.02021 1.42218 D3 0.84036 0.00080 0.00160 0.01859 0.02021 0.86057 D4 -2.83651 -0.00028 0.00095 0.02053 0.02147 -2.81504 D5 3.02368 0.00097 0.00013 0.02172 0.02189 3.04557 D6 -0.65319 -0.00012 -0.00053 0.02366 0.02315 -0.63005 D7 0.80768 -0.00005 0.00335 -0.03406 -0.03073 0.77694 D8 -1.30856 -0.00029 0.00380 -0.04523 -0.04144 -1.35000 D9 2.96492 -0.00011 0.00369 -0.04228 -0.03863 2.92629 D10 -1.28344 -0.00005 0.00375 -0.03947 -0.03570 -1.31914 D11 2.88351 -0.00029 0.00419 -0.05065 -0.04641 2.83710 D12 0.87381 -0.00011 0.00409 -0.04769 -0.04360 0.83020 D13 2.92045 -0.00008 0.00362 -0.03607 -0.03248 2.88797 D14 0.80422 -0.00031 0.00406 -0.04725 -0.04319 0.76103 D15 -1.20549 -0.00013 0.00396 -0.04429 -0.04038 -1.24587 D16 1.61300 -0.00201 -0.00428 -0.01543 -0.01978 1.59322 D17 -0.95009 -0.00100 -0.00390 -0.02108 -0.02500 -0.97508 D18 -0.94997 -0.00100 -0.00389 -0.02106 -0.02497 -0.97494 D19 2.77013 0.00002 -0.00352 -0.02672 -0.03019 2.73994 D20 -1.20424 0.00134 0.00131 0.01760 0.01895 -1.18528 D21 0.84045 0.00080 0.00158 0.01869 0.02028 0.86074 D22 3.02369 0.00097 0.00011 0.02183 0.02198 3.04566 D23 1.40222 0.00026 0.00066 0.01955 0.02022 1.42244 D24 -2.83628 -0.00029 0.00093 0.02063 0.02155 -2.81473 D25 -0.65305 -0.00012 -0.00054 0.02377 0.02325 -0.62980 D26 0.80775 -0.00005 0.00339 -0.03422 -0.03086 0.77689 D27 2.96509 -0.00011 0.00375 -0.04259 -0.03889 2.92621 D28 -1.30843 -0.00029 0.00385 -0.04549 -0.04165 -1.35008 D29 -1.28331 -0.00005 0.00380 -0.03977 -0.03596 -1.31926 D30 0.87404 -0.00011 0.00416 -0.04814 -0.04398 0.83006 D31 2.88370 -0.00029 0.00426 -0.05104 -0.04674 2.83696 D32 2.92061 -0.00008 0.00366 -0.03636 -0.03273 2.88788 D33 -1.20523 -0.00014 0.00402 -0.04473 -0.04076 -1.24599 D34 0.80443 -0.00031 0.00412 -0.04764 -0.04352 0.76092 D35 -0.75289 0.00005 -0.00603 0.04936 0.04333 -0.70957 D36 1.35624 0.00016 -0.00611 0.05803 0.05191 1.40815 D37 -2.90942 0.00040 -0.00628 0.06141 0.05513 -2.85428 D38 -2.90949 0.00040 -0.00630 0.06151 0.05522 -2.85427 D39 -0.80036 0.00051 -0.00637 0.07017 0.06380 -0.73655 D40 1.21717 0.00075 -0.00655 0.07355 0.06703 1.28420 D41 1.35621 0.00016 -0.00611 0.05808 0.05196 1.40817 D42 -2.81784 0.00026 -0.00619 0.06675 0.06055 -2.75730 D43 -0.80031 0.00051 -0.00636 0.07013 0.06377 -0.73655 Item Value Threshold Converged? Maximum Force 0.006240 0.000450 NO RMS Force 0.000894 0.000300 NO Maximum Displacement 0.089028 0.001800 NO RMS Displacement 0.023703 0.001200 NO Predicted change in Energy=-3.342175D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.832536 -1.906768 -0.066090 2 6 0 -0.387042 -1.674987 0.232895 3 6 0 -0.046355 -0.388760 -0.055230 4 6 0 -0.218821 0.474935 1.151794 5 6 0 -1.797758 0.413898 1.251632 6 6 0 -2.449278 -0.988221 1.066465 7 1 0 0.055829 -2.247568 1.034057 8 1 0 -2.152684 -1.562841 -1.062688 9 1 0 -2.172302 -2.944404 0.047778 10 1 0 0.244309 0.075284 2.068209 11 1 0 0.123071 1.511728 1.036637 12 1 0 -2.100614 0.822245 2.228469 13 1 0 -2.206363 1.095291 0.481921 14 1 0 -2.371399 -1.540434 2.021812 15 1 0 -3.523699 -0.858718 0.862664 16 1 0 -0.193472 0.068385 -1.022281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494178 0.000000 3 C 2.344122 1.361419 0.000000 4 C 3.124073 2.344108 1.494196 0.000000 5 C 2.668912 2.718711 2.327995 1.583268 0.000000 6 C 1.583282 2.327940 2.718748 2.668903 1.557145 7 H 2.211875 1.079743 2.156885 2.738853 3.250619 8 H 1.101812 2.192853 2.613438 3.577191 3.064237 9 H 1.097768 2.198372 3.325894 4.089843 3.587163 10 H 3.577296 2.613509 2.192901 1.101829 2.225195 11 H 4.089807 3.325864 2.198348 1.097766 2.222845 12 H 3.575525 3.626957 3.301786 2.195678 1.101217 13 H 3.074479 3.323610 2.675177 2.187211 1.106213 14 H 2.187215 2.675071 3.323596 3.074450 2.177535 15 H 2.195683 3.301745 3.627025 3.575535 2.179385 16 H 2.738989 2.156915 1.079729 2.211906 2.804246 6 7 8 9 10 6 C 0.000000 7 H 2.804026 0.000000 8 H 2.225185 3.121334 0.000000 9 H 2.222856 2.534343 1.772636 0.000000 10 H 3.064301 2.549634 4.269841 4.363560 0.000000 11 H 3.587145 3.759898 4.363394 5.109177 1.772628 12 H 2.179359 3.937082 4.064857 4.352952 2.466231 13 H 2.177549 4.073950 3.074795 4.063099 3.092331 14 H 1.106207 2.714247 3.092326 2.430551 3.074838 15 H 1.101220 3.843344 2.466263 2.615415 4.064920 16 H 3.250836 3.107139 2.549714 3.760012 3.121351 11 12 13 14 15 11 H 0.000000 12 H 2.615459 0.000000 13 H 2.430513 1.770923 0.000000 14 H 4.063083 2.387108 3.057049 0.000000 15 H 4.352954 2.591569 2.387151 1.770919 0.000000 16 H 2.534282 3.843550 2.714570 4.074085 3.937378 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 -1.548520 -0.197748 -0.205050 2 6 0 -0.574907 -1.177692 0.364471 3 6 0 0.574957 -1.177726 -0.364415 4 6 0 1.548522 -0.197659 0.205022 5 6 0 0.764641 1.132271 -0.146481 6 6 0 -0.764701 1.132233 0.146460 7 1 0 -0.610333 -1.356667 1.428688 8 1 0 -1.698674 -0.284344 -1.293143 9 1 0 -2.540891 -0.199064 0.264302 10 1 0 1.698796 -0.284205 1.293118 11 1 0 2.540856 -0.198966 -0.264405 12 1 0 1.232743 1.966513 0.399047 13 1 0 0.915712 1.332615 -1.223861 14 1 0 -0.915766 1.332549 1.223839 15 1 0 -1.232876 1.966451 -0.399048 16 1 0 0.610481 -1.356961 -1.428571 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2700751 4.2281327 2.7455794 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 147.7059994977 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000646 0.000022 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) = 0.771569918396E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-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 0.000076073 0.000373136 0.000495013 2 6 -0.002235814 -0.002549311 -0.001562164 3 6 0.001744152 0.002746182 0.001850889 4 6 -0.000540730 -0.000193512 -0.000229720 5 6 0.000367201 0.000096794 -0.000567792 6 6 0.000513713 -0.000443187 0.000066349 7 1 0.000335425 -0.000571703 0.001343212 8 1 0.000020989 -0.000212891 -0.000283383 9 1 0.000283219 -0.000716643 0.000099285 10 1 0.000332800 0.000072545 0.000073432 11 1 0.000408027 0.000449297 -0.000486321 12 1 0.000200654 -0.000110260 0.000764818 13 1 -0.000155855 -0.000067444 0.000354758 14 1 -0.000293044 0.000240032 -0.000100383 15 1 -0.000450946 0.000211111 -0.000622700 16 1 -0.000605864 0.000675852 -0.001195292 ------------------------------------------------------------------- Cartesian Forces: Max 0.002746182 RMS 0.000880163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003245884 RMS 0.000488154 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= -4.07D-04 DEPred=-3.34D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 2.2263D+00 7.7771D-01 Trust test= 1.22D+00 RLast= 2.59D-01 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00218 0.00767 0.01276 0.01356 0.02609 Eigenvalues --- 0.02776 0.04031 0.04896 0.05277 0.05355 Eigenvalues --- 0.05611 0.06471 0.06503 0.06799 0.06900 Eigenvalues --- 0.07281 0.08132 0.09028 0.09093 0.09945 Eigenvalues --- 0.12385 0.13111 0.13596 0.14827 0.17891 Eigenvalues --- 0.21932 0.28513 0.29332 0.29555 0.30835 Eigenvalues --- 0.31027 0.31250 0.31383 0.31385 0.31390 Eigenvalues --- 0.31401 0.31466 0.31471 0.31488 0.31813 Eigenvalues --- 0.33416 0.58164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.06795842D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46804 -0.46804 Iteration 1 RMS(Cart)= 0.03913647 RMS(Int)= 0.00091046 Iteration 2 RMS(Cart)= 0.00107281 RMS(Int)= 0.00023521 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00023521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82359 -0.00060 0.00070 -0.00699 -0.00612 2.81747 R2 2.99197 0.00007 -0.00156 0.00232 0.00064 2.99261 R3 2.08212 0.00018 0.00091 0.00028 0.00119 2.08332 R4 2.07448 0.00060 0.00132 0.00195 0.00327 2.07775 R5 2.57271 0.00325 0.00255 0.00702 0.00975 2.58246 R6 2.04042 0.00144 -0.00076 0.00230 0.00154 2.04196 R7 2.82362 -0.00060 0.00069 -0.00708 -0.00622 2.81740 R8 2.04039 0.00144 -0.00073 0.00234 0.00161 2.04200 R9 2.99194 0.00007 -0.00154 0.00233 0.00067 2.99261 R10 2.08215 0.00017 0.00090 0.00024 0.00114 2.08330 R11 2.07448 0.00060 0.00135 0.00197 0.00332 2.07779 R12 2.94258 0.00073 -0.00080 0.00313 0.00211 2.94469 R13 2.08100 0.00058 0.00075 0.00281 0.00356 2.08456 R14 2.09044 -0.00023 -0.00002 -0.00137 -0.00139 2.08905 R15 2.09043 -0.00023 -0.00001 -0.00133 -0.00134 2.08909 R16 2.08100 0.00058 0.00074 0.00279 0.00353 2.08453 A1 1.71501 -0.00032 0.00610 -0.00035 0.00514 1.72014 A2 1.99728 0.00006 0.00012 -0.00001 0.00027 1.99754 A3 2.01008 -0.00019 -0.00235 -0.00570 -0.00785 2.00223 A4 1.93129 0.00006 -0.00259 0.00347 0.00099 1.93227 A5 1.93223 0.00050 -0.00350 -0.00010 -0.00334 1.92889 A6 1.87438 -0.00008 0.00195 0.00274 0.00458 1.87895 A7 1.92442 0.00021 0.00311 -0.00320 -0.00026 1.92416 A8 2.05219 -0.00004 0.00111 -0.00205 -0.00094 2.05124 A9 2.15964 -0.00029 -0.00322 -0.00246 -0.00567 2.15397 A10 1.92438 0.00022 0.00319 -0.00312 -0.00010 1.92428 A11 2.15971 -0.00029 -0.00326 -0.00258 -0.00583 2.15388 A12 2.05223 -0.00005 0.00109 -0.00216 -0.00108 2.05114 A13 1.71506 -0.00032 0.00608 -0.00037 0.00509 1.72015 A14 1.99730 0.00006 0.00018 0.00002 0.00035 1.99766 A15 2.01002 -0.00019 -0.00239 -0.00572 -0.00790 2.00212 A16 1.93130 0.00006 -0.00256 0.00349 0.00102 1.93232 A17 1.93223 0.00049 -0.00352 -0.00012 -0.00337 1.92886 A18 1.87435 -0.00008 0.00194 0.00276 0.00459 1.87893 A19 2.03139 0.00038 0.00435 0.01238 0.01568 2.04706 A20 1.89221 -0.00017 -0.00540 -0.00642 -0.01141 1.88080 A21 1.87626 -0.00007 -0.00023 -0.00221 -0.00228 1.87399 A22 1.90108 -0.00009 -0.00191 -0.00376 -0.00528 1.89580 A23 1.89373 -0.00017 0.00177 -0.00208 -0.00007 1.89367 A24 1.86212 0.00012 0.00134 0.00142 0.00259 1.86471 A25 2.03138 0.00038 0.00435 0.01240 0.01569 2.04707 A26 1.87626 -0.00007 -0.00023 -0.00221 -0.00227 1.87399 A27 1.89220 -0.00017 -0.00539 -0.00640 -0.01138 1.88082 A28 1.89372 -0.00017 0.00175 -0.00212 -0.00013 1.89359 A29 1.90111 -0.00010 -0.00187 -0.00374 -0.00522 1.89589 A30 1.86212 0.00012 0.00132 0.00140 0.00254 1.86466 D1 -1.18539 0.00049 0.00887 0.00315 0.01220 -1.17320 D2 1.42218 0.00019 0.00946 -0.01026 -0.00076 1.42142 D3 0.86057 0.00040 0.00946 0.00700 0.01648 0.87705 D4 -2.81504 0.00010 0.01005 -0.00641 0.00352 -2.81152 D5 3.04557 0.00018 0.01024 0.00581 0.01624 3.06181 D6 -0.63005 -0.00012 0.01083 -0.00760 0.00329 -0.62676 D7 0.77694 -0.00005 -0.01438 -0.03947 -0.05392 0.72302 D8 -1.35000 -0.00003 -0.01940 -0.04341 -0.06274 -1.41274 D9 2.92629 -0.00004 -0.01808 -0.04068 -0.05888 2.86741 D10 -1.31914 0.00002 -0.01671 -0.04062 -0.05729 -1.37644 D11 2.83710 0.00005 -0.02172 -0.04455 -0.06611 2.77099 D12 0.83020 0.00003 -0.02041 -0.04183 -0.06225 0.76795 D13 2.88797 -0.00024 -0.01520 -0.04620 -0.06148 2.82649 D14 0.76103 -0.00022 -0.02021 -0.05013 -0.07030 0.69073 D15 -1.24587 -0.00023 -0.01890 -0.04741 -0.06644 -1.31231 D16 1.59322 0.00009 -0.00926 0.02475 0.01528 1.60851 D17 -0.97508 0.00030 -0.01170 0.03933 0.02756 -0.94753 D18 -0.97494 0.00030 -0.01169 0.03903 0.02727 -0.94767 D19 2.73994 0.00052 -0.01413 0.05361 0.03954 2.77948 D20 -1.18528 0.00049 0.00887 0.00307 0.01211 -1.17317 D21 0.86074 0.00040 0.00949 0.00693 0.01644 0.87718 D22 3.04566 0.00018 0.01029 0.00578 0.01625 3.06191 D23 1.42244 0.00019 0.00947 -0.01063 -0.00113 1.42131 D24 -2.81473 0.00010 0.01009 -0.00677 0.00320 -2.81152 D25 -0.62980 -0.00012 0.01088 -0.00792 0.00301 -0.62679 D26 0.77689 -0.00005 -0.01444 -0.03948 -0.05399 0.72290 D27 2.92621 -0.00004 -0.01820 -0.04075 -0.05907 2.86714 D28 -1.35008 -0.00003 -0.01949 -0.04345 -0.06288 -1.41296 D29 -1.31926 0.00002 -0.01683 -0.04066 -0.05745 -1.37671 D30 0.83006 0.00003 -0.02058 -0.04193 -0.06253 0.76753 D31 2.83696 0.00005 -0.02188 -0.04463 -0.06635 2.77061 D32 2.88788 -0.00024 -0.01532 -0.04625 -0.06166 2.82622 D33 -1.24599 -0.00023 -0.01908 -0.04752 -0.06673 -1.31272 D34 0.76092 -0.00022 -0.02037 -0.05022 -0.07055 0.69037 D35 -0.70957 0.00017 0.02028 0.06283 0.08324 -0.62633 D36 1.40815 0.00020 0.02430 0.06686 0.09116 1.49931 D37 -2.85428 0.00020 0.02580 0.06536 0.09130 -2.76298 D38 -2.85427 0.00020 0.02584 0.06542 0.09140 -2.76287 D39 -0.73655 0.00023 0.02986 0.06945 0.09932 -0.63723 D40 1.28420 0.00023 0.03137 0.06795 0.09946 1.38366 D41 1.40817 0.00020 0.02432 0.06688 0.09120 1.49937 D42 -2.75730 0.00024 0.02834 0.07091 0.09913 -2.65817 D43 -0.73655 0.00023 0.02985 0.06941 0.09927 -0.63728 Item Value Threshold Converged? Maximum Force 0.003246 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.151863 0.001800 NO RMS Displacement 0.039081 0.001200 NO Predicted change in Energy=-2.061823D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.824760 -1.919555 -0.062357 2 6 0 -0.385054 -1.676753 0.239633 3 6 0 -0.049859 -0.386476 -0.060971 4 6 0 -0.212039 0.482058 1.139924 5 6 0 -1.788158 0.406630 1.274167 6 6 0 -2.459169 -0.980802 1.044043 7 1 0 0.054110 -2.230661 1.056902 8 1 0 -2.139446 -1.602178 -1.070141 9 1 0 -2.155163 -2.958754 0.078346 10 1 0 0.275730 0.097369 2.050667 11 1 0 0.113531 1.523127 1.001641 12 1 0 -2.057613 0.765404 2.281892 13 1 0 -2.215703 1.126998 0.552809 14 1 0 -2.445868 -1.539319 1.997985 15 1 0 -3.518719 -0.820660 0.782301 16 1 0 -0.220932 0.062636 -1.028796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490941 0.000000 3 C 2.345337 1.366577 0.000000 4 C 3.132745 2.345404 1.490906 0.000000 5 C 2.683053 2.716514 2.330942 1.583622 0.000000 6 C 1.583620 2.330960 2.716441 2.683047 1.558262 7 H 2.209000 1.080559 2.159043 2.727007 3.224354 8 H 1.102444 2.190653 2.619681 3.597683 3.107168 9 H 1.099499 2.191535 3.326909 4.091682 3.590333 10 H 3.597904 2.619922 2.190692 1.102432 2.226707 11 H 4.091592 3.326932 2.191444 1.099520 2.221994 12 H 3.571936 3.596166 3.293465 2.188726 1.103102 13 H 3.132531 3.363090 2.712602 2.185251 1.105479 14 H 2.185260 2.712498 3.362916 3.132447 2.177892 15 H 2.188725 3.293515 3.596194 3.571988 2.177847 16 H 2.726784 2.159010 1.080580 2.208923 2.806808 6 7 8 9 10 6 C 0.000000 7 H 2.806935 0.000000 8 H 2.226680 3.119454 0.000000 9 H 2.222000 2.523605 1.777517 0.000000 10 H 3.107316 2.540946 4.296624 4.374835 0.000000 11 H 3.590299 3.754665 4.374439 5.107515 1.777513 12 H 2.177786 3.864761 4.104663 4.328335 2.438078 13 H 2.177937 4.084120 3.176189 4.113654 3.083983 14 H 1.105496 2.759254 3.084030 2.405061 3.176259 15 H 1.103087 3.850794 2.438177 2.631783 4.104799 16 H 3.224148 3.112073 2.540475 3.754439 3.119451 11 12 13 14 15 11 H 0.000000 12 H 2.631930 0.000000 13 H 2.404933 1.773548 0.000000 14 H 4.113613 2.354378 3.041506 0.000000 15 H 4.328359 2.626633 2.354547 1.773518 0.000000 16 H 2.523405 3.850706 2.759249 4.083872 3.864672 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 -1.554475 -0.204774 -0.192731 2 6 0 -0.573330 -1.175091 0.371844 3 6 0 0.573202 -1.175100 -0.371793 4 6 0 1.554473 -0.204899 0.192671 5 6 0 0.769582 1.134074 -0.121905 6 6 0 -0.769484 1.134117 0.121931 7 1 0 -0.589773 -1.337585 1.439989 8 1 0 -1.727940 -0.309547 -1.276389 9 1 0 -2.535712 -0.201855 0.303318 10 1 0 1.728196 -0.309661 1.276277 11 1 0 2.535613 -0.202105 -0.303615 12 1 0 1.221862 1.939009 0.481715 13 1 0 0.956751 1.385071 -1.182118 14 1 0 -0.956552 1.385006 1.182206 15 1 0 -1.221785 1.939157 -0.481505 16 1 0 0.589531 -1.337448 -1.439983 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2788219 4.2070912 2.7337787 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 147.6078095514 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 -0.000563 0.000032 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) = 0.769700172842E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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 -0.000187500 -0.000158102 0.000411674 2 6 0.000439776 0.004101822 -0.001624610 3 6 -0.000780717 -0.003978570 0.001801082 4 6 -0.000295713 0.000372348 -0.000135455 5 6 0.000352161 0.000568383 0.000428777 6 6 -0.000495274 -0.000520614 -0.000334374 7 1 0.000756622 -0.000802357 0.000439395 8 1 -0.000035223 -0.000421598 0.000119972 9 1 -0.000062744 -0.000064504 -0.000429795 10 1 0.000119016 0.000381045 -0.000168728 11 1 0.000338706 -0.000046761 0.000281505 12 1 -0.000237300 -0.000122350 -0.000012383 13 1 -0.000181544 -0.000174327 0.000145532 14 1 -0.000085128 0.000276886 -0.000002176 15 1 -0.000014251 0.000226936 0.000147732 16 1 0.000369113 0.000361764 -0.001068149 ------------------------------------------------------------------- Cartesian Forces: Max 0.004101822 RMS 0.000967969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002955851 RMS 0.000408816 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=-2.06D-04 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 3.95D-01 DXNew= 2.2263D+00 1.1847D+00 Trust test= 9.07D-01 RLast= 3.95D-01 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00178 0.00759 0.01293 0.01506 0.02583 Eigenvalues --- 0.02783 0.03992 0.04878 0.05239 0.05353 Eigenvalues --- 0.05615 0.06525 0.06571 0.06810 0.06947 Eigenvalues --- 0.07292 0.08140 0.09167 0.09300 0.10113 Eigenvalues --- 0.12467 0.13117 0.13557 0.14923 0.17910 Eigenvalues --- 0.21949 0.28738 0.29566 0.30572 0.30835 Eigenvalues --- 0.31237 0.31383 0.31385 0.31389 0.31392 Eigenvalues --- 0.31454 0.31466 0.31471 0.31803 0.32069 Eigenvalues --- 0.32976 0.62431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.80174554D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83868 0.38866 -0.22734 Iteration 1 RMS(Cart)= 0.00642526 RMS(Int)= 0.00004443 Iteration 2 RMS(Cart)= 0.00002435 RMS(Int)= 0.00003909 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81747 0.00054 0.00133 -0.00016 0.00117 2.81864 R2 2.99261 0.00039 -0.00086 0.00167 0.00080 2.99341 R3 2.08332 -0.00022 0.00025 -0.00084 -0.00059 2.08273 R4 2.07775 0.00002 0.00012 0.00026 0.00038 2.07813 R5 2.58246 -0.00296 -0.00033 -0.00558 -0.00587 2.57659 R6 2.04196 0.00105 -0.00062 0.00404 0.00342 