Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10828. 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=\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\cyclohexadiene opt+freq b3lyp_631gd.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 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; 1/14=-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; 1/14=-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 -1.28399 0.7302 -0.00069 H -2.25436 1.22189 -0.00177 C -0.13436 1.42099 -0.00023 H -0.11806 2.50966 -0.00058 C 1.21746 0.77222 0.00128 H 1.78011 1.13501 0.88744 H 1.78357 1.13774 -0.8816 C 1.21832 -0.7708 -0.00139 H 1.78572 -1.13594 0.88083 H 1.781 -1.13293 -0.88797 C -0.13264 -1.42109 0.00065 H -0.11525 -2.50979 0.00164 C -1.2831 -0.7317 0.00051 H -2.25287 -1.22456 0.0013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 estimate D2E/DX2 ! ! R2 R(1,3) 1.3412 estimate D2E/DX2 ! ! R3 R(1,13) 1.4619 estimate D2E/DX2 ! ! R4 R(3,4) 1.0888 estimate D2E/DX2 ! ! R5 R(3,5) 1.4994 estimate D2E/DX2 ! ! R6 R(5,6) 1.1106 estimate D2E/DX2 ! ! R7 R(5,7) 1.1106 estimate D2E/DX2 ! ! R8 R(5,8) 1.543 estimate D2E/DX2 ! ! R9 R(8,9) 1.1107 estimate D2E/DX2 ! ! R10 R(8,10) 1.1107 estimate D2E/DX2 ! ! R11 R(8,11) 1.4993 estimate D2E/DX2 ! ! R12 R(11,12) 1.0888 estimate D2E/DX2 ! ! R13 R(11,13) 1.3412 estimate D2E/DX2 ! ! R14 R(13,14) 1.0878 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.128 estimate D2E/DX2 ! ! A2 A(2,1,13) 116.9062 estimate D2E/DX2 ! ! A3 A(3,1,13) 120.9658 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.8586 estimate D2E/DX2 ! ! A5 A(1,3,5) 123.3621 estimate D2E/DX2 ! ! A6 A(4,3,5) 114.7793 estimate D2E/DX2 ! ! A7 A(3,5,6) 108.4332 estimate D2E/DX2 ! ! A8 A(3,5,7) 108.4417 estimate D2E/DX2 ! ! A9 A(3,5,8) 115.6691 estimate D2E/DX2 ! ! A10 A(6,5,7) 105.5772 estimate D2E/DX2 ! ! A11 A(6,5,8) 109.1321 estimate D2E/DX2 ! ! A12 A(7,5,8) 109.1137 estimate D2E/DX2 ! ! A13 A(5,8,9) 109.1277 estimate D2E/DX2 ! ! A14 A(5,8,10) 109.1282 estimate D2E/DX2 ! ! A15 A(5,8,11) 115.6718 estimate D2E/DX2 ! ! A16 A(9,8,10) 105.5475 estimate D2E/DX2 ! ! A17 A(9,8,11) 108.4596 estimate D2E/DX2 ! ! A18 A(10,8,11) 108.429 estimate D2E/DX2 ! ! A19 A(8,11,12) 114.7888 estimate D2E/DX2 ! ! A20 A(8,11,13) 123.3648 estimate D2E/DX2 ! ! A21 A(12,11,13) 121.8463 estimate D2E/DX2 ! ! A22 A(1,13,11) 120.9659 estimate D2E/DX2 ! ! A23 A(1,13,14) 116.906 estimate D2E/DX2 ! ! A24 A(11,13,14) 122.1281 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0199 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.9987 estimate D2E/DX2 ! ! D3 D(13,1,3,4) -179.9677 estimate D2E/DX2 ! ! D4 D(13,1,3,5) 0.0111 estimate D2E/DX2 ! ! D5 D(2,1,13,11) 179.9392 estimate D2E/DX2 ! ! D6 D(2,1,13,14) -0.0625 estimate D2E/DX2 ! ! D7 D(3,1,13,11) -0.0726 estimate D2E/DX2 ! ! D8 D(3,1,13,14) 179.9257 estimate D2E/DX2 ! ! D9 D(1,3,5,6) -122.7699 estimate D2E/DX2 ! ! D10 D(1,3,5,7) 123.055 estimate D2E/DX2 ! ! D11 D(1,3,5,8) 0.1513 estimate D2E/DX2 ! ! D12 D(4,3,5,6) 57.2103 estimate D2E/DX2 ! ! D13 D(4,3,5,7) -56.9648 estimate D2E/DX2 ! ! D14 D(4,3,5,8) -179.8684 estimate D2E/DX2 ! ! D15 D(3,5,8,9) -122.83 estimate D2E/DX2 ! ! D16 D(3,5,8,10) 122.2996 estimate D2E/DX2 ! ! D17 D(3,5,8,11) -0.2452 estimate D2E/DX2 ! ! D18 D(6,5,8,9) -0.2784 estimate D2E/DX2 ! ! D19 D(6,5,8,10) -115.1489 estimate D2E/DX2 ! ! D20 D(6,5,8,11) 122.3064 estimate D2E/DX2 ! ! D21 D(7,5,8,9) 114.6219 estimate D2E/DX2 ! ! D22 D(7,5,8,10) -0.2485 estimate D2E/DX2 ! ! D23 D(7,5,8,11) -122.7933 estimate D2E/DX2 ! ! D24 D(5,8,11,12) -179.8313 estimate D2E/DX2 ! ! D25 D(5,8,11,13) 0.2057 estimate D2E/DX2 ! ! D26 D(9,8,11,12) -56.8932 estimate D2E/DX2 ! ! D27 D(9,8,11,13) 123.1438 estimate D2E/DX2 ! ! D28 D(10,8,11,12) 57.254 estimate D2E/DX2 ! ! D29 D(10,8,11,13) -122.709 estimate D2E/DX2 ! ! D30 D(8,11,13,1) -0.046 estimate D2E/DX2 ! ! D31 D(8,11,13,14) 179.9558 estimate D2E/DX2 ! ! D32 D(12,11,13,1) 179.9936 estimate D2E/DX2 ! ! D33 D(12,11,13,14) -0.0047 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 -1.283989 0.730204 -0.000692 2 1 0 -2.254362 1.221893 -0.001766 3 6 0 -0.134363 1.420986 -0.000226 4 1 0 -0.118060 2.509655 -0.000582 5 6 0 1.217460 0.772220 0.001275 6 1 0 1.780112 1.135008 0.887441 7 1 0 1.783567 1.137738 -0.881595 8 6 0 1.218323 -0.770799 -0.001391 9 1 0 1.785715 -1.135943 0.880829 10 1 0 1.780999 -1.132926 -0.887966 11 6 0 -0.132637 -1.421089 0.000646 12 1 0 -0.115245 -2.509785 0.001636 13 6 0 -1.283102 -0.731701 0.000506 14 1 0 -2.252871 -1.224561 0.001297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087834 0.000000 3 C 1.341201 2.129328 0.000000 4 H 2.127401 2.494417 1.088791 0.000000 5 C 2.501803 3.500823 1.499442 2.191414 0.000000 6 H 3.215799 4.132217 2.129542 2.506251 1.110623 7 H 3.217448 4.133528 2.129670 2.504900 1.110648 8 C 2.917975 4.003794 2.575594 3.542217 1.543022 9 H 3.699009 4.760314 3.316752 4.206142 2.176606 10 H 3.694951 4.755488 3.313482 4.202651 2.176673 11 C 2.440015 3.389259 2.842076 3.930771 2.575532 12 H 3.444343 4.301308 3.930818 5.019441 3.542268 13 C 1.461906 2.181715 2.440013 3.444374 2.917977 14 H 2.181706 2.446456 3.389247 4.301371 4.003790 6 7 8 9 10 6 H 0.000000 7 H 1.769041 0.000000 8 C 2.176633 2.176413 0.000000 9 H 2.270968 2.876764 1.110665 0.000000 10 H 2.880208 2.270674 1.110745 1.768804 0.000000 11 C 3.313404 3.316290 1.499325 2.129813 2.129477 12 H 4.202564 4.205949 2.191457 2.504810 2.506566 13 C 3.695204 3.698292 2.501731 3.218077 3.215444 14 H 4.755814 4.759494 3.500728 4.134200 4.131742 11 12 13 14 11 C 0.000000 12 H 1.088835 0.000000 13 C 1.341203 2.127316 0.000000 14 H 2.129323 2.494243 1.087825 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 -1.283991 -0.730201 0.000692 2 1 0 -2.254365 -1.221888 0.001766 3 6 0 -0.134366 -1.420986 0.000226 4 1 0 -0.118065 -2.509655 0.000582 5 6 0 1.217458 -0.772222 -0.001275 6 1 0 1.780110 -1.135011 -0.887441 7 1 0 1.783565 -1.137741 0.881595 8 6 0 1.218324 0.770797 0.001391 9 1 0 1.785717 1.135940 -0.880829 10 1 0 1.781001 1.132923 0.887966 11 6 0 -0.132634 1.421089 -0.000646 12 1 0 -0.115240 2.509785 -0.001636 13 6 0 -1.283101 0.731704 -0.000506 14 1 0 -2.252869 1.224566 -0.001297 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0722863 4.9681510 2.5909989 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.426390642193 -1.379880488735 0.001307776381 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 -2.426390642193 -1.379880488735 0.001307776381 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 -2.426390642193 -1.379880488735 0.001307776381 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.426390642193 -1.379880488735 0.001307776381 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -4.260131726779 -2.309034355002 0.003337342247 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -4.260131726779 -2.309034355002 0.003337342247 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -0.253914971117 -2.685273653495 0.000427164003 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 8 SP 3 bf 19 - 22 -0.253914971117 -2.685273653495 0.000427164003 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 9 SP 1 bf 23 - 26 -0.253914971117 -2.685273653495 0.000427164003 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -0.253914971117 -2.685273653495 0.000427164003 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -0.223110901642 -4.742559974785 0.001099906506 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -0.223110901642 -4.742559974785 0.001099906506 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 2.300662743567 -1.459288724517 -0.002409314923 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 14 SP 3 bf 36 - 39 2.300662743567 -1.459288724517 -0.002409314923 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 15 SP 1 bf 40 - 43 2.300662743567 -1.459288724517 -0.002409314923 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 2.300662743567 -1.459288724517 -0.002409314923 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 3.363919553515 -2.144860826233 -1.677020363198 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 3.363919553515 -2.144860826233 -1.677020363198 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 3.370448546933 -2.150019791701 1.665973196018 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 3.370448546933 -2.150019791701 1.665973196018 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 2.302299438889 1.456594600038 0.002628694947 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 C8 Shell 22 SP 3 bf 55 - 58 2.302299438889 1.456594600038 0.002628694947 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 C8 Shell 23 SP 1 bf 59 - 62 2.302299438889 1.456594600038 0.002628694947 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 2.302299438889 1.456594600038 0.002628694947 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 3.374516315997 2.146614603676 -1.664525494007 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 3.374516315997 2.146614603676 -1.664525494007 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 3.365604356094 2.140913317848 1.678012641211 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 3.365604356094 2.140913317848 1.678012641211 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 -0.250642507247 2.685469739059 -0.001220677185 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 C11 Shell 30 SP 3 bf 74 - 77 -0.250642507247 2.685469739059 -0.001220677185 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 C11 Shell 31 SP 1 bf 78 - 81 -0.250642507247 2.685469739059 -0.001220677185 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 -0.250642507247 2.685469739059 -0.001220677185 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -0.217772254572 4.742806954953 -0.003091506057 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -0.217772254572 4.742806954953 -0.003091506057 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 -2.424708901582 1.382719590186 -0.000956115527 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 C13 Shell 36 SP 3 bf 91 - 94 -2.424708901582 1.382719590186 -0.000956115527 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 C13 Shell 37 SP 1 bf 95 - 98 -2.424708901582 1.382719590186 -0.000956115527 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 -2.424708901582 1.382719590186 -0.000956115527 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -4.257304851449 2.314093696027 -0.002450888898 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 -4.257304851449 2.314093696027 -0.002450888898 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 217.7421866761 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= 9.72D-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) = -233.414652672 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 -- -10.18725 -10.18705 -10.18022 -10.18022 -10.17671 Alpha occ. eigenvalues -- -10.17638 -0.82839 -0.73702 -0.73610 -0.61345 Alpha occ. eigenvalues -- -0.58554 -0.49854 -0.46647 -0.45192 -0.42137 Alpha occ. eigenvalues -- -0.40731 -0.38149 -0.36061 -0.32737 -0.31546 Alpha occ. eigenvalues -- -0.30255 -0.19967 Alpha virt. eigenvalues -- -0.01666 0.08818 0.10740 0.12552 0.12821 Alpha virt. eigenvalues -- 0.14603 0.16952 0.17172 0.19620 0.22988 Alpha virt. eigenvalues -- 0.23835 0.25382 0.27458 0.34755 0.45776 Alpha virt. eigenvalues -- 0.48647 0.52141 0.54060 0.54140 0.58372 Alpha virt. eigenvalues -- 0.59353 0.61491 0.63674 0.63747 0.64425 Alpha virt. eigenvalues -- 0.66770 0.68816 0.70401 0.70973 0.77013 Alpha virt. eigenvalues -- 0.83933 0.85192 0.85852 0.87689 0.87869 Alpha virt. eigenvalues -- 0.91414 0.91917 0.93710 0.93985 0.94543 Alpha virt. eigenvalues -- 0.97264 1.06362 1.12696 1.18851 1.20869 Alpha virt. eigenvalues -- 1.27109 1.33540 1.46677 1.48200 1.50697 Alpha virt. eigenvalues -- 1.51574 1.69788 1.71479 1.83468 1.84282 Alpha virt. eigenvalues -- 1.89284 1.89695 1.90814 1.99872 2.00995 Alpha virt. eigenvalues -- 2.02185 2.12399 2.16203 2.19615 2.21954 Alpha virt. eigenvalues -- 2.23206 2.33596 2.35572 2.43102 2.49050 Alpha virt. eigenvalues -- 2.55434 2.59667 2.64337 2.66749 2.69594 Alpha virt. eigenvalues -- 2.73213 2.98686 3.23271 4.08393 4.16666 Alpha virt. eigenvalues -- 4.17504 4.34744 4.40413 4.67653 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18725 -10.18705 -10.18022 -10.18022 -10.17671 1 1 C 1S 0.00025 0.00067 0.07879 0.08048 0.69980 2 2S -0.00011 0.00025 0.00338 0.00353 0.03476 3 2PX -0.00011 -0.00002 -0.00025 -0.00026 0.00008 4 2PY -0.00001 0.00004 0.00018 0.00005 -0.00007 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00038 -0.00456 0.00618 0.00216 -0.00814 7 3PX 0.00010 -0.00233 0.00369 0.00137 -0.00122 8 3PY -0.00032 -0.00199 0.00045 -0.00027 0.00067 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00002 0.00004 -0.00093 -0.00093 -0.00659 11 4YY 0.00002 0.00002 -0.00096 -0.00095 -0.00688 12 4ZZ -0.00009 0.00006 -0.00091 -0.00091 -0.00685 13 4XY -0.00004 -0.00001 0.00002 0.00006 -0.00006 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 H 1S -0.00003 -0.00010 0.00003 -0.00005 -0.00031 17 2S 0.00008 -0.00069 0.00081 0.00041 0.00118 18 3 C 1S 0.01263 0.01343 0.72116 0.67266 -0.08380 19 2S 0.00039 0.00027 0.03613 0.03340 -0.00465 20 2PX -0.00015 -0.00008 0.00016 0.00010 0.00021 21 2PY -0.00016 -0.00006 0.00015 0.00005 -0.00021 22 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3S 0.00281 0.00731 -0.01401 -0.00954 0.00475 24 3PX 0.00178 0.00181 -0.00003 -0.00016 -0.00117 25 3PY 0.00118 0.00355 -0.00350 -0.00109 0.00152 26 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 4XX -0.00040 -0.00042 -0.00665 -0.00620 0.00059 28 4YY -0.00021 -0.00026 -0.00673 -0.00632 0.00066 29 4ZZ -0.00028 -0.00030 -0.00684 -0.00653 0.00068 30 4XY -0.00010 -0.00009 -0.00011 -0.00012 0.00001 31 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4 H 1S -0.00006 0.00002 -0.00033 -0.00025 0.00002 34 2S 0.00040 0.00064 0.00068 0.00120 0.00016 35 5 C 1S 0.69069 0.71332 -0.01391 -0.01251 0.00126 36 2S 0.03462 0.03661 -0.00106 -0.00079 0.00001 37 2PX -0.00003 -0.00001 0.00016 0.00020 0.00004 38 2PY -0.00006 0.00006 0.00007 0.00000 0.00001 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.01016 -0.02151 0.00590 0.00227 -0.00045 41 3PX 0.00070 0.00227 -0.00269 -0.00124 0.00027 42 3PY 0.00125 -0.00282 0.00086 -0.00024 -0.00008 43 3PZ 0.00000 -0.00001 0.00001 0.00000 0.00000 44 4XX -0.00635 -0.00631 -0.00014 -0.00012 0.00003 45 4YY -0.00658 -0.00609 -0.00007 -0.00004 0.00001 46 4ZZ -0.00625 -0.00615 0.00003 0.00002 -0.00005 47 4XY -0.00001 0.00005 -0.00018 -0.00015 0.00003 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 6 H 1S -0.00008 0.00029 -0.00019 -0.00008 0.00002 51 2S 0.00186 0.00203 0.00044 0.00022 -0.00003 52 7 H 1S -0.00008 0.00029 -0.00019 -0.00007 0.00002 53 2S 0.00186 0.00204 0.00043 0.00022 -0.00003 54 8 C 1S 0.71306 -0.69096 0.01302 -0.01343 0.00125 55 2S 0.03576 -0.03548 0.00100 -0.00086 0.00001 56 2PX -0.00003 0.00001 -0.00014 0.00021 0.00004 57 2PY 0.00006 0.00006 0.00007 0.00000 -0.00001 58 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 3S -0.01084 0.02118 -0.00573 0.00266 -0.00041 60 3PX 0.00077 -0.00224 0.00260 -0.00142 0.00026 61 3PY -0.00116 -0.00286 0.00088 0.00018 0.00007 62 3PZ 0.00000 -0.00001 0.00001 0.00000 0.00000 63 4XX -0.00655 0.00611 0.00014 -0.00013 0.00003 64 4YY -0.00677 0.00588 0.00006 -0.00004 0.00001 65 4ZZ -0.00645 0.00594 -0.00003 0.00003 -0.00005 66 4XY 0.00001 0.00005 -0.00017 0.00016 -0.00003 67 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 H 1S -0.00007 -0.00029 0.00019 -0.00009 0.00002 70 2S 0.00193 -0.00197 -0.00041 0.00025 -0.00003 71 10 H 1S -0.00007 -0.00029 0.00019 -0.00009 0.00002 72 2S 0.00193 -0.00197 -0.00042 0.00025 -0.00003 73 11 C 1S 0.01305 -0.01302 -0.67357 0.72032 -0.08312 74 2S 0.00040 -0.00025 -0.03377 0.03579 -0.00461 75 2PX -0.00016 0.00008 -0.00015 0.00011 0.00021 76 2PY 0.00017 -0.00005 0.00015 -0.00007 0.00021 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00305 -0.00721 0.01333 -0.01048 0.00468 79 3PX 0.00184 -0.00175 0.00002 -0.00016 -0.00117 80 3PY -0.00129 0.00351 -0.00342 0.00133 -0.00148 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XX -0.00042 0.00040 0.00622 -0.00664 0.00058 83 4YY -0.00022 0.00025 0.00628 -0.00677 0.00066 84 4ZZ -0.00029 0.00029 0.00638 -0.00698 0.00067 85 4XY 0.00010 -0.00009 -0.00010 0.00012 -0.00001 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S -0.00005 -0.00002 0.00032 -0.00027 0.00002 89 2S 0.00042 -0.00062 -0.00059 0.00125 0.00016 90 13 C 1S 0.00027 -0.00066 -0.07306 0.08561 0.69409 91 2S -0.00010 -0.00026 -0.00312 0.00375 0.03447 92 2PX -0.00011 0.00002 0.00023 -0.00028 0.00008 93 2PY 0.00001 0.00004 0.00017 -0.00006 0.00008 94 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 3S 0.00024 0.00457 -0.00601 0.00258 -0.00799 96 3PX 0.00003 0.00233 -0.00358 0.00161 -0.00118 97 3PY 0.00038 -0.00198 0.00047 0.00024 -0.00069 98 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 4XX -0.00001 -0.00004 0.00086 -0.00099 -0.00654 100 4YY 0.00002 -0.00002 0.00089 -0.00101 -0.00683 101 4ZZ -0.00009 -0.00007 0.00085 -0.00097 -0.00680 102 4XY 0.00004 -0.00001 0.00001 -0.00006 0.00006 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00003 0.00010 -0.00004 -0.00004 -0.00031 106 2S 0.00006 0.00069 -0.00078 0.00047 0.00117 6 7 8 9 10 O O O O O Eigenvalues -- -10.17638 -0.82839 -0.73702 -0.73610 -0.61345 1 1 C 1S -0.69517 -0.09449 0.10666 0.06966 0.08319 2 2S -0.03519 0.18025 -0.20831 -0.13825 -0.16900 3 2PX -0.00018 0.05263 -0.00011 -0.06239 -0.01479 4 2PY -0.00031 0.02129 -0.04063 0.08132 0.10296 5 2PZ 0.00000 -0.00006 0.00005 0.00001 -0.00008 6 3S 0.01869 0.11818 -0.14860 -0.09104 -0.12621 7 3PX 0.00467 0.00432 0.01085 0.00985 0.02778 8 3PY 0.00336 0.00394 -0.00758 0.01902 0.03008 9 3PZ -0.00001 0.00000 0.00000 -0.00001 -0.00005 10 4XX 0.00624 0.00287 0.00100 -0.00650 -0.00398 11 4YY 0.00607 0.00303 -0.00537 0.00701 0.00782 12 4ZZ 0.00650 -0.01048 0.01087 0.00634 0.00686 13 4XY 0.00017 -0.00051 -0.00097 0.00500 -0.00003 14 4XZ 0.00000 -0.00001 0.00001 0.00001 0.00001 15 4YZ 0.00000 -0.00001 0.00002 0.00000 0.00000 16 2 H 1S 0.00033 0.03734 -0.06304 -0.03843 -0.07831 17 2S -0.00022 0.00411 -0.01324 -0.00158 -0.02248 18 3 C 1S 0.07607 -0.09372 0.01470 0.12667 0.01785 19 2S 0.00435 0.17847 -0.02833 -0.24684 -0.03552 20 2PX -0.00013 -0.00788 0.11169 0.01191 0.18187 21 2PY 0.00017 0.05250 -0.01380 -0.01810 -0.01192 22 2PZ 0.00000 -0.00002 -0.00006 0.00003 -0.00018 23 3S -0.00914 0.11577 -0.02619 -0.19460 -0.04446 24 3PX 0.00116 0.00281 0.02065 -0.00250 0.04452 25 3PY -0.00388 0.00323 -0.00697 0.00358 -0.00568 26 3PZ 0.00000 -0.00001 -0.00001 0.00000 -0.00005 27 4XX -0.00039 0.00356 0.00259 -0.00322 0.00272 28 4YY -0.00050 0.00196 -0.00029 -0.00069 -0.00020 29 4ZZ -0.00058 -0.01025 0.00162 0.01243 0.00150 30 4XY -0.00004 -0.00082 0.00951 0.00125 0.00824 31 4XZ 0.00000 -0.00001 -0.00001 0.00001 -0.00001 32 4YZ 0.00000 -0.00001 0.00000 0.00001 -0.00001 33 4 H 1S -0.00008 0.03787 -0.00418 -0.07613 -0.00719 34 2S -0.00051 0.00376 -0.00257 -0.01601 -0.00243 35 5 C 1S -0.00089 -0.08921 -0.11005 0.06672 -0.09820 36 2S -0.00033 0.16692 0.21316 -0.12850 0.19865 37 2PX -0.00006 -0.03722 0.02450 0.04541 0.01867 38 2PY -0.00002 0.01947 0.03971 0.06669 -0.10267 39 2PZ 0.00000 0.00008 0.00006 0.00000 -0.00021 40 3S 0.00404 0.13020 0.18263 -0.11317 0.19212 41 3PX -0.00143 -0.00579 0.01034 0.00605 0.01422 42 3PY 0.00101 0.00351 0.00612 0.01582 -0.04163 43 3PZ 0.00000 0.00000 0.00002 0.00001 -0.00010 44 4XX -0.00008 0.00180 -0.00581 -0.00609 -0.00099 45 4YY -0.00005 0.00172 0.00401 0.00715 -0.01077 46 4ZZ -0.00007 -0.00341 0.00018 0.00045 0.00523 47 4XY -0.00003 0.00065 -0.00124 -0.00418 -0.00199 48 4XZ 0.00000 -0.00001 0.00001 0.00001 0.00001 49 4YZ 0.00000 0.00001 0.00001 0.00002 -0.00003 50 6 H 1S -0.00011 0.04157 0.06898 -0.04130 0.09148 51 2S 0.00008 0.00398 0.01597 -0.00730 0.03334 52 7 H 1S -0.00011 0.04156 0.06901 -0.04130 0.09147 53 2S 0.00008 0.00400 0.01596 -0.00732 0.03335 54 8 C 1S 0.00090 -0.08922 -0.11032 -0.06626 0.09819 55 2S 0.00033 0.16694 0.21368 0.12760 -0.19863 56 2PX 0.00006 -0.03725 0.02427 -0.04544 -0.01878 57 2PY -0.00002 -0.01942 -0.03946 0.06692 -0.10269 58 2PZ 0.00000 -0.00008 -0.00005 -0.00001 -0.00021 59 3S -0.00404 0.13022 0.18312 0.11240 -0.19212 60 3PX 0.00143 -0.00579 0.01031 -0.00608 -0.01427 61 3PY 0.00101 -0.00351 -0.00607 0.01586 -0.04164 62 3PZ 0.00001 0.00001 -0.00001 0.00002 -0.00010 63 4XX 0.00008 0.00181 -0.00578 0.00611 0.00098 64 4YY 0.00005 0.00172 0.00398 -0.00716 0.01077 65 4ZZ 0.00007 -0.00341 0.00017 -0.00045 -0.00522 66 4XY -0.00003 -0.00065 0.00124 -0.00420 -0.00198 67 4XZ 0.00000 0.00001 -0.00001 0.00001 0.00002 68 4YZ 0.00000 0.00001 0.00001 -0.00002 0.00003 69 9 H 1S 0.00011 0.04156 0.06918 0.04100 -0.09148 70 2S -0.00008 0.00400 0.01599 0.00725 -0.03335 71 10 H 1S 0.00011 0.04158 0.06914 0.04100 -0.09146 72 2S -0.00008 0.00398 0.01599 0.00723 -0.03333 73 11 C 1S -0.07670 -0.09374 0.01417 -0.12672 -0.01784 74 2S -0.00438 0.17851 -0.02729 0.24695 0.03548 75 2PX 0.00014 -0.00793 0.11167 -0.01238 -0.18191 76 2PY 0.00017 -0.05249 0.01359 -0.01814 -0.01170 77 2PZ 0.00000 0.00006 0.00006 0.00007 -0.00017 78 3S 0.00918 0.11578 -0.02538 0.19469 0.04444 79 3PX -0.00117 0.00281 0.02067 0.00241 -0.04452 80 3PY -0.00389 -0.00323 0.00696 0.00355 -0.00563 81 3PZ 0.00000 0.00001 0.00001 0.00001 -0.00004 82 4XX 0.00039 0.00357 0.00258 0.00321 -0.00270 83 4YY 0.00050 0.00196 -0.00027 0.00068 0.00019 84 4ZZ 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0.09619 -0.11050 0.00346 67 4XZ 0.00012 0.00013 -0.00015 0.00036 -0.00009 68 4YZ 0.00004 0.00015 0.00029 -0.00054 0.00038 69 9 H 1S 0.04665 0.08021 -0.04361 -0.03123 -0.01641 70 2S -0.15737 -0.27079 0.18851 0.18076 0.29891 71 10 H 1S 0.04691 0.08029 -0.04372 -0.03103 -0.01629 72 2S -0.15697 -0.27134 0.18947 0.18095 0.29928 73 11 C 1S -0.17371 -0.12050 0.29166 -0.26396 0.05697 74 2S 1.23221 0.65582 -1.74885 1.57484 -0.24361 75 2PX -0.06140 0.18557 0.02922 0.03160 -0.17219 76 2PY -0.07070 0.06648 -0.04649 0.13713 -0.07417 77 2PZ 0.00002 -0.00003 0.00011 -0.00016 -0.00005 78 3S 0.23414 0.61618 -1.15903 1.64093 -0.49945 79 3PX 0.00539 -0.20417 0.02582 0.07629 0.32824 80 3PY 0.13024 -0.11130 0.27018 -0.30788 0.14856 81 3PZ 0.00016 0.00022 -0.00025 0.00048 0.00021 82 4XX -0.61920 -0.48569 1.10303 -1.28041 0.28568 83 4YY -0.69041 -0.49008 1.10332 -1.03322 0.22874 84 4ZZ -0.66983 -0.43772 1.12648 -0.99170 0.19142 85 4XY 0.00503 -0.17304 0.02444 -0.00285 0.13527 86 4XZ 0.00008 0.00020 0.00006 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0.13920 0.04861 -0.13944 106 V Eigenvalues -- 4.67653 1 1 C 1S 0.19522 2 2S -0.91499 3 2PX 0.16036 4 2PY 0.01122 5 2PZ -0.00003 6 3S -2.95341 7 3PX -1.09441 8 3PY -0.60472 9 3PZ 0.00095 10 4XX 0.79572 11 4YY 0.94714 12 4ZZ 0.66201 13 4XY -0.16448 14 4XZ 0.00004 15 4YZ -0.00019 16 2 H 1S -0.07610 17 2S -0.10504 18 3 C 1S -0.19224 19 2S 0.90249 20 2PX 0.07043 21 2PY -0.13729 22 2PZ 0.00008 23 3S 2.93392 24 3PX 0.08014 25 3PY 1.12768 26 3PZ -0.00042 27 4XX -1.01267 28 4YY -0.69905 29 4ZZ -0.65445 30 4XY 0.02263 31 4XZ 0.00053 32 4YZ -0.00007 33 4 H 1S 0.05883 34 2S 0.05774 35 5 C 1S 0.26745 36 2S -1.14850 37 2PX -0.06389 38 2PY 0.02862 39 2PZ 0.00044 40 3S -3.47942 41 3PX 0.59131 42 3PY -0.51998 43 3PZ -0.00242 44 4XX 1.00712 45 4YY 1.11490 46 4ZZ 0.87919 47 4XY 0.13211 48 4XZ 0.00008 49 4YZ 0.00016 50 6 H 1S 0.06803 51 2S 0.22450 52 7 H 1S 0.06790 53 2S 0.22575 54 8 C 1S -0.26744 55 2S 1.14848 56 2PX 0.06396 57 2PY 0.02848 58 2PZ 0.00045 59 3S 3.47963 60 3PX -0.59185 61 3PY -0.51918 62 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0.00000 0.00000 81 3PZ -0.00159 -0.00700 0.00000 0.00000 0.00000 82 4XX 0.00007 0.00034 -0.00130 -0.00301 0.00000 83 4YY -0.00001 -0.00016 -0.00163 0.00209 0.00000 84 4ZZ 0.00000 0.00008 -0.00089 -0.01139 0.00000 85 4XY -0.00001 -0.00004 0.00000 0.00000 0.00000 86 4XZ 0.00007 0.00033 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S -0.00001 -0.00030 -0.00197 0.03126 0.00002 89 2S -0.00019 -0.00025 -0.00121 0.01272 -0.00006 90 13 C 1S 0.00000 0.00000 0.00000 -0.00080 -0.00268 91 2S 0.00000 0.00012 -0.00081 0.01434 0.03634 92 2PX 0.00000 0.00033 -0.00280 0.03598 0.04745 93 2PY 0.00000 0.00002 -0.00096 0.01299 0.03053 94 2PZ 0.00000 -0.00026 0.00000 0.00000 0.00000 95 3S 0.00000 0.00004 -0.00018 0.01232 0.01248 96 3PX -0.00007 0.00006 -0.00089 0.01634 0.00117 97 3PY 0.00004 0.00024 -0.00059 0.00467 0.01355 98 3PZ -0.00022 -0.00198 0.00000 0.00000 0.00000 99 4XX 0.00000 -0.00003 -0.00013 0.00150 -0.00122 100 4YY 0.00000 0.00000 0.00001 -0.00053 -0.00058 101 4ZZ 0.00000 0.00000 0.00000 -0.00044 -0.00064 102 4XY 0.00000 0.00000 -0.00020 0.00174 0.00221 103 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 -0.00022 -0.00075 106 2S 0.00000 -0.00017 0.00026 -0.00335 -0.01145 76 77 78 79 80 76 2PY 0.41578 77 2PZ 0.00000 0.33556 78 3S 0.00000 0.00000 0.22775 79 3PX 0.00000 0.00000 0.00000 0.04865 80 3PY 0.07139 0.00000 0.00000 0.00000 0.04551 81 3PZ 0.00000 0.13637 0.00000 0.00000 0.00000 82 4XX 0.00000 0.00000 -0.00283 0.00000 0.00000 83 4YY 0.00000 0.00000 0.00306 0.00000 0.00000 84 4ZZ 0.00000 0.00000 -0.00737 0.00000 0.00000 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.09828 0.00000 0.03838 0.00006 0.04525 89 2S 0.06468 0.00000 0.02368 -0.00002 0.04140 90 13 C 1S -0.00101 0.00000 -0.00062 -0.00144 -0.00060 91 2S 0.01301 0.00000 0.01717 0.01692 0.00969 92 2PX 0.02999 0.00000 0.03369 0.00368 0.01002 93 2PY 0.00014 0.00000 0.00777 0.01127 -0.00077 94 2PZ 0.00000 0.03624 0.00000 0.00000 0.00000 95 3S 0.01139 0.00000 0.00186 0.00025 0.00673 96 3PX 0.00598 0.00000 0.01405 -0.00007 0.00173 97 3PY -0.00027 0.00000 0.00327 0.00811 -0.00046 98 3PZ 0.00000 0.05309 0.00000 0.00000 0.00000 99 4XX 0.00251 0.00000 0.00069 -0.00040 0.00039 100 4YY -0.00042 0.00000 -0.00061 -0.00053 -0.00059 101 4ZZ -0.00030 0.00000 -0.00077 -0.00039 -0.00028 102 4XY -0.00004 0.00000 0.00086 0.00009 -0.00002 103 4XZ 0.00000 0.00180 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00080 0.00000 0.00000 0.00000 105 14 H 1S -0.00001 0.00000 -0.00419 -0.00226 -0.00022 106 2S -0.00003 0.00000 -0.01614 -0.01238 -0.00064 81 82 83 84 85 81 3PZ 0.17346 82 4XX 0.00000 0.00134 83 4YY 0.00000 -0.00036 0.00193 84 4ZZ 0.00000 0.00012 -0.00004 0.00092 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00094 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.00000 -0.00129 0.00775 -0.00073 0.00001 89 2S 0.00000 -0.00359 0.00690 -0.00084 0.00000 90 13 C 1S 0.00000 -0.00014 0.00002 0.00000 -0.00018 91 2S 0.00000 0.00156 -0.00052 -0.00045 0.00173 92 2PX 0.00000 -0.00150 -0.00011 -0.00079 0.00248 93 2PY 0.00000 0.00221 -0.00038 -0.00021 -0.00005 94 2PZ 0.05332 0.00000 0.00000 0.00000 0.00000 95 3S 0.00000 0.00192 -0.00121 -0.00064 0.00042 96 3PX 0.00000 -0.00073 0.00001 -0.00048 0.00004 97 3PY 0.00000 0.00080 -0.00058 -0.00012 -0.00005 98 3PZ 0.09085 0.00000 0.00000 0.00000 0.00000 99 4XX 0.00000 0.00019 -0.00026 -0.00002 -0.00014 100 4YY 0.00000 -0.00020 0.00006 0.00001 0.00001 101 4ZZ 0.00000 -0.00003 0.00001 0.00002 -0.00003 102 4XY 0.00000 -0.00017 0.00002 -0.00004 0.00003 103 4XZ 0.00111 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00056 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00015 -0.00001 0.00000 -0.00001 106 2S 0.00000 0.00099 -0.00043 0.00011 -0.00007 86 87 88 89 90 86 4XZ 0.00082 87 4YZ 0.00000 0.00017 88 12 H 1S 0.00000 0.00000 0.21700 89 2S 0.00000 0.00000 0.11513 0.16257 90 13 C 1S 0.00000 0.00000 0.00000 0.00022 2.05259 91 2S 0.00000 0.00000 -0.00022 -0.00303 -0.01381 92 2PX 0.00000 0.00000 -0.00024 -0.00234 0.00000 93 2PY 0.00000 0.00000 -0.00053 -0.00758 0.00000 94 2PZ 0.00214 0.00064 0.00000 0.00000 0.00000 95 3S 0.00000 0.00000 -0.00320 -0.01078 -0.02927 96 3PX 0.00000 0.00000 -0.00058 -0.00256 0.00000 97 3PY 0.00000 0.00000 -0.00089 -0.00549 0.00000 98 3PZ 0.00137 0.00037 0.00000 0.00000 0.00000 99 4XX 0.00000 0.00000 -0.00004 -0.00072 -0.00159 100 4YY 0.00000 0.00000 0.00011 0.00110 -0.00135 101 4ZZ 0.00000 0.00000 0.00000 0.00009 -0.00090 102 4XY 0.00000 0.00000 0.00006 0.00016 0.00000 103 4XZ 0.00008 0.00004 0.00000 0.00000 0.00000 104 4YZ 0.00004 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 -0.00001 -0.00109 -0.00200 106 2S 0.00000 0.00000 -0.00095 -0.00600 -0.00122 91 92 93 94 95 91 2S 0.32746 92 2PX 0.00000 0.42470 93 2PY 0.00000 0.00000 0.40860 94 2PZ 0.00000 0.00000 0.00000 0.33745 95 3S 0.19660 0.00000 0.00000 0.00000 0.22193 96 3PX 0.00000 0.05844 0.00000 0.00000 0.00000 97 3PY 0.00000 0.00000 0.07643 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.13259 0.00000 99 4XX 0.00161 0.00000 0.00000 0.00000 0.00259 100 4YY -0.00247 0.00000 0.00000 0.00000 -0.00152 101 4ZZ -0.01130 0.00000 0.00000 0.00000 -0.00698 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.03135 0.07824 0.02050 0.00000 0.04188 106 2S 0.01186 0.05196 0.01363 0.00000 0.03432 96 97 98 99 100 96 3PX 0.03848 97 3PY 0.00000 0.05049 98 3PZ 0.00000 0.00000 0.16295 99 4XX 0.00000 0.00000 0.00000 0.00139 100 4YY 0.00000 0.00000 0.00000 -0.00025 0.00131 101 4ZZ 0.00000 0.00000 0.00000 -0.00002 0.00009 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.03176 0.00859 0.00000 0.00443 -0.00100 106 2S 0.02505 0.00806 0.00000 0.00457 -0.00178 101 102 103 104 105 101 4ZZ 0.00092 102 4XY 0.00000 0.00135 103 4XZ 0.00000 0.00000 0.00038 104 4YZ 0.00000 0.00000 0.00000 0.00063 105 14 H 1S -0.00073 0.00301 0.00000 0.00000 0.21767 106 2S -0.00083 0.00069 0.00000 0.00000 0.11670 106 106 2S 0.16831 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.70806 3 2PX 0.76183 4 2PY 0.73645 5 2PZ 0.57627 6 3S 0.50095 7 3PX 0.19893 8 3PY 0.19599 9 3PZ 0.43860 10 4XX 0.01145 11 4YY 0.00174 12 4ZZ -0.02430 13 4XY 0.01211 14 4XZ 0.00334 15 4YZ 0.00529 16 2 H 1S 0.53384 17 2S 0.34527 18 3 C 1S 1.99188 19 2S 0.70816 20 2PX 0.74973 21 2PY 0.73963 22 2PZ 0.56406 23 3S 0.52574 24 3PX 0.17244 25 3PY 0.22711 26 3PZ 0.42327 27 4XX 0.00095 28 4YY 0.01424 29 4ZZ -0.02445 30 4XY 0.00953 31 4XZ 0.00712 32 4YZ 0.00150 33 4 H 1S 0.53323 34 2S 0.34455 35 5 C 1S 1.99214 36 2S 0.67941 37 2PX 0.70758 38 2PY 0.69120 39 2PZ 0.71071 40 3S 0.59439 41 3PX 0.30487 42 3PY 0.26201 43 3PZ 0.33762 44 4XX -0.00158 45 4YY -0.00216 46 4ZZ 0.00460 47 4XY 0.00827 48 4XZ 0.01056 49 4YZ 0.00681 50 6 H 1S 0.52573 51 2S 0.32780 52 7 H 1S 0.52573 53 2S 0.32787 54 8 C 1S 1.99214 55 2S 0.67941 56 2PX 0.70760 57 2PY 0.69121 58 2PZ 0.71066 59 3S 0.59443 60 3PX 0.30493 61 3PY 0.26193 62 3PZ 0.33768 63 4XX -0.00157 64 4YY -0.00216 65 4ZZ 0.00458 66 4XY 0.00828 67 4XZ 0.01057 68 4YZ 0.00680 69 9 H 1S 0.52572 70 2S 0.32790 71 10 H 1S 0.52569 72 2S 0.32786 73 11 C 1S 1.99188 74 2S 0.70817 75 2PX 0.74983 76 2PY 0.73957 77 2PZ 0.56406 78 3S 0.52569 79 3PX 0.17243 80 3PY 0.22710 81 3PZ 0.42326 82 4XX 0.00095 83 4YY 0.01423 84 4ZZ -0.02445 85 4XY 0.00953 86 4XZ 0.00713 87 4YZ 0.00150 88 12 H 1S 0.53322 89 2S 0.34457 90 13 C 1S 1.99185 91 2S 0.70806 92 2PX 0.76187 93 2PY 0.73641 94 2PZ 0.57627 95 3S 0.50095 96 3PX 0.19886 97 3PY 0.19607 98 3PZ 0.43861 99 4XX 0.01144 100 4YY 0.00175 101 4ZZ -0.02430 102 4XY 0.01213 103 4XZ 0.00335 104 4YZ 0.00528 105 14 H 1S 0.53384 106 2S 0.34527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.828371 0.362341 0.676754 -0.036461 -0.022865 -0.001691 2 H 0.362341 0.619387 -0.050655 -0.008048 0.006551 -0.000173 3 C 0.676754 -0.050655 4.899051 0.360680 0.372932 -0.034403 4 H -0.036461 -0.008048 0.360680 0.609807 -0.056665 -0.000751 5 C -0.022865 0.006551 0.372932 -0.056665 5.056937 0.366084 6 H -0.001691 -0.000173 -0.034403 -0.000751 0.366084 0.601878 7 H -0.001639 -0.000172 -0.034339 -0.000795 0.366145 -0.039813 8 C -0.032910 -0.000127 -0.028213 0.004691 0.338842 -0.032482 9 H 0.001455 0.000013 0.001846 -0.000147 -0.032458 -0.013118 10 H 0.001475 0.000013 0.001819 -0.000147 -0.032488 0.004848 11 C -0.030307 0.006531 -0.030844 0.000072 -0.028211 0.001818 12 H 0.005687 -0.000159 0.000072 0.000009 0.004691 -0.000147 13 C 0.418289 -0.049926 -0.030303 0.005686 -0.032914 0.001473 14 H -0.049925 -0.006464 0.006529 -0.000159 -0.000127 0.000013 7 8 9 10 11 12 1 C -0.001639 -0.032910 0.001455 0.001475 -0.030307 0.005687 2 H -0.000172 -0.000127 0.000013 0.000013 0.006531 -0.000159 3 C -0.034339 -0.028213 0.001846 0.001819 -0.030844 0.000072 4 H -0.000795 0.004691 -0.000147 -0.000147 0.000072 0.000009 5 C 0.366145 0.338842 -0.032458 -0.032488 -0.028211 0.004691 6 H -0.039813 -0.032482 -0.013118 0.004848 0.001818 -0.000147 7 H 0.601827 -0.032472 0.004812 -0.013129 0.001846 -0.000147 8 C -0.032472 5.057002 0.366110 0.366094 0.372948 -0.056660 9 H 0.004812 0.366110 0.601880 -0.039854 -0.034317 -0.000801 10 H -0.013129 0.366094 -0.039854 0.601962 -0.034419 -0.000747 11 C 0.001846 0.372948 -0.034317 -0.034419 4.898966 0.360676 12 H -0.000147 -0.056660 -0.000801 -0.000747 0.360676 0.609822 13 C 0.001458 -0.022870 -0.001622 -0.001708 0.676753 -0.036463 14 H 0.000013 0.006552 -0.000172 -0.000173 -0.050648 -0.008050 13 14 1 C 0.418289 -0.049925 2 H -0.049926 -0.006464 3 C -0.030303 0.006529 4 H 0.005686 -0.000159 5 C -0.032914 -0.000127 6 H 0.001473 0.000013 7 H 0.001458 0.000013 8 C -0.022870 0.006552 9 H -0.001622 -0.000172 10 H -0.001708 -0.000173 11 C 0.676753 -0.050648 12 H -0.036463 -0.008050 13 C 4.828400 0.362342 14 H 0.362342 0.619378 Mulliken charges: 1 1 C -0.118573 2 H 0.120888 3 C -0.110926 4 H 0.122227 5 C -0.306453 6 H 0.146461 7 H 0.146405 8 C -0.306504 9 H 0.146373 10 H 0.146452 11 C -0.110863 12 H 0.122217 13 C -0.118595 14 H 0.120891 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002315 3 C 0.011301 5 C -0.013587 8 C -0.013678 11 C 0.011354 13 C 0.002296 Electronic spatial extent (au): = 516.7428 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5307 Y= -0.0003 Z= 0.0002 Tot= 0.5307 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1428 YY= -34.7921 ZZ= -38.4759 XY= -0.0005 XZ= -0.0006 YZ= -0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6608 YY= 1.0115 ZZ= -2.6723 XY= -0.0005 XZ= -0.0006 YZ= -0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.9020 YYY= -0.0010 ZZZ= 0.0019 XYY= 0.3492 XXY= 0.0045 XXZ= 0.0010 XZZ= 3.8371 YZZ= -0.0032 YYZ= -0.0030 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.5824 YYYY= -304.9025 ZZZZ= -53.5341 XXXY= -0.0013 XXXZ= -0.0080 YYYX= 0.0043 YYYZ= -0.0256 ZZZX= 0.0015 ZZZY= 0.0159 XXYY= -106.9563 XXZZ= -64.0685 YYZZ= -66.4497 XXYZ= -0.0255 YYXZ= -0.0013 ZZXY= -0.0039 N-N= 2.177421866761D+02 E-N=-9.752829709420D+02 KE= 2.310806000938D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187246 15.881915 2 O -10.187054 15.888887 3 O -10.180221 15.879991 4 O -10.180217 15.878742 5 O -10.176712 15.877915 6 O -10.176383 15.886031 7 O -0.828390 1.428229 8 O -0.737024 1.476033 9 O -0.736099 1.565087 10 O -0.613453 1.443495 11 O -0.585545 1.398854 12 O -0.498544 0.936137 13 O -0.466466 1.320195 14 O -0.451917 0.876220 15 O -0.421366 1.387095 16 O -0.407314 1.220891 17 O -0.381490 1.213662 18 O -0.360611 1.026107 19 O -0.327375 1.385120 20 O -0.315456 1.357747 21 O -0.302546 1.012710 22 O -0.199675 1.199238 23 V -0.016661 1.254245 24 V 0.088183 0.899891 25 V 0.107400 1.480136 26 V 0.125521 0.914907 27 V 0.128211 0.890486 28 V 0.146027 0.986166 29 V 0.169516 1.300731 30 V 0.171717 1.308702 31 V 0.196198 1.184602 32 V 0.229884 1.068909 33 V 0.238352 1.428924 34 V 0.253823 1.395369 35 V 0.274582 1.697328 36 V 0.347555 1.441580 37 V 0.457763 2.140284 38 V 0.486474 1.512939 39 V 0.521410 1.898181 40 V 0.540602 1.794474 41 V 0.541396 1.939561 42 V 0.583716 2.165055 43 V 0.593525 2.013630 44 V 0.614906 2.086169 45 V 0.636736 2.067733 46 V 0.637468 1.879295 47 V 0.644254 2.388281 48 V 0.667700 2.176843 49 V 0.688161 2.490669 50 V 0.704010 1.992467 51 V 0.709731 2.292595 52 V 0.770127 2.538199 53 V 0.839330 2.520680 54 V 0.851922 2.694757 55 V 0.858524 2.682982 56 V 0.876885 2.665207 57 V 0.878685 2.621825 58 V 0.914143 2.502390 59 V 0.919169 2.516499 60 V 0.937098 2.544721 61 V 0.939849 1.923401 62 V 0.945435 2.676802 63 V 0.972641 2.594031 64 V 1.063624 2.233561 65 V 1.126956 2.235721 66 V 1.188513 2.324589 67 V 1.208689 2.238917 68 V 1.271094 2.392950 69 V 1.335405 2.381577 70 V 1.466769 2.615859 71 V 1.481995 2.517468 72 V 1.506966 2.648677 73 V 1.515744 2.703464 74 V 1.697875 2.900490 75 V 1.714788 3.056045 76 V 1.834684 2.950696 77 V 1.842817 3.107119 78 V 1.892844 3.090267 79 V 1.896946 3.233626 80 V 1.908142 3.324243 81 V 1.998716 3.211557 82 V 2.009954 3.496868 83 V 2.021846 3.519748 84 V 2.123987 3.601155 85 V 2.162027 3.394579 86 V 2.196155 3.486504 87 V 2.219536 3.582745 88 V 2.232056 3.423466 89 V 2.335961 3.578824 90 V 2.355724 3.693151 91 V 2.431019 3.806132 92 V 2.490502 3.871855 93 V 2.554340 4.228305 94 V 2.596670 3.862428 95 V 2.643370 4.218763 96 V 2.667493 4.658483 97 V 2.695937 4.173156 98 V 2.732129 4.444535 99 V 2.986859 4.850926 100 V 3.232714 5.026464 101 V 4.083935 10.157279 102 V 4.166660 10.205015 103 V 4.175043 10.206822 104 V 4.347443 10.161167 105 V 4.404128 10.283194 106 V 4.676531 10.527870 Total kinetic energy from orbitals= 2.310806000938D+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 0.001266537 0.002659877 -0.000008239 2 1 0.001845369 0.003016601 0.000009195 3 6 -0.004549355 0.004958717 -0.000037809 4 1 -0.003636190 0.000230110 -0.000008561 5 6 0.010427505 0.005797527 0.000020378 6 1 -0.002665148 0.000126709 -0.006753230 7 1 -0.002695873 0.000104788 0.006800788 8 6 0.010552287 -0.005820379 -0.000074490 9 1 -0.002735563 -0.000081420 -0.006771276 10 1 -0.002710741 -0.000100873 0.006784137 11 6 -0.004602994 -0.005027452 0.000031353 12 1 -0.003617685 -0.000205604 -0.000005095 13 6 0.001276547 -0.002641615 0.000004274 14 1 0.001845305 -0.003016987 0.000008574 ------------------------------------------------------------------- Cartesian Forces: Max 0.010552287 RMS 0.003967158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010999538 RMS 0.002910344 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 DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 22326278 trying DSYEV. Eigenvalues --- 0.00445 0.01279 0.01468 0.01679 0.02034 Eigenvalues --- 0.02042 0.02380 0.03479 0.03528 0.05372 Eigenvalues --- 0.05660 0.09918 0.09927 0.10065 0.12544 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21971 Eigenvalues --- 0.21995 0.22000 0.27830 0.31390 0.32190 Eigenvalues --- 0.32521 0.32530 0.32531 0.32534 0.34948 Eigenvalues --- 0.34953 0.35064 0.35065 0.35954 0.54225 Eigenvalues --- 0.55974 RFO step: Lambda=-2.49013818D-03 EMin= 4.45154625D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02004086 RMS(Int)= 0.00019011 Iteration 2 RMS(Cart)= 0.00018249 RMS(Int)= 0.00002975 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05571 -0.00028 0.00000 -0.00080 -0.00080 2.05491 R2 2.53450 -0.00256 0.00000 -0.00445 -0.00444 2.53006 R3 2.76260 0.00589 0.00000 0.01602 0.01603 2.77863 R4 2.05752 0.00018 0.00000 0.00050 0.00050 2.05802 R5 2.83353 0.00672 0.00000 0.02052 0.02052 2.85406 R6 2.09877 -0.00670 0.00000 -0.02043 -0.02043 2.07834 R7 2.09882 -0.00675 0.00000 -0.02058 -0.02058 2.07824 R8 2.91589 0.01100 0.00000 0.03849 0.03848 2.95437 R9 2.09885 -0.00675 0.00000 -0.02059 -0.02059 2.07826 R10 2.09900 -0.00676 0.00000 -0.02061 -0.02061 2.07839 R11 2.83331 0.00676 0.00000 0.02065 0.02065 2.85396 R12 2.05760 0.00015 0.00000 0.00042 0.00042 2.05802 R13 2.53451 -0.00256 0.00000 -0.00444 -0.00443 2.53007 R14 2.05569 -0.00028 0.00000 -0.00079 -0.00079 2.05490 A1 2.13154 -0.00464 0.00000 -0.02633 -0.02633 2.10521 A2 2.04040 0.00261 0.00000 0.01827 0.01827 2.05866 A3 2.11125 0.00203 0.00000 0.00806 0.00806 2.11931 A4 2.12683 -0.00320 0.00000 -0.01999 -0.01998 2.10685 A5 2.15308 -0.00108 0.00000 -0.00611 -0.00611 2.14696 A6 2.00328 0.00428 0.00000 0.02610 0.02610 2.02937 A7 1.89252 -0.00054 0.00000 -0.00523 -0.00526 1.88725 A8 1.89266 -0.00055 0.00000 -0.00521 -0.00525 1.88741 A9 2.01881 -0.00094 0.00000 -0.00192 -0.00193 2.01688 A10 1.84267 -0.00174 0.00000 -0.02290 -0.02304 1.81963 A11 1.90471 0.00182 0.00000 0.01639 0.01638 1.92110 A12 1.90439 0.00183 0.00000 0.01643 0.01642 1.92081 A13 1.90464 0.00182 0.00000 0.01626 0.01625 1.92089 A14 1.90465 0.00181 0.00000 0.01639 0.01638 1.92103 A15 2.01885 -0.00093 0.00000 -0.00194 -0.00194 2.01691 A16 1.84215 -0.00172 0.00000 -0.02251 -0.02265 1.81950 A17 1.89298 -0.00056 0.00000 -0.00537 -0.00541 1.88757 A18 1.89244 -0.00055 0.00000 -0.00523 -0.00527 1.88717 A19 2.00344 0.00427 0.00000 0.02600 0.02600 2.02944 A20 2.15312 -0.00110 0.00000 -0.00615 -0.00615 2.14697 A21 2.12662 -0.00318 0.00000 -0.01985 -0.01985 2.10677 A22 2.11125 0.00202 0.00000 0.00806 0.00807 2.11932 A23 2.04040 0.00261 0.00000 0.01827 0.01827 2.05866 A24 2.13154 -0.00464 0.00000 -0.02633 -0.02633 2.10520 D1 0.00035 0.00000 0.00000 -0.00004 -0.00004 0.00030 D2 3.14157 -0.00001 0.00000 -0.00057 -0.00057 3.14100 D3 -3.14103 0.00000 0.00000 0.00025 0.00024 -3.14078 D4 0.00019 0.00000 0.00000 -0.00028 -0.00028 -0.00009 D5 3.14053 0.00000 0.00000 -0.00016 -0.00016 3.14037 D6 -0.00109 0.00000 0.00000 0.00004 0.00004 -0.00105 D7 -0.00127 -0.00001 0.00000 -0.00044 -0.00045 -0.00171 D8 3.14030 -0.00001 0.00000 -0.00025 -0.00025 3.14005 D9 -2.14274 -0.00129 0.00000 -0.01503 -0.01498 -2.15772 D10 2.14772 0.00132 0.00000 0.01722 0.01717 2.16489 D11 0.00264 0.00001 0.00000 0.00107 0.00106 0.00371 D12 0.99851 -0.00130 0.00000 -0.01554 -0.01550 0.98301 D13 -0.99422 0.00131 0.00000 0.01671 0.01666 -0.97757 D14 -3.13930 0.00000 0.00000 0.00056 0.00055 -3.13875 D15 -2.14379 -0.00004 0.00000 -0.00554 -0.00553 -2.14932 D16 2.13453 0.00003 0.00000 0.00351 0.00350 2.13803 D17 -0.00428 -0.00001 0.00000 -0.00116 -0.00116 -0.00544 D18 -0.00486 0.00001 0.00000 -0.00086 -0.00086 -0.00572 D19 -2.00973 0.00008 0.00000 0.00819 0.00817 -2.00155 D20 2.13465 0.00004 0.00000 0.00353 0.00352 2.13817 D21 2.00053 -0.00009 0.00000 -0.01028 -0.01025 1.99028 D22 -0.00434 -0.00001 0.00000 -0.00122 -0.00122 -0.00556 D23 -2.14315 -0.00006 0.00000 -0.00589 -0.00588 -2.14903 D24 -3.13865 0.00000 0.00000 0.00035 0.00035 -3.13830 D25 0.00359 0.00000 0.00000 0.00056 0.00056 0.00415 D26 -0.99297 0.00129 0.00000 0.01615 0.01610 -0.97687 D27 2.14926 0.00129 0.00000 0.01636 0.01631 2.16558 D28 0.99927 -0.00130 0.00000 -0.01573 -0.01568 0.98359 D29 -2.14168 -0.00129 0.00000 -0.01552 -0.01547 -2.15715 D30 -0.00080 0.00000 0.00000 0.00025 0.00025 -0.00056 D31 3.14082 0.00000 0.00000 0.00004 0.00004 3.14086 D32 3.14148 0.00000 0.00000 0.00045 0.00045 -3.14126 D33 -0.00008 0.00000 0.00000 0.00024 0.00024 0.00016 Item Value Threshold Converged? Maximum Force 0.011000 0.000450 NO RMS Force 0.002910 0.000300 NO Maximum Displacement 0.062502 0.001800 NO RMS Displacement 0.020012 0.001200 NO Predicted change in Energy=-1.260618D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278939 0.734434 -0.000940 2 1 0 -2.239787 1.243582 -0.002000 3 6 0 -0.136915 1.433217 -0.000679 4 1 0 -0.151135 2.522179 -0.001238 5 6 0 1.225959 0.782389 0.001522 6 1 0 1.783372 1.158338 0.871890 7 1 0 1.787911 1.161625 -0.864422 8 6 0 1.226848 -0.780992 -0.001714 9 1 0 1.789673 -1.159672 0.863919 10 1 0 1.784397 -1.156244 -0.872328 11 6 0 -0.135217 -1.433394 0.000796 12 1 0 -0.148237 -2.522373 0.001796 13 6 0 -1.278070 -0.735953 0.000821 14 1 0 -2.238314 -1.246235 0.001991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087411 0.000000 3 C 1.338850 2.111406 0.000000 4 H 2.113759 2.448935 1.089055 0.000000 5 C 2.505359 3.496300 1.510301 2.218844 0.000000 6 H 3.212363 4.117859 2.127072 2.522842 1.099812 7 H 3.214602 4.119811 2.127151 2.521130 1.099759 8 C 2.928394 4.014532 2.600495 3.579075 1.563385 9 H 3.708369 4.770953 3.344001 4.251031 2.198431 10 H 3.703783 4.765574 3.340138 4.246867 2.198582 11 C 2.451037 3.405205 2.866612 3.955606 2.600480 12 H 3.447505 4.307785 3.955607 5.044554 3.579087 13 C 1.470388 2.200788 2.451028 3.447523 2.928400 14 H 2.200786 2.489820 3.405194 4.307815 4.014536 6 7 8 9 10 6 H 0.000000 7 H 1.736321 0.000000 8 C 2.198615 2.198367 0.000000 9 H 2.318032 2.894060 1.099769 0.000000 10 H 2.898204 2.317885 1.099837 1.736258 0.000000 11 C 3.340189 3.343822 1.510251 2.127230 2.126987 12 H 4.246859 4.250982 2.218846 2.521053 2.522989 13 C 3.703988 3.708057 2.505325 3.214891 3.212123 14 H 4.765779 4.770634 3.496257 4.120084 4.117612 11 12 13 14 11 C 0.000000 12 H 1.089058 0.000000 13 C 1.338856 2.113722 0.000000 14 H 2.111408 2.448867 1.087408 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 -1.281231 -0.734806 0.000904 2 1 0 -2.241937 -1.244222 0.001965 3 6 0 -0.139012 -1.433270 0.000643 4 1 0 -0.152927 -2.522236 0.001203 5 6 0 1.223681 -0.782060 -0.001557 6 1 0 1.781198 -1.157854 -0.871925 7 1 0 1.785739 -1.161139 0.864387 8 6 0 1.224133 0.781321 0.001679 9 1 0 1.786852 1.160158 -0.863954 10 1 0 1.781576 1.156729 0.872292 11 6 0 -0.138115 1.433342 -0.000831 12 1 0 -0.151439 2.522317 -0.001831 13 6 0 -1.280773 0.735582 -0.000856 14 1 0 -2.241159 1.245595 -0.002026 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9868431 4.9660025 2.5649409 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 216.9978357339 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\cyclohexadiene opt+freq b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000034 0.000005 -0.000142 Ang= 0.02 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) = -233.415832048 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 -0.000889434 -0.002133298 0.000019849 2 1 0.000133295 0.000493157 -0.000003894 3 6 0.000619262 -0.000257546 -0.000005921 4 1 -0.000575012 -0.000276049 -0.000014631 5 6 0.000780830 -0.000352619 0.000000821 6 1 -0.000047822 -0.000812873 0.000228616 7 1 -0.000020115 -0.000807759 -0.000209447 8 6 0.000824194 0.000348421 -0.000017595 9 1 -0.000035948 0.000813418 0.000215005 10 1 -0.000055252 0.000818449 -0.000222318 11 6 0.000587323 0.000250512 0.000013839 12 1 -0.000568150 0.000276628 0.000004983 13 6 -0.000886152 0.002133043 -0.000013410 14 1 0.000132982 -0.000493485 0.000004104 ------------------------------------------------------------------- Cartesian Forces: Max 0.002133298 RMS 0.000640735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002244146 RMS 0.000501898 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= -1.18D-03 DEPred=-1.26D-03 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 5.0454D-01 3.4566D-01 Trust test= 9.36D-01 RLast= 1.15D-01 DXMaxT set to 3.46D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.01282 0.01448 0.01654 0.02016 Eigenvalues --- 0.02033 0.02363 0.03431 0.03487 0.05293 Eigenvalues --- 0.05670 0.09992 0.10118 0.10655 0.12560 Eigenvalues --- 0.14602 0.16000 0.16000 0.16001 0.21924 Eigenvalues --- 0.22000 0.22151 0.29364 0.30965 0.31403 Eigenvalues --- 0.32523 0.32530 0.32533 0.32581 0.34950 Eigenvalues --- 0.34961 0.35065 0.35068 0.37547 0.54284 Eigenvalues --- 0.56204 RFO step: Lambda=-8.01633054D-05 EMin= 4.43865799D-03 Quartic linear search produced a step of -0.04703. Iteration 1 RMS(Cart)= 0.00407491 RMS(Int)= 0.00000818 Iteration 2 RMS(Cart)= 0.00000790 RMS(Int)= 0.00000347 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05491 0.00011 0.00004 0.00024 0.00028 2.05519 R2 2.53006 0.00051 0.00021 0.00045 0.00066 2.53072 R3 2.77863 -0.00190 -0.00075 -0.00382 -0.00457 2.77406 R4 2.05802 -0.00027 -0.00002 -0.00069 -0.00072 2.05730 R5 2.85406 0.00053 -0.00097 0.00325 0.00228 2.85634 R6 2.07834 -0.00012 0.00096 -0.00197 -0.00101 2.07733 R7 2.07824 -0.00012 0.00097 -0.00199 -0.00103 2.07722 R8 2.95437 -0.00224 -0.00181 -0.00432 -0.00613 2.94823 R9 2.07826 -0.00013 0.00097 -0.00201 -0.00104 2.07722 R10 2.07839 -0.00013 0.00097 -0.00202 -0.00105 2.07734 R11 2.85396 0.00055 -0.00097 0.00331 0.00234 2.85630 R12 2.05802 -0.00027 -0.00002 -0.00070 -0.00072 2.05730 R13 2.53007 0.00050 0.00021 0.00044 0.00065 2.53072 R14 2.05490 0.00011 0.00004 0.00025 0.00028 2.05519 A1 2.10521 -0.00032 0.00124 -0.00426 -0.00302 2.10219 A2 2.05866 0.00070 -0.00086 0.00537 0.00451 2.06318 A3 2.11931 -0.00038 -0.00038 -0.00111 -0.00149 2.11782 A4 2.10685 -0.00090 0.00094 -0.00657 -0.00563 2.10121 A5 2.14696 0.00061 0.00029 0.00241 0.00269 2.14966 A6 2.02937 0.00029 -0.00123 0.00417 0.00294 2.03231 A7 1.88725 0.00047 0.00025 0.00316 0.00340 1.89066 A8 1.88741 0.00048 0.00025 0.00333 0.00357 1.89098 A9 2.01688 -0.00024 0.00009 -0.00128 -0.00119 2.01569 A10 1.81963 0.00036 0.00108 0.00321 0.00428 1.82391 A11 1.92110 -0.00049 -0.00077 -0.00386 -0.00463 