Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5900. 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 14-Nov-2017 ****************************************** %chk=H:\Uni 3\Comp\Exercise 2\Hexadiene\B3LY_Optimised_hexadiene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity gfprint integral=g rid=ultrafine pop=full ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-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 -1.2176 -0.77147 -0.00018 C -1.21766 0.77137 0.00021 C 0.13352 1.42107 -0.0001 C 1.28344 0.73091 -0.00007 C 1.2835 -0.7308 0.00012 C 0.13365 -1.42105 0.00001 H -1.78348 -1.13601 0.88349 H -1.78371 1.1359 -0.88336 H 0.1165 2.50973 -0.00031 H 2.25338 1.22346 -0.00022 H 2.25348 -1.22328 0.00029 H 0.11672 -2.50972 0.00003 H -1.78303 -1.13561 -0.88431 H -1.783 1.13543 0.88444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5428 estimate D2E/DX2 ! ! R2 R(1,6) 1.4993 estimate D2E/DX2 ! ! R3 R(1,7) 1.1109 estimate D2E/DX2 ! ! R4 R(1,13) 1.1109 estimate D2E/DX2 ! ! R5 R(2,3) 1.4993 estimate D2E/DX2 ! ! R6 R(2,8) 1.1109 estimate D2E/DX2 ! ! R7 R(2,14) 1.1109 estimate D2E/DX2 ! ! R8 R(3,4) 1.3411 estimate D2E/DX2 ! ! R9 R(3,9) 1.0888 estimate D2E/DX2 ! ! R10 R(4,5) 1.4617 estimate D2E/DX2 ! ! R11 R(4,10) 1.0878 estimate D2E/DX2 ! ! R12 R(5,6) 1.3411 estimate D2E/DX2 ! ! R13 R(5,11) 1.0878 estimate D2E/DX2 ! ! R14 R(6,12) 1.0888 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.6775 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.1437 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.1465 estimate D2E/DX2 ! ! A4 A(6,1,7) 108.4712 estimate D2E/DX2 ! ! A5 A(6,1,13) 108.4713 estimate D2E/DX2 ! ! A6 A(7,1,13) 105.4421 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.6774 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.1456 estimate D2E/DX2 ! ! A9 A(1,2,14) 109.1448 estimate D2E/DX2 ! ! A10 A(3,2,8) 108.4736 estimate D2E/DX2 ! ! A11 A(3,2,14) 108.4692 estimate D2E/DX2 ! ! A12 A(8,2,14) 105.4417 estimate D2E/DX2 ! ! A13 A(2,3,4) 123.3489 estimate D2E/DX2 ! ! A14 A(2,3,9) 114.784 estimate D2E/DX2 ! ! A15 A(4,3,9) 121.8671 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.9737 estimate D2E/DX2 ! ! A17 A(3,4,10) 122.1063 estimate D2E/DX2 ! ! A18 A(5,4,10) 116.92 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.9737 estimate D2E/DX2 ! ! A20 A(4,5,11) 116.9201 estimate D2E/DX2 ! ! A21 A(6,5,11) 122.1063 estimate D2E/DX2 ! ! A22 A(1,6,5) 123.3489 estimate D2E/DX2 ! ! A23 A(1,6,12) 114.784 estimate D2E/DX2 ! ! A24 A(5,6,12) 121.867 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0356 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 122.6571 estimate D2E/DX2 ! ! D3 D(6,1,2,14) -122.5795 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 122.6526 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -114.7259 estimate D2E/DX2 ! ! D6 D(7,1,2,14) 0.0374 estimate D2E/DX2 ! ! D7 D(13,1,2,3) -122.5836 estimate D2E/DX2 ! ! D8 D(13,1,2,8) 0.0379 estimate D2E/DX2 ! ! D9 D(13,1,2,14) 114.8012 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -0.0196 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 179.9827 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -122.992 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 57.0102 estimate D2E/DX2 ! ! D14 D(13,1,6,5) 122.9566 estimate D2E/DX2 ! ! D15 D(13,1,6,12) -57.0412 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -0.0315 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 179.9713 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -123.0082 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 56.9946 estimate D2E/DX2 ! ! D20 D(14,2,3,4) 122.9408 estimate D2E/DX2 ! ! D21 D(14,2,3,9) -57.0564 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0076 estimate D2E/DX2 ! ! D23 D(2,3,4,10) -179.9954 estimate D2E/DX2 ! ! D24 D(9,3,4,5) -179.9953 estimate D2E/DX2 ! ! D25 D(9,3,4,10) 0.0017 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 0.0121 estimate D2E/DX2 ! ! D27 D(3,4,5,11) -179.9907 estimate D2E/DX2 ! ! D28 D(10,4,5,6) -179.9851 estimate D2E/DX2 ! ! D29 D(10,4,5,11) 0.0121 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -0.0048 estimate D2E/DX2 ! ! D31 D(4,5,6,12) 179.9928 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 179.9981 estimate D2E/DX2 ! ! D33 D(11,5,6,12) -0.0043 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217597 -0.771469 -0.000184 2 6 0 -1.217663 0.771368 0.000211 3 6 0 0.133524 1.421065 -0.000099 4 6 0 1.283444 0.730907 -0.000066 5 6 0 1.283504 -0.730803 0.000116 6 6 0 0.133646 -1.421053 0.000013 7 1 0 -1.783481 -1.136013 0.883494 8 1 0 -1.783712 1.135896 -0.883360 9 1 0 0.116501 2.509728 -0.000309 10 1 0 2.253381 1.223460 -0.000220 11 1 0 2.253480 -1.223277 0.000290 12 1 0 0.116715 -2.509715 0.000029 13 1 0 -1.783029 -1.135610 -0.884313 14 1 0 -1.782999 1.135432 0.884443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542837 0.000000 3 C 2.575409 1.499271 0.000000 4 C 2.917591 2.501434 1.341132 0.000000 5 C 2.501432 2.917594 2.439875 1.461710 0.000000 6 C 1.499272 2.575412 2.842118 2.439870 1.341126 7 H 1.110857 2.176796 3.315764 3.697580 3.217289 8 H 2.176816 1.110851 2.130086 3.217401 3.697690 9 H 3.542043 2.191321 1.088796 2.127430 3.444262 10 H 4.003427 3.500362 2.129047 1.087836 2.181698 11 H 3.500358 4.003429 3.389212 2.181698 1.087835 12 H 2.191321 3.542043 3.930816 3.444254 2.127422 13 H 1.110854 2.176829 3.315358 3.697166 3.217096 14 H 2.176813 1.110862 2.130038 3.216997 3.697067 6 7 8 9 10 6 C 0.000000 7 H 2.130062 0.000000 8 H 3.315810 2.878080 0.000000 9 H 3.930818 4.205053 2.505594 0.000000 10 H 3.389207 4.758605 4.133488 2.494141 0.000000 11 H 2.129040 4.133366 4.758724 4.301396 2.446737 12 H 1.088794 2.505656 4.205054 5.019443 4.301388 13 H 2.130059 1.767807 2.271506 4.204541 4.758092 14 H 3.315322 2.271445 1.767803 2.505908 4.133127 11 12 13 14 11 H 0.000000 12 H 2.494131 0.000000 13 H 4.133233 2.505844 0.000000 14 H 4.757982 4.204545 2.878564 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.217595 -0.771473 -0.000184 2 6 0 -1.217666 0.771364 0.000211 3 6 0 0.133519 1.421066 -0.000099 4 6 0 1.283442 0.730911 -0.000066 5 6 0 1.283506 -0.730799 0.000116 6 6 0 0.133651 -1.421052 0.000013 7 1 0 -1.783477 -1.136019 0.883494 8 1 0 -1.783716 1.135890 -0.883360 9 1 0 0.116493 2.509729 -0.000309 10 1 0 2.253377 1.223468 -0.000220 11 1 0 2.253484 -1.223269 0.000290 12 1 0 0.116723 -2.509714 0.000029 13 1 0 -1.783025 -1.135616 -0.884313 14 1 0 -1.783003 1.135426 0.884443 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0725743 4.9688838 2.5911654 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.300920281644 -1.457872256670 -0.000347709608 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.300920281644 -1.457872256670 -0.000347709608 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.300920281644 -1.457872256670 -0.000347709608 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.300920281644 -1.457872256670 -0.000347709608 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.301054523668 1.457667140590 0.000398732214 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.301054523668 1.457667140590 0.000398732214 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.301054523668 1.457667140590 0.000398732214 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.301054523668 1.457667140590 0.000398732214 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.252314851668 2.685424877461 -0.000187082887 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.252314851668 2.685424877461 -0.000187082887 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.252314851668 2.685424877461 -0.000187082887 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.252314851668 2.685424877461 -0.000187082887 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.425352985015 1.381222364647 -0.000124721925 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.425352985015 1.381222364647 -0.000124721925 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.425352985015 1.381222364647 -0.000124721925 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.425352985015 1.381222364647 -0.000124721925 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.425475388087 -1.381009220668 0.000219208231 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.425475388087 -1.381009220668 0.000219208231 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.425475388087 -1.381009220668 0.000219208231 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.425475388087 -1.381009220668 0.000219208231 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.252562935589 -2.685399779102 0.000024566440 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 0.252562935589 -2.685399779102 0.000024566440 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 0.252562935589 -2.685399779102 0.000024566440 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.252562935589 -2.685399779102 0.000024566440 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -3.370283815196 -2.146764071849 1.669561700048 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -3.370283815196 -2.146764071849 1.669561700048 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -3.370734360782 2.146521735541 -1.669308476746 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -3.370734360782 2.146521735541 -1.669308476746 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.220139326097 4.742699693415 -0.000583925375 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 0.220139326097 4.742699693415 -0.000583925375 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 4.258265241852 2.312018625584 -0.000415739749 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 4.258265241852 2.312018625584 -0.000415739749 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 4.258467422367 -2.311644222978 0.000548020579 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 4.258467422367 -2.311644222978 0.000548020579 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.220574700039 -4.742672914844 0.000054802058 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.220574700039 -4.742672914844 0.000054802058 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.369429661471 -2.146002509428 -1.671109385751 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.369429661471 -2.146002509428 -1.671109385751 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.369386983186 2.145644907015 1.671355050148 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.369386983186 2.145644907015 1.671355050148 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.7498981086 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 9.71D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.414657138 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0101 ********************************************************************** 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18727 -10.18707 -10.18023 -10.18022 -10.17671 Alpha occ. eigenvalues -- -10.17638 -0.82844 -0.73704 -0.73613 -0.61347 Alpha occ. eigenvalues -- -0.58558 -0.49862 -0.46650 -0.45171 -0.42142 Alpha occ. eigenvalues -- -0.40736 -0.38162 -0.36039 -0.32744 -0.31553 Alpha occ. eigenvalues -- -0.30257 -0.19967 Alpha virt. eigenvalues -- -0.01669 0.08819 0.10741 0.12555 0.12812 Alpha virt. eigenvalues -- 0.14599 0.16955 0.17169 0.19619 0.22989 Alpha virt. eigenvalues -- 0.23849 0.25390 0.27466 0.34753 0.45800 Alpha virt. eigenvalues -- 0.48642 0.52135 0.54066 0.54145 0.58377 Alpha virt. eigenvalues -- 0.59353 0.61486 0.63672 0.63736 0.64446 Alpha virt. eigenvalues -- 0.66772 0.68825 0.70440 0.70966 0.77006 Alpha virt. eigenvalues -- 0.83912 0.85191 0.85842 0.87685 0.87864 Alpha virt. eigenvalues -- 0.91424 0.91930 0.93723 0.93935 0.94541 Alpha virt. eigenvalues -- 0.97264 1.06361 1.12697 1.18851 1.20895 Alpha virt. eigenvalues -- 1.27107 1.33522 1.46673 1.48198 1.50693 Alpha virt. eigenvalues -- 1.51575 1.69779 1.71489 1.83407 1.84280 Alpha virt. eigenvalues -- 1.89257 1.89698 1.90810 1.99825 2.01010 Alpha virt. eigenvalues -- 2.02173 2.12405 2.16227 2.19623 2.21939 Alpha virt. eigenvalues -- 2.23207 2.33595 2.35589 2.43107 2.49063 Alpha virt. eigenvalues -- 2.55456 2.59688 2.64351 2.66749 2.69600 Alpha virt. eigenvalues -- 2.73221 2.98700 3.23303 4.08401 4.16656 Alpha virt. eigenvalues -- 4.17498 4.34742 4.40405 4.67654 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18727 -10.18707 -10.18023 -10.18022 -10.17671 1 1 C 1S 0.70174 0.70246 0.01154 -0.01469 0.00125 2 2S 0.03518 0.03606 0.00090 -0.00096 0.00001 3 2PX 0.00003 0.00001 0.00012 -0.00022 -0.00004 4 2PY -0.00006 0.00006 -0.00007 0.00001 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01049 -0.02134 -0.00542 0.00325 -0.00043 7 3PX -0.00073 -0.00225 -0.00244 0.00169 -0.00026 8 3PY 0.00121 -0.00284 -0.00089 -0.00009 -0.00008 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00645 -0.00621 0.00012 -0.00014 0.00003 11 4YY -0.00668 -0.00599 0.00006 -0.00005 0.00001 12 4ZZ -0.00635 -0.00605 -0.00003 0.00003 -0.00005 13 4XY 0.00001 -0.00005 -0.00015 0.00018 -0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.70220 -0.70200 -0.01512 -0.01098 0.00125 17 2S 0.03521 -0.03604 -0.00113 -0.00067 0.00001 18 2PX 0.00003 -0.00001 -0.00018 -0.00018 -0.00004 19 2PY 0.00006 0.00006 -0.00007 0.00001 -0.00001 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01050 0.02133 0.00610 0.00164 -0.00043 22 3PX -0.00073 0.00225 0.00281 0.00096 -0.00027 23 3PY -0.00121 -0.00284 -0.00083 0.00033 0.00008 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00645 0.00621 -0.00016 -0.00010 0.00003 26 4YY -0.00668 0.00598 -0.00007 -0.00003 0.00001 27 4ZZ -0.00635 0.00604 0.00003 0.00002 -0.00005 28 4XY -0.00001 -0.00005 -0.00019 -0.00013 0.00003 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.01283 -0.01321 0.78728 0.59397 -0.08334 32 2S 0.00040 -0.00026 0.03941 0.02946 -0.00462 33 2PX 0.00016 -0.00008 -0.00017 -0.00008 -0.00021 34 2PY 0.00016 -0.00005 -0.00016 -0.00004 0.00021 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00293 -0.00725 -0.01493 -0.00804 0.00472 37 3PX -0.00181 0.00178 0.00005 0.00016 0.00117 38 3PY -0.00123 0.00353 0.00360 0.00072 -0.00150 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00041 0.00041 -0.00726 -0.00548 0.00058 41 4YY -0.00021 0.00026 -0.00735 -0.00559 0.00066 42 4ZZ -0.00029 0.00030 -0.00749 -0.00578 0.00067 43 4XY -0.00010 0.00009 -0.00012 -0.00010 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00026 -0.00067 0.08650 0.07164 0.69781 47 2S -0.00011 -0.00026 0.00371 0.00315 0.03466 48 2PX 0.00011 -0.00002 0.00028 0.00023 -0.00008 49 2PY 0.00001 0.00004 -0.00018 -0.00003 0.00007 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00031 0.00455 0.00637 0.00151 -0.00808 52 3PX -0.00007 -0.00233 -0.00381 -0.00098 0.00120 53 3PY 0.00035 -0.00198 -0.00042 0.00032 -0.00067 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00001 -0.00004 -0.00102 -0.00083 -0.00657 56 4YY 0.00002 -0.00002 -0.00105 -0.00084 -0.00687 57 4ZZ -0.00009 -0.00007 -0.00100 -0.00081 -0.00684 58 4XY -0.00004 0.00001 0.00002 0.00006 -0.00006 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00026 0.00067 -0.06364 0.09256 0.69614 62 2S -0.00011 0.00026 -0.00271 0.00405 0.03457 63 2PX 0.00011 0.00002 -0.00020 0.00030 -0.00008 64 2PY -0.00001 0.00004 -0.00017 0.00008 -0.00008 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00031 -0.00455 -0.00572 0.00319 -0.00804 67 3PX -0.00007 0.00233 0.00340 -0.00198 0.00119 68 3PY -0.00035 -0.00198 -0.00049 -0.00019 0.00068 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00001 0.00004 0.00076 -0.00107 -0.00656 71 4YY 0.00002 0.00002 0.00078 -0.00110 -0.00685 72 4ZZ -0.00009 0.00007 0.00074 -0.00105 -0.00682 73 4XY 0.00004 0.00001 0.00001 -0.00007 0.00006 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.01282 0.01321 -0.59495 0.78654 -0.08317 77 2S 0.00040 0.00026 -0.02986 0.03911 -0.00461 78 2PX 0.00016 0.00008 0.00014 -0.00012 -0.00021 79 2PY -0.00016 -0.00005 -0.00014 0.00008 -0.00021 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00293 0.00725 0.01217 -0.01181 0.00470 82 3PX -0.00181 -0.00178 0.00000 0.00016 0.00117 83 3PY 0.00123 0.00353 0.00326 -0.00168 0.00149 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00041 -0.00041 0.00549 -0.00725 0.00058 86 4YY -0.00021 -0.00026 0.00554 -0.00739 0.00066 87 4ZZ -0.00029 -0.00030 0.00562 -0.00761 0.00067 88 4XY 0.00010 0.00009 -0.00008 0.00013 -0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00007 0.00029 0.00018 -0.00011 0.00002 92 2S 0.00189 0.00200 -0.00039 0.00029 -0.00003 93 8 H 1S -0.00007 -0.00029 -0.00020 -0.00005 0.00002 94 2S 0.00190 -0.00200 0.00045 0.00017 -0.00003 95 9 H 1S -0.00006 -0.00002 -0.00036 -0.00022 0.00002 96 2S 0.00041 -0.00063 0.00080 0.00113 0.00016 97 10 H 1S -0.00003 0.00010 0.00003 -0.00005 -0.00031 98 2S 0.00007 0.00069 0.00085 0.00033 0.00117 99 11 H 1S -0.00003 -0.00010 -0.00004 -0.00004 -0.00031 100 2S 0.00007 -0.00069 -0.00073 0.00055 0.00117 101 12 H 1S -0.00006 0.00002 0.00029 -0.00030 0.00002 102 2S 0.00041 0.00063 -0.00046 0.00130 0.00016 103 13 H 1S -0.00007 0.00029 0.00018 -0.00011 0.00002 104 2S 0.00189 0.00200 -0.00039 0.00029 -0.00003 105 14 H 1S -0.00007 -0.00029 -0.00020 -0.00005 0.00002 106 2S 0.00190 -0.00200 0.00045 0.00017 -0.00003 6 7 8 9 10 O O O O O Eigenvalues -- -10.17638 -0.82844 -0.73704 -0.73613 -0.61347 