2.04538 R7 2.81740 0.00056 0.00134 -0.00014 0.00121 2.81861 R8 2.04200 0.00105 -0.00061 0.00403 0.00342 2.04542 R9 2.99261 0.00039 -0.00085 0.00168 0.00082 2.99343 R10 2.08330 -0.00022 0.00025 -0.00085 -0.00059 2.08270 R11 2.07779 0.00002 0.00012 0.00025 0.00037 2.07816 R12 2.94469 0.00034 -0.00073 0.00147 0.00071 2.94540 R13 2.08456 0.00001 -0.00021 0.00068 0.00047 2.08503 R14 2.08905 -0.00014 0.00021 -0.00088 -0.00067 2.08838 R15 2.08909 -0.00014 0.00021 -0.00089 -0.00068 2.08841 R16 2.08453 0.00001 -0.00021 0.00069 0.00048 2.08501 A1 1.72014 0.00002 0.00214 0.00041 0.00245 1.72259 A2 1.99754 -0.00014 0.00002 -0.00063 -0.00060 1.99694 A3 2.00223 0.00017 0.00012 -0.00044 -0.00026 2.00197 A4 1.93227 0.00008 -0.00141 0.00182 0.00043 1.93270 A5 1.92889 0.00017 -0.00116 0.00291 0.00179 1.93068 A6 1.87895 -0.00025 0.00021 -0.00331 -0.00312 1.87583 A7 1.92416 0.00044 0.00155 0.00145 0.00296 1.92712 A8 2.05124 -0.00019 0.00069 -0.00055 0.00015 2.05139 A9 2.15397 -0.00011 -0.00065 0.00115 0.00052 2.15449 A10 1.92428 0.00044 0.00156 0.00143 0.00295 1.92723 A11 2.15388 -0.00011 -0.00064 0.00116 0.00054 2.15442 A12 2.05114 -0.00019 0.00070 -0.00053 0.00018 2.05133 A13 1.72015 0.00002 0.00213 0.00040 0.00244 1.72259 A14 1.99766 -0.00015 0.00003 -0.00070 -0.00066 1.99700 A15 2.00212 0.00018 0.00012 -0.00036 -0.00019 2.00193 A16 1.93232 0.00008 -0.00141 0.00179 0.00039 1.93272 A17 1.92886 0.00017 -0.00116 0.00293 0.00181 1.93066 A18 1.87893 -0.00025 0.00020 -0.00330 -0.00312 1.87582 A19 2.04706 -0.00021 -0.00042 0.00278 0.00219 2.04925 A20 1.88080 0.00015 -0.00078 0.00156 0.00083 1.88163 A21 1.87399 0.00032 0.00025 0.00061 0.00089 1.87488 A22 1.89580 0.00002 -0.00008 -0.00211 -0.00211 1.89369 A23 1.89367 -0.00021 0.00087 -0.00283 -0.00194 1.89172 A24 1.86471 -0.00006 0.00023 -0.00018 0.00002 1.86473 A25 2.04707 -0.00021 -0.00042 0.00277 0.00218 2.04925 A26 1.87399 0.00031 0.00025 0.00061 0.00089 1.87488 A27 1.88082 0.00016 -0.00078 0.00156 0.00082 1.88164 A28 1.89359 -0.00021 0.00087 -0.00279 -0.00190 1.89169 A29 1.89589 0.00002 -0.00007 -0.00217 -0.00216 1.89374 A30 1.86466 -0.00005 0.00023 -0.00016 0.00005 1.86471 D1 -1.17320 -0.00003 0.00234 0.00257 0.00493 -1.16827 D2 1.42142 0.00016 0.00472 0.00626 0.01098 1.43240 D3 0.87705 0.00002 0.00194 0.00469 0.00663 0.88367 D4 -2.81152 0.00022 0.00431 0.00838 0.01267 -2.79884 D5 3.06181 -0.00031 0.00236 -0.00091 0.00147 3.06328 D6 -0.62676 -0.00012 0.00473 0.00278 0.00751 -0.61924 D7 0.72302 -0.00031 0.00171 -0.01244 -0.01076 0.71226 D8 -1.41274 -0.00014 0.00070 -0.01118 -0.01049 -1.42323 D9 2.86741 -0.00031 0.00072 -0.01207 -0.01140 2.85601 D10 -1.37644 -0.00019 0.00113 -0.01266 -0.01153 -1.38797 D11 2.77099 -0.00002 0.00011 -0.01140 -0.01126 2.75973 D12 0.76795 -0.00019 0.00013 -0.01229 -0.01217 0.75578 D13 2.82649 -0.00004 0.00253 -0.01157 -0.00906 2.81742 D14 0.69073 0.00014 0.00152 -0.01031 -0.00879 0.68193 D15 -1.31231 -0.00003 0.00154 -0.01121 -0.00970 -1.32201 D16 1.60851 -0.00012 -0.00696 0.00371 -0.00331 1.60520 D17 -0.94753 -0.00031 -0.01013 0.00037 -0.00978 -0.95731 D18 -0.94767 -0.00031 -0.01007 0.00039 -0.00971 -0.95738 D19 2.77948 -0.00050 -0.01324 -0.00296 -0.01619 2.76330 D20 -1.17317 -0.00003 0.00235 0.00258 0.00495 -1.16822 D21 0.87718 0.00002 0.00196 0.00463 0.00659 0.88376 D22 3.06191 -0.00031 0.00237 -0.00095 0.00145 3.06336 D23 1.42131 0.00017 0.00478 0.00628 0.01106 1.43237 D24 -2.81152 0.00022 0.00438 0.00833 0.01269 -2.79883 D25 -0.62679 -0.00011 0.00480 0.00275 0.00756 -0.61923 D26 0.72290 -0.00031 0.00169 -0.01243 -0.01077 0.71213 D27 2.86714 -0.00031 0.00069 -0.01198 -0.01133 2.85581 D28 -1.41296 -0.00014 0.00068 -0.01111 -0.01045 -1.42341 D29 -1.37671 -0.00019 0.00109 -0.01255 -0.01146 -1.38817 D30 0.76753 -0.00018 0.00009 -0.01210 -0.01202 0.75551 D31 2.77061 -0.00002 0.00008 -0.01124 -0.01113 2.75948 D32 2.82622 -0.00003 0.00250 -0.01147 -0.00898 2.81724 D33 -1.31272 -0.00003 0.00150 -0.01101 -0.00954 -1.32226 D34 0.69037 0.00014 0.00149 -0.01015 -0.00866 0.68170 D35 -0.62633 -0.00008 -0.00358 0.01750 0.01391 -0.61241 D36 1.49931 0.00002 -0.00291 0.01803 0.01511 1.51442 D37 -2.76298 -0.00015 -0.00219 0.01519 0.01300 -2.74998 D38 -2.76287 -0.00015 -0.00219 0.01514 0.01295 -2.74992 D39 -0.63723 -0.00006 -0.00152 0.01566 0.01414 -0.62309 D40 1.38366 -0.00022 -0.00081 0.01283 0.01204 1.39570 D41 1.49937 0.00002 -0.00290 0.01799 0.01508 1.51445 D42 -2.65817 0.00011 -0.00223 0.01852 0.01627 -2.64190 D43 -0.63728 -0.00006 -0.00152 0.01568 0.01417 -0.62311 Item Value Threshold Converged? Maximum Force 0.002956 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.023901 0.001800 NO RMS Displacement 0.006422 0.001200 NO Predicted change in Energy=-3.913445D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.824756 -1.921378 -0.060466 2 6 0 -0.384303 -1.675544 0.238563 3 6 0 -0.049417 -0.388141 -0.060602 4 6 0 -0.212507 0.484079 1.138291 5 6 0 -1.788419 0.406229 1.278544 6 6 0 -2.462390 -0.979049 1.041641 7 1 0 0.060166 -2.233796 1.052397 8 1 0 -2.140073 -1.610346 -1.069688 9 1 0 -2.152822 -2.961259 0.082223 10 1 0 0.279500 0.104242 2.048411 11 1 0 0.112759 1.525044 0.996968 12 1 0 -2.054907 0.756794 2.290213 13 1 0 -2.220361 1.130721 0.564517 14 1 0 -2.458516 -1.536335 1.995971 15 1 0 -3.519501 -0.812753 0.772896 16 1 0 -0.213565 0.060555 -1.031836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491562 0.000000 3 C 2.345771 1.363471 0.000000 4 C 3.134101 2.345847 1.491546 0.000000 5 C 2.685521 2.717882 2.334194 1.584055 0.000000 6 C 1.584045 2.334198 2.717820 2.685528 1.558639 7 H 2.211108 1.082370 2.158058 2.732869 3.230811 8 H 1.102132 2.190547 2.623524 3.602401 3.115193 9 H 1.099699 2.192068 3.326506 4.092732 3.592206 10 H 3.602553 2.623704 2.190562 1.102118 2.227146 11 H 4.092671 3.326562 2.192039 1.099717 2.223851 12 H 3.570891 3.593946 3.295329 2.189917 1.103352 13 H 3.140449 3.369344 2.722263 2.186056 1.105123 14 H 2.186057 2.722173 3.369213 3.140421 2.176531 15 H 2.189909 3.295358 3.593953 3.570924 2.176751 16 H 2.732683 2.158033 1.082390 2.211068 2.817358 6 7 8 9 10 6 C 0.000000 7 H 2.817409 0.000000 8 H 2.227135 3.119773 0.000000 9 H 2.223841 2.523442 1.775394 0.000000 10 H 3.115295 2.550798 4.303101 4.379427 0.000000 11 H 3.592196 3.759616 4.379154 5.108476 1.775390 12 H 2.176723 3.866438 4.110904 4.325358 2.435928 13 H 2.176547 4.093752 3.192260 4.120858 3.083002 14 H 1.105138 2.778587 3.083042 2.405471 3.192330 15 H 1.103342 3.861541 2.435999 2.638355 4.110989 16 H 3.230680 3.111752 2.550446 3.759415 3.119766 11 12 13 14 15 11 H 0.000000 12 H 2.638459 0.000000 13 H 2.405401 1.773477 0.000000 14 H 4.120862 2.346895 3.036275 0.000000 15 H 4.325370 2.628833 2.346973 1.773464 0.000000 16 H 2.523343 3.861514 2.778637 4.093590 3.866385 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 -1.555482 -0.204859 -0.190047 2 6 0 -0.572204 -1.176177 0.370723 3 6 0 0.572081 -1.176195 -0.370672 4 6 0 1.555492 -0.204973 0.189987 5 6 0 0.770336 1.135827 -0.118260 6 6 0 -0.770249 1.135864 0.118285 7 1 0 -0.590483 -1.346030 1.439526 8 1 0 -1.735096 -0.311836 -1.272169 9 1 0 -2.535513 -0.203167 0.308827 10 1 0 1.735285 -0.311945 1.272067 11 1 0 2.535458 -0.203371 -0.309055 12 1 0 1.218453 1.937501 0.493209 13 1 0 0.960700 1.395168 -1.175521 14 1 0 -0.960560 1.395124 1.175591 15 1 0 -1.218354 1.937622 -0.493065 16 1 0 0.590266 -1.345985 -1.439507 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2699738 4.2060766 2.7282628 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 147.5555254059 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000125 -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) = 0.769309811895E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-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 0.000100964 0.000034202 0.000344030 2 6 -0.000286100 0.000360207 -0.000114383 3 6 -0.000205394 -0.000165529 0.000382127 4 6 -0.000247308 0.000031780 -0.000264643 5 6 0.000710218 0.000444859 0.000187514 6 6 -0.000119935 -0.000678548 -0.000508907 7 1 0.000053924 -0.000176264 0.000178110 8 1 -0.000084441 -0.000166205 0.000013845 9 1 -0.000020865 0.000096110 -0.000172332 10 1 0.000048531 0.000175654 0.000008976 11 1 0.000071035 -0.000122263 0.000146067 12 1 -0.000035282 -0.000051958 -0.000119473 13 1 -0.000028809 0.000013345 0.000028077 14 1 -0.000039396 0.000014114 0.000005250 15 1 0.000103573 0.000028206 0.000077444 16 1 -0.000020715 0.000162289 -0.000191702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710218 RMS 0.000227805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571846 RMS 0.000114761 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= -3.90D-05 DEPred=-3.91D-05 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 7.24D-02 DXNew= 2.2263D+00 2.1728D-01 Trust test= 9.97D-01 RLast= 7.24D-02 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00755 0.01276 0.01528 0.02574 Eigenvalues --- 0.02783 0.03948 0.04879 0.05230 0.05401 Eigenvalues --- 0.05593 0.06522 0.06595 0.06826 0.07025 Eigenvalues --- 0.07311 0.08151 0.09187 0.09205 0.09962 Eigenvalues --- 0.12485 0.13057 0.13603 0.14960 0.17689 Eigenvalues --- 0.21948 0.27742 0.29565 0.29880 0.30835 Eigenvalues --- 0.31177 0.31383 0.31385 0.31390 0.31399 Eigenvalues --- 0.31450 0.31466 0.31471 0.31744 0.32657 Eigenvalues --- 0.36207 0.63341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.59679691D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19665 -0.11056 -0.13087 0.04478 Iteration 1 RMS(Cart)= 0.00414672 RMS(Int)= 0.00001627 Iteration 2 RMS(Cart)= 0.00001180 RMS(Int)= 0.00001323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81864 -0.00017 -0.00036 -0.00029 -0.00064 2.81800 R2 2.99341 -0.00036 0.00036 -0.00146 -0.00111 2.99231 R3 2.08273 -0.00004 -0.00010 -0.00010 -0.00020 2.08252 R4 2.07813 -0.00011 0.00023 -0.00050 -0.00027 2.07786 R5 2.57659 0.00001 -0.00056 -0.00009 -0.00064 2.57595 R6 2.04538 0.00025 0.00088 0.00028 0.00116 2.04654 R7 2.81861 -0.00017 -0.00036 -0.00029 -0.00064 2.81798 R8 2.04542 0.00024 0.00088 0.00027 0.00115 2.04657 R9 2.99343 -0.00036 0.00037 -0.00147 -0.00111 2.99232 R10 2.08270 -0.00003 -0.00010 -0.00008 -0.00019 2.08251 R11 2.07816 -0.00011 0.00023 -0.00052 -0.00029 2.07787 R12 2.94540 0.00057 0.00040 0.00207 0.00245 2.94785 R13 2.08503 -0.00012 0.00033 -0.00059 -0.00027 2.08477 R14 2.08838 0.00000 -0.00025 0.00009 -0.00016 2.08822 R15 2.08841 0.00000 -0.00025 0.00008 -0.00017 2.08823 R16 2.08501 -0.00011 0.00033 -0.00058 -0.00025 2.08476 A1 1.72259 -0.00017 0.00034 -0.00079 -0.00049 1.72210 A2 1.99694 0.00006 -0.00011 0.00105 0.00095 1.99789 A3 2.00197 0.00010 -0.00050 0.00103 0.00053 2.00250 A4 1.93270 0.00004 0.00042 -0.00001 0.00041 1.93311 A5 1.93068 0.00012 0.00040 0.00028 0.00069 1.93138 A6 1.87583 -0.00014 -0.00041 -0.00145 -0.00186 1.87396 A7 1.92712 0.00013 0.00026 0.00068 0.00094 1.92806 A8 2.05139 -0.00006 -0.00016 -0.00046 -0.00062 2.05077 A9 2.15449 -0.00002 -0.00008 0.00039 0.00031 2.15480 A10 1.92723 0.00013 0.00027 0.00064 0.00090 1.92813 A11 2.15442 -0.00002 -0.00008 0.00043 0.00034 2.15475 A12 2.05133 -0.00005 -0.00016 -0.00042 -0.00059 2.05074 A13 1.72259 -0.00017 0.00034 -0.00080 -0.00050 1.72208 A14 1.99700 0.00006 -0.00012 0.00103 0.00092 1.99792 A15 2.00193 0.00010 -0.00049 0.00105 0.00056 2.00249 A16 1.93272 0.00004 0.00041 -0.00002 0.00040 1.93312 A17 1.93066 0.00012 0.00040 0.00028 0.00070 1.93136 A18 1.87582 -0.00014 -0.00040 -0.00144 -0.00185 1.87397 A19 2.04925 0.00004 0.00136 0.00066 0.00197 2.05122 A20 1.88163 0.00000 -0.00030 0.00033 0.00006 1.88169 A21 1.87488 0.00003 0.00000 -0.00028 -0.00026 1.87462 A22 1.89369 -0.00002 -0.00069 -0.00038 -0.00106 1.89263 A23 1.89172 -0.00005 -0.00056 -0.00004 -0.00057 1.89115 A24 1.86473 -0.00001 0.00010 -0.00038 -0.00030 1.86444 A25 2.04925 0.00004 0.00136 0.00066 0.00197 2.05122 A26 1.87488 0.00003 0.00000 -0.00028 -0.00027 1.87461 A27 1.88164 0.00001 -0.00030 0.00033 0.00006 1.88170 A28 1.89169 -0.00005 -0.00055 -0.00002 -0.00056 1.89113 A29 1.89374 -0.00002 -0.00069 -0.00041 -0.00109 1.89265 A30 1.86471 -0.00001 0.00010 -0.00037 -0.00028 1.86443 D1 -1.16827 0.00001 0.00117 0.00047 0.00165 -1.16662 D2 1.43240 0.00009 0.00119 0.00161 0.00280 1.43520 D3 0.88367 -0.00001 0.00182 0.00041 0.00223 0.88591 D4 -2.79884 0.00007 0.00183 0.00156 0.00339 -2.79546 D5 3.06328 -0.00007 0.00071 0.00019 0.00091 3.06419 D6 -0.61924 0.00002 0.00072 0.00133 0.00206 -0.61718 D7 0.71226 -0.00006 -0.00538 -0.00148 -0.00686 0.70540 D8 -1.42323 -0.00005 -0.00561 -0.00168 -0.00728 -1.43052 D9 2.85601 -0.00006 -0.00558 -0.00128 -0.00686 2.84916 D10 -1.38797 -0.00005 -0.00560 -0.00226 -0.00785 -1.39582 D11 2.75973 -0.00005 -0.00583 -0.00246 -0.00828 2.75145 D12 0.75578 -0.00005 -0.00580 -0.00205 -0.00785 0.74794 D13 2.81742 0.00001 -0.00562 -0.00062 -0.00624 2.81118 D14 0.68193 0.00002 -0.00585 -0.00082 -0.00666 0.67527 D15 -1.32201 0.00001 -0.00582 -0.00041 -0.00624 -1.32824 D16 1.60520 0.00019 0.00155 0.00096 0.00250 1.60771 D17 -0.95731 0.00011 0.00157 -0.00002 0.00155 -0.95576 D18 -0.95738 0.00011 0.00156 0.00004 0.00159 -0.95579 D19 2.76330 0.00003 0.00157 -0.00094 0.00063 2.76393 D20 -1.16822 0.00001 0.00117 0.00041 0.00159 -1.16663 D21 0.88376 -0.00001 0.00180 0.00034 0.00214 0.88590 D22 3.06336 -0.00007 0.00070 0.00013 0.00084 3.06420 D23 1.43237 0.00010 0.00117 0.00161 0.00279 1.43516 D24 -2.79883 0.00007 0.00181 0.00154 0.00334 -2.79549 D25 -0.61923 0.00002 0.00070 0.00133 0.00204 -0.61719 D26 0.71213 -0.00006 -0.00538 -0.00140 -0.00678 0.70534 D27 2.85581 -0.00006 -0.00557 -0.00117 -0.00674 2.84907 D28 -1.42341 -0.00005 -0.00560 -0.00159 -0.00719 -1.43059 D29 -1.38817 -0.00005 -0.00559 -0.00214 -0.00773 -1.39590 D30 0.75551 -0.00005 -0.00578 -0.00191 -0.00768 0.74783 D31 2.75948 -0.00004 -0.00581 -0.00233 -0.00813 2.75135 D32 2.81724 0.00001 -0.00561 -0.00052 -0.00613 2.81111 D33 -1.32226 0.00002 -0.00580 -0.00029 -0.00609 -1.32835 D34 0.68170 0.00002 -0.00583 -0.00071 -0.00653 0.67517 D35 -0.61241 -0.00003 0.00796 0.00143 0.00941 -0.60301 D36 1.51442 0.00000 0.00849 0.00150 0.01000 1.52442 D37 -2.74998 -0.00005 0.00795 0.00084 0.00880 -2.74118 D38 -2.74992 -0.00005 0.00794 0.00082 0.00878 -2.74115 D39 -0.62309 -0.00002 0.00848 0.00089 0.00937 -0.61372 D40 1.39570 -0.00007 0.00793 0.00023 0.00817 1.40387 D41 1.51445 0.00000 0.00849 0.00149 0.00999 1.52444 D42 -2.64190 0.00003 0.00902 0.00157 0.01058 -2.63132 D43 -0.62311 -0.00002 0.00848 0.00090 0.00938 -0.61373 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.014611 0.001800 NO RMS Displacement 0.004147 0.001200 NO Predicted change in Energy=-4.221315D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.824423 -1.923376 -0.059992 2 6 0 -0.384869 -1.674963 0.239538 3 6 0 -0.050696 -0.387959 -0.060590 4 6 0 -0.211680 0.485607 1.137187 5 6 0 -1.786578 0.405650 1.280942 6 6 0 -2.463253 -0.978847 1.038692 7 1 0 0.059927 -2.232917 1.054214 8 1 0 -2.140041 -1.616502 -1.070276 9 1 0 -2.151651 -2.963123 0.084488 10 1 0 0.283218 0.108790 2.046873 11 1 0 0.112476 1.526549 0.994347 12 1 0 -2.050844 0.750556 2.294982 13 1 0 -2.220638 1.133888 0.572159 14 1 0 -2.466193 -1.536402 1.992763 15 1 0 -3.518350 -0.808498 0.765164 16 1 0 -0.215518 0.060610 -1.032446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491222 0.000000 3 C 2.345978 1.363132 0.000000 4 C 3.136459 2.346025 1.491209 0.000000 5 C 2.687731 2.716295 2.332984 1.583466 0.000000 6 C 1.583460 2.333003 2.716248 2.687733 1.559938 7 H 2.210893 1.082984 2.158448 2.733318 3.228471 8 H 1.102025 2.190812 2.625671 3.606983 3.121259 9 H 1.099558 2.192012 3.326640 4.094558 3.593524 10 H 3.607039 2.625752 2.190812 1.102018 2.226843 11 H 4.094532 3.326675 2.191999 1.099564 2.223727 12 H 3.570305 3.589354 3.293255 2.189341 1.103210 13 H 3.146977 3.371992 2.724892 2.185277 1.105040 14 H 2.185274 2.724868 3.371914 3.146960 2.177184 15 H 2.189343 3.293288 3.589338 3.570319 2.176974 16 H 2.733211 2.158434 1.082998 2.210869 2.817632 6 7 8 9 10 6 C 0.000000 7 H 2.817689 0.000000 8 H 2.226839 3.119821 0.000000 9 H 2.223725 2.522826 1.773979 0.000000 10 H 3.121295 2.553198 4.308762 4.383628 0.000000 11 H 3.593516 3.760310 4.383523 5.109919 1.773980 12 H 2.176966 3.859530 4.115322 4.322945 2.433366 13 H 2.177192 4.094964 3.204486 4.126510 3.081380 14 H 1.105046 2.783396 3.081395 2.403328 3.204504 15 H 1.103208 3.862200 2.433401 2.640756 4.115351 16 H 3.228373 3.112923 2.553022 3.760201 3.119818 11 12 13 14 15 11 H 0.000000 12 H 2.640791 0.000000 13 H 2.403299 1.773103 0.000000 14 H 4.126504 2.343934 3.034611 0.000000 15 H 4.322947 2.631457 2.343965 1.773098 0.000000 16 H 2.522786 3.862153 2.783377 4.094859 3.859462 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 -1.556875 -0.205534 -0.188374 2 6 0 -0.571650 -1.175034 0.371217 3 6 0 0.571564 -1.175034 -0.371204 4 6 0 1.556877 -0.205621 0.188350 5 6 0 0.771391 1.135276 -0.115573 6 6 0 -0.771324 1.135309 0.115589 7 1 0 -0.589107 -1.344665 1.440691 8 1 0 -1.740562 -0.314103 -1.269545 9 1 0 -2.535802 -0.203665 0.312352 10 1 0 1.740626 -0.314200 1.269502 11 1 0 2.535776 -0.203809 -0.312444 12 1 0 1.216655 1.934399 0.501045 13 1 0 0.965144 1.399997 -1.170796 14 1 0 -0.965045 1.399991 1.170835 15 1 0 -1.216559 1.934487 -0.500971 16 1 0 0.588966 -1.344602 -1.440703 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2765588 4.2010063 2.7270134 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 147.5489079700 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000118 -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) = 0.769260984926E-01 A.U. after 9 cycles NFock= 8 Conv=0.82D-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 0.000085239 0.000096550 0.000148780 2 6 0.000026599 -0.000083272 0.000047534 3 6 0.000021493 0.000065907 -0.000081289 4 6 -0.000137027 -0.000072856 -0.000120771 5 6 0.000206903 0.000174756 0.000136594 6 6 -0.000121564 -0.000209559 -0.000179795 7 1 -0.000038450 0.000022102 -0.000007525 8 1 -0.000028939 -0.000049163 -0.000061126 9 1 -0.000011720 -0.000002214 -0.000068851 10 1 0.000063406 0.000034116 0.000043649 11 1 0.000049364 -0.000014523 0.000048841 12 1 -0.000061862 -0.000038975 -0.000045841 13 1 -0.000065346 -0.000006078 -0.000024236 14 1 -0.000002215 0.000032774 0.000060029 15 1 0.000032971 0.000051103 0.000060677 16 1 -0.000018852 -0.000000669 0.000043329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209559 RMS 0.000083465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113489 RMS 0.000029228 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= -4.88D-06 DEPred=-4.22D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-02 DXNew= 2.2263D+00 1.2784D-01 Trust test= 1.16D+00 RLast= 4.26D-02 DXMaxT set to 1.32D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00158 0.00753 0.01273 0.01583 0.02567 Eigenvalues --- 0.02741 0.03881 0.04877 0.05127 0.05264 Eigenvalues --- 0.05588 0.06327 0.06521 0.06827 0.07027 Eigenvalues --- 0.07307 0.07937 0.08778 0.09206 0.10139 Eigenvalues --- 0.12495 0.13185 0.13613 0.14969 0.18127 Eigenvalues --- 0.21946 0.27857 0.29567 0.29689 0.30835 Eigenvalues --- 0.31138 0.31383 0.31385 0.31390 0.31405 Eigenvalues --- 0.31465 0.31466 0.31471 0.32293 0.32880 Eigenvalues --- 0.35821 0.63568 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.27949529D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08286 -0.04499 -0.02378 -0.03565 0.02156 Iteration 1 RMS(Cart)= 0.00077195 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81800 -0.00002 -0.00013 0.00005 -0.00007 2.81793 R2 2.99231 -0.00002 0.00002 -0.00015 -0.00013 2.99218 R3 2.08252 0.00005 -0.00006 0.00022 0.00015 2.08268 R4 2.07786 0.00000 -0.00002 0.00001 -0.00002 2.07785 R5 2.57595 0.00006 -0.00026 0.00022 -0.00004 2.57591 R6 2.04654 -0.00003 0.00028 -0.00021 0.00007 2.04662 R7 2.81798 -0.00001 -0.00013 0.00007 -0.00006 2.81792 R8 2.04657 -0.00004 0.00028 -0.00022 0.00006 2.04663 R9 2.99232 -0.00002 0.00002 -0.00015 -0.00013 2.99219 R10 2.08251 0.00005 -0.00006 0.00022 0.00016 2.08267 R11 2.07787 -0.00001 -0.00003 0.00000 -0.00003 2.07785 R12 2.94785 0.00011 0.00030 0.00043 0.00073 2.94858 R13 2.08477 -0.00004 0.00001 -0.00017 -0.00015 2.08461 R14 2.08822 0.00004 -0.00006 0.00016 0.00010 2.08832 R15 2.08823 0.00004 -0.00006 0.00015 0.00009 2.08833 R16 2.08476 -0.00004 0.00001 -0.00016 -0.00015 2.08461 A1 1.72210 0.00001 -0.00016 0.00029 0.00013 1.72223 A2 1.99789 0.00000 0.00005 0.00009 0.00014 1.99803 A3 2.00250 0.00000 0.00003 0.00010 0.00012 2.00262 A4 1.93311 0.00002 0.00018 0.00014 0.00032 1.93343 A5 1.93138 0.00001 0.00024 0.00014 0.00038 1.93175 A6 1.87396 -0.00004 -0.00030 -0.00064 -0.00094 1.87302 A7 1.92806 -0.00001 0.00004 -0.00008 -0.00003 1.92803 A8 2.05077 -0.00001 -0.00011 -0.00008 -0.00019 2.05058 A9 2.15480 0.00001 0.00011 -0.00007 0.00004 2.15484 A10 1.92813 -0.00001 0.00004 -0.00010 -0.00006 1.92807 A11 2.15475 0.00001 0.00012 -0.00006 0.00006 2.15481 A12 2.05074 0.00000 -0.00011 -0.00006 -0.00017 2.05056 A13 1.72208 0.00001 -0.00016 0.00029 0.00014 1.72222 A14 1.99792 0.00000 0.00005 0.00008 0.00012 1.99804 A15 2.00249 0.00000 0.00004 0.00010 0.00014 2.00263 A16 1.93312 0.00002 0.00018 0.00013 0.00031 1.93343 A17 1.93136 0.00001 0.00024 0.00015 0.00039 1.93175 A18 1.87397 -0.00004 -0.00030 -0.00065 -0.00094 1.87302 A19 2.05122 -0.00001 0.00027 -0.00006 0.00021 2.05143 A20 1.88169 0.00006 0.00012 0.00061 0.00073 1.88242 A21 1.87462 0.00004 -0.00001 0.00035 0.00034 1.87496 A22 1.89263 -0.00004 -0.00015 -0.00038 -0.00054 1.89209 A23 1.89115 -0.00003 -0.00020 -0.00042 -0.00062 1.89053 A24 1.86444 -0.00001 -0.00005 -0.00010 -0.00015 1.86429 A25 2.05122 -0.00001 0.00027 -0.00007 0.00021 2.05143 A26 1.87461 0.00004 -0.00001 0.00035 0.00034 1.87495 A27 1.88170 0.00006 0.00012 0.00060 0.00072 1.88242 A28 1.89113 -0.00003 -0.00020 -0.00041 -0.00061 1.89052 A29 1.89265 -0.00004 -0.00016 -0.00038 -0.00055 1.89210 A30 1.86443 -0.00001 -0.00005 -0.00009 -0.00014 1.86429 D1 -1.16662 -0.00001 0.00009 0.00004 0.00013 -1.16649 D2 1.43520 -0.00001 0.00020 -0.00034 -0.00014 1.43506 D3 0.88591 0.00002 0.00023 0.00041 0.00064 0.88655 D4 -2.79546 0.00003 0.00035 0.00002 0.00037 -2.79509 D5 3.06419 -0.00004 -0.00011 -0.00034 -0.00045 3.06374 D6 -0.61718 -0.00003 0.00000 -0.00072 -0.00072 -0.61790 D7 0.70540 0.00000 -0.00107 -0.00019 -0.00126 0.70414 D8 -1.43052 0.00002 -0.00099 0.00011 -0.00088 -1.43139 D9 2.84916 -0.00002 -0.00100 -0.00025 -0.00125 2.84791 D10 -1.39582 -0.00002 -0.00112 -0.00050 -0.00162 -1.39745 D11 2.75145 0.00001 -0.00104 -0.00020 -0.00124 2.75021 D12 0.74794 -0.00003 -0.00105 -0.00056 -0.00161 0.74633 D13 2.81118 0.00001 -0.00103 0.00013 -0.00090 2.81029 D14 0.67527 0.00003 -0.00094 0.00043 -0.00051 0.67476 D15 -1.32824 -0.00001 -0.00095 0.00006 -0.00088 -1.32912 D16 1.60771 0.00002 0.00072 -0.00024 0.00049 1.60819 D17 -0.95576 0.00002 0.00068 0.00017 0.00086 -0.95490 D18 -0.95579 0.00002 0.00069 0.00018 0.00086 -0.95492 D19 2.76393 0.00002 0.00065 0.00059 0.00124 2.76516 D20 -1.16663 -0.00001 0.00008 0.00005 0.00013 -1.16650 D21 0.88590 0.00002 0.00022 0.00041 0.00063 0.88653 D22 3.06420 -0.00003 -0.00012 -0.00034 -0.00047 3.06374 D23 1.43516 -0.00001 0.00020 -0.00034 -0.00014 1.43502 D24 -2.79549 0.00003 0.00034 0.00002 0.00036 -2.79513 D25 -0.61719 -0.00003 0.00000 -0.00073 -0.00073 -0.61792 D26 0.70534 0.00000 -0.00107 -0.00017 -0.00123 0.70411 D27 2.84907 -0.00002 -0.00098 -0.00022 -0.00119 2.84788 D28 -1.43059 0.00002 -0.00098 0.00015 -0.00083 -1.43142 D29 -1.39590 -0.00002 -0.00111 -0.00046 -0.00157 -1.39747 D30 0.74783 -0.00003 -0.00102 -0.00051 -0.00153 0.74629 D31 2.75135 0.00001 -0.00102 -0.00015 -0.00117 2.75018 D32 2.81111 0.00001 -0.00101 0.00016 -0.00085 2.81026 D33 -1.32835 -0.00001 -0.00093 0.00011 -0.00081 -1.32916 D34 0.67517 0.00004 -0.00092 0.00048 -0.00045 0.67472 D35 -0.60301 0.00002 0.00154 0.00038 0.00193 -0.60108 D36 1.52442 0.00003 0.00157 0.00047 0.00204 1.52646 D37 -2.74118 -0.00002 0.00132 -0.00006 0.00126 -2.73992 D38 -2.74115 -0.00002 0.00131 -0.00007 0.00124 -2.73990 D39 -0.61372 -0.00001 0.00134 0.00001 0.00135 -0.61237 D40 1.40387 -0.00006 0.00109 -0.00051 0.00057 1.40444 D41 1.52444 0.00003 0.00156 0.00046 0.00203 1.52647 D42 -2.63132 0.00004 0.00158 0.00055 0.00213 -2.62918 D43 -0.61373 -0.00001 0.00134 0.00002 0.00136 -0.61237 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002596 0.001800 NO RMS Displacement 0.000772 0.001200 YES Predicted change in Energy=-4.481478D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.824207 -1.923664 -0.059918 2 6 0 -0.384774 -1.674920 0.239719 3 6 0 -0.050818 -0.387968 -0.060780 4 6 0 -0.211502 0.485737 1.136896 5 6 0 -1.786248 0.405613 1.281459 6 6 0 -2.463511 -0.978841 1.038139 7 1 0 0.059777 -2.232467 1.054859 8 1 0 -2.139763 -1.617775 -1.070607 9 1 0 -2.151298 -2.963470 0.084382 10 1 0 0.284248 0.109495 2.046460 11 1 0 0.112886 1.526596 0.994085 12 1 0 -2.050704 0.749336 2.295762 13 1 0 -2.221099 1.134233 0.573470 14 1 0 -2.467567 -1.536041 1.992470 15 1 0 -3.518242 -0.807358 0.764231 16 1 0 -0.216290 0.060558 -1.032581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491182 0.000000 3 C 2.345906 1.363111 0.000000 4 C 3.136622 2.345930 1.491177 0.000000 5 C 2.688172 2.716243 2.333044 1.583397 0.000000 6 C 1.583392 2.333055 2.716218 2.688175 1.560321 7 H 2.210765 1.083023 2.158485 2.732939 3.227789 8 H 1.102105 2.190937 2.625998 3.607773 3.122705 9 H 1.099549 2.192054 3.326605 4.094829 3.594020 10 H 3.607790 2.626031 2.190935 1.102103 2.227076 11 H 4.094820 3.326626 2.192052 1.099550 2.223937 12 H 3.570079 3.588824 3.293371 2.189776 1.103128 13 H 3.147926 3.372658 2.725708 2.185515 1.105093 14 H 2.185511 2.725702 3.372622 3.147923 2.177097 15 H 2.189775 3.293388 3.588810 3.570085 2.176839 16 H 2.732876 2.158476 1.083030 2.210754 2.817555 6 7 8 9 10 6 C 0.000000 7 H 2.817594 0.000000 8 H 2.227074 3.119844 0.000000 9 H 2.223934 2.522904 1.773423 0.000000 10 H 3.122717 2.553124 4.309918 4.384604 0.000000 11 H 3.594019 3.759929 4.384570 5.110263 1.773424 12 H 2.176838 3.858124 4.116259 4.322644 2.433834 13 H 2.177100 4.094973 3.206735 4.127379 3.081647 14 H 1.105095 2.784167 3.081651 2.403826 3.206741 15 H 1.103128 3.862334 2.433847 2.641884 4.116268 16 H 3.227729 3.113131 2.553037 3.759868 3.119844 11 12 13 14 15 11 H 0.000000 12 H 2.641896 0.000000 13 H 2.403820 1.772984 0.000000 14 H 4.127379 2.342800 3.033920 0.000000 15 H 4.322646 2.631075 2.342807 1.772983 0.000000 16 H 2.522895 3.862300 2.784140 4.094913 3.858070 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 -1.557002 -0.205734 -0.188000 2 6 0 -0.571476 -1.174963 0.371429 3 6 0 0.571431 -1.174961 -0.371427 4 6 0 1.557004 -0.205782 0.187989 5 6 0 0.771643 1.135299 -0.115087 6 6 0 -0.771607 1.135316 0.115097 7 1 0 -0.588503 -1.344037 1.441037 8 1 0 -1.741666 -0.314869 -1.269029 9 1 0 -2.535925 -0.204090 0.312714 10 1 0 1.741686 -0.314925 1.269012 11 1 0 2.535917 -0.204165 -0.312747 12 1 0 1.215944 1.934328 0.502199 13 1 0 0.965474 1.401159 -1.170066 14 1 0 -0.965425 1.401159 1.170084 15 1 0 -1.215888 1.934373 -0.502166 16 1 0 0.588423 -1.343989 -1.441050 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2766269 4.2004027 2.7266766 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 147.5451607142 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000044 -0.000006 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) = 0.769256028527E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-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 0.000005609 0.000082614 0.000084792 2 6 0.000018958 -0.000069514 0.000067041 3 6 -0.000005877 0.000065566 -0.000077499 4 6 -0.000109065 -0.000042817 -0.000027263 5 6 0.000109377 0.000064645 0.000025194 6 6 -0.000014028 -0.000101675 -0.000076799 7 1 -0.000021431 0.000023775 -0.000034380 8 1 -0.000009869 -0.000002103 -0.000019812 9 1 -0.000010613 -0.000007093 -0.000009235 10 1 0.000013115 0.000000520 0.000018601 11 1 0.000006956 0.000007892 0.000011428 12 1 -0.000005449 -0.000013152 -0.000014471 13 1 -0.000007254 -0.000000444 -0.000012295 14 1 0.000006883 0.000000761 0.000011951 15 1 0.000015983 0.000009151 0.000008167 16 1 0.000006707 -0.000018127 0.000044579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109377 RMS 0.000043069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083399 RMS 0.000016955 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= -4.96D-07 DEPred=-4.48D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 7.71D-03 DXMaxT set to 1.32D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00160 0.00753 0.01273 0.01582 0.02566 Eigenvalues --- 0.02792 0.03760 0.04710 0.04878 0.05245 Eigenvalues --- 0.05585 0.06115 0.06520 0.06828 0.07025 Eigenvalues --- 0.07310 0.07789 0.08596 0.09208 0.10166 Eigenvalues --- 0.12497 0.13188 0.13611 0.14970 0.18274 Eigenvalues --- 0.21945 0.27382 0.29567 0.29820 0.30835 Eigenvalues --- 0.31315 0.31383 0.31385 0.31390 0.31412 Eigenvalues --- 0.31466 0.31471 0.31509 0.32133 0.33491 Eigenvalues --- 0.36139 0.63475 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.21321878D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20071 -0.17182 -0.05452 0.01636 0.00927 Iteration 1 RMS(Cart)= 0.00022465 RMS(Int)= 0.00000323 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81793 -0.00001 -0.00001 -0.00002 -0.00003 2.81790 R2 2.99218 -0.00008 -0.00008 -0.00026 -0.00034 2.99183 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 2.57591 0.00003 0.00003 0.00005 0.00009 2.57599 R6 2.04662 -0.00005 -0.00005 -0.00007 -0.00012 2.04649 R7 2.81792 -0.00001 0.00000 -0.00002 -0.00002 2.81789 R8 2.04663 -0.00005 -0.00006 -0.00007 -0.00013 2.04650 R9 2.99219 -0.00008 -0.00009 -0.00027 -0.00035 2.99184 R10 2.08267 0.00002 0.00003 0.00007 0.00010 2.08277 R11 2.07785 0.00001 -0.00005 0.00008 0.00002 2.07787 R12 2.94858 0.00004 0.00018 0.00006 0.00024 2.94882 R13 2.08461 -0.00002 -0.00008 0.00000 -0.00009 2.08452 R14 2.08832 0.00001 0.00005 0.00001 0.00006 2.08838 R15 2.08833 0.00001 0.00004 0.00001 0.00006 2.08838 R16 2.08461 -0.00002 -0.00008 0.00000 -0.00008 2.08453 A1 1.72223 0.00001 -0.00010 0.00015 0.00006 1.72229 A2 1.99803 0.00000 0.00007 -0.00005 0.00002 1.99805 A3 2.00262 0.00000 0.00012 -0.00003 0.00009 2.00271 A4 1.93343 0.00000 0.00006 0.00001 0.00006 1.93349 A5 1.93175 -0.00001 0.00008 0.00001 0.00009 1.93184 A6 1.87302 -0.00001 -0.00021 -0.00007 -0.00027 1.87275 A7 1.92803 -0.00002 -0.00005 -0.00007 -0.00012 1.92791 A8 2.05058 0.00000 -0.00005 0.00008 0.00003 2.05062 A9 2.15484 0.00001 0.00006 0.00002 0.00008 2.15492 A10 1.92807 -0.00002 -0.00006 -0.00008 -0.00014 1.92793 A11 2.15481 0.00001 0.00006 0.00004 0.00010 2.15491 A12 2.05056 0.00001 -0.00005 0.00009 0.00004 2.05061 A13 1.72222 0.00001 -0.00010 0.00015 0.00006 1.72228 A14 1.99804 0.00000 0.00007 -0.00005 0.00001 1.99805 A15 2.00263 0.00000 0.00012 -0.00003 0.00009 2.00272 A16 1.93343 0.00000 0.00006 0.00001 0.00006 1.93349 A17 1.93175 -0.00001 0.00008 0.00001 0.00009 1.93184 A18 1.87302 -0.00001 -0.00020 -0.00007 -0.00027 1.87275 A19 2.05143 0.00000 -0.00010 -0.00003 -0.00011 2.05132 A20 1.88242 0.00001 0.00023 0.00003 0.00026 1.88268 A21 1.87496 0.00000 0.00006 0.00006 0.00011 1.87507 A22 1.89209 -0.00001 -0.00004 -0.00008 -0.00012 1.89197 A23 1.89053 0.00000 -0.00009 -0.00005 -0.00014 1.89038 A24 1.86429 0.00000 -0.00006 0.00008 0.00002 1.86432 A25 2.05143 0.00000 -0.00010 -0.00003 -0.00011 2.05132 A26 1.87495 0.00000 0.00006 0.00006 0.00011 1.87507 A27 1.88242 0.00001 0.00023 0.00003 0.00025 1.88268 A28 1.89052 0.00000 -0.00009 -0.00005 -0.00014 1.89038 A29 1.89210 -0.00001 -0.00004 -0.00008 -0.00013 1.89197 A30 1.86429 0.00000 -0.00006 0.00009 0.00003 1.86432 D1 -1.16649 -0.00001 -0.00017 0.00001 -0.00016 -1.16665 D2 1.43506 -0.00001 -0.00022 0.00007 -0.00015 1.43491 D3 0.88655 0.00000 -0.00013 0.00008 -0.00005 0.88650 D4 -2.79509 0.00000 -0.00018 0.00015 -0.00004 -2.79512 D5 3.06374 -0.00001 -0.00025 -0.00008 -0.00034 3.06340 D6 -0.61790 0.00000 -0.00031 -0.00002 -0.00032 -0.61822 D7 0.70414 0.00000 0.00032 -0.00004 0.00028 0.70442 D8 -1.43139 0.00001 0.00046 0.00000 0.00046 -1.43094 D9 2.84791 0.00000 0.00039 -0.00015 0.00024 2.84816 D10 -1.39745 0.00000 0.00027 -0.00007 0.00021 -1.39724 D11 2.75021 0.00000 0.00041 -0.00003 0.00038 2.75059 D12 0.74633 -0.00001 0.00034 -0.00017 0.00017 0.74649 D13 2.81029 0.00001 0.00044 0.00001 0.00045 2.81074 D14 0.67476 0.00001 0.00058 0.00005 0.00063 0.67538 D15 -1.32912 0.00000 0.00051 -0.00010 0.00041 -1.32871 D16 1.60819 0.00000 0.00011 -0.00016 -0.00004 1.60815 D17 -0.95490 0.00000 0.00021 -0.00026 -0.00005 -0.95495 D18 -0.95492 0.00000 0.00022 -0.00025 -0.00003 -0.95496 D19 2.76516 0.00000 0.00031 -0.00035 -0.00004 2.76513 D20 -1.16650 -0.00001 -0.00017 0.00001 -0.00016 -1.16666 D21 0.88653 0.00000 -0.00013 0.00008 -0.00005 0.88648 D22 3.06374 -0.00001 -0.00026 -0.00008 -0.00034 3.06339 D23 1.43502 -0.00001 -0.00022 0.00009 -0.00013 1.43489 D24 -2.79513 0.00000 -0.00019 0.00016 -0.00002 -2.79515 D25 -0.61792 0.00000 -0.00031 0.00000 -0.00031 -0.61824 D26 0.70411 0.00000 0.00033 -0.00003 0.00030 0.70442 D27 2.84788 0.00000 0.00040 -0.00013 0.00027 2.84815 D28 -1.43142 0.00001 0.00048 0.00001 0.00048 -1.43094 D29 -1.39747 0.00000 0.00029 -0.00006 0.00023 -1.39724 D30 0.74629 -0.00001 0.00036 -0.00016 0.00020 0.74649 D31 2.75018 0.00000 0.00043 -0.00002 0.00041 2.75059 D32 2.81026 0.00001 0.00045 0.00002 0.00048 2.81074 D33 -1.32916 0.00000 0.00052 -0.00008 0.00044 -1.32872 D34 0.67472 0.00001 0.00060 0.00006 0.00066 0.67538 D35 -0.60108 0.00000 -0.00047 0.00011 -0.00036 -0.60144 D36 1.52646 0.00000 -0.00053 0.00013 -0.00040 1.52606 D37 -2.73992 0.00000 -0.00067 0.00016 -0.00051 -2.74043 D38 -2.73990 0.00000 -0.00068 0.00016 -0.00052 -2.74043 D39 -0.61237 0.00000 -0.00074 0.00018 -0.00057 -0.61293 D40 1.40444 -0.00001 -0.00088 0.00021 -0.00067 1.40377 D41 1.52647 0.00000 -0.00054 0.00013 -0.00041 1.52606 D42 -2.62918 0.00000 -0.00060 0.00015 -0.00045 -2.62964 D43 -0.61237 0.00000 -0.00074 0.00018 -0.00056 -0.61293 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000844 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-7.002413D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4912 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5834 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.1021 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0995 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3631 -DE/DX = 0.0 ! ! R6 R(2,7) 1.083 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4912 -DE/DX = 0.0 ! ! R8 R(3,16) 1.083 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5834 -DE/DX = -0.0001 ! ! R10 R(4,10) 1.1021 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0996 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5603 -DE/DX = 0.0 ! ! R13 R(5,12) 1.1031 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1051 -DE/DX = 0.0 ! ! R15 R(6,14) 1.1051 -DE/DX = 0.0 ! ! R16 R(6,15) 1.1031 -DE/DX = 0.0 ! ! A1 A(2,1,6) 98.6767 -DE/DX = 0.0 ! ! A2 A(2,1,8) 114.4789 -DE/DX = 0.0 ! ! A3 A(2,1,9) 114.7418 -DE/DX = 0.0 ! ! A4 A(6,1,8) 110.7776 -DE/DX = 0.0 ! ! A5 A(6,1,9) 110.6813 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3163 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.4681 -DE/DX = 0.0 ! ! A8 A(1,2,7) 117.4898 -DE/DX = 0.0 ! ! A9 A(3,2,7) 123.4633 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.4702 -DE/DX = 0.0 ! ! A11 A(2,3,16) 123.4617 -DE/DX = 0.0 ! ! A12 A(4,3,16) 117.4887 -DE/DX = 0.0 ! ! A13 A(3,4,5) 98.6761 -DE/DX = 0.0 ! ! A14 A(3,4,10) 114.4793 -DE/DX = 0.0 ! ! A15 A(3,4,11) 114.7421 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.7775 -DE/DX = 0.0 ! ! A17 A(5,4,11) 110.6811 -DE/DX = 0.0 ! ! A18 A(10,4,11) 107.3164 -DE/DX = 0.0 ! ! A19 A(4,5,6) 117.5384 -DE/DX = 0.0 ! ! A20 A(4,5,12) 107.8546 -DE/DX = 0.0 ! ! A21 A(4,5,13) 107.4271 -DE/DX = 0.0 ! ! A22 A(6,5,12) 108.409 -DE/DX = 0.0 ! ! A23 A(6,5,13) 108.3191 -DE/DX = 0.0 ! ! A24 A(12,5,13) 106.8161 -DE/DX = 0.0 ! ! A25 A(1,6,5) 117.5385 -DE/DX = 0.0 ! ! A26 A(1,6,14) 107.427 -DE/DX = 0.0 ! ! A27 A(1,6,15) 107.855 -DE/DX = 0.0 ! ! A28 A(5,6,14) 108.3188 -DE/DX = 0.0 ! ! A29 A(5,6,15) 108.4092 -DE/DX = 0.0 ! ! A30 A(14,6,15) 106.8159 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -66.8351 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 82.2228 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 50.7954 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) -160.1466 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) 175.5392 -DE/DX = 0.0 ! ! D6 D(9,1,2,7) -35.4029 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 40.3441 -DE/DX = 0.0 ! ! D8 D(2,1,6,14) -82.0128 -DE/DX = 0.0 ! ! D9 D(2,1,6,15) 163.1733 -DE/DX = 0.0 ! ! D10 D(8,1,6,5) -80.0678 -DE/DX = 0.0 ! ! D11 D(8,1,6,14) 157.5753 -DE/DX = 0.0 ! ! D12 D(8,1,6,15) 42.7614 -DE/DX = 0.0 ! ! D13 D(9,1,6,5) 161.0176 -DE/DX = 0.0 ! ! D14 D(9,1,6,14) 38.6607 -DE/DX = 0.0 ! ! D15 D(9,1,6,15) -76.1532 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 92.1428 -DE/DX = 0.0 ! ! D17 D(1,2,3,16) -54.7119 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -54.7131 -DE/DX = 0.0 ! ! D19 D(7,2,3,16) 158.4323 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -66.8356 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 50.7946 -DE/DX = 0.0 ! ! D22 D(2,3,4,11) 175.5391 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 82.2209 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -160.1489 -DE/DX = 0.0 ! ! D25 D(16,3,4,11) -35.4044 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 40.3427 -DE/DX = 0.0 ! ! D27 D(3,4,5,12) 163.1714 -DE/DX = 0.0 ! ! D28 D(3,4,5,13) -82.0146 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) -80.0693 -DE/DX = 0.0 ! ! D30 D(10,4,5,12) 42.7594 -DE/DX = 0.0 ! ! D31 D(10,4,5,13) 157.5734 -DE/DX = 0.0 ! ! D32 D(11,4,5,6) 161.0161 -DE/DX = 0.0 ! ! D33 D(11,4,5,12) -76.1552 -DE/DX = 0.0 ! ! D34 D(11,4,5,13) 38.6588 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -34.4392 -DE/DX = 0.0 ! ! D36 D(4,5,6,14) 87.4597 -DE/DX = 0.0 ! ! D37 D(4,5,6,15) -156.9856 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) -156.985 -DE/DX = 0.0 ! ! D39 D(12,5,6,14) -35.086 -DE/DX = 0.0 ! ! D40 D(12,5,6,15) 80.4686 -DE/DX = 0.0 ! ! D41 D(13,5,6,1) 87.46 -DE/DX = 0.0 ! ! D42 D(13,5,6,14) -150.641 -DE/DX = 0.0 ! ! D43 D(13,5,6,15) -35.0864 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.824207 -1.923664 -0.059918 2 6 0 -0.384774 -1.674920 0.239719 3 6 0 -0.050818 -0.387968 -0.060780 4 6 0 -0.211502 0.485737 1.136896 5 6 0 -1.786248 0.405613 1.281459 6 6 0 -2.463511 -0.978841 1.038139 7 1 0 0.059777 -2.232467 1.054859 8 1 0 -2.139763 -1.617775 -1.070607 9 1 0 -2.151298 -2.963470 0.084382 10 1 0 0.284248 0.109495 2.046460 11 1 0 0.112886 1.526596 0.994085 12 1 0 -2.050704 0.749336 2.295762 13 1 0 -2.221099 1.134233 0.573470 14 1 0 -2.467567 -1.536041 1.992470 15 1 0 -3.518242 -0.807358 0.764231 16 1 0 -0.216290 0.060558 -1.032581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491182 0.000000 3 C 2.345906 1.363111 0.000000 4 C 3.136622 2.345930 1.491177 0.000000 5 C 2.688172 2.716243 2.333044 1.583397 0.000000 6 C 1.583392 2.333055 2.716218 2.688175 1.560321 7 H 2.210765 1.083023 2.158485 2.732939 3.227789 8 H 1.102105 2.190937 2.625998 3.607773 3.122705 9 H 1.099549 2.192054 3.326605 4.094829 3.594020 10 H 3.607790 2.626031 2.190935 1.102103 2.227076 11 H 4.094820 3.326626 2.192052 1.099550 2.223937 12 H 3.570079 3.588824 3.293371 2.189776 1.103128 13 H 3.147926 3.372658 2.725708 2.185515 1.105093 14 H 2.185511 2.725702 3.372622 3.147923 2.177097 15 H 2.189775 3.293388 3.588810 3.570085 2.176839 16 H 2.732876 2.158476 1.083030 2.210754 2.817555 6 7 8 9 10 6 C 0.000000 7 H 2.817594 0.000000 8 H 2.227074 3.119844 0.000000 9 H 2.223934 2.522904 1.773423 0.000000 10 H 3.122717 2.553124 4.309918 4.384604 0.000000 11 H 3.594019 3.759929 4.384570 5.110263 1.773424 12 H 2.176838 3.858124 4.116259 4.322644 2.433834 13 H 2.177100 4.094973 3.206735 4.127379 3.081647 14 H 1.105095 2.784167 3.081651 2.403826 3.206741 15 H 1.103128 3.862334 2.433847 2.641884 4.116268 16 H 3.227729 3.113131 2.553037 3.759868 3.119844 11 12 13 14 15 11 H 0.000000 12 H 2.641896 0.000000 13 H 2.403820 1.772984 0.000000 14 H 4.127379 2.342800 3.033920 0.000000 15 H 4.322646 2.631075 2.342807 1.772983 0.000000 16 H 2.522895 3.862300 2.784140 4.094913 3.858070 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 -1.557002 -0.205734 -0.188000 2 6 0 -0.571476 -1.174963 0.371429 3 6 0 0.571431 -1.174961 -0.371427 4 6 0 1.557004 -0.205782 0.187989 5 6 0 0.771643 1.135299 -0.115087 6 6 0 -0.771607 1.135316 0.115097 7 1 0 -0.588503 -1.344037 1.441037 8 1 0 -1.741666 -0.314869 -1.269029 9 1 0 -2.535925 -0.204090 0.312714 10 1 0 1.741686 -0.314925 1.269012 11 1 0 2.535917 -0.204165 -0.312747 12 1 0 1.215944 1.934328 0.502199 13 1 0 0.965474 1.401159 -1.170066 14 1 0 -0.965425 1.401159 1.170084 15 1 0 -1.215888 1.934373 -0.502166 16 1 0 0.588423 -1.343989 -1.441050 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2766269 4.2004027 2.7266766 ********************************************************************** 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 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09097 -0.95250 -0.92384 -0.77460 -0.73625 1 1 C 1S 0.34135 -0.47025 -0.04246 0.38619 -0.11914 2 1PX 0.11375 -0.00598 -0.03904 -0.18962 0.00854 3 1PY 0.00506 -0.01954 0.17214 0.02508 0.24949 4 1PZ 0.03050 -0.03080 -0.00709 -0.03828 -0.03546 5 2 C 1S 0.37499 -0.18200 -0.38076 -0.23129 -0.26193 6 1PX 0.06004 0.16932 -0.10502 -0.21666 0.16877 7 1PY 0.10590 -0.07833 0.02231 0.08882 -0.01260 8 1PZ -0.07402 0.02305 0.06550 0.02145 -0.07406 9 3 C 1S 0.37500 0.18198 -0.38077 -0.23127 0.26194 10 1PX -0.06004 0.16933 0.10501 0.21667 0.16876 11 1PY 0.10590 0.07832 0.02231 0.08882 0.01260 12 1PZ 0.07402 0.02305 -0.06550 -0.02145 -0.07406 13 4 C 1S 0.34135 0.47025 -0.04248 0.38619 0.11912 14 1PX -0.11375 -0.00598 0.03904 0.18962 0.00852 15 1PY 0.00506 0.01955 0.17213 0.02506 -0.24949 16 1PZ -0.03050 -0.03080 0.00709 0.03827 -0.03546 17 5 C 1S 0.33819 0.24893 0.42344 -0.14146 -0.36288 18 1PX -0.04323 0.15116 -0.08169 0.17074 -0.18385 19 1PY -0.08331 -0.07922 0.10699 -0.13418 -0.10504 20 1PZ 0.01374 0.00539 0.00850 0.01973 0.03061 21 6 C 1S 0.33819 -0.24891 0.42345 -0.14144 0.36289 22 1PX 0.04323 0.15117 0.08169 -0.17075 -0.18384 23 1PY -0.08331 0.07922 0.10698 -0.13417 0.10505 24 1PZ -0.01375 0.00539 -0.00849 -0.01973 0.03061 25 7 H 1S 0.13537 -0.06788 -0.14496 -0.10096 -0.16700 26 8 H 1S 0.13564 -0.19570 -0.02142 0.21279 -0.04753 27 9 H 1S 0.11738 -0.21933 -0.00237 0.26417 -0.06809 28 10 H 1S 0.13564 0.19570 -0.02143 0.21279 0.04751 29 11 H 1S 0.11738 0.21934 -0.00238 0.26417 0.06808 30 12 H 1S 0.12493 0.11742 0.22145 -0.07453 -0.24661 31 13 H 1S 0.13850 0.11457 0.19538 -0.07527 -0.21549 32 14 H 1S 0.13850 -0.11457 0.19539 -0.07526 0.21549 33 15 H 1S 0.12493 -0.11741 0.22145 -0.07452 0.24661 34 16 H 1S 0.13538 0.06788 -0.14496 -0.10095 0.16700 6 7 8 9 10 O O O O O Eigenvalues -- -0.70460 -0.56713 -0.55649 -0.55600 -0.53037 1 1 C 1S -0.15956 -0.03200 0.01206 0.03734 -0.03793 2 1PX 0.07969 -0.29774 -0.11551 -0.08078 0.45735 3 1PY 0.01434 -0.08899 -0.03484 -0.09131 -0.15825 4 1PZ 0.23945 0.14662 -0.39347 0.13909 -0.03137 5 2 C 1S 0.25709 0.11954 0.02001 -0.10451 0.13086 6 1PX -0.01065 -0.08162 0.21356 -0.04372 -0.22131 7 1PY -0.01443 -0.23126 -0.18011 0.05480 0.09434 8 1PZ 0.31622 0.19243 -0.18628 -0.18593 -0.24505 9 3 C 1S -0.25708 0.11952 0.02015 0.10451 -0.13087 10 1PX -0.01065 0.08163 -0.21363 -0.04341 -0.22133 11 1PY 0.01442 -0.23124 -0.18019 -0.05461 -0.09432 12 1PZ 0.31622 -0.19240 0.18602 -0.18623 -0.24505 13 4 C 1S 0.15957 -0.03199 0.01201 -0.03737 0.03793 14 1PX 0.07971 0.29776 0.11542 -0.08086 0.45735 15 1PY -0.01435 -0.08902 -0.03472 0.09133 0.15825 16 1PZ 0.23945 -0.14667 0.39366 0.13851 -0.03138 17 5 C 1S -0.14218 -0.02790 -0.02336 0.03521 -0.08443 18 1PX -0.03840 0.16706 0.02197 0.08087 -0.00298 19 1PY -0.03918 0.30658 0.23076 0.06059 0.02515 20 1PZ 0.17968 -0.08430 0.17321 0.46187 -0.00302 21 6 C 1S 0.14218 -0.02788 -0.02340 -0.03519 0.08443 22 1PX -0.03840 -0.16708 -0.02185 0.08085 -0.00298 23 1PY 0.03918 0.30660 0.23067 -0.06083 -0.02516 24 1PZ 0.17968 0.08418 -0.17258 0.46213 -0.00301 25 7 H 1S 0.31313 0.22358 -0.09210 -0.17899 -0.10509 26 8 H 1S -0.23033 -0.06438 0.28617 -0.05936 -0.03809 27 9 H 1S -0.05129 0.21683 -0.04664 0.11483 -0.32561 28 10 H 1S 0.23033 -0.06440 0.28625 0.05895 0.03809 29 11 H 1S 0.05129 0.21687 -0.04679 -0.11470 0.32561 30 12 H 1S -0.03000 0.15653 0.18261 0.25839 -0.03074 31 13 H 1S -0.18464 0.11837 -0.08559 -0.27115 -0.03275 32 14 H 1S 0.18464 0.11830 -0.08522 0.27130 0.03275 33 15 H 1S 0.03000 0.15660 0.18226 -0.25859 0.03073 34 16 H 1S -0.31313 0.22354 -0.09185 0.17917 0.10508 11 12 13 14 15 O O O O O Eigenvalues -- -0.47995 -0.45377 -0.45103 -0.43784 -0.42909 1 1 C 1S 0.01958 0.03881 0.01761 -0.08089 0.02921 2 1PX -0.01274 0.04476 -0.09684 -0.19173 0.22919 3 1PY -0.29663 0.13635 -0.27895 -0.34533 -0.17912 4 1PZ -0.09236 0.43441 0.12643 0.11817 0.10354 5 2 C 1S -0.00733 -0.05825 0.01108 0.05119 0.02576 6 1PX -0.29523 -0.03939 0.03952 -0.15395 -0.22994 7 1PY 0.01259 0.10312 0.10049 -0.03310 0.25009 8 1PZ 0.15606 -0.11489 -0.36681 -0.13494 -0.05911 9 3 C 1S -0.00734 0.05826 0.01103 -0.05119 0.02576 10 1PX 0.29522 -0.03940 -0.03947 -0.15394 0.22995 11 1PY 0.01259 -0.10303 0.10055 0.03314 0.25008 12 1PZ -0.15606 -0.11461 0.36692 -0.13493 0.05912 13 4 C 1S 0.01958 -0.03879 0.01764 0.08089 0.02921 14 1PX 0.01273 0.04484 0.09679 -0.19174 -0.22917 15 1PY -0.29662 -0.13661 -0.27885 0.34532 -0.17913 16 1PZ 0.09233 0.43431 -0.12679 0.11818 -0.10356 17 5 C 1S 0.01960 0.00760 -0.03139 0.00848 -0.06270 18 1PX -0.48374 -0.05302 -0.13228 0.01444 0.25863 19 1PY 0.08708 0.17772 0.16726 -0.41408 0.21367 20 1PZ 0.09639 -0.20754 -0.24038 -0.06545 0.21678 21 6 C 1S 0.01960 -0.00763 -0.03138 -0.00848 -0.06270 22 1PX 0.48374 -0.05289 0.13232 0.01442 -0.25863 23 1PY 0.08709 -0.17757 0.16740 0.41409 0.21365 24 1PZ -0.09637 -0.20735 0.24055 -0.06545 -0.21678 25 7 H 1S 0.11963 -0.13267 -0.30029 -0.06460 -0.06978 26 8 H 1S 0.10756 -0.32965 -0.06527 -0.08366 -0.08590 27 9 H 1S -0.01367 0.14664 0.12629 0.13786 -0.11567 28 10 H 1S 0.10754 0.32960 -0.06553 0.08366 -0.08591 29 11 H 1S -0.01365 -0.14655 0.12641 -0.13788 -0.11565 30 12 H 1S -0.04978 -0.00195 -0.07198 -0.26688 0.27959 31 13 H 1S -0.10684 0.18790 0.17365 -0.02026 -0.13031 32 14 H 1S -0.10682 -0.18776 0.17380 0.02026 -0.13032 33 15 H 1S -0.04978 0.00189 -0.07198 0.26690 0.27957 34 16 H 1S 0.11962 0.13245 -0.30040 0.06460 -0.06979 16 17 18 19 20 O O V V V Eigenvalues -- -0.41324 -0.30176 0.02253 0.13621 0.14475 1 1 C 1S -0.00422 -0.05844 -0.08463 0.15386 0.04081 2 1PX 0.16913 -0.13735 -0.09725 0.15691 0.01596 3 1PY -0.10996 0.02496 0.14255 0.44565 0.47640 4 1PZ -0.25357 -0.05748 -0.04474 0.05510 -0.00770 5 2 C 1S -0.01898 -0.04833 0.11446 0.07342 0.09299 6 1PX -0.15570 0.30946 -0.24271 -0.11365 -0.21654 7 1PY 0.03918 0.52697 -0.56985 -0.00793 0.15164 8 1PZ 0.10396 0.21530 -0.18635 -0.05711 -0.06472 9 3 C 1S -0.01898 -0.04833 -0.11446 0.07344 -0.09297 10 1PX 0.15570 -0.30944 -0.24271 0.11369 -0.21652 11 1PY 0.03918 0.52699 0.56986 -0.00791 -0.15163 12 1PZ -0.10396 -0.21527 -0.18632 0.05712 -0.06471 13 4 C 1S -0.00422 -0.05844 0.08463 0.15387 -0.04078 14 1PX -0.16912 0.13735 -0.09726 -0.15690 0.01592 15 1PY -0.10996 0.02495 -0.14255 0.44574 -0.47632 16 1PZ 0.25356 0.05748 -0.04474 -0.05509 -0.00771 17 5 C 1S -0.04096 -0.07798 -0.03895 -0.14390 0.21518 18 1PX 0.19446 -0.05877 -0.08907 -0.15715 0.03075 19 1PY 0.05154 0.14609 0.10895 0.39505 -0.34755 20 1PZ -0.34644 -0.03318 -0.01237 -0.08361 0.12522 21 6 C 1S -0.04096 -0.07798 0.03894 -0.14386 -0.21521 22 1PX -0.19446 0.05877 -0.08908 0.15715 0.03079 23 1PY 0.05153 0.14609 -0.10895 0.39497 0.34762 24 1PZ 0.34645 0.03318 -0.01237 0.08360 0.12525 25 7 H 1S 0.08349 0.10693 0.02048 -0.01045 0.01560 26 8 H 1S 0.19988 0.05361 -0.05792 0.02093 0.01779 27 9 H 1S -0.22919 0.07073 0.00889 -0.00819 -0.03267 28 10 H 1S 0.19987 0.05361 0.05792 0.02094 -0.01778 29 11 H 1S -0.22919 0.07073 -0.00889 -0.00819 0.03267 30 12 H 1S -0.08767 0.01654 0.06461 -0.13062 -0.00028 31 13 H 1S 0.29789 0.00877 -0.00965 -0.04788 0.05484 32 14 H 1S 0.29789 0.00877 0.00965 -0.04787 -0.05485 33 15 H 1S -0.08767 0.01654 -0.06461 -0.13062 0.00025 34 16 H 1S 0.08348 0.10694 -0.02049 -0.01045 -0.01560 21 22 23 24 25 V V V V V Eigenvalues -- 0.15235 0.18095 0.18709 0.19857 0.20902 1 1 C 1S 0.02624 0.20444 -0.18407 -0.03184 -0.02860 2 1PX 0.10876 0.34148 -0.34726 -0.14217 -0.20916 3 1PY 0.10157 -0.03062 0.18464 0.00537 0.04933 4 1PZ -0.00574 0.16969 -0.21195 0.21376 0.31979 5 2 C 1S 0.00555 -0.03271 0.24592 -0.02646 0.06950 6 1PX 0.02607 0.31672 -0.31408 -0.13564 -0.01581 7 1PY -0.08405 -0.30806 0.19733 -0.04223 0.01050 8 1PZ -0.02973 -0.00199 -0.17437 0.15059 0.02517 9 3 C 1S -0.00555 0.03266 0.24594 0.02645 0.06948 10 1PX 0.02607 0.31667 0.31415 -0.13564 0.01582 11 1PY 0.08405 0.30801 0.19739 0.04222 0.01048 12 1PZ -0.02972 -0.00202 0.17438 0.15060 -0.02522 13 4 C 1S -0.02623 -0.20439 -0.18412 0.03184 -0.02858 14 1PX 0.10875 0.34141 0.34735 -0.14218 0.20915 15 1PY -0.10156 0.03058 0.18464 -0.00537 0.04932 16 1PZ -0.00574 0.16963 0.21199 0.21378 -0.31983 17 5 C 1S -0.19455 0.15257 0.05345 -0.07492 0.02358 18 1PX 0.62784 -0.05743 0.03662 0.12665 -0.03543 19 1PY -0.02310 -0.18635 -0.08400 0.15282 -0.06677 20 1PZ -0.09850 0.15879 0.06414 0.26283 -0.21675 21 6 C 1S 0.19454 -0.15259 0.05342 0.07492 0.02359 22 1PX 0.62784 -0.05741 -0.03663 0.12664 0.03544 23 1PY 0.02309 0.18638 -0.08396 -0.15283 -0.06682 24 1PZ -0.09850 0.15881 -0.06412 0.26281 0.21681 25 7 H 1S 0.01585 -0.01622 -0.00195 -0.15277 -0.09081 26 8 H 1S -0.01159 0.06991 -0.11281 0.23681 0.32959 27 9 H 1S 0.13523 0.07653 -0.07498 -0.21697 -0.31874 28 10 H 1S 0.01159 -0.06989 -0.11283 -0.23682 0.32961 29 11 H 1S -0.13522 -0.07651 -0.07499 0.21699 -0.31877 30 12 H 1S -0.04554 -0.07712 -0.04570 -0.26591 0.16998 31 13 H 1S -0.07396 0.11031 0.04636 0.27964 -0.21030 32 14 H 1S 0.07396 -0.11033 0.04633 -0.27963 -0.21037 33 15 H 1S 0.04553 0.07713 -0.04569 0.26590 0.17005 34 16 H 1S -0.01585 0.01623 -0.00194 0.15279 -0.09085 26 27 28 29 30 V V V V V Eigenvalues -- 0.21051 0.22235 0.22953 0.23295 0.23442 1 1 C 1S -0.05574 -0.08002 -0.27448 -0.17794 -0.14669 2 1PX 0.00556 0.13051 0.11711 0.07580 -0.06087 3 1PY -0.00165 0.08165 0.04030 0.08939 -0.00300 4 1PZ -0.25850 -0.17650 -0.08756 0.14660 0.17637 5 2 C 1S 0.06212 0.01160 0.34089 0.07122 0.05828 6 1PX 0.09924 -0.06528 0.05899 -0.04880 0.13606 7 1PY 0.09999 0.00674 0.04050 -0.00286 0.06534 8 1PZ -0.24336 -0.04152 0.12599 0.04267 -0.25957 9 3 C 1S -0.06212 0.01163 -0.34092 0.07119 -0.05828 10 1PX 0.09923 0.06527 0.05899 0.04882 0.13605 11 1PY -0.09998 0.00674 -0.04050 -0.00287 -0.06533 12 1PZ -0.24337 0.04152 0.12602 -0.04270 -0.25958 13 4 C 1S 0.05574 -0.08004 0.27452 -0.17789 0.14673 14 1PX 0.00553 -0.13050 0.11711 -0.07579 -0.06085 15 1PY 0.00164 0.08166 -0.04031 0.08939 0.00298 16 1PZ -0.25843 0.17649 -0.08754 -0.14657 0.17642 17 5 C 1S -0.01063 -0.15373 -0.05179 -0.27651 -0.29546 18 1PX 0.00468 -0.12745 -0.06749 -0.10979 -0.03708 19 1PY 0.15435 -0.16036 0.01813 -0.11632 -0.14790 20 1PZ 0.27428 -0.32656 0.02214 0.24520 -0.00181 21 6 C 1S 0.01063 -0.15373 0.05179 -0.27643 0.29552 22 1PX 0.00466 0.12745 -0.06748 0.10977 -0.03709 23 1PY -0.15434 -0.16037 -0.01813 -0.11628 0.14793 24 1PZ 0.27422 0.32657 0.02217 -0.24519 -0.00175 25 7 H 1S 0.21834 0.02645 -0.37475 -0.11268 0.20980 26 8 H 1S -0.21420 -0.09038 0.11518 0.25012 0.24468 27 9 H 1S 0.17592 0.23671 0.31175 0.10000 -0.01963 28 10 H 1S 0.21413 -0.09036 -0.11523 0.25007 -0.24475 29 11 H 1S -0.17587 0.23672 -0.31177 0.09997 0.01962 30 12 H 1S -0.25420 0.41692 0.04303 0.13773 0.28969 31 13 H 1S 0.24266 -0.14702 0.06000 0.39691 0.22647 32 14 H 1S -0.24261 -0.14703 -0.06002 0.39683 -0.22655 33 15 H 1S 0.25416 0.41693 -0.04301 0.13766 -0.28971 34 16 H 1S -0.21834 0.02643 0.37480 -0.11268 -0.20980 31 32 33 34 V V V V Eigenvalues -- 0.23513 0.23610 0.23947 0.25424 1 1 C 1S -0.10569 0.34908 -0.25468 -0.09001 2 1PX -0.09873 -0.16172 0.23136 0.01253 3 1PY 0.07547 0.00253 -0.00746 0.01324 4 1PZ 0.17136 -0.02839 0.07780 0.12079 5 2 C 1S 0.22593 -0.07899 -0.31631 -0.24605 6 1PX 0.21752 0.07512 -0.24956 -0.02049 7 1PY 0.04574 -0.03133 0.02063 0.04754 8 1PZ -0.24949 -0.02298 0.02711 -0.40017 9 3 C 1S -0.22592 -0.07898 0.31631 -0.24603 10 1PX 0.21752 -0.07512 -0.24957 0.02051 11 1PY -0.04573 -0.03132 -0.02063 0.04751 12 1PZ -0.24950 0.02297 0.02709 0.40013 13 4 C 1S 0.10567 0.34905 0.25470 -0.09001 14 1PX -0.09875 0.16170 0.23137 -0.01254 15 1PY -0.07546 0.00252 0.00744 0.01324 16 1PZ 0.17137 0.02839 0.07780 -0.12078 17 5 C 1S 0.25145 -0.21814 0.09864 -0.01256 18 1PX 0.03387 -0.13659 -0.05310 0.00084 19 1PY 0.17302 -0.06535 0.08084 -0.00920 20 1PZ -0.10151 0.04044 -0.01157 0.02518 21 6 C 1S -0.25147 -0.21815 -0.09865 -0.01256 22 1PX 0.03387 0.13660 -0.05310 -0.00084 23 1PY -0.17303 -0.06535 -0.08084 -0.00920 24 1PZ -0.10152 -0.04044 -0.01157 -0.02519 25 7 H 1S 0.06181 0.08824 0.21001 0.48448 26 8 H 1S 0.20406 -0.27137 0.24567 