1.91647 A12 1.92081 -0.00050 -0.00077 -0.00389 -0.00466 1.91616 A13 1.92089 -0.00050 -0.00076 -0.00394 -0.00470 1.91619 A14 1.92103 -0.00049 -0.00077 -0.00384 -0.00460 1.91642 A15 2.01691 -0.00024 0.00009 -0.00131 -0.00121 2.01570 A16 1.81950 0.00037 0.00107 0.00333 0.00439 1.82388 A17 1.88757 0.00047 0.00025 0.00321 0.00346 1.89103 A18 1.88717 0.00048 0.00025 0.00322 0.00346 1.89063 A19 2.02944 0.00028 -0.00122 0.00412 0.00290 2.03234 A20 2.14697 0.00061 0.00029 0.00240 0.00269 2.14966 A21 2.10677 -0.00089 0.00093 -0.00652 -0.00558 2.10119 A22 2.11932 -0.00038 -0.00038 -0.00111 -0.00149 2.11783 A23 2.05866 0.00070 -0.00086 0.00537 0.00451 2.06318 A24 2.10520 -0.00032 0.00124 -0.00426 -0.00302 2.10218 D1 0.00030 0.00000 0.00000 0.00002 0.00003 0.00033 D2 3.14100 0.00000 0.00003 -0.00023 -0.00020 3.14080 D3 -3.14078 0.00000 -0.00001 -0.00002 -0.00003 -3.14081 D4 -0.00009 0.00000 0.00001 -0.00027 -0.00026 -0.00035 D5 3.14037 0.00000 0.00001 -0.00049 -0.00048 3.13989 D6 -0.00105 0.00000 0.00000 -0.00035 -0.00035 -0.00140 D7 -0.00171 0.00000 0.00002 -0.00045 -0.00043 -0.00214 D8 3.14005 0.00000 0.00001 -0.00031 -0.00030 3.13975 D9 -2.15772 0.00045 0.00070 0.00482 0.00553 -2.15219 D10 2.16489 -0.00044 -0.00081 -0.00207 -0.00288 2.16200 D11 0.00371 0.00001 -0.00005 0.00133 0.00128 0.00498 D12 0.98301 0.00045 0.00073 0.00457 0.00531 0.98832 D13 -0.97757 -0.00044 -0.00078 -0.00232 -0.00311 -0.98068 D14 -3.13875 0.00001 -0.00003 0.00108 0.00105 -3.13770 D15 -2.14932 -0.00006 0.00026 -0.00178 -0.00152 -2.15084 D16 2.13803 0.00005 -0.00016 -0.00140 -0.00156 2.13646 D17 -0.00544 -0.00001 0.00005 -0.00163 -0.00158 -0.00701 D18 -0.00572 0.00000 0.00004 -0.00162 -0.00158 -0.00730 D19 -2.00155 0.00011 -0.00038 -0.00124 -0.00162 -2.00318 D20 2.13817 0.00005 -0.00017 -0.00147 -0.00164 2.13653 D21 1.99028 -0.00013 0.00048 -0.00214 -0.00165 1.98862 D22 -0.00556 -0.00001 0.00006 -0.00176 -0.00170 -0.00726 D23 -2.14903 -0.00007 0.00028 -0.00199 -0.00171 -2.15074 D24 -3.13830 0.00001 -0.00002 0.00082 0.00080 -3.13750 D25 0.00415 0.00001 -0.00003 0.00109 0.00106 0.00521 D26 -0.97687 -0.00044 -0.00076 -0.00275 -0.00352 -0.98039 D27 2.16558 -0.00044 -0.00077 -0.00249 -0.00326 2.16232 D28 0.98359 0.00045 0.00074 0.00426 0.00500 0.98859 D29 -2.15715 0.00045 0.00073 0.00452 0.00526 -2.15189 D30 -0.00056 0.00000 -0.00001 -0.00002 -0.00003 -0.00059 D31 3.14086 0.00000 0.00000 -0.00016 -0.00016 3.14070 D32 -3.14126 0.00000 -0.00002 0.00025 0.00023 -3.14102 D33 0.00016 0.00000 -0.00001 0.00011 0.00010 0.00026 Item Value Threshold Converged? Maximum Force 0.002244 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.013299 0.001800 NO RMS Displacement 0.004075 0.001200 NO Predicted change in Energy=-4.296417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280560 0.733221 -0.001181 2 1 0 -2.239229 1.246774 -0.002631 3 6 0 -0.137193 1.430476 -0.001073 4 1 0 -0.155913 2.518991 -0.002125 5 6 0 1.227549 0.780763 0.001898 6 1 0 1.784875 1.151301 0.873963 7 1 0 1.790986 1.155447 -0.864373 8 6 0 1.228450 -0.779371 -0.002126 9 1 0 1.792573 -1.153440 0.863966 10 1 0 1.785986 -1.149221 -0.874356 11 6 0 -0.135517 -1.430668 0.001117 12 1 0 -0.152993 -2.519202 0.002368 13 6 0 -1.279700 -0.734748 0.001200 14 1 0 -2.237766 -1.249423 0.002764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087560 0.000000 3 C 1.339198 2.110048 0.000000 4 H 2.110404 2.441054 1.088676 0.000000 5 C 2.508561 3.497961 1.511508 2.221581 0.000000 6 H 3.215207 4.119580 2.130252 2.530764 1.099276 7 H 3.218348 4.122326 2.130447 2.528466 1.099216 8 C 2.929686 4.016224 2.597769 3.577101 1.560138 9 H 3.708384 4.771524 3.338999 4.246582 2.191701 10 H 3.702664 4.764772 3.334079 4.241172 2.191919 11 C 2.448171 3.405042 2.861145 3.949713 2.597763 12 H 3.442336 4.305227 3.949712 5.038196 3.577102 13 C 1.467970 2.201621 2.448167 3.442343 2.929687 14 H 2.201621 2.496203 3.405038 4.305239 4.016225 6 7 8 9 10 6 H 0.000000 7 H 1.738352 0.000000 8 C 2.191947 2.191674 0.000000 9 H 2.304775 2.884115 1.099217 0.000000 10 H 2.889467 2.304695 1.099282 1.738340 0.000000 11 C 3.334115 3.338933 1.511491 2.130468 2.130221 12 H 4.241179 4.246568 2.221580 2.528415 2.530836 13 C 3.702771 3.708256 2.508549 3.218467 3.215092 14 H 4.764882 4.771391 3.497946 4.122441 4.119462 11 12 13 14 11 C 0.000000 12 H 1.088675 0.000000 13 C 1.339201 2.110391 0.000000 14 H 2.110049 2.441029 1.087559 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 -1.282604 -0.733902 0.001054 2 1 0 -2.241007 -1.247952 0.002442 3 6 0 -0.138877 -1.430565 0.000725 4 1 0 -0.157033 -2.519090 0.001533 5 6 0 1.225528 -0.780144 -0.002175 6 1 0 1.782998 -1.150196 -0.874354 7 1 0 1.789207 -1.154732 0.863981 8 6 0 1.225621 0.779989 0.002202 9 1 0 1.789502 1.154546 -0.863837 10 1 0 1.783014 1.149931 0.874485 11 6 0 -0.138683 1.430580 -0.000818 12 1 0 -0.156723 2.519105 -0.001823 13 6 0 -1.282505 0.734067 -0.000995 14 1 0 -2.240838 1.248246 -0.002390 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0047223 4.9546496 2.5668095 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 217.0648125694 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\cyclohexadiene opt+freq b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000078 -0.000020 -0.000120 Ang= -0.02 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) = -233.415876945 A.U. after 8 cycles NFock= 8 Conv=0.74D-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 -0.000388863 -0.000819013 0.000015567 2 1 0.000105212 0.000182410 -0.000003640 3 6 0.000749410 0.000106819 -0.000012016 4 1 -0.000092580 0.000018422 -0.000013062 5 6 -0.000241474 0.000277237 0.000004576 6 1 -0.000079769 0.000030094 0.000198164 7 1 -0.000052569 0.000034164 -0.000166455 8 6 -0.000228062 -0.000276832 -0.000007896 9 1 -0.000055528 -0.000032244 0.000168320 10 1 -0.000080962 -0.000030728 -0.000195832 11 6 0.000737482 -0.000106873 0.000011531 12 1 -0.000090090 -0.000019253 0.000009030 13 6 -0.000387404 0.000818080 -0.000012943 14 1 0.000105198 -0.000182283 0.000004656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819013 RMS 0.000280181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000400121 RMS 0.000125665 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= -4.49D-05 DEPred=-4.30D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 5.8133D-01 7.2859D-02 Trust test= 1.04D+00 RLast= 2.43D-02 DXMaxT set to 3.46D-01 ITU= 1 1 0 Eigenvalues --- 0.00442 0.01282 0.01445 0.01649 0.02010 Eigenvalues --- 0.02035 0.02361 0.03447 0.03501 0.05319 Eigenvalues --- 0.05476 0.09957 0.10096 0.10744 0.12546 Eigenvalues --- 0.13173 0.16000 0.16000 0.16088 0.21932 Eigenvalues --- 0.22000 0.22299 0.29866 0.31399 0.32350 Eigenvalues --- 0.32524 0.32531 0.32533 0.34381 0.34950 Eigenvalues --- 0.35042 0.35065 0.35237 0.36333 0.54272 Eigenvalues --- 0.55807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.24549763D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04675 -0.04675 Iteration 1 RMS(Cart)= 0.00132432 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05519 -0.00001 0.00001 -0.00002 0.00000 2.05518 R2 2.53072 0.00037 0.00003 0.00066 0.00069 2.53140 R3 2.77406 -0.00040 -0.00021 -0.00119 -0.00140 2.77266 R4 2.05730 0.00002 -0.00003 0.00005 0.00002 2.05732 R5 2.85634 -0.00038 0.00011 -0.00111 -0.00101 2.85533 R6 2.07733 0.00013 -0.00005 0.00032 0.00027 2.07760 R7 2.07722 0.00012 -0.00005 0.00028 0.00023 2.07745 R8 2.94823 0.00023 -0.00029 0.00094 0.00065 2.94889 R9 2.07722 0.00012 -0.00005 0.00028 0.00023 2.07745 R10 2.07734 0.00012 -0.00005 0.00031 0.00026 2.07760 R11 2.85630 -0.00038 0.00011 -0.00109 -0.00098 2.85533 R12 2.05730 0.00002 -0.00003 0.00005 0.00002 2.05732 R13 2.53072 0.00036 0.00003 0.00065 0.00068 2.53140 R14 2.05519 -0.00001 0.00001 -0.00002 0.00000 2.05518 A1 2.10219 -0.00022 -0.00014 -0.00157 -0.00171 2.10048 A2 2.06318 0.00022 0.00021 0.00155 0.00176 2.06494 A3 2.11782 0.00000 -0.00007 0.00002 -0.00005 2.11777 A4 2.10121 -0.00009 -0.00026 -0.00081 -0.00107 2.10015 A5 2.14966 -0.00001 0.00013 0.00006 0.00019 2.14985 A6 2.03231 0.00010 0.00014 0.00074 0.00088 2.03319 A7 1.89066 -0.00006 0.00016 -0.00085 -0.00069 1.88997 A8 1.89098 -0.00006 0.00017 -0.00071 -0.00054 1.89044 A9 2.01569 0.00001 -0.00006 -0.00008 -0.00014 2.01555 A10 1.82391 0.00008 0.00020 0.00153 0.00173 1.82564 A11 1.91647 0.00002 -0.00022 0.00017 -0.00005 1.91642 A12 1.91616 0.00001 -0.00022 0.00009 -0.00013 1.91603 A13 1.91619 0.00001 -0.00022 0.00007 -0.00015 1.91604 A14 1.91642 0.00002 -0.00022 0.00019 -0.00003 1.91640 A15 2.01570 0.00001 -0.00006 -0.00009 -0.00015 2.01555 A16 1.82388 0.00008 0.00021 0.00155 0.00176 1.82564 A17 1.89103 -0.00006 0.00016 -0.00073 -0.00057 1.89046 A18 1.89063 -0.00006 0.00016 -0.00084 -0.00067 1.88996 A19 2.03234 0.00010 0.00014 0.00072 0.00086 2.03320 A20 2.14966 -0.00001 0.00013 0.00006 0.00019 2.14985 A21 2.10119 -0.00009 -0.00026 -0.00079 -0.00105 2.10014 A22 2.11783 0.00000 -0.00007 0.00002 -0.00005 2.11777 A23 2.06318 0.00022 0.00021 0.00155 0.00176 2.06494 A24 2.10218 -0.00022 -0.00014 -0.00156 -0.00170 2.10048 D1 0.00033 0.00000 0.00000 0.00007 0.00008 0.00041 D2 3.14080 0.00000 -0.00001 -0.00033 -0.00034 3.14046 D3 -3.14081 0.00000 0.00000 0.00018 0.00018 -3.14064 D4 -0.00035 0.00000 -0.00001 -0.00022 -0.00024 -0.00058 D5 3.13989 0.00000 -0.00002 -0.00064 -0.00066 3.13923 D6 -0.00140 0.00000 -0.00002 -0.00046 -0.00047 -0.00188 D7 -0.00214 0.00000 -0.00002 -0.00074 -0.00076 -0.00291 D8 3.13975 0.00000 -0.00001 -0.00056 -0.00057 3.13917 D9 -2.15219 0.00002 0.00026 0.00231 0.00257 -2.14962 D10 2.16200 -0.00001 -0.00013 0.00130 0.00117 2.16317 D11 0.00498 0.00001 0.00006 0.00180 0.00186 0.00684 D12 0.98832 0.00002 0.00025 0.00193 0.00217 0.99049 D13 -0.98068 -0.00001 -0.00015 0.00091 0.00077 -0.97991 D14 -3.13770 0.00001 0.00005 0.00141 0.00146 -3.13623 D15 -2.15084 0.00005 -0.00007 -0.00140 -0.00147 -2.15231 D16 2.13646 -0.00007 -0.00007 -0.00341 -0.00349 2.13298 D17 -0.00701 -0.00001 -0.00007 -0.00238 -0.00246 -0.00947 D18 -0.00730 -0.00001 -0.00007 -0.00246 -0.00253 -0.00983 D19 -2.00318 -0.00012 -0.00008 -0.00447 -0.00455 -2.00773 D20 2.13653 -0.00007 -0.00008 -0.00344 -0.00352 2.13301 D21 1.98862 0.00010 -0.00008 -0.00048 -0.00055 1.98807 D22 -0.00726 -0.00001 -0.00008 -0.00249 -0.00257 -0.00983 D23 -2.15074 0.00005 -0.00008 -0.00146 -0.00154 -2.15228 D24 -3.13750 0.00001 0.00004 0.00130 0.00133 -3.13616 D25 0.00521 0.00001 0.00005 0.00166 0.00171 0.00692 D26 -0.98039 -0.00001 -0.00016 0.00075 0.00058 -0.97980 D27 2.16232 -0.00001 -0.00015 0.00111 0.00096 2.16327 D28 0.98859 0.00002 0.00023 0.00177 0.00201 0.99060 D29 -2.15189 0.00002 0.00025 0.00214 0.00238 -2.14951 D30 -0.00059 0.00000 0.00000 -0.00008 -0.00008 -0.00066 D31 3.14070 0.00000 -0.00001 -0.00026 -0.00027 3.14043 D32 -3.14102 0.00000 0.00001 0.00030 0.00031 -3.14071 D33 0.00026 0.00000 0.00000 0.00011 0.00012 0.00038 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.004365 0.001800 NO RMS Displacement 0.001324 0.001200 NO Predicted change in Energy=-2.755168D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280387 0.732848 -0.001653 2 1 0 -2.238148 1.248086 -0.003679 3 6 0 -0.136673 1.430231 -0.001656 4 1 0 -0.156497 2.518734 -0.003304 5 6 0 1.227674 0.780933 0.002505 6 1 0 1.783070 1.150780 0.876273 7 1 0 1.791482 1.156211 -0.863426 8 6 0 1.228582 -0.779541 -0.002745 9 1 0 1.792995 -1.154176 0.863069 10 1 0 1.784242 -1.148722 -0.876628 11 6 0 -0.135005 -1.430426 0.001642 12 1 0 -0.153566 -2.518951 0.003365 13 6 0 -1.279532 -0.734376 0.001743 14 1 0 -2.236690 -1.250731 0.003905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087557 0.000000 3 C 1.339561 2.109355 0.000000 4 H 2.110100 2.438815 1.088685 0.000000 5 C 2.508526 3.497169 1.510976 2.221692 0.000000 6 H 3.214061 4.117521 2.129381 2.531180 1.099419 7 H 3.218426 4.121350 2.129675 2.528023 1.099339 8 C 2.929548 4.016154 2.597502 3.577299 1.560484 9 H 3.708676 4.772025 3.339240 4.247516 2.191987 10 H 3.701059 4.763019 3.332639 4.240212 2.192307 11 C 2.447788 3.405534 2.860659 3.949221 2.597500 12 H 3.441504 4.305357 3.949221 5.037691 3.577299 13 C 1.467229 2.202074 2.447787 3.441505 2.929547 14 H 2.202075 2.498829 3.405534 4.305360 4.016153 6 7 8 9 10 6 H 0.000000 7 H 1.739727 0.000000 8 C 2.192321 2.191977 0.000000 9 H 2.305016 2.884211 1.099339 0.000000 10 H 2.891431 2.304982 1.099420 1.739728 0.000000 11 C 3.332659 3.339219 1.510973 2.129684 2.129372 12 H 4.240219 4.247511 2.221693 2.528004 2.531208 13 C 3.701101 3.708633 2.508525 3.218467 3.214020 14 H 4.763062 4.771981 3.497167 4.121389 4.117480 11 12 13 14 11 C 0.000000 12 H 1.088685 0.000000 13 C 1.339562 2.110097 0.000000 14 H 2.109354 2.438809 1.087557 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 -1.282577 -0.733600 0.001397 2 1 0 -2.240043 -1.249387 0.003268 3 6 0 -0.138465 -1.430328 0.001025 4 1 0 -0.157666 -2.518843 0.002212 5 6 0 1.225511 -0.780248 -0.002952 6 1 0 1.781058 -1.149406 -0.876915 7 1 0 1.789592 -1.155571 0.862780 8 6 0 1.225526 0.780224 0.002961 9 1 0 1.789665 1.155551 -0.862732 10 1 0 1.781034 1.149351 0.876963 11 6 0 -0.138434 1.430330 -0.001056 12 1 0 -0.157618 2.518845 -0.002315 13 6 0 -1.282562 0.733626 -0.001376 14 1 0 -2.240016 1.249434 -0.003253 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053797 4.9555766 2.5673622 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 217.0786797267 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\cyclohexadiene opt+freq b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000045 -0.000002 -0.000027 Ang= -0.01 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) = -233.415880259 A.U. after 7 cycles NFock= 7 Conv=0.56D-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 -0.000093507 -0.000165440 0.000020197 2 1 0.000021026 0.000031544 -0.000005549 3 6 0.000138755 -0.000002534 -0.000017372 4 1 -0.000000132 0.000013358 -0.000015593 5 6 -0.000115669 0.000136119 0.000005183 6 1 0.000008307 0.000013128 0.000026509 7 1 0.000041054 0.000015933 0.000017052 8 6 -0.000114106 -0.000135363 -0.000006505 9 1 0.000040593 -0.000015450 -0.000016426 10 1 0.000008665 -0.000014036 -0.000025764 11 6 0.000136804 0.000002482 0.000017651 12 1 0.000000387 -0.000013507 0.000014073 13 6 -0.000093199 0.000165218 -0.000019229 14 1 0.000021022 -0.000031451 0.000005773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165440 RMS 0.000066331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122939 RMS 0.000029703 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= -3.31D-06 DEPred=-2.76D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 5.8133D-01 3.4820D-02 Trust test= 1.20D+00 RLast= 1.16D-02 DXMaxT set to 3.46D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00361 0.01282 0.01442 0.01648 0.02008 Eigenvalues --- 0.02035 0.02360 0.03448 0.03505 0.05320 Eigenvalues --- 0.06142 0.09953 0.10082 0.10611 0.12541 Eigenvalues --- 0.12946 0.16000 0.16000 0.16005 0.21935 Eigenvalues --- 0.22000 0.22308 0.29922 0.31398 0.32314 Eigenvalues --- 0.32423 0.32528 0.32531 0.32684 0.34931 Eigenvalues --- 0.34950 0.35062 0.35065 0.36571 0.54272 Eigenvalues --- 0.54495 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.69990301D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25140 -0.24800 -0.00340 Iteration 1 RMS(Cart)= 0.00187641 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05518 R2 2.53140 0.00009 0.00017 0.00015 0.00033 2.53173 R3 2.77266 -0.00008 -0.00037 -0.00023 -0.00060 2.77206 R4 2.05732 0.00001 0.00000 0.00003 0.00003 2.05735 R5 2.85533 -0.00008 -0.00025 -0.00015 -0.00039 2.85494 R6 2.07760 0.00003 0.00006 0.00005 0.00011 2.07772 R7 2.07745 0.00001 0.00006 -0.00001 0.00005 2.07750 R8 2.94889 0.00012 0.00014 0.00036 0.00050 2.94939 R9 2.07745 0.00001 0.00005 -0.00001 0.00004 2.07749 R10 2.07760 0.00003 0.00006 0.00005 0.00011 2.07771 R11 2.85533 -0.00008 -0.00024 -0.00014 -0.00038 2.85494 R12 2.05732 0.00001 0.00000 0.00003 0.00003 2.05735 R13 2.53140 0.00009 0.00017 0.00015 0.00032 2.53173 R14 2.05518 0.00000 0.00000 -0.00001 -0.00001 2.05518 A1 2.10048 -0.00004 -0.00044 -0.00024 -0.00068 2.09980 A2 2.06494 0.00004 0.00046 0.00026 0.00072 2.06565 A3 2.11777 0.00000 -0.00002 -0.00002 -0.00004 2.11773 A4 2.10015 -0.00001 -0.00029 -0.00007 -0.00036 2.09979 A5 2.14985 0.00001 0.00006 0.00009 0.00014 2.14999 A6 2.03319 -0.00001 0.00023 -0.00001 0.00022 2.03341 A7 1.88997 0.00000 -0.00016 0.00012 -0.00004 1.88992 A8 1.89044 0.00001 -0.00012 0.00031 0.00019 1.89063 A9 2.01555 -0.00001 -0.00004 -0.00008 -0.00012 2.01542 A10 1.82564 -0.00001 0.00045 -0.00031 0.00014 1.82578 A11 1.91642 0.00001 -0.00003 0.00004 0.00001 1.91642 A12 1.91603 0.00000 -0.00005 -0.00009 -0.00014 1.91589 A13 1.91604 0.00000 -0.00005 -0.00010 -0.00015 1.91589 A14 1.91640 0.00001 -0.00002 0.00005 0.00003 1.91642 A15 2.01555 -0.00001 -0.00004 -0.00008 -0.00013 2.01542 A16 1.82564 -0.00001 0.00046 -0.00031 0.00014 1.82578 A17 1.89046 0.00001 -0.00013 0.00030 0.00017 1.89063 A18 1.88996 0.00000 -0.00016 0.00013 -0.00003 1.88992 A19 2.03320 -0.00001 0.00023 -0.00002 0.00021 2.03341 A20 2.14985 0.00001 0.00006 0.00009 0.00014 2.14999 A21 2.10014 -0.00001 -0.00028 -0.00007 -0.00035 2.09979 A22 2.11777 0.00000 -0.00002 -0.00002 -0.00004 2.11773 A23 2.06494 0.00004 0.00046 0.00026 0.00072 2.06565 A24 2.10048 -0.00004 -0.00044 -0.00024 -0.00068 2.09980 D1 0.00041 0.00000 0.00002 0.00014 0.00016 0.00057 D2 3.14046 0.00000 -0.00009 -0.00044 -0.00053 3.13993 D3 -3.14064 0.00000 0.00004 0.00032 0.00037 -3.14027 D4 -0.00058 0.00000 -0.00006 -0.00026 -0.00032 -0.00090 D5 3.13923 -0.00001 -0.00017 -0.00092 -0.00109 3.13814 D6 -0.00188 -0.00001 -0.00012 -0.00071 -0.00083 -0.00271 D7 -0.00291 0.00000 -0.00019 -0.00109 -0.00129 -0.00419 D8 3.13917 0.00000 -0.00015 -0.00088 -0.00103 3.13814 D9 -2.14962 0.00000 0.00067 0.00254 0.00321 -2.14641 D10 2.16317 0.00001 0.00028 0.00269 0.00297 2.16614 D11 0.00684 0.00001 0.00047 0.00262 0.00310 0.00994 D12 0.99049 0.00000 0.00056 0.00198 0.00254 0.99303 D13 -0.97991 0.00001 0.00018 0.00213 0.00231 -0.97760 D14 -3.13623 0.00001 0.00037 0.00206 0.00243 -3.13380 D15 -2.15231 -0.00002 -0.00038 -0.00384 -0.00422 -2.15653 D16 2.13298 -0.00001 -0.00088 -0.00344 -0.00432 2.12866 D17 -0.00947 -0.00002 -0.00062 -0.00358 -0.00420 -0.01368 D18 -0.00983 -0.00001 -0.00064 -0.00372 -0.00436 -0.01419 D19 -2.00773 0.00000 -0.00115 -0.00331 -0.00446 -2.01218 D20 2.13301 -0.00001 -0.00089 -0.00345 -0.00435 2.12866 D21 1.98807 -0.00002 -0.00014 -0.00412 -0.00427 1.98380 D22 -0.00983 -0.00001 -0.00065 -0.00372 -0.00437 -0.01420 D23 -2.15228 -0.00002 -0.00039 -0.00386 -0.00426 -2.15653 D24 -3.13616 0.00001 0.00034 0.00201 0.00235 -3.13381 D25 0.00692 0.00001 0.00043 0.00258 0.00301 0.00993 D26 -0.97980 0.00001 0.00013 0.00206 0.00220 -0.97761 D27 2.16327 0.00001 0.00023 0.00263 0.00286 2.16613 D28 0.99060 0.00000 0.00052 0.00191 0.00243 0.99303 D29 -2.14951 0.00000 0.00062 0.00248 0.00309 -2.14641 D30 -0.00066 0.00000 -0.00002 -0.00022 -0.00024 -0.00090 D31 3.14043 0.00000 -0.00007 -0.00043 -0.00050 3.13994 D32 -3.14071 0.00000 0.00008 0.00037 0.00045 -3.14026 D33 0.00038 0.00000 0.00003 0.00016 0.00019 0.00057 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.005349 0.001800 NO RMS Displacement 0.001877 0.001200 NO Predicted change in Energy=-5.974847D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280457 0.732688 -0.002497 2 1 0 -2.237844 1.248608 -0.005526 3 6 0 -0.136571 1.430118 -0.002622 4 1 0 -0.156746 2.518630 -0.005222 5 6 0 1.227654 0.781061 0.003546 6 1 0 1.781113 1.149760 0.879103 7 1 0 1.793374 1.157359 -0.860723 8 6 0 1.228564 -0.779668 -0.003794 9 1 0 1.794846 -1.155305 0.860393 10 1 0 1.782320 -1.147720 -0.879435 11 6 0 -0.134906 -1.430314 0.002578 12 1 0 -0.153810 -2.518849 0.005177 13 6 0 -1.279603 -0.734216 0.002630 14 1 0 -2.236388 -1.251251 0.005804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087553 0.000000 3 C 1.339733 2.109100 0.000000 4 H 2.110053 2.438016 1.088702 0.000000 5 C 2.508585 3.496907 1.510768 2.221662 0.000000 6 H 3.213157 4.116352 2.129214 2.532022 1.099480 7 H 3.219524 4.121942 2.129653 2.527431 1.099363 8 C 2.929575 4.016204 2.597451 3.577409 1.560747 9 H 3.710335 4.774013 3.340595 4.249212 2.192124 10 H 3.699400 4.761074 3.331095 4.238673 2.192603 11 C 2.447630 3.405736 2.860437 3.949012 2.597451 12 H 3.441204 4.305467 3.949012 5.037491 3.577409 13 C 1.466913 2.202246 2.447630 3.441203 2.929574 14 H 2.202246 2.499885 3.405737 4.305466 4.016203 6 7 8 9 10 6 H 0.000000 7 H 1.739886 0.000000 8 C 2.192604 2.192125 0.000000 9 H 2.305182 2.882821 1.099362 0.000000 10 H 2.893246 2.305182 1.099479 1.739889 0.000000 11 C 3.331097 3.340599 1.510771 2.129652 2.129216 12 H 4.238675 4.249213 2.221663 2.527431 2.532021 13 C 3.699399 3.710340 2.508587 3.219520 3.213160 14 H 4.761074 4.774018 3.496909 4.121939 4.116355 11 12 13 14 11 C 0.000000 12 H 1.088702 0.000000 13 C 1.339733 2.110055 0.000000 14 H 2.109100 2.438019 1.087553 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 -1.282637 -0.733465 0.002001 2 1 0 -2.239718 -1.249953 0.004706 3 6 0 -0.138338 -1.430219 0.001505 4 1 0 -0.157870 -2.518744 0.003272 5 6 0 1.225502 -0.780352 -0.004269 6 1 0 1.779113 -1.148052 -0.880150 7 1 0 1.791510 -1.156977 0.859668 8 6 0 1.225491 0.780372 0.004268 9 1 0 1.791485 1.157006 -0.859673 10 1 0 1.779096 1.148080 0.880149 11 6 0 -0.138363 1.430217 -0.001502 12 1 0 -0.157911 2.518742 -0.003265 13 6 0 -1.282649 0.733443 -0.002002 14 1 0 -2.239740 1.249915 -0.004707 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0056436 4.9555486 2.5674502 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 217.0800230621 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\cyclohexadiene opt+freq b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000076 -0.000001 -0.000009 Ang= -0.01 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) = -233.415881369 A.U. after 7 cycles NFock= 7 Conv=0.47D-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 0.000057412 0.000113002 0.000027933 2 1 -0.000012081 -0.000026927 -0.000008140 3 6 -0.000080496 -0.000026382 -0.000025586 4 1 0.000021999 0.000003328 -0.000021324 5 6 -0.000027966 0.000005555 0.000008572 6 1 -0.000002533 0.000005790 0.000006894 7 1 0.000043775 0.000008789 0.000054571 8 6 -0.000030573 -0.000005314 -0.000008389 9 1 0.000044397 -0.000008959 -0.000054576 10 1 -0.000002101 -0.000006173 -0.000006987 11 6 -0.000078575 0.000026515 0.000025542 12 1 0.000021650 -0.000003221 0.000021396 13 6 0.000057180 -0.000112946 -0.000028067 14 1 -0.000012088 0.000026942 0.000008161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113002 RMS 0.000039304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061846 RMS 0.000018758 Search for a local minimum. Step number 5 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 5 DE= -1.11D-06 DEPred=-5.97D-07 R= 1.86D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 5.8133D-01 4.8938D-02 Trust test= 1.86D+00 RLast= 1.63D-02 DXMaxT set to 3.46D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00017 0.01283 0.01437 0.01648 0.02006 Eigenvalues --- 0.02034 0.02359 0.03442 0.03506 0.05321 Eigenvalues --- 0.06124 0.09952 0.10075 0.11044 0.12540 Eigenvalues --- 0.15555 0.16000 0.16000 0.18227 0.21935 Eigenvalues --- 0.22000 0.22822 0.30121 0.31398 0.32365 Eigenvalues --- 0.32467 0.32528 0.32531 0.34829 0.34950 Eigenvalues --- 0.35055 0.35065 0.35989 0.44324 0.54271 Eigenvalues --- 1.08381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.58098170D-07. DidBck=T Rises=F RFO-DIIS coefs: -1.32110 3.57193 -1.24447 -0.00636 Iteration 1 RMS(Cart)= 0.00092978 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05518 0.00000 0.00001 -0.00002 -0.00001 2.05517 R2 2.53173 -0.00005 0.00011 0.00065 0.00075 2.53248 R3 2.77206 0.00006 -0.00040 -0.00089 -0.00129 2.77077 R4 2.05735 0.00000 -0.00006 0.00013 0.00008 2.05742 R5 2.85494 0.00001 -0.00033 -0.00048 -0.00081 2.85413 R6 2.07772 0.00001 0.00006 0.00013 0.00019 2.07791 R7 2.07750 -0.00002 0.00018 -0.00002 0.00016 2.07766 R8 2.94939 0.00002 -0.00038 0.00148 0.00111 2.95049 R9 2.07749 -0.00002 0.00018 -0.00002 0.00016 2.07765 R10 2.07771 0.00001 0.00006 0.00013 0.00019 2.07790 R11 2.85494 0.00001 -0.00032 -0.00046 -0.00079 2.85416 R12 2.05735 0.00000 -0.00006 0.00013 0.00008 2.05743 R13 