1 1 C 1S 0.00090 -0.08919 -0.11018 0.06653 -0.09820 2 2S 0.00032 0.16688 0.21341 -0.12813 0.19863 3 2PX -0.00006 0.03724 -0.02444 -0.04541 -0.01878 4 2PY 0.00002 0.01945 0.03963 0.06679 -0.10272 5 2PZ 0.00000 0.00001 0.00001 0.00000 -0.00003 6 3S -0.00404 0.13016 0.18288 -0.11285 0.19214 7 3PX -0.00143 0.00578 -0.01037 -0.00604 -0.01432 8 3PY -0.00101 0.00350 0.00607 0.01585 -0.04169 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 10 4XX 0.00008 0.00182 -0.00578 -0.00610 -0.00096 11 4YY 0.00005 0.00173 0.00401 0.00715 -0.01076 12 4ZZ 0.00007 -0.00343 0.00015 0.00046 0.00520 13 4XY -0.00003 -0.00064 0.00125 0.00418 0.00200 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00089 -0.08919 -0.11025 -0.06642 0.09820 17 2S -0.00032 0.16688 0.21354 0.12791 -0.19863 18 2PX 0.00006 0.03724 -0.02439 0.04543 0.01879 19 2PY 0.00002 -0.01944 -0.03957 0.06683 -0.10272 20 2PZ 0.00000 -0.00001 -0.00001 0.00000 -0.00003 21 3S 0.00404 0.13016 0.18299 0.11267 -0.19213 22 3PX 0.00143 0.00578 -0.01036 0.00605 0.01433 23 3PY -0.00101 -0.00350 -0.00605 0.01586 -0.04169 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 25 4XX -0.00008 0.00182 -0.00577 0.00611 0.00096 26 4YY -0.00005 0.00173 0.00400 -0.00715 0.01076 27 4ZZ -0.00007 -0.00343 0.00015 -0.00046 -0.00520 28 4XY -0.00003 0.00064 -0.00125 0.00419 0.00200 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.07611 -0.09374 0.01434 -0.12671 -0.01782 32 2S 0.00435 0.17850 -0.02762 0.24693 0.03545 33 2PX 0.00013 0.00793 -0.11167 0.01222 0.18189 34 2PY -0.00017 -0.05252 0.01368 -0.01816 -0.01183 35 2PZ 0.00000 0.00001 0.00001 0.00001 -0.00003 36 3S -0.00916 0.11576 -0.02561 0.19464 0.04440 37 3PX -0.00117 -0.00279 -0.02064 -0.00243 0.04450 38 3PY 0.00388 -0.00325 0.00693 0.00357 -0.00564 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 40 4XX -0.00039 0.00356 0.00258 0.00321 -0.00271 41 4YY -0.00050 0.00196 -0.00028 0.00069 0.00019 42 4ZZ -0.00058 -0.01025 0.00158 -0.01243 -0.00150 43 4XY -0.00004 -0.00083 0.00951 -0.00128 -0.00825 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.69722 -0.09453 0.10646 -0.06994 -0.08318 47 2S -0.03529 0.18032 -0.20792 0.13880 0.16898 48 2PX 0.00018 -0.05264 -0.00010 -0.06244 -0.01484 49 2PY 0.00031 -0.02134 0.04086 0.08121 0.10296 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 51 3S 0.01872 0.11821 -0.14834 0.09143 0.12619 52 3PX -0.00467 -0.00433 -0.01082 0.00986 0.02777 53 3PY -0.00336 -0.00395 0.00761 0.01900 0.03011 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 55 4XX 0.00626 0.00287 0.00102 0.00650 0.00397 56 4YY 0.00609 0.00303 -0.00539 -0.00700 -0.00781 57 4ZZ 0.00652 -0.01049 0.01085 -0.00637 -0.00686 58 4XY 0.00017 -0.00051 -0.00098 -0.00499 0.00005 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.69889 -0.09453 0.10653 0.06983 0.08317 62 2S 0.03537 0.18032 -0.20806 -0.13859 -0.16898 63 2PX -0.00018 -0.05264 -0.00003 0.06244 0.01483 64 2PY 0.00031 0.02133 -0.04078 0.08126 0.10296 65 2PZ 0.00000 -0.00001 0.00001 0.00000 -0.00001 66 3S -0.01874 0.11821 -0.14843 -0.09128 -0.12618 67 3PX 0.00467 -0.00433 -0.01083 -0.00985 -0.02777 68 3PY -0.00336 0.00395 -0.00760 0.01901 0.03011 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 70 4XX -0.00628 0.00287 0.00101 -0.00650 -0.00397 71 4YY -0.00610 0.00303 -0.00538 0.00701 0.00781 72 4ZZ -0.00654 -0.01049 0.01086 0.00636 0.00686 73 4XY 0.00017 0.00051 0.00097 -0.00499 0.00004 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.07632 -0.09374 0.01447 0.12670 0.01783 77 2S -0.00436 0.17850 -0.02787 -0.24690 -0.03546 78 2PX -0.00014 0.00793 -0.11169 -0.01211 -0.18189 79 2PY -0.00017 0.05253 -0.01371 -0.01814 -0.01184 80 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00003 81 3S 0.00917 0.11576 -0.02581 -0.19462 -0.04440 82 3PX 0.00117 -0.00279 -0.02064 0.00245 -0.04450 83 3PY 0.00389 0.00325 -0.00693 0.00358 -0.00564 84 3PZ 0.00000 0.00000 0.00000 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0.00005 0.00000 94 2S 0.00007 0.00103 -0.00030 0.00054 0.00001 95 9 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 96 2S 0.00015 0.00000 -0.00010 0.00000 0.00000 97 10 H 1S 0.00012 0.00019 0.00008 0.00000 0.00000 98 2S 0.00190 0.00215 0.00144 0.00000 0.00001 99 11 H 1S -0.00420 -0.00225 -0.00022 0.00000 0.00015 100 2S -0.01615 -0.01237 -0.00065 0.00000 0.00099 101 12 H 1S 0.03839 0.00006 0.04524 0.00000 -0.00129 102 2S 0.02370 -0.00002 0.04138 0.00000 -0.00359 103 13 H 1S -0.00153 -0.00260 0.00027 -0.00157 0.00007 104 2S -0.00463 -0.00747 0.00049 -0.00694 0.00034 105 14 H 1S 0.00001 0.00013 -0.00009 0.00005 0.00000 106 2S 0.00007 0.00103 -0.00030 0.00054 0.00001 86 87 88 89 90 86 4YY 0.00193 87 4ZZ -0.00004 0.00092 88 4XY 0.00000 0.00000 0.00094 89 4XZ 0.00000 0.00000 0.00000 0.00082 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 91 7 H 1S -0.00001 0.00000 -0.00001 0.00007 0.00000 92 2S -0.00016 0.00008 -0.00004 0.00032 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00002 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00002 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 100 2S -0.00043 0.00011 -0.00007 0.00000 0.00000 101 12 H 1S 0.00775 -0.00073 0.00001 0.00000 0.00000 102 2S 0.00689 -0.00084 0.00000 0.00000 0.00000 103 13 H 1S -0.00001 0.00000 -0.00001 0.00007 0.00000 104 2S -0.00016 0.00008 -0.00004 0.00032 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00002 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21406 92 2S 0.11444 0.15917 93 8 H 1S 0.00000 0.00043 0.21406 94 2S 0.00043 0.00397 0.11444 0.15917 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00031 0.21700 96 2S 0.00000 -0.00014 -0.00019 -0.00027 0.11512 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 2S 0.00000 0.00001 0.00000 -0.00017 -0.00095 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 101 12 H 1S -0.00001 -0.00031 0.00000 0.00000 0.00000 102 2S -0.00019 -0.00027 0.00000 -0.00014 0.00000 103 13 H 1S -0.00043 -0.00761 -0.00006 -0.00208 0.00000 104 2S -0.00761 -0.02437 -0.00208 -0.00891 0.00000 105 14 H 1S -0.00006 -0.00208 -0.00043 -0.00761 -0.00001 106 2S -0.00208 -0.00891 -0.00761 -0.02437 -0.00031 96 97 98 99 100 96 2S 0.16253 97 10 H 1S -0.00109 0.21767 98 2S -0.00600 0.11670 0.16831 99 11 H 1S 0.00000 -0.00001 -0.00089 0.21767 100 2S -0.00015 -0.00089 -0.00466 0.11670 0.16831 101 12 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00095 102 2S 0.00001 0.00000 -0.00015 -0.00109 -0.00600 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00014 0.00000 0.00001 0.00000 -0.00017 105 14 H 1S -0.00019 0.00000 0.00000 0.00000 0.00000 106 2S -0.00026 0.00000 -0.00017 0.00000 0.00001 101 102 103 104 105 101 12 H 1S 0.21700 102 2S 0.11512 0.16253 103 13 H 1S -0.00001 -0.00019 0.21406 104 2S -0.00031 -0.00026 0.11444 0.15918 105 14 H 1S 0.00000 0.00000 0.00000 0.00043 0.21406 106 2S 0.00000 -0.00014 0.00043 0.00398 0.11444 106 106 2S 0.15918 Gross orbital populations: 1 1 1 C 1S 1.99214 2 2S 0.67940 3 2PX 0.70762 4 2PY 0.69126 5 2PZ 0.71057 6 3S 0.59444 7 3PX 0.30487 8 3PY 0.26194 9 3PZ 0.33781 10 4XX -0.00154 11 4YY -0.00214 12 4ZZ 0.00452 13 4XY 0.00829 14 4XZ 0.01057 15 4YZ 0.00681 16 2 C 1S 1.99214 17 2S 0.67940 18 2PX 0.70762 19 2PY 0.69126 20 2PZ 0.71057 21 3S 0.59444 22 3PX 0.30488 23 3PY 0.26193 24 3PZ 0.33781 25 4XX -0.00154 26 4YY -0.00214 27 4ZZ 0.00452 28 4XY 0.00829 29 4XZ 0.01057 30 4YZ 0.00681 31 3 C 1S 1.99188 32 2S 0.70818 33 2PX 0.74981 34 2PY 0.73964 35 2PZ 0.56409 36 3S 0.52559 37 3PX 0.17238 38 3PY 0.22707 39 3PZ 0.42321 40 4XX 0.00094 41 4YY 0.01424 42 4ZZ -0.02445 43 4XY 0.00953 44 4XZ 0.00712 45 4YZ 0.00150 46 4 C 1S 1.99185 47 2S 0.70806 48 2PX 0.76187 49 2PY 0.73650 50 2PZ 0.57630 51 3S 0.50089 52 3PX 0.19896 53 3PY 0.19594 54 3PZ 0.43859 55 4XX 0.01143 56 4YY 0.00175 57 4ZZ -0.02430 58 4XY 0.01213 59 4XZ 0.00334 60 4YZ 0.00529 61 5 C 1S 1.99185 62 2S 0.70806 63 2PX 0.76187 64 2PY 0.73651 65 2PZ 0.57630 66 3S 0.50088 67 3PX 0.19896 68 3PY 0.19594 69 3PZ 0.43859 70 4XX 0.01143 71 4YY 0.00175 72 4ZZ -0.02430 73 4XY 0.01213 74 4XZ 0.00334 75 4YZ 0.00529 76 6 C 1S 1.99188 77 2S 0.70818 78 2PX 0.74981 79 2PY 0.73965 80 2PZ 0.56409 81 3S 0.52559 82 3PX 0.17237 83 3PY 0.22708 84 3PZ 0.42321 85 4XX 0.00094 86 4YY 0.01424 87 4ZZ -0.02445 88 4XY 0.00953 89 4XZ 0.00712 90 4YZ 0.00150 91 7 H 1S 0.52565 92 2S 0.32797 93 8 H 1S 0.52566 94 2S 0.32797 95 9 H 1S 0.53323 96 2S 0.34453 97 10 H 1S 0.53384 98 2S 0.34527 99 11 H 1S 0.53384 100 2S 0.34527 101 12 H 1S 0.53323 102 2S 0.34453 103 13 H 1S 0.52565 104 2S 0.32796 105 14 H 1S 0.52565 106 2S 0.32796 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.057047 0.338838 -0.028190 -0.032934 -0.022861 0.372993 2 C 0.338838 5.057048 0.372993 -0.022861 -0.032934 -0.028189 3 C -0.028190 0.372993 4.898671 0.676775 -0.030280 -0.030856 4 C -0.032934 -0.022861 0.676775 4.828311 0.418331 -0.030280 5 C -0.022861 -0.032934 -0.030280 0.418331 4.828306 0.676778 6 C 0.372993 -0.028189 -0.030856 -0.030280 0.676778 4.898669 7 H 0.366061 -0.032458 0.001831 0.001463 -0.001662 -0.034324 8 H -0.032455 0.366055 -0.034320 -0.001659 0.001462 0.001831 9 H 0.004691 -0.056660 0.360696 -0.036451 0.005686 0.000072 10 H -0.000128 0.006558 -0.050672 0.362359 -0.049926 0.006531 11 H 0.006558 -0.000128 0.006531 -0.049926 0.362360 -0.050673 12 H -0.056660 0.004691 0.000072 0.005686 -0.036452 0.360696 13 H 0.366049 -0.032459 0.001828 0.001465 -0.001668 -0.034332 14 H -0.032461 0.366054 -0.034336 -0.001672 0.001465 0.001828 7 8 9 10 11 12 1 C 0.366061 -0.032455 0.004691 -0.000128 0.006558 -0.056660 2 C -0.032458 0.366055 -0.056660 0.006558 -0.000128 0.004691 3 C 0.001831 -0.034320 0.360696 -0.050672 0.006531 0.000072 4 C 0.001463 -0.001659 -0.036451 0.362359 -0.049926 0.005686 5 C -0.001662 0.001462 0.005686 -0.049926 0.362360 -0.036452 6 C -0.034324 0.001831 0.000072 0.006531 -0.050673 0.360696 7 H 0.602107 0.004838 -0.000147 0.000013 -0.000172 -0.000776 8 H 0.004838 0.602106 -0.000777 -0.000172 0.000013 -0.000147 9 H -0.000147 -0.000777 0.609764 -0.008054 -0.000159 0.000009 10 H 0.000013 -0.000172 -0.008054 0.619386 -0.006467 -0.000159 11 H -0.000172 0.000013 -0.000159 -0.006467 0.619386 -0.008054 12 H -0.000776 -0.000147 0.000009 -0.000159 -0.008054 0.609764 13 H -0.040013 -0.013136 -0.000147 0.000013 -0.000172 -0.000770 14 H -0.013138 -0.040014 -0.000769 -0.000172 0.000013 -0.000147 13 14 1 C 0.366049 -0.032461 2 C -0.032459 0.366054 3 C 0.001828 -0.034336 4 C 0.001465 -0.001672 5 C -0.001668 0.001465 6 C -0.034332 0.001828 7 H -0.040013 -0.013138 8 H -0.013136 -0.040014 9 H -0.000147 -0.000769 10 H 0.000013 -0.000172 11 H -0.000172 0.000013 12 H -0.000770 -0.000147 13 H 0.602116 0.004844 14 H 0.004844 0.602118 Mulliken charges: 1 1 C -0.306548 2 C -0.306548 3 C -0.110743 4 C -0.118607 5 C -0.118605 6 C -0.110743 7 H 0.146377 8 H 0.146373 9 H 0.122246 10 H 0.120892 11 H 0.120891 12 H 0.122246 13 H 0.146383 14 H 0.146386 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013788 2 C -0.013788 3 C 0.011503 4 C 0.002284 5 C 0.002286 6 C 0.011503 Electronic spatial extent (au): = 516.7259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5308 Y= 0.0000 Z= 0.0000 Tot= 0.5308 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1386 YY= -34.7870 ZZ= -38.4826 XY= 0.0000 XZ= 0.0001 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6641 YY= 1.0157 ZZ= -2.6799 XY= 0.0000 XZ= 0.0001 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.8813 YYY= -0.0001 ZZZ= 0.0004 XYY= -0.3522 XXY= 0.0003 XXZ= 0.0001 XZZ= -3.8253 YZZ= -0.0002 YYZ= -0.0009 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.5396 YYYY= -304.8717 ZZZZ= -53.5355 XXXY= 0.0002 XXXZ= 0.0013 YYYX= -0.0006 YYYZ= -0.0042 ZZZX= -0.0004 ZZZY= 0.0022 XXYY= -106.9352 XXZZ= -64.0790 YYZZ= -66.4535 XXYZ= -0.0040 YYXZ= 0.0001 ZZXY= 0.0002 N-N= 2.177498981086D+02 E-N=-9.752981704559D+02 KE= 2.310809149233D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187265 15.881914 2 O -10.187073 15.888887 3 O -10.180227 15.879965 4 O -10.180224 15.878763 5 O -10.176709 15.877900 6 O -10.176379 15.886022 7 O -0.828440 1.428410 8 O -0.737041 1.476088 9 O -0.736132 1.565217 10 O -0.613467 1.443341 11 O -0.585579 1.398957 12 O -0.498617 0.936073 13 O -0.466498 1.320106 14 O -0.451709 0.876154 15 O -0.421420 1.387283 16 O -0.407363 1.220827 17 O -0.381621 1.213689 18 O -0.360389 1.025996 19 O -0.327439 1.385126 20 O -0.315531 1.357764 21 O -0.302571 1.012760 22 O -0.199668 1.199216 23 V -0.016686 1.254152 24 V 0.088190 0.899926 25 V 0.107406 1.480019 26 V 0.125550 0.914861 27 V 0.128124 0.890959 28 V 0.145988 0.986238 29 V 0.169545 1.300540 30 V 0.171686 1.308119 31 V 0.196188 1.184583 32 V 0.229893 1.069786 33 V 0.238488 1.429481 34 V 0.253898 1.395620 35 V 0.274661 1.697194 36 V 0.347530 1.441400 37 V 0.457998 2.141852 38 V 0.486424 1.512799 39 V 0.521354 1.897949 40 V 0.540661 1.794010 41 V 0.541452 1.939578 42 V 0.583768 2.164792 43 V 0.593535 2.014217 44 V 0.614863 2.086116 45 V 0.636724 2.067796 46 V 0.637361 1.878809 47 V 0.644457 2.387549 48 V 0.667723 2.176711 49 V 0.688246 2.491372 50 V 0.704396 1.992670 51 V 0.709659 2.293534 52 V 0.770055 2.538280 53 V 0.839115 2.519659 54 V 0.851909 2.695174 55 V 0.858421 2.682262 56 V 0.876855 2.664875 57 V 0.878639 2.621609 58 V 0.914235 2.501964 59 V 0.919303 2.517664 60 V 0.937228 2.546771 61 V 0.939347 1.919280 62 V 0.945413 2.676613 63 V 0.972640 2.595350 64 V 1.063605 2.233556 65 V 1.126969 2.235839 66 V 1.188505 2.324639 67 V 1.208954 2.238299 68 V 1.271068 2.392948 69 V 1.335218 2.381841 70 V 1.466727 2.615965 71 V 1.481980 2.517107 72 V 1.506928 2.648708 73 V 1.515754 2.703536 74 V 1.697786 2.900367 75 V 1.714888 3.056327 76 V 1.834072 2.950090 77 V 1.842801 3.107222 78 V 1.892571 3.095523 79 V 1.896978 3.227493 80 V 1.908097 3.324166 81 V 1.998254 3.211178 82 V 2.010097 3.497304 83 V 2.021734 3.520477 84 V 2.124050 3.601178 85 V 2.162271 3.394756 86 V 2.196226 3.486351 87 V 2.219393 3.582961 88 V 2.232071 3.423590 89 V 2.335947 3.578824 90 V 2.355891 3.693265 91 V 2.431073 3.806086 92 V 2.490630 3.872145 93 V 2.554558 4.228823 94 V 2.596881 3.862654 95 V 2.643512 4.219045 96 V 2.667491 4.658534 97 V 2.696004 4.173578 98 V 2.732206 4.444817 99 V 2.986995 4.851328 100 V 3.233030 5.027072 101 V 4.084007 10.157462 102 V 4.166556 10.205180 103 V 4.174977 10.206843 104 V 4.347421 10.161176 105 V 4.404047 10.283016 106 V 4.676539 10.527213 Total kinetic energy from orbitals= 2.310809149233D+02 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 -0.010829185 -0.005997428 -0.000003862 2 6 -0.010830746 0.005996600 0.000012395 3 6 0.004452462 0.005007793 -0.000007170 4 6 -0.001169982 0.002777437 -0.000001488 5 6 -0.001165285 -0.002773841 0.000001224 6 6 0.004447193 -0.005008761 0.000005631 7 1 0.002867231 -0.000014486 -0.006736860 8 1 0.002868458 0.000014086 0.006732319 9 1 0.003645657 0.000222875 0.000002417 10 1 -0.001830158 0.002983802 -0.000000274 11 1 -0.001829091 -0.002983973 -0.000002294 12 1 0.003645276 -0.000224271 0.000002239 13 1 0.002864083 -0.000018240 0.006729918 14 1 0.002864088 0.000018407 -0.006734195 ------------------------------------------------------------------- Cartesian Forces: Max 0.010830746 RMS 0.004023134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011017739 RMS 0.002915476 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00446 0.01281 0.01469 0.01680 0.02035 Eigenvalues --- 0.02043 0.02382 0.03475 0.03524 0.05370 Eigenvalues --- 0.05658 0.09923 0.09932 0.10070 0.12548 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21967 Eigenvalues --- 0.21994 0.22000 0.27845 0.31401 0.32202 Eigenvalues --- 0.32509 0.32509 0.32510 0.32510 0.34952 Eigenvalues --- 0.34952 0.35064 0.35064 0.35976 0.54240 Eigenvalues --- 0.55989 RFO step: Lambda=-2.47418695D-03 EMin= 4.45631907D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01985747 RMS(Int)= 0.00018771 Iteration 2 RMS(Cart)= 0.00018120 RMS(Int)= 0.00003044 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91554 0.01102 0.00000 0.03858 0.03857 2.95411 R2 2.83321 0.00676 0.00000 0.02064 0.02063 2.85385 R3 2.09922 -0.00681 0.00000 -0.02080 -0.02080 2.07841 R4 2.09921 -0.00681 0.00000 -0.02078 -0.02078 2.07843 R5 2.83321 0.00676 0.00000 0.02064 0.02064 2.85385 R6 2.09920 -0.00681 0.00000 -0.02080 -0.02080 2.07841 R7 2.09922 -0.00681 0.00000 -0.02080 -0.02080 2.07843 R8 2.53437 -0.00245 0.00000 -0.00426 -0.00426 2.53011 R9 2.05753 0.00017 0.00000 0.00047 0.00047 2.05800 R10 2.76223 0.00600 0.00000 0.01627 0.01628 2.77851 R11 2.05571 -0.00028 0.00000 -0.00080 -0.00080 2.05492 R12 2.53436 -0.00244 0.00000 -0.00425 -0.00425 2.53011 R13 2.05571 -0.00028 0.00000 -0.00079 -0.00079 2.05492 R14 2.05752 0.00017 0.00000 0.00048 0.00048 2.05800 A1 2.01895 -0.00092 0.00000 -0.00197 -0.00198 2.01698 A2 1.90492 0.00180 0.00000 0.01611 0.01611 1.92102 A3 1.90497 0.00180 0.00000 0.01612 0.01611 1.92107 A4 1.89318 -0.00058 0.00000 -0.00573 -0.00576 1.88742 A5 1.89318 -0.00058 0.00000 -0.00574 -0.00577 1.88741 A6 1.84031 -0.00163 0.00000 -0.02105 -0.02119 1.81912 A7 2.01895 -0.00092 0.00000 -0.00197 -0.00197 2.01698 A8 1.90495 0.00180 0.00000 0.01610 0.01609 1.92104 A9 1.90494 0.00180 0.00000 0.01613 0.01612 1.92105 A10 1.89322 -0.00058 0.00000 -0.00575 -0.00578 1.88744 A11 1.89315 -0.00058 0.00000 -0.00573 -0.00576 1.88739 A12 1.84030 -0.00163 0.00000 -0.02104 -0.02118 1.81912 A13 2.15284 -0.00107 0.00000 -0.00597 -0.00597 2.14687 A14 2.00336 0.00429 0.00000 0.02609 0.02609 2.02945 A15 2.12698 -0.00322 0.00000 -0.02012 -0.02012 2.10686 A16 2.11139 0.00200 0.00000 0.00794 0.00795 2.11933 A17 2.13116 -0.00458 0.00000 -0.02604 -0.02605 2.10511 A18 2.04064 0.00259 0.00000 0.01810 0.01810 2.05874 A19 2.11139 0.00200 0.00000 0.00794 0.00795 2.11934 A20 2.04064 0.00259 0.00000 0.01810 0.01810 2.05874 A21 2.13116 -0.00458 0.00000 -0.02604 -0.02604 2.10511 A22 2.15285 -0.00107 0.00000 -0.00597 -0.00597 2.14687 A23 2.00336 0.00429 0.00000 0.02609 0.02609 2.02945 A24 2.12698 -0.00322 0.00000 -0.02012 -0.02011 2.10687 D1 0.00062 0.00000 0.00000 0.00017 0.00017 0.00080 D2 2.14077 0.00000 0.00000 0.00392 0.00391 2.14468 D3 -2.13942 0.00001 0.00000 -0.00362 -0.00361 -2.14302 D4 2.14069 0.00000 0.00000 0.00395 0.00394 2.14463 D5 -2.00234 -0.00001 0.00000 0.00770 0.00767 -1.99467 D6 0.00065 0.00000 0.00000 0.00016 0.00016 0.00081 D7 -2.13949 0.00001 0.00000 -0.00359 -0.00358 -2.14307 D8 0.00066 0.00000 0.00000 0.00015 0.00015 0.00081 D9 2.00366 0.00001 0.00000 -0.00739 -0.00736 1.99630 D10 -0.00034 0.00000 0.00000 -0.00018 -0.00018 -0.00052 D11 3.14129 0.00000 0.00000 -0.00010 -0.00010 3.14119 D12 -2.14662 -0.00126 0.00000 -0.01548 -0.01543 -2.16205 D13 0.99502 -0.00125 0.00000 -0.01540 -0.01535 0.97966 D14 2.14600 0.00125 0.00000 0.01512 0.01507 2.16107 D15 -0.99556 0.00125 0.00000 0.01520 0.01515 -0.98041 D16 -0.00055 0.00000 0.00000 -0.00008 -0.00008 -0.00063 D17 3.14109 0.00000 0.00000 -0.00001 -0.00001 3.14108 D18 -2.14690 -0.00125 0.00000 -0.01535 -0.01530 -2.16220 D19 0.99474 -0.00125 0.00000 -0.01528 -0.01523 0.97951 D20 2.14572 0.00125 0.00000 0.01525 0.01520 2.16092 D21 -0.99582 0.00125 0.00000 0.01531 0.01527 -0.98055 D22 0.00013 0.00000 0.00000 -0.00004 -0.00004 0.00010 D23 -3.14151 0.00000 0.00000 0.00003 0.00002 -3.14149 D24 -3.14151 0.00000 0.00000 -0.00011 -0.00011 3.14157 D25 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D26 0.00021 0.00000 0.00000 0.00005 0.00005 0.00026 D27 -3.14143 0.00000 0.00000 0.00002 0.00002 -3.14141 D28 -3.14133 0.00000 0.00000 -0.00001 -0.00001 -3.14134 D29 0.00021 0.00000 0.00000 -0.00004 -0.00004 0.00017 D30 -0.00008 0.00000 0.00000 0.00007 0.00007 -0.00002 D31 3.14147 0.00000 0.00000 -0.00001 -0.00001 3.14145 D32 3.14156 0.00000 0.00000 0.00010 0.00010 -3.14153 D33 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00005 Item Value Threshold Converged? Maximum Force 0.011018 0.000450 NO RMS Force 0.002915 0.000300 NO Maximum Displacement 0.062091 0.001800 NO RMS Displacement 0.019825 0.001200 NO Predicted change in Energy=-1.252064D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226432 -0.781676 -0.000220 2 6 0 -1.226496 0.781573 0.000254 3 6 0 0.135823 1.433312 -0.000128 4 6 0 1.278299 0.735215 -0.000125 5 6 0 1.278360 -0.735108 0.000138 6 6 0 0.135943 -1.433301 0.000086 7 1 0 -1.786862 -1.159333 0.867512 8 1 0 -1.787042 1.159203 -0.867413 9 1 0 0.149358 2.522273 -0.000300 10 1 0 2.238790 1.245045 -0.000309 11 1 0 2.238895 -1.244857 0.000300 12 1 0 0.149568 -2.522261 0.000153 13 1 0 -1.786238 -1.158861 -0.868570 14 1 0 -1.786251 1.158692 0.868667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563250 0.000000 3 C 2.600367 1.510191 0.000000 4 C 2.928248 2.505224 1.338876 0.000000 5 C 2.505225 2.928246 2.451007 1.470322 0.000000 6 C 1.510192 2.600367 2.866613 2.451007 1.338877 7 H 1.099848 2.198468 3.342353 3.706388 3.213703 8 H 2.198481 1.099847 2.127141 3.213763 3.706447 9 H 3.578949 2.218786 1.089045 2.113784 3.447488 10 H 4.014395 3.496143 2.111378 1.087415 2.200780 11 H 3.496144 4.014393 3.405216 2.200779 1.087415 12 H 2.218786 3.578948 3.955597 3.447490 2.113786 13 H 1.099855 2.198511 3.341836 3.705821 3.213406 14 H 2.198498 1.099857 2.127109 3.213347 3.705761 6 7 8 9 10 6 C 0.000000 7 H 2.127126 0.000000 8 H 3.342380 2.895785 0.000000 9 H 3.955597 4.249267 2.521803 0.000000 10 H 3.405217 4.768650 4.119049 2.448885 0.000000 11 H 2.111378 4.118991 4.768710 4.307834 2.489902 12 H 1.089046 2.521833 4.249271 5.044534 4.307836 13 H 2.127124 1.736082 2.318064 4.248667 4.767965 14 H 3.341809 2.318025 1.736081 2.522110 4.118681 11 12 13 14 11 H 0.000000 12 H 2.448888 0.000000 13 H 4.118741 2.522079 0.000000 14 H 4.767904 4.248662 2.896385 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.223825 -0.781601 -0.000222 2 6 0 -1.223794 0.781649 0.000253 3 6 0 0.138566 1.433304 -0.000130 4 6 0 1.280999 0.735136 -0.000126 5 6 0 1.280969 -0.735186 0.000136 6 6 0 0.138509 -1.433309 0.000084 7 1 0 -1.784278 -1.159223 0.867510 8 1 0 -1.784317 1.159313 -0.867415 9 1 0 0.152168 2.522264 -0.000302 10 1 0 2.241521 1.244908 -0.000310 11 1 0 2.241473 -1.244994 0.000298 12 1 0 0.152067 -2.522270 0.000151 13 1 0 -1.783655 -1.158751 -0.868571 14 1 0 -1.783525 1.158802 0.868666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9870327 4.9663427 2.5650594 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0021290685 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 2\Hexadiene\B3LY_Optimised_hexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000002 0.000032 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.415831231 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0102 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 -0.000909171 0.000266618 0.000000295 2 6 -0.000909842 -0.000266451 0.000002533 3 6 -0.000562660 -0.000272391 -0.000002133 4 6 0.000881176 -0.002071390 0.000001787 5 6 0.000880932 0.002071115 -0.000003026 6 6 -0.000562534 0.000272567 0.000000976 7 1 0.000071379 0.000835290 0.000215952 8 1 0.000072299 -0.000835718 -0.000217143 9 1 0.000575215 -0.000271689 -0.000000217 10 1 -0.000131763 0.000484068 -0.000000478 11 1 -0.000131846 -0.000484166 0.000000137 12 1 0.000575379 0.000271824 0.000002538 13 1 0.000075954 0.000836274 -0.000219071 14 1 0.000075481 -0.000835953 0.000217850 ------------------------------------------------------------------- Cartesian Forces: Max 0.002071390 RMS 0.000636755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002201724 RMS 0.000500511 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.17D-03 DEPred=-1.25D-03 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.4019D-01 Trust test= 9.38D-01 RLast= 1.13D-01 DXMaxT set to 3.40D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.01284 0.01450 0.01655 0.02017 Eigenvalues --- 0.02034 0.02365 0.03430 0.03487 0.05293 Eigenvalues --- 0.05670 0.09994 0.10120 0.10662 0.12561 Eigenvalues --- 0.14605 0.16000 0.16000 0.16001 0.21923 Eigenvalues --- 0.22000 0.22153 0.29370 0.30902 0.31414 Eigenvalues --- 0.32509 0.32510 0.32510 0.32573 0.34952 Eigenvalues --- 0.34963 0.35064 0.35068 0.37557 0.54299 Eigenvalues --- 0.56207 RFO step: Lambda=-8.15333166D-05 EMin= 4.44377556D-03 Quartic linear search produced a step of -0.04534. Iteration 1 RMS(Cart)= 0.00402993 RMS(Int)= 0.00000806 Iteration 2 RMS(Cart)= 0.00000776 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95411 -0.00220 -0.00175 -0.00420 -0.00595 2.94816 R2 2.85385 0.00057 -0.00094 0.00338 0.00245 2.85630 R3 2.07841 -0.00015 0.00094 -0.00208 -0.00114 2.07728 R4 2.07843 -0.00015 0.00094 -0.00208 -0.00113 2.07729 R5 2.85385 0.00057 -0.00094 0.00338 0.00245 2.85630 R6 2.07841 -0.00015 0.00094 -0.00208 -0.00113 2.07727 R7 2.07843 -0.00015 0.00094 -0.00208 -0.00114 2.07729 R8 2.53011 0.00049 0.00019 0.00044 0.00063 2.53074 R9 2.05800 -0.00026 -0.00002 -0.00069 -0.00071 2.05729 R10 2.77851 -0.00187 -0.00074 -0.00374 -0.00448 2.77403 R11 2.05492 0.00011 0.00004 0.00024 0.00027 2.05519 R12 2.53011 0.00049 0.00019 0.00044 0.00063 2.53074 R13 2.05492 0.00011 0.00004 0.00024 0.00027 2.05519 R14 2.05800 -0.00026 -0.00002 -0.00069 -0.00071 2.05729 A1 2.01698 -0.00025 0.00009 -0.00135 -0.00126 2.01572 A2 1.92102 -0.00050 -0.00073 -0.00398 -0.00471 1.91632 A3 1.92107 -0.00050 -0.00073 -0.00398 -0.00471 1.91637 A4 1.88742 0.00048 0.00026 0.00316 0.00341 1.89083 A5 1.88741 0.00048 0.00026 0.00313 0.00338 1.89079 A6 1.81912 0.00038 0.00096 0.00375 0.00470 1.82382 A7 2.01698 -0.00025 0.00009 -0.00135 -0.00126 2.01572 A8 1.92104 -0.00050 -0.00073 -0.00399 -0.00471 1.91633 A9 1.92105 -0.00050 -0.00073 -0.00397 -0.00470 1.91636 A10 1.88744 0.00048 0.00026 0.00314 0.00340 1.89084 A11 1.88739 0.00048 0.00026 0.00314 0.00340 1.89078 A12 1.81912 0.00038 0.00096 0.00375 0.00470 1.82382 A13 2.14687 0.00062 0.00027 0.00250 0.00277 2.14964 A14 2.02945 0.00028 -0.00118 0.00411 0.00293 2.03238 A15 2.10686 -0.00091 0.00091 -0.00661 -0.00570 2.10117 A16 2.11933 -0.00038 -0.00036 -0.00115 -0.00151 2.11783 A17 2.10511 -0.00031 0.00118 -0.00416 -0.00297 2.10214 A18 2.05874 0.00069 -0.00082 0.00530 0.00448 2.06322 A19 2.11934 -0.00038 -0.00036 -0.00115 -0.00151 2.11783 A20 2.05874 0.00069 -0.00082 0.00530 0.00448 2.06322 A21 2.10511 -0.00031 0.00118 -0.00416 -0.00297 2.10214 A22 2.14687 0.00062 0.00027 0.00250 0.00277 2.14964 A23 2.02945 0.00028 -0.00118 0.00411 0.00293 2.03238 A24 2.10687 -0.00091 0.00091 -0.00661 -0.00570 2.10117 D1 0.00080 0.00000 -0.00001 0.00024 0.00023 0.00102 D2 2.14468 0.00005 -0.00018 0.00022 0.00004 2.14472 D3 -2.14302 -0.00005 0.00016 0.00024 0.00040 -2.14262 D4 2.14463 0.00005 -0.00018 0.00025 0.00007 2.14470 D5 -1.99467 0.00010 -0.00035 0.00023 -0.00012 -1.99479 D6 0.00081 0.00000 -0.00001 0.00025 0.00025 0.00106 D7 -2.14307 -0.00005 0.00016 0.00027 0.00043 -2.14264 D8 0.00081 0.00000 -0.00001 0.00025 0.00024 0.00106 D9 1.99630 -0.00010 0.00033 0.00027 0.00060 1.99690 D10 -0.00052 0.00000 0.00001 -0.00021 -0.00020 -0.00072 D11 3.14119 0.00000 0.00000 -0.00016 -0.00016 3.14103 D12 -2.16205 0.00045 0.00070 0.00349 0.00420 -2.15785 D13 0.97966 0.00045 0.00070 0.00353 0.00424 0.98390 D14 2.16107 -0.00046 -0.00068 -0.00393 -0.00462 2.15645 D15 -0.98041 -0.00046 -0.00069 -0.00389 -0.00458 -0.98499 D16 -0.00063 0.00000 0.00000 -0.00015 -0.00014 -0.00077 D17 3.14108 0.00000 0.00000 -0.00010 -0.00010 3.14098 D18 -2.16220 0.00046 0.00069 0.00358 0.00428 -2.15792 D19 0.97951 0.00046 0.00069 0.00362 0.00432 0.98383 D20 2.16092 -0.00046 -0.00069 -0.00385 -0.00454 2.15638 D21 -0.98055 -0.00046 -0.00069 -0.00380 -0.00450 -0.98505 D22 0.00010 0.00000 0.00000 0.00000 0.00000 0.00009 D23 -3.14149 0.00000 0.00000 0.00003 0.00002 -3.14146 D24 3.14157 0.00000 0.00000 -0.00005 -0.00005 3.14152 D25 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D26 0.00026 0.00000 0.00000 0.00006 0.00005 0.00032 D27 -3.14141 0.00000 0.00000 0.00007 0.00007 -3.14135 D28 -3.14134 0.00000 0.00000 0.00003 0.00003 -3.14131 D29 0.00017 0.00000 0.00000 0.00004 0.00004 0.00021 D30 -0.00002 0.00000 0.00000 0.00006 0.00005 0.00004 D31 3.14145 0.00000 0.00000 0.00001 0.00002 3.14147 D32 -3.14153 0.00000 0.00000 0.00005 0.00004 -3.14148 D33 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.002202 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.012673 0.001800 NO RMS Displacement 0.004030 0.001200 NO Predicted change in Energy=-4.342466D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228150 -0.780102 -0.000273 2 6 0 -1.228215 0.779999 0.000312 3 6 0 0.136094 1.430578 -0.000173 4 6 0 1.279905 0.734030 -0.000184 5 6 0 1.279967 -0.733923 0.000167 6 6 0 0.136213 -1.430567 0.000150 7 1 0 -1.789197 -1.152752 0.868464 8 1 0 -1.789349 1.152613 -0.868383 9 1 0 0.154185 2.519099 -0.000367 10 1 0 2.238230 1.248229 -0.000421 11 1 0 2.238335 -1.248041 0.000376 12 1 0 0.154396 -2.519087 0.000297 13 1 0 -1.788330 -1.152155 -0.869835 14 1 0 -1.788371 1.151995 0.869915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560102 0.000000 3 C 2.597743 1.511487 0.000000 4 C 2.929666 2.508542 1.339210 0.000000 5 C 2.508542 2.929666 2.448165 1.467953 0.000000 6 C 1.511487 2.597743 2.861145 2.448165 1.339211 7 H 1.099247 2.191783 3.336895 3.705926 3.217005 8 H 2.191791 1.099246 2.130348 3.217033 3.705954 9 H 3.577091 2.221599 1.088671 2.110383 3.442316 10 H 4.016208 3.497926 2.110031 1.087560 2.201635 11 H 3.497926 4.016207 3.405058 2.201635 1.087560 12 H 2.221599 3.577091 3.949707 3.442316 2.110383 13 H 1.099255 2.191826 3.336199 3.705139 3.216561 14 H 2.191819 1.099256 2.130311 3.216533 3.705111 6 7 8 9 10 6 C 0.000000 7 H 2.130341 0.000000 8 H 3.336908 2.886407 0.000000 9 H 3.949707 4.244301 2.529439 0.000000 10 H 3.405059 4.768631 4.121152 2.440974 0.000000 11 H 2.110031 4.121125 4.768660 4.305233 2.496270 12 H 1.088671 2.529454 4.244305 5.038186 4.305233 13 H 2.130317 1.738299 2.304768 4.243518 4.767694 14 H 3.336186 2.304747 1.738299 2.529801 4.120711 11 12 13 14 11 H 0.000000 12 H 2.440975 0.000000 13 H 4.120739 2.529786 0.000000 14 H 4.767665 4.243515 2.887185 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.225565 -0.780050 -0.000274 2 6 0 -1.225564 0.780052 0.000312 3 6 0 0.138773 1.430573 -0.000174 4 6 0 1.282555 0.733976 -0.000185 5 6 0 1.282554 -0.733977 0.000166 6 6 0 0.138771 -1.430573 0.000149 7 1 0 -1.786627 -1.152676 0.868463 8 1 0 -1.786681 1.152689 -0.868384 9 1 0 0.156911 2.519093 -0.000368 10 1 0 2.240902 1.248134 -0.000422 11 1 0 2.240901 -1.248136 0.000376 12 1 0 0.156908 -2.519093 0.000296 13 1 0 -1.785760 -1.152079 -0.869836 14 1 0 -1.785703 1.152071 0.869914 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0047645 4.9547026 2.5668248 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0656097803 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 2\Hexadiene\B3LY_Optimised_hexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000002 -0.000010 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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(RB3LYP) = -233.415876484 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0102 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 0.000222302 -0.000301352 -0.000000304 2 6 0.000222087 0.000301377 0.000001213 3 6 -0.000725025 0.000095265 -0.000001714 4 6 0.000380812 -0.000801125 0.000001755 5 6 0.000380725 0.000801085 -0.000002380 6 6 -0.000725067 -0.000095288 0.000001715 7 1 0.000067329 -0.000027836 0.000182759 8 1 0.000067576 0.000027473 -0.000183268 9 1 0.000086669 0.000021182 -0.000001130 10 1 -0.000103433 0.000177951 -0.000000620 11 1 -0.000103465 -0.000177957 0.000000413 12 1 0.000086699 -0.000021117 0.000002084 13 1 0.000071497 -0.000027160 -0.000187663 14 1 0.000071293 0.000027501 0.000187139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801125 RMS 0.000275320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392771 RMS 0.000123852 Search for a local minimum. Step number 3 out of a maximum of 81 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 1 2 3 DE= -4.53D-05 DEPred=-4.34D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 5.7214D-01 7.1824D-02 Trust test= 1.04D+00 RLast= 2.39D-02 DXMaxT set to 3.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00445 0.01284 0.01446 0.01650 0.02012 Eigenvalues --- 0.02036 0.02362 0.03447 0.03502 0.05319 Eigenvalues --- 0.05428 0.09958 0.10097 0.10720 0.12546 Eigenvalues --- 0.13258 0.16000 0.16000 0.16091 0.21932 Eigenvalues --- 0.22000 0.22286 0.29862 0.31410 0.32317 Eigenvalues --- 0.32509 0.32510 0.32510 0.34376 0.34952 Eigenvalues --- 0.35043 0.35064 0.35246 0.36394 0.54287 Eigenvalues --- 0.55837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.16643628D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04368 -0.04368 Iteration 1 RMS(Cart)= 0.00076013 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94816 0.00024 -0.00026 0.00100 0.00074 2.94890 R2 2.85630 -0.00037 0.00011 -0.00109 -0.00098 2.85532 R3 2.07728 0.00012 -0.00005 0.00030 0.00025 2.07752 R4 2.07729 0.00012 -0.00005 0.00030 0.00025 2.07754 R5 2.85630 -0.00037 0.00011 -0.00108 -0.00098 2.85532 R6 2.07727 0.00012 -0.00005 0.00030 0.00025 2.07752 R7 2.07729 0.00012 -0.00005 0.00030 0.00025 2.07755 R8 2.53074 0.00036 0.00003 0.00063 0.00066 2.53140 R9 2.05729 0.00002 -0.00003 0.00006 0.00003 2.05732 R10 2.77403 -0.00039 -0.00020 -0.00115 -0.00135 2.77268 R11 2.05519 -0.00001 0.00001 -0.00002 -0.00001 2.05518 R12 2.53074 0.00036 0.00003 0.00063 0.00066 2.53140 R13 2.05519 -0.00001 0.00001 -0.00002 -0.00001 2.05518 R14 2.05729 0.00002 -0.00003 0.00006 0.00003 2.05732 A1 2.01572 0.00001 -0.00006 -0.00010 -0.00015 2.01557 A2 1.91632 0.00001 -0.00021 0.00011 -0.00010 1.91622 A3 1.91637 0.00001 -0.00021 0.00012 -0.00009 1.91628 A4 1.89083 -0.00006 0.00015 -0.00077 -0.00062 1.89021 A5 1.89079 -0.00006 0.00015 -0.00080 -0.00065 1.89014 A6 1.82382 0.00008 0.00021 0.00160 0.00180 1.82562 A7 2.01572 0.00001 -0.00006 -0.00010 -0.00015 2.01557 A8 1.91633 0.00001 -0.00021 0.00010 -0.00010 1.91622 A9 1.91636 0.00001 -0.00021 0.00012 -0.00008 1.91627 A10 1.89084 -0.00006 0.00015 -0.00078 -0.00063 1.89021 A11 1.89078 -0.00006 0.00015 -0.00079 -0.00064 1.89014 A12 1.82382 0.00008 0.00021 0.00160 0.00180 1.82562 A13 2.14964 -0.00001 0.00012 0.00008 0.00020 2.14984 A14 2.03238 0.00009 0.00013 0.00067 0.00080 2.03318 A15 2.10117 -0.00008 -0.00025 -0.00075 -0.00100 2.10016 A16 2.11783 0.00000 -0.00007 0.00002 -0.00005 2.11778 A17 2.10214 -0.00021 -0.00013 -0.00151 -0.00164 2.10050 A18 2.06322 0.00021 0.00020 0.00150 0.00169 2.06491 A19 2.11783 0.00000 -0.00007 0.00002 -0.00005 2.11778 A20 2.06322 0.00021 0.00020 0.00150 0.00169 2.06491 A21 2.10214 -0.00021 -0.00013 -0.00151 -0.00164 2.10050 A22 2.14964 -0.00001 0.00012 0.00008 0.00020 2.14984 A23 2.03238 0.00009 0.00013 0.00067 0.00080 2.03318 A24 2.10117 -0.00008 -0.00025 -0.00075 -0.00100 2.10016 