0.13265 27 9 H 1S -0.08220 -0.32668 0.27801 0.01112 28 10 H 1S -0.20405 -0.27137 -0.24568 0.13264 29 11 H 1S 0.08222 -0.32665 -0.27801 0.01112 30 12 H 1S -0.21432 0.19333 -0.07923 0.00054 31 13 H 1S -0.28027 0.20032 -0.06892 0.01886 32 14 H 1S 0.28028 0.20034 0.06892 0.01887 33 15 H 1S 0.21433 0.19335 0.07923 0.00054 34 16 H 1S -0.06183 0.08822 -0.21002 0.48442 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09056 2 1PX -0.05318 1.04572 3 1PY 0.00516 -0.00391 0.96816 4 1PZ -0.02291 -0.03872 0.00908 1.12829 5 2 C 1S 0.23095 0.29407 -0.36064 0.16707 1.11842 6 1PX -0.32620 -0.28061 0.48930 -0.20636 -0.03188 7 1PY 0.19775 0.22912 -0.06104 0.15760 -0.05313 8 1PZ -0.17998 -0.18943 0.26732 -0.02815 0.05232 9 3 C 1S -0.01102 -0.00678 0.01896 0.01273 0.31086 10 1PX 0.00485 -0.00085 0.01243 0.01373 -0.39915 11 1PY 0.01463 0.03352 -0.07607 -0.02201 -0.10422 12 1PZ 0.00530 -0.01805 0.02194 0.00298 0.28231 13 4 C 1S 0.00389 0.00297 -0.04685 0.00042 -0.01102 14 1PX -0.00297 -0.00199 0.04680 -0.00049 0.00679 15 1PY -0.04685 -0.04680 0.03179 -0.01473 0.01896 16 1PZ -0.00042 -0.00049 0.01473 0.00140 -0.01272 17 5 C 1S -0.00167 -0.01339 0.00379 0.00686 -0.00920 18 1PX 0.00958 0.02851 0.03417 0.00013 0.01893 19 1PY 0.01607 0.00916 -0.00197 0.00489 -0.00746 20 1PZ 0.00775 -0.00121 0.00622 0.00042 -0.00318 21 6 C 1S 0.18637 0.22126 0.36053 0.07485 -0.00305 22 1PX -0.18216 -0.10279 -0.30816 -0.06936 0.00409 23 1PY -0.37482 -0.35248 -0.53193 -0.12571 0.00349 24 1PZ -0.08869 -0.08245 -0.15548 0.03219 -0.00781 25 7 H 1S -0.01448 -0.01590 0.02425 -0.01879 0.57484 26 8 H 1S 0.51402 -0.11039 -0.07362 -0.82866 0.00543 27 9 H 1S 0.52143 -0.72856 0.01128 0.41200 -0.00653 28 10 H 1S 0.00342 0.00543 -0.00960 0.00141 -0.01443 29 11 H 1S -0.00101 -0.00289 0.01124 0.00001 0.03956 30 12 H 1S 0.03652 0.03507 0.04065 0.00875 0.00140 31 13 H 1S 0.00358 0.00576 0.00572 0.00297 0.00171 32 14 H 1S -0.00160 -0.00224 -0.01001 -0.00692 0.00088 33 15 H 1S -0.00863 -0.00869 0.00503 -0.00090 0.03769 34 16 H 1S -0.01140 -0.00309 0.01884 -0.00367 -0.00908 6 7 8 9 10 6 1PX 1.01771 7 1PY 0.05486 0.97539 8 1PZ 0.01540 0.01262 1.06713 9 3 C 1S 0.39915 -0.10422 -0.28231 1.11842 10 1PX -0.48411 -0.20468 0.28727 0.03187 1.01770 11 1PY 0.20470 0.85494 0.19699 -0.05313 -0.05486 12 1PZ 0.28729 -0.19695 -0.13889 -0.05232 0.01539 13 4 C 1S -0.00486 0.01463 -0.00530 0.23096 0.32621 14 1PX -0.00085 -0.03351 -0.01805 -0.29409 -0.28064 15 1PY -0.01242 -0.07607 -0.02194 -0.36063 -0.48929 16 1PZ 0.01373 0.02200 0.00298 -0.16707 -0.20636 17 5 C 1S -0.01726 -0.07267 -0.00867 -0.00305 0.00912 18 1PX -0.03668 -0.04528 -0.02067 -0.00409 0.00460 19 1PY 0.04771 0.13071 0.02864 0.00349 0.02354 20 1PZ -0.00341 -0.01139 0.00187 0.00781 0.01523 21 6 C 1S -0.00913 0.00096 -0.00778 -0.00920 0.01726 22 1PX 0.00460 0.00222 -0.00025 -0.01893 -0.03668 23 1PY -0.02354 -0.05254 -0.01774 -0.00746 -0.04770 24 1PZ 0.01523 0.02090 0.00647 0.00318 -0.00341 25 7 H 1S -0.00100 -0.09569 0.79192 -0.00908 0.01384 26 8 H 1S -0.00053 -0.02658 0.00252 -0.01443 -0.00679 27 9 H 1S 0.01511 0.02179 0.00754 0.03956 -0.04719 28 10 H 1S 0.00679 0.04856 0.02001 0.00543 0.00053 29 11 H 1S 0.04719 0.00225 -0.01956 -0.00653 -0.01511 30 12 H 1S 0.01640 0.04808 0.00707 0.03769 0.04475 31 13 H 1S 0.00136 -0.00261 -0.00072 0.00088 -0.00224 32 14 H 1S 0.00224 0.00336 -0.00027 0.00171 -0.00136 33 15 H 1S -0.04475 -0.00882 -0.02154 0.00140 -0.01640 34 16 H 1S -0.01384 0.01765 0.02063 0.57483 0.00098 11 12 13 14 15 11 1PY 0.97539 12 1PZ -0.01262 1.06713 13 4 C 1S 0.19774 0.17997 1.09056 14 1PX -0.22911 -0.18944 0.05319 1.04572 15 1PY -0.06100 -0.26730 0.00516 0.00391 0.96816 16 1PZ -0.15758 -0.02815 0.02291 -0.03872 -0.00908 17 5 C 1S 0.00097 0.00777 0.18637 -0.22125 0.36053 18 1PX -0.00223 -0.00025 0.18215 -0.10278 0.30815 19 1PY -0.05255 0.01774 -0.37483 0.35247 -0.53195 20 1PZ -0.02090 0.00647 0.08868 -0.08244 0.15548 21 6 C 1S -0.07267 0.00867 -0.00167 0.01339 0.00379 22 1PX 0.04528 -0.02066 -0.00958 0.02850 -0.03417 23 1PY 0.13071 -0.02863 0.01607 -0.00916 -0.00196 24 1PZ 0.01139 0.00187 -0.00775 -0.00121 -0.00622 25 7 H 1S 0.01764 -0.02063 -0.01140 0.00309 0.01884 26 8 H 1S 0.04857 -0.02001 0.00342 -0.00543 -0.00960 27 9 H 1S 0.00224 0.01956 -0.00101 0.00289 0.01124 28 10 H 1S -0.02658 -0.00252 0.51402 0.11040 -0.07362 29 11 H 1S 0.02179 -0.00754 0.52143 0.72855 0.01126 30 12 H 1S -0.00882 0.02154 -0.00863 0.00869 0.00503 31 13 H 1S 0.00336 0.00027 -0.00160 0.00225 -0.01001 32 14 H 1S -0.00261 0.00072 0.00358 -0.00576 0.00572 33 15 H 1S 0.04808 -0.00706 0.03652 -0.03507 0.04066 34 16 H 1S -0.09565 -0.79193 -0.01448 0.01590 0.02425 16 17 18 19 20 16 1PZ 1.12829 17 5 C 1S -0.07485 1.10086 18 1PX -0.06936 0.01831 0.98688 19 1PY 0.12570 0.02709 0.03791 1.03008 20 1PZ 0.03220 -0.00910 0.00665 0.02097 1.13379 21 6 C 1S -0.00686 0.21142 -0.43216 -0.06021 0.07462 22 1PX 0.00013 0.43216 -0.71614 -0.04473 0.13613 23 1PY -0.00489 -0.06022 0.04475 0.12533 -0.00918 24 1PZ 0.00042 -0.07463 0.13613 0.00917 0.04231 25 7 H 1S 0.00367 -0.00164 -0.00362 -0.00082 0.00030 26 8 H 1S -0.00141 -0.00364 -0.00513 0.00681 -0.00003 27 9 H 1S -0.00001 0.02896 -0.05502 -0.00349 0.00566 28 10 H 1S 0.82866 -0.00041 -0.00343 0.00259 -0.01102 29 11 H 1S -0.41201 -0.01592 0.00175 0.01944 -0.00269 30 12 H 1S 0.00090 0.51277 0.32664 0.59499 0.49701 31 13 H 1S 0.00692 0.50820 0.13492 0.17972 -0.81694 32 14 H 1S -0.00297 -0.00158 0.00710 -0.00133 -0.00894 33 15 H 1S -0.00875 -0.01683 0.00070 0.02351 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0.00459 -0.00064 -0.01709 33 15 H 1S -0.01463 0.01044 0.00334 -0.00888 0.01455 34 16 H 1S 0.01480 0.00747 0.06597 -0.01044 0.00581 31 32 33 34 31 13 H 1S 0.87138 32 14 H 1S 0.05545 0.87138 33 15 H 1S -0.01709 0.01522 0.87256 34 16 H 1S 0.00692 0.00219 -0.00118 0.86234 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.09056 2 1PX 0.00000 1.04572 3 1PY 0.00000 0.00000 0.96816 4 1PZ 0.00000 0.00000 0.00000 1.12829 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11842 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 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13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10086 22 1PX 0.00000 0.98687 23 1PY 0.00000 0.00000 1.03009 24 1PZ 0.00000 0.00000 0.00000 1.13379 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86234 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86092 27 9 H 1S 0.00000 0.86981 28 10 H 1S 0.00000 0.00000 0.86092 29 11 H 1S 0.00000 0.00000 0.00000 0.86981 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87256 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.87138 32 14 H 1S 0.00000 0.87138 33 15 H 1S 0.00000 0.00000 0.87256 34 16 H 1S 0.00000 0.00000 0.00000 0.86234 Gross orbital populations: 1 1 1 C 1S 1.09056 2 1PX 1.04572 3 1PY 0.96816 4 1PZ 1.12829 5 2 C 1S 1.11842 6 1PX 1.01771 7 1PY 0.97539 8 1PZ 1.06713 9 3 C 1S 1.11842 10 1PX 1.01770 11 1PY 0.97539 12 1PZ 1.06713 13 4 C 1S 1.09056 14 1PX 1.04572 15 1PY 0.96816 16 1PZ 1.12829 17 5 C 1S 1.10086 18 1PX 0.98688 19 1PY 1.03008 20 1PZ 1.13379 21 6 C 1S 1.10086 22 1PX 0.98687 23 1PY 1.03009 24 1PZ 1.13379 25 7 H 1S 0.86234 26 8 H 1S 0.86092 27 9 H 1S 0.86981 28 10 H 1S 0.86092 29 11 H 1S 0.86981 30 12 H 1S 0.87256 31 13 H 1S 0.87138 32 14 H 1S 0.87138 33 15 H 1S 0.87256 34 16 H 1S 0.86234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.232737 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.178647 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.178633 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.232740 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.251607 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.251610 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 0.862340 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860917 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.869808 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 0.872564 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 0.871384 0.000000 0.000000 0.000000 14 H 0.000000 0.871383 0.000000 0.000000 15 H 0.000000 0.000000 0.872564 0.000000 16 H 0.000000 0.000000 0.000000 0.862343 Mulliken charges: 1 1 C -0.232737 2 C -0.178647 3 C -0.178633 4 C -0.232740 5 C -0.251607 6 C -0.251610 7 H 0.137660 8 H 0.139083 9 H 0.130192 10 H 0.139084 11 H 0.130192 12 H 0.127436 13 H 0.128616 14 H 0.128617 15 H 0.127436 16 H 0.137657 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036539 2 C -0.040987 3 C -0.040975 4 C 0.036536 5 C 0.004445 6 C 0.004443 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.5382 Z= 0.0000 Tot= 1.5382 N-N= 1.475451607142D+02 E-N=-2.531135621041D+02 KE=-2.110405251794D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.090967 -1.114131 2 O -0.952499 -0.975142 3 O -0.923837 -0.946864 4 O -0.774602 -0.789963 5 O -0.736248 -0.758185 6 O -0.704604 -0.728985 7 O -0.567134 -0.571510 8 O -0.556488 -0.548211 9 O -0.555999 -0.570265 10 O -0.530366 -0.525092 11 O -0.479945 -0.448680 12 O -0.453774 -0.473596 13 O -0.451026 -0.460458 14 O -0.437841 -0.440756 15 O -0.429090 -0.432915 16 O -0.413244 -0.440237 17 O -0.301764 -0.327036 18 V 0.022531 -0.280805 19 V 0.136214 -0.194397 20 V 0.144748 -0.188127 21 V 0.152348 -0.183961 22 V 0.180948 -0.174075 23 V 0.187089 -0.172360 24 V 0.198566 -0.236229 25 V 0.209024 -0.233614 26 V 0.210508 -0.218279 27 V 0.222345 -0.217580 28 V 0.229533 -0.252344 29 V 0.232955 -0.230501 30 V 0.234422 -0.222265 31 V 0.235125 -0.202529 32 V 0.236096 -0.241491 33 V 0.239465 -0.212968 34 V 0.254243 -0.208423 Total kinetic energy from orbitals=-2.110405251794D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C6H10|JR3915|25-Jan-2018| 0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine po p=full gfprint||Title Card Required||0,1|C,-1.8242072469,-1.9236642255 ,-0.0599184528|C,-0.3847738193,-1.6749200697,0.2397186102|C,-0.0508182 637,-0.3879676923,-0.0607799632|C,-0.2115019986,0.4857368241,1.1368964 786|C,-1.786248433,0.4056132909,1.2814593095|C,-2.4635105655,-0.978841 0567,1.0381386362|H,0.05977678,-2.2324669668,1.0548590672|H,-2.1397629 509,-1.6177748486,-1.0706070188|H,-2.1512982503,-2.9634703868,0.084381 631|H,0.2842476703,0.1094949261,2.0464595614|H,0.1128860696,1.52659599 05,0.9940852725|H,-2.0507038294,0.7493359559,2.2957621017|H,-2.2210990 834,1.1342331588,0.5734695406|H,-2.4675668441,-1.536041243,1.992469559 6|H,-3.5182422694,-0.8073580045,0.7642307405|H,-0.2162898053,0.0605579 476,-1.0325810742||Version=EM64W-G09RevD.01|State=1-A|HF=0.0769256|RMS D=4.719e-009|RMSF=4.307e-005|Dipole=-0.4995439,0.1951123,0.2803609|PG= C01 [X(C6H10)]||@ NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 15:40:46 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8242072469,-1.9236642255,-0.0599184528 C,0,-0.3847738193,-1.6749200697,0.2397186102 C,0,-0.0508182637,-0.3879676923,-0.0607799632 C,0,-0.2115019986,0.4857368241,1.1368964786 C,0,-1.786248433,0.4056132909,1.2814593095 C,0,-2.4635105655,-0.9788410567,1.0381386362 H,0,0.05977678,-2.2324669668,1.0548590672 H,0,-2.1397629509,-1.6177748486,-1.0706070188 H,0,-2.1512982503,-2.9634703868,0.084381631 H,0,0.2842476703,0.1094949261,2.0464595614 H,0,0.1128860696,1.5265959905,0.9940852725 H,0,-2.0507038294,0.7493359559,2.2957621017 H,0,-2.2210990834,1.1342331588,0.5734695406 H,0,-2.4675668441,-1.536041243,1.9924695596 H,0,-3.5182422694,-0.8073580045,0.7642307405 H,0,-0.2162898053,0.0605579476,-1.0325810742 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4912 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5834 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.1021 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0995 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3631 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.083 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4912 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.083 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5834 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1021 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0996 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5603 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.1031 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1051 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.1051 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.1031 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 98.6767 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 114.4789 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 114.7418 calculate D2E/DX2 analytically ! ! A4 A(6,1,8) 110.7776 calculate D2E/DX2 analytically ! ! A5 A(6,1,9) 110.6813 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.3163 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.4681 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 117.4898 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 123.4633 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 110.4702 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 123.4617 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 117.4887 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 98.6761 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 114.4793 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 114.7421 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.7775 calculate D2E/DX2 analytically ! ! A17 A(5,4,11) 110.6811 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 107.3164 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 117.5384 calculate D2E/DX2 analytically ! ! A20 A(4,5,12) 107.8546 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 107.4271 calculate D2E/DX2 analytically ! ! A22 A(6,5,12) 108.409 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 108.3191 calculate D2E/DX2 analytically ! ! A24 A(12,5,13) 106.8161 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 117.5385 calculate D2E/DX2 analytically ! ! A26 A(1,6,14) 107.427 calculate D2E/DX2 analytically ! ! A27 A(1,6,15) 107.855 calculate D2E/DX2 analytically ! ! A28 A(5,6,14) 108.3188 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 108.4092 calculate D2E/DX2 analytically ! ! A30 A(14,6,15) 106.8159 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -66.8351 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 82.2228 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 50.7954 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,7) -160.1466 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,3) 175.5392 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,7) -35.4029 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 40.3441 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,14) -82.0128 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,15) 163.1733 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,5) -80.0678 calculate D2E/DX2 analytically ! ! D11 D(8,1,6,14) 157.5753 calculate D2E/DX2 analytically ! ! D12 D(8,1,6,15) 42.7614 calculate D2E/DX2 analytically ! ! D13 D(9,1,6,5) 161.0176 calculate D2E/DX2 analytically ! ! D14 D(9,1,6,14) 38.6607 calculate D2E/DX2 analytically ! ! D15 D(9,1,6,15) -76.1532 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 92.1428 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,16) -54.7119 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) -54.7131 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,16) 158.4323 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -66.8356 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 50.7946 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,11) 175.5391 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 82.2209 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -160.1489 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,11) -35.4044 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 40.3427 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,12) 163.1714 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,13) -82.0146 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) -80.0693 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,12) 42.7594 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,13) 157.5734 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,6) 161.0161 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,12) -76.1552 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,13) 38.6588 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -34.4392 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,14) 87.4597 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,15) -156.9856 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) -156.985 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,14) -35.086 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,15) 80.4686 calculate D2E/DX2 analytically ! ! D41 D(13,5,6,1) 87.46 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,14) -150.641 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,15) -35.0864 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 -1.824207 -1.923664 -0.059918 2 6 0 -0.384774 -1.674920 0.239719 3 6 0 -0.050818 -0.387968 -0.060780 4 6 0 -0.211502 0.485737 1.136896 5 6 0 -1.786248 0.405613 1.281459 6 6 0 -2.463511 -0.978841 1.038139 7 1 0 0.059777 -2.232467 1.054859 8 1 0 -2.139763 -1.617775 -1.070607 9 1 0 -2.151298 -2.963470 0.084382 10 1 0 0.284248 0.109495 2.046460 11 1 0 0.112886 1.526596 0.994085 12 1 0 -2.050704 0.749336 2.295762 13 1 0 -2.221099 1.134233 0.573470 14 1 0 -2.467567 -1.536041 1.992470 15 1 0 -3.518242 -0.807358 0.764231 16 1 0 -0.216290 0.060558 -1.032581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491182 0.000000 3 C 2.345906 1.363111 0.000000 4 C 3.136622 2.345930 1.491177 0.000000 5 C 2.688172 2.716243 2.333044 