2.53173 -0.00005 0.00011 0.00064 0.00075 2.53248 R14 2.05518 0.00000 0.00001 -0.00002 -0.00001 2.05517 A1 2.09980 0.00003 -0.00057 -0.00091 -0.00148 2.09832 A2 2.06565 -0.00003 0.00056 0.00099 0.00155 2.06721 A3 2.11773 0.00001 0.00001 -0.00009 -0.00007 2.11766 A4 2.09979 0.00003 -0.00054 -0.00023 -0.00077 2.09901 A5 2.14999 -0.00001 -0.00008 0.00039 0.00031 2.15030 A6 2.03341 -0.00002 0.00062 -0.00016 0.00046 2.03387 A7 1.88992 0.00001 -0.00074 0.00072 -0.00002 1.88990 A8 1.89063 0.00001 -0.00109 0.00119 0.00010 1.89073 A9 2.01542 0.00000 0.00011 -0.00035 -0.00025 2.01518 A10 1.82578 -0.00002 0.00188 -0.00150 0.00037 1.82615 A11 1.91642 0.00001 -0.00011 0.00006 -0.00005 1.91637 A12 1.91589 0.00000 0.00014 -0.00022 -0.00009 1.91580 A13 1.91589 0.00000 0.00014 -0.00026 -0.00011 1.91578 A14 1.91642 0.00001 -0.00012 0.00011 -0.00001 1.91641 A15 2.01542 0.00000 0.00010 -0.00035 -0.00025 2.01517 A16 1.82578 -0.00002 0.00190 -0.00151 0.00039 1.82617 A17 1.89063 0.00001 -0.00109 0.00115 0.00006 1.89069 A18 1.88992 0.00000 -0.00075 0.00075 0.00000 1.88992 A19 2.03341 -0.00002 0.00061 -0.00017 0.00044 2.03385 A20 2.14999 0.00000 -0.00008 0.00039 0.00031 2.15030 A21 2.09979 0.00002 -0.00053 -0.00022 -0.00075 2.09904 A22 2.11773 0.00001 0.00001 -0.00009 -0.00008 2.11766 A23 2.06565 -0.00003 0.00056 0.00099 0.00155 2.06721 A24 2.09980 0.00003 -0.00058 -0.00090 -0.00148 2.09832 D1 0.00057 0.00000 -0.00028 0.00033 0.00005 0.00062 D2 3.13993 0.00000 0.00080 -0.00105 -0.00025 3.13969 D3 -3.14027 0.00000 -0.00063 0.00072 0.00009 -3.14018 D4 -0.00090 0.00000 0.00045 -0.00065 -0.00020 -0.00111 D5 3.13814 -0.00001 0.00169 -0.00218 -0.00049 3.13765 D6 -0.00271 -0.00001 0.00133 -0.00166 -0.00034 -0.00305 D7 -0.00419 -0.00001 0.00203 -0.00257 -0.00054 -0.00473 D8 3.13814 -0.00001 0.00167 -0.00205 -0.00038 3.13776 D9 -2.14641 0.00000 -0.00419 0.00581 0.00161 -2.14480 D10 2.16614 0.00002 -0.00546 0.00660 0.00114 2.16728 D11 0.00994 0.00002 -0.00485 0.00621 0.00135 0.01129 D12 0.99303 0.00000 -0.00315 0.00448 0.00133 0.99437 D13 -0.97760 0.00002 -0.00442 0.00528 0.00086 -0.97674 D14 -3.13380 0.00002 -0.00381 0.00488 0.00107 -3.13273 D15 -2.15653 -0.00003 0.00794 -0.00949 -0.00155 -2.15808 D16 2.12866 -0.00001 0.00565 -0.00760 -0.00195 2.12671 D17 -0.01368 -0.00002 0.00667 -0.00843 -0.00175 -0.01543 D18 -0.01419 -0.00002 0.00694 -0.00874 -0.00181 -0.01599 D19 -2.01218 0.00000 0.00465 -0.00685 -0.00220 -2.01439 D20 2.12866 -0.00001 0.00567 -0.00768 -0.00200 2.12666 D21 1.98380 -0.00004 0.00921 -0.01064 -0.00143 1.98237 D22 -0.01420 -0.00002 0.00692 -0.00875 -0.00183 -0.01603 D23 -2.15653 -0.00003 0.00794 -0.00957 -0.00163 -2.15817 D24 -3.13381 0.00002 -0.00379 0.00471 0.00092 -3.13289 D25 0.00993 0.00002 -0.00485 0.00605 0.00120 0.01113 D26 -0.97761 0.00002 -0.00439 0.00503 0.00064 -0.97697 D27 2.16613 0.00002 -0.00546 0.00637 0.00091 2.16705 D28 0.99303 0.00000 -0.00310 0.00422 0.00112 0.99415 D29 -2.14641 0.00000 -0.00417 0.00556 0.00140 -2.14502 D30 -0.00090 0.00000 0.00045 -0.00049 -0.00004 -0.00093 D31 3.13994 0.00000 0.00082 -0.00101 -0.00019 3.13974 D32 -3.14026 0.00000 -0.00065 0.00090 0.00025 -3.14001 D33 0.00057 0.00000 -0.00028 0.00038 0.00009 0.00066 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002579 0.001800 NO RMS Displacement 0.000930 0.001200 YES Predicted change in Energy=-4.365157D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280615 0.732345 -0.002815 2 1 0 -2.237191 1.249750 -0.006258 3 6 0 -0.136335 1.429895 -0.003047 4 1 0 -0.157268 2.518431 -0.006103 5 6 0 1.227656 0.781353 0.003975 6 1 0 1.780176 1.149542 0.880468 7 1 0 1.794104 1.158072 -0.859742 8 6 0 1.228571 -0.779958 -0.004240 9 1 0 1.795496 -1.155984 0.859465 10 1 0 1.781454 -1.147535 -0.880755 11 6 0 -0.134677 -1.430094 0.002945 12 1 0 -0.154320 -2.518656 0.005853 13 6 0 -1.279764 -0.733873 0.003032 14 1 0 -2.235740 -1.252387 0.006633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087547 0.000000 3 C 1.340131 2.108568 0.000000 4 H 2.109982 2.436316 1.088742 0.000000 5 C 2.508758 3.496379 1.510340 2.221612 0.000000 6 H 3.212893 4.115284 2.128898 2.532500 1.099582 7 H 3.220165 4.121673 2.129416 2.527277 1.099449 8 C 2.929688 4.016370 2.597387 3.577698 1.561332 9 H 3.711033 4.774892 3.341057 4.250156 2.192619 10 H 3.698783 4.760382 3.330380 4.238275 2.193182 11 C 2.447314 3.406202 2.859995 3.948600 2.597392 12 H 3.440584 4.305738 3.948601 5.037102 3.577697 13 C 1.466230 2.202616 2.447317 3.440577 2.929686 14 H 2.202615 2.502171 3.406205 4.305726 4.016368 6 7 8 9 10 6 H 0.000000 7 H 1.740287 0.000000 8 C 2.193158 2.192640 0.000000 9 H 2.305672 2.882799 1.099447 0.000000 10 H 2.894559 2.305738 1.099578 1.740296 0.000000 11 C 3.330349 3.341112 1.510356 2.129397 2.128926 12 H 4.238266 4.250170 2.221612 2.527313 2.532443 13 C 3.698699 3.711132 2.508769 3.220074 3.212981 14 H 4.760297 4.774994 3.496392 4.121586 4.115373 11 12 13 14 11 C 0.000000 12 H 1.088743 0.000000 13 C 1.340129 2.109995 0.000000 14 H 2.108567 2.436338 1.087548 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 -1.282785 -0.733169 0.002235 2 1 0 -2.239037 -1.251177 0.005295 3 6 0 -0.138068 -1.430001 0.001730 4 1 0 -0.158318 -2.518553 0.003800 5 6 0 1.225515 -0.780598 -0.004826 6 1 0 1.778186 -1.147644 -0.881703 7 1 0 1.792278 -1.157746 0.858498 8 6 0 1.225452 0.780705 0.004807 9 1 0 1.792062 1.157871 -0.858607 10 1 0 1.778184 1.147833 0.881606 11 6 0 -0.138205 1.429992 -0.001664 12 1 0 -0.158531 2.518544 -0.003581 13 6 0 -1.282854 0.733054 -0.002280 14 1 0 -2.239155 1.250971 -0.005323 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0060743 4.9553918 2.5675644 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 217.0805001021 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\cyclohexadiene opt+freq b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 -0.000003 -0.000018 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) = -233.415880153 A.U. after 7 cycles NFock= 7 Conv=0.43D-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 0.000406883 0.000731849 0.000029061 2 1 -0.000083181 -0.000153875 -0.000009120 3 6 -0.000578999 -0.000103430 -0.000030292 4 1 0.000070022 -0.000021397 -0.000022257 5 6 0.000141300 -0.000264260 0.000010644 6 1 -0.000002569 -0.000017694 -0.000058261 7 1 0.000047335 -0.000016093 0.000125952 8 6 0.000129090 0.000263508 -0.000007399 9 1 0.000050443 0.000014560 -0.000127061 10 1 -0.000001947 0.000018238 0.000056552 11 6 -0.000568372 0.000103901 0.000029375 12 1 0.000067775 0.000022159 0.000025436 13 6 0.000405442 -0.000731186 -0.000031516 14 1 -0.000083222 0.000153720 0.000008886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731849 RMS 0.000237900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385917 RMS 0.000102954 Search for a local minimum. Step number 6 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 5 6 DE= 1.22D-06 DEPred=-4.37D-06 R=-2.79D-01 Trust test=-2.79D-01 RLast= 7.97D-03 DXMaxT set to 1.73D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00027 0.01282 0.01437 0.01647 0.02004 Eigenvalues --- 0.02035 0.02358 0.03445 0.03508 0.05322 Eigenvalues --- 0.06051 0.09949 0.10076 0.10175 0.12537 Eigenvalues --- 0.12554 0.16000 0.16000 0.16113 0.21935 Eigenvalues --- 0.22000 0.22356 0.30067 0.31398 0.32201 Eigenvalues --- 0.32451 0.32529 0.32531 0.33124 0.34945 Eigenvalues --- 0.34951 0.35058 0.35065 0.37429 0.54271 Eigenvalues --- 0.55671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.87951714D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92062 -4.86436 3.67419 0.26906 0.00048 Iteration 1 RMS(Cart)= 0.00689641 RMS(Int)= 0.00002393 Iteration 2 RMS(Cart)= 0.00002952 RMS(Int)= 0.00000307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05517 0.00000 0.00002 -0.00001 0.00000 2.05517 R2 2.53248 -0.00039 -0.00078 -0.00010 -0.00088 2.53160 R3 2.77077 0.00037 0.00154 -0.00001 0.00154 2.77231 R4 2.05742 -0.00002 -0.00006 -0.00001 -0.00007 2.05736 R5 2.85413 0.00020 0.00107 -0.00020 0.00088 2.85501 R6 2.07791 -0.00005 -0.00035 0.00004 -0.00031 2.07760 R7 2.07766 -0.00008 -0.00009 0.00003 -0.00006 2.07760 R8 2.95049 -0.00021 -0.00112 0.00002 -0.00110 2.94939 R9 2.07765 -0.00008 -0.00009 0.00004 -0.00005 2.07760 R10 2.07790 -0.00005 -0.00034 0.00004 -0.00030 2.07760 R11 2.85416 0.00020 0.00105 -0.00020 0.00085 2.85501 R12 2.05743 -0.00002 -0.00006 -0.00001 -0.00007 2.05736 R13 2.53248 -0.00038 -0.00077 -0.00010 -0.00087 2.53160 R14 2.05517 0.00000 0.00002 -0.00001 0.00000 2.05517 A1 2.09832 0.00017 0.00178 -0.00004 0.00175 2.10007 A2 2.06721 -0.00019 -0.00188 0.00002 -0.00185 2.06535 A3 2.11766 0.00002 0.00009 0.00001 0.00010 2.11776 A4 2.09901 0.00009 0.00100 0.00003 0.00103 2.10004 A5 2.15030 -0.00004 -0.00032 -0.00003 -0.00036 2.14994 A6 2.03387 -0.00005 -0.00067 0.00000 -0.00067 2.03320 A7 1.88990 0.00002 0.00033 0.00010 0.00043 1.89033 A8 1.89073 0.00002 -0.00052 0.00010 -0.00041 1.89032 A9 2.01518 0.00002 0.00030 0.00002 0.00030 2.01548 A10 1.82615 -0.00003 -0.00066 -0.00005 -0.00071 1.82544 A11 1.91637 0.00000 -0.00006 -0.00009 -0.00014 1.91623 A12 1.91580 -0.00002 0.00051 -0.00008 0.00042 1.91623 A13 1.91578 -0.00002 0.00054 -0.00009 0.00046 1.91623 A14 1.91641 -0.00001 -0.00011 -0.00008 -0.00019 1.91622 A15 2.01517 0.00002 0.00031 0.00002 0.00031 2.01548 A16 1.82617 -0.00003 -0.00068 -0.00005 -0.00073 1.82544 A17 1.89069 0.00002 -0.00047 0.00010 -0.00036 1.89033 A18 1.88992 0.00002 0.00030 0.00010 0.00041 1.89033 A19 2.03385 -0.00005 -0.00065 0.00000 -0.00065 2.03320 A20 2.15030 -0.00004 -0.00032 -0.00003 -0.00036 2.14994 A21 2.09904 0.00009 0.00098 0.00003 0.00101 2.10004 A22 2.11766 0.00002 0.00010 0.00001 0.00011 2.11776 A23 2.06721 -0.00019 -0.00188 0.00002 -0.00185 2.06536 A24 2.09832 0.00017 0.00178 -0.00003 0.00175 2.10007 D1 0.00062 0.00000 -0.00062 0.00000 -0.00061 0.00000 D2 3.13969 0.00000 0.00194 -0.00003 0.00191 -3.14158 D3 -3.14018 0.00000 -0.00141 0.00000 -0.00141 -3.14159 D4 -0.00111 0.00000 0.00115 -0.00003 0.00112 0.00002 D5 3.13765 -0.00001 0.00401 -0.00004 0.00397 -3.14156 D6 -0.00305 -0.00001 0.00308 -0.00002 0.00306 0.00002 D7 -0.00473 -0.00001 0.00479 -0.00004 0.00475 0.00002 D8 3.13776 -0.00001 0.00387 -0.00002 0.00384 -3.14158 D9 -2.14480 0.00000 -0.01186 0.00013 -0.01172 -2.15652 D10 2.16728 0.00002 -0.01099 0.00009 -0.01090 2.15638 D11 0.01129 0.00002 -0.01146 0.00011 -0.01136 -0.00007 D12 0.99437 0.00000 -0.00939 0.00010 -0.00928 0.98508 D13 -0.97674 0.00002 -0.00852 0.00006 -0.00846 -0.98520 D14 -3.13273 0.00002 -0.00899 0.00008 -0.00891 3.14154 D15 -2.15808 -0.00005 0.01560 -0.00020 0.01539 -2.14269 D16 2.12671 0.00000 0.01617 -0.00005 0.01612 2.14283 D17 -0.01543 -0.00003 0.01563 -0.00013 0.01551 0.00008 D18 -0.01599 -0.00002 0.01621 -0.00013 0.01608 0.00008 D19 -2.01439 0.00003 0.01678 0.00003 0.01681 -1.99758 D20 2.12666 0.00000 0.01624 -0.00005 0.01619 2.14285 D21 1.98237 -0.00007 0.01566 -0.00029 0.01538 1.99774 D22 -0.01603 -0.00002 0.01623 -0.00013 0.01611 0.00008 D23 -2.15817 -0.00005 0.01569 -0.00021 0.01549 -2.14268 D24 -3.13289 0.00002 -0.00879 0.00005 -0.00874 3.14156 D25 0.01113 0.00002 -0.01125 0.00007 -0.01117 -0.00005 D26 -0.97697 0.00002 -0.00823 0.00003 -0.00820 -0.98517 D27 2.16705 0.00003 -0.01068 0.00005 -0.01064 2.15641 D28 0.99415 0.00000 -0.00911 0.00007 -0.00904 0.98511 D29 -2.14502 0.00000 -0.01156 0.00009 -0.01147 -2.15649 D30 -0.00093 0.00000 0.00092 0.00001 0.00093 -0.00001 D31 3.13974 0.00000 0.00186 0.00000 0.00186 -3.14159 D32 -3.14001 0.00000 -0.00163 0.00003 -0.00159 3.14158 D33 0.00066 0.00000 -0.00068 0.00001 -0.00067 -0.00001 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.019774 0.001800 NO RMS Displacement 0.006896 0.001200 NO Predicted change in Energy=-3.731884D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280469 0.732757 0.000327 2 1 0 -2.238006 1.248397 0.000597 3 6 0 -0.136658 1.430183 0.000492 4 1 0 -0.156583 2.518707 0.000897 5 6 0 1.227593 0.781071 0.000127 6 1 0 1.787429 1.153386 0.870004 7 1 0 1.787216 1.153942 -0.869649 8 6 0 1.228502 -0.779678 -0.000372 9 1 0 1.788701 -1.151901 0.869311 10 1 0 1.788630 -1.151336 -0.870343 11 6 0 -0.134993 -1.430379 -0.000528 12 1 0 -0.153649 -2.518925 -0.000909 13 6 0 -1.279614 -0.734285 -0.000209 14 1 0 -2.236551 -1.251041 -0.000334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087549 0.000000 3 C 1.339666 2.109196 0.000000 4 H 2.110150 2.438444 1.088706 0.000000 5 C 2.508527 3.496966 1.510804 2.221558 0.000000 6 H 3.216405 4.119348 2.129503 2.529552 1.099419 7 H 3.216357 4.119304 2.129495 2.529583 1.099419 8 C 2.929573 4.016189 2.597528 3.577402 1.560749 9 H 3.704979 4.767648 3.336018 4.244012 2.192420 10 H 3.705029 4.767710 3.336065 4.244069 2.192413 11 C 2.447708 3.405658 2.860562 3.949145 2.597527 12 H 3.441389 4.305492 3.949145 5.037633 3.577402 13 C 1.467043 2.202169 2.447708 3.441389 2.929572 14 H 2.202169 2.499439 3.405658 4.305492 4.016188 6 7 8 9 10 6 H 0.000000 7 H 1.739654 0.000000 8 C 2.192417 2.192417 0.000000 9 H 2.305288 2.888061 1.099419 0.000000 10 H 2.888001 2.305278 1.099419 1.739654 0.000000 11 C 3.336071 3.336011 1.510804 2.129499 2.129499 12 H 4.244071 4.244010 2.221559 2.529577 2.529558 13 C 3.705041 3.704967 2.508527 3.216369 3.216393 14 H 4.767721 4.767636 3.496966 4.119315 4.119337 11 12 13 14 11 C 0.000000 12 H 1.088706 0.000000 13 C 1.339666 2.110150 0.000000 14 H 2.109196 2.438444 1.087549 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 -1.282620 -0.733518 -0.000008 2 1 0 -2.239859 -1.249713 -0.000026 3 6 0 -0.138406 -1.430281 -0.000012 4 1 0 -0.157700 -2.518816 -0.000034 5 6 0 1.225469 -0.780378 0.000025 6 1 0 1.785457 -1.152674 -0.869763 7 1 0 1.785372 -1.152620 0.869891 8 6 0 1.225474 0.780371 -0.000023 9 1 0 1.785393 1.152614 -0.869878 10 1 0 1.785450 1.152658 0.869776 11 6 0 -0.138397 1.430282 0.000004 12 1 0 -0.157685 2.518817 0.000005 13 6 0 -1.282616 0.733525 0.000014 14 1 0 -2.239851 1.249726 0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0053370 4.9556372 2.5673500 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 217.0779932545 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\cyclohexadiene opt+freq b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000282 0.000003 0.000024 Ang= 0.03 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) = -233.415879439 A.U. after 8 cycles NFock= 8 Conv=0.25D-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 -0.000000085 0.000004384 0.000000084 2 1 -0.000002266 -0.000001875 -0.000000017 3 6 0.000009630 -0.000005580 0.000000579 4 1 -0.000002011 0.000000345 -0.000000182 5 6 -0.000012988 0.000014823 -0.000000254 6 1 0.000003802 -0.000002730 -0.000001226 7 1 0.000004001 -0.000002684 0.000000923 8 6 -0.000013452 -0.000014778 -0.000000408 9 1 0.000003843 0.000002795 -0.000000709 10 1 0.000004107 0.000002573 0.000001412 11 6 0.000009946 0.000005551 -0.000000149 12 1 -0.000002036 -0.000000344 -0.000000279 13 6 -0.000000230 -0.000004383 0.000000270 14 1 -0.000002262 0.000001905 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014823 RMS 0.000005351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006535 RMS 0.000002057 Search for a local minimum. Step number 7 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 5 6 7 DE= 7.14D-07 DEPred=-3.73D-06 R=-1.91D-01 Trust test=-1.91D-01 RLast= 6.00D-02 DXMaxT set to 8.64D-02 ITU= -1 -1 1 1 1 1 0 Eigenvalues --- -0.00133 0.01280 0.01436 0.01648 0.01887 Eigenvalues --- 0.02006 0.02034 0.02360 0.03439 0.03505 Eigenvalues --- 0.05320 0.09953 0.10076 0.11049 0.12541 Eigenvalues --- 0.12845 0.15201 0.16000 0.16000 0.20992 Eigenvalues --- 0.21934 0.22000 0.26703 0.31398 0.31956 Eigenvalues --- 0.32428 0.32497 0.32529 0.32531 0.34887 Eigenvalues --- 0.34950 0.35061 0.35065 0.36287 0.53061 Eigenvalues --- 0.54272 Use linear search instead of GDIIS. RFO step: Lambda=-1.33425034D-03 EMin=-1.33424736D-03 I= 1 Eig= -1.33D-03 Dot1= 2.20D-08 I= 1 Stepn= 2.16D-01 RXN= 2.16D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.20D-08. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.16D-01 in eigenvector direction(s). Step.Grad= -1.96D-08. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.02489269 RMS(Int)= 0.00031806 Iteration 2 RMS(Cart)= 0.00038368 RMS(Int)= 0.00009147 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05517 0.00000 0.00000 0.00011 0.00011 2.05528 R2 2.53160 0.00000 0.00000 -0.00009 -0.00004 2.53156 R3 2.77231 0.00000 0.00000 0.00080 0.00088 2.77319 R4 2.05736 0.00000 0.00000 -0.00012 -0.00012 2.05724 R5 2.85501 -0.00001 0.00000 0.00143 0.00139 2.85640 R6 2.07760 0.00000 0.00000 -0.00084 -0.00084 2.07676 R7 2.07760 0.00000 0.00000 0.00036 0.00036 2.07796 R8 2.94939 0.00001 0.00000 -0.00179 -0.00188 2.94751 R9 2.07760 0.00000 0.00000 0.00035 0.00035 2.07795 R10 2.07760 0.00000 0.00000 -0.00084 -0.00084 2.07676 R11 2.85501 -0.00001 0.00000 0.00143 0.00139 2.85640 R12 2.05736 0.00000 0.00000 -0.00012 -0.00012 2.05724 R13 2.53160 0.00000 0.00000 -0.00009 -0.00004 2.53156 R14 2.05517 0.00000 0.00000 0.00011 0.00011 2.05528 A1 2.10007 0.00000 0.00000 0.00099 0.00103 2.10110 A2 2.06535 0.00000 0.00000 -0.00095 -0.00091 2.06444 A3 2.11776 0.00000 0.00000 -0.00004 -0.00012 2.11764 A4 2.10004 0.00000 0.00000 -0.00010 -0.00001 2.10004 A5 2.14994 0.00000 0.00000 -0.00018 -0.00041 2.14954 A6 2.03320 0.00000 0.00000 0.00029 0.00038 2.03358 A7 1.89033 0.00000 0.00000 -0.00010 0.00002 1.89036 A8 1.89032 0.00000 0.00000 -0.00276 -0.00264 1.88768 A9 2.01548 0.00000 0.00000 0.00022 -0.00016 2.01532 A10 1.82544 0.00000 0.00000 0.00205 0.00200 1.82744 A11 1.91623 0.00000 0.00000 -0.00096 -0.00085 1.91538 A12 1.91623 0.00000 0.00000 0.00171 0.00182 1.91804 A13 1.91623 0.00000 0.00000 0.00176 0.00187 1.91810 A14 1.91622 0.00000 0.00000 -0.00103 -0.00093 1.91530 A15 2.01548 0.00000 0.00000 0.00021 -0.00017 2.01531 A16 1.82544 0.00000 0.00000 0.00207 0.00202 1.82746 A17 1.89033 0.00000 0.00000 -0.00273 -0.00261 1.88772 A18 1.89033 0.00000 0.00000 -0.00012 0.00000 1.89033 A19 2.03320 0.00000 0.00000 0.00030 0.00039 2.03359 A20 2.14994 0.00000 0.00000 -0.00018 -0.00040 2.14954 A21 2.10004 0.00000 0.00000 -0.00012 -0.00002 2.10002 A22 2.11776 0.00000 0.00000 -0.00003 -0.00012 2.11765 A23 2.06536 0.00000 0.00000 -0.00095 -0.00091 2.06445 A24 2.10007 0.00000 0.00000 0.00098 0.00103 2.10109 D1 0.00000 0.00000 0.00000 -0.00219 -0.00219 -0.00219 D2 -3.14158 0.00000 0.00000 0.00651 0.00650 -3.13508 D3 -3.14159 0.00000 0.00000 -0.00469 -0.00469 3.13691 D4 0.00002 0.00000 0.00000 0.00400 0.00400 0.00401 D5 -3.14156 0.00000 0.00000 0.01466 0.01466 -3.12691 D6 0.00002 0.00000 0.00000 0.01206 0.01206 0.01207 D7 0.00002 0.00000 0.00000 0.01712 0.01711 0.01713 D8 -3.14158 0.00000 0.00000 0.01451 0.01451 -3.12707 D9 -2.15652 0.00000 0.00000 -0.03997 -0.03994 -2.19646 D10 2.15638 0.00000 0.00000 -0.04093 -0.04096 2.11542 D11 -0.00007 0.00000 0.00000 -0.04116 -0.04115 -0.04122 D12 0.98508 0.00000 0.00000 -0.03159 -0.03156 0.95353 D13 -0.98520 0.00000 0.00000 -0.03255 -0.03258 -1.01779 D14 3.14154 0.00000 0.00000 -0.03277 -0.03277 3.10876 D15 -2.14269 0.00000 0.00000 0.05846 0.05849 -2.08420 D16 2.14283 0.00000 0.00000 0.05556 0.05553 2.19836 D17 0.00008 0.00000 0.00000 0.05639 0.05639 0.05646 D18 0.00008 0.00000 0.00000 0.05772 0.05772 0.05780 D19 -1.99758 0.00000 0.00000 0.05483 0.05477 -1.94281 D20 2.14285 0.00000 0.00000 0.05566 0.05562 2.19847 D21 1.99774 0.00000 0.00000 0.06061 0.06067 2.05841 D22 0.00008 0.00000 0.00000 0.05771 0.05771 0.05779 D23 -2.14268 0.00000 0.00000 0.05854 0.05857 -2.08411 D24 3.14156 0.00000 0.00000 -0.03252 -0.03252 3.10904 D25 -0.00005 0.00000 0.00000 -0.04085 -0.04085 -0.04089 D26 -0.98517 0.00000 0.00000 -0.03221 -0.03224 -1.01742 D27 2.15641 0.00000 0.00000 -0.04054 -0.04057 2.11584 D28 0.98511 0.00000 0.00000 -0.03122 -0.03119 0.95393 D29 -2.15649 0.00000 0.00000 -0.03955 -0.03951 -2.19600 D30 -0.00001 0.00000 0.00000 0.00368 0.00367 0.00367 D31 -3.14159 0.00000 0.00000 0.00634 0.00633 -3.13526 D32 3.14158 0.00000 0.00000 -0.00495 -0.00496 3.13662 D33 -0.00001 0.00000 0.00000 -0.00230 -0.00230 -0.00231 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.069928 0.001800 NO RMS Displacement 0.024887 0.001200 NO Predicted change in Energy=-3.072638D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280045 0.732900 0.011691 2 1 0 -2.238085 1.247537 0.025724 3 6 0 -0.136211 1.430240 0.013046 4 1 0 -0.156041 2.518624 0.026157 5 6 0 1.228265 0.780446 -0.014028 6 1 0 1.811709 1.167206 0.833175 7 1 0 1.760926 1.139098 -0.906654 8 6 0 1.229180 -0.779060 0.013804 9 1 0 1.762533 -1.137145 0.906235 10 1 0 1.812810 -1.165055 -0.833621 11 6 0 -0.134546 -1.430438 -0.012956 12 1 0 -0.153128 -2.518848 -0.025799 13 6 0 -1.279190 -0.734424 -0.011702 14 1 0 -2.236629 -1.250180 -0.025661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087607 0.000000 3 C 1.339642 2.109838 0.000000 4 H 2.110073 2.439379 1.088644 0.000000 5 C 2.508892 3.497904 1.511542 2.222427 0.000000 6 H 3.228375 4.130286 2.129834 2.519852 1.098974 7 H 3.202478 4.107698 2.128319 2.539290 1.099609 8 C 2.929546 4.016113 2.597171 3.576830 1.559755 9 H 3.681652 4.739932 3.315793 4.221388 2.193053 10 H 3.725928 4.792580 3.354264 4.264398 2.190526 11 C 2.448021 3.405572 2.860797 3.949315 2.597165 12 H 3.441688 4.305271 3.949316 5.037742 3.576833 13 C 1.467511 2.202056 2.448016 3.441689 2.929534 14 H 2.202056 2.498246 3.405569 4.305277 4.016100 6 7 8 9 10 6 H 0.000000 7 H 1.740796 0.000000 8 C 2.190584 2.193017 0.000000 9 H 2.306033 2.909957 1.099602 0.000000 10 H 2.866645 2.305894 1.098975 1.740807 0.000000 11 C 3.354340 3.315724 1.511542 2.128343 2.129816 12 H 4.264436 4.221384 2.222433 2.539203 2.519969 13 C 3.726080 3.681485 2.508897 3.202635 3.228228 14 H 4.792743 4.739751 3.497905 4.107859 4.130133 11 12 13 14 11 C 0.000000 12 H 1.088645 0.000000 13 C 1.339644 2.110067 0.000000 14 H 2.109835 2.439363 1.087606 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 -1.282578 -0.733657 -0.008125 2 1 0 -2.240341 -1.248872 -0.019630 3 6 0 -0.138368 -1.430379 -0.006185 4 1 0 -0.157612 -2.518824 -0.014057 5 6 0 1.225759 -0.779727 0.017689 6 1 0 1.809369 -1.170245 -0.827674 7 1 0 1.758659 -1.133791 0.912002 8 6 0 1.225831 0.779628 -0.017648 9 1 0 1.758947 1.133701 -0.911820 10 1 0 1.809296 1.170011 0.827879 11 6 0 -0.138244 1.430392 0.006049 12 1 0 -0.157413 2.518841 0.013655 13 6 0 -1.282513 0.733763 0.008205 14 1 0 -2.240229 1.249063 0.019733 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0054739 4.9546862 2.5676110 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 217.0728302817 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\cyclohexadiene opt+freq b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001014 0.000005 0.000020 Ang= 0.12 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) = -233.415910916 A.U. after 9 cycles NFock= 9 Conv=0.76D-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 -0.000031574 -0.000320835 -0.000072990 2 1 0.000078271 0.000066874 0.000025512 3 6 0.000128205 -0.000206655 0.000104806 4 1 0.000040286 0.000032312 0.000067108 5 6 -0.000594087 0.000497298 -0.000013947 6 1 0.000313000 0.000041718 -0.000155802 7 1 0.000065590 -0.000041014 -0.000039774 8 6 -0.000595295 -0.000493521 0.000011405 9 1 0.000067462 0.000042063 0.000043389 10 1 0.000313528 -0.000046776 0.000159194 11 6 0.000125618 0.000207107 -0.000108787 12 1 0.000041628 -0.000031804 -0.000072627 13 6 -0.000030591 0.000320002 0.000074887 14 1 0.000077959 -0.000066769 -0.000022374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595295 RMS 0.000210465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000303451 RMS 0.000091351 Search for a local minimum. Step number 8 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 3 4 6 7 5 8 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00153 0.00647 0.01290 0.01436 0.01648 Eigenvalues --- 0.02007 0.02033 0.02361 0.03445 0.03510 Eigenvalues --- 0.05319 0.07714 0.09951 0.10073 0.12531 Eigenvalues --- 0.12541 0.15999 0.16000 0.17112 0.20189 Eigenvalues --- 0.21928 0.22000 0.29879 0.31396 0.32174 Eigenvalues --- 0.32476 0.32528 0.32531 0.32602 0.34905 Eigenvalues --- 0.34950 0.35042 0.35065 0.52672 0.54269 Eigenvalues --- 2.76814 RFO step: Lambda=-1.59417142D-03 EMin=-1.52737547D-03 I= 1 Eig= -1.53D-03 