D1 0.00102 0.00000 0.00001 0.00034 0.00035 0.00138 D2 2.14472 -0.00006 0.00000 -0.00068 -0.00067 2.14405 D3 -2.14262 0.00006 0.00002 0.00137 0.00139 -2.14123 D4 2.14470 -0.00006 0.00000 -0.00066 -0.00066 2.14404 D5 -1.99479 -0.00011 -0.00001 -0.00168 -0.00169 -1.99647 D6 0.00106 0.00000 0.00001 0.00036 0.00037 0.00143 D7 -2.14264 0.00006 0.00002 0.00138 0.00140 -2.14124 D8 0.00106 0.00000 0.00001 0.00036 0.00037 0.00143 D9 1.99690 0.00012 0.00003 0.00240 0.00243 1.99933 D10 -0.00072 0.00000 -0.00001 -0.00027 -0.00027 -0.00099 D11 3.14103 0.00000 -0.00001 -0.00021 -0.00021 3.14082 D12 -2.15785 0.00002 0.00018 0.00027 0.00045 -2.15740 D13 0.98390 0.00002 0.00019 0.00033 0.00051 0.98441 D14 2.15645 -0.00002 -0.00020 -0.00081 -0.00101 2.15544 D15 -0.98499 -0.00002 -0.00020 -0.00075 -0.00095 -0.98594 D16 -0.00077 0.00000 -0.00001 -0.00023 -0.00024 -0.00101 D17 3.14098 0.00000 0.00000 -0.00018 -0.00019 3.14080 D18 -2.15792 0.00002 0.00019 0.00031 0.00050 -2.15742 D19 0.98383 0.00002 0.00019 0.00037 0.00056 0.98439 D20 2.15638 -0.00002 -0.00020 -0.00077 -0.00097 2.15541 D21 -0.98505 -0.00002 -0.00020 -0.00071 -0.00091 -0.98597 D22 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D23 -3.14146 0.00000 0.00000 0.00004 0.00004 -3.14142 D24 3.14152 0.00000 0.00000 -0.00005 -0.00005 3.14147 D25 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D26 0.00032 0.00000 0.00000 0.00010 0.00011 0.00042 D27 -3.14135 0.00000 0.00000 0.00009 0.00010 -3.14125 D28 -3.14131 0.00000 0.00000 0.00007 0.00008 -3.14124 D29 0.00021 0.00000 0.00000 0.00006 0.00006 0.00027 D30 0.00004 0.00000 0.00000 0.00004 0.00004 0.00008 D31 3.14147 0.00000 0.00000 -0.00002 -0.00002 3.14145 D32 -3.14148 0.00000 0.00000 0.00005 0.00005 -3.14143 D33 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.002382 0.001800 NO RMS Displacement 0.000760 0.001200 YES Predicted change in Energy=-2.521619D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228289 -0.780298 -0.000359 2 6 0 -1.228354 0.780195 0.000402 3 6 0 0.135585 1.430346 -0.000247 4 6 0 1.279731 0.733673 -0.000265 5 6 0 1.279793 -0.733566 0.000231 6 6 0 0.135705 -1.430335 0.000237 7 1 0 -1.788697 -1.152988 0.868938 8 1 0 -1.788833 1.152843 -0.868867 9 1 0 0.154715 2.518865 -0.000503 10 1 0 2.237182 1.249489 -0.000587 11 1 0 2.237287 -1.249302 0.000521 12 1 0 0.154925 -2.518852 0.000475 13 1 0 -1.787490 -1.152204 -0.870782 14 1 0 -1.787546 1.152051 0.870853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560492 0.000000 3 C 2.597518 1.510969 0.000000 4 C 2.929552 2.508517 1.339561 0.000000 5 C 2.508517 2.929552 2.447800 1.467239 0.000000 6 C 1.510969 2.597518 2.860681 2.447800 1.339561 7 H 1.099378 2.192153 3.336459 3.705436 3.216550 8 H 2.192156 1.099378 2.129529 3.216560 3.705447 9 H 3.577313 2.221678 1.088687 2.110112 3.441527 10 H 4.016158 3.497167 2.109364 1.087556 2.202068 11 H 3.497167 4.016158 3.405534 2.202068 1.087556 12 H 2.221678 3.577313 3.949245 3.441527 2.110112 13 H 1.099389 2.192204 3.335508 3.704346 3.215920 14 H 2.192201 1.099390 2.129483 3.215910 3.704335 6 7 8 9 10 6 C 0.000000 7 H 2.129527 0.000000 8 H 3.336464 2.887356 0.000000 9 H 3.949245 4.244441 2.529318 0.000000 10 H 3.405534 4.768194 4.119715 2.438849 0.000000 11 H 2.109364 4.119705 4.768205 4.305367 2.498791 12 H 1.088687 2.529324 4.244443 5.037717 4.305367 13 H 2.129486 1.739721 2.305048 4.243382 4.766902 14 H 3.335503 2.305040 1.739721 2.529786 4.119143 11 12 13 14 11 H 0.000000 12 H 2.438849 0.000000 13 H 4.119153 2.529781 0.000000 14 H 4.766891 4.243380 2.888405 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.225516 -0.780247 -0.000360 2 6 0 -1.225517 0.780245 0.000401 3 6 0 0.138449 1.430340 -0.000248 4 6 0 1.282567 0.733621 -0.000266 5 6 0 1.282568 -0.733618 0.000230 6 6 0 0.138452 -1.430340 0.000236 7 1 0 -1.785939 -1.152915 0.868937 8 1 0 -1.785981 1.152916 -0.868868 9 1 0 0.157623 2.518858 -0.000504 10 1 0 2.240038 1.249398 -0.000588 11 1 0 2.240041 -1.249393 0.000520 12 1 0 0.157628 -2.518858 0.000474 13 1 0 -1.784731 -1.152131 -0.870783 14 1 0 -1.784694 1.152124 0.870852 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053067 4.9556098 2.5673410 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0782286966 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 2\Hexadiene\B3LY_Optimised_hexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000001 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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(RB3LYP) = -233.415879319 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0102 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 0.000109691 -0.000138791 -0.000000639 2 6 0.000109663 0.000138781 0.000001011 3 6 -0.000134092 -0.000005223 -0.000002569 4 6 0.000093798 -0.000170955 0.000002738 5 6 0.000093802 0.000170982 -0.000002986 6 6 -0.000134146 0.000005208 0.000002522 7 1 -0.000027217 -0.000010459 0.000000381 8 1 -0.000027125 0.000010312 -0.000000573 9 1 0.000001629 0.000012229 -0.000001975 10 1 -0.000021347 0.000033551 -0.000000834 11 1 -0.000021340 -0.000033548 0.000000779 12 1 0.000001627 -0.000012231 0.000002339 13 1 -0.000022425 -0.000010030 -0.000006826 14 1 -0.000022516 0.000010174 0.000006632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170982 RMS 0.000065679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115820 RMS 0.000028485 Search for a local minimum. Step number 4 out of a maximum of 81 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 1 2 3 4 DE= -2.84D-06 DEPred=-2.52D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.85D-03 DXNew= 5.7214D-01 2.0564D-02 Trust test= 1.12D+00 RLast= 6.85D-03 DXMaxT set to 3.40D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00443 0.01284 0.01445 0.01649 0.02010 Eigenvalues --- 0.02037 0.02361 0.03451 0.03506 0.05321 Eigenvalues --- 0.05938 0.09954 0.10092 0.10315 0.12541 Eigenvalues --- 0.12542 0.15998 0.16000 0.16000 0.21935 Eigenvalues --- 0.22000 0.22288 0.29875 0.31409 0.32046 Eigenvalues --- 0.32363 0.32509 0.32510 0.32511 0.34923 Eigenvalues --- 0.34952 0.35060 0.35064 0.36455 0.54239 Eigenvalues --- 0.54287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.13945325D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14533 -0.14902 0.00369 Iteration 1 RMS(Cart)= 0.00026427 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94890 0.00012 0.00013 0.00030 0.00043 2.94933 R2 2.85532 -0.00007 -0.00015 -0.00011 -0.00026 2.85506 R3 2.07752 0.00002 0.00004 0.00001 0.00005 2.07757 R4 2.07754 0.00002 0.00004 0.00002 0.00006 2.07761 R5 2.85532 -0.00007 -0.00015 -0.00011 -0.00026 2.85506 R6 2.07752 0.00002 0.00004 0.00001 0.00005 2.07757 R7 2.07755 0.00002 0.00004 0.00002 0.00006 2.07761 R8 2.53140 0.00009 0.00009 0.00011 0.00021 2.53161 R9 2.05732 0.00001 0.00001 0.00003 0.00003 2.05735 R10 2.77268 -0.00009 -0.00018 -0.00017 -0.00035 2.77233 R11 2.05518 0.00000 0.00000 0.00000 -0.00001 2.05518 R12 2.53140 0.00009 0.00009 0.00011 0.00021 2.53161 R13 2.05518 0.00000 0.00000 0.00000 -0.00001 2.05518 R14 2.05732 0.00001 0.00001 0.00003 0.00003 2.05735 A1 2.01557 -0.00001 -0.00002 -0.00006 -0.00008 2.01548 A2 1.91622 0.00000 0.00000 -0.00004 -0.00004 1.91618 A3 1.91628 0.00000 0.00000 -0.00003 -0.00002 1.91626 A4 1.89021 0.00001 -0.00010 0.00024 0.00014 1.89035 A5 1.89014 0.00001 -0.00011 0.00021 0.00011 1.89025 A6 1.82562 -0.00001 0.00024 -0.00035 -0.00010 1.82552 A7 2.01557 -0.00001 -0.00002 -0.00006 -0.00008 2.01548 A8 1.91622 0.00000 0.00000 -0.00004 -0.00004 1.91618 A9 1.91627 0.00000 0.00001 -0.00002 -0.00002 1.91625 A10 1.89021 0.00001 -0.00010 0.00024 0.00013 1.89035 A11 1.89014 0.00001 -0.00011 0.00022 0.00011 1.89025 A12 1.82562 -0.00001 0.00024 -0.00035 -0.00010 1.82552 A13 2.14984 0.00001 0.00002 0.00008 0.00010 2.14994 A14 2.03318 -0.00001 0.00011 -0.00006 0.00005 2.03323 A15 2.10016 -0.00001 -0.00012 -0.00002 -0.00014 2.10002 A16 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11776 A17 2.10050 -0.00004 -0.00023 -0.00016 -0.00039 2.10011 A18 2.06491 0.00004 0.00023 0.00017 0.00040 2.06531 A19 2.11778 0.00000 0.00000 -0.00002 -0.00002 2.11776 A20 2.06491 0.00004 0.00023 0.00017 0.00040 2.06531 A21 2.10050 -0.00004 -0.00023 -0.00016 -0.00039 2.10011 A22 2.14984 0.00001 0.00002 0.00008 0.00010 2.14994 A23 2.03318 -0.00001 0.00011 -0.00006 0.00005 2.03323 A24 2.10016 -0.00001 -0.00012 -0.00002 -0.00014 2.10002 D1 0.00138 0.00000 0.00005 0.00047 0.00052 0.00189 D2 2.14405 0.00001 -0.00010 0.00070 0.00060 2.14465 D3 -2.14123 0.00000 0.00020 0.00025 0.00045 -2.14079 D4 2.14404 0.00001 -0.00010 0.00071 0.00061 2.14465 D5 -1.99647 0.00001 -0.00024 0.00094 0.00070 -1.99578 D6 0.00143 0.00000 0.00005 0.00049 0.00054 0.00197 D7 -2.14124 0.00000 0.00020 0.00025 0.00045 -2.14079 D8 0.00143 0.00000 0.00005 0.00049 0.00054 0.00197 D9 1.99933 -0.00001 0.00035 0.00003 0.00038 1.99971 D10 -0.00099 0.00000 -0.00004 -0.00034 -0.00038 -0.00137 D11 3.14082 0.00000 -0.00003 -0.00027 -0.00030 3.14052 D12 -2.15740 0.00000 0.00005 -0.00043 -0.00038 -2.15778 D13 0.98441 0.00000 0.00006 -0.00036 -0.00030 0.98411 D14 2.15544 0.00000 -0.00013 -0.00025 -0.00038 2.15505 D15 -0.98594 0.00000 -0.00012 -0.00018 -0.00030 -0.98624 D16 -0.00101 0.00000 -0.00003 -0.00034 -0.00037 -0.00138 D17 3.14080 0.00000 -0.00003 -0.00026 -0.00029 3.14051 D18 -2.15742 0.00000 0.00006 -0.00042 -0.00036 -2.15779 D19 0.98439 0.00000 0.00006 -0.00035 -0.00028 0.98410 D20 2.15541 0.00000 -0.00012 -0.00024 -0.00036 2.15505 D21 -0.98597 0.00000 -0.00012 -0.00017 -0.00028 -0.98625 D22 0.00010 0.00000 0.00000 0.00003 0.00003 0.00013 D23 -3.14142 0.00000 0.00001 0.00006 0.00006 -3.14136 D24 3.14147 0.00000 -0.00001 -0.00005 -0.00006 3.14141 D25 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00008 D26 0.00042 0.00000 0.00002 0.00014 0.00016 0.00058 D27 -3.14125 0.00000 0.00001 0.00012 0.00013 -3.14112 D28 -3.14124 0.00000 0.00001 0.00011 0.00012 -3.14111 D29 0.00027 0.00000 0.00001 0.00009 0.00010 0.00038 D30 0.00008 0.00000 0.00001 0.00004 0.00004 0.00012 D31 3.14145 0.00000 0.00000 -0.00004 -0.00004 3.14141 D32 -3.14143 0.00000 0.00001 0.00006 0.00007 -3.14136 D33 -0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00008 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000668 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-1.283358D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5605 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.511 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0994 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0994 -DE/DX = 0.0 ! ! R5 R(2,3) 1.511 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0994 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0994 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3396 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.0887 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4672 -DE/DX = -0.0001 ! ! R11 R(4,10) 1.0876 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3396 -DE/DX = 0.0001 ! ! R13 R(5,11) 1.0876 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.4834 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.7913 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.7946 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.3011 -DE/DX = 0.0 ! ! A5 A(6,1,13) 108.2973 -DE/DX = 0.0 ! ! A6 A(7,1,13) 104.6004 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.4834 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.7915 -DE/DX = 0.0 ! ! A9 A(1,2,14) 109.7944 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.3013 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.2971 -DE/DX = 0.0 ! ! A12 A(8,2,14) 104.6004 -DE/DX = 0.0 ! ! A13 A(2,3,4) 123.1769 -DE/DX = 0.0 ! ! A14 A(2,3,9) 116.4926 -DE/DX = 0.0 ! ! A15 A(4,3,9) 120.3305 -DE/DX = 0.0 ! ! A16 A(3,4,5) 121.3397 -DE/DX = 0.0 ! ! A17 A(3,4,10) 120.3496 -DE/DX = 0.0 ! ! A18 A(5,4,10) 118.3107 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.3397 -DE/DX = 0.0 ! ! A20 A(4,5,11) 118.3107 -DE/DX = 0.0 ! ! A21 A(6,5,11) 120.3496 -DE/DX = 0.0 ! ! A22 A(1,6,5) 123.1769 -DE/DX = 0.0 ! ! A23 A(1,6,12) 116.4926 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.3305 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0789 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 122.8449 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -122.6837 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 122.8444 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -114.3896 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 0.0818 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -122.6842 -DE/DX = 0.0 ! ! D8 D(13,1,2,8) 0.0818 -DE/DX = 0.0 ! ! D9 D(13,1,2,14) 114.5532 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -0.0567 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 179.9556 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -123.6097 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 56.4026 -DE/DX = 0.0 ! ! D14 D(13,1,6,5) 123.4975 -DE/DX = 0.0 ! ! D15 D(13,1,6,12) -56.4902 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0578 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 179.9546 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -123.6112 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 56.4011 -DE/DX = 0.0 ! ! D20 D(14,2,3,4) 123.496 -DE/DX = 0.0 ! ! D21 D(14,2,3,9) -56.4916 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0057 -DE/DX = 0.0 ! ! D23 D(2,3,4,10) -179.9903 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) 179.9929 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) -0.0031 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 0.0242 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -179.9804 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -179.9797 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 0.0157 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 0.0046 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 179.9918 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) -179.9907 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.0035 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.228289 -0.780298 -0.000359 2 6 0 -1.228354 0.780195 0.000402 3 6 0 0.135585 1.430346 -0.000247 4 6 0 1.279731 0.733673 -0.000265 5 6 0 1.279793 -0.733566 0.000231 6 6 0 0.135705 -1.430335 0.000237 7 1 0 -1.788697 -1.152988 0.868938 8 1 0 -1.788833 1.152843 -0.868867 9 1 0 0.154715 2.518865 -0.000503 10 1 0 2.237182 1.249489 -0.000587 11 1 0 2.237287 -1.249302 0.000521 12 1 0 0.154925 -2.518852 0.000475 13 1 0 -1.787490 -1.152204 -0.870782 14 1 0 -1.787546 1.152051 0.870853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560492 0.000000 3 C 2.597518 1.510969 0.000000 4 C 2.929552 2.508517 1.339561 0.000000 5 C 2.508517 2.929552 2.447800 1.467239 0.000000 6 C 1.510969 2.597518 2.860681 2.447800 1.339561 7 H 1.099378 2.192153 3.336459 3.705436 3.216550 8 H 2.192156 1.099378 2.129529 3.216560 3.705447 9 H 3.577313 2.221678 1.088687 2.110112 3.441527 10 H 4.016158 3.497167 2.109364 1.087556 2.202068 11 H 3.497167 4.016158 3.405534 2.202068 1.087556 12 H 2.221678 3.577313 3.949245 3.441527 2.110112 13 H 1.099389 2.192204 3.335508 3.704346 3.215920 14 H 2.192201 1.099390 2.129483 3.215910 3.704335 6 7 8 9 10 6 C 0.000000 7 H 2.129527 0.000000 8 H 3.336464 2.887356 0.000000 9 H 3.949245 4.244441 2.529318 0.000000 10 H 3.405534 4.768194 4.119715 2.438849 0.000000 11 H 2.109364 4.119705 4.768205 4.305367 2.498791 12 H 1.088687 2.529324 4.244443 5.037717 4.305367 13 H 2.129486 1.739721 2.305048 4.243382 4.766902 14 H 3.335503 2.305040 1.739721 2.529786 4.119143 11 12 13 14 11 H 0.000000 12 H 2.438849 0.000000 13 H 4.119153 2.529781 0.000000 14 H 4.766891 4.243380 2.888405 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.225516 -0.780247 -0.000360 2 6 0 -1.225517 0.780245 0.000401 3 6 0 0.138449 1.430340 -0.000248 4 6 0 1.282567 0.733621 -0.000266 5 6 0 1.282568 -0.733618 0.000230 6 6 0 0.138452 -1.430340 0.000236 7 1 0 -1.785939 -1.152915 0.868937 8 1 0 -1.785981 1.152916 -0.868868 9 1 0 0.157623 2.518858 -0.000504 10 1 0 2.240038 1.249398 -0.000588 11 1 0 2.240041 -1.249393 0.000520 12 1 0 0.157628 -2.518858 0.000474 13 1 0 -1.784731 -1.152131 -0.870783 14 1 0 -1.784694 1.152124 0.870852 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053067 4.9556098 2.5673410 ********************************************************************** 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18742 -10.18725 -10.18047 -10.18047 -10.17664 Alpha occ. eigenvalues -- -10.17632 -0.82539 -0.73615 -0.73512 -0.61666 Alpha occ. eigenvalues -- -0.58309 -0.49759 -0.46820 -0.44957 -0.41835 Alpha occ. eigenvalues -- -0.40741 -0.38127 -0.36214 -0.32709 -0.31682 Alpha occ. eigenvalues -- -0.30190 -0.20104 Alpha virt. eigenvalues -- -0.01512 0.09142 0.10789 0.12717 0.13234 Alpha virt. eigenvalues -- 0.14660 0.16629 0.16930 0.19671 0.23046 Alpha virt. eigenvalues -- 0.23484 0.25180 0.27225 0.34409 0.45215 Alpha virt. eigenvalues -- 0.48773 0.51849 0.53571 0.54085 0.58498 Alpha virt. eigenvalues -- 0.59451 0.61455 0.63037 0.63670 0.64459 Alpha virt. eigenvalues -- 0.66692 0.68679 0.70966 0.71271 0.76884 Alpha virt. eigenvalues -- 0.84885 0.85094 0.86173 0.87787 0.88193 Alpha virt. eigenvalues -- 0.91192 0.92532 0.93485 0.93830 0.95111 Alpha virt. eigenvalues -- 0.97223 1.07070 1.12596 1.18346 1.21302 Alpha virt. eigenvalues -- 