1.583397 0.000000 6 C 1.583392 2.333055 2.716218 2.688175 1.560321 7 H 2.210765 1.083023 2.158485 2.732939 3.227789 8 H 1.102105 2.190937 2.625998 3.607773 3.122705 9 H 1.099549 2.192054 3.326605 4.094829 3.594020 10 H 3.607790 2.626031 2.190935 1.102103 2.227076 11 H 4.094820 3.326626 2.192052 1.099550 2.223937 12 H 3.570079 3.588824 3.293371 2.189776 1.103128 13 H 3.147926 3.372658 2.725708 2.185515 1.105093 14 H 2.185511 2.725702 3.372622 3.147923 2.177097 15 H 2.189775 3.293388 3.588810 3.570085 2.176839 16 H 2.732876 2.158476 1.083030 2.210754 2.817555 6 7 8 9 10 6 C 0.000000 7 H 2.817594 0.000000 8 H 2.227074 3.119844 0.000000 9 H 2.223934 2.522904 1.773423 0.000000 10 H 3.122717 2.553124 4.309918 4.384604 0.000000 11 H 3.594019 3.759929 4.384570 5.110263 1.773424 12 H 2.176838 3.858124 4.116259 4.322644 2.433834 13 H 2.177100 4.094973 3.206735 4.127379 3.081647 14 H 1.105095 2.784167 3.081651 2.403826 3.206741 15 H 1.103128 3.862334 2.433847 2.641884 4.116268 16 H 3.227729 3.113131 2.553037 3.759868 3.119844 11 12 13 14 15 11 H 0.000000 12 H 2.641896 0.000000 13 H 2.403820 1.772984 0.000000 14 H 4.127379 2.342800 3.033920 0.000000 15 H 4.322646 2.631075 2.342807 1.772983 0.000000 16 H 2.522895 3.862300 2.784140 4.094913 3.858070 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 -1.557002 -0.205734 -0.188000 2 6 0 -0.571476 -1.174963 0.371429 3 6 0 0.571431 -1.174961 -0.371427 4 6 0 1.557004 -0.205782 0.187989 5 6 0 0.771643 1.135299 -0.115087 6 6 0 -0.771607 1.135316 0.115097 7 1 0 -0.588503 -1.344037 1.441037 8 1 0 -1.741666 -0.314869 -1.269029 9 1 0 -2.535925 -0.204090 0.312714 10 1 0 1.741686 -0.314925 1.269012 11 1 0 2.535917 -0.204165 -0.312747 12 1 0 1.215944 1.934328 0.502199 13 1 0 0.965474 1.401159 -1.170066 14 1 0 -0.965425 1.401159 1.170084 15 1 0 -1.215888 1.934373 -0.502166 16 1 0 0.588423 -1.343989 -1.441050 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2766269 4.2004027 2.7266766 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.942306464475 -0.388780840352 -0.355267639067 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.079933388965 -2.220357446792 0.701899040286 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.079848820526 -2.220354371466 -0.701894706527 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.942311104788 -0.388870950737 0.355247690099 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.458193255670 2.145403965383 -0.217483107167 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -1.458125030021 2.145437050406 0.217502075122 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.112109160715 -2.539861589727 2.723165617151 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -3.291271657566 -0.595016422048 -2.398116352339 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -4.792203888538 -0.385674758357 0.590943472229 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 3.291310072853 -0.595122827605 2.398085152324 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 4.792189449658 -0.385815589052 -0.591005739212 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 2.297800334055 3.655349320117 0.949018297347 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 1.824481047372 2.647806561251 -2.211103387793 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -1.824389694774 2.647807301515 2.211138785218 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.297695407069 3.655434961390 -0.948955965879 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 1.111959119581 -2.539771396139 -2.723189995519 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 147.5451607142 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: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\cyclohexene.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) = 0.769256028531E-01 A.U. after 2 cycles NFock= 1 Conv=0.94D-09 -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 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09097 -0.95250 -0.92384 -0.77460 -0.73625 1 1 C 1S 0.34135 -0.47025 -0.04246 0.38619 -0.11914 2 1PX 0.11375 -0.00598 -0.03904 -0.18962 0.00854 3 1PY 0.00506 -0.01954 0.17214 0.02508 0.24949 4 1PZ 0.03050 -0.03080 -0.00709 -0.03828 -0.03546 5 2 C 1S 0.37499 -0.18200 -0.38076 -0.23129 -0.26193 6 1PX 0.06004 0.16932 -0.10502 -0.21666 0.16877 7 1PY 0.10590 -0.07833 0.02231 0.08882 -0.01260 8 1PZ -0.07402 0.02305 0.06550 0.02145 -0.07406 9 3 C 1S 0.37500 0.18198 -0.38077 -0.23127 0.26194 10 1PX -0.06004 0.16933 0.10501 0.21667 0.16876 11 1PY 0.10590 0.07832 0.02231 0.08882 0.01260 12 1PZ 0.07402 0.02305 -0.06550 -0.02145 -0.07406 13 4 C 1S 0.34135 0.47025 -0.04248 0.38619 0.11912 14 1PX -0.11375 -0.00598 0.03904 0.18962 0.00852 15 1PY 0.00506 0.01955 0.17213 0.02506 -0.24949 16 1PZ -0.03050 -0.03080 0.00709 0.03827 -0.03546 17 5 C 1S 0.33819 0.24893 0.42344 -0.14146 -0.36288 18 1PX -0.04323 0.15116 -0.08169 0.17074 -0.18385 19 1PY -0.08331 -0.07922 0.10699 -0.13418 -0.10504 20 1PZ 0.01374 0.00539 0.00850 0.01973 0.03061 21 6 C 1S 0.33819 -0.24891 0.42345 -0.14144 0.36289 22 1PX 0.04323 0.15117 0.08169 -0.17075 -0.18384 23 1PY -0.08331 0.07922 0.10698 -0.13417 0.10505 24 1PZ -0.01375 0.00539 -0.00849 -0.01973 0.03061 25 7 H 1S 0.13537 -0.06788 -0.14496 -0.10096 -0.16700 26 8 H 1S 0.13564 -0.19570 -0.02142 0.21279 -0.04753 27 9 H 1S 0.11738 -0.21933 -0.00237 0.26417 -0.06809 28 10 H 1S 0.13564 0.19570 -0.02143 0.21279 0.04751 29 11 H 1S 0.11738 0.21934 -0.00238 0.26417 0.06808 30 12 H 1S 0.12493 0.11742 0.22145 -0.07453 -0.24661 31 13 H 1S 0.13850 0.11457 0.19538 -0.07527 -0.21549 32 14 H 1S 0.13850 -0.11457 0.19539 -0.07526 0.21549 33 15 H 1S 0.12493 -0.11741 0.22145 -0.07452 0.24661 34 16 H 1S 0.13538 0.06788 -0.14496 -0.10095 0.16700 6 7 8 9 10 O O O O O Eigenvalues -- -0.70460 -0.56713 -0.55649 -0.55600 -0.53037 1 1 C 1S -0.15956 -0.03200 0.01206 0.03734 -0.03793 2 1PX 0.07969 -0.29774 -0.11551 -0.08078 0.45735 3 1PY 0.01434 -0.08899 -0.03484 -0.09131 -0.15825 4 1PZ 0.23945 0.14662 -0.39347 0.13909 -0.03137 5 2 C 1S 0.25709 0.11954 0.02001 -0.10451 0.13086 6 1PX -0.01065 -0.08162 0.21356 -0.04372 -0.22131 7 1PY -0.01443 -0.23126 -0.18011 0.05480 0.09434 8 1PZ 0.31622 0.19243 -0.18628 -0.18593 -0.24505 9 3 C 1S -0.25708 0.11952 0.02015 0.10451 -0.13087 10 1PX -0.01065 0.08163 -0.21363 -0.04341 -0.22133 11 1PY 0.01442 -0.23124 -0.18019 -0.05461 -0.09432 12 1PZ 0.31622 -0.19240 0.18602 -0.18623 -0.24505 13 4 C 1S 0.15957 -0.03199 0.01201 -0.03737 0.03793 14 1PX 0.07971 0.29776 0.11542 -0.08086 0.45735 15 1PY -0.01435 -0.08902 -0.03472 0.09133 0.15825 16 1PZ 0.23945 -0.14667 0.39366 0.13851 -0.03138 17 5 C 1S -0.14218 -0.02790 -0.02336 0.03521 -0.08443 18 1PX -0.03840 0.16706 0.02197 0.08087 -0.00298 19 1PY -0.03918 0.30658 0.23076 0.06059 0.02515 20 1PZ 0.17968 -0.08430 0.17321 0.46187 -0.00302 21 6 C 1S 0.14218 -0.02788 -0.02340 -0.03519 0.08443 22 1PX -0.03840 -0.16708 -0.02185 0.08085 -0.00298 23 1PY 0.03918 0.30660 0.23067 -0.06083 -0.02516 24 1PZ 0.17968 0.08418 -0.17258 0.46213 -0.00301 25 7 H 1S 0.31313 0.22358 -0.09210 -0.17899 -0.10509 26 8 H 1S -0.23033 -0.06438 0.28617 -0.05936 -0.03809 27 9 H 1S -0.05129 0.21683 -0.04664 0.11483 -0.32561 28 10 H 1S 0.23033 -0.06440 0.28625 0.05895 0.03809 29 11 H 1S 0.05129 0.21687 -0.04679 -0.11470 0.32561 30 12 H 1S -0.03000 0.15653 0.18261 0.25839 -0.03074 31 13 H 1S -0.18464 0.11837 -0.08559 -0.27115 -0.03275 32 14 H 1S 0.18464 0.11830 -0.08522 0.27130 0.03275 33 15 H 1S 0.03000 0.15660 0.18226 -0.25859 0.03073 34 16 H 1S -0.31313 0.22354 -0.09185 0.17917 0.10508 11 12 13 14 15 O O O O O Eigenvalues -- -0.47995 -0.45377 -0.45103 -0.43784 -0.42909 1 1 C 1S 0.01958 0.03881 0.01761 -0.08089 0.02921 2 1PX -0.01274 0.04476 -0.09684 -0.19173 0.22919 3 1PY -0.29663 0.13635 -0.27895 -0.34533 -0.17912 4 1PZ -0.09236 0.43441 0.12643 0.11817 0.10354 5 2 C 1S -0.00733 -0.05825 0.01108 0.05119 0.02576 6 1PX -0.29523 -0.03939 0.03952 -0.15395 -0.22994 7 1PY 0.01259 0.10312 0.10049 -0.03310 0.25009 8 1PZ 0.15606 -0.11489 -0.36681 -0.13494 -0.05911 9 3 C 1S -0.00734 0.05826 0.01103 -0.05119 0.02576 10 1PX 0.29522 -0.03940 -0.03947 -0.15394 0.22995 11 1PY 0.01259 -0.10303 0.10055 0.03314 0.25008 12 1PZ -0.15606 -0.11461 0.36692 -0.13493 0.05912 13 4 C 1S 0.01958 -0.03879 0.01764 0.08089 0.02921 14 1PX 0.01273 0.04484 0.09679 -0.19174 -0.22917 15 1PY -0.29662 -0.13661 -0.27885 0.34532 -0.17913 16 1PZ 0.09233 0.43431 -0.12679 0.11818 -0.10356 17 5 C 1S 0.01960 0.00760 -0.03139 0.00848 -0.06270 18 1PX -0.48374 -0.05302 -0.13228 0.01444 0.25863 19 1PY 0.08708 0.17772 0.16726 -0.41408 0.21367 20 1PZ 0.09639 -0.20754 -0.24038 -0.06545 0.21678 21 6 C 1S 0.01960 -0.00763 -0.03138 -0.00848 -0.06270 22 1PX 0.48374 -0.05289 0.13232 0.01442 -0.25863 23 1PY 0.08709 -0.17757 0.16740 0.41409 0.21365 24 1PZ -0.09637 -0.20735 0.24055 -0.06545 -0.21678 25 7 H 1S 0.11963 -0.13267 -0.30029 -0.06460 -0.06978 26 8 H 1S 0.10756 -0.32965 -0.06527 -0.08366 -0.08590 27 9 H 1S -0.01367 0.14664 0.12629 0.13786 -0.11567 28 10 H 1S 0.10754 0.32960 -0.06553 0.08366 -0.08591 29 11 H 1S -0.01365 -0.14655 0.12641 -0.13788 -0.11565 30 12 H 1S -0.04978 -0.00195 -0.07198 -0.26688 0.27959 31 13 H 1S -0.10684 0.18790 0.17365 -0.02026 -0.13031 32 14 H 1S -0.10682 -0.18776 0.17380 0.02026 -0.13032 33 15 H 1S -0.04978 0.00189 -0.07198 0.26690 0.27957 34 16 H 1S 0.11962 0.13245 -0.30040 0.06460 -0.06979 16 17 18 19 20 O O V V V Eigenvalues -- -0.41324 -0.30176 0.02253 0.13621 0.14475 1 1 C 1S -0.00422 -0.05844 -0.08463 0.15386 0.04081 2 1PX 0.16913 -0.13735 -0.09725 0.15691 0.01596 3 1PY -0.10996 0.02496 0.14255 0.44565 0.47640 4 1PZ -0.25357 -0.05748 -0.04474 0.05510 -0.00770 5 2 C 1S -0.01898 -0.04833 0.11446 0.07342 0.09299 6 1PX -0.15570 0.30946 -0.24271 -0.11365 -0.21654 7 1PY 0.03918 0.52697 -0.56985 -0.00793 0.15164 8 1PZ 0.10396 0.21530 -0.18635 -0.05711 -0.06472 9 3 C 1S -0.01898 -0.04833 -0.11446 0.07344 -0.09297 10 1PX 0.15570 -0.30944 -0.24271 0.11369 -0.21652 11 1PY 0.03918 0.52699 0.56986 -0.00791 -0.15163 12 1PZ -0.10396 -0.21527 -0.18632 0.05712 -0.06471 13 4 C 1S -0.00422 -0.05844 0.08463 0.15387 -0.04078 14 1PX -0.16912 0.13735 -0.09726 -0.15690 0.01592 15 1PY -0.10996 0.02495 -0.14255 0.44574 -0.47632 16 1PZ 0.25356 0.05748 -0.04474 -0.05509 -0.00771 17 5 C 1S -0.04096 -0.07798 -0.03895 -0.14390 0.21518 18 1PX 0.19446 -0.05877 -0.08907 -0.15715 0.03075 19 1PY 0.05154 0.14609 0.10895 0.39505 -0.34755 20 1PZ -0.34644 -0.03318 -0.01237 -0.08361 0.12522 21 6 C 1S -0.04096 -0.07798 0.03894 -0.14386 -0.21521 22 1PX -0.19446 0.05877 -0.08908 0.15715 0.03079 23 1PY 0.05153 0.14609 -0.10895 0.39497 0.34762 24 1PZ 0.34645 0.03318 -0.01237 0.08360 0.12525 25 7 H 1S 0.08349 0.10693 0.02048 -0.01045 0.01560 26 8 H 1S 0.19988 0.05361 -0.05792 0.02093 0.01779 27 9 H 1S -0.22919 0.07073 0.00889 -0.00819 -0.03267 28 10 H 1S 0.19987 0.05361 0.05792 0.02094 -0.01778 29 11 H 1S -0.22919 0.07073 -0.00889 -0.00819 0.03267 30 12 H 1S -0.08767 0.01654 0.06461 -0.13062 -0.00028 31 13 H 1S 0.29789 0.00877 -0.00965 -0.04788 0.05484 32 14 H 1S 0.29789 0.00877 0.00965 -0.04787 -0.05485 33 15 H 1S -0.08767 0.01654 -0.06461 -0.13062 0.00025 34 16 H 1S 0.08348 0.10694 -0.02049 -0.01045 -0.01560 21 22 23 24 25 V V V V V Eigenvalues -- 0.15235 0.18095 0.18709 0.19857 0.20902 1 1 C 1S 0.02624 0.20444 -0.18407 -0.03184 -0.02860 2 1PX 0.10876 0.34148 -0.34726 -0.14217 -0.20916 3 1PY 0.10157 -0.03062 0.18464 0.00537 0.04933 4 1PZ -0.00574 0.16969 -0.21195 0.21376 0.31979 5 2 C 1S 0.00555 -0.03271 0.24592 -0.02646 0.06950 6 1PX 0.02607 0.31672 -0.31408 -0.13564 -0.01581 7 1PY -0.08405 -0.30806 0.19733 -0.04223 0.01050 8 1PZ -0.02973 -0.00199 -0.17437 0.15059 0.02517 9 3 C 1S -0.00555 0.03266 0.24594 0.02645 0.06948 10 1PX 0.02607 0.31667 0.31415 -0.13564 0.01582 11 1PY 0.08405 0.30801 0.19739 0.04222 0.01048 12 1PZ -0.02972 -0.00202 0.17438 0.15060 -0.02522 13 4 C 1S -0.02623 -0.20439 -0.18412 0.03184 -0.02858 14 1PX 0.10875 0.34141 0.34735 -0.14218 0.20915 15 1PY -0.10156 0.03058 0.18464 -0.00537 0.04932 16 1PZ -0.00574 0.16963 0.21199 0.21378 -0.31983 17 5 C 1S -0.19455 0.15257 0.05345 -0.07492 0.02358 18 1PX 0.62784 -0.05743 0.03662 0.12665 -0.03543 19 1PY -0.02310 -0.18635 -0.08400 0.15282 -0.06677 20 1PZ -0.09850 0.15879 0.06414 0.26283 -0.21675 21 6 C 1S 0.19454 -0.15259 0.05342 0.07492 0.02359 22 1PX 0.62784 -0.05741 -0.03663 0.12664 0.03544 23 1PY 0.02309 0.18638 -0.08396 -0.15283 -0.06682 24 1PZ -0.09850 0.15881 -0.06412 0.26281 0.21681 25 7 H 1S 0.01585 -0.01622 -0.00195 -0.15277 -0.09081 26 8 H 1S -0.01159 0.06991 -0.11281 0.23681 0.32959 27 9 H 1S 0.13523 0.07653 -0.07498 -0.21697 -0.31874 28 10 H 1S 0.01159 -0.06989 -0.11283 -0.23682 0.32961 29 11 H 1S -0.13522 -0.07651 -0.07499 0.21699 -0.31877 30 12 H 1S -0.04554 -0.07712 -0.04570 -0.26591 0.16998 31 13 H 1S -0.07396 0.11031 0.04636 0.27964 -0.21030 32 14 H 1S 0.07396 -0.11033 0.04633 -0.27963 -0.21037 33 15 H 1S 0.04553 0.07713 -0.04569 0.26590 0.17005 34 16 H 1S -0.01585 0.01623 -0.00194 0.15279 -0.09085 26 27 28 29 30 V V V V V Eigenvalues -- 0.21051 0.22235 0.22953 0.23295 0.23442 1 1 C 1S -0.05574 -0.08002 -0.27448 -0.17794 -0.14669 2 1PX 0.00556 0.13051 0.11711 0.07580 -0.06087 3 1PY -0.00165 0.08165 0.04030 0.08939 -0.00300 4 1PZ -0.25850 -0.17650 -0.08756 0.14660 0.17637 5 2 C 1S 0.06212 0.01160 0.34089 0.07122 0.05828 6 1PX 0.09924 -0.06528 0.05899 -0.04880 0.13606 7 1PY 0.09999 0.00674 0.04050 -0.00286 0.06534 8 1PZ -0.24336 -0.04152 0.12599 0.04267 -0.25957 9 3 C 1S -0.06212 0.01163 -0.34092 0.07119 -0.05828 10 1PX 0.09923 0.06527 0.05899 0.04882 0.13605 11 1PY -0.09998 0.00674 -0.04050 -0.00287 -0.06533 12 1PZ -0.24337 0.04152 0.12602 -0.04270 -0.25958 13 4 C 1S 0.05574 -0.08004 0.27452 -0.17789 0.14673 14 1PX 0.00553 -0.13050 0.11711 -0.07579 -0.06085 15 1PY 0.00164 0.08166 -0.04031 0.08939 0.00298 16 1PZ -0.25843 0.17649 -0.08754 -0.14657 0.17642 17 5 C 1S -0.01063 -0.15373 -0.05179 -0.27651 -0.29546 18 1PX 0.00468 -0.12745 -0.06749 -0.10979 -0.03708 19 1PY 0.15435 -0.16036 0.01813 -0.11632 -0.14790 20 1PZ 0.27428 -0.32656 0.02214 0.24520 -0.00181 21 6 C 1S 0.01063 -0.15373 0.05179 -0.27643 0.29552 22 1PX 0.00466 0.12745 -0.06748 0.10977 -0.03709 23 1PY -0.15434 -0.16037 -0.01813 -0.11628 0.14793 24 1PZ 0.27422 0.32657 0.02217 -0.24519 -0.00175 25 7 H 1S 0.21834 0.02645 -0.37475 -0.11268 0.20980 26 8 H 1S -0.21420 -0.09038 0.11518 0.25012 0.24468 27 9 H 1S 0.17592 0.23671 0.31175 0.10000 -0.01963 28 10 H 1S 0.21413 -0.09036 -0.11523 0.25007 -0.24475 29 11 H 1S -0.17587 0.23672 -0.31177 0.09997 0.01962 30 12 H 1S -0.25420 0.41692 0.04303 0.13773 0.28969 31 13 H 1S 0.24266 -0.14702 0.06000 0.39691 0.22647 32 14 H 1S -0.24261 -0.14703 -0.06002 0.39683 -0.22655 33 15 H 1S 0.25416 0.41693 -0.04301 0.13766 -0.28971 34 16 H 1S -0.21834 0.02643 0.37480 -0.11268 -0.20980 31 32 33 34 V V V V Eigenvalues -- 0.23513 0.23610 0.23947 0.25424 1 1 C 1S -0.10569 0.34908 -0.25468 -0.09001 2 1PX -0.09873 -0.16172 0.23136 0.01253 3 1PY 0.07547 0.00253 -0.00746 0.01324 4 1PZ 0.17135 -0.02839 0.07780 0.12079 5 2 C 1S 0.22593 -0.07899 -0.31631 -0.24605 6 1PX 0.21752 0.07512 -0.24956 -0.02049 7 1PY 0.04574 -0.03133 0.02063 0.04754 8 1PZ -0.24949 -0.02298 0.02711 -0.40017 9 3 C 1S -0.22592 -0.07898 0.31631 -0.24603 10 1PX 0.21752 -0.07512 -0.24957 0.02051 11 1PY -0.04573 -0.03132 -0.02063 0.04751 12 1PZ -0.24950 0.02297 0.02709 0.40013 13 4 C 1S 0.10567 0.34905 0.25470 -0.09001 14 1PX -0.09875 0.16170 0.23137 -0.01254 15 1PY -0.07546 0.00252 0.00744 0.01324 16 1PZ 0.17137 0.02839 0.07780 -0.12078 17 5 C 1S 0.25145 -0.21814 0.09864 -0.01256 18 1PX 0.03387 -0.13659 -0.05310 0.00084 19 1PY 0.17302 -0.06535 0.08084 -0.00920 20 1PZ -0.10151 0.04044 -0.01157 0.02518 21 6 C 1S -0.25147 -0.21815 -0.09865 -0.01256 22 1PX 0.03387 0.13660 -0.05310 -0.00084 23 1PY -0.17303 -0.06535 -0.08084 -0.00920 24 1PZ -0.10152 -0.04044 -0.01157 -0.02519 25 7 H 1S 0.06181 0.08824 0.21001 0.48448 26 8 H 1S 0.20406 -0.27137 0.24567 0.13265 27 9 H 1S -0.08220 -0.32668 0.27801 0.01112 28 10 H 1S -0.20405 -0.27137 -0.24568 0.13264 29 11 H 1S 0.08222 -0.32665 -0.27801 0.01112 30 12 H 1S -0.21432 0.19333 -0.07923 0.00054 31 13 H 1S -0.28027 0.20032 -0.06892 0.01886 32 14 H 1S 0.28028 0.20034 0.06892 0.01887 33 15 H 1S 0.21433 0.19335 0.07923 0.00054 34 16 H 1S -0.06183 0.08822 -0.21002 0.48442 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09056 2 1PX -0.05318 1.04572 3 1PY 0.00516 -0.00391 0.96816 4 1PZ -0.02291 -0.03872 0.00908 1.12829 5 2 C 1S 0.23095 0.29407 -0.36064 0.16707 1.11842 6 1PX -0.32620 -0.28061 0.48930 -0.20636 -0.03188 7 1PY 0.19775 0.22912 -0.06104 0.15760 -0.05313 8 1PZ -0.17998 -0.18943 0.26732 -0.02815 0.05232 9 3 C 1S -0.01102 -0.00678 0.01896 0.01273 0.31086 10 1PX 0.00485 -0.00085 0.01243 0.01373 -0.39915 11 1PY 0.01463 0.03352 -0.07607 -0.02201 -0.10422 12 1PZ 0.00530 -0.01805 0.02194 0.00298 0.28231 13 4 C 1S 0.00389 0.00297 -0.04685 0.00042 -0.01102 14 1PX -0.00297 -0.00199 0.04680 -0.00049 0.00679 15 1PY -0.04685 -0.04680 0.03179 -0.01473 0.01896 16 1PZ -0.00042 -0.00049 0.01473 0.00140 -0.01272 17 5 C 1S -0.00167 -0.01339 0.00379 0.00686 -0.00920 18 1PX 0.00958 0.02851 0.03417 0.00013 0.01893 19 1PY 0.01607 0.00916 -0.00197 0.00489 -0.00746 20 1PZ 0.00775 -0.00121 0.00622 0.00042 -0.00318 21 6 C 1S 0.18637 0.22126 0.36053 0.07485 -0.00305 22 1PX -0.18216 -0.10279 -0.30816 -0.06936 0.00409 23 1PY -0.37482 -0.35248 -0.53193 -0.12571 0.00349 24 1PZ -0.08869 -0.08245 -0.15548 0.03219 -0.00781 25 7 H 1S -0.01448 -0.01590 0.02425 -0.01879 0.57484 26 8 H 1S 0.51402 -0.11039 -0.07362 -0.82866 0.00543 27 9 H 1S 0.52143 -0.72856 0.01128 0.41200 -0.00653 28 10 H 1S 0.00342 0.00543 -0.00960 0.00141 -0.01443 29 11 H 1S -0.00101 -0.00289 0.01124 