Dot1= -7.04D-05 I= 1 Stepn= -2.16D-01 RXN= 2.16D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.04D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.16D-01 in eigenvector direction(s). Step.Grad= 5.83D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.02523576 RMS(Int)= 0.00032642 Iteration 2 RMS(Cart)= 0.00039096 RMS(Int)= 0.00009599 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05528 -0.00004 0.00000 0.00026 0.00026 2.05554 R2 2.53156 -0.00003 0.00000 0.00106 0.00111 2.53267 R3 2.77319 -0.00023 0.00000 -0.00576 -0.00567 2.76752 R4 2.05724 0.00003 0.00000 -0.00068 -0.00068 2.05656 R5 2.85640 -0.00028 0.00000 0.00234 0.00230 2.85870 R6 2.07676 0.00006 0.00000 -0.00165 -0.00165 2.07511 R7 2.07796 0.00005 0.00000 -0.00050 -0.00050 2.07746 R8 2.94751 0.00030 0.00000 -0.00627 -0.00636 2.94115 R9 2.07795 0.00005 0.00000 -0.00051 -0.00051 2.07743 R10 2.07676 0.00006 0.00000 -0.00169 -0.00169 2.07507 R11 2.85640 -0.00028 0.00000 0.00240 0.00236 2.85876 R12 2.05724 0.00003 0.00000 -0.00069 -0.00069 2.05655 R13 2.53156 -0.00003 0.00000 0.00105 0.00110 2.53266 R14 2.05528 -0.00004 0.00000 0.00027 0.00027 2.05554 A1 2.10110 -0.00011 0.00000 -0.00342 -0.00337 2.09772 A2 2.06444 0.00009 0.00000 0.00544 0.00548 2.06992 A3 2.11764 0.00002 0.00000 -0.00203 -0.00211 2.11553 A4 2.10004 0.00002 0.00000 -0.00570 -0.00560 2.09443 A5 2.14954 0.00003 0.00000 0.00316 0.00293 2.15246 A6 2.03358 -0.00006 0.00000 0.00249 0.00259 2.03617 A7 1.89036 0.00010 0.00000 0.00755 0.00770 1.89805 A8 1.88768 0.00010 0.00000 0.00509 0.00516 1.89284 A9 2.01532 -0.00005 0.00000 -0.00248 -0.00285 2.01247 A10 1.82744 -0.00009 0.00000 0.00170 0.00161 1.82905 A11 1.91538 -0.00003 0.00000 -0.00697 -0.00689 1.90849 A12 1.91804 -0.00003 0.00000 -0.00422 -0.00409 1.91396 A13 1.91810 -0.00003 0.00000 -0.00429 -0.00416 1.91394 A14 1.91530 -0.00002 0.00000 -0.00689 -0.00681 1.90849 A15 2.01531 -0.00005 0.00000 -0.00250 -0.00287 2.01244 A16 1.82746 -0.00009 0.00000 0.00179 0.00170 1.82916 A17 1.88772 0.00010 0.00000 0.00496 0.00502 1.89274 A18 1.89033 0.00010 0.00000 0.00761 0.00776 1.89809 A19 2.03359 -0.00006 0.00000 0.00243 0.00253 2.03612 A20 2.14954 0.00003 0.00000 0.00315 0.00292 2.15246 A21 2.10002 0.00002 0.00000 -0.00564 -0.00554 2.09448 A22 2.11765 0.00002 0.00000 -0.00203 -0.00211 2.11553 A23 2.06445 0.00009 0.00000 0.00544 0.00548 2.06992 A24 2.10109 -0.00011 0.00000 -0.00341 -0.00337 2.09772 D1 -0.00219 0.00000 0.00000 -0.00230 -0.00231 -0.00450 D2 -3.13508 0.00001 0.00000 0.00616 0.00615 -3.12893 D3 3.13691 -0.00001 0.00000 -0.00508 -0.00511 3.13180 D4 0.00401 0.00000 0.00000 0.00338 0.00336 0.00737 D5 -3.12691 0.00003 0.00000 0.01457 0.01456 -3.11235 D6 0.01207 0.00002 0.00000 0.01209 0.01206 0.02413 D7 0.01713 0.00003 0.00000 0.01731 0.01733 0.03446 D8 -3.12707 0.00003 0.00000 0.01483 0.01482 -3.11225 D9 -2.19646 -0.00006 0.00000 -0.03555 -0.03555 -2.23201 D10 2.11542 -0.00005 0.00000 -0.04382 -0.04392 2.07149 D11 -0.04122 -0.00006 0.00000 -0.04053 -0.04059 -0.08180 D12 0.95353 -0.00005 0.00000 -0.02735 -0.02731 0.92621 D13 -1.01779 -0.00004 0.00000 -0.03562 -0.03568 -1.05347 D14 3.10876 -0.00005 0.00000 -0.03233 -0.03235 3.07642 D15 -2.08420 0.00001 0.00000 0.05459 0.05457 -2.02963 D16 2.19836 0.00015 0.00000 0.05871 0.05863 2.25699 D17 0.05646 0.00008 0.00000 0.05592 0.05583 0.11229 D18 0.05780 0.00008 0.00000 0.05724 0.05723 0.11503 D19 -1.94281 0.00022 0.00000 0.06136 0.06129 -1.88153 D20 2.19847 0.00015 0.00000 0.05857 0.05849 2.25696 D21 2.05841 -0.00006 0.00000 0.05300 0.05306 2.11147 D22 0.05779 0.00008 0.00000 0.05713 0.05711 0.11491 D23 -2.08411 0.00001 0.00000 0.05433 0.05432 -2.02979 D24 3.10904 -0.00005 0.00000 -0.03270 -0.03272 3.07631 D25 -0.04089 -0.00006 0.00000 -0.04088 -0.04094 -0.08183 D26 -1.01742 -0.00004 0.00000 -0.03621 -0.03627 -1.05369 D27 2.11584 -0.00006 0.00000 -0.04439 -0.04449 2.07135 D28 0.95393 -0.00005 0.00000 -0.02787 -0.02783 0.92609 D29 -2.19600 -0.00007 0.00000 -0.03605 -0.03605 -2.23205 D30 0.00367 0.00000 0.00000 0.00375 0.00373 0.00740 D31 -3.13526 0.00001 0.00000 0.00627 0.00626 -3.12900 D32 3.13662 -0.00001 0.00000 -0.00468 -0.00471 3.13191 D33 -0.00231 0.00000 0.00000 -0.00216 -0.00218 -0.00449 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.071770 0.001800 NO RMS Displacement 0.025262 0.001200 NO Predicted change in Energy=-1.055013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.282325 0.731122 0.023246 2 1 0 -2.237596 1.250605 0.051274 3 6 0 -0.136645 1.426554 0.025347 4 1 0 -0.160362 2.514278 0.050914 5 6 0 1.229167 0.778382 -0.028173 6 1 0 1.839421 1.172484 0.795293 7 1 0 1.738910 1.115878 -0.941854 8 6 0 1.230096 -0.776996 0.027899 9 1 0 1.740252 -1.113866 0.941565 10 1 0 1.840689 -1.170366 -0.795642 11 6 0 -0.135005 -1.426764 -0.025383 12 1 0 -0.157413 -2.514511 -0.051050 13 6 0 -1.281484 -0.732657 -0.023049 14 1 0 -2.236159 -1.253243 -0.050975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087745 0.000000 3 C 1.340229 2.108465 0.000000 4 H 2.106945 2.431414 1.088283 0.000000 5 C 2.512464 3.499679 1.512757 2.224945 0.000000 6 H 3.245945 4.145086 2.135932 2.520643 1.098100 7 H 3.194889 4.100860 2.133003 2.558973 1.099342 8 C 2.930308 4.017039 2.592995 3.573009 1.556389 9 H 3.658314 4.712390 3.288759 4.191542 2.186825 10 H 3.746926 4.817756 3.365689 4.277554 2.181877 11 C 2.444418 3.405153 2.853769 3.941862 2.592999 12 H 3.435852 4.302758 3.941860 5.029823 3.572992 13 C 1.464511 2.202953 2.444420 3.435837 2.930297 14 H 2.202955 2.505935 3.405157 4.302735 4.017027 6 7 8 9 10 6 H 0.000000 7 H 1.740973 0.000000 8 C 2.181890 2.186844 0.000000 9 H 2.293170 2.918737 1.099329 0.000000 10 H 2.831965 2.293174 1.098082 1.741025 0.000000 11 C 3.365704 3.288846 1.512792 2.132952 2.135980 12 H 4.277567 4.191574 2.224943 2.558949 2.520626 13 C 3.746905 3.658424 2.512488 3.194791 3.245991 14 H 4.817746 4.712491 3.499708 4.100781 4.145129 11 12 13 14 11 C 0.000000 12 H 1.088280 0.000000 13 C 1.340225 2.106970 0.000000 14 H 2.108462 2.431457 1.087747 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 -1.284349 -0.732189 -0.016312 2 1 0 -2.239273 -1.252552 -0.039391 3 6 0 -0.138202 -1.426842 -0.012018 4 1 0 -0.161190 -2.514774 -0.027411 5 6 0 1.227180 -0.777283 0.035308 6 1 0 1.837625 -1.178659 -0.784494 7 1 0 1.737229 -1.105877 0.952057 8 6 0 1.227059 0.777504 -0.035306 9 1 0 1.736907 1.106157 -0.952130 10 1 0 1.837460 1.178967 0.784463 11 6 0 -0.138474 1.426826 0.012027 12 1 0 -0.161610 2.514750 0.027523 13 6 0 -1.284487 0.731959 0.016292 14 1 0 -2.239509 1.252142 0.039439 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0279449 4.9408665 2.5709154 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 217.1591682624 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= 1.03D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\cyclohexadiene opt+freq b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001056 -0.000007 -0.000066 Ang= 0.12 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) = -233.415958097 A.U. after 10 cycles NFock= 10 Conv=0.63D-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 0.000722083 0.001359094 -0.000140120 2 1 0.000032208 -0.000279530 0.000037289 3 6 0.000455896 0.000485787 0.000181105 4 1 0.000441682 0.000326670 0.000150688 5 6 -0.001393031 0.000744117 -0.000046691 6 1 0.000133822 0.001024123 -0.000096637 7 1 -0.000393602 0.000838182 -0.000341353 8 6 -0.001427094 -0.000738627 0.000058259 9 1 -0.000378819 -0.000841278 0.000341159 10 1 0.000140125 -0.001031578 0.000094450 11 6 0.000477468 -0.000478923 -0.000192769 12 1 0.000436806 -0.000327970 -0.000148151 13 6 0.000720163 -0.001360080 0.000137062 14 1 0.000032294 0.000280015 -0.000034290 ------------------------------------------------------------------- Cartesian Forces: Max 0.001427094 RMS 0.000612274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002813254 RMS 0.000602480 Search for a local minimum. Step number 9 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 6 7 5 8 9 ITU= 0 0 -1 -1 1 1 1 1 0 Eigenvalues --- -0.01338 0.00045 0.01284 0.01433 0.01644 Eigenvalues --- 0.02001 0.02036 0.02358 0.03471 0.03526 Eigenvalues --- 0.05350 0.09083 0.09900 0.10036 0.12284 Eigenvalues --- 0.12515 0.15561 0.15998 0.16000 0.20095 Eigenvalues --- 0.21903 0.22000 0.30139 0.31386 0.32311 Eigenvalues --- 0.32473 0.32528 0.32531 0.32881 0.34909 Eigenvalues --- 0.34950 0.35049 0.35065 0.52538 0.53863 Eigenvalues --- 0.54247 Use linear search instead of GDIIS. RFO step: Lambda=-1.34526918D-02 EMin=-1.33760610D-02 I= 1 Eig= -1.34D-02 Dot1= 2.18D-04 I= 1 Stepn= 2.16D-01 RXN= 2.16D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.18D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.16D-01 in eigenvector direction(s). Step.Grad= 1.45D-04. Quartic linear search produced a step of 0.59788. Maximum step size ( 0.086) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.02730573 RMS(Int)= 0.00083170 Iteration 2 RMS(Cart)= 0.00083627 RMS(Int)= 0.00023654 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00023654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05554 -0.00016 0.00016 0.00176 0.00192 2.05746 R2 2.53267 -0.00033 0.00066 -0.00539 -0.00465 2.52801 R3 2.76752 0.00169 -0.00339 0.01980 0.01655 2.78408 R4 2.05656 0.00032 -0.00041 -0.00323 -0.00364 2.05292 R5 2.85870 -0.00140 0.00137 0.02410 0.02540 2.88410 R6 2.07511 0.00037 -0.00099 -0.00951 -0.01049 2.06461 R7 2.07746 0.00036 -0.00030 -0.00852 -0.00882 2.06863 R8 2.94115 0.00281 -0.00380 -0.02493 -0.02888 2.91227 R9 2.07743 0.00037 -0.00031 -0.00878 -0.00909 2.06834 R10 2.07507 0.00038 -0.00101 -0.00962 -0.01063 2.06445 R11 2.85876 -0.00141 0.00141 0.02421 0.02556 2.88432 R12 2.05655 0.00032 -0.00041 -0.00324 -0.00365 2.05290 R13 2.53266 -0.00032 0.00066 -0.00534 -0.00461 2.52805 R14 2.05554 -0.00016 0.00016 0.00176 0.00192 2.05746 A1 2.09772 -0.00002 -0.00202 0.00197 0.00000 2.09772 A2 2.06992 -0.00049 0.00327 -0.00598 -0.00266 2.06726 A3 2.11553 0.00051 -0.00126 0.00401 0.00266 2.11819 A4 2.09443 0.00091 -0.00335 -0.01464 -0.01785 2.07658 A5 2.15246 -0.00090 0.00175 -0.01137 -0.00993 2.14253 A6 2.03617 -0.00001 0.00155 0.02596 0.02764 2.06381 A7 1.89805 -0.00070 0.00460 -0.04222 -0.03747 1.86058 A8 1.89284 -0.00064 0.00308 -0.04461 -0.04130 1.85153 A9 2.01247 0.00038 -0.00170 0.00659 0.00434 2.01681 A10 1.82905 -0.00019 0.00096 0.05709 0.05712 1.88617 A11 1.90849 0.00056 -0.00412 0.01435 0.01010 1.91859 A12 1.91396 0.00052 -0.00244 0.01335 0.01069 1.92464 A13 1.91394 0.00052 -0.00249 0.01388 0.01118 1.92513 A14 1.90849 0.00057 -0.00407 0.01314 0.00892 1.91741 A15 2.01244 0.00038 -0.00172 0.00646 0.00419 2.01664 A16 1.82916 -0.00020 0.00102 0.05778 0.05788 1.88704 A17 1.89274 -0.00063 0.00300 -0.04425 -0.04102 1.85172 A18 1.89809 -0.00070 0.00464 -0.04237 -0.03759 1.86051 A19 2.03612 -0.00001 0.00151 0.02608 0.02772 2.06384 A20 2.15246 -0.00089 0.00175 -0.01132 -0.00988 2.14258 A21 2.09448 0.00090 -0.00331 -0.01479 -0.01797 2.07651 A22 2.11553 0.00051 -0.00126 0.00407 0.00272 2.11825 A23 2.06992 -0.00049 0.00327 -0.00594 -0.00263 2.06730 A24 2.09772 -0.00002 -0.00202 0.00187 -0.00010 2.09762 D1 -0.00450 0.00001 -0.00138 0.00002 -0.00134 -0.00584 D2 -3.12893 0.00002 0.00368 0.00300 0.00650 -3.12244 D3 3.13180 0.00001 -0.00305 0.00051 -0.00247 3.12933 D4 0.00737 0.00003 0.00201 0.00349 0.00536 0.01273 D5 -3.11235 0.00006 0.00871 0.00358 0.01218 -3.10016 D6 0.02413 0.00006 0.00721 0.00290 0.01006 0.03419 D7 0.03446 0.00006 0.01036 0.00307 0.01329 0.04774 D8 -3.11225 0.00006 0.00886 0.00240 0.01116 -3.10109 D9 -2.23201 -0.00055 -0.02126 -0.00405 -0.02516 -2.25717 D10 2.07149 0.00036 -0.02626 -0.02650 -0.05284 2.01865 D11 -0.08180 -0.00008 -0.02427 -0.01367 -0.03794 -0.11975 D12 0.92621 -0.00054 -0.01633 -0.00080 -0.01697 0.90924 D13 -1.05347 0.00037 -0.02133 -0.02326 -0.04466 -1.09813 D14 3.07642 -0.00008 -0.01934 -0.01043 -0.02975 3.04666 D15 -2.02963 0.00037 0.03263 0.05982 0.09274 -1.93689 D16 2.25699 0.00001 0.03505 -0.02405 0.01078 2.26778 D17 0.11229 0.00022 0.03338 0.01690 0.05035 0.16264 D18 0.11503 0.00017 0.03422 0.02011 0.05434 0.16937 D19 -1.88153 -0.00019 0.03664 -0.06376 -0.02762 -1.90914 D20 2.25696 0.00002 0.03497 -0.02281 0.01195 2.26891 D21 2.11147 0.00053 0.03172 0.10354 0.13579 2.24725 D22 0.11491 0.00017 0.03415 0.01967 0.05383 0.16874 D23 -2.02979 0.00038 0.03248 0.06062 0.09339 -1.93640 D24 3.07631 -0.00008 -0.01956 -0.00808 -0.02763 3.04868 D25 -0.08183 -0.00008 -0.02448 -0.01101 -0.03548 -0.11731 D26 -1.05369 0.00037 -0.02169 -0.02002 -0.04177 -1.09546 D27 2.07135 0.00037 -0.02660 -0.02294 -0.04962 2.02173 D28 0.92609 -0.00054 -0.01664 0.00335 -0.01314 0.91295 D29 -2.23205 -0.00055 -0.02155 0.00043 -0.02099 -2.25304 D30 0.00740 0.00003 0.00223 0.00068 0.00278 0.01018 D31 -3.12900 0.00003 0.00374 0.00139 0.00495 -3.12405 D32 3.13191 0.00001 -0.00282 -0.00197 -0.00471 3.12720 D33 -0.00449 0.00001 -0.00130 -0.00126 -0.00254 -0.00703 Item Value Threshold Converged? Maximum Force 0.002813 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.091488 0.001800 NO RMS Displacement 0.027180 0.001200 NO Predicted change in Energy=-5.109743D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267057 0.735158 0.032358 2 1 0 -2.224540 1.251973 0.071439 3 6 0 -0.125467 1.432562 0.037022 4 1 0 -0.171506 2.517288 0.074707 5 6 0 1.247275 0.770106 -0.040550 6 1 0 1.841438 1.186434 0.776335 7 1 0 1.690497 1.100445 -0.985399 8 6 0 1.248295 -0.768866 0.040558 9 1 0 1.692986 -1.099105 0.984572 10 1 0 1.841617 -1.183241 -0.777811 11 6 0 -0.123876 -1.432894 -0.035984 12 1 0 -0.168851 -2.517724 -0.071721 13 6 0 -1.266205 -0.736653 -0.033178 14 1 0 -2.223059 -1.254582 -0.072936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088760 0.000000 3 C 1.337768 2.107108 0.000000 4 H 2.092370 2.411634 1.086356 0.000000 5 C 2.515632 3.506884 1.526200 2.253635 0.000000 6 H 3.227985 4.127147 2.115626 2.513045 1.092547 7 H 3.149030 4.058001 2.110301 2.568720 1.094673 8 C 2.930726 4.018125 2.594903 3.579918 1.541109 9 H 3.610137 4.659226 3.257908 4.169231 2.177954 10 H 3.741723 4.815094 3.372803 4.298066 2.170798 11 C 2.451935 3.410695 2.866387 3.952020 2.594858 12 H 3.434841 4.296157 3.952020 5.037141 3.579974 13 C 1.473270 2.209974 2.451879 3.434842 2.930523 14 H 2.209999 2.510711 3.410679 4.296240 4.017914 6 7 8 9 10 6 H 0.000000 7 H 1.770278 0.000000 8 C 2.171724 2.177718 0.000000 9 H 2.299802 2.952764 1.094519 0.000000 10 H 2.833854 2.298076 1.092458 1.770640 0.000000 11 C 3.373900 3.257476 1.526318 2.110436 2.115609 12 H 4.298981 4.169308 2.253755 2.568009 2.514238 13 C 3.743130 3.608842 2.515788 3.150238 3.226837 14 H 4.816633 4.657753 3.507008 4.059299 4.125959 11 12 13 14 11 C 0.000000 12 H 1.086349 0.000000 13 C 1.337787 2.092339 0.000000 14 H 2.107067 2.411493 1.088761 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 -1.278900 -0.736968 -0.022420 2 1 0 -2.235816 -1.255309 -0.054528 3 6 0 -0.136553 -1.433130 -0.017428 4 1 0 -0.181411 -2.518319 -0.040278 5 6 0 1.235460 -0.768184 0.051219 6 1 0 1.830171 -1.194999 -0.759834 7 1 0 1.678928 -1.085088 1.000543 8 6 0 1.234820 0.769536 -0.050928 9 1 0 1.679264 1.087316 -0.999325 10 1 0 1.827596 1.195708 0.761758 11 6 0 -0.138080 1.433057 0.016382 12 1 0 -0.184236 2.518224 0.037275 13 6 0 -1.279652 0.735602 0.022981 14 1 0 -2.237072 1.252987 0.055552 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0051013 4.9482921 2.5711353 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 217.1093007121 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= 1.05D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\cyclohexadiene opt+freq b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001141 0.000042 -0.000212 Ang= 0.13 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) = -233.414681598 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0101 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 -0.002225531 -0.004476471 -0.000316530 2 1 0.000377011 -0.000775354 0.000021588 3 6 0.001098370 -0.005627490 0.000314518 4 1 0.003673526 0.001517998 0.000166379 5 6 -0.014972286 0.010491254 0.000290280 6 1 0.006367009 0.001564545 -0.001367635 7 1 0.005658308 0.001321309 -0.000051128 8 6 -0.015082866 -0.010382608 -0.000304184 9 1 0.005733037 -0.001335692 0.000096158 10 1 0.006413197 -0.001684279 0.001385903 11 6 0.001114381 0.005669691 -0.000352286 12 1 0.003686300 -0.001518112 -0.000206802 13 6 -0.002212987 0.004456248 0.000307665 14 1 0.000372532 0.000778959 0.000016074 ------------------------------------------------------------------- Cartesian Forces: Max 0.015082866 RMS 0.004826893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008204010 RMS 0.002203641 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 8 10 9 ITU= 0 0 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.95707. Iteration 1 RMS(Cart)= 0.02588447 RMS(Int)= 0.00073346 Iteration 2 RMS(Cart)= 0.00076831 RMS(Int)= 0.00000855 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05746 -0.00070 -0.00183 0.00000 -0.00183 2.05562 R2 2.52801 0.00215 0.00445 0.00000 0.00445 2.53246 R3 2.78408 -0.00416 -0.01584 0.00000 -0.01585 2.76823 R4 2.05292 0.00137 0.00349 0.00000 0.00349 2.05640 R5 2.88410 -0.00488 -0.02431 0.00000 -0.02431 2.85979 R6 2.06461 0.00304 0.01004 0.00000 0.01004 2.07466 R7 2.06863 0.00273 0.00845 0.00000 0.00845 2.07708 R8 2.91227 0.00820 0.02764 0.00000 0.02764 2.93991 R9 2.06834 0.00282 0.00870 0.00000 0.00870 2.07704 R10 2.06445 0.00308 0.01017 0.00000 0.01017 2.07462 R11 2.88432 -0.00492 -0.02446 0.00000 -0.02446 2.85986 R12 2.05290 0.00137 0.00349 0.00000 0.00349 2.05639 R13 2.52805 0.00214 0.00441 0.00000 0.00441 2.53246 R14 2.05746 -0.00070 -0.00183 0.00000 -0.00183 2.05563 A1 2.09772 0.00072 0.00000 0.00000 0.00000 2.09772 A2 2.06726 -0.00031 0.00255 0.00000 0.00255 2.06981 A3 2.11819 -0.00040 -0.00255 0.00000 -0.00255 2.11564 A4 2.07658 0.00291 0.01709 0.00000 0.01708 2.09366 A5 2.14253 0.00183 0.00951 0.00000 0.00951 2.15204 A6 2.06381 -0.00474 -0.02646 0.00000 -0.02646 2.03735 A7 1.86058 0.00233 0.03586 0.00000 0.03586 1.89644 A8 1.85153 0.00234 0.03953 0.00000 0.03952 1.89106 A9 2.01681 -0.00146 -0.00415 0.00000 -0.00414 2.01267 A10 1.88617 -0.00299 -0.05467 0.00000 -0.05463 1.83154 A11 1.91859 -0.00019 -0.00966 0.00000 -0.00966 1.90893 A12 1.92464 -0.00008 -0.01023 0.00000 -0.01022 1.91443 A13 1.92513 -0.00009 -0.01070 0.00000 -0.01069 1.91444 A14 1.91741 -0.00011 -0.00853 0.00000 -0.00853 1.90888 A15 2.01664 -0.00148 -0.00401 0.00000 -0.00400 2.01264 A16 1.88704 -0.00304 -0.05539 0.00000 -0.05536 1.83168 A17 1.85172 0.00237 0.03926 0.00000 0.03925 1.89097 A18 1.86051 0.00229 0.03597 0.00000 0.03597 1.89648 A19 2.06384 -0.00476 -0.02653 0.00000 -0.02653 2.03731 A20 2.14258 0.00185 0.00946 0.00000 0.00946 2.15204 A21 2.07651 0.00291 0.01720 0.00000 0.01720 2.09371 A22 2.11825 -0.00040 -0.00260 0.00000 -0.00260 2.11565 A23 2.06730 -0.00032 0.00251 0.00000 0.00251 2.06981 A24 2.09762 0.00072 0.00010 0.00000 0.00010 2.09772 D1 -0.00584 0.00000 0.00128 0.00000 0.00128 -0.00456 D2 -3.12244 0.00017 -0.00622 0.00000 -0.00621 -3.12865 D3 3.12933 -0.00008 0.00236 0.00000 0.00236 3.13169 D4 0.01273 0.00010 -0.00513 0.00000 -0.00513 0.00760 D5 -3.10016 0.00018 -0.01166 0.00000 -0.01166 -3.11182 D6 0.03419 0.00010 -0.00963 0.00000 -0.00962 0.02457 D7 0.04774 0.00025 -0.01272 0.00000 -0.01271 0.03503 D8 -3.10109 0.00016 -0.01068 0.00000 -0.01068 -3.11177 D9 -2.25717 -0.00084 0.02408 0.00000 0.02407 -2.23310 D10 2.01865 0.00042 0.05058 0.00000 0.05058 2.06923 D11 -0.11975 -0.00028 0.03631 0.00000 0.03631 -0.08343 D12 0.90924 -0.00077 0.01624 0.00000 0.01624 0.92548 D13 -1.09813 0.00049 0.04274 0.00000 0.04274 -1.05539 D14 3.04666 -0.00021 0.02848 0.00000 0.02848 3.07514 D15 -1.93689 -0.00171 -0.08876 0.00000 -0.08877 -2.02566 D16 2.26778 0.00217 -0.01032 0.00000 -0.01031 2.25746 D17 0.16264 0.00029 -0.04819 0.00000 -0.04819 0.11445 D18 0.16937 0.00018 -0.05201 0.00000 -0.05201 0.11737 D19 -1.90914 0.00405 0.02643 0.00000 0.02645 -1.88269 D20 2.26891 0.00217 -0.01143 0.00000 -0.01143 2.25748 D21 2.24725 -0.00369 -0.12996 0.00000 -0.12998 2.11728 D22 0.16874 0.00019 -0.05152 0.00000 -0.05152 0.11722 D23 -1.93640 -0.00169 -0.08939 0.00000 -0.08940 -2.02580 D24 3.04868 -0.00021 0.02644 0.00000 0.02644 3.07513 D25 -0.11731 -0.00029 0.03396 0.00000 0.03395 -0.08335 D26 -1.09546 0.00049 0.03998 0.00000 0.03998 -1.05548 D27 2.02173 0.00041 0.04749 0.00000 0.04749 2.06922 D28 0.91295 -0.00083 0.01258 0.00000 0.01257 0.92553 D29 -2.25304 -0.00091 0.02009 0.00000 0.02009 -2.23295 D30 0.01018 0.00011 -0.00266 0.00000 -0.00266 0.00752 D31 -3.12405 0.00020 -0.00474 0.00000 -0.00473 -3.12878 D32 3.12720 -0.00008 0.00451 0.00000 0.00450 3.13171 D33 -0.00703 0.00002 0.00243 0.00000 0.00243 -0.00460 Item Value Threshold Converged? Maximum Force 0.008204 0.000450 NO RMS Force 0.002204 0.000300 NO Maximum Displacement 0.087631 0.001800 NO RMS Displacement 0.026008 0.001200 NO Predicted change in Energy=-4.819985D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.281679 0.731296 0.023641 2 1 0 -2.237045 1.250668 0.052151 3 6 0 -0.136175 1.426813 0.025853 4 1 0 -0.160857 2.514421 0.051944 5 6 0 1.229947 0.778032 -0.028702 6 1 0 1.839516 1.173093 0.794495 7 1 0 1.736869 1.115260 -0.943809 8 6 0 1.230879 -0.776653 0.028441 9 1 0 1.738257 -1.113277 0.943494 10 1 0 1.840737 -1.170928 -0.794891 11 6 0 -0.134538 -1.427028 -0.025843 12 1 0 -0.157920 -2.514661 -0.051945 13 6 0 -1.280838 -0.732830 -0.023488 14 1 0 -2.235607 -1.253305 -0.051928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087789 0.000000 3 C 1.340122 2.108406 0.000000 4 H 2.106319 2.430562 1.088201 0.000000 5 C 2.512606 3.499994 1.513335 2.226181 0.000000 6 H 3.245190 4.144327 2.135074 2.520324 1.097861 7 H 3.192964 4.099057 2.132042 2.559402 1.099142 8 C 2.930338 4.017100 2.593088 3.573324 1.555735 9 H 3.656309 4.710176 3.287495 4.190667 2.186458 10 H 3.746723 4.817667 3.366015 4.278469 2.181411 11 C 2.444738 3.405390 2.854310 3.942305 2.593091 12 H 3.435809 4.302476 3.942302 5.030156 3.573310 13 C 1.464885 2.203252 2.444739 3.435795 2.930320 14 H 2.203255 2.506136 3.405393 4.302458 4.017081 6 7 8 9 10 6 H 0.000000 7 H 1.742292 0.000000 8 C 2.181464 2.186465 0.000000 9 H 2.293456 2.920325 1.099123 0.000000 10 H 2.832063 2.293386 1.097841 1.742358 0.000000 11 C 3.366076 3.287561 1.513373 2.131998 2.135118 12 H 4.278521 4.190701 2.226185 2.559348 2.520360 13 C 3.746765 3.656362 2.512636 3.192918 3.245184 14 H 4.817724 4.710215 3.500027 4.099033 4.144317 11 12 13 14 11 C 0.000000 12 H 1.088197 0.000000 13 C 1.340119 2.106342 0.000000 14 H 2.108401 2.430597 1.087791 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 -1.284121 -0.732394 -0.016581 2 1 0 -2.239131 -1.252671 -0.040055 3 6 0 -0.138138 -1.427112 -0.012260 4 1 0 -0.162073 -2.514936 -0.027979 5 6 0 1.227541 -0.776901 0.035988 6 1 0 1.837316 -1.179372 -0.783457 7 1 0 1.734768 -1.105040 0.954225 8 6 0 1.227398 0.777169 -0.035975 9 1 0 1.734471 1.105403 -0.954240 10 1 0 1.837049 1.179695 0.783508 11 6 0 -0.138462 1.427093 0.012224 12 1 0 -0.162592 2.514909 0.027957 13 6 0 -1.284284 0.732116 0.016587 14 1 0 -2.239410 1.252181 0.040145 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0269427 4.9411569 2.5709082 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 217.1563407009 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= 1.03D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\cyclohexadiene opt+freq b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000046 0.000002 -0.000009 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001095 -0.000040 0.000203 Ang= -0.13 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.415960698 A.U. after 6 cycles NFock= 6 Conv=0.89D-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 0.000596309 0.001106096 -0.000145423 2 1 0.000047208 -0.000300816 0.000037260 3 6 0.000493279 0.000217660 0.000186064 4 1 0.000583002 0.000373738 0.000151349 5 6 -0.001988771 0.001170899 -0.000040379 6 1 0.000400895 0.001041784 -0.000158436 7 1 -0.000133709 0.000854138 -0.000308638 8 6 -0.002026378 -0.001161089 0.000050356 9 1 -0.000116303 -0.000857682 0.000310387 10 1 0.000408837 -0.001053900 0.000157551 11 6 0.000514698 -0.000209497 -0.000198844 12 1 