1.27399 1.34123 1.46808 1.47630 1.50815 Alpha virt. eigenvalues -- 1.51657 1.69095 1.70329 1.82005 1.84328 Alpha virt. eigenvalues -- 1.87773 1.89314 1.90650 2.00472 2.00656 Alpha virt. eigenvalues -- 2.01311 2.11768 2.14832 2.20303 2.21619 Alpha virt. eigenvalues -- 2.23165 2.33558 2.35157 2.44279 2.49120 Alpha virt. eigenvalues -- 2.54538 2.59223 2.63785 2.66352 2.69063 Alpha virt. eigenvalues -- 2.72073 2.98108 3.22042 4.07852 4.16274 Alpha virt. eigenvalues -- 4.17524 4.34684 4.40341 4.66772 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18742 -10.18725 -10.18047 -10.18047 -10.17664 1 1 C 1S 0.70199 -0.70224 0.01260 -0.01217 0.00108 2 2S 0.03519 -0.03601 0.00097 -0.00076 0.00000 3 2PX 0.00001 0.00000 0.00014 -0.00020 -0.00004 4 2PY -0.00007 -0.00004 -0.00007 -0.00001 0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01052 0.02091 -0.00560 0.00236 -0.00041 7 3PX -0.00068 0.00215 -0.00261 0.00130 -0.00025 8 3PY 0.00126 0.00261 -0.00082 -0.00020 -0.00007 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00646 0.00622 0.00015 -0.00014 0.00003 11 4YY -0.00669 0.00601 0.00006 -0.00005 0.00001 12 4ZZ -0.00634 0.00604 -0.00002 0.00002 -0.00005 13 4XY 0.00003 0.00004 -0.00017 0.00015 -0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.70198 0.70224 -0.01261 -0.01216 0.00108 17 2S 0.03519 0.03601 -0.00098 -0.00076 0.00000 18 2PX 0.00001 0.00000 -0.00015 -0.00020 -0.00004 19 2PY 0.00007 -0.00004 -0.00007 0.00001 -0.00002 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01052 -0.02091 0.00560 0.00236 -0.00041 22 3PX -0.00068 -0.00215 0.00261 0.00130 -0.00025 23 3PY -0.00126 0.00261 -0.00082 0.00020 0.00007 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00646 -0.00622 -0.00015 -0.00014 0.00003 26 4YY -0.00669 -0.00601 -0.00006 -0.00005 0.00001 27 4ZZ -0.00634 -0.00604 0.00002 0.00002 -0.00005 28 4XY -0.00003 0.00004 -0.00017 -0.00015 0.00003 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.01203 0.01236 0.69853 0.69742 -0.07723 32 2S 0.00038 0.00023 0.03498 0.03462 -0.00432 33 2PX 0.00015 0.00007 -0.00014 -0.00008 -0.00021 34 2PY 0.00016 0.00005 -0.00014 -0.00005 0.00021 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00283 0.00695 -0.01355 -0.00999 0.00465 37 3PX -0.00183 -0.00188 0.00004 0.00008 0.00116 38 3PY -0.00117 -0.00346 0.00341 0.00119 -0.00149 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00040 -0.00040 -0.00645 -0.00644 0.00053 41 4YY -0.00021 -0.00025 -0.00651 -0.00655 0.00060 42 4ZZ -0.00028 -0.00029 -0.00662 -0.00676 0.00061 43 4XY -0.00010 -0.00009 -0.00010 -0.00012 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00023 0.00062 0.07103 0.07684 0.69767 47 2S -0.00011 0.00025 0.00300 0.00334 0.03464 48 2PX 0.00011 0.00002 0.00024 0.00026 -0.00008 49 2PY 0.00001 -0.00004 -0.00017 -0.00005 0.00008 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00035 -0.00443 0.00617 0.00247 -0.00808 52 3PX -0.00009 0.00221 -0.00359 -0.00148 0.00119 53 3PY 0.00035 0.00207 -0.00051 0.00028 -0.00072 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00002 0.00004 -0.00085 -0.00090 -0.00658 56 4YY 0.00002 0.00002 -0.00087 -0.00092 -0.00687 57 4ZZ -0.00009 0.00006 -0.00083 -0.00088 -0.00683 58 4XY -0.00004 -0.00001 0.00001 0.00006 -0.00006 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00023 -0.00062 -0.07098 0.07688 0.69766 62 2S -0.00011 -0.00025 -0.00300 0.00334 0.03464 63 2PX 0.00011 -0.00002 -0.00024 0.00026 -0.00008 64 2PY -0.00001 -0.00004 -0.00017 0.00005 -0.00008 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00035 0.00443 -0.00617 0.00247 -0.00808 67 3PX -0.00009 -0.00221 0.00359 -0.00148 0.00119 68 3PY -0.00035 0.00207 -0.00052 -0.00028 0.00072 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00002 -0.00004 0.00085 -0.00090 -0.00658 71 4YY 0.00002 -0.00002 0.00087 -0.00092 -0.00687 72 4ZZ -0.00009 -0.00006 0.00083 -0.00088 -0.00683 73 4XY 0.00004 -0.00001 0.00001 -0.00006 0.00006 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.01203 -0.01236 -0.69809 0.69785 -0.07723 77 2S 0.00038 -0.00023 -0.03496 0.03464 -0.00432 78 2PX 0.00015 -0.00007 0.00014 -0.00008 -0.00021 79 2PY -0.00016 0.00005 -0.00014 0.00005 -0.00021 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00283 -0.00695 0.01354 -0.00999 0.00465 82 3PX -0.00183 0.00188 -0.00004 0.00008 0.00116 83 3PY 0.00117 -0.00346 0.00341 -0.00119 0.00149 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00040 0.00040 0.00645 -0.00644 0.00053 86 4YY -0.00021 0.00025 0.00650 -0.00655 0.00060 87 4ZZ -0.00028 0.00029 0.00662 -0.00676 0.00061 88 4XY 0.00010 -0.00009 -0.00010 0.00012 -0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00008 -0.00028 0.00019 -0.00008 0.00002 92 2S 0.00194 -0.00205 -0.00042 0.00024 -0.00003 93 8 H 1S -0.00008 0.00028 -0.00019 -0.00008 0.00002 94 2S 0.00194 0.00205 0.00042 0.00024 -0.00003 95 9 H 1S -0.00005 0.00002 -0.00033 -0.00026 0.00002 96 2S 0.00038 0.00065 0.00064 0.00123 0.00016 97 10 H 1S -0.00003 -0.00010 0.00004 -0.00004 -0.00031 98 2S 0.00008 -0.00068 0.00078 0.00041 0.00120 99 11 H 1S -0.00003 0.00010 -0.00004 -0.00004 -0.00031 100 2S 0.00008 0.00068 -0.00078 0.00041 0.00120 101 12 H 1S -0.00005 -0.00002 0.00033 -0.00026 0.00002 102 2S 0.00038 -0.00065 -0.00064 0.00123 0.00016 103 13 H 1S -0.00008 -0.00028 0.00019 -0.00008 0.00002 104 2S 0.00194 -0.00205 -0.00043 0.00024 -0.00003 105 14 H 1S -0.00008 0.00028 -0.00019 -0.00008 0.00002 106 2S 0.00194 0.00205 0.00043 0.00024 -0.00003 6 7 8 9 10 O O O O O Eigenvalues -- -10.17632 -0.82539 -0.73615 -0.73512 -0.61666 1 1 C 1S 0.00076 -0.08722 0.06564 -0.11159 -0.10017 2 2S 0.00031 0.16339 -0.12658 0.21646 0.20293 3 2PX -0.00006 0.03540 -0.04269 -0.02613 -0.02253 4 2PY 0.00002 0.01684 0.06509 0.03608 -0.10336 5 2PZ 0.00000 0.00002 0.00000 0.00001 -0.00006 6 3S -0.00385 0.12807 -0.11041 0.18490 0.19287 7 3PX -0.00140 0.00580 -0.00556 -0.01100 -0.01572 8 3PY -0.00092 0.00331 0.01576 0.00573 -0.04172 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 10 4XX 0.00007 0.00198 -0.00601 -0.00559 -0.00088 11 4YY 0.00005 0.00171 0.00686 0.00408 -0.01064 12 4ZZ 0.00007 -0.00324 0.00040 0.00028 0.00531 13 4XY -0.00003 -0.00056 0.00383 0.00152 0.00255 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 16 2 C 1S -0.00076 -0.08722 -0.06565 -0.11159 0.10017 17 2S -0.00031 0.16339 0.12658 0.21645 -0.20293 18 2PX 0.00006 0.03540 0.04269 -0.02613 0.02253 19 2PY 0.00002 -0.01684 0.06509 -0.03608 -0.10336 20 2PZ 0.00000 -0.00002 0.00000 -0.00001 -0.00006 21 3S 0.00385 0.12807 0.11041 0.18490 -0.19287 22 3PX 0.00140 0.00580 0.00556 -0.01100 0.01572 23 3PY -0.00092 -0.00331 0.01576 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1.67712 -0.84833 54 3PZ -0.00019 0.00091 0.00002 -0.00052 0.00043 55 4XX -0.16401 0.49049 0.56134 0.63249 -0.33000 56 4YY -0.16608 0.17200 -0.27631 -0.53205 0.47964 57 4ZZ 0.26418 -0.66327 -0.19158 -0.03834 -0.36052 58 4XY 0.45838 -0.00391 -0.16522 -0.48078 -0.65345 59 4XZ 0.00042 -0.00038 -0.00021 0.00009 0.00021 60 4YZ -0.00068 -0.00018 0.00006 0.00024 -0.00027 61 5 C 1S 0.02815 0.10343 -0.02496 -0.00550 0.07505 62 2S -0.10774 0.55965 0.15245 -0.12794 -0.10928 63 2PX 0.39964 0.12885 -0.26706 0.31010 0.12036 64 2PY 0.37066 0.00842 -0.01342 0.35466 -0.01995 65 2PZ -0.00001 0.00010 -0.00006 -0.00006 0.00005 66 3S -1.12763 -5.85360 1.15545 -0.17722 -2.54390 67 3PX 0.61842 3.02439 -0.46331 0.93526 1.11649 68 3PY 0.11042 -1.42700 -0.51954 1.67712 -0.84833 69 3PZ 0.00017 0.00082 -0.00001 -0.00053 0.00039 70 4XX -0.16401 -0.49049 0.56134 -0.63249 0.33000 71 4YY -0.16608 -0.17200 -0.27631 0.53205 -0.47964 72 4ZZ 0.26418 0.66327 -0.19158 0.03834 0.36052 73 4XY -0.45838 -0.00391 0.16522 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4YY -0.49621 -0.80767 -0.44540 0.74686 1.06197 27 4ZZ -0.57949 -0.96669 -0.42324 0.79252 0.92262 28 4XY 0.04529 0.01448 0.09509 0.10612 -0.00337 29 4XZ -0.00004 -0.00004 -0.00005 -0.00011 0.00002 30 4YZ 0.00001 0.00003 -0.00008 -0.00016 0.00010 31 3 C 1S -0.17764 -0.11477 -0.29243 -0.26373 0.05311 32 2S 1.25157 0.60875 1.75411 1.57856 -0.21951 33 2PX 0.05326 -0.18553 0.02718 -0.03670 0.16987 34 2PY -0.06897 0.07338 0.04679 0.13414 -0.07511 35 2PZ 0.00000 0.00000 -0.00004 -0.00004 -0.00003 36 3S 0.25671 0.62430 1.17462 1.62127 -0.48118 37 3PX 0.00578 0.19610 0.01804 -0.07039 -0.31727 38 3PY 0.12648 -0.12396 -0.27665 -0.29808 0.14355 39 3PZ 0.00004 0.00007 0.00007 0.00015 0.00007 40 4XX -0.63434 -0.46501 -1.10355 -1.27339 0.27100 41 4YY -0.70528 -0.46777 -1.10955 -1.03366 0.21517 42 4ZZ -0.68449 -0.41591 -1.12994 -0.99165 0.17649 43 4XY 0.00171 0.17367 0.02569 0.00429 -0.13496 44 4XZ -0.00003 -0.00006 0.00001 0.00005 0.00004 45 4YZ -0.00003 -0.00006 0.00000 0.00004 -0.00002 46 4 C 1S -0.23742 0.22954 -0.14575 0.08407 -0.24829 47 2S 1.61033 -1.29993 1.01855 -0.43179 1.44523 48 2PX -0.04796 -0.15923 -0.09421 -0.15425 0.12427 49 2PY -0.02686 0.07962 0.14755 0.11113 0.06518 50 2PZ 0.00001 0.00000 -0.00003 0.00000 -0.00007 51 3S 0.52074 -0.94934 0.07655 -0.68632 1.76861 52 3PX 0.04114 0.21707 0.20968 0.20094 -0.35935 53 3PY 0.01686 -0.04365 -0.05270 -0.03772 -0.14686 54 3PZ -0.00003 -0.00008 -0.00004 -0.00005 0.00012 55 4XX -0.93455 0.98074 -0.48507 0.43897 -1.01783 56 4YY -0.84729 0.78732 -0.67450 0.35018 -1.18356 57 4ZZ -0.91930 0.88339 -0.57904 0.29262 -0.91853 58 4XY -0.01729 -0.07744 -0.04813 -0.12163 0.11227 59 4XZ 0.00002 0.00000 0.00001 -0.00002 -0.00003 60 4YZ -0.00004 0.00006 0.00005 0.00002 0.00008 61 5 C 1S -0.23742 0.22954 0.14575 0.08407 0.24829 62 2S 1.61033 -1.29993 -1.01855 -0.43179 -1.44523 63 2PX -0.04797 -0.15923 0.09421 -0.15425 -0.12427 64 2PY 0.02686 -0.07962 0.14755 -0.11113 0.06518 65 2PZ -0.00001 0.00000 -0.00003 0.00000 -0.00007 66 3S 0.52074 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1.10955 -1.03366 -0.21517 87 4ZZ -0.68449 -0.41591 1.12994 -0.99165 -0.17649 88 4XY -0.00171 -0.17367 0.02569 -0.00429 -0.13496 89 4XZ 0.00003 0.00006 0.00001 -0.00004 0.00004 90 4YZ -0.00003 -0.00006 0.00000 0.00004 0.00002 91 7 H 1S 0.05338 0.08352 -0.04621 -0.03504 0.01924 92 2S -0.17233 -0.26895 0.19229 0.18612 -0.30589 93 8 H 1S 0.05338 0.08352 0.04620 -0.03504 -0.01924 94 2S -0.17233 -0.26895 -0.19229 0.18612 0.30589 95 9 H 1S 0.08114 0.05363 0.12192 0.07521 -0.02357 96 2S -0.19004 -0.08076 -0.14695 -0.16222 0.02068 97 10 H 1S 0.10851 -0.09144 0.04823 -0.02795 0.07061 98 2S -0.21130 0.12505 -0.14014 0.05031 -0.13960 99 11 H 1S 0.10851 -0.09144 -0.04823 -0.02795 -0.07061 100 2S -0.21130 0.12505 0.14014 0.05031 0.13960 101 12 H 1S 0.08114 0.05363 -0.12192 0.07521 0.02357 102 2S -0.19004 -0.08076 0.14695 -0.16222 -0.02068 103 13 H 1S 0.05346 0.08355 -0.04623 -0.03499 0.01922 104 2S -0.17219 -0.26909 0.19259 0.18621 -0.30595 105 14 H 1S 0.05346 0.08355 0.04623 -0.03499 -0.01922 106 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0.00012 0.00000 0.00007 0.00000 0.00000 102 2S 0.00114 0.00010 0.00017 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 6 C 1S 2.05311 77 2S -0.01398 0.32781 78 2PX 0.00000 0.00000 0.41332 79 2PY 0.00000 0.00000 0.00000 0.41528 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.33511 81 3S -0.03047 0.21000 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.07644 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.07171 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.13626 85 4XX -0.00130 -0.00307 0.00000 0.00000 0.00000 86 4YY -0.00163 0.00220 0.00000 0.00000 0.00000 87 4ZZ -0.00089 -0.01138 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00017 -0.00047 -0.00001 -0.00006 92 2S 0.00017 -0.00270 -0.00579 -0.00013 -0.00171 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00007 0.00011 0.00013 0.00005 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00001 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00013 0.00028 0.00024 0.00000 99 11 H 1S 0.00000 -0.00024 -0.00079 -0.00001 0.00000 100 2S 0.00028 -0.00362 -0.01184 -0.00005 0.00000 101 12 H 1S -0.00198 0.03144 0.00001 0.09815 0.00000 102 2S -0.00124 0.01314 0.00008 0.06448 0.00000 103 13 H 1S 0.00000 -0.00017 -0.00047 -0.00001 -0.00006 104 2S 0.00017 -0.00270 -0.00578 -0.00013 -0.00172 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00007 0.00011 0.00013 0.00005 81 82 83 84 85 81 3S 0.22777 82 3PX 0.00000 0.04861 83 3PY 0.00000 0.00000 0.04579 84 3PZ 0.00000 0.00000 0.00000 0.17321 85 4XX -0.00283 0.00000 0.00000 0.00000 0.00136 86 4YY 0.00308 0.00000 0.00000 0.00000 -0.00036 87 4ZZ -0.00738 0.00000 0.00000 0.00000 0.00012 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00154 -0.00259 0.00027 -0.00148 0.00007 92 2S -0.00473 -0.00740 0.00045 -0.00652 0.00032 93 8 H 1S 0.00001 0.00011 -0.00008 0.00004 0.00000 94 2S 0.00006 0.00091 -0.00031 0.00048 0.00001 95 9 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 96 2S 0.00015 0.00000 -0.00009 0.00000 0.00000 97 10 H 1S 0.00011 0.00017 0.00008 0.00000 0.00000 98 2S 0.00180 0.00201 0.00146 0.00000 0.00000 99 11 H 1S -0.00434 -0.00199 -0.00021 0.00000 0.00017 100 2S -0.01637 -0.01208 -0.00062 0.00000 0.00105 101 12 H 1S 0.03819 -0.00007 0.04518 0.00000 -0.00130 102 2S 0.02306 0.00000 0.04144 0.00000 -0.00361 103 13 H 1S -0.00153 -0.00259 0.00027 -0.00148 0.00007 104 2S -0.00472 -0.00740 0.00046 -0.00655 0.00032 105 14 H 1S 0.00001 0.00011 -0.00008 0.00004 0.00000 106 2S 0.00006 0.00091 -0.00032 0.00048 0.00001 86 87 88 89 90 86 4YY 0.00191 87 4ZZ -0.00004 0.00092 88 4XY 0.00000 0.00000 0.00093 89 4XZ 0.00000 0.00000 0.00000 0.00083 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00016 91 7 H 1S -0.00001 0.00000 -0.00001 0.00007 0.00000 92 2S -0.00014 0.00007 -0.00004 0.00032 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00001 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00002 0.00000 0.00000 0.00000 0.00000 99 11 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 100 2S -0.00045 0.00012 -0.00006 0.00000 0.00000 101 12 H 1S 0.00774 -0.00074 0.00000 0.00000 0.00000 102 2S 0.00686 -0.00085 0.00000 0.00000 0.00000 103 13 H 1S -0.00001 0.00000 -0.00001 0.00007 0.00000 104 2S -0.00014 0.00007 -0.00004 0.00032 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 7 H 1S 0.21501 92 2S 0.11335 0.15592 93 8 H 1S 0.00000 0.00041 0.21501 94 2S 0.00041 0.00376 0.11335 0.15592 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00025 0.21690 96 2S 0.00000 -0.00012 -0.00016 -0.00011 0.11498 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 98 2S 0.00000 0.00001 0.00000 -0.00017 -0.00111 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 101 12 H 1S -0.00001 -0.00025 0.00000 0.00000 0.00000 102 2S -0.00016 -0.00011 0.00000 -0.00012 0.00000 103 13 H 1S -0.00048 -0.00813 -0.00005 -0.00184 0.00000 104 2S -0.00814 -0.02553 -0.00184 -0.00805 0.00000 105 14 H 1S -0.00005 -0.00184 -0.00048 -0.00813 -0.00001 106 2S -0.00184 -0.00805 -0.00814 -0.02553 -0.00025 96 97 98 99 100 96 2S 0.16176 97 10 H 1S -0.00126 0.21770 98 2S -0.00643 0.11683 0.16859 99 11 H 1S 0.00000 -0.00001 -0.00077 0.21770 100 2S -0.00015 -0.00077 -0.00436 0.11683 0.16859 101 12 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00111 102 2S 0.00001 0.00000 -0.00015 -0.00126 -0.00643 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00012 0.00000 0.00001 0.00000 -0.00017 105 14 H 1S -0.00016 0.00000 0.00000 0.00000 0.00000 106 2S -0.00010 0.00000 -0.00017 0.00000 0.00001 101 102 103 104 105 101 12 H 1S 0.21690 102 2S 0.11498 0.16176 103 13 H 1S -0.00001 -0.00016 0.21501 104 2S -0.00025 -0.00010 0.11336 0.15593 105 14 H 1S 0.00000 0.00000 0.00000 0.00041 0.21501 106 2S 0.00000 -0.00012 0.00041 0.00377 0.11336 106 106 2S 0.15593 Gross orbital populations: 1 1 1 C 1S 1.99212 2 2S 0.67981 3 2PX 0.70611 4 2PY 0.68441 5 2PZ 0.71783 6 3S 0.59444 7 3PX 0.30700 8 3PY 0.26746 9 3PZ 0.33344 10 4XX -0.00144 11 4YY -0.00185 12 4ZZ 0.00441 13 4XY 0.00823 14 4XZ 0.01058 15 4YZ 0.00688 16 2 C 1S 1.99212 17 2S 0.67981 18 2PX 0.70611 19 2PY 0.68441 20 2PZ 0.71783 21 3S 0.59444 22 3PX 0.30700 23 3PY 0.26746 24 3PZ 0.33344 25 4XX -0.00144 26 4YY -0.00185 27 4ZZ 0.00441 28 4XY 0.00823 29 4XZ 0.01058 30 4YZ 0.00688 31 3 C 1S 1.99188 32 2S 0.70784 33 2PX 0.74703 34 2PY 0.73911 35 2PZ 0.56361 36 3S 0.52741 37 3PX 0.17487 38 3PY 0.22759 39 3PZ 0.42454 40 4XX 0.00093 41 4YY 0.01433 42 4ZZ -0.02442 43 4XY 0.00942 44 4XZ 0.00710 45 4YZ 0.00148 46 4 C 1S 1.99185 47 2S 0.70808 48 2PX 0.76219 49 2PY 0.73487 50 2PZ 0.57587 51 3S 0.50150 52 3PX 0.20033 53 3PY 0.19620 54 3PZ 0.43843 55 4XX 0.01044 56 4YY 0.00237 57 4ZZ -0.02428 58 4XY 0.01244 59 4XZ 0.00333 60 4YZ 0.00527 61 5 C 1S 1.99185 62 2S 0.70808 63 2PX 0.76219 64 2PY 0.73487 65 2PZ 0.57587 66 3S 0.50150 67 3PX 0.20033 68 3PY 0.19620 69 3PZ 0.43843 70 4XX 0.01044 71 4YY 0.00237 72 4ZZ -0.02428 73 4XY 0.01244 74 4XZ 0.00333 75 4YZ 0.00527 76 6 C 1S 1.99188 77 2S 0.70784 78 2PX 0.74703 79 2PY 0.73911 80 2PZ 0.56361 81 3S 0.52741 82 3PX 0.17487 83 3PY 0.22759 84 3PZ 0.42454 85 4XX 0.00093 86 4YY 0.01433 87 4ZZ -0.02442 88 4XY 0.00942 89 4XZ 0.00710 90 4YZ 0.00148 91 7 H 1S 0.52890 92 2S 0.32202 93 8 H 1S 0.52890 94 2S 0.32202 95 9 H 1S 0.53301 96 2S 0.34461 97 10 H 1S 0.53395 98 2S 0.34555 99 11 H 1S 0.53395 100 2S 0.34555 101 12 H 1S 0.53301 102 2S 0.34461 103 13 H 1S 0.52889 104 2S 0.32200 105 14 H 1S 0.52889 106 2S 0.32200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051474 0.340491 -0.026124 -0.032058 -0.023988 0.371688 2 C 0.340491 5.051474 