0.00001 0.03956 30 12 H 1S 0.03652 0.03507 0.04065 0.00875 0.00140 31 13 H 1S 0.00358 0.00576 0.00572 0.00297 0.00171 32 14 H 1S -0.00160 -0.00224 -0.01001 -0.00692 0.00088 33 15 H 1S -0.00863 -0.00869 0.00503 -0.00090 0.03769 34 16 H 1S -0.01140 -0.00309 0.01884 -0.00367 -0.00908 6 7 8 9 10 6 1PX 1.01771 7 1PY 0.05486 0.97539 8 1PZ 0.01540 0.01262 1.06713 9 3 C 1S 0.39915 -0.10422 -0.28231 1.11842 10 1PX -0.48411 -0.20468 0.28727 0.03187 1.01770 11 1PY 0.20470 0.85494 0.19699 -0.05313 -0.05486 12 1PZ 0.28729 -0.19695 -0.13889 -0.05232 0.01539 13 4 C 1S -0.00486 0.01463 -0.00530 0.23096 0.32621 14 1PX -0.00085 -0.03351 -0.01805 -0.29409 -0.28064 15 1PY -0.01242 -0.07607 -0.02194 -0.36063 -0.48929 16 1PZ 0.01373 0.02200 0.00298 -0.16707 -0.20636 17 5 C 1S -0.01726 -0.07267 -0.00867 -0.00305 0.00912 18 1PX -0.03668 -0.04528 -0.02067 -0.00409 0.00460 19 1PY 0.04771 0.13071 0.02864 0.00349 0.02354 20 1PZ -0.00341 -0.01139 0.00187 0.00781 0.01523 21 6 C 1S -0.00913 0.00096 -0.00778 -0.00920 0.01726 22 1PX 0.00460 0.00222 -0.00025 -0.01893 -0.03668 23 1PY -0.02354 -0.05254 -0.01774 -0.00746 -0.04770 24 1PZ 0.01523 0.02090 0.00647 0.00318 -0.00341 25 7 H 1S -0.00100 -0.09569 0.79192 -0.00908 0.01384 26 8 H 1S -0.00053 -0.02658 0.00252 -0.01443 -0.00679 27 9 H 1S 0.01511 0.02179 0.00754 0.03956 -0.04719 28 10 H 1S 0.00679 0.04856 0.02001 0.00543 0.00053 29 11 H 1S 0.04719 0.00225 -0.01956 -0.00653 -0.01511 30 12 H 1S 0.01640 0.04808 0.00707 0.03769 0.04475 31 13 H 1S 0.00136 -0.00261 -0.00072 0.00088 -0.00224 32 14 H 1S 0.00224 0.00336 -0.00027 0.00171 -0.00136 33 15 H 1S -0.04475 -0.00882 -0.02154 0.00140 -0.01640 34 16 H 1S -0.01384 0.01765 0.02063 0.57483 0.00098 11 12 13 14 15 11 1PY 0.97539 12 1PZ -0.01262 1.06713 13 4 C 1S 0.19774 0.17997 1.09056 14 1PX -0.22911 -0.18944 0.05319 1.04572 15 1PY -0.06100 -0.26730 0.00516 0.00391 0.96816 16 1PZ -0.15758 -0.02815 0.02291 -0.03872 -0.00908 17 5 C 1S 0.00097 0.00777 0.18637 -0.22125 0.36053 18 1PX -0.00223 -0.00025 0.18215 -0.10278 0.30815 19 1PY -0.05255 0.01774 -0.37483 0.35247 -0.53195 20 1PZ -0.02090 0.00647 0.08868 -0.08244 0.15548 21 6 C 1S -0.07267 0.00867 -0.00167 0.01339 0.00379 22 1PX 0.04528 -0.02066 -0.00958 0.02850 -0.03417 23 1PY 0.13071 -0.02863 0.01607 -0.00916 -0.00196 24 1PZ 0.01139 0.00187 -0.00775 -0.00121 -0.00622 25 7 H 1S 0.01764 -0.02063 -0.01140 0.00309 0.01884 26 8 H 1S 0.04857 -0.02001 0.00342 -0.00543 -0.00960 27 9 H 1S 0.00224 0.01956 -0.00101 0.00289 0.01124 28 10 H 1S -0.02658 -0.00252 0.51402 0.11040 -0.07362 29 11 H 1S 0.02179 -0.00754 0.52143 0.72855 0.01126 30 12 H 1S -0.00882 0.02154 -0.00863 0.00869 0.00503 31 13 H 1S 0.00336 0.00027 -0.00160 0.00225 -0.01001 32 14 H 1S -0.00261 0.00072 0.00358 -0.00576 0.00572 33 15 H 1S 0.04808 -0.00706 0.03652 -0.03507 0.04066 34 16 H 1S -0.09565 -0.79193 -0.01448 0.01590 0.02425 16 17 18 19 20 16 1PZ 1.12829 17 5 C 1S -0.07485 1.10086 18 1PX -0.06936 0.01831 0.98688 19 1PY 0.12570 0.02709 0.03791 1.03008 20 1PZ 0.03220 -0.00910 0.00665 0.02097 1.13379 21 6 C 1S -0.00686 0.21142 -0.43216 -0.06021 0.07462 22 1PX 0.00013 0.43216 -0.71614 -0.04473 0.13613 23 1PY -0.00489 -0.06022 0.04475 0.12533 -0.00918 24 1PZ 0.00042 -0.07463 0.13613 0.00917 0.04231 25 7 H 1S 0.00367 -0.00164 -0.00362 -0.00082 0.00030 26 8 H 1S -0.00141 -0.00364 -0.00513 0.00681 -0.00003 27 9 H 1S -0.00001 0.02896 -0.05502 -0.00349 0.00566 28 10 H 1S 0.82866 -0.00041 -0.00343 0.00259 -0.01102 29 11 H 1S -0.41201 -0.01592 0.00175 0.01944 -0.00269 30 12 H 1S 0.00090 0.51277 0.32664 0.59499 0.49701 31 13 H 1S 0.00692 0.50820 0.13492 0.17972 -0.81694 32 14 H 1S -0.00297 -0.00158 0.00710 -0.00133 -0.00894 33 15 H 1S -0.00875 -0.01683 0.00070 0.02351 -0.00331 34 16 H 1S 0.01879 -0.00243 -0.00497 -0.00216 -0.00008 21 22 23 24 25 21 6 C 1S 1.10086 22 1PX -0.01831 0.98687 23 1PY 0.02709 -0.03791 1.03009 24 1PZ 0.00910 0.00665 -0.02098 1.13379 25 7 H 1S -0.00242 0.00497 -0.00217 0.00008 0.86234 26 8 H 1S -0.00041 0.00343 0.00259 0.01103 0.06597 27 9 H 1S -0.01592 -0.00175 0.01944 0.00269 -0.01044 28 10 H 1S -0.00364 0.00513 0.00681 0.00003 0.01479 29 11 H 1S 0.02896 0.05502 -0.00349 -0.00566 0.00747 30 12 H 1S -0.01683 -0.00070 0.02351 0.00331 -0.00117 31 13 H 1S -0.00158 -0.00710 -0.00133 0.00894 0.00219 32 14 H 1S 0.50820 -0.13491 0.17971 0.81695 0.00692 33 15 H 1S 0.51277 -0.32663 0.59501 -0.49699 0.00581 34 16 H 1S -0.00164 0.00362 -0.00082 -0.00030 0.08071 26 27 28 29 30 26 8 H 1S 0.86092 27 9 H 1S 0.01353 0.86981 28 10 H 1S 0.00407 -0.00139 0.86092 29 11 H 1S -0.00139 0.00955 0.01353 0.86981 30 12 H 1S 0.00334 -0.00888 -0.01463 0.01044 0.87256 31 13 H 1S 0.00459 -0.00064 0.05491 -0.01380 0.01522 32 14 H 1S 0.05492 -0.01380 0.00459 -0.00064 -0.01709 33 15 H 1S -0.01463 0.01044 0.00334 -0.00888 0.01455 34 16 H 1S 0.01480 0.00747 0.06597 -0.01044 0.00581 31 32 33 34 31 13 H 1S 0.87138 32 14 H 1S 0.05545 0.87138 33 15 H 1S -0.01709 0.01522 0.87256 34 16 H 1S 0.00692 0.00219 -0.00118 0.86234 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.09056 2 1PX 0.00000 1.04572 3 1PY 0.00000 0.00000 0.96816 4 1PZ 0.00000 0.00000 0.00000 1.12829 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11842 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.01771 7 1PY 0.00000 0.97539 8 1PZ 0.00000 0.00000 1.06713 9 3 C 1S 0.00000 0.00000 0.00000 1.11842 10 1PX 0.00000 0.00000 0.00000 0.00000 1.01770 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97539 12 1PZ 0.00000 1.06713 13 4 C 1S 0.00000 0.00000 1.09056 14 1PX 0.00000 0.00000 0.00000 1.04572 15 1PY 0.00000 0.00000 0.00000 0.00000 0.96816 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.12829 17 5 C 1S 0.00000 1.10086 18 1PX 0.00000 0.00000 0.98688 19 1PY 0.00000 0.00000 0.00000 1.03008 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.13379 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10086 22 1PX 0.00000 0.98687 23 1PY 0.00000 0.00000 1.03009 24 1PZ 0.00000 0.00000 0.00000 1.13379 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86234 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86092 27 9 H 1S 0.00000 0.86981 28 10 H 1S 0.00000 0.00000 0.86092 29 11 H 1S 0.00000 0.00000 0.00000 0.86981 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87256 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.87138 32 14 H 1S 0.00000 0.87138 33 15 H 1S 0.00000 0.00000 0.87256 34 16 H 1S 0.00000 0.00000 0.00000 0.86234 Gross orbital populations: 1 1 1 C 1S 1.09056 2 1PX 1.04572 3 1PY 0.96816 4 1PZ 1.12829 5 2 C 1S 1.11842 6 1PX 1.01771 7 1PY 0.97539 8 1PZ 1.06713 9 3 C 1S 1.11842 10 1PX 1.01770 11 1PY 0.97539 12 1PZ 1.06713 13 4 C 1S 1.09056 14 1PX 1.04572 15 1PY 0.96816 16 1PZ 1.12829 17 5 C 1S 1.10086 18 1PX 0.98688 19 1PY 1.03008 20 1PZ 1.13379 21 6 C 1S 1.10086 22 1PX 0.98687 23 1PY 1.03009 24 1PZ 1.13379 25 7 H 1S 0.86234 26 8 H 1S 0.86092 27 9 H 1S 0.86981 28 10 H 1S 0.86092 29 11 H 1S 0.86981 30 12 H 1S 0.87256 31 13 H 1S 0.87138 32 14 H 1S 0.87138 33 15 H 1S 0.87256 34 16 H 1S 0.86234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.232737 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.178647 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.178633 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.232740 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.251607 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.251610 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 0.862340 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860917 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.869808 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 0.872564 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 0.871384 0.000000 0.000000 0.000000 14 H 0.000000 0.871383 0.000000 0.000000 15 H 0.000000 0.000000 0.872564 0.000000 16 H 0.000000 0.000000 0.000000 0.862343 Mulliken charges: 1 1 C -0.232737 2 C -0.178647 3 C -0.178633 4 C -0.232740 5 C -0.251607 6 C -0.251610 7 H 0.137660 8 H 0.139083 9 H 0.130192 10 H 0.139084 11 H 0.130192 12 H 0.127436 13 H 0.128616 14 H 0.128617 15 H 0.127436 16 H 0.137657 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036538 2 C -0.040987 3 C -0.040975 4 C 0.036536 5 C 0.004445 6 C 0.004443 APT charges: 1 1 C -0.137556 2 C -0.249679 3 C -0.249651 4 C -0.137565 5 C -0.256441 6 C -0.256440 7 H 0.152251 8 H 0.127209 9 H 0.126015 10 H 0.127211 11 H 0.126017 12 H 0.122023 13 H 0.116148 14 H 0.116148 15 H 0.122024 16 H 0.152244 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.115669 2 C -0.097428 3 C -0.097407 4 C 0.115663 5 C -0.018270 6 C -0.018268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.5382 Z= 0.0000 Tot= 1.5382 N-N= 1.475451607142D+02 E-N=-2.531135621017D+02 KE=-2.110405251842D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.090967 -1.114131 2 O -0.952499 -0.975142 3 O -0.923837 -0.946864 4 O -0.774602 -0.789963 5 O -0.736248 -0.758185 6 O -0.704604 -0.728985 7 O -0.567134 -0.571510 8 O -0.556488 -0.548211 9 O -0.555999 -0.570265 10 O -0.530366 -0.525092 11 O -0.479945 -0.448680 12 O -0.453774 -0.473596 13 O -0.451026 -0.460458 14 O -0.437841 -0.440756 15 O -0.429090 -0.432915 16 O -0.413244 -0.440237 17 O -0.301764 -0.327036 18 V 0.022531 -0.280805 19 V 0.136214 -0.194397 20 V 0.144748 -0.188127 21 V 0.152348 -0.183961 22 V 0.180948 -0.174075 23 V 0.187089 -0.172360 24 V 0.198566 -0.236229 25 V 0.209024 -0.233614 26 V 0.210508 -0.218279 27 V 0.222345 -0.217580 28 V 0.229533 -0.252344 29 V 0.232955 -0.230501 30 V 0.234422 -0.222264 31 V 0.235125 -0.202529 32 V 0.236096 -0.241491 33 V 0.239465 -0.212968 34 V 0.254243 -0.208423 Total kinetic energy from orbitals=-2.110405251842D+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 --- -1.1298 -0.1994 -0.0121 0.1013 3.5928 5.1495 Low frequencies --- 160.0194 254.6524 353.9219 Diagonal vibrational polarizability: 7.1090593 3.2658809 3.9212371 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 -- 160.0193 254.6524 353.9219 Red. masses -- 1.6428 1.8495 2.1782 Frc consts -- 0.0248 0.0707 0.1608 IR Inten -- 0.0849 0.3862 4.0268 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 0.01 0.04 0.02 -0.07 -0.09 0.10 0.16 -0.08 3 6 -0.03 0.01 -0.04 0.02 0.07 -0.09 0.10 -0.16 -0.08 4 6 0.02 -0.03 -0.06 -0.03 0.00 0.14 -0.05 -0.04 0.03 5 6 0.03 0.02 0.14 0.02 -0.02 -0.06 -0.06 -0.05 0.03 6 6 -0.03 0.02 -0.14 0.02 0.02 -0.06 -0.06 0.05 0.03 7 1 0.09 0.03 0.04 0.05 -0.27 -0.12 0.32 0.54 0.01 8 1 -0.14 -0.13 0.09 -0.31 0.01 0.19 -0.13 0.07 0.05 9 1 0.03 0.00 0.16 0.09 0.02 0.39 0.00 -0.04 0.13 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 -0.09 -0.14 0.42 0.04 0.07 -0.19 -0.02 -0.03 -0.01 13 1 0.22 0.28 0.25 0.03 -0.18 -0.10 -0.09 -0.10 0.01 14 1 -0.22 0.28 -0.25 0.03 0.18 -0.10 -0.09 0.10 0.01 15 1 0.09 -0.14 -0.42 0.04 -0.07 -0.19 -0.02 0.03 -0.01 16 1 -0.09 0.03 -0.04 0.05 0.27 -0.12 0.32 -0.54 0.01 4 5 6 A A A Frequencies -- 472.9583 529.8024 550.9110 Red. masses -- 3.6832 2.3171 2.0419 Frc consts -- 0.4854 0.3832 0.3651 IR Inten -- 0.0124 0.7418 10.0488 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 0.04 -0.17 0.07 0.10 0.12 0.15 0.04 -0.02 0.01 3 6 -0.04 -0.17 -0.07 -0.10 0.12 -0.15 0.04 0.02 0.01 4 6 -0.25 0.03 -0.04 -0.04 -0.07 0.04 0.09 -0.07 0.01 5 6 -0.03 0.14 0.00 0.01 -0.04 -0.01 -0.12 -0.13 0.03 6 6 0.03 0.14 0.00 -0.01 -0.04 0.01 -0.12 0.13 0.03 7 1 0.07 -0.25 0.05 0.28 0.28 0.17 -0.08 -0.28 -0.05 8 1 0.44 0.03 -0.01 0.31 -0.19 -0.08 0.26 0.11 -0.04 9 1 0.15 0.03 -0.14 -0.07 -0.10 -0.29 0.01 -0.06 -0.16 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 0.06 0.03 0.09 0.02 -0.02 -0.05 0.01 -0.04 -0.20 13 1 0.04 0.24 0.04 0.00 -0.11 -0.02 -0.26 -0.37 -0.08 14 1 -0.04 0.24 -0.04 0.00 -0.11 0.02 -0.26 0.37 -0.08 15 1 -0.06 0.03 -0.09 -0.02 -0.02 0.05 0.01 0.04 -0.20 16 1 -0.07 -0.25 -0.05 -0.28 0.28 -0.17 -0.08 0.28 -0.05 7 8 9 A A A Frequencies -- 750.8950 831.7914 839.6949 Red. masses -- 1.4780 1.4012 2.0287 Frc consts -- 0.4910 0.5712 0.8428 IR Inten -- 32.7482 0.5348 123.4899 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 -0.06 -0.03 0.03 -0.02 0.02 0.06 0.17 0.01 3 6 -0.06 0.06 -0.03 -0.03 -0.02 -0.02 0.06 -0.17 0.01 4 6 -0.02 0.06 0.00 -0.07 0.01 0.06 -0.07 0.02 -0.02 5 6 0.06 0.03 0.07 -0.03 0.00 0.08 0.05 0.07 0.04 6 6 0.06 -0.03 0.07 0.03 0.00 -0.08 0.05 -0.07 0.04 7 1 0.12 0.28 0.04 0.07 0.10 0.04 -0.29 -0.48 -0.12 8 1 0.12 0.05 -0.04 -0.31 -0.18 0.05 -0.04 0.00 -0.02 9 1 -0.08 -0.04 -0.13 0.22 0.17 0.29 -0.09 -0.04 -0.06 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 0.19 0.25 -0.33 0.00 0.19 -0.20 0.12 0.19 -0.20 13 1 -0.19 -0.30 -0.09 -0.05 -0.30 -0.03 -0.12 -0.09 -0.04 14 1 -0.19 0.30 -0.09 0.05 -0.30 0.03 -0.12 0.09 -0.04 15 1 0.19 -0.25 -0.33 0.00 0.19 0.20 0.12 -0.19 -0.20 16 1 0.12 -0.28 0.04 -0.07 0.10 -0.04 -0.29 0.48 -0.12 10 11 12 A A A Frequencies -- 883.5206 926.7325 957.4127 Red. masses -- 3.2484 1.3779 1.2359 Frc consts -- 1.4940 0.6972 0.6675 IR Inten -- 8.6401 4.0216 41.8292 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 0.00 0.02 0.02 0.00 0.02 -0.03 0.01 -0.03 -0.04 3 6 0.00 0.02 -0.02 0.00 -0.02 -0.03 -0.01 -0.03 0.04 4 6 -0.07 0.17 -0.03 -0.06 0.00 0.10 -0.04 -0.02 0.04 5 6 -0.12 -0.23 0.00 0.01 0.00 -0.04 -0.02 0.00 -0.06 6 6 0.12 -0.23 0.00 0.01 0.00 -0.04 0.02 0.00 0.06 7 1 -0.01 0.00 0.01 0.21 -0.10 -0.04 0.11 0.51 0.07 8 1 0.11 0.17 0.01 0.40 0.00 -0.02 -0.13 0.25 -0.02 9 1 0.02 0.38 -0.06 -0.24 0.00 -0.34 0.13 -0.20 0.15 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 -0.34 -0.19 0.21 -0.13 0.01 0.06 0.01 -0.13 0.11 13 1 -0.05 0.08 0.07 0.26 0.02 0.02 0.03 0.18 0.01 14 1 0.05 0.08 -0.07 0.26 -0.02 0.02 -0.03 0.18 -0.01 15 1 0.34 -0.19 -0.21 -0.13 -0.01 0.06 -0.01 -0.13 -0.11 16 1 0.01 0.00 -0.01 0.21 0.10 -0.04 -0.11 0.51 -0.07 13 14 15 A A A Frequencies -- 995.7390 1012.3139 1036.5216 Red. masses -- 2.9588 1.5731 1.0248 Frc consts -- 1.7284 0.9498 0.6487 IR Inten -- 4.6924 24.5608 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 -0.02 0.00 -0.01 0.02 0.12 0.02 0.00 0.00 -0.01 3 6 -0.02 0.00 -0.01 -0.02 0.12 -0.02 0.00 0.00 -0.01 4 6 0.10 -0.16 0.04 -0.07 -0.04 0.04 0.00 0.00 -0.01 5 6 -0.06 0.22 -0.01 -0.02 -0.02 -0.04 -0.01 -0.01 0.02 6 6 -0.06 -0.22 -0.01 0.02 -0.02 0.04 -0.01 0.01 0.02 7 1 0.01 0.07 0.00 -0.24 -0.44 -0.10 0.18 -0.09 -0.02 8 1 0.05 0.12 0.03 -0.13 0.10 0.00 0.00 -0.46 0.04 9 1 0.06 0.33 0.00 0.19 -0.26 0.23 -0.03 0.42 -0.06 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 -0.32 0.39 -0.13 0.04 -0.14 0.09 0.12 -0.07 0.00 13 1 -0.09 0.02 -0.05 0.02 0.07 0.00 -0.19 0.06 0.00 14 1 -0.09 -0.02 -0.05 -0.02 0.07 0.00 -0.19 -0.06 0.00 15 1 -0.32 -0.39 -0.13 -0.04 -0.14 -0.09 0.12 0.07 0.00 16 1 0.01 -0.07 0.00 0.24 -0.44 0.10 0.18 0.09 -0.02 16 17 18 A A A Frequencies -- 1048.7589 1126.6744 1140.4675 Red. masses -- 1.7563 2.3377 1.2953 Frc consts -- 1.1382 1.7484 0.9926 IR Inten -- 1.6679 2.1957 4.9942 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 0.03 -0.03 0.02 0.00 -0.02 0.00 -0.03 0.03 -0.03 3 6 -0.03 -0.03 -0.02 0.00 -0.02 0.00 -0.03 -0.03 -0.03 4 6 -0.01 0.09 -0.02 -0.05 0.08 0.04 0.04 0.06 -0.02 5 6 0.13 -0.05 0.05 0.19 -0.05 -0.10 0.01 -0.06 0.04 6 6 -0.13 -0.05 -0.05 -0.19 -0.05 0.10 0.01 0.06 0.04 7 1 0.07 -0.07 0.01 -0.10 0.04 0.01 -0.17 0.05 -0.03 8 1 -0.01 0.33 -0.01 -0.16 -0.50 0.06 -0.01 -0.18 0.00 9 1 0.01 -0.48 0.02 0.06 0.21 0.04 0.07 0.19 0.06 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 -0.17 0.22 -0.09 0.15 -0.16 0.07 -0.41 0.23 -0.01 13 1 0.09 -0.15 0.01 0.09 0.20 -0.03 0.33 -0.22 0.05 14 1 -0.09 -0.15 -0.01 -0.09 0.20 0.03 0.33 0.22 0.05 15 1 0.17 0.22 0.09 -0.15 -0.16 -0.07 -0.41 -0.23 -0.01 16 1 -0.07 -0.07 -0.01 0.10 0.04 -0.01 -0.17 -0.05 -0.03 19 20 21 A A A Frequencies -- 1142.1812 1186.5117 1202.1878 Red. masses -- 1.3977 1.3694 1.3803 Frc consts -- 1.0743 1.1359 1.1753 IR Inten -- 0.3768 1.4901 2.8981 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 -0.02 0.03 -0.04 -0.04 0.04 -0.07 -0.07 0.04 -0.05 3 6 0.02 0.03 0.04 0.04 0.04 0.07 -0.07 -0.04 -0.05 4 6 -0.04 0.01 -0.05 -0.05 -0.01 -0.08 0.06 -0.03 0.05 5 6 0.03 -0.03 0.09 -0.02 0.00 0.00 0.01 0.02 0.00 6 6 -0.03 -0.03 -0.09 0.02 0.00 0.00 0.01 -0.02 0.00 7 1 -0.11 0.12 -0.02 -0.29 0.23 -0.02 -0.20 0.09 -0.04 8 1 0.12 0.06 0.01 0.19 -0.37 0.07 0.10 -0.45 0.07 9 1 0.01 -0.06 -0.01 0.03 -0.24 0.02 0.04 -0.45 0.02 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 0.52 -0.21 -0.06 -0.26 0.15 -0.02 0.09 -0.04 0.00 13 1 -0.34 -0.04 0.00 0.10 -0.09 -0.01 -0.05 0.06 0.00 14 1 0.34 -0.04 0.00 -0.10 -0.09 0.01 -0.05 -0.06 0.00 15 1 -0.52 -0.21 0.06 0.26 0.15 0.02 0.09 0.04 0.00 16 1 0.11 0.12 0.02 0.29 0.23 0.02 -0.20 -0.09 -0.04 22 23 24 A A A Frequencies -- 1225.7009 1225.8731 1231.2603 Red. masses -- 1.1630 1.2724 1.7149 Frc consts -- 1.0294 1.1266 1.5318 IR Inten -- 0.9118 2.8628 2.1478 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 -0.02 0.03 -0.02 0.08 -0.04 -0.03 0.07 -0.07 0.03 3 6 0.02 0.03 0.02 0.08 0.04 -0.03 0.07 0.07 0.03 4 6 -0.03 -0.04 -0.04 -0.02 0.01 0.05 -0.06 -0.10 -0.06 5 6 0.04 0.00 -0.01 -0.01 0.01 -0.01 -0.02 0.04 0.03 6 6 -0.04 0.00 0.01 -0.01 -0.01 -0.01 -0.02 -0.04 0.03 7 1 -0.01 0.04 -0.01 -0.57 0.27 0.00 0.03 0.01 0.03 8 1 0.09 0.24 0.00 0.05 0.00 0.03 -0.23 -0.29 0.02 9 1 0.03 0.27 0.04 -0.09 0.21 -0.12 -0.11 -0.20 -0.15 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 0.12 -0.08 0.02 0.09 -0.08 0.03 0.08 0.02 -0.04 13 1 0.48 -0.32 -0.01 -0.04 0.02 -0.01 0.39 -0.29 0.03 14 1 -0.48 -0.32 0.01 -0.05 -0.02 -0.01 0.39 0.29 0.03 15 1 -0.12 -0.08 -0.02 0.09 0.08 0.03 0.08 -0.02 -0.04 16 1 0.01 0.04 0.01 -0.57 -0.27 0.00 0.03 -0.01 0.03 25 26 27 A A A Frequencies -- 1240.7125 1279.2806 1279.9448 Red. masses -- 1.2870 1.1002 1.1005 Frc consts -- 1.1673 1.0609 1.0622 IR Inten -- 1.3600 17.1070 14.5350 