0.000578843 -0.000374950 -0.000150792 13 6 0.000594988 -0.001107852 0.000142306 14 1 0.000047103 0.000301473 -0.000032761 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026378 RMS 0.000691983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003033382 RMS 0.000611461 Search for a local minimum. Step number 11 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 3 4 6 7 5 8 10 9 11 ITU= 0 0 0 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00126 0.01283 0.01432 0.01643 0.02001 Eigenvalues --- 0.02035 0.02358 0.03475 0.03530 0.05332 Eigenvalues --- 0.05349 0.09901 0.10035 0.10155 0.11942 Eigenvalues --- 0.12512 0.15897 0.15998 0.16000 0.21685 Eigenvalues --- 0.21906 0.22000 0.26547 0.31386 0.32072 Eigenvalues --- 0.32479 0.32528 0.32531 0.34927 0.34950 Eigenvalues --- 0.35050 0.35065 0.35615 0.38334 0.53188 Eigenvalues --- 0.54248 RFO step: Lambda=-1.51376187D-03 EMin=-1.26158654D-03 Quartic linear search produced a step of 0.00026. Iteration 1 RMS(Cart)= 0.05466620 RMS(Int)= 0.00154204 Iteration 2 RMS(Cart)= 0.00185306 RMS(Int)= 0.00044269 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00044269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05562 -0.00018 0.00000 -0.00052 -0.00052 2.05511 R2 2.53246 -0.00022 0.00000 -0.00122 -0.00100 2.53147 R3 2.76823 0.00144 0.00000 0.00357 0.00399 2.77222 R4 2.05640 0.00036 0.00000 0.00074 0.00074 2.05714 R5 2.85979 -0.00156 0.00000 -0.00272 -0.00290 2.85689 R6 2.07466 0.00048 0.00000 -0.00163 -0.00163 2.07303 R7 2.07708 0.00046 0.00000 0.00090 0.00090 2.07798 R8 2.93991 0.00303 0.00000 0.00844 0.00800 2.94792 R9 2.07704 0.00047 0.00000 0.00093 0.00093 2.07797 R10 2.07462 0.00049 0.00000 -0.00162 -0.00162 2.07300 R11 2.85986 -0.00158 0.00000 -0.00278 -0.00294 2.85692 R12 2.05639 0.00037 0.00000 0.00073 0.00073 2.05713 R13 2.53246 -0.00022 0.00000 -0.00121 -0.00099 2.53147 R14 2.05563 -0.00018 0.00000 -0.00052 -0.00052 2.05511 A1 2.09772 0.00001 0.00000 0.00022 0.00042 2.09814 A2 2.06981 -0.00048 0.00000 -0.00098 -0.00077 2.06904 A3 2.11564 0.00047 0.00000 0.00074 0.00031 2.11596 A4 2.09366 0.00099 0.00000 0.00430 0.00476 2.09842 A5 2.15204 -0.00078 0.00000 -0.00359 -0.00465 2.14739 A6 2.03735 -0.00021 0.00000 -0.00097 -0.00051 2.03684 A7 1.89644 -0.00056 0.00000 0.00235 0.00288 1.89933 A8 1.89106 -0.00051 0.00000 -0.00403 -0.00339 1.88767 A9 2.01267 0.00030 0.00000 -0.00326 -0.00508 2.00760 A10 1.83154 -0.00032 0.00000 -0.00463 -0.00487 1.82667 A11 1.90893 0.00053 0.00000 0.00200 0.00260 1.91154 A12 1.91443 0.00049 0.00000 0.00732 0.00773 1.92216 A13 1.91444 0.00049 0.00000 0.00746 0.00787 1.92231 A14 1.90888 0.00054 0.00000 0.00190 0.00249 1.91138 A15 2.01264 0.00030 0.00000 -0.00324 -0.00505 2.00759 A16 1.83168 -0.00033 0.00000 -0.00470 -0.00494 1.82674 A17 1.89097 -0.00050 0.00000 -0.00384 -0.00320 1.88777 A18 1.89648 -0.00057 0.00000 0.00216 0.00270 1.89918 A19 2.03731 -0.00021 0.00000 -0.00095 -0.00050 2.03681 A20 2.15204 -0.00078 0.00000 -0.00358 -0.00463 2.14742 A21 2.09371 0.00099 0.00000 0.00427 0.00473 2.09843 A22 2.11565 0.00047 0.00000 0.00074 0.00032 2.11597 A23 2.06981 -0.00048 0.00000 -0.00098 -0.00078 2.06903 A24 2.09772 0.00001 0.00000 0.00021 0.00042 2.09813 D1 -0.00456 0.00001 0.00000 -0.00504 -0.00499 -0.00955 D2 -3.12865 0.00003 0.00000 0.01353 0.01356 -3.11509 D3 3.13169 0.00001 0.00000 -0.01023 -0.01013 3.12156 D4 0.00760 0.00003 0.00000 0.00834 0.00842 0.01602 D5 -3.11182 0.00006 0.00000 0.03277 0.03280 -3.07902 D6 0.02457 0.00006 0.00000 0.02695 0.02702 0.05158 D7 0.03503 0.00006 0.00000 0.03787 0.03785 0.07288 D8 -3.11177 0.00006 0.00000 0.03205 0.03207 -3.07970 D9 -2.23310 -0.00056 0.00000 -0.09174 -0.09147 -2.32457 D10 2.06923 0.00037 0.00000 -0.08545 -0.08550 1.98373 D11 -0.08343 -0.00009 0.00000 -0.08959 -0.08941 -0.17284 D12 0.92548 -0.00055 0.00000 -0.07378 -0.07358 0.85189 D13 -1.05539 0.00037 0.00000 -0.06748 -0.06761 -1.12300 D14 3.07514 -0.00008 0.00000 -0.07162 -0.07152 3.00362 D15 -2.02566 0.00028 0.00000 0.12430 0.12449 -1.90117 D16 2.25746 0.00011 0.00000 0.12477 0.12465 2.38212 D17 0.11445 0.00022 0.00000 0.12276 0.12278 0.23723 D18 0.11737 0.00017 0.00000 0.12663 0.12667 0.24404 D19 -1.88269 0.00000 0.00000 0.12710 0.12684 -1.75585 D20 2.25748 0.00011 0.00000 0.12508 0.12496 2.38244 D21 2.11728 0.00035 0.00000 0.12623 0.12658 2.24386 D22 0.11722 0.00018 0.00000 0.12670 0.12675 0.24396 D23 -2.02580 0.00029 0.00000 0.12468 0.12487 -1.90093 D24 3.07513 -0.00008 0.00000 -0.07078 -0.07068 3.00445 D25 -0.08335 -0.00009 0.00000 -0.08884 -0.08867 -0.17202 D26 -1.05548 0.00038 0.00000 -0.06629 -0.06641 -1.12190 D27 2.06922 0.00037 0.00000 -0.08435 -0.08440 1.98482 D28 0.92553 -0.00055 0.00000 -0.07267 -0.07247 0.85305 D29 -2.23295 -0.00056 0.00000 -0.09073 -0.09046 -2.32342 D30 0.00752 0.00003 0.00000 0.00756 0.00763 0.01516 D31 -3.12878 0.00003 0.00000 0.01348 0.01351 -3.11527 D32 3.13171 0.00001 0.00000 -0.01112 -0.01102 3.12069 D33 -0.00460 0.00001 0.00000 -0.00520 -0.00514 -0.00974 Item Value Threshold Converged? Maximum Force 0.003033 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.168911 0.001800 NO RMS Displacement 0.054752 0.001200 NO Predicted change in Energy=-4.600126D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.277855 0.731138 0.048415 2 1 0 -2.233139 1.247503 0.107505 3 6 0 -0.133601 1.427682 0.053074 4 1 0 -0.153898 2.514743 0.107061 5 6 0 1.226997 0.778395 -0.059804 6 1 0 1.887414 1.205198 0.705111 7 1 0 1.674575 1.084804 -1.016332 8 6 0 1.227931 -0.776998 0.059614 9 1 0 1.676370 -1.083045 1.015854 10 1 0 1.888383 -1.202873 -0.705768 11 6 0 -0.131953 -1.427885 -0.052849 12 1 0 -0.151001 -2.515003 -0.106024 13 6 0 -1.276996 -0.732634 -0.048759 14 1 0 -2.231683 -1.250125 -0.107684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087516 0.000000 3 C 1.339594 2.107958 0.000000 4 H 2.109020 2.434983 1.088590 0.000000 5 C 2.507634 3.495797 1.511801 2.224774 0.000000 6 H 3.267248 4.163878 2.135217 2.497904 1.096999 7 H 3.158419 4.069362 2.128543 2.578769 1.099617 8 C 2.924647 4.009975 2.591221 3.570330 1.559971 9 H 3.599256 4.641208 3.241403 4.137616 2.196346 10 H 3.786061 4.863404 3.403540 4.318828 2.186350 11 C 2.446370 3.405642 2.857532 3.945931 2.591228 12 H 3.439634 4.305502 3.945932 5.034259 3.570362 13 C 1.466994 2.204443 2.446362 3.439635 2.924605 14 H 2.204440 2.506881 3.405649 4.305524 4.009944 6 7 8 9 10 6 H 0.000000 7 H 1.738724 0.000000 8 C 2.186478 2.196237 0.000000 9 H 2.318870 2.971423 1.099617 0.000000 10 H 2.790948 2.318541 1.096985 1.738761 0.000000 11 C 3.403744 3.241211 1.511815 2.128631 2.135109 12 H 4.318908 4.137632 2.224758 2.578448 2.498092 13 C 3.786424 3.598757 2.507663 3.158886 3.266866 14 H 4.863765 4.640731 3.495821 4.069782 4.163518 11 12 13 14 11 C 0.000000 12 H 1.088584 0.000000 13 C 1.339596 2.109025 0.000000 14 H 2.107954 2.434986 1.087518 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 -1.281243 -0.732549 -0.034371 2 1 0 -2.236285 -1.250403 -0.083504 3 6 0 -0.136663 -1.428518 -0.025634 4 1 0 -0.156451 -2.516426 -0.058688 5 6 0 1.223631 -0.776542 0.074715 6 1 0 1.884248 -1.217678 -0.681850 7 1 0 1.671352 -1.064275 1.036959 8 6 0 1.223836 0.776265 -0.074616 9 1 0 1.672132 1.064061 -1.036573 10 1 0 1.884089 1.217102 0.682421 11 6 0 -0.136352 1.428559 0.025311 12 1 0 -0.155910 2.516490 0.057552 13 6 0 -1.281070 0.732822 0.034613 14 1 0 -2.235999 1.250904 0.083575 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0127531 4.9578964 2.5765415 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 217.1991960478 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= 1.07D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\cyclohexadiene opt+freq b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002217 0.000014 0.000110 Ang= 0.25 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) = -233.416431799 A.U. after 11 cycles NFock= 11 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 -0.000162233 -0.000278621 -0.000323056 2 1 -0.000170667 -0.000277790 0.000080460 3 6 0.000959769 0.000571400 0.000327153 4 1 0.000126477 0.000059969 0.000298024 5 6 -0.001227107 -0.001197187 0.000227352 6 1 0.000774905 0.000290812 0.000278567 7 1 -0.000300954 -0.000210325 -0.001024868 8 6 -0.001241176 0.001198535 -0.000230363 9 1 -0.000302393 0.000213156 0.001023980 10 1 0.000789534 -0.000301829 -0.000275012 11 6 0.000966291 -0.000556901 -0.000324433 12 1 0.000125889 -0.000063201 -0.000314534 13 6 -0.000168246 0.000274536 0.000339209 14 1 -0.000170088 0.000277446 -0.000082478 ------------------------------------------------------------------- Cartesian Forces: Max 0.001241176 RMS 0.000567527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000970928 RMS 0.000334634 Search for a local minimum. Step number 12 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 10 9 11 12 DE= -4.71D-04 DEPred=-4.60D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.73D-01 DXNew= 1.4533D-01 1.4187D+00 Trust test= 1.02D+00 RLast= 4.73D-01 DXMaxT set to 1.45D-01 ITU= 1 0 0 0 0 -1 -1 1 1 1 1 0 Eigenvalues --- -0.00164 0.01284 0.01430 0.01648 0.02003 Eigenvalues --- 0.02033 0.02359 0.03503 0.03542 0.05297 Eigenvalues --- 0.05333 0.08376 0.09880 0.10002 0.11762 Eigenvalues --- 0.12480 0.15771 0.15991 0.15999 0.21000 Eigenvalues --- 0.21767 0.21999 0.24229 0.31367 0.31940 Eigenvalues --- 0.32476 0.32528 0.32531 0.34283 0.34950 Eigenvalues --- 0.34987 0.35064 0.35066 0.43954 0.53240 Eigenvalues --- 0.54222 Use linear search instead of GDIIS. RFO step: Lambda=-2.32416430D-03 EMin=-1.63989701D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08973588 RMS(Int)= 0.00413924 Iteration 2 RMS(Cart)= 0.00494014 RMS(Int)= 0.00119714 Iteration 3 RMS(Cart)= 0.00000617 RMS(Int)= 0.00119712 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00119712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05511 0.00002 0.00000 0.00075 0.00075 2.05585 R2 2.53147 0.00055 0.00000 0.00529 0.00585 2.53732 R3 2.77222 -0.00006 0.00000 -0.00186 -0.00082 2.77140 R4 2.05714 0.00007 0.00000 0.00005 0.00005 2.05719 R5 2.85689 -0.00059 0.00000 -0.00302 -0.00346 2.85343 R6 2.07303 0.00077 0.00000 0.00798 0.00798 2.08101 R7 2.07798 0.00071 0.00000 0.01107 0.01107 2.08905 R8 2.94792 -0.00097 0.00000 -0.03109 -0.03217 2.91575 R9 2.07797 0.00071 0.00000 0.01102 0.01102 2.08899 R10 2.07300 0.00078 0.00000 0.00813 0.00813 2.08114 R11 2.85692 -0.00060 0.00000 -0.00310 -0.00356 2.85336 R12 2.05713 0.00008 0.00000 0.00010 0.00010 2.05722 R13 2.53147 0.00055 0.00000 0.00529 0.00583 2.53730 R14 2.05511 0.00002 0.00000 0.00074 0.00074 2.05585 A1 2.09814 0.00029 0.00000 0.01184 0.01240 2.11054 A2 2.06904 -0.00037 0.00000 -0.00958 -0.00903 2.06001 A3 2.11596 0.00007 0.00000 -0.00233 -0.00346 2.11250 A4 2.09842 0.00038 0.00000 0.00838 0.00959 2.10802 A5 2.14739 -0.00053 0.00000 -0.01288 -0.01553 2.13186 A6 2.03684 0.00015 0.00000 0.00380 0.00501 2.04185 A7 1.89933 -0.00015 0.00000 0.01168 0.01294 1.91226 A8 1.88767 -0.00004 0.00000 0.00766 0.00935 1.89702 A9 2.00760 0.00043 0.00000 -0.00525 -0.01012 1.99748 A10 1.82667 0.00021 0.00000 0.00897 0.00822 1.83489 A11 1.91154 -0.00018 0.00000 -0.01355 -0.01184 1.89970 A12 1.92216 -0.00029 0.00000 -0.00773 -0.00664 1.91552 A13 1.92231 -0.00029 0.00000 -0.00792 -0.00682 1.91549 A14 1.91138 -0.00018 0.00000 -0.01317 -0.01144 1.89993 A15 2.00759 0.00043 0.00000 -0.00534 -0.01024 1.99735 A16 1.82674 0.00020 0.00000 0.00871 0.00796 1.83470 A17 1.88777 -0.00004 0.00000 0.00740 0.00909 1.89686 A18 1.89918 -0.00014 0.00000 0.01207 0.01334 1.91252 A19 2.03681 0.00015 0.00000 0.00381 0.00503 2.04184 A20 2.14742 -0.00053 0.00000 -0.01283 -0.01551 2.13191 A21 2.09843 0.00038 0.00000 0.00832 0.00956 2.10799 A22 2.11597 0.00007 0.00000 -0.00237 -0.00352 2.11245 A23 2.06903 -0.00037 0.00000 -0.00953 -0.00897 2.06007 A24 2.09813 0.00029 0.00000 0.01184 0.01241 2.11055 D1 -0.00955 -0.00001 0.00000 -0.00579 -0.00587 -0.01541 D2 -3.11509 -0.00001 0.00000 0.01832 0.01779 -3.09730 D3 3.12156 -0.00001 0.00000 -0.01400 -0.01379 3.10777 D4 0.01602 0.00000 0.00000 0.01011 0.00987 0.02589 D5 -3.07902 0.00007 0.00000 0.05439 0.05390 -3.02513 D6 0.05158 0.00008 0.00000 0.04836 0.04823 0.09981 D7 0.07288 0.00006 0.00000 0.06234 0.06147 0.13435 D8 -3.07970 0.00007 0.00000 0.05631 0.05580 -3.02390 D9 -2.32457 -0.00013 0.00000 -0.12982 -0.12879 -2.45336 D10 1.98373 -0.00028 0.00000 -0.15009 -0.15009 1.83363 D11 -0.17284 -0.00017 0.00000 -0.14225 -0.14152 -0.31436 D12 0.85189 -0.00013 0.00000 -0.10660 -0.10609 0.74580 D13 -1.12300 -0.00028 0.00000 -0.12688 -0.12739 -1.25039 D14 3.00362 -0.00017 0.00000 -0.11903 -0.11882 2.88480 D15 -1.90117 0.00031 0.00000 0.19927 0.19980 -1.70137 D16 2.38212 0.00033 0.00000 0.20065 0.20041 2.58253 D17 0.23723 0.00035 0.00000 0.19893 0.19907 0.43630 D18 0.24404 0.00029 0.00000 0.20024 0.20039 0.44443 D19 -1.75585 0.00031 0.00000 0.20162 0.20100 -1.55485 D20 2.38244 0.00033 0.00000 0.19989 0.19966 2.58210 D21 2.24386 0.00028 0.00000 0.19905 0.19998 2.44383 D22 0.24396 0.00029 0.00000 0.20043 0.20058 0.44455 D23 -1.90093 0.00031 0.00000 0.19871 0.19925 -1.70168 D24 3.00445 -0.00017 0.00000 -0.12106 -0.12085 2.88360 D25 -0.17202 -0.00018 0.00000 -0.14403 -0.14330 -0.31532 D26 -1.12190 -0.00028 0.00000 -0.12942 -0.12994 -1.25184 D27 1.98482 -0.00028 0.00000 -0.15239 -0.15239 1.83243 D28 0.85305 -0.00013 0.00000 -0.10938 -0.10887 0.74418 D29 -2.32342 -0.00014 0.00000 -0.13235 -0.13132 -2.45473 D30 0.01516 0.00000 0.00000 0.01201 0.01176 0.02692 D31 -3.11527 -0.00001 0.00000 0.01827 0.01773 -3.09753 D32 3.12069 0.00000 0.00000 -0.01185 -0.01163 3.10906 D33 -0.00974 -0.00001 0.00000 -0.00558 -0.00566 -0.01540 Item Value Threshold Converged? Maximum Force 0.000971 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.268700 0.001800 NO RMS Displacement 0.090257 0.001200 NO Predicted change in Energy=-1.513574D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272174 0.727088 0.089389 2 1 0 -2.231566 1.228226 0.198843 3 6 0 -0.124732 1.424329 0.096144 4 1 0 -0.132061 2.508226 0.197131 5 6 0 1.217677 0.764333 -0.109660 6 1 0 1.960059 1.220680 0.563621 7 1 0 1.573331 0.995545 -1.130507 8 6 0 1.218604 -0.762987 0.109381 9 1 0 1.574281 -0.993713 1.130298 10 1 0 1.961794 -1.218654 -0.563578 11 6 0 -0.123057 -1.424422 -0.096389 12 1 0 -0.129074 -2.508236 -0.198560 13 6 0 -1.271371 -0.728644 -0.088509 14 1 0 -2.230164 -1.230871 -0.198193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087911 0.000000 3 C 1.342690 2.118432 0.000000 4 H 2.117526 2.458927 1.088616 0.000000 5 C 2.498072 3.493944 1.509970 2.226449 0.000000 6 H 3.303916 4.207474 2.146243 2.483758 1.101223 7 H 3.107590 4.037146 2.138211 2.638027 1.105476 8 C 2.902533 3.984545 2.566920 3.540174 1.542947 9 H 3.485249 4.504342 3.130982 4.005744 2.180686 10 H 3.830253 4.914548 3.431353 4.341952 2.166100 11 C 2.446218 3.401399 2.855251 3.943597 2.566787 12 H 3.443387 4.305758 3.943595 5.032044 3.539964 13 C 1.466562 2.198610 2.446257 3.443391 2.902548 14 H 2.198648 2.490943 3.401406 4.305713 3.984505 6 7 8 9 10 6 H 0.000000 7 H 1.752231 0.000000 8 C 2.165877 2.180731 0.000000 9 H 2.318078 3.011376 1.105447 0.000000 10 H 2.687179 2.318402 1.101290 1.752136 0.000000 11 C 3.430969 3.131034 1.509931 2.138043 2.146442 12 H 4.341683 4.005395 2.226422 2.638382 2.483544 13 C 3.829788 3.485816 2.498062 3.107006 3.304415 14 H 4.914104 4.504743 3.493925 4.036698 4.207870 11 12 13 14 11 C 0.000000 12 H 1.088635 0.000000 13 C 1.342681 2.117522 0.000000 14 H 2.118425 2.458910 1.087909 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 -1.277207 -0.729731 -0.062101 2 1 0 -2.236689 -1.234443 -0.152716 3 6 0 -0.129860 -1.426908 -0.043258 4 1 0 -0.137357 -2.513801 -0.104021 5 6 0 1.212681 -0.759932 0.137677 6 1 0 1.954859 -1.241014 -0.518390 7 1 0 1.568521 -0.953218 1.166315 8 6 0 1.213768 0.758225 -0.137794 9 1 0 1.569261 0.950922 -1.166632 10 1 0 1.957163 1.238403 0.517669 11 6 0 -0.127760 1.427021 0.043608 12 1 0 -0.133609 2.513876 0.105559 13 6 0 -1.276169 0.731592 0.061746 14 1 0 -2.234871 1.237674 0.152948 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0437748 4.9786971 2.6075172 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 217.6821635787 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= 1.17D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\cyclohexadiene opt+freq b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004674 -0.000032 0.000304 Ang= 0.54 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) = -233.417397888 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 0.001507634 0.000692858 -0.000359550 2 1 0.000655220 0.000677422 0.000234397 3 6 -0.001274526 0.000524225 0.000144139 4 1 -0.000710348 -0.000186545 0.000448921 5 6 0.002979571 0.003769506 -0.000646086 6 1 -0.001218574 0.000221795 -0.002492004 7 1 -0.001932298 0.000430191 0.001653750 8 6 0.002989574 -0.003768820 0.000640246 9 1 -0.001923442 -0.000423395 -0.001632129 10 1 -0.001265931 -0.000192277 0.002493279 11 6 -0.001276213 -0.000591022 -0.000163135 12 1 -0.000716996 0.000194958 -0.000425277 13 6 0.001533093 -0.000675475 0.000318805 14 1 0.000653236 -0.000673422 -0.000215357 ------------------------------------------------------------------- Cartesian Forces: Max 0.003769506 RMS 0.001454970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005244341 RMS 0.001045241 Search for a local minimum. Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -9.66D-04 DEPred=-1.51D-03 R= 6.38D-01 TightC=F SS= 1.41D+00 RLast= 7.63D-01 DXNew= 2.4442D-01 2.2896D+00 Trust test= 6.38D-01 RLast= 7.63D-01 DXMaxT set to 2.44D-01 ITU= 1 1 0 0 0 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.01290 0.01438 0.01658 0.02017 Eigenvalues --- 0.02034 0.02368 0.03609 0.03758 0.05305 Eigenvalues --- 0.05394 0.09735 0.09828 0.10434 0.12386 Eigenvalues --- 0.15543 0.15946 0.15975 0.15999 0.21394 Eigenvalues --- 0.22000 0.22326 0.31310 0.31366 0.32470 Eigenvalues --- 0.32528 0.32531 0.34055 0.34950 0.34984 Eigenvalues --- 0.35064 0.35065 0.44052 0.48980 0.54109 Eigenvalues --- 1.13362 RFO step: Lambda=-1.22277169D-03 EMin= 1.04372782D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09944311 RMS(Int)= 0.01654184 Iteration 2 RMS(Cart)= 0.01566284 RMS(Int)= 0.00178978 Iteration 3 RMS(Cart)= 0.00018492 RMS(Int)= 0.00178114 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00178114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05585 -0.00024 0.00000 0.00057 0.00057 2.05642 R2 2.53732 -0.00206 0.00000 0.00496 0.00579 2.54311 R3 2.77140 0.00097 0.00000 0.00047 0.00196 2.77336 R4 2.05719 -0.00014 0.00000 -0.00034 -0.00034 2.05685 R5 2.85343 0.00022 0.00000 -0.00248 -0.00310 2.85033 R6 2.08101 -0.00225 0.00000 0.00511 0.00511 2.08612 R7 2.08905 -0.00206 0.00000 0.00912 0.00912 2.09817 R8 2.91575 0.00524 0.00000 -0.03102 -0.03267 2.88308 R9 2.08899 -0.00204 0.00000 0.00909 0.00909 2.09809 R10 2.08114 -0.00230 0.00000 0.00521 0.00521 2.08635 R11 2.85336 0.00024 0.00000 -0.00258 -0.00322 2.85014 R12 2.05722 -0.00015 0.00000 -0.00030 -0.00030 2.05692 R13 2.53730 -0.00205 0.00000 0.00494 0.00575 2.54305 R14 2.05585 -0.00024 0.00000 0.00056 0.00056 2.05641 A1 2.11054 -0.00139 0.00000 0.01130 0.01216 2.12271 A2 2.06001 0.00051 0.00000 -0.00752 -0.00668 2.05333 A3 2.11250 0.00088 0.00000 -0.00391 -0.00563 2.10687 A4 2.10802 -0.00058 0.00000 0.00973 0.01154 2.11955 A5 2.13186 -0.00038 0.00000 -0.02199 -0.02577 2.10609 A6 2.04185 0.00096 0.00000 0.01097 0.01271 2.05456 A7 1.91226 -0.00041 0.00000 0.01870 0.02057 1.93284 A8 1.89702 -0.00062 0.00000 0.00743 0.00971 1.90673 A9 1.99748 -0.00057 0.00000 -0.01900 -0.02626 1.97121 A10 1.83489 -0.00042 0.00000 0.00824 0.00716 1.84205 A11 1.89970 0.00108 0.00000 -0.00743 -0.00456 1.89514 A12 1.91552 0.00095 0.00000 -0.00555 -0.00416 1.91136 A13 1.91549 0.00093 0.00000 -0.00575 -0.00435 1.91113 A14 1.89993 0.00107 0.00000 -0.00711 -0.00422 1.89571 A15 1.99735 -0.00054 0.00000 -0.01906 -0.02634 1.97101 A16 1.83470 -0.00040 0.00000 0.00804 0.00695 1.84165 A17 1.89686 -0.00062 0.00000 0.00724 0.00952 1.90638 A18 1.91252 -0.00043 0.00000 0.01903 0.02091 1.93343 A19 2.04184 0.00098 0.00000 0.01105 0.01280 2.05464 A20 2.13191 -0.00041 0.00000 -0.02204 -0.02585 2.10606 A21 2.10799 -0.00057 0.00000 0.00972 0.01154 2.11953 A22 2.11245 0.00089 0.00000 -0.00396 -0.00569 2.10676 A23 2.06007 0.00050 0.00000 -0.00746 -0.00661 2.05346 A24 2.11055 -0.00139 0.00000 0.01133 0.01220 2.12275 D1 -0.01541 0.00010 0.00000 -0.00712 -0.00705 -0.02247 D2 -3.09730 0.00010 0.00000 0.01883 0.01809 -3.07920 D3 3.10777 0.00009 0.00000 -0.01519 -0.01458 3.09319 D4 0.02589 0.00009 0.00000 0.01077 0.01057 0.03646 D5 -3.02513 0.00030 0.00000 0.06589 0.06524 -2.95989 D6 0.09981 0.00025 0.00000 0.05954 0.05947 0.15928 D7 0.13435 0.00032 0.00000 0.07354 0.07228 0.20664 D8 -3.02390 0.00028 0.00000 0.06718 0.06651 -2.95738 D9 -2.45336 -0.00080 0.00000 -0.15744 -0.15573 -2.60909 D10 1.83363 0.00025 0.00000 -0.18122 -0.18117 1.65247 D11 -0.31436 -0.00011 0.00000 -0.16636 -0.16491 -0.47927 D12 0.74580 -0.00076 0.00000 -0.13243 -0.13152 0.61428 D13 -1.25039 0.00029 0.00000 -0.15622 -0.15696 -1.40735 D14 2.88480 -0.00007 0.00000 -0.14136 -0.14070 2.74410 D15 -1.70137 0.00074 0.00000 0.24405 0.24468 -1.45669 D16 2.58253 0.00013 0.00000 0.24149 0.24106 2.82358 D17 0.43630 0.00026 0.00000 0.23549 0.23539 0.67169 D18 0.44443 0.00063 0.00000 0.24942 0.24973 0.69417 D19 -1.55485 0.00002 0.00000 0.24687 0.24612 -1.30874 D20 2.58210 0.00014 0.00000 0.24087 0.24045 2.82255 D21 2.44383 0.00124 0.00000 0.25216 0.25352 2.69736 D22 0.44455 0.00063 0.00000 0.24960 0.24991 0.69445 D23 -1.70168 0.00075 0.00000 0.24360 0.24424 -1.45744 D24 2.88360 -0.00006 0.00000 -0.14289 -0.14224 2.74135 D25 -0.31532 -0.00011 0.00000 -0.16775 -0.16629 -0.48162 D26 -1.25184 0.00030 0.00000 -0.15819 -0.15894 -1.41078 D27 1.83243 0.00025 0.00000 -0.18305 -0.18299 1.64944 D28 0.74418 -0.00074 0.00000 -0.13459 -0.13368 0.61050 D29 -2.45473 -0.00079 0.00000 -0.15945 -0.15773 -2.61247 D30 0.02692 0.00008 0.00000 0.01223 0.01202 0.03894 D31 -3.09753 0.00011 0.00000 0.01896 0.01821 -3.07933 D32 3.10906 0.00008 0.00000 -0.01356 -0.01296 3.09609 D33 -0.01540 0.00010 0.00000 -0.00683 -0.00677 -0.02217 Item Value Threshold Converged? Maximum Force 0.005244 0.000450 NO RMS Force 0.001045 0.000300 NO Maximum Displacement 0.356625 0.001800 NO RMS Displacement 0.110923 0.001200 NO Predicted change in Energy=-1.019825D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257825 0.719985 0.138146 2 1 0 -2.218976 1.201246 0.307791 3 6 0 -0.107493 1.418331 0.148274 4 1 0 -0.098419 2.495195 0.306326 5 6 0 1.204353 0.744678 -0.168435 6 1 0 2.033911 1.228879 0.375660 7 1 0 1.435295 0.881413 -1.245811 8 6 0 1.205211 -0.743412 0.168063 9 1 0 1.435372 -0.879575 1.245634 10 1 0 2.036030 -1.227040 -0.374860 11 6 0 -0.105801 -1.418321 -0.148956 12 1 0 -0.095271 -2.494814 -0.309680 13 6 0 -1.257125 -0.721706 -0.136389 14 1 0 -2.217715 -1.203959 -0.306352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088211 0.000000 3 C 1.345754 2.128599 0.000000 4 H 2.126940 2.484164 1.088439 0.000000 5 C 2.481314 3.486320 1.508328 2.233143 0.000000 6 H 3.339298 4.253518 2.161760 2.480967 1.103928 7 H 3.032208 3.983676 2.147545 2.713982 1.110302 8 C 2.865130 3.940339 2.529173 3.493872 1.525661 9 H 3.322414 4.308553 2.977416 3.824120 2.165908 10 H 3.860514 4.946480 3.444757 4.344528 2.149877 11 C 2.445800 3.396506 2.852182 3.939916 2.528922 12 H 3.447755 4.307233 3.939870 5.027889 3.493320 13 C 1.467598 2.195495 2.445904 3.447760 2.865342 14 H 2.195571 2.482375 3.396488 4.307033 3.940401 6 7 8 9 10 6 H 0.000000 7 H 1.763020 0.000000 8 C 2.149366 2.166111 0.000000 9 H 2.358111 3.050964 1.110259 0.000000 10 H 2.568039 2.359028 1.104049 1.762817 0.000000 11 C 3.444017 2.977725 1.508229 2.147171 2.162190 12 H 4.343846 3.823334 2.233137 2.714934 2.480715 13 C 3.859779 3.324144 2.481181 3.030586 3.340225 14 H 4.945722 4.309970 3.486200 3.982327 4.254360 11 12 13 14 11 C 0.000000 12 H 1.088477 0.000000 13 C 1.345725 2.126934 0.000000 14 H 2.128592 2.484167 1.088204 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 -1.266922 -0.727088 -0.093321 2 1 0 -2.228135 -1.217803 -0.232864 3 6 0 -0.116590 -1.424767 -0.061161 4 1 0 -0.107571 -2.509281 -0.153075 5 6 0 