0.371688 -0.023988 -0.032058 -0.026124 3 C -0.026124 0.371688 4.899045 0.677132 -0.030216 -0.029682 4 C -0.032058 -0.023988 0.677132 4.826968 0.418838 -0.030216 5 C -0.023988 -0.032058 -0.030216 0.418838 4.826968 0.677132 6 C 0.371688 -0.026124 -0.029682 -0.030216 0.677132 4.899045 7 H 0.366629 -0.030792 0.001564 0.001407 -0.001522 -0.033722 8 H -0.030792 0.366628 -0.033721 -0.001522 0.001407 0.001564 9 H 0.004236 -0.054510 0.359981 -0.036252 0.005726 0.000067 10 H -0.000127 0.006708 -0.051083 0.362070 -0.049076 0.006266 11 H 0.006708 -0.000127 0.006266 -0.049076 0.362070 -0.051083 12 H -0.054510 0.004236 0.000067 0.005726 -0.036252 0.359981 13 H 0.366621 -0.030796 0.001555 0.001412 -0.001543 -0.033742 14 H -0.030797 0.366621 -0.033743 -0.001544 0.001412 0.001555 7 8 9 10 11 12 1 C 0.366629 -0.030792 0.004236 -0.000127 0.006708 -0.054510 2 C -0.030792 0.366628 -0.054510 0.006708 -0.000127 0.004236 3 C 0.001564 -0.033721 0.359981 -0.051083 0.006266 0.000067 4 C 0.001407 -0.001522 -0.036252 0.362070 -0.049076 0.005726 5 C -0.001522 0.001407 0.005726 -0.049076 0.362070 -0.036252 6 C -0.033722 0.001564 0.000067 0.006266 -0.051083 0.359981 7 H 0.597641 0.004587 -0.000126 0.000012 -0.000178 -0.000523 8 H 0.004587 0.597641 -0.000523 -0.000178 0.000012 -0.000126 9 H -0.000126 -0.000523 0.608617 -0.008819 -0.000156 0.000008 10 H 0.000012 -0.000178 -0.008819 0.619946 -0.005896 -0.000156 11 H -0.000178 0.000012 -0.000156 -0.005896 0.619946 -0.008819 12 H -0.000523 -0.000126 0.000008 -0.000156 -0.008819 0.608617 13 H -0.042278 -0.011781 -0.000126 0.000012 -0.000179 -0.000509 14 H -0.011782 -0.042278 -0.000509 -0.000179 0.000012 -0.000126 13 14 1 C 0.366621 -0.030797 2 C -0.030796 0.366621 3 C 0.001555 -0.033743 4 C 0.001412 -0.001544 5 C -0.001543 0.001412 6 C -0.033742 0.001555 7 H -0.042278 -0.011782 8 H -0.011781 -0.042278 9 H -0.000126 -0.000509 10 H 0.000012 -0.000179 11 H -0.000179 0.000012 12 H -0.000509 -0.000126 13 H 0.597651 0.004598 14 H 0.004598 0.597651 Mulliken charges: 1 1 C -0.309449 2 C -0.309449 3 C -0.112728 4 C -0.118899 5 C -0.118899 6 C -0.112728 7 H 0.149083 8 H 0.149083 9 H 0.122386 10 H 0.120501 11 H 0.120501 12 H 0.122386 13 H 0.149106 14 H 0.149107 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011260 2 C -0.011260 3 C 0.009658 4 C 0.001602 5 C 0.001602 6 C 0.009658 Electronic spatial extent (au): = 519.9653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5480 Y= 0.0000 Z= 0.0000 Tot= 0.5480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1310 YY= -34.4948 ZZ= -38.5448 XY= 0.0000 XZ= -0.0001 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5925 YY= 1.2288 ZZ= -2.8213 XY= 0.0000 XZ= -0.0001 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0795 YYY= 0.0000 ZZZ= 0.0002 XYY= -0.1030 XXY= 0.0000 XXZ= -0.0002 XZZ= -3.7756 YZZ= 0.0000 YYZ= -0.0001 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6043 YYYY= -307.5752 ZZZZ= -53.1017 XXXY= 0.0000 XXXZ= 0.0021 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= 0.0022 ZZZY= 0.0150 XXYY= -106.5958 XXZZ= -64.2163 YYZZ= -67.0450 XXYZ= -0.0042 YYXZ= 0.0006 ZZXY= 0.0000 N-N= 2.170782286966D+02 E-N=-9.739505494266D+02 KE= 2.310633771190D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187425 15.882116 2 O -10.187253 15.888815 3 O -10.180470 15.880239 4 O -10.180467 15.879034 5 O -10.176635 15.877954 6 O -10.176318 15.885932 7 O -0.825391 1.428377 8 O -0.736149 1.561360 9 O -0.735117 1.467534 10 O -0.616657 1.435269 11 O -0.583091 1.399943 12 O -0.497591 0.935224 13 O -0.468201 1.324059 14 O -0.449573 0.884065 15 O -0.418353 1.384676 16 O -0.407411 1.218535 17 O -0.381265 1.214132 18 O -0.362136 1.032371 19 O -0.327088 1.387514 20 O -0.316824 1.351919 21 O -0.301899 1.013800 22 O -0.201044 1.198819 23 V -0.015117 1.257393 24 V 0.091422 0.895348 25 V 0.107895 1.482295 26 V 0.127171 0.908774 27 V 0.132340 0.882096 28 V 0.146596 0.970783 29 V 0.166294 1.353849 30 V 0.169295 1.339076 31 V 0.196708 1.194805 32 V 0.230459 1.057726 33 V 0.234839 1.409214 34 V 0.251804 1.369608 35 V 0.272250 1.724107 36 V 0.344092 1.425059 37 V 0.452151 2.166091 38 V 0.487733 1.519976 39 V 0.518491 1.877957 40 V 0.535712 1.929938 41 V 0.540849 1.803324 42 V 0.584980 2.115232 43 V 0.594513 2.004260 44 V 0.614551 2.084659 45 V 0.630371 1.840964 46 V 0.636703 2.066435 47 V 0.644591 2.377472 48 V 0.666918 2.213621 49 V 0.686793 2.443373 50 V 0.709659 2.289211 51 V 0.712707 1.998998 52 V 0.768841 2.537078 53 V 0.848847 2.544442 54 V 0.850936 2.696867 55 V 0.861733 2.664452 56 V 0.877870 2.617104 57 V 0.881928 2.688733 58 V 0.911923 2.476313 59 V 0.925317 2.590036 60 V 0.934846 1.939836 61 V 0.938301 2.494010 62 V 0.951109 2.709093 63 V 0.972229 2.597747 64 V 1.070702 2.235154 65 V 1.125963 2.252139 66 V 1.183463 2.301765 67 V 1.213020 2.219602 68 V 1.273990 2.393958 69 V 1.341227 2.414651 70 V 1.468075 2.616366 71 V 1.476295 2.516321 72 V 1.508152 2.647016 73 V 1.516574 2.703438 74 V 1.690952 2.897647 75 V 1.703293 3.039733 76 V 1.820047 2.932564 77 V 1.843279 3.110749 78 V 1.877729 3.078922 79 V 1.893136 3.224100 80 V 1.906503 3.321908 81 V 2.004723 3.210434 82 V 2.006558 3.479968 83 V 2.013107 3.487267 84 V 2.117680 3.597234 85 V 2.148319 3.376505 86 V 2.203029 3.503175 87 V 2.216186 3.576841 88 V 2.231649 3.419992 89 V 2.335581 3.576144 90 V 2.351569 3.684913 91 V 2.442786 3.823131 92 V 2.491195 3.863905 93 V 2.545383 4.212149 94 V 2.592230 3.856960 95 V 2.637849 4.196152 96 V 2.663516 4.634913 97 V 2.690627 4.155817 98 V 2.720729 4.445142 99 V 2.981080 4.835524 100 V 3.220421 5.016750 101 V 4.078524 10.146364 102 V 4.162741 10.185576 103 V 4.175240 10.198835 104 V 4.346841 10.157135 105 V 4.403412 10.282269 106 V 4.667725 10.519855 Total kinetic energy from orbitals= 2.310633771190D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d)|C6H8|RW1515|14-Nov -2017|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity gfprint i ntegral=grid=ultrafine pop=full||Title Card Required||0,1|C,-1.2282890 006,-0.7802975128,-0.0003587634|C,-1.2283542803,0.7801947003,0.0004015 731|C,0.1355853159,1.430345976,-0.000247338|C,1.2797314331,0.733673020 9,-0.0002651151|C,1.279792843,-0.7335660494,0.000231235|C,0.1357050486 ,-1.430334713,0.0002368543|H,-1.7886968959,-1.1529883292,0.8689378156| H,-1.7888330872,1.1528426799,-0.8688674055|H,0.1547145987,2.5188646656 ,-0.0005033856|H,2.2371819692,1.2494891489,-0.0005867115|H,2.237286529 3,-1.2493020904,0.0005210728|H,0.1549254009,-2.5188517989,0.0004748144 |H,-1.7874896174,-1.1522042274,-0.8707822951|H,-1.7875462574,1.1520505 295,0.870852649||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4158793|RM SD=3.699e-009|RMSF=6.568e-005|Dipole=-0.2156121,-0.000009,0.000003|Qua drupole=1.1840028,0.9135653,-2.0975681,0.0000112,-0.0000533,-0.000539| PG=C01 [X(C6H8)]||@ The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 3 minutes 25.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 13:54:29 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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: "H:\Uni 3\Comp\Exercise 2\Hexadiene\B3LY_Optimised_hexadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2282890006,-0.7802975128,-0.0003587634 C,0,-1.2283542803,0.7801947003,0.0004015731 C,0,0.1355853159,1.430345976,-0.000247338 C,0,1.2797314331,0.7336730209,-0.0002651151 C,0,1.279792843,-0.7335660494,0.000231235 C,0,0.1357050486,-1.430334713,0.0002368543 H,0,-1.7886968959,-1.1529883292,0.8689378156 H,0,-1.7888330872,1.1528426799,-0.8688674055 H,0,0.1547145987,2.5188646656,-0.0005033856 H,0,2.2371819692,1.2494891489,-0.0005867115 H,0,2.2372865293,-1.2493020904,0.0005210728 H,0,0.1549254009,-2.5188517989,0.0004748144 H,0,-1.7874896174,-1.1522042274,-0.8707822951 H,0,-1.7875462574,1.1520505295,0.870852649 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5605 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.511 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0994 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0994 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.511 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0994 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0994 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3396 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0887 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4672 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0876 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3396 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0876 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0887 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.4834 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.7913 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.7946 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.3011 calculate D2E/DX2 analytically ! ! A5 A(6,1,13) 108.2973 calculate D2E/DX2 analytically ! ! A6 A(7,1,13) 104.6004 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.4834 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.7915 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 109.7944 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 108.3013 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 108.2971 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 104.6004 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 123.1769 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 116.4926 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 120.3305 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 121.3397 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 120.3496 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 118.3107 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.3397 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 118.3107 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 120.3496 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 123.1769 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 116.4926 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 120.3305 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0789 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 122.8449 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -122.6837 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 122.8444 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -114.3896 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) 0.0818 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -122.6842 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,8) 0.0818 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,14) 114.5532 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -0.0567 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 179.9556 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -123.6097 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 56.4026 calculate D2E/DX2 analytically ! ! D14 D(13,1,6,5) 123.4975 calculate D2E/DX2 analytically ! ! D15 D(13,1,6,12) -56.4902 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.0578 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 179.9546 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) -123.6112 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) 56.4011 calculate D2E/DX2 analytically ! ! D20 D(14,2,3,4) 123.496 calculate D2E/DX2 analytically ! ! D21 D(14,2,3,9) -56.4916 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0057 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,10) -179.9903 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,5) 179.9929 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,10) -0.0031 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 0.0242 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) -179.9804 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) -179.9797 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,11) 0.0157 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) 0.0046 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) 179.9918 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) -179.9907 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) -0.0035 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 -1.228289 -0.780298 -0.000359 2 6 0 -1.228354 0.780195 0.000402 3 6 0 0.135585 1.430346 -0.000247 4 6 0 1.279731 0.733673 -0.000265 5 6 0 1.279793 -0.733566 0.000231 6 6 0 0.135705 -1.430335 0.000237 7 1 0 -1.788697 -1.152988 0.868938 8 1 0 -1.788833 1.152843 -0.868867 9 1 0 0.154715 2.518865 -0.000503 10 1 0 2.237182 1.249489 -0.000587 11 1 0 2.237287 -1.249302 0.000521 12 1 0 0.154925 -2.518852 0.000475 13 1 0 -1.787490 -1.152204 -0.870782 14 1 0 -1.787546 1.152051 0.870853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560492 0.000000 3 C 2.597518 1.510969 0.000000 4 C 2.929552 2.508517 1.339561 0.000000 5 C 2.508517 2.929552 2.447800 1.467239 0.000000 6 C 1.510969 2.597518 2.860681 2.447800 1.339561 7 H 1.099378 2.192153 3.336459 3.705436 3.216550 8 H 2.192156 1.099378 2.129529 3.216560 3.705447 9 H 3.577313 2.221678 1.088687 2.110112 3.441527 10 H 4.016158 3.497167 2.109364 1.087556 2.202068 11 H 3.497167 4.016158 3.405534 2.202068 1.087556 12 H 2.221678 3.577313 3.949245 3.441527 2.110112 13 H 1.099389 2.192204 3.335508 3.704346 3.215920 14 H 2.192201 1.099390 2.129483 3.215910 3.704335 6 7 8 9 10 6 C 0.000000 7 H 2.129527 0.000000 8 H 3.336464 2.887356 0.000000 9 H 3.949245 4.244441 2.529318 0.000000 10 H 3.405534 4.768194 4.119715 2.438849 0.000000 11 H 2.109364 4.119705 4.768205 4.305367 2.498791 12 H 1.088687 2.529324 4.244443 5.037717 4.305367 13 H 2.129486 1.739721 2.305048 4.243382 4.766902 14 H 3.335503 2.305040 1.739721 2.529786 4.119143 11 12 13 14 11 H 0.000000 12 H 2.438849 0.000000 13 H 4.119153 2.529781 0.000000 14 H 4.766891 4.243380 2.888405 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.225516 -0.780247 -0.000360 2 6 0 -1.225517 0.780245 0.000401 3 6 0 0.138449 1.430340 -0.000248 4 6 0 1.282567 0.733621 -0.000266 5 6 0 1.282568 -0.733618 0.000230 6 6 0 0.138452 -1.430340 0.000236 7 1 0 -1.785939 -1.152915 0.868937 8 1 0 -1.785981 1.152916 -0.868868 9 1 0 0.157623 2.518858 -0.000504 10 1 0 2.240038 1.249398 -0.000588 11 1 0 2.240041 -1.249393 0.000520 12 1 0 0.157628 -2.518858 0.000474 13 1 0 -1.784731 -1.152131 -0.870783 14 1 0 -1.784694 1.152124 0.870852 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053067 4.9556098 2.5673410 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.315888966557 -1.474453722992 -0.000679563418 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.315888966557 -1.474453722992 -0.000679563418 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.315888966557 -1.474453722992 -0.000679563418 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.315888966557 -1.474453722992 -0.000679563418 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.315891890682 1.474449194847 0.000757264295 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.315891890682 1.474449194847 0.000757264295 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.315891890682 1.474449194847 0.000757264295 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.315891890682 1.474449194847 0.000757264295 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.261630583697 2.702951782781 -0.000469000054 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.261630583697 2.702951782781 -0.000469000054 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.261630583697 2.702951782781 -0.000469000054 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.261630583697 2.702951782781 -0.000469000054 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 2.423699631116 1.386342390837 -0.000502593964 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 2.423699631116 1.386342390837 -0.000502593964 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 2.423699631116 1.386342390837 -0.000502593964 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 2.423699631116 1.386342390837 -0.000502593964 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 2.423702439420 -1.386337625805 0.000435371848 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 2.423702439420 -1.386337625805 0.000435371848 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 2.423702439420 -1.386337625805 0.000435371848 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 2.423702439420 -1.386337625805 0.000435371848 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 0.261636062167 -2.702951277875 0.000445990784 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 0.261636062167 -2.702951277875 0.000445990784 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 0.261636062167 -2.702951277875 0.000445990784 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 0.261636062167 -2.702951277875 0.000445990784 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -3.374935174199 -2.178694046221 1.642052899112 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -3.374935174199 -2.178694046221 1.642052899112 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -3.375014577529 2.178695076634 -1.641923041070 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -3.375014577529 2.178695076634 -1.641923041070 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 0.297863699700 4.759952518570 -0.000952859770 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 0.297863699700 4.759952518570 -0.000952859770 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 4.233058738667 2.361019712215 -0.001110323047 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 4.233058738667 2.361019712215 -0.001110323047 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 4.233063475145 -2.361011397601 0.000983085866 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 4.233063475145 -2.361011397601 0.000983085866 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 0.297873253973 -4.759951942721 0.000895670277 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 0.297873253973 -4.759951942721 0.000895670277 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -3.372653688013 -2.177212401666 -1.645541658083 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -3.372653688013 -2.177212401666 -1.645541658083 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.372582882705 2.177198030028 1.645671409768 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.372582882705 2.177198030028 1.645671409768 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0782286966 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.02D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 2\Hexadiene\B3LY_Optimised_hexadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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(RB3LYP) = -233.415879319 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.96D+01 7.09D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.01D+01 1.05D+00. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.03D-02 7.83D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 9.71D-05 2.10D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.00D-08 7.38D-05. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 3.86D-11 1.34D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 2.81D-14 2.72D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.74 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18742 -10.18725 -10.18047 -10.18047 -10.17664 Alpha occ. eigenvalues -- -10.17632 -0.82539 -0.73615 -0.73512 -0.61666 Alpha occ. eigenvalues -- -0.58309 -0.49759 -0.46820 -0.44957 -0.41835 Alpha occ. eigenvalues -- -0.40741 -0.38127 -0.36214 -0.32709 -0.31682 Alpha occ. eigenvalues -- -0.30190 -0.20104 Alpha virt. eigenvalues -- -0.01512 0.09142 0.10789 0.12717 0.13234 Alpha virt. eigenvalues -- 0.14660 0.16629 0.16930 0.19671 0.23046 Alpha virt. eigenvalues -- 0.23484 0.25180 0.27225 0.34409 0.45215 Alpha virt. eigenvalues -- 0.48773 0.51849 0.53571 0.54085 0.58498 Alpha virt. eigenvalues -- 0.59451 0.61455 0.63037 0.63670 0.64459 Alpha virt. eigenvalues -- 0.66692 0.68679 0.70966 0.71271 0.76884 Alpha virt. eigenvalues -- 0.84885 0.85094 0.86173 0.87787 0.88193 Alpha virt. eigenvalues -- 0.91192 0.92532 0.93485 0.93830 0.95111 Alpha virt. eigenvalues -- 0.97223 1.07070 1.12596 1.18346 1.21302 Alpha virt. eigenvalues -- 1.27399 1.34123 1.46808 1.47630 1.50815 Alpha virt. eigenvalues -- 1.51657 1.69095 1.70329 1.82005 1.84328 Alpha virt. eigenvalues -- 1.87773 1.89314 1.90650 2.00472 2.00656 Alpha virt. eigenvalues -- 2.01311 2.11768 2.14832 2.20303 2.21619 Alpha virt. eigenvalues -- 2.23165 2.33558 2.35157 2.44279 2.49120 Alpha virt. eigenvalues -- 2.54538 2.59223 2.63785 2.66352 2.69063 Alpha virt. eigenvalues -- 2.72073 2.98108 3.22042 4.07852 4.16274 Alpha virt. eigenvalues -- 4.17524 4.34684 4.40341 4.66772 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18742 -10.18725 -10.18047 -10.18047 -10.17664 1 1 C 1S 0.70199 -0.70224 -0.01260 -0.01217 0.00108 2 2S 0.03519 -0.03601 -0.00098 -0.00076 0.00000 3 2PX 0.00001 0.00000 -0.00015 -0.00020 -0.00004 4 2PY -0.00007 -0.00004 0.00007 -0.00001 0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.01052 0.02091 0.00560 0.00236 -0.00041 7 3PX -0.00068 0.00215 0.00261 0.00130 -0.00025 8 3PY 0.00126 0.00261 0.00082 -0.00020 -0.00007 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00646 0.00622 -0.00015 -0.00014 0.00003 11 4YY -0.00669 0.00601 -0.00006 -0.00005 0.00001 12 4ZZ -0.00634 0.00604 0.00002 0.00002 -0.00005 13 4XY 0.00003 0.00004 0.00017 0.00015 -0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.70198 0.70224 0.01260 -0.01217 0.00108 17 2S 0.03519 0.03601 0.00098 -0.00076 0.00000 18 2PX 0.00001 0.00000 0.00015 -0.00020 -0.00004 19 2PY 0.00007 -0.00004 0.00007 0.00001 -0.00002 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.01052 -0.02091 -0.00560 0.00236 -0.00041 22 3PX -0.00068 -0.00215 -0.00261 0.00130 -0.00025 23 3PY -0.00126 0.00261 0.00082 0.00020 0.00007 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00646 -0.00622 0.00015 -0.00014 0.00003 26 4YY -0.00669 -0.00601 0.00006 -0.00005 0.00001 27 4ZZ -0.00634 -0.00604 -0.00002 0.00002 -0.00005 28 4XY -0.00003 0.00004 0.00017 -0.00015 0.00003 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.01203 0.01236 -0.69830 0.69764 -0.07723 32 2S 0.00038 0.00023 -0.03497 0.03463 -0.00432 33 2PX 0.00015 0.00007 0.00014 -0.00008 -0.00021 34 2PY 0.00016 0.00005 0.00014 -0.00005 0.00021 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00283 0.00695 0.01354 -0.00999 0.00465 37 3PX -0.00183 -0.00188 -0.00004 0.00008 0.00116 38 3PY -0.00117 -0.00346 -0.00341 0.00119 -0.00149 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00040 -0.00040 0.00645 -0.00644 0.00053 41 4YY -0.00021 -0.00025 0.00651 -0.00655 0.00060 42 4ZZ -0.00028 -0.00029 0.00662 -0.00676 0.00061 43 4XY -0.00010 -0.00009 0.00010 -0.00012 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00023 0.00062 -0.07101 0.07686 0.69767 47 2S -0.00011 0.00025 -0.00300 0.00334 0.03464 48 2PX 0.00011 0.00002 -0.00024 0.00026 -0.00008 49 2PY 0.00001 -0.00004 0.00017 -0.00005 0.00008 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00035 -0.00443 -0.00617 0.00247 -0.00808 52 3PX -0.00009 0.00221 0.00359 -0.00148 0.00119 53 3PY 0.00035 0.00207 0.00051 0.00028 -0.00072 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00002 0.00004 0.00085 -0.00090 -0.00658 56 4YY 0.00002 0.00002 0.00087 -0.00092 -0.00687 57 4ZZ -0.00009 0.00006 0.00083 -0.00088 -0.00683 58 4XY -0.00004 -0.00001 -0.00001 0.00006 -0.00006 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00023 -0.00062 0.07101 0.07686 0.69766 62 2S -0.00011 -0.00025 0.00300 0.00334 0.03464 63 2PX 0.00011 -0.00002 0.00024 0.00026 -0.00008 64 2PY -0.00001 -0.00004 0.00017 0.00005 -0.00008 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00035 0.00443 0.00617 0.00247 -0.00808 67 3PX -0.00009 -0.00221 -0.00359 -0.00148 0.00119 68 3PY -0.00035 0.00207 0.00051 -0.00028 0.00072 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00002 -0.00004 -0.00085 -0.00090 -0.00658 71 4YY 0.00002 -0.00002 -0.00087 -0.00092 -0.00687 72 4ZZ -0.00009 -0.00006 -0.00083 -0.00088 -0.00683 73 4XY 0.00004 -0.00001 -0.00001 -0.00006 0.00006 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.01203 -0.01236 0.69832 0.69763 -0.07723 77 2S 0.00038 -0.00023 0.03497 0.03463 -0.00432 78 2PX 0.00015 -0.00007 -0.00014 -0.00008 -0.00021 79 2PY -0.00016 0.00005 0.00014 0.00005 -0.00021 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00283 -0.00695 -0.01354 -0.00999 0.00465 82 3PX -0.00183 0.00188 0.00004 0.00008 0.00116 83 3PY 0.00117 -0.00346 -0.00341 -0.00119 0.00149 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00040 0.00040 -0.00645 -0.00644 0.00053 86 4YY -0.00021 0.00025 -0.00651 -0.00655 0.00060 87 4ZZ -0.00028 0.00029 -0.00662 -0.00676 0.00061 88 4XY 0.00010 -0.00009 0.00010 0.00012 -0.00001 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00008 -0.00028 -0.00019 -0.00008 0.00002 92 2S 0.00194 -0.00205 0.00042 0.00024 -0.00003 93 8 H 1S -0.00008 0.00028 0.00019 -0.00008 0.00002 94 2S 0.00194 0.00205 -0.00042 0.00024 -0.00003 95 9 H 1S -0.00005 0.00002 0.00033 -0.00026 0.00002 96 2S 0.00038 0.00065 -0.00064 0.00123 0.00016 97 10 H 1S -0.00003 -0.00010 -0.00004 -0.00004 -0.00031 98 2S 0.00008 -0.00068 -0.00078 0.00041 0.00120 99 11 H 1S -0.00003 0.00010 0.00004 -0.00004 -0.00031 100 2S 0.00008 0.00068 0.00078 0.00041 0.00120 101 12 H 1S -0.00005 -0.00002 -0.00033 -0.00026 0.00002 102 2S 0.00038 -0.00065 0.00064 0.00123 0.00016 103 13 H 1S -0.00008 -0.00028 -0.00019 -0.00008 0.00002 104 2S 0.00194 -0.00205 0.00043 0.00024 -0.00003 105 14 H 1S -0.00008 0.00028 0.00019 -0.00008 0.00002 106 2S 0.00194 0.00205 -0.00043 0.00024 -0.00003 6 7 8 9 10 O O O O O Eigenvalues -- -10.17632 -0.82539 -0.73615 -0.73512 -0.61666 1 1 C 1S 0.00076 -0.08722 0.06564 -0.11159 -0.10017 2 2S 0.00031 0.16339 -0.12658 0.21646 0.20293 3 2PX -0.00006 0.03540 -0.04269 -0.02613 -0.02253 4 2PY 0.00002 0.01684 0.06509 0.03608 -0.10336 5 2PZ 0.00000 0.00002 0.00000 0.00001 -0.00006 6 3S -0.00385 0.12807 -0.11041 0.18490 0.19287 7 3PX -0.00140 0.00580 -0.00556 -0.01100 -0.01572 8 3PY -0.00092 0.00331 0.01576 0.00573 -0.04172 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 10 4XX 0.00007 0.00198 -0.00601 -0.00559 -0.00088 11 4YY 0.00005 0.00171 0.00686 0.00408 -0.01064 12 4ZZ 0.00007 -0.00324 0.00040 0.00028 0.00531 13 4XY -0.00003 -0.00056 0.00383 0.00152 0.00255 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 16 2 C 1S -0.00076 -0.08722 -0.06565 -0.11159 0.10017 17 2S -0.00031 0.16339 0.12658 0.21645 -0.20293 18 2PX 0.00006 0.03540 0.04269 -0.02613 0.02253 19 2PY 0.00002 -0.01684 0.06509 -0.03608 -0.10336 20 2PZ 0.00000 -0.00002 0.00000 -0.00001 -0.00006 21 3S 0.00385 0.12807 0.11041 0.18490 -0.19287 22 3PX 0.00140 0.00580 0.00556 -0.01100 0.01572 23 3PY -0.00092 -0.00331 0.01576 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0.53301 102 2S 0.34461 103 13 H 1S 0.52889 104 2S 0.32200 105 14 H 1S 0.52889 106 2S 0.32200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051474 0.340491 -0.026124 -0.032058 -0.023988 0.371687 2 C 0.340491 5.051474 0.371688 -0.023988 -0.032058 -0.026124 3 C -0.026124 0.371688 4.899045 0.677132 -0.030216 -0.029682 4 C -0.032058 -0.023988 0.677132 4.826968 0.418838 -0.030216 5 C -0.023988 -0.032058 -0.030216 0.418838 4.826968 0.677132 6 C 0.371687 -0.026124 -0.029682 -0.030216 0.677132 4.899045 7 H 0.366629 -0.030792 0.001564 0.001407 -0.001522 -0.033722 8 H -0.030792 0.366628 -0.033721 -0.001522 0.001407 0.001564 9 H 0.004236 -0.054510 0.359981 -0.036252 0.005726 0.000067 10 H -0.000127 0.006708 -0.051083 0.362070 -0.049076 0.006266 11 H 0.006708 -0.000127 0.006266 -0.049076 0.362070 -0.051083 12 H -0.054510 0.004236 0.000067 0.005726 -0.036252 0.359981 13 H 0.366621 -0.030796 0.001555 0.001412 -0.001543 -0.033742 14 H -0.030797 0.366621 -0.033743 -0.001544 0.001412 0.001555 7 8 9 10 11 12 1 C 0.366629 -0.030792 0.004236 -0.000127 0.006708 -0.054510 2 C -0.030792 0.366628 -0.054510 0.006708 -0.000127 0.004236 3 C 0.001564 -0.033721 0.359981 -0.051083 0.006266 0.000067 4 C 0.001407 -0.001522 -0.036252 0.362070 -0.049076 0.005726 5 C -0.001522 0.001407 0.005726 -0.049076 0.362070 -0.036252 6 C -0.033722 0.001564 0.000067 0.006266 -0.051083 0.359981 7 H 0.597641 0.004587 -0.000126 0.000012 -0.000178 -0.000523 8 H 0.004587 0.597641 -0.000523 -0.000178 0.000012 -0.000126 9 H -0.000126 -0.000523 0.608617 -0.008819 -0.000156 0.000008 10 H 0.000012 -0.000178 -0.008819 0.619947 -0.005896 -0.000156 11 H -0.000178 0.000012 -0.000156 -0.005896 0.619947 -0.008819 12 H -0.000523 -0.000126 0.000008 -0.000156 -0.008819 0.608617 13 H -0.042278 -0.011781 -0.000126 0.000012 -0.000179 -0.000509 14 H -0.011782 -0.042278 -0.000509 -0.000179 0.000012 -0.000126 13 14 1 C 0.366621 -0.030797 2 C -0.030796 0.366621 3 C 0.001555 -0.033743 4 C 0.001412 -0.001544 5 C -0.001543 0.001412 6 C -0.033742 0.001555 7 H -0.042278 -0.011782 8 H -0.011781 -0.042278 9 H -0.000126 -0.000509 10 H 0.000012 -0.000179 11 H -0.000179 0.000012 12 H -0.000509 -0.000126 13 H 0.597651 0.004598 14 H 0.004598 0.597651 Mulliken charges: 1 1 C -0.309450 2 C -0.309450 3 C -0.112728 4 C -0.118899 5 C -0.118899 6 C -0.112728 7 H 0.149083 8 H 0.149083 9 H 0.122386 10 H 0.120501 11 H 0.120501 12 H 0.122386 13 H 0.149106 14 H 0.149107 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011260 2 C -0.011260 3 C 0.009658 4 C 0.001602 5 C 0.001602 6 C 0.009658 APT charges: 1 1 C 0.086319 2 C 0.086319 3 C -0.011285 4 C 0.006833 5 C 0.006833 6 C -0.011285 7 H -0.035710 8 H -0.035710 9 H -0.010294 10 H -0.000126 11 H -0.000126 12 H -0.010294 13 H -0.035737 14 H -0.035737 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014873 2 C 0.014873 3 C -0.021580 4 C 0.006707 5 C 0.006707 6 C -0.021580 Electronic spatial extent (au): = 519.9653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5480 Y= 0.0000 Z= 0.0000 Tot= 0.5480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1310 YY= -34.4948 ZZ= -38.5448 XY= 0.0000 XZ= -0.0001 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5925 YY= 1.2288 ZZ= -2.8213 XY= 0.0000 XZ= -0.0001 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.0795 YYY= 0.0000 ZZZ= 0.0002 XYY= -0.1030 XXY= 0.0000 XXZ= -0.0002 XZZ= -3.7756 YZZ= 0.0000 YYZ= -0.0001 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.6043 YYYY= -307.5752 ZZZZ= -53.1017 XXXY= 0.0000 XXXZ= 0.0021 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= 0.0022 ZZZY= 0.0150 XXYY= -106.5958 XXZZ= -64.2163 YYZZ= -67.0450 XXYZ= -0.0042 YYXZ= 0.0006 ZZXY= 0.0000 N-N= 2.170782286966D+02 E-N=-9.739505496713D+02 KE= 2.310633771813D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187425 15.882116 2 O -10.187253 15.888815 3 O -10.180470 15.880239 4 O -10.180467 15.879034 5 O -10.176635 15.877954 6 O -10.176318 15.885932 7 O -0.825391 1.428377 8 O -0.736149 1.561360 9 O -0.735117 1.467534 10 O -0.616657 1.435269 11 O -0.583091 1.399943 12 O -0.497591 0.935224 13 O -0.468201 1.324059 14 O -0.449573 0.884065 15 O -0.418353 1.384676 16 O -0.407411 1.218535 17 O -0.381265 1.214132 18 O -0.362136 1.032371 19 O -0.327088 1.387514 20 O -0.316824 1.351919 21 O -0.301899 1.013800 22 O -0.201044 1.198819 23 V -0.015116 1.257393 24 V 0.091422 0.895348 25 V 0.107895 1.482294 26 V 0.127171 0.908774 27 V 0.132339 0.882096 28 V 0.146596 0.970783 29 V 0.166294 1.353849 30 V 0.169295 1.339076 31 V 0.196708 1.194805 32 V 0.230459 1.057726 33 V 0.234839 1.409214 34 V 0.251804 1.369608 35 V 0.272250 1.724107 36 V 0.344092 1.425059 37 V 0.452151 2.166090 38 V 0.487733 1.519976 39 V 0.518491 1.877957 40 V 0.535712 1.929938 41 V 0.540849 1.803324 42 V 0.584980 2.115232 43 V 0.594513 2.004260 44 V 0.614551 2.084659 45 V 0.630371 1.840964 46 V 0.636703 2.066435 47 V 0.644591 2.377472 48 V 0.666918 2.213621 49 V 0.686793 2.443373 50 V 0.709659 2.289211 51 V 0.712707 1.998998 52 V 0.768841 2.537078 53 V 0.848847 2.544442 54 V 0.850936 2.696867 55 V 0.861733 2.664452 56 V 0.877870 2.617104 57 V 0.881928 2.688733 58 V 0.911923 2.476314 59 V 0.925317 2.590036 60 V 0.934846 1.939836 61 V 0.938301 2.494010 62 V 0.951109 2.709093 63 V 0.972229 2.597747 64 V 1.070702 2.235154 65 V 1.125963 2.252139 66 V 1.183463 2.301765 67 V 1.213020 2.219602 68 V 1.273990 2.393958 69 V 1.341227 2.414651 70 V 1.468075 2.616366 71 V 1.476295 2.516321 72 V 1.508152 2.647016 73 V 1.516574 2.703438 74 V 1.690952 2.897647 75 V 1.703293 3.039733 76 V 1.820047 2.932564 77 V 1.843279 3.110749 78 V 1.877729 3.078922 79 V 1.893136 3.224100 80 V 1.906503 3.321908 81 V 2.004723 3.210434 82 V 2.006558 3.479968 83 V 2.013107 3.487267 84 V 2.117680 3.597234 85 V 2.148319 3.376505 86 V 2.203029 3.503175 87 V 2.216186 3.576841 88 V 2.231649 3.419992 89 V 2.335581 3.576144 90 V 2.351569 3.684913 91 V 2.442786 3.823131 92 V 2.491195 3.863905 93 V 2.545383 4.212149 94 V 2.592230 3.856960 95 V 2.637849 4.196152 96 V 2.663516 4.634913 97 V 2.690627 4.155817 98 V 2.720729 4.445142 99 V 2.981080 4.835524 100 V 3.220421 5.016750 101 V 4.078524 10.146364 102 V 4.162741 10.185576 103 V 4.175240 10.198835 104 V 4.346841 10.157135 105 V 4.403412 10.282269 106 V 4.667725 10.519855 Total kinetic energy from orbitals= 2.310633771813D+02 Exact polarizability: 69.977 0.000 70.222 -0.001 -0.005 33.032 Approx polarizability: 105.735 0.000 105.372 -0.001 -0.008 48.424 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 --- -153.9789 -9.2144 -3.6828 0.0009 0.0010 0.0011 Low frequencies --- 1.9469 292.3242 479.2349 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4633286 1.0548714 3.8638021 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 -- -153.9780 292.3242 479.2349 Red. masses -- 1.6720 2.3099 2.1419 Frc consts -- 0.0234 0.1163 0.2898 IR Inten -- 0.0000 0.1091 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 -0.04 2 6 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 0.04 3 6 0.00 0.00 0.07 0.00 0.00 0.20 0.00 0.00 0.14 4 6 0.00 0.00 0.07 0.00 0.00 -0.13 0.00 0.00 -0.18 5 6 0.00 0.00 -0.07 0.00 0.00 -0.13 0.00 0.00 0.18 6 6 0.00 0.00 -0.07 0.00 0.00 0.20 0.00 0.00 -0.14 7 1 0.24 0.15 0.36 -0.24 -0.03 -0.22 0.23 -0.01 0.12 8 1 0.24 -0.15 -0.36 0.24 -0.03 -0.22 0.23 0.01 -0.12 9 1 0.00 0.00 0.15 0.00 0.00 0.47 0.00 0.00 -0.06 10 1 0.00 0.00 0.16 0.00 0.00 -0.13 0.00 0.00 -0.56 11 1 0.00 0.00 -0.16 0.00 0.00 -0.13 0.00 0.00 0.56 12 1 0.00 0.00 -0.15 0.00 0.00 0.47 0.00 0.00 0.06 13 1 -0.24 -0.15 0.36 0.24 0.03 -0.22 -0.23 0.01 0.12 14 1 -0.24 0.15 -0.36 -0.24 0.03 -0.22 -0.23 -0.01 -0.12 4 5 6 A A A Frequencies -- 524.4571 584.3322 654.1278 Red. masses -- 5.6839 6.4601 1.0749 Frc consts -- 0.9211 1.2996 0.2710 IR Inten -- 2.8354 0.3285 54.7994 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.23 