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 -0.04 0.03 -0.09 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.04 0.03 0.09 0.01 0.01 0.00 0.00 0.00 0.00 4 6 -0.03 0.02 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 5 6 -0.01 0.00 -0.01 -0.04 -0.05 0.02 0.04 0.04 -0.01 6 6 0.01 0.00 0.01 -0.04 0.05 0.02 -0.04 0.04 0.01 7 1 0.63 -0.18 -0.10 -0.02 0.01 0.00 -0.02 0.02 0.01 8 1 0.04 -0.17 0.01 0.00 0.01 0.01 0.01 0.05 0.00 9 1 0.02 -0.11 0.01 0.00 0.01 0.00 0.01 0.06 0.01 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 0.01 -0.06 0.05 0.14 0.21 -0.42 -0.24 -0.14 0.40 13 1 0.02 -0.06 -0.02 0.19 0.44 0.17 -0.33 -0.34 -0.16 14 1 -0.02 -0.06 0.02 0.19 -0.44 0.17 0.33 -0.34 0.16 15 1 -0.01 -0.06 -0.05 0.14 -0.21 -0.42 0.24 -0.14 -0.40 16 1 -0.63 -0.18 0.10 -0.02 -0.01 0.00 0.02 0.02 -0.01 28 29 30 A A A Frequencies -- 1289.7468 1308.3303 1318.7787 Red. masses -- 1.2977 1.1321 1.3599 Frc consts -- 1.2718 1.1417 1.3935 IR Inten -- 14.4660 50.7522 4.1169 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 0.01 -0.03 0.03 0.00 0.00 0.00 0.02 -0.03 0.03 3 6 -0.01 -0.03 -0.03 0.00 0.00 0.00 -0.02 -0.03 -0.03 4 6 0.01 0.07 0.00 0.05 0.00 0.03 0.09 0.06 0.04 5 6 -0.07 0.03 -0.01 0.04 -0.04 0.00 -0.03 0.01 -0.01 6 6 0.07 0.03 0.01 0.04 0.04 0.00 0.03 0.01 0.01 7 1 -0.07 0.01 0.02 0.02 0.00 0.01 -0.03 0.00 0.02 8 1 -0.29 -0.13 0.08 -0.45 0.03 0.10 0.44 -0.12 -0.10 9 1 -0.14 -0.27 -0.27 -0.19 -0.06 -0.41 0.16 -0.11 0.41 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 0.19 -0.22 0.13 -0.18 0.08 0.01 0.13 -0.13 0.07 13 1 0.20 -0.25 -0.04 -0.16 0.10 -0.01 0.10 -0.12 -0.01 14 1 -0.20 -0.25 0.04 -0.16 -0.10 -0.01 -0.10 -0.12 0.01 15 1 -0.19 -0.22 -0.13 -0.18 -0.08 0.01 -0.13 -0.13 -0.07 16 1 0.07 0.01 -0.02 0.02 0.00 0.01 0.03 0.00 -0.02 31 32 33 A A A Frequencies -- 1334.3810 1639.4420 2663.1207 Red. masses -- 1.6650 8.2191 1.0805 Frc consts -- 1.7467 13.0157 4.5149 IR Inten -- 2.8771 3.3393 5.8104 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 0.05 -0.05 0.02 0.50 -0.02 -0.28 0.00 0.00 0.00 3 6 0.05 0.05 0.02 -0.50 -0.02 0.28 0.00 0.00 0.00 4 6 -0.09 -0.08 -0.03 0.03 0.01 -0.02 -0.01 0.00 0.01 5 6 0.09 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.05 6 6 0.09 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 0.05 7 1 -0.03 0.02 0.02 -0.13 -0.05 -0.29 0.00 0.00 -0.01 8 1 0.20 -0.14 -0.04 0.06 -0.04 0.01 0.03 0.01 0.16 9 1 0.03 -0.15 0.16 -0.05 0.20 -0.15 -0.11 0.00 0.05 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 -0.41 0.22 0.01 0.01 -0.01 0.01 0.19 0.33 0.23 13 1 -0.34 0.17 -0.03 0.01 -0.01 0.00 -0.10 -0.14 0.48 14 1 -0.34 -0.17 -0.03 -0.01 -0.01 0.00 0.10 -0.14 -0.48 15 1 -0.41 -0.22 0.01 -0.01 -0.01 -0.01 -0.19 0.33 -0.23 16 1 -0.03 -0.02 0.02 0.13 -0.05 0.29 0.00 0.00 0.01 34 35 36 A A A Frequencies -- 2676.6229 2688.9598 2692.0215 Red. masses -- 1.0858 1.0874 1.0909 Frc consts -- 4.5831 4.6323 4.6578 IR Inten -- 7.0491 0.0201 85.3216 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 0.00 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 0.02 0.00 -0.03 0.03 0.00 -0.05 -0.02 0.00 0.04 5 6 0.01 0.01 0.04 0.00 -0.01 -0.02 0.01 0.01 0.04 6 6 0.01 -0.01 0.04 0.00 -0.01 0.02 0.01 -0.01 0.04 7 1 0.00 0.01 -0.04 -0.01 -0.01 0.08 0.00 -0.01 0.08 8 1 0.07 0.03 0.33 -0.11 -0.05 -0.46 -0.09 -0.04 -0.37 9 1 -0.26 0.00 0.11 0.43 0.00 -0.19 0.36 0.00 -0.16 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 -0.16 -0.29 -0.20 0.07 0.12 0.09 -0.15 -0.27 -0.19 13 1 0.08 0.11 -0.36 -0.02 -0.04 0.11 0.05 0.08 -0.24 14 1 0.08 -0.11 -0.36 0.02 -0.04 -0.11 0.05 -0.08 -0.24 15 1 -0.16 0.29 -0.20 -0.07 0.12 -0.09 -0.15 0.27 -0.19 16 1 0.00 -0.01 -0.04 0.01 -0.01 -0.08 0.00 0.01 0.08 37 38 39 A A A Frequencies -- 2738.6341 2738.7819 2751.7509 Red. masses -- 1.0447 1.0513 1.0496 Frc consts -- 4.6163 4.6463 4.6829 IR Inten -- 41.3167 26.8543 78.8089 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 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 4 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.04 0.00 -0.01 5 6 -0.02 -0.04 0.01 0.03 0.03 -0.02 0.00 0.00 0.00 6 6 0.02 -0.04 -0.01 0.03 -0.03 -0.02 0.00 0.00 0.00 7 1 0.00 0.02 -0.09 0.00 0.00 -0.01 0.01 0.04 -0.23 8 1 0.01 0.01 0.04 0.00 0.00 0.01 0.07 0.04 0.43 9 1 0.00 0.00 0.00 -0.06 0.00 0.03 0.44 0.00 -0.23 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 0.21 0.37 0.30 -0.18 -0.33 -0.27 0.00 0.00 0.00 13 1 0.08 0.10 -0.45 -0.09 -0.12 0.51 -0.01 -0.01 0.04 14 1 -0.08 0.11 0.45 -0.09 0.12 0.50 -0.01 0.01 0.04 15 1 -0.21 0.37 -0.30 -0.18 0.33 -0.27 0.00 0.00 0.00 16 1 0.00 0.02 0.09 0.00 0.00 -0.01 0.01 -0.04 -0.24 40 41 42 A A A Frequencies -- 2752.1225 2757.4434 2770.0764 Red. masses -- 1.0567 1.0592 1.0765 Frc consts -- 4.7158 4.7453 4.8666 IR Inten -- 1.9643 0.3919 140.1264 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 0.01 0.01 -0.04 0.00 0.01 -0.03 0.00 -0.01 0.05 3 6 -0.01 0.01 0.04 0.00 0.01 0.03 0.00 0.01 0.05 4 6 -0.03 0.00 0.00 0.03 0.00 0.02 0.01 0.00 0.02 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 -0.02 -0.10 0.52 -0.01 -0.09 0.44 0.03 0.12 -0.64 8 1 -0.04 -0.03 -0.27 0.07 0.04 0.40 -0.04 -0.02 -0.22 9 1 -0.33 0.00 0.17 0.31 0.00 -0.17 -0.11 0.00 0.06 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 0.03 0.05 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.01 0.01 -0.05 0.01 0.01 -0.04 0.00 0.01 -0.03 14 1 -0.01 0.01 0.05 -0.01 0.01 0.04 0.00 -0.01 -0.03 15 1 -0.03 0.05 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.02 -0.10 -0.52 0.01 -0.09 -0.44 0.03 -0.12 -0.64 ------------------- - 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 -- 342.02555 429.65909 661.88311 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 352938.2 (Joules/Mol) 84.35424 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 230.23 366.39 509.21 680.48 762.27 (Kelvin) 792.64 1080.37 1196.76 1208.13 1271.19 1333.36 1377.50 1432.64 1456.49 1491.32 1508.93 1621.03 1640.88 1643.34 1707.12 1729.68 1763.51 1763.76 1771.51 1785.11 1840.60 1841.55 1855.66 1882.39 1897.43 1919.87 2358.79 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= 0.217974 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 0.236841D-48 -48.625543 -111.964451 Total V=0 0.160870D+14 13.206474 30.409031 Vib (Bot) 0.725824D-61 -61.139169 -140.778139 Vib (Bot) 1 0.126338D+01 0.101532 0.233787 Vib (Bot) 2 0.764722D+00 -0.116497 -0.268243 Vib (Bot) 3 0.519968D+00 -0.284023 -0.653987 Vib (Bot) 4 0.355747D+00 -0.448859 -1.033537 Vib (Bot) 5 0.301921D+00 -0.520107 -1.197590 Vib (Bot) 6 0.284611D+00 -0.545749 -1.256632 Vib (V=0) 0.493002D+01 0.692849 1.595343 Vib (V=0) 1 0.185872D+01 0.269214 0.619887 Vib (V=0) 2 0.141367D+01 0.150349 0.346192 Vib (V=0) 3 0.122136D+01 0.086845 0.199969 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 0.072627 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.111642D+06 5.047828 11.623054 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005609 0.000082614 0.000084792 2 6 0.000018957 -0.000069514 0.000067041 3 6 -0.000005876 0.000065567 -0.000077500 4 6 -0.000109066 -0.000042817 -0.000027263 5 6 0.000109377 0.000064646 0.000025194 6 6 -0.000014028 -0.000101675 -0.000076798 7 1 -0.000021430 0.000023774 -0.000034380 8 1 -0.000009870 -0.000002103 -0.000019812 9 1 -0.000010614 -0.000007093 -0.000009234 10 1 0.000013115 0.000000520 0.000018602 11 1 0.000006956 0.000007892 0.000011427 12 1 -0.000005449 -0.000013152 -0.000014471 13 1 -0.000007254 -0.000000444 -0.000012295 14 1 0.000006882 0.000000761 0.000011951 15 1 0.000015983 0.000009151 0.000008167 16 1 0.000006707 -0.000018127 0.000044579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109377 RMS 0.000043069 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083399 RMS 0.000016955 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= 72.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037212 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 2.81793 -0.00001 0.00000 0.00004 0.00004 2.81797 R2 2.99218 -0.00008 0.00000 -0.00045 -0.00045 2.99172 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 2.57591 0.00003 0.00000 0.00011 0.00011 2.57602 R6 2.04662 -0.00005 0.00000 -0.00021 -0.00021 2.04641 R7 2.81792 -0.00001 0.00000 0.00006 0.00006 2.81797 R8 2.04663 -0.00005 0.00000 -0.00022 -0.00022 2.04641 R9 2.99219 -0.00008 0.00000 -0.00046 -0.00046 2.99172 R10 2.08267 0.00002 0.00000 0.00012 0.00012 2.08280 R11 2.07785 0.00001 0.00000 0.00006 0.00006 2.07791 R12 2.94858 0.00004 0.00000 0.00028 0.00028 2.94886 R13 2.08461 -0.00002 0.00000 -0.00007 -0.00007 2.08454 R14 2.08832 0.00001 0.00000 0.00006 0.00006 2.08838 R15 2.08833 0.00001 0.00000 0.00006 0.00006 2.08838 R16 2.08461 -0.00002 0.00000 -0.00007 -0.00007 2.08454 A1 1.72223 0.00001 0.00000 0.00009 0.00009 1.72232 A2 1.99803 0.00000 0.00000 -0.00004 -0.00004 1.99800 A3 2.00262 0.00000 0.00000 0.00007 0.00007 2.00269 A4 1.93343 0.00000 0.00000 0.00010 0.00010 1.93353 A5 1.93175 -0.00001 0.00000 0.00010 0.00010 1.93185 A6 1.87302 -0.00001 0.00000 -0.00027 -0.00027 1.87275 A7 1.92803 -0.00002 0.00000 -0.00020 -0.00020 1.92784 A8 2.05058 0.00000 0.00000 0.00008 0.00008 2.05066 A9 2.15484 0.00001 0.00000 0.00010 0.00010 2.15494 A10 1.92807 -0.00002 0.00000 -0.00023 -0.00023 1.92784 A11 2.15481 0.00001 0.00000 0.00013 0.00013 2.15494 A12 2.05056 0.00001 0.00000 0.00010 0.00010 2.05066 A13 1.72222 0.00001 0.00000 0.00010 0.00010 1.72232 A14 1.99804 0.00000 0.00000 -0.00004 -0.00004 1.99800 A15 2.00263 0.00000 0.00000 0.00007 0.00007 2.00269 A16 1.93343 0.00000 0.00000 0.00010 0.00010 1.93353 A17 1.93175 -0.00001 0.00000 0.00010 0.00010 1.93185 A18 1.87302 -0.00001 0.00000 -0.00027 -0.00027 1.87275 A19 2.05143 0.00000 0.00000 -0.00019 -0.00019 2.05124 A20 1.88242 0.00001 0.00000 0.00029 0.00029 1.88271 A21 1.87496 0.00000 0.00000 0.00017 0.00017 1.87512 A22 1.89209 -0.00001 0.00000 -0.00013 -0.00013 1.89196 A23 1.89053 0.00000 0.00000 -0.00016 -0.00016 1.89036 A24 1.86429 0.00000 0.00000 0.00005 0.00005 1.86434 A25 2.05143 0.00000 0.00000 -0.00019 -0.00019 2.05124 A26 1.87495 0.00000 0.00000 0.00017 0.00017 1.87512 A27 1.88242 0.00001 0.00000 0.00028 0.00028 1.88271 A28 1.89052 0.00000 0.00000 -0.00016 -0.00016 1.89036 A29 1.89210 -0.00001 0.00000 -0.00013 -0.00013 1.89196 A30 1.86429 0.00000 0.00000 0.00005 0.00005 1.86434 D1 -1.16649 -0.00001 0.00000 -0.00027 -0.00027 -1.16676 D2 1.43506 -0.00001 0.00000 -0.00027 -0.00027 1.43479 D3 0.88655 0.00000 0.00000 -0.00012 -0.00012 0.88643 D4 -2.79509 0.00000 0.00000 -0.00012 -0.00012 -2.79521 D5 3.06374 -0.00001 0.00000 -0.00047 -0.00047 3.06327 D6 -0.61790 0.00000 0.00000 -0.00047 -0.00047 -0.61837 D7 0.70414 0.00000 0.00000 0.00055 0.00055 0.70468 D8 -1.43139 0.00001 0.00000 0.00075 0.00075 -1.43064 D9 2.84791 0.00000 0.00000 0.00047 0.00047 2.84838 D10 -1.39745 0.00000 0.00000 0.00050 0.00050 -1.39694 D11 2.75021 0.00000 0.00000 0.00071 0.00071 2.75092 D12 0.74633 -0.00001 0.00000 0.00042 0.00042 0.74675 D13 2.81029 0.00001 0.00000 0.00071 0.00071 2.81100 D14 0.67476 0.00001 0.00000 0.00092 0.00092 0.67567 D15 -1.32912 0.00000 0.00000 0.00063 0.00063 -1.32849 D16 1.60819 0.00000 0.00000 -0.00012 -0.00012 1.60807 D17 -0.95490 0.00000 0.00000 -0.00013 -0.00013 -0.95503 D18 -0.95492 0.00000 0.00000 -0.00010 -0.00010 -0.95503 D19 2.76516 0.00000 0.00000 -0.00010 -0.00011 2.76506 D20 -1.16650 -0.00001 0.00000 -0.00026 -0.00026 -1.16676 D21 0.88653 0.00000 0.00000 -0.00010 -0.00010 0.88643 D22 3.06374 -0.00001 0.00000 -0.00046 -0.00046 3.06327 D23 1.43502 -0.00001 0.00000 -0.00024 -0.00024 1.43479 D24 -2.79513 0.00000 0.00000 -0.00008 -0.00008 -2.79521 D25 -0.61792 0.00000 0.00000 -0.00044 -0.00044 -0.61837 D26 0.70411 0.00000 0.00000 0.00057 0.00057 0.70468 D27 2.84788 0.00000 0.00000 0.00050 0.00050 2.84838 D28 -1.43142 0.00001 0.00000 0.00078 0.00078 -1.43064 D29 -1.39747 0.00000 0.00000 0.00053 0.00053 -1.39694 D30 0.74629 -0.00001 0.00000 0.00046 0.00046 0.74675 D31 2.75018 0.00000 0.00000 0.00074 0.00074 2.75092 D32 2.81026 0.00001 0.00000 0.00074 0.00074 2.81100 D33 -1.32916 0.00000 0.00000 0.00067 0.00067 -1.32849 D34 0.67472 0.00001 0.00000 0.00095 0.00095 0.67567 D35 -0.60108 0.00000 0.00000 -0.00072 -0.00072 -0.60179 D36 1.52646 0.00000 0.00000 -0.00076 -0.00076 1.52570 D37 -2.73992 0.00000 0.00000 -0.00085 -0.00085 -2.74076 D38 -2.73990 0.00000 0.00000 -0.00086 -0.00086 -2.74076 D39 -0.61237 0.00000 0.00000 -0.00090 -0.00090 -0.61327 D40 1.40444 -0.00001 0.00000 -0.00099 -0.00099 1.40345 D41 1.52647 0.00000 0.00000 -0.00076 -0.00076 1.52570 D42 -2.62918 0.00000 0.00000 -0.00081 -0.00081 -2.62999 D43 -0.61237 0.00000 0.00000 -0.00090 -0.00090 -0.61327 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001381 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-9.702841D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4912 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5834 -DE/DX = -0.0001 ! ! R3 R(1,8) 1.1021 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0995 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3631 -DE/DX = 0.0 ! ! R6 R(2,7) 1.083 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4912 -DE/DX = 0.0 ! ! R8 R(3,16) 1.083 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5834 -DE/DX = -0.0001 ! ! R10 R(4,10) 1.1021 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0996 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5603 -DE/DX = 0.0 ! ! R13 R(5,12) 1.1031 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1051 -DE/DX = 0.0 ! ! R15 R(6,14) 1.1051 -DE/DX = 0.0 ! ! R16 R(6,15) 1.1031 -DE/DX = 0.0 ! ! A1 A(2,1,6) 98.6767 -DE/DX = 0.0 ! ! A2 A(2,1,8) 114.4789 -DE/DX = 0.0 ! ! A3 A(2,1,9) 114.7418 -DE/DX = 0.0 ! ! A4 A(6,1,8) 110.7776 -DE/DX = 0.0 ! ! A5 A(6,1,9) 110.6813 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.3163 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.4681 -DE/DX = 0.0 ! ! A8 A(1,2,7) 117.4898 -DE/DX = 0.0 ! ! A9 A(3,2,7) 123.4633 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.4702 -DE/DX = 0.0 ! ! A11 A(2,3,16) 123.4617 -DE/DX = 0.0 ! ! A12 A(4,3,16) 117.4887 -DE/DX = 0.0 ! ! A13 A(3,4,5) 98.6761 -DE/DX = 0.0 ! ! A14 A(3,4,10) 114.4793 -DE/DX = 0.0 ! ! A15 A(3,4,11) 114.7421 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.7775 -DE/DX = 0.0 ! ! A17 A(5,4,11) 110.6811 -DE/DX = 0.0 ! ! A18 A(10,4,11) 107.3164 -DE/DX = 0.0 ! ! A19 A(4,5,6) 117.5384 -DE/DX = 0.0 ! ! A20 A(4,5,12) 107.8546 -DE/DX = 0.0 ! ! A21 A(4,5,13) 107.4271 -DE/DX = 0.0 ! ! A22 A(6,5,12) 108.409 -DE/DX = 0.0 ! ! A23 A(6,5,13) 108.3191 -DE/DX = 0.0 ! ! A24 A(12,5,13) 106.8161 -DE/DX = 0.0 ! ! A25 A(1,6,5) 117.5385 -DE/DX = 0.0 ! ! A26 A(1,6,14) 107.427 -DE/DX = 0.0 ! ! A27 A(1,6,15) 107.855 -DE/DX = 0.0 ! ! A28 A(5,6,14) 108.3188 -DE/DX = 0.0 ! ! A29 A(5,6,15) 108.4092 -DE/DX = 0.0 ! ! A30 A(14,6,15) 106.8159 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -66.8351 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 82.2228 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 50.7954 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) -160.1466 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) 175.5392 -DE/DX = 0.0 ! ! D6 D(9,1,2,7) -35.4029 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 40.3441 -DE/DX = 0.0 ! ! D8 D(2,1,6,14) -82.0128 -DE/DX = 0.0 ! ! D9 D(2,1,6,15) 163.1733 -DE/DX = 0.0 ! ! D10 D(8,1,6,5) -80.0678 -DE/DX = 0.0 ! ! D11 D(8,1,6,14) 157.5753 -DE/DX = 0.0 ! ! D12 D(8,1,6,15) 42.7614 -DE/DX = 0.0 ! ! D13 D(9,1,6,5) 161.0176 -DE/DX = 0.0 ! ! D14 D(9,1,6,14) 38.6607 -DE/DX = 0.0 ! ! D15 D(9,1,6,15) -76.1532 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 92.1428 -DE/DX = 0.0 ! ! D17 D(1,2,3,16) -54.7119 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -54.7131 -DE/DX = 0.0 ! ! D19 D(7,2,3,16) 158.4323 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -66.8356 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 50.7946 -DE/DX = 0.0 ! ! D22 D(2,3,4,11) 175.5391 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 82.2209 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -160.1489 -DE/DX = 0.0 ! ! D25 D(16,3,4,11) -35.4044 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 40.3427 -DE/DX = 0.0 ! ! D27 D(3,4,5,12) 163.1714 -DE/DX = 0.0 ! ! D28 D(3,4,5,13) -82.0146 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) -80.0693 -DE/DX = 0.0 ! ! D30 D(10,4,5,12) 42.7594 -DE/DX = 0.0 ! ! D31 D(10,4,5,13) 157.5734 -DE/DX = 0.0 ! ! D32 D(11,4,5,6) 161.0161 -DE/DX = 0.0 ! ! D33 D(11,4,5,12) -76.1552 -DE/DX = 0.0 ! ! D34 D(11,4,5,13) 38.6588 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -34.4392 -DE/DX = 0.0 ! ! D36 D(4,5,6,14) 87.4597 -DE/DX = 0.0 ! ! D37 D(4,5,6,15) -156.9856 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) -156.985 -DE/DX = 0.0 ! ! D39 D(12,5,6,14) -35.086 -DE/DX = 0.0 ! ! D40 D(12,5,6,15) 80.4686 -DE/DX = 0.0 ! ! D41 D(13,5,6,1) 87.46 -DE/DX = 0.0 ! ! D42 D(13,5,6,14) -150.641 -DE/DX = 0.0 ! ! D43 D(13,5,6,15) -35.0864 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C6H10|JR3915|25-Jan-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-1.8242072469,-1.9236642255,-0.0599184528|C,-0. 3847738193,-1.6749200697,0.2397186102|C,-0.0508182637,-0.3879676923,-0 .0607799632|C,-0.2115019986,0.4857368241,1.1368964786|C,-1.786248433,0 .4056132909,1.2814593095|C,-2.4635105655,-0.9788410567,1.0381386362|H, 0.05977678,-2.2324669668,1.0548590672|H,-2.1397629509,-1.6177748486,-1 .0706070188|H,-2.1512982503,-2.9634703868,0.084381631|H,0.2842476703,0 .1094949261,2.0464595614|H,0.1128860696,1.5265959905,0.9940852725|H,-2 .0507038294,0.7493359559,2.2957621017|H,-2.2210990834,1.1342331588,0.5 734695406|H,-2.4675668441,-1.536041243,1.9924695596|H,-3.5182422694,-0 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 15:40:50 2018.