1.195371 -0.733033 0.213275 6 1 0 2.024727 -1.249613 -0.300506 7 1 0 1.426717 -0.803641 1.296909 8 6 0 1.196095 0.731697 -0.213584 9 1 0 1.425853 0.801713 -1.297550 10 1 0 2.027116 1.247602 0.298441 11 6 0 -0.114801 1.424751 0.062065 12 1 0 -0.104215 2.509058 0.156662 13 6 0 -1.266126 0.728693 0.092547 14 1 0 -2.226654 1.220453 0.233064 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0763113 5.0241148 2.6612511 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 218.4733829095 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= 1.34D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\cyclohexadiene opt+freq b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006816 -0.000034 -0.000065 Ang= 0.78 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) = -233.418232229 A.U. after 10 cycles NFock= 10 Conv=0.97D-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 0.002333196 0.000490012 -0.000318439 2 1 0.001254952 0.001414740 0.000470299 3 6 -0.002936643 0.000652409 -0.001061405 4 1 -0.001461843 -0.000387845 0.000615403 5 6 0.006709164 0.007619489 -0.001824496 6 1 -0.003506015 0.000078675 -0.003149372 7 1 -0.002381438 0.000683493 0.003709276 8 6 0.006742183 -0.007612292 0.001845534 9 1 -0.002370306 -0.000667984 -0.003678481 10 1 -0.003600478 -0.000018455 0.003122319 11 6 -0.002945391 -0.000803518 0.001036529 12 1 -0.001474595 0.000402644 -0.000561621 13 6 0.002388726 -0.000445725 0.000239227 14 1 0.001248488 -0.001405643 -0.000444773 ------------------------------------------------------------------- Cartesian Forces: Max 0.007619489 RMS 0.002856894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009543190 RMS 0.001877243 Search for a local minimum. Step number 14 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -8.34D-04 DEPred=-1.02D-03 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 9.28D-01 DXNew= 4.1106D-01 2.7838D+00 Trust test= 8.18D-01 RLast= 9.28D-01 DXMaxT set to 4.11D-01 ITU= 1 1 1 0 0 0 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00110 0.01300 0.01460 0.01672 0.02021 Eigenvalues --- 0.02039 0.02377 0.03748 0.04137 0.05382 Eigenvalues --- 0.05465 0.09456 0.09532 0.09905 0.12168 Eigenvalues --- 0.15324 0.15821 0.15942 0.15997 0.20696 Eigenvalues --- 0.21889 0.22000 0.31074 0.31234 0.32470 Eigenvalues --- 0.32528 0.32531 0.33685 0.34950 0.34968 Eigenvalues --- 0.35063 0.35065 0.37327 0.47779 0.53925 Eigenvalues --- 0.99721 RFO step: Lambda=-4.31473925D-04 EMin= 1.09707890D-03 Quartic linear search produced a step of 0.05141. Iteration 1 RMS(Cart)= 0.02599842 RMS(Int)= 0.00040535 Iteration 2 RMS(Cart)= 0.00042128 RMS(Int)= 0.00015572 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05642 -0.00041 0.00003 -0.00037 -0.00034 2.05608 R2 2.54311 -0.00350 0.00030 0.00052 0.00089 2.54399 R3 2.77336 0.00105 0.00010 0.00003 0.00024 2.77360 R4 2.05685 -0.00031 -0.00002 0.00005 0.00004 2.05689 R5 2.85033 0.00113 -0.00016 -0.00007 -0.00027 2.85006 R6 2.08612 -0.00415 0.00026 -0.00170 -0.00144 2.08468 R7 2.09817 -0.00401 0.00047 -0.00151 -0.00104 2.09712 R8 2.88308 0.00954 -0.00168 0.00790 0.00608 2.88916 R9 2.09809 -0.00398 0.00047 -0.00150 -0.00104 2.09705 R10 2.08635 -0.00424 0.00027 -0.00176 -0.00149 2.08486 R11 2.85014 0.00118 -0.00017 0.00000 -0.00020 2.84994 R12 2.05692 -0.00033 -0.00002 0.00004 0.00003 2.05695 R13 2.54305 -0.00349 0.00030 0.00053 0.00089 2.54394 R14 2.05641 -0.00041 0.00003 -0.00037 -0.00034 2.05607 A1 2.12271 -0.00267 0.00063 -0.00384 -0.00313 2.11958 A2 2.05333 0.00121 -0.00034 0.00265 0.00239 2.05572 A3 2.10687 0.00146 -0.00029 0.00125 0.00078 2.10766 A4 2.11955 -0.00147 0.00059 -0.00125 -0.00050 2.11905 A5 2.10609 -0.00019 -0.00133 -0.00586 -0.00751 2.09858 A6 2.05456 0.00166 0.00065 0.00766 0.00846 2.06301 A7 1.93284 -0.00057 0.00106 -0.00068 0.00056 1.93339 A8 1.90673 -0.00096 0.00050 -0.00700 -0.00634 1.90038 A9 1.97121 -0.00125 -0.00135 -0.00487 -0.00687 1.96434 A10 1.84205 -0.00049 0.00037 0.00569 0.00597 1.84801 A11 1.89514 0.00217 -0.00023 0.01061 0.01064 1.90578 A12 1.91136 0.00118 -0.00021 -0.00301 -0.00320 1.90817 A13 1.91113 0.00114 -0.00022 -0.00304 -0.00323 1.90790 A14 1.89571 0.00214 -0.00022 0.01044 0.01049 1.90620 A15 1.97101 -0.00118 -0.00135 -0.00474 -0.00674 1.96427 A16 1.84165 -0.00045 0.00036 0.00578 0.00604 1.84770 A17 1.90638 -0.00096 0.00049 -0.00689 -0.00625 1.90013 A18 1.93343 -0.00061 0.00108 -0.00082 0.00043 1.93386 A19 2.05464 0.00170 0.00066 0.00768 0.00848 2.06312 A20 2.10606 -0.00025 -0.00133 -0.00590 -0.00756 2.09850 A21 2.11953 -0.00144 0.00059 -0.00122 -0.00048 2.11905 A22 2.10676 0.00147 -0.00029 0.00129 0.00082 2.10757 A23 2.05346 0.00119 -0.00034 0.00258 0.00233 2.05579 A24 2.12275 -0.00266 0.00063 -0.00383 -0.00312 2.11963 D1 -0.02247 0.00030 -0.00036 0.00274 0.00241 -0.02006 D2 -3.07920 0.00015 0.00093 -0.00539 -0.00448 -3.08368 D3 3.09319 0.00031 -0.00075 0.00534 0.00466 3.09785 D4 0.03646 0.00016 0.00054 -0.00280 -0.00223 0.03423 D5 -2.95989 0.00057 0.00335 0.01878 0.02211 -2.93778 D6 0.15928 0.00049 0.00306 0.02057 0.02366 0.18294 D7 0.20664 0.00061 0.00372 0.01638 0.02002 0.22665 D8 -2.95738 0.00054 0.00342 0.01817 0.02156 -2.93582 D9 -2.60909 -0.00108 -0.00801 -0.02918 -0.03703 -2.64612 D10 1.65247 0.00040 -0.00931 -0.03156 -0.04083 1.61163 D11 -0.47927 0.00043 -0.00848 -0.01937 -0.02771 -0.50698 D12 0.61428 -0.00108 -0.00676 -0.03663 -0.04331 0.57097 D13 -1.40735 0.00040 -0.00807 -0.03901 -0.04711 -1.45446 D14 2.74410 0.00043 -0.00723 -0.02682 -0.03398 2.71012 D15 -1.45669 0.00061 0.01258 0.04487 0.05752 -1.39918 D16 2.82358 -0.00063 0.01239 0.03394 0.04631 2.86989 D17 0.67169 -0.00060 0.01210 0.03062 0.04275 0.71444 D18 0.69417 0.00060 0.01284 0.04840 0.06126 0.75543 D19 -1.30874 -0.00063 0.01265 0.03747 0.05005 -1.25869 D20 2.82255 -0.00061 0.01236 0.03416 0.04649 2.86905 D21 2.69736 0.00184 0.01303 0.05934 0.07248 2.76984 D22 0.69445 0.00060 0.01285 0.04840 0.06127 0.75572 D23 -1.45744 0.00063 0.01256 0.04509 0.05772 -1.39973 D24 2.74135 0.00044 -0.00731 -0.02625 -0.03350 2.70786 D25 -0.48162 0.00044 -0.00855 -0.01866 -0.02707 -0.50868 D26 -1.41078 0.00041 -0.00817 -0.03829 -0.04650 -1.45727 D27 1.64944 0.00041 -0.00941 -0.03071 -0.04007 1.60937 D28 0.61050 -0.00104 -0.00687 -0.03583 -0.04262 0.56788 D29 -2.61247 -0.00105 -0.00811 -0.02824 -0.03619 -2.64866 D30 0.03894 0.00013 0.00062 -0.00357 -0.00293 0.03601 D31 -3.07933 0.00016 0.00094 -0.00552 -0.00460 -3.08393 D32 3.09609 0.00028 -0.00067 0.00471 0.00412 3.10021 D33 -0.02217 0.00030 -0.00035 0.00276 0.00244 -0.01973 Item Value Threshold Converged? Maximum Force 0.009543 0.000450 NO RMS Force 0.001877 0.000300 NO Maximum Displacement 0.086013 0.001800 NO RMS Displacement 0.026040 0.001200 NO Predicted change in Energy=-2.423983D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250607 0.718165 0.147546 2 1 0 -2.209424 1.197045 0.335047 3 6 0 -0.101649 1.419689 0.156199 4 1 0 -0.094034 2.493687 0.332862 5 6 0 1.203711 0.743492 -0.180571 6 1 0 2.045390 1.241206 0.330143 7 1 0 1.397495 0.857707 -1.267284 8 6 0 1.204551 -0.742202 0.180226 9 1 0 1.397835 -0.855872 1.267045 10 1 0 2.047306 -1.239225 -0.329591 11 6 0 -0.099994 -1.419774 -0.156661 12 1 0 -0.090957 -2.493437 -0.335483 13 6 0 -1.249898 -0.719875 -0.146146 14 1 0 -2.208179 -1.199706 -0.333919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088032 0.000000 3 C 1.346223 2.127034 0.000000 4 H 2.127083 2.481161 1.088457 0.000000 5 C 2.476283 3.481532 1.508184 2.238512 0.000000 6 H 3.342232 4.255046 2.161455 2.479082 1.103165 7 H 3.005605 3.961374 2.142326 2.731585 1.109749 8 C 2.856841 3.929361 2.525966 3.490071 1.528877 9 H 3.277975 4.253870 2.942891 3.783902 2.165928 10 H 3.864617 4.949435 3.453089 4.354171 2.159868 11 C 2.446883 3.396942 2.856647 3.943963 2.525855 12 H 3.448549 4.307804 3.943909 5.031709 3.489681 13 C 1.467725 2.197003 2.446962 3.448543 2.857066 14 H 2.197039 2.488359 3.396897 4.307592 3.929443 6 7 8 9 10 6 H 0.000000 7 H 1.765960 0.000000 8 C 2.159490 2.166154 0.000000 9 H 2.386389 3.059277 1.109710 0.000000 10 H 2.566670 2.387184 1.103259 1.765792 0.000000 11 C 3.452604 2.943277 1.508123 2.142060 2.161805 12 H 4.353688 3.783373 2.238553 2.732438 2.478962 13 C 3.864145 3.279391 2.476154 3.004346 3.342892 14 H 4.948927 4.254997 3.481433 3.960384 4.255670 11 12 13 14 11 C 0.000000 12 H 1.088490 0.000000 13 C 1.346197 2.127090 0.000000 14 H 2.127038 2.481203 1.088025 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 -1.262012 -0.727192 -0.099621 2 1 0 -2.220546 -1.218000 -0.254973 3 6 0 -0.112566 -1.426990 -0.062570 4 1 0 -0.104249 -2.510264 -0.168348 5 6 0 1.192414 -0.729258 0.228665 6 1 0 2.034300 -1.258855 -0.248543 7 1 0 1.386576 -0.771754 1.320470 8 6 0 1.192116 0.729546 -0.228887 9 1 0 1.385022 0.771754 -1.320886 10 1 0 2.034664 1.259538 0.246932 11 6 0 -0.112809 1.426886 0.063210 12 1 0 -0.104473 2.509978 0.171159 13 6 0 -1.262227 0.727026 0.099032 14 1 0 -2.220790 1.217498 0.255208 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0625558 5.0444792 2.6714389 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 218.5700823723 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= 1.38D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\cyclohexadiene opt+freq b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001542 0.000010 -0.000349 Ang= 0.18 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) = -233.418572058 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0103 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 0.002178548 0.000835309 -0.000059639 2 1 0.000894709 0.001170894 0.000274542 3 6 -0.003653928 -0.000609292 -0.000396282 4 1 -0.001111110 -0.000495734 0.000288286 5 6 0.006006505 0.005708261 -0.002568280 6 1 -0.003084461 -0.000792372 -0.002685510 7 1 -0.001227661 0.000665422 0.003422192 8 6 0.006046424 -0.005709537 0.002586511 9 1 -0.001221193 -0.000656589 -0.003394783 10 1 -0.003159378 0.000834193 0.002662559 11 6 -0.003653631 0.000507222 0.000364748 12 1 -0.001119185 0.000509157 -0.000241634 13 6 0.002215448 -0.000798868 0.000000563 14 1 0.000888914 -0.001168066 -0.000253272 ------------------------------------------------------------------- Cartesian Forces: Max 0.006046424 RMS 0.002485899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006263707 RMS 0.001496883 Search for a local minimum. Step number 15 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -3.40D-04 DEPred=-2.42D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 6.9132D-01 6.6195D-01 Trust test= 1.40D+00 RLast= 2.21D-01 DXMaxT set to 6.62D-01 ITU= 1 1 1 1 0 0 0 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00152 0.01302 0.01413 0.01668 0.02019 Eigenvalues --- 0.02039 0.02375 0.03784 0.04156 0.05099 Eigenvalues --- 0.05474 0.09197 0.09401 0.09842 0.12108 Eigenvalues --- 0.13560 0.15822 0.15949 0.15998 0.20565 Eigenvalues --- 0.21999 0.22180 0.27291 0.31220 0.32213 Eigenvalues --- 0.32527 0.32531 0.32549 0.34888 0.34950 Eigenvalues --- 0.35061 0.35065 0.35417 0.45525 0.53900 Eigenvalues --- 0.62497 RFO step: Lambda=-3.01052891D-04 EMin= 1.52497276D-03 Quartic linear search produced a step of 0.99879. Iteration 1 RMS(Cart)= 0.01024674 RMS(Int)= 0.00010022 Iteration 2 RMS(Cart)= 0.00007436 RMS(Int)= 0.00007042 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05608 -0.00023 -0.00034 -0.00025 -0.00059 2.05549 R2 2.54399 -0.00344 0.00088 -0.00449 -0.00359 2.54040 R3 2.77360 0.00044 0.00024 -0.00176 -0.00149 2.77210 R4 2.05689 -0.00045 0.00004 -0.00074 -0.00071 2.05618 R5 2.85006 0.00168 -0.00027 0.00299 0.00271 2.85276 R6 2.08468 -0.00395 -0.00144 -0.00740 -0.00884 2.07584 R7 2.09712 -0.00350 -0.00104 -0.00645 -0.00749 2.08963 R8 2.88916 0.00626 0.00607 0.01646 0.02247 2.91163 R9 2.09705 -0.00347 -0.00104 -0.00640 -0.00744 2.08961 R10 2.08486 -0.00402 -0.00149 -0.00750 -0.00899 2.07587 R11 2.84994 0.00171 -0.00020 0.00303 0.00282 2.85276 R12 2.05695 -0.00047 0.00002 -0.00079 -0.00076 2.05619 R13 2.54394 -0.00343 0.00089 -0.00446 -0.00355 2.54040 R14 2.05607 -0.00022 -0.00034 -0.00024 -0.00058 2.05549 A1 2.11958 -0.00191 -0.00313 -0.00792 -0.01101 2.10857 A2 2.05572 0.00114 0.00239 0.00654 0.00897 2.06469 A3 2.10766 0.00078 0.00078 0.00140 0.00210 2.10975 A4 2.11905 -0.00147 -0.00050 -0.00769 -0.00816 2.11089 A5 2.09858 0.00059 -0.00750 0.00867 0.00102 2.09959 A6 2.06301 0.00087 0.00845 -0.00049 0.00798 2.07100 A7 1.93339 0.00016 0.00055 -0.00680 -0.00616 1.92723 A8 1.90038 -0.00052 -0.00634 -0.00403 -0.01035 1.89003 A9 1.96434 -0.00143 -0.00686 0.00354 -0.00357 1.96077 A10 1.84801 -0.00058 0.00596 -0.00148 0.00437 1.85238 A11 1.90578 0.00127 0.01063 0.00331 0.01402 1.91980 A12 1.90817 0.00116 -0.00319 0.00528 0.00198 1.91015 A13 1.90790 0.00114 -0.00323 0.00535 0.00203 1.90993 A14 1.90620 0.00126 0.01048 0.00320 0.01376 1.91996 A15 1.96427 -0.00139 -0.00673 0.00353 -0.00345 1.96082 A16 1.84770 -0.00055 0.00604 -0.00132 0.00460 1.85230 A17 1.90013 -0.00051 -0.00624 -0.00389 -0.01012 1.89002 A18 1.93386 0.00013 0.00043 -0.00703 -0.00653 1.92733 A19 2.06312 0.00089 0.00847 -0.00056 0.00794 2.07106 A20 2.09850 0.00055 -0.00755 0.00870 0.00100 2.09950 A21 2.11905 -0.00145 -0.00047 -0.00768 -0.00813 2.11093 A22 2.10757 0.00079 0.00082 0.00143 0.00216 2.10974 A23 2.05579 0.00112 0.00233 0.00651 0.00888 2.06466 A24 2.11963 -0.00191 -0.00311 -0.00794 -0.01101 2.10862 D1 -0.02006 0.00021 0.00241 0.00384 0.00623 -0.01383 D2 -3.08368 0.00023 -0.00447 -0.00369 -0.00810 -3.09178 D3 3.09785 0.00014 0.00466 0.00494 0.00958 3.10744 D4 0.03423 0.00016 -0.00222 -0.00259 -0.00475 0.02948 D5 -2.93778 0.00042 0.02208 -0.00968 0.01241 -2.92537 D6 0.18294 0.00029 0.02363 -0.00958 0.01409 0.19703 D7 0.22665 0.00052 0.01999 -0.01056 0.00940 0.23605 D8 -2.93582 0.00039 0.02154 -0.01045 0.01108 -2.92474 D9 -2.64612 -0.00070 -0.03699 0.02782 -0.00907 -2.65519 D10 1.61163 0.00022 -0.04078 0.03583 -0.00488 1.60675 D11 -0.50698 0.00005 -0.02767 0.02964 0.00203 -0.50494 D12 0.57097 -0.00057 -0.04325 0.02087 -0.02237 0.54860 D13 -1.45446 0.00035 -0.04705 0.02888 -0.01819 -1.47264 D14 2.71012 0.00017 -0.03394 0.02269 -0.01127 2.69885 D15 -1.39918 0.00019 0.05745 -0.04540 0.01210 -1.38708 D16 2.86989 -0.00047 0.04625 -0.04856 -0.00233 2.86756 D17 0.71444 -0.00059 0.04270 -0.04429 -0.00156 0.71289 D18 0.75543 0.00033 0.06119 -0.04929 0.01190 0.76733 D19 -1.25869 -0.00034 0.04999 -0.05244 -0.00253 -1.26121 D20 2.86905 -0.00045 0.04644 -0.04817 -0.00175 2.86729 D21 2.76984 0.00098 0.07240 -0.04631 0.02617 2.79601 D22 0.75572 0.00032 0.06120 -0.04946 0.01174 0.76747 D23 -1.39973 0.00020 0.05765 -0.04519 0.01251 -1.38721 D24 2.70786 0.00018 -0.03345 0.02358 -0.00990 2.69796 D25 -0.50868 0.00006 -0.02703 0.03008 0.00311 -0.50557 D26 -1.45727 0.00036 -0.04644 0.02995 -0.01650 -1.47378 D27 1.60937 0.00023 -0.04002 0.03645 -0.00350 1.60587 D28 0.56788 -0.00054 -0.04257 0.02208 -0.02047 0.54741 D29 -2.64866 -0.00067 -0.03615 0.02858 -0.00747 -2.65613 D30 0.03601 0.00014 -0.00292 -0.00303 -0.00589 0.03012 D31 -3.08393 0.00024 -0.00460 -0.00332 -0.00786 -3.09179 D32 3.10021 0.00012 0.00411 0.00402 0.00812 3.10833 D33 -0.01973 0.00021 0.00244 0.00373 0.00616 -0.01357 Item Value Threshold Converged? Maximum Force 0.006264 0.000450 NO RMS Force 0.001497 0.000300 NO Maximum Displacement 0.034089 0.001800 NO RMS Displacement 0.010229 0.001200 NO Predicted change in Energy=-2.681259D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245546 0.717725 0.147578 2 1 0 -2.198889 1.203428 0.343439 3 6 0 -0.100238 1.421608 0.152656 4 1 0 -0.103073 2.493455 0.339899 5 6 0 1.208646 0.748859 -0.183755 6 1 0 2.042008 1.259246 0.317924 7 1 0 1.387913 0.861616 -1.269070 8 6 0 1.209498 -0.747506 0.183479 9 1 0 1.388799 -0.859815 1.268824 10 1 0 2.043553 -1.257050 -0.317943 11 6 0 -0.098608 -1.421797 -0.152869 12 1 0 -0.100126 -2.493508 -0.340924 13 6 0 -1.244774 -0.719324 -0.147015 14 1 0 -2.197614 -1.206037 -0.342811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087718 0.000000 3 C 1.344324 2.118569 0.000000 4 H 2.120247 2.461021 1.088083 0.000000 5 C 2.476653 3.477910 1.509617 2.244646 0.000000 6 H 3.336206 4.241340 2.154738 2.474900 1.098485 7 H 2.993777 3.947425 2.132953 2.733993 1.105784 8 C 2.859271 3.930500 2.534051 3.500162 1.540769 9 H 3.268883 4.240850 2.944139 3.785896 2.174919 10 H 3.864533 4.948706 3.463021 4.371161 2.176866 11 C 2.446076 3.398427 2.859773 3.946142 2.534090 12 H 3.444218 4.305868 3.946106 5.033223 3.500075 13 C 1.466934 2.201785 2.446090 3.444201 2.859402 14 H 2.201767 2.505288 3.398381 4.305745 3.930589 6 7 8 9 10 6 H 0.000000 7 H 1.761959 0.000000 8 C 2.176740 2.175087 0.000000 9 H 2.412739 3.066632 1.105775 0.000000 10 H 2.595395 2.413142 1.098502 1.761911 0.000000 11 C 3.462928 2.944423 1.509616 2.132936 2.154819 12 H 4.371038 3.785838 2.244691 2.734436 2.474816 13 C 3.864433 3.269468 2.476584 2.993333 3.336384 14 H 4.948594 4.241362 3.477880 3.947100 4.241547 11 12 13 14 11 C 0.000000 12 H 1.088086 0.000000 13 C 1.344320 2.120270 0.000000 14 H 2.118598 2.461106 1.087718 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 -1.258767 -0.727912 -0.101131 2 1 0 -2.211275 -1.226805 -0.265343 3 6 0 -0.112234 -1.428688 -0.061380 4 1 0 -0.113213 -2.510322 -0.179670 5 6 0 1.195500 -0.733524 0.231062 6 1 0 2.029714 -1.273512 -0.237093 7 1 0 1.375043 -0.776308 1.321334 8 6 0 1.193714 0.736281 -0.231147 9 1 0 1.372739 0.779238 -1.321488 10 1 0 2.026916 1.278307 0.236496 11 6 0 -0.115542 1.428436 0.061616 12 1 0 -0.118915 2.509978 0.180726 13 6 0 -1.260480 0.725039 0.100926 14 1 0 -2.214154 1.221626 0.265361 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0520196 5.0393331 2.6682159 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 218.4809255207 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= 1.38D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\cyclohexadiene opt+freq b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000310 0.000023 -0.000528 Ang= -0.07 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) = -233.418849392 A.U. after 9 cycles NFock= 9 Conv=0.79D-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 0.000562587 0.000935767 0.000135035 2 1 0.000067957 0.000290311 -0.000023801 3 6 -0.002335219 -0.001389851 0.000767840 4 1 -0.000126034 -0.000184172 -0.000138230 5 6 0.002023094 0.000581131 -0.001552517 6 1 -0.000413439 -0.001084722 -0.001127081 7 1 0.000220835 0.000100214 0.001326131 8 6 0.002039677 -0.000586046 0.001552214 9 1 0.000216805 -0.000105978 -0.001320147 10 1 -0.000428460 0.001097165 0.001119373 11 6 -0.002336133 0.001383003 -0.000771983 12 1 -0.000128581 0.000185200 0.000156030 13 6 0.000567937 -0.000929002 -0.000149362 14 1 0.000068974 -0.000293020 0.000026499 ------------------------------------------------------------------- Cartesian Forces: Max 0.002336133 RMS 0.000991806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001594290 RMS 0.000583256 Search for a local minimum. Step number 16 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 14 15 16 DE= -2.77D-04 DEPred=-2.68D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.03D-02 DXNew= 1.1133D+00 2.4084D-01 Trust test= 1.03D+00 RLast= 8.03D-02 DXMaxT set to 6.62D-01 ITU= 1 1 1 1 1 0 0 0 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00132 0.01304 0.01458 0.01658 0.02012 Eigenvalues --- 0.02037 0.02369 0.03798 0.04309 0.05449 Eigenvalues --- 0.05460 0.09402 0.09497 0.09845 0.12080 Eigenvalues --- 0.13275 0.15837 0.15966 0.15998 0.20595 Eigenvalues --- 0.21999 0.22076 0.29356 0.31213 0.32320 Eigenvalues --- 0.32528 0.32531 0.32596 0.34931 0.34951 Eigenvalues --- 0.35064 0.35066 0.35315 0.44991 0.53912 Eigenvalues --- 0.56411 RFO step: Lambda=-1.22655037D-04 EMin= 1.32188370D-03 Quartic linear search produced a step of 0.04606. Iteration 1 RMS(Cart)= 0.02590127 RMS(Int)= 0.00035623 Iteration 2 RMS(Cart)= 0.00042973 RMS(Int)= 0.00011019 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05549 0.00007 -0.00003 0.00016 0.00013 2.05562 R2 2.54040 -0.00123 -0.00017 -0.00079 -0.00090 2.53951 R3 2.77210 -0.00005 -0.00007 0.00032 0.00036 2.77246 R4 2.05618 -0.00020 -0.00003 -0.00056 -0.00059 2.05559 R5 2.85276 0.00159 0.00012 0.00269 0.00276 2.85553 R6 2.07584 -0.00133 -0.00041 -0.00306 -0.00346 2.07237 R7 2.08963 -0.00126 -0.00035 -0.00199 -0.00233 2.08729 R8 2.91163 -0.00044 0.00104 -0.00469 -0.00376 2.90787 R9 2.08961 -0.00125 -0.00034 -0.00197 -0.00232 2.08730 R10 2.07587 -0.00134 -0.00041 -0.00309 -0.00350 2.07237 R11 2.85276 0.00159 0.00013 0.00269 0.00277 2.85553 R12 2.05619 -0.00021 -0.00004 -0.00057 -0.00060 2.05558 R13 2.54040 -0.00123 -0.00016 -0.00079 -0.00089 2.53950 R14 2.05549 0.00007 -0.00003 0.00016 0.00013 2.05562 A1 2.10857 -0.00012 -0.00051 0.00005 -0.00040 2.10817 A2 2.06469 0.00047 0.00041 0.00282 0.00328 2.06797 A3 2.10975 -0.00035 0.00010 -0.00290 -0.00291 2.10684 A4 2.11089 -0.00063 -0.00038 -0.00063 -0.00088 2.11001 A5 2.09959 0.00102 0.00005 -0.00384 -0.00406 2.09553 A6 2.07100 -0.00039 0.00037 0.00405 0.00453 2.07553 A7 1.92723 0.00086 -0.00028 0.00779 0.00765 1.93488 A8 1.89003 0.00022 -0.00048 0.00396 0.00358 1.89361 A9 1.96077 -0.00081 -0.00016 -0.01134 -0.01194 1.94883 A10 1.85238 -0.00040 0.00020 -0.00055 -0.00043 1.85195 A11 1.91980 -0.00034 0.00065 -0.00105 -0.00023 1.91957 A12 1.91015 0.00050 0.00009 0.00187 0.00206 1.91220 A13 1.90993 0.00050 0.00009 0.00184 0.00203 1.91196 A14 1.91996 -0.00034 0.00063 -0.00103 -0.00023 1.91973 A15 1.96082 -0.00081 -0.00016 -0.01135 -0.01195 1.94887 A16 1.85230 -0.00039 0.00021 -0.00049 -0.00036 1.85194 A17 1.89002 0.00021 -0.00047 0.00391 0.00354 1.89355 A18 1.92733 0.00086 -0.00030 0.00782 0.00766 1.93499 A19 2.07106 -0.00039 0.00037 0.00405 0.00454 2.07560 A20 2.09950 0.00102 0.00005 -0.00385 -0.00407 2.09543 A21 2.11093 -0.00063 -0.00037 -0.00063 -0.00088 2.11004 A22 2.10974 -0.00035 0.00010 -0.00290 -0.00291 2.10683 A23 2.06466 0.00047 0.00041 0.00282 0.00328 2.06795 A24 2.10862 -0.00012 -0.00051 0.00004 -0.00041 2.10821 D1 -0.01383 -0.00006 0.00029 -0.00231 -0.00202 -0.01584 D2 -3.09178 0.00014 -0.00037 0.00543 0.00503 -3.08675 D3 3.10744 -0.00015 0.00044 -0.00417 -0.00370 3.10374 D4 0.02948 0.00005 -0.00022 0.00358 0.00335 0.03283 D5 -2.92537 0.00002 0.00057 0.01437 0.01492 -2.91044 D6 0.19703 -0.00007 0.00065 0.01243 0.01308 0.21011 D7 0.23605 0.00012 0.00043 0.01621 0.01660 0.25266 D8 -2.92474 0.00002 0.00051 0.01427 0.01476 -2.90997 D9 -2.65519 -0.00005 -0.00042 -0.03559 -0.03593 -2.69112 D10 1.60675 -0.00018 -0.00022 -0.04146 -0.04172 1.56503 D11 -0.50494 -0.00043 0.00009 -0.03932 -0.03918 -0.54412 D12 0.54860 0.00016 -0.00103 -0.02787 -0.02884 0.51976 D13 -1.47264 0.00003 -0.00084 -0.03374 -0.03463 -1.50727 D14 2.69885 -0.00022 -0.00052 -0.03160 -0.03208 2.66676 D15 -1.38708 -0.00022 0.00056 0.05531 0.05586 -1.33121 D16 2.86756 0.00017 -0.00011 0.05543 0.05525 2.92282 D17 0.71289 -0.00013 -0.00007 0.05412 0.05396 0.76685 D18 0.76733 0.00008 0.00055 0.05658 0.05715 0.82448 D19 -1.26121 0.00046 -0.00012 0.05670 0.05654 -1.20468 D20 2.86729 0.00017 -0.00008 0.05539 0.05525 2.92254 D21 2.79601 -0.00031 0.00121 0.05640 0.05768 2.85369 D22 0.76747 0.00008 0.00054 0.05652 0.05707 0.82454 D23 -1.38721 -0.00022 0.00058 0.05521 0.05578 -1.33143 D24 2.69796 -0.00022 -0.00046 -0.03154 -0.03196 2.66600 D25 -0.50557 -0.00043 0.00014 -0.03937 -0.03917 -0.54475 D26 -1.47378 0.00004 -0.00076 -0.03376 -0.03458 -1.50835 D27 1.60587 -0.00017 -0.00016 -0.04159 -0.04179 1.56408 D28 0.54741 0.00017 -0.00094 -0.02784 -0.02871 0.51870 D29 -2.65613 -0.00005 -0.00034 -0.03567 -0.03593 -2.69206 D30 0.03012 0.00005 -0.00027 0.00362 0.00335 0.03347 D31 -3.09179 0.00014 -0.00036 0.00558 0.00519 -3.08660 D32 3.10833 -0.00016 0.00037 -0.00422 -0.00382 3.10451 D33 -0.01357 -0.00006 0.00028 -0.00227 -0.00198 -0.01555 Item Value Threshold Converged? Maximum Force 0.001594 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.092986 0.001800 NO RMS Displacement 0.026019 0.001200 NO Predicted change in Energy=-6.516981D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241706 0.715402 0.158900 2 1 0 -2.192776 1.199726 0.369089 3 6 0 -0.095984 1.417698 0.164840 4 1 0 -0.097266 2.486838 0.365296 5 6 0 1.206805 0.743984 -0.198765 6 1 0 2.055684 1.257310 0.268724 7 1 0 1.356160 0.835458 -1.289340 8 6 0 1.207653 -0.742638 