0.00 0.21 -0.07 0.00 0.00 0.00 0.03 2 6 -0.22 0.23 0.00 0.21 0.07 0.00 0.00 0.00 0.03 3 6 -0.16 -0.05 0.00 0.01 0.38 0.00 0.00 0.00 0.04 4 6 -0.21 -0.20 0.00 -0.23 0.04 0.00 0.00 0.00 0.03 5 6 0.21 -0.20 0.00 -0.23 -0.04 0.00 0.00 0.00 0.03 6 6 0.16 -0.05 0.00 0.01 -0.38 0.00 0.00 0.00 0.04 7 1 0.24 0.15 -0.02 0.09 0.08 -0.01 -0.19 -0.07 -0.13 8 1 -0.24 0.15 -0.02 0.09 -0.08 0.01 0.19 -0.07 -0.13 9 1 0.17 -0.06 0.00 0.07 0.38 0.00 0.00 0.00 -0.46 10 1 -0.30 -0.04 0.00 -0.07 -0.26 0.00 0.00 0.00 -0.41 11 1 0.30 -0.04 0.00 -0.07 0.26 0.00 0.00 0.00 -0.41 12 1 -0.17 -0.06 0.00 0.07 -0.38 0.00 0.00 0.00 -0.46 13 1 0.24 0.15 0.02 0.09 0.08 0.01 0.19 0.07 -0.13 14 1 -0.24 0.15 0.02 0.09 -0.08 -0.01 -0.19 0.07 -0.13 7 8 9 A A A Frequencies -- 785.4370 830.8494 840.8103 Red. masses -- 1.4792 4.2849 1.3530 Frc consts -- 0.5377 1.7427 0.5636 IR Inten -- 0.0000 0.8575 4.6783 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.24 0.21 0.00 0.00 0.00 0.09 2 6 0.00 0.00 0.04 0.24 -0.21 0.00 0.00 0.00 0.09 3 6 0.00 0.00 0.02 -0.12 -0.15 0.00 0.00 0.00 -0.08 4 6 0.00 0.00 0.14 -0.11 -0.02 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 -0.14 -0.11 0.02 0.00 0.00 0.00 -0.01 6 6 0.00 0.00 -0.02 -0.12 0.15 0.00 0.00 0.00 -0.08 7 1 0.11 0.00 0.03 0.20 0.22 -0.02 -0.22 -0.34 -0.19 8 1 0.11 0.00 -0.03 0.20 -0.22 0.02 0.22 -0.34 -0.19 9 1 0.00 0.00 -0.62 -0.35 -0.15 0.00 0.00 0.00 0.14 10 1 0.00 0.00 -0.27 -0.16 0.04 0.00 0.00 0.00 0.26 11 1 0.00 0.00 0.27 -0.16 -0.04 0.00 0.00 0.00 0.26 12 1 0.00 0.00 0.62 -0.35 0.15 0.00 0.00 0.00 0.14 13 1 -0.11 0.00 0.03 0.20 0.22 0.02 0.22 0.34 -0.19 14 1 -0.11 0.00 -0.03 0.20 -0.22 -0.02 -0.22 0.34 -0.19 10 11 12 A A A Frequencies -- 920.7749 964.8270 972.5546 Red. masses -- 2.2472 2.9146 6.0921 Frc consts -- 1.1226 1.5985 3.3950 IR Inten -- 10.7504 0.7044 4.4380 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.05 0.00 -0.03 0.10 0.00 0.25 0.10 0.00 2 6 -0.14 -0.05 0.00 -0.03 -0.10 0.00 -0.25 0.10 0.00 3 6 0.09 0.15 0.00 -0.05 0.11 0.00 0.02 -0.25 0.00 4 6 0.04 -0.04 0.00 0.12 0.22 0.00 0.28 0.15 0.00 5 6 -0.04 -0.04 0.00 0.12 -0.22 0.00 -0.28 0.15 0.00 6 6 -0.09 0.15 0.00 -0.05 -0.11 0.00 -0.02 -0.25 0.00 7 1 0.26 -0.27 -0.01 -0.08 0.14 -0.01 0.19 0.11 -0.03 8 1 -0.26 -0.27 -0.01 -0.08 -0.14 0.01 -0.19 0.11 -0.03 9 1 0.24 0.15 0.00 -0.45 0.12 0.00 -0.09 -0.24 0.00 10 1 0.16 -0.25 0.00 0.05 0.37 0.00 0.31 0.08 0.00 11 1 -0.16 -0.25 0.00 0.05 -0.37 0.00 -0.31 0.08 0.00 12 1 -0.24 0.15 0.00 -0.45 -0.12 0.00 0.09 -0.24 0.00 13 1 0.25 -0.27 0.01 -0.07 0.14 0.01 0.19 0.10 0.03 14 1 -0.25 -0.27 0.01 -0.07 -0.14 -0.01 -0.19 0.10 0.03 13 14 15 A A A Frequencies -- 982.6448 996.7768 1041.0878 Red. masses -- 1.2389 1.2148 1.9502 Frc consts -- 0.7048 0.7111 1.2454 IR Inten -- 0.3832 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.17 2 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.17 3 6 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 0.12 4 6 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 -0.02 5 6 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.02 6 6 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 -0.12 7 1 0.02 -0.03 -0.01 0.07 0.00 0.02 -0.40 -0.10 -0.14 8 1 -0.02 -0.03 -0.01 0.07 0.00 -0.02 -0.40 0.10 0.14 9 1 0.00 0.00 0.46 0.00 0.00 -0.40 0.00 0.00 -0.25 10 1 0.00 0.00 -0.52 0.00 0.00 0.57 0.00 0.00 -0.09 11 1 0.00 0.00 -0.52 0.00 0.00 -0.57 0.00 0.00 0.09 12 1 0.00 0.00 0.46 0.00 0.00 0.40 0.00 0.00 0.25 13 1 -0.02 0.03 -0.01 -0.07 0.00 0.02 0.40 0.10 -0.14 14 1 0.02 0.03 -0.01 -0.07 0.00 -0.02 0.40 -0.10 0.14 16 17 18 A A A Frequencies -- 1096.3617 1205.5628 1221.3281 Red. masses -- 1.9662 1.0178 1.0919 Frc consts -- 1.3924 0.8715 0.9596 IR Inten -- 2.1154 0.5563 0.0523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.16 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 2 6 -0.07 -0.16 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 3 6 0.06 0.05 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 4 6 0.01 -0.07 0.00 -0.01 0.01 0.00 -0.01 0.03 0.00 5 6 0.01 0.07 0.00 -0.01 -0.01 0.00 0.01 0.03 0.00 6 6 0.06 -0.05 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 7 1 -0.16 0.29 -0.01 -0.11 0.19 0.00 0.02 -0.07 0.00 8 1 -0.16 -0.29 0.01 -0.11 -0.19 0.00 -0.02 -0.07 0.00 9 1 0.12 0.05 0.00 0.45 -0.01 0.00 0.54 -0.05 0.00 10 1 0.20 -0.42 0.00 -0.22 0.39 0.00 -0.21 0.38 0.00 11 1 0.20 0.42 0.00 -0.22 -0.39 0.00 0.21 0.38 0.00 12 1 0.12 -0.05 0.00 0.45 0.01 0.00 -0.54 -0.05 0.00 13 1 -0.16 0.29 0.01 -0.11 0.19 0.00 0.02 -0.07 0.00 14 1 -0.16 -0.29 -0.01 -0.11 -0.19 0.00 -0.02 -0.07 0.00 19 20 21 A A A Frequencies -- 1240.1079 1301.4894 1368.6995 Red. masses -- 1.1084 1.0806 1.6409 Frc consts -- 1.0043 1.0784 1.8112 IR Inten -- 2.3409 0.0000 0.0248 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.05 -0.06 0.13 0.00 2 6 0.00 0.00 0.04 0.00 0.00 -0.05 -0.06 -0.13 0.00 3 6 0.00 0.00 -0.05 0.00 0.00 -0.03 0.06 0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 6 6 0.00 0.00 -0.05 0.00 0.00 0.03 0.06 -0.04 0.00 7 1 -0.31 0.38 0.00 0.19 -0.46 -0.02 0.28 -0.34 0.02 8 1 0.31 0.38 0.00 0.19 0.46 0.02 0.28 0.34 -0.02 9 1 0.00 0.00 0.07 0.00 0.00 0.02 0.15 0.04 0.00 10 1 0.00 0.00 0.07 0.00 0.00 0.03 -0.14 0.18 0.00 11 1 0.00 0.00 0.07 0.00 0.00 -0.03 -0.14 -0.18 0.00 12 1 0.00 0.00 0.07 0.00 0.00 -0.02 0.15 -0.04 0.00 13 1 0.31 -0.38 0.00 -0.18 0.46 -0.02 0.28 -0.35 -0.02 14 1 -0.31 -0.38 0.00 -0.18 -0.46 0.02 0.28 0.35 0.01 22 23 24 A A A Frequencies -- 1377.9598 1416.8683 1462.7628 Red. masses -- 1.3116 1.5855 1.6536 Frc consts -- 1.4673 1.8754 2.0846 IR Inten -- 1.1760 0.9143 0.0380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.00 -0.10 0.05 0.00 -0.01 -0.01 0.00 2 6 0.06 0.08 0.00 0.10 0.05 0.00 -0.01 0.01 0.00 3 6 0.04 -0.01 0.00 -0.09 -0.04 0.00 0.09 0.04 0.00 4 6 0.03 -0.04 0.00 -0.01 0.06 0.00 0.00 -0.14 0.00 5 6 -0.03 -0.04 0.00 0.01 0.06 0.00 0.00 0.14 0.00 6 6 -0.04 -0.01 0.00 0.09 -0.04 0.00 0.09 -0.04 0.00 7 1 0.21 -0.31 0.01 0.16 -0.21 0.05 -0.10 0.05 -0.02 8 1 -0.21 -0.31 0.01 -0.16 -0.21 0.05 -0.10 -0.05 0.02 9 1 -0.34 -0.01 0.00 0.31 -0.05 0.00 -0.50 0.04 0.00 10 1 -0.14 0.26 0.00 0.24 -0.41 0.00 -0.27 0.35 0.00 11 1 0.14 0.26 0.00 -0.24 -0.41 0.00 -0.27 -0.35 0.00 12 1 0.34 -0.01 0.00 -0.31 -0.05 0.00 -0.50 -0.04 0.00 13 1 0.21 -0.31 -0.01 0.16 -0.21 -0.05 -0.10 0.05 0.02 14 1 -0.21 -0.31 -0.01 -0.16 -0.21 -0.05 -0.10 -0.05 -0.02 25 26 27 A A A Frequencies -- 1503.6594 1526.5723 1687.7407 Red. masses -- 1.0786 1.0980 6.7148 Frc consts -- 1.4369 1.5076 11.2692 IR Inten -- 0.4699 4.2474 4.1546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 -0.05 -0.04 0.00 -0.02 -0.03 0.00 2 6 0.03 -0.04 0.00 -0.05 0.04 0.00 -0.02 0.03 0.00 3 6 0.00 0.01 0.00 0.01 -0.01 0.00 0.32 -0.16 0.00 4 6 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.24 0.26 0.00 5 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.24 -0.26 0.00 6 6 0.00 0.01 0.00 0.01 0.01 0.00 0.32 0.16 0.00 7 1 0.30 0.24 0.31 0.30 0.24 0.32 -0.22 0.09 -0.08 8 1 -0.30 0.24 0.31 0.30 -0.24 -0.32 -0.22 -0.09 0.08 9 1 0.00 0.01 0.00 -0.05 0.00 0.00 -0.24 -0.18 0.00 10 1 -0.02 0.05 0.00 -0.01 0.01 0.00 -0.06 -0.15 0.00 11 1 0.02 0.05 0.00 -0.01 -0.01 0.00 -0.06 0.15 0.00 12 1 0.00 0.01 0.00 -0.05 0.00 0.00 -0.24 0.18 0.00 13 1 0.31 0.24 -0.31 0.30 0.24 -0.32 -0.22 0.09 0.08 14 1 -0.31 0.24 -0.31 0.30 -0.24 0.32 -0.22 -0.09 -0.08 28 29 30 A A A Frequencies -- 1743.7270 3011.9293 3023.1894 Red. masses -- 5.4744 1.0606 1.1033 Frc consts -- 9.8071 5.6685 5.9412 IR Inten -- 1.1682 30.9185 0.0169 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.04 0.03 0.00 0.00 0.00 -0.07 2 6 -0.04 0.00 0.00 -0.04 0.03 0.00 0.00 0.00 0.07 3 6 0.29 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.29 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.12 0.01 0.06 -0.24 -0.16 0.41 -0.25 -0.16 0.38 8 1 -0.12 0.01 0.06 0.24 -0.16 0.41 -0.25 0.16 -0.38 9 1 -0.26 -0.16 0.00 0.00 0.02 0.00 0.00 0.00 0.00 10 1 0.00 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.26 -0.16 0.00 0.00 0.02 0.00 0.00 0.00 0.00 13 1 0.12 0.01 -0.06 -0.24 -0.16 -0.41 0.26 0.17 0.40 14 1 -0.12 0.01 -0.06 0.24 -0.16 -0.41 0.26 -0.17 -0.40 31 32 33 A A A Frequencies -- 3027.7336 3049.7422 3161.2449 Red. masses -- 1.0608 1.1017 1.0838 Frc consts -- 5.7294 6.0371 6.3813 IR Inten -- 52.5920 52.9429 6.1132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 2 6 -0.04 0.03 0.00 0.00 0.00 0.07 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 7 1 0.25 0.16 -0.41 0.26 0.17 -0.39 0.01 0.00 -0.01 8 1 0.25 -0.16 0.41 -0.26 0.17 -0.39 -0.01 0.00 -0.01 9 1 0.00 0.03 0.00 0.00 0.00 0.00 0.01 0.56 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 -0.21 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.38 -0.21 0.00 12 1 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.56 0.00 13 1 0.24 0.15 0.40 -0.26 -0.16 -0.39 0.01 0.00 0.01 14 1 0.24 -0.15 -0.40 0.26 -0.16 -0.39 -0.01 0.00 0.01 34 35 36 A A A Frequencies -- 3165.5184 3183.0315 3195.6110 Red. masses -- 1.0860 1.0955 1.0977 Frc consts -- 6.4118 6.5398 6.6042 IR Inten -- 3.2745 58.7238 27.9330 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 4 6 0.02 0.01 0.00 -0.05 -0.02 0.00 -0.05 -0.03 0.00 5 6 0.02 -0.01 0.00 0.05 -0.02 0.00 -0.05 0.03 0.00 6 6 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 7 1 -0.01 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 8 1 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 9 1 0.01 0.64 0.00 0.01 0.43 0.00 0.00 0.29 0.00 10 1 -0.26 -0.14 0.00 0.49 0.26 0.00 0.56 0.31 0.00 11 1 -0.26 0.14 0.00 -0.49 0.26 0.00 0.56 -0.31 0.00 12 1 0.01 -0.64 0.00 -0.01 0.43 0.00 0.00 -0.29 0.00 13 1 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 14 1 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 ------------------- - 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 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 360.56556 364.18146 702.96124 X 1.00000 0.00000 0.00002 Y 0.00000 1.00000 0.00007 Z -0.00002 -0.00007 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24022 0.23783 0.12321 Rotational constants (GHZ): 5.00531 4.95561 2.56734 1 imaginary frequencies ignored. Zero-point vibrational energy 322041.2 (Joules/Mol) 76.96969 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 420.59 689.51 754.58 840.72 941.14 (Kelvin) 1130.07 1195.41 1209.74 1324.79 1388.17 1399.29 1413.80 1434.14 1497.89 1577.42 1734.53 1757.22 1784.24 1872.55 1969.25 1982.57 2038.55 2104.59 2163.43 2196.39 2428.28 2508.83 4333.49 4349.69 4356.23 4387.89 4548.32 4554.47 4579.67 4597.77 Zero-point correction= 0.122659 (Hartree/Particle) Thermal correction to Energy= 0.127255 Thermal correction to Enthalpy= 0.128200 Thermal correction to Gibbs Free Energy= 0.094847 Sum of electronic and zero-point Energies= -233.293220 Sum of electronic and thermal Energies= -233.288624 Sum of electronic and thermal Enthalpies= -233.287680 Sum of electronic and thermal Free Energies= -233.321033 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.854 18.031 70.197 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 26.026 Vibrational 78.077 12.069 5.116 Vibration 1 0.688 1.688 1.460 Vibration 2 0.836 1.296 0.712 Vibration 3 0.879 1.196 0.600 Vibration 4 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.236403D-43 -43.626347 -100.453376 Total V=0 0.620522D+13 12.792757 29.456412 Vib (Bot) 0.771952D-56 -56.112410 -129.203599 Vib (Bot) 1 0.653351D+00 -0.184853 -0.425641 Vib (Bot) 2 0.349216D+00 -0.456906 -1.052066 Vib (Bot) 3 0.306514D+00 -0.513550 -1.182493 Vib (Bot) 4 0.259648D+00 -0.585616 -1.348430 Vib (V=0) 0.202626D+01 0.306694 0.706190 Vib (V=0) 1 0.132272D+01 0.121468 0.279690 Vib (V=0) 2 0.110988D+01 0.045275 0.104250 Vib (V=0) 3 0.108647D+01 0.036019 0.082937 Vib (V=0) 4 0.106340D+01 0.026696 0.061469 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.108758D+06 5.036463 11.596885 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109696 -0.000138824 -0.000000640 2 6 0.000109668 0.000138814 0.000001011 3 6 -0.000134046 -0.000005231 -0.000002569 4 6 0.000093770 -0.000170970 0.000002737 5 6 0.000093775 0.000170997 -0.000002985 6 6 -0.000134100 0.000005216 0.000002522 7 1 -0.000027223 -0.000010455 0.000000384 8 1 -0.000027132 0.000010308 -0.000000576 9 1 0.000001622 0.000012226 -0.000001975 10 1 -0.000021350 0.000033551 -0.000000835 11 1 -0.000021344 -0.000033548 0.000000779 12 1 0.000001620 -0.000012229 0.000002339 13 1 -0.000022431 -0.000010026 -0.000006829 14 1 -0.000022523 0.000010170 0.000006636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170997 RMS 0.000065678 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115840 RMS 0.000028485 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 --- -0.00144 0.00705 0.01137 0.01738 0.01761 Eigenvalues --- 0.02549 0.02568 0.03734 0.04164 0.04389 Eigenvalues --- 0.04827 0.08264 0.08491 0.10460 0.11168 Eigenvalues --- 0.11297 0.11333 0.12589 0.12593 0.17645 Eigenvalues --- 0.17840 0.20989 0.25843 0.26938 0.29183 Eigenvalues --- 0.31796 0.32277 0.33142 0.33494 0.33786 Eigenvalues --- 0.35578 0.35579 0.35899 0.35902 0.58134 Eigenvalues --- 0.58807 Eigenvalue 1 is -1.44D-03 should be greater than 0.000000 Eigenvector: D9 D8 D6 D5 D7 1 0.26686 0.26684 0.26684 0.26682 0.26419 D3 D2 D4 D1 D10 1 0.26419 0.26417 0.26417 0.26152 -0.18979 Angle between quadratic step and forces= 75.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00063087 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94890 0.00012 0.00000 0.00053 0.00053 2.94943 R2 2.85532 -0.00007 0.00000 -0.00035 -0.00035 2.85497 R3 2.07752 0.00002 0.00000 0.00005 0.00005 2.07757 R4 2.07754 0.00002 0.00000 0.00009 0.00009 2.07763 R5 2.85532 -0.00007 0.00000 -0.00035 -0.00035 2.85497 R6 2.07752 0.00002 0.00000 0.00005 0.00005 2.07757 R7 2.07755 0.00002 0.00000 0.00009 0.00009 2.07763 R8 2.53140 0.00009 0.00000 0.00020 0.00020 2.53161 R9 2.05732 0.00001 0.00000 0.00004 0.00004 2.05736 R10 2.77268 -0.00009 0.00000 -0.00036 -0.00036 2.77232 R11 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05517 R12 2.53140 0.00009 0.00000 0.00020 0.00020 2.53161 R13 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05517 R14 2.05732 0.00001 0.00000 0.00004 0.00004 2.05736 A1 2.01557 -0.00001 0.00000 -0.00008 -0.00008 2.01548 A2 1.91622 0.00000 0.00000 -0.00009 -0.00009 1.91613 A3 1.91628 0.00000 0.00000 -0.00002 -0.00002 1.91626 A4 1.89021 0.00001 0.00000 0.00022 0.00022 1.89044 A5 1.89014 0.00001 0.00000 0.00017 0.00017 1.89031 A6 1.82562 -0.00001 0.00000 -0.00021 -0.00021 1.82541 A7 2.01557 -0.00001 0.00000 -0.00008 -0.00008 2.01548 A8 1.91622 0.00000 0.00000 -0.00010 -0.00010 1.91613 A9 1.91627 0.00000 0.00000 -0.00001 -0.00001 1.91626 A10 1.89021 0.00001 0.00000 0.00022 0.00022 1.89044 A11 1.89014 0.00001 0.00000 0.00017 0.00017 1.89031 A12 1.82562 -0.00001 0.00000 -0.00021 -0.00021 1.82541 A13 2.14984 0.00001 0.00000 0.00010 0.00010 2.14994 A14 2.03318 -0.00001 0.00000 0.00005 0.00005 2.03323 A15 2.10016 -0.00001 0.00000 -0.00014 -0.00014 2.10002 A16 2.11778 0.00000 0.00000 -0.00001 -0.00001 2.11777 A17 2.10050 -0.00004 0.00000 -0.00041 -0.00041 2.10009 A18 2.06491 0.00004 0.00000 0.00042 0.00042 2.06533 A19 2.11778 0.00000 0.00000 -0.00001 -0.00001 2.11777 A20 2.06491 0.00004 0.00000 0.00042 0.00042 2.06533 A21 2.10050 -0.00004 0.00000 -0.00041 -0.00041 2.10009 A22 2.14984 0.00001 0.00000 0.00010 0.00010 2.14994 A23 2.03318 -0.00001 0.00000 0.00005 0.00005 2.03323 A24 2.10016 -0.00001 0.00000 -0.00014 -0.00014 2.10002 D1 0.00138 0.00000 0.00000 0.00139 0.00139 0.00277 D2 2.14405 0.00001 0.00000 0.00155 0.00155 2.14560 D3 -2.14123 0.00000 0.00000 0.00124 0.00124 -2.14000 D4 2.14404 0.00001 0.00000 0.00156 0.00156 2.14560 D5 -1.99647 0.00001 0.00000 0.00171 0.00171 -1.99476 D6 0.00143 0.00000 0.00000 0.00140 0.00140 0.00283 D7 -2.14124 0.00000 0.00000 0.00125 0.00125 -2.14000 D8 0.00143 0.00000 0.00000 0.00140 0.00140 0.00283 D9 1.99933 -0.00001 0.00000 0.00109 0.00109 2.00042 D10 -0.00099 0.00000 0.00000 -0.00102 -0.00102 -0.00201 D11 3.14082 0.00000 0.00000 -0.00083 -0.00083 3.13998 D12 -2.15740 0.00000 0.00000 -0.00102 -0.00102 -2.15841 D13 0.98441 0.00000 0.00000 -0.00083 -0.00083 0.98358 D14 2.15544 0.00000 0.00000 -0.00097 -0.00097 2.15447 D15 -0.98594 0.00000 0.00000 -0.00078 -0.00078 -0.98672 D16 -0.00101 0.00000 0.00000 -0.00100 -0.00100 -0.00201 D17 3.14080 0.00000 0.00000 -0.00082 -0.00082 3.13998 D18 -2.15742 0.00000 0.00000 -0.00099 -0.00099 -2.15841 D19 0.98439 0.00000 0.00000 -0.00080 -0.00080 0.98358 D20 2.15541 0.00000 0.00000 -0.00094 -0.00094 2.15447 D21 -0.98597 0.00000 0.00000 -0.00076 -0.00076 -0.98672 D22 0.00010 0.00000 0.00000 0.00008 0.00008 0.00018 D23 -3.14142 0.00000 0.00000 0.00014 0.00014 -3.14129 D24 3.14147 0.00000 0.00000 -0.00011 -0.00011 3.14135 D25 -0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00011 D26 0.00042 0.00000 0.00000 0.00043 0.00043 0.00086 D27 -3.14125 0.00000 0.00000 0.00039 0.00039 -3.14086 D28 -3.14124 0.00000 0.00000 0.00038 0.00038 -3.14086 D29 0.00027 0.00000 0.00000 0.00033 0.00033 0.00061 D30 0.00008 0.00000 0.00000 0.00010 0.00010 0.00018 D31 3.14145 0.00000 0.00000 -0.00010 -0.00010 3.14135 D32 -3.14143 0.00000 0.00000 0.00014 0.00014 -3.14129 D33 -0.00006 0.00000 0.00000 -0.00005 -0.00005 -0.00011 Item Value Threshold Converged? 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