0.198464 9 1 0 1.356922 -0.833662 1.289088 10 1 0 2.057219 -1.255082 -0.268737 11 6 0 -0.094359 -1.417883 -0.165100 12 1 0 -0.094343 -2.486890 -0.366253 13 6 0 -1.240938 -0.716999 -0.158403 14 1 0 -2.191524 -1.202360 -0.368392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087789 0.000000 3 C 1.343849 2.117962 0.000000 4 H 2.119039 2.459234 1.087771 0.000000 5 C 2.474661 3.476681 1.511079 2.248624 0.000000 6 H 3.343427 4.250036 2.160137 2.481182 1.096652 7 H 2.976696 3.934212 2.135970 2.752694 1.104549 8 C 2.850754 3.919797 2.523420 3.487142 1.538777 9 H 3.229519 4.193021 2.905769 3.740826 2.173755 10 H 3.866340 4.949279 3.459484 4.364146 2.173561 11 C 2.443826 3.397144 2.854712 3.940580 2.523456 12 H 3.441933 4.305263 3.940542 5.027241 3.487060 13 C 1.467125 2.204105 2.443836 3.441921 2.850885 14 H 2.204088 2.512746 3.397105 4.305159 3.919907 6 7 8 9 10 6 H 0.000000 7 H 1.759220 0.000000 8 C 2.173450 2.173937 0.000000 9 H 2.429316 3.071523 1.104549 0.000000 10 H 2.569237 2.429706 1.096649 1.759213 0.000000 11 C 3.459413 2.906108 1.511082 2.135929 2.160215 12 H 4.364040 3.740862 2.248669 2.753087 2.481144 13 C 3.866271 3.230180 2.474592 2.976192 3.343582 14 H 4.949209 4.193675 3.476647 3.933783 4.250238 11 12 13 14 11 C 0.000000 12 H 1.087768 0.000000 13 C 1.343848 2.119056 0.000000 14 H 2.117990 2.459307 1.087789 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 -1.256268 -0.727100 -0.108378 2 1 0 -2.206449 -1.226667 -0.284082 3 6 0 -0.109244 -1.425979 -0.065515 4 1 0 -0.108552 -2.506501 -0.190883 5 6 0 1.192313 -0.726129 0.249950 6 1 0 2.042116 -1.269252 -0.180742 7 1 0 1.341901 -0.741008 1.344221 8 6 0 1.190375 0.729152 -0.250041 9 1 0 1.339412 0.744131 -1.344386 10 1 0 2.039015 1.274517 0.180106 11 6 0 -0.112867 1.425710 0.065766 12 1 0 -0.114825 2.506146 0.191839 13 6 0 -1.258142 0.723949 0.108205 14 1 0 -2.209616 1.221020 0.283995 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0570860 5.0530054 2.6840204 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 218.7090269259 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= 1.44D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\cyclohexadiene opt+freq b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001749 0.000000 -0.000057 Ang= 0.20 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) = -233.418884923 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 -0.000084261 0.000334375 0.000033914 2 1 0.000022209 0.000068279 0.000019021 3 6 -0.001036456 -0.000487451 -0.000205339 4 1 0.000031730 0.000009500 -0.000039673 5 6 0.001010566 0.000292899 0.000219516 6 1 -0.000042191 -0.000158385 -0.000186188 7 1 0.000099000 -0.000113468 0.000539133 8 6 0.001009519 -0.000289324 -0.000213383 9 1 0.000099472 0.000105305 -0.000540682 10 1 -0.000045684 0.000164368 0.000177466 11 6 -0.001037486 0.000487244 0.000205797 12 1 0.000030240 -0.000012252 0.000053998 13 6 -0.000080298 -0.000331512 -0.000042082 14 1 0.000023641 -0.000069578 -0.000021497 ------------------------------------------------------------------- Cartesian Forces: Max 0.001037486 RMS 0.000378554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000814085 RMS 0.000228302 Search for a local minimum. Step number 17 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 14 15 16 17 DE= -3.55D-05 DEPred=-6.52D-05 R= 5.45D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 1.1133D+00 6.3748D-01 Trust test= 5.45D-01 RLast= 2.12D-01 DXMaxT set to 6.62D-01 ITU= 1 1 1 1 1 1 0 0 0 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00281 0.01307 0.01459 0.01660 0.02011 Eigenvalues --- 0.02042 0.02368 0.03851 0.04509 0.05437 Eigenvalues --- 0.05476 0.09241 0.09293 0.09840 0.11988 Eigenvalues --- 0.12186 0.15805 0.15957 0.15998 0.20402 Eigenvalues --- 0.20932 0.21999 0.27788 0.31192 0.31947 Eigenvalues --- 0.32528 0.32531 0.32894 0.34286 0.34950 Eigenvalues --- 0.34994 0.35065 0.35071 0.40738 0.52666 Eigenvalues --- 0.53854 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-8.78226673D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68163 0.31837 Iteration 1 RMS(Cart)= 0.01292557 RMS(Int)= 0.00007554 Iteration 2 RMS(Cart)= 0.00009649 RMS(Int)= 0.00001287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05562 0.00001 -0.00004 0.00000 -0.00004 2.05558 R2 2.53951 -0.00014 0.00029 -0.00105 -0.00077 2.53874 R3 2.77246 0.00004 -0.00011 0.00005 -0.00008 2.77239 R4 2.05559 0.00000 0.00019 0.00000 0.00019 2.05578 R5 2.85553 0.00081 -0.00088 0.00237 0.00150 2.85703 R6 2.07237 -0.00019 0.00110 -0.00154 -0.00043 2.07194 R7 2.08729 -0.00053 0.00074 -0.00246 -0.00171 2.08558 R8 2.90787 -0.00017 0.00120 0.00232 0.00353 2.91139 R9 2.08730 -0.00053 0.00074 -0.00245 -0.00171 2.08558 R10 2.07237 -0.00019 0.00112 -0.00156 -0.00044 2.07192 R11 2.85553 0.00081 -0.00088 0.00239 0.00151 2.85704 R12 2.05558 0.00000 0.00019 -0.00001 0.00019 2.05577 R13 2.53950 -0.00014 0.00028 -0.00104 -0.00076 2.53874 R14 2.05562 0.00001 -0.00004 0.00000 -0.00004 2.05558 A1 2.10817 0.00001 0.00013 -0.00160 -0.00147 2.10669 A2 2.06797 0.00016 -0.00104 0.00206 0.00101 2.06899 A3 2.10684 -0.00017 0.00093 -0.00044 0.00049 2.10733 A4 2.11001 -0.00020 0.00028 -0.00209 -0.00183 2.10818 A5 2.09553 0.00048 0.00129 0.00362 0.00495 2.10048 A6 2.07553 -0.00027 -0.00144 -0.00154 -0.00300 2.07253 A7 1.93488 0.00034 -0.00243 0.00123 -0.00123 1.93366 A8 1.89361 -0.00001 -0.00114 -0.00085 -0.00198 1.89163 A9 1.94883 -0.00023 0.00380 0.00032 0.00415 1.95298 A10 1.85195 -0.00009 0.00014 -0.00160 -0.00146 1.85049 A11 1.91957 0.00002 0.00007 0.00039 0.00046 1.92003 A12 1.91220 -0.00003 -0.00066 0.00039 -0.00028 1.91192 A13 1.91196 -0.00003 -0.00065 0.00045 -0.00021 1.91174 A14 1.91973 0.00002 0.00007 0.00032 0.00039 1.92012 A15 1.94887 -0.00022 0.00380 0.00032 0.00415 1.95302 A16 1.85194 -0.00008 0.00011 -0.00154 -0.00142 1.85052 A17 1.89355 -0.00001 -0.00113 -0.00085 -0.00197 1.89158 A18 1.93499 0.00033 -0.00244 0.00119 -0.00127 1.93372 A19 2.07560 -0.00027 -0.00144 -0.00156 -0.00302 2.07258 A20 2.09543 0.00048 0.00130 0.00365 0.00498 2.10041 A21 2.11004 -0.00020 0.00028 -0.00211 -0.00184 2.10820 A22 2.10683 -0.00017 0.00092 -0.00043 0.00050 2.10733 A23 2.06795 0.00016 -0.00105 0.00207 0.00102 2.06896 A24 2.10821 0.00001 0.00013 -0.00162 -0.00149 2.10672 D1 -0.01584 -0.00005 0.00064 -0.00058 0.00007 -0.01577 D2 -3.08675 -0.00004 -0.00160 -0.00032 -0.00192 -3.08867 D3 3.10374 -0.00002 0.00118 0.00076 0.00195 3.10569 D4 0.03283 -0.00002 -0.00107 0.00102 -0.00004 0.03279 D5 -2.91044 -0.00005 -0.00475 -0.00336 -0.00811 -2.91856 D6 0.21011 -0.00003 -0.00416 -0.00237 -0.00653 0.20358 D7 0.25266 -0.00008 -0.00529 -0.00462 -0.00992 0.24274 D8 -2.90997 -0.00005 -0.00470 -0.00364 -0.00834 -2.91832 D9 -2.69112 -0.00002 0.01144 0.00429 0.01574 -2.67538 D10 1.56503 -0.00010 0.01328 0.00604 0.01934 1.58437 D11 -0.54412 0.00009 0.01247 0.00592 0.01841 -0.52571 D12 0.51976 -0.00002 0.00918 0.00457 0.01375 0.53351 D13 -1.50727 -0.00010 0.01102 0.00632 0.01735 -1.48992 D14 2.66676 0.00009 0.01021 0.00620 0.01642 2.68318 D15 -1.33121 -0.00028 -0.01778 -0.01026 -0.02803 -1.35924 D16 2.92282 -0.00017 -0.01759 -0.00884 -0.02641 2.89641 D17 0.76685 -0.00046 -0.01718 -0.01083 -0.02797 0.73888 D18 0.82448 0.00001 -0.01819 -0.00817 -0.02636 0.79811 D19 -1.20468 0.00012 -0.01800 -0.00675 -0.02474 -1.22942 D20 2.92254 -0.00017 -0.01759 -0.00874 -0.02631 2.89623 D21 2.85369 -0.00010 -0.01836 -0.00966 -0.02802 2.82567 D22 0.82454 0.00001 -0.01817 -0.00824 -0.02640 0.79814 D23 -1.33143 -0.00028 -0.01776 -0.01022 -0.02797 -1.35939 D24 2.66600 0.00009 0.01017 0.00657 0.01675 2.68275 D25 -0.54475 0.00009 0.01247 0.00623 0.01872 -0.52603 D26 -1.50835 -0.00009 0.01101 0.00676 0.01778 -1.49058 D27 1.56408 -0.00009 0.01331 0.00642 0.01975 1.58383 D28 0.51870 -0.00001 0.00914 0.00507 0.01420 0.53290 D29 -2.69206 -0.00001 0.01144 0.00473 0.01618 -2.67588 D30 0.03347 -0.00002 -0.00107 0.00070 -0.00037 0.03310 D31 -3.08660 -0.00005 -0.00165 -0.00036 -0.00201 -3.08861 D32 3.10451 -0.00003 0.00122 0.00038 0.00161 3.10612 D33 -0.01555 -0.00005 0.00063 -0.00067 -0.00004 -0.01559 Item Value Threshold Converged? Maximum Force 0.000814 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.042167 0.001800 NO RMS Displacement 0.012920 0.001200 NO Predicted change in Energy=-2.335601D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244874 0.716659 0.153021 2 1 0 -2.195734 1.204251 0.356383 3 6 0 -0.099115 1.418114 0.159151 4 1 0 -0.102551 2.488563 0.353021 5 6 0 1.209403 0.746856 -0.191501 6 1 0 2.050723 1.258366 0.290868 7 1 0 1.372978 0.849456 -1.278120 8 6 0 1.210274 -0.745495 0.191213 9 1 0 1.373919 -0.847707 1.277858 10 1 0 2.052206 -1.256080 -0.291051 11 6 0 -0.097493 -1.418306 -0.159301 12 1 0 -0.099669 -2.488686 -0.353561 13 6 0 -1.244084 -0.718218 -0.152691 14 1 0 -2.194437 -1.206871 -0.355876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087767 0.000000 3 C 1.343444 2.116707 0.000000 4 H 2.117675 2.455786 1.087869 0.000000 5 C 2.478525 3.479130 1.511874 2.247504 0.000000 6 H 3.342664 4.247307 2.159784 2.480692 1.096421 7 H 2.986461 3.941216 2.134520 2.743078 1.103641 8 C 2.857815 3.928064 2.529176 3.494113 1.540643 9 H 3.251243 4.219251 2.924941 3.763773 2.174561 10 H 3.867769 4.951504 3.461528 4.368084 2.175311 11 C 2.443790 3.397993 2.854241 3.940321 2.529218 12 H 3.441273 4.305263 3.940299 5.027154 3.494090 13 C 1.467083 2.204695 2.443791 3.441263 2.857892 14 H 2.204680 2.514125 3.397966 4.305201 3.928129 6 7 8 9 10 6 H 0.000000 7 H 1.757347 0.000000 8 C 2.175257 2.174691 0.000000 9 H 2.422345 3.068125 1.103642 0.000000 10 H 2.580905 2.422589 1.096414 1.757360 0.000000 11 C 3.461510 2.925198 1.511883 2.134493 2.159833 12 H 4.368051 3.763866 2.247542 2.743319 2.480683 13 C 3.867736 3.251646 2.478485 2.986165 3.342748 14 H 4.951469 4.219652 3.479114 3.940971 4.247423 11 12 13 14 11 C 0.000000 12 H 1.087867 0.000000 13 C 1.343443 2.117686 0.000000 14 H 2.116725 2.455832 1.087767 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 -1.258868 -0.727163 -0.104633 2 1 0 -2.209016 -1.228652 -0.274820 3 6 0 -0.112070 -1.425770 -0.064071 4 1 0 -0.113931 -2.506783 -0.186001 5 6 0 1.195472 -0.730659 0.240753 6 1 0 2.037520 -1.272008 -0.206500 7 1 0 1.359260 -0.760201 1.331773 8 6 0 1.194110 0.732793 -0.240796 9 1 0 1.357541 0.762429 -1.331868 10 1 0 2.035311 1.275694 0.206151 11 6 0 -0.114633 1.425587 0.064195 12 1 0 -0.118384 2.506548 0.186519 13 6 0 -1.260186 0.724931 0.104545 14 1 0 -2.211250 1.224663 0.274783 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0509661 5.0450304 2.6745543 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 218.5637587196 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= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\cyclohexadiene opt+freq b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000957 0.000005 0.000187 Ang= -0.11 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) = -233.418909169 A.U. after 9 cycles NFock= 9 Conv=0.55D-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 -0.000020809 0.000188885 0.000068716 2 1 -0.000028603 -0.000015459 -0.000043081 3 6 -0.000409237 -0.000292972 0.000143928 4 1 0.000082161 0.000002045 -0.000049992 5 6 0.000141567 -0.000283297 0.000045025 6 1 0.000083605 -0.000189013 -0.000071348 7 1 0.000151142 -0.000059945 0.000021344 8 6 0.000136781 0.000286047 -0.000039427 9 1 0.000153824 0.000052697 -0.000022965 10 1 0.000084159 0.000189406 0.000067155 11 6 -0.000407947 0.000300194 -0.000147774 12 1 0.000082063 -0.000003811 0.000058610 13 6 -0.000020984 -0.000188677 -0.000071916 14 1 -0.000027722 0.000013901 0.000041726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409237 RMS 0.000155306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000615388 RMS 0.000121524 Search for a local minimum. Step number 18 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 14 15 16 17 18 DE= -2.42D-05 DEPred=-2.34D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 1.1133D+00 3.0736D-01 Trust test= 1.04D+00 RLast= 1.02D-01 DXMaxT set to 6.62D-01 ITU= 1 1 1 1 1 1 1 0 0 0 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00272 0.01305 0.01466 0.01658 0.02010 Eigenvalues --- 0.02038 0.02367 0.03828 0.04510 0.05466 Eigenvalues --- 0.05572 0.09334 0.09515 0.09804 0.12024 Eigenvalues --- 0.13261 0.15628 0.15960 0.15998 0.20298 Eigenvalues --- 0.20502 0.21999 0.29881 0.31192 0.31221 Eigenvalues --- 0.32527 0.32531 0.32719 0.33114 0.34950 Eigenvalues --- 0.34998 0.35065 0.35070 0.36299 0.52539 Eigenvalues --- 0.53879 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-2.06347106D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16206 -0.08953 -0.07254 Iteration 1 RMS(Cart)= 0.00148386 RMS(Int)= 0.00000467 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000454 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05558 0.00001 0.00000 -0.00001 -0.00001 2.05557 R2 2.53874 -0.00006 -0.00019 -0.00003 -0.00021 2.53853 R3 2.77239 -0.00001 0.00001 0.00022 0.00024 2.77263 R4 2.05578 -0.00001 -0.00001 0.00005 0.00003 2.05581 R5 2.85703 0.00030 0.00044 0.00022 0.00066 2.85769 R6 2.07194 -0.00006 -0.00032 0.00024 -0.00009 2.07185 R7 2.08558 0.00000 -0.00045 0.00039 -0.00006 2.08552 R8 2.91139 -0.00062 0.00030 -0.00181 -0.00151 2.90988 R9 2.08558 -0.00001 -0.00045 0.00038 -0.00006 2.08552 R10 2.07192 -0.00005 -0.00033 0.00025 -0.00008 2.07184 R11 2.85704 0.00029 0.00045 0.00021 0.00066 2.85770 R12 2.05577 -0.00001 -0.00001 0.00005 0.00003 2.05580 R13 2.53874 -0.00006 -0.00019 -0.00003 -0.00021 2.53853 R14 2.05558 0.00001 0.00000 -0.00001 -0.00001 2.05557 A1 2.10669 0.00010 -0.00027 0.00061 0.00035 2.10704 A2 2.06899 0.00004 0.00040 -0.00036 0.00005 2.06904 A3 2.10733 -0.00014 -0.00013 -0.00026 -0.00040 2.10693 A4 2.10818 -0.00001 -0.00036 0.00053 0.00018 2.10836 A5 2.10048 0.00020 0.00051 0.00044 0.00093 2.10141 A6 2.07253 -0.00019 -0.00016 -0.00104 -0.00120 2.07133 A7 1.93366 0.00019 0.00036 0.00071 0.00107 1.93473 A8 1.89163 0.00008 -0.00006 0.00086 0.00081 1.89243 A9 1.95298 -0.00007 -0.00019 0.00031 0.00010 1.95308 A10 1.85049 -0.00004 -0.00027 -0.00062 -0.00089 1.84960 A11 1.92003 -0.00015 0.00006 -0.00111 -0.00104 1.91899 A12 1.91192 -0.00001 0.00010 -0.00018 -0.00008 1.91185 A13 1.91174 0.00000 0.00011 -0.00012 -0.00001 1.91174 A14 1.92012 -0.00015 0.00005 -0.00113 -0.00107 1.91904 A15 1.95302 -0.00008 -0.00019 0.00030 0.00009 1.95311 A16 1.85052 -0.00004 -0.00026 -0.00064 -0.00090 1.84962 A17 1.89158 0.00008 -0.00006 0.00088 0.00082 1.89241 A18 1.93372 0.00019 0.00035 0.00069 0.00104 1.93477 A19 2.07258 -0.00019 -0.00016 -0.00106 -0.00122 2.07137 A20 2.10041 0.00021 0.00051 0.00046 0.00096 2.10137 A21 2.10820 -0.00001 -0.00036 0.00053 0.00017 2.10837 A22 2.10733 -0.00014 -0.00013 -0.00026 -0.00040 2.10693 A23 2.06896 0.00004 0.00040 -0.00034 0.00006 2.06903 A24 2.10672 0.00010 -0.00027 0.00060 0.00033 2.10705 D1 -0.01577 -0.00003 -0.00014 -0.00025 -0.00038 -0.01616 D2 -3.08867 0.00001 0.00005 0.00108 0.00113 -3.08754 D3 3.10569 -0.00005 0.00005 -0.00076 -0.00071 3.10497 D4 0.03279 -0.00001 0.00024 0.00056 0.00080 0.03359 D5 -2.91856 -0.00004 -0.00023 -0.00188 -0.00211 -2.92067 D6 0.20358 -0.00006 -0.00011 -0.00244 -0.00255 0.20103 D7 0.24274 -0.00003 -0.00040 -0.00138 -0.00179 0.24095 D8 -2.91832 -0.00004 -0.00028 -0.00194 -0.00222 -2.92054 D9 -2.67538 0.00003 -0.00006 0.00126 0.00120 -2.67418 D10 1.58437 -0.00007 0.00011 0.00111 0.00121 1.58558 D11 -0.52571 -0.00007 0.00014 0.00056 0.00071 -0.52500 D12 0.53351 0.00006 0.00014 0.00249 0.00263 0.53615 D13 -1.48992 -0.00004 0.00030 0.00234 0.00264 -1.48728 D14 2.68318 -0.00004 0.00033 0.00180 0.00214 2.68532 D15 -1.35924 -0.00010 -0.00049 -0.00255 -0.00304 -1.36229 D16 2.89641 0.00004 -0.00027 -0.00106 -0.00133 2.89507 D17 0.73888 -0.00005 -0.00062 -0.00134 -0.00196 0.73692 D18 0.79811 -0.00001 -0.00013 -0.00222 -0.00235 0.79577 D19 -1.22942 0.00012 0.00009 -0.00073 -0.00064 -1.23006 D20 2.89623 0.00004 -0.00026 -0.00100 -0.00126 2.89497 D21 2.82567 -0.00015 -0.00036 -0.00371 -0.00407 2.82160 D22 0.79814 -0.00001 -0.00014 -0.00222 -0.00236 0.79578 D23 -1.35939 -0.00010 -0.00049 -0.00250 -0.00298 -1.36238 D24 2.68275 -0.00004 0.00040 0.00193 0.00233 2.68508 D25 -0.52603 -0.00007 0.00019 0.00064 0.00083 -0.52519 D26 -1.49058 -0.00004 0.00037 0.00255 0.00292 -1.48765 D27 1.58383 -0.00007 0.00017 0.00126 0.00143 1.58525 D28 0.53290 0.00007 0.00022 0.00268 0.00290 0.53580 D29 -2.67588 0.00004 0.00002 0.00138 0.00140 -2.67448 D30 0.03310 -0.00001 0.00018 0.00049 0.00067 0.03378 D31 -3.08861 0.00001 0.00005 0.00107 0.00112 -3.08748 D32 3.10612 -0.00005 -0.00002 -0.00089 -0.00091 3.10521 D33 -0.01559 -0.00003 -0.00015 -0.00031 -0.00046 -0.01605 Item Value Threshold Converged? Maximum Force 0.000615 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.004279 0.001800 NO RMS Displacement 0.001484 0.001200 NO Predicted change in Energy=-2.340265D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245797 0.716816 0.152607 2 1 0 -2.196754 1.204805 0.354533 3 6 0 -0.099733 1.417553 0.159298 4 1 0 -0.102588 2.488255 0.351873 5 6 0 1.209532 0.746640 -0.190743 6 1 0 2.050971 1.256784 0.292760 7 1 0 1.375150 0.850188 -1.276929 8 6 0 1.210412 -0.745271 0.190467 9 1 0 1.376184 -0.848505 1.276660 10 1 0 2.052426 -1.254469 -0.293021 11 6 0 -0.098107 -1.417729 -0.159412 12 1 0 -0.099720 -2.488394 -0.352202 13 6 0 -1.244996 -0.718349 -0.152366 14 1 0 -2.195432 -1.207425 -0.354112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087762 0.000000 3 C 1.343331 2.116807 0.000000 4 H 2.117695 2.456173 1.087887 0.000000 5 C 2.479399 3.479946 1.512226 2.247068 0.000000 6 H 3.343634 4.248492 2.160830 2.481498 1.096376 7 H 2.988432 3.942831 2.135400 2.742256 1.103609 8 C 2.858688 3.929185 2.528885 3.493667 1.539844 9 H 3.253999 4.222829 2.926063 3.765099 2.173829 10 H 3.868181 4.952058 3.460648 4.366687 2.173792 11 C 2.443529 3.397961 2.853139 3.939308 2.528911 12 H 3.441177 4.305431 3.939296 5.026208 3.493659 13 C 1.467211 2.204838 2.443529 3.441172 2.858736 14 H 2.204830 2.514166 3.397948 4.305399 3.929228 6 7 8 9 10 6 H 0.000000 7 H 1.756694 0.000000 8 C 2.173758 2.173909 0.000000 9 H 2.419842 3.066981 1.103609 0.000000 10 H 2.578669 2.419992 1.096372 1.756704 0.000000 11 C 3.460638 2.926222 1.512229 2.135381 2.160855 12 H 4.366669 3.765168 2.247090 2.742392 2.481492 13 C 3.868163 3.254246 2.479373 2.988250 3.343680 14 H 4.952040 4.223081 3.479932 3.942674 4.248557 11 12 13 14 11 C 0.000000 12 H 1.087885 0.000000 13 C 1.343330 2.117699 0.000000 14 H 2.116815 2.456195 1.087762 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 -1.259733 -0.726832 -0.104236 2 1 0 -2.210156 -1.228277 -0.272980 3 6 0 -0.112886 -1.425174 -0.064263 4 1 0 -0.114554 -2.506352 -0.184884 5 6 0 1.195650 -0.730921 0.239996 6 1 0 2.037628 -1.271286 -0.208467 7 1 0 1.361455 -0.761496 1.330650 8 6 0 1.194835 0.732193 -0.240022 9 1 0 1.360420 0.762824 -1.330708 10 1 0 2.036309 1.273488 0.208254 11 6 0 -0.114414 1.425064 0.064339 12 1 0 -0.117213 2.506214 0.185177 13 6 0 -1.260519 0.725500 0.104187 14 1 0 -2.211489 1.225902 0.272945 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0542140 5.0414911 2.6739716 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 218.5592519421 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= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\cyclohexadiene opt+freq b3lyp_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 0.000003 0.000181 Ang= -0.02 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) = -233.418911821 A.U. after 8 cycles NFock= 8 Conv=0.32D-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 -0.000006666 0.000007427 0.000009446 2 1 -0.000003554 -0.000001411 -0.000010517 3 6 -0.000053060 -0.000022353 0.000008061 4 1 0.000018656 -0.000000082 -0.000004000 5 6 0.000021036 -0.000054922 0.000042130 6 1 0.000007613 -0.000023051 -0.000009163 7 1 0.000015598 -0.000013489 -0.000014676 8 6 0.000019036 0.000056470 -0.000039259 9 1 0.000017415 0.000008788 0.000013759 10 1 0.000008601 0.000023412 0.000006804 11 6 -0.000052512 0.000026658 -0.000009498 12 1 0.000018944 -0.000001005 0.000008682 13 6 -0.000007965 -0.000007259 -0.000010951 14 1 -0.000003144 0.000000816 0.000009183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056470 RMS 0.000022499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101236 RMS 0.000016998 Search for a local minimum. Step number 19 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 14 15 16 17 18 19 DE= -2.65D-06 DEPred=-2.34D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 1.1133D+00 3.5851D-02 Trust test= 1.13D+00 RLast= 1.20D-02 DXMaxT set to 6.62D-01 ITU= 1 1 1 1 1 1 1 1 0 0 0 0 -1 -1 1 1 1 1 0 DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 22326219 trying DSYEV. Eigenvalues --- 0.00270 0.01304 0.01456 0.01659 0.02006 Eigenvalues --- 0.02039 0.02367 0.03826 0.04495 0.05467 Eigenvalues --- 0.05531 0.09333 0.09485 0.09793 0.12026 Eigenvalues --- 0.13161 0.15422 0.15958 0.15998 0.20495 Eigenvalues --- 0.20552 0.21999 0.27764 0.31197 0.31419 Eigenvalues --- 0.32509 0.32530 0.32531 0.33082 0.34928 Eigenvalues --- 0.34951 0.35065 0.35071 0.35852 0.52585 Eigenvalues --- 0.53878 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-4.27281230D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16247 -0.17393 0.00318 0.00827 Iteration 1 RMS(Cart)= 0.00027198 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R2 2.53853 0.00000 -0.00002 0.00000 -0.00002 2.53851 R3 2.77263 -0.00001 0.00004 -0.00002 0.00002 2.77265 R4 2.05581 0.00000 0.00001 0.00000 0.00000 2.05581 R5 2.85769 0.00004 0.00007 0.00002 0.00009 2.85778 R6 2.07185 -0.00001 0.00002 -0.00004 -0.00002 2.07183 R7 2.08552 0.00001 0.00003 0.00002 0.00005 2.08556 R8 2.90988 -0.00010 -0.00025 -0.00006 -0.00032 2.90957 R9 2.08552 0.00001 0.00003 0.00002 0.00005 2.08556 R10 2.07184 -0.00001 0.00002 -0.00004 -0.00002 2.07183 R11 2.85770 0.00003 0.00007 0.00002 0.00009 2.85779 R12 2.05580 0.00000 0.00001 0.00000 0.00000 2.05581 R13 2.53853 0.00000 -0.00002 0.00000 -0.00002 2.53851 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.10704 0.00001 0.00008 -0.00002 0.00006 2.10710 A2 2.06904 0.00000 -0.00003 0.00002 -0.00001 2.06903 A3 2.10693 -0.00002 -0.00005 0.00000 -0.00004 2.10689 A4 2.10836 0.00001 0.00006 0.00005 0.00010 2.10846 A5 2.10141 0.00002 0.00013 -0.00002 0.00011 2.10152 A6 2.07133 -0.00003 -0.00020 -0.00002 -0.00022 2.07111 A7 1.93473 0.00002 0.00013 0.00003 0.00015 1.93488 A8 1.89243 0.00001 0.00012 -0.00007 0.00005 1.89249 A9 1.95308 0.00000 0.00007 0.00001 0.00008 1.95316 A10 1.84960 0.00000 -0.00012 0.00003 -0.00009 1.84951 A11 1.91899 -0.00002 -0.00017 0.00005 -0.00013 1.91887 A12 1.91185 -0.00001 -0.00003 -0.00005 -0.00008 1.91176 A13 1.91174 0.00000 -0.00002 -0.00001 -0.00003 1.91171 A14 1.91904 -0.00002 -0.00018 0.00003 -0.00015 1.91889 A15 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A16 1.84962 0.00000 -0.00013 0.00003 -0.00010 1.84952 A17 1.89241 0.00001 0.00013 -0.00006 0.00006 1.89247 A18 1.93477 0.00002 0.00012 0.00001 0.00013 1.93490 A19 2.07137 -0.00003 -0.00020 -0.00004 -0.00024 2.07113 A20 2.10137 0.00002 0.00013 0.00000 0.00013 2.10150 A21 2.10837 0.00001 0.00006 0.00004 0.00010 2.10847 A22 2.10693 -0.00002 -0.00005 0.00000 -0.00004 2.10689 A23 2.06903 0.00001 -0.00003 0.00002 -0.00001 2.06902 A24 2.10705 0.00001 0.00007 -0.00003 0.00005 2.10710 D1 -0.01616 0.00000 -0.00005 0.00014 0.00010 -0.01606 D2 -3.08754 0.00000 0.00016 0.00005 0.00022 -3.08732 D3 3.10497 0.00000 -0.00011 0.00012 0.00001 3.10499 D4 0.03359 0.00000 0.00010 0.00003 0.00013 0.03372 D5 -2.92067 -0.00001 -0.00037 -0.00001 -0.00039 -2.92105 D6 0.20103 -0.00001 -0.00045 -0.00009 -0.00053 0.20049 D7 0.24095 -0.00001 -0.00031 0.00001 -0.00030 0.24065 D8 -2.92054 -0.00001 -0.00039 -0.00006 -0.00045 -2.92099 D9 -2.67418 0.00000 0.00031 -0.00013 0.00018 -2.67399 D10 1.58558 -0.00001 0.00032 -0.00014 0.00018 1.58576 D11 -0.52500 -0.00001 0.00023 -0.00003 0.00019 -0.52481 D12 0.53615 0.00001 0.00051 -0.00022 0.00029 0.53644 D13 -1.48728 -0.00001 0.00052 -0.00023 0.00028 -1.48699 D14 2.68532 0.00000 0.00042 -0.00013 0.00030 2.68562 D15 -1.36229 -0.00001 -0.00064 0.00007 -0.00056 -1.36285 D16 2.89507 0.00000 -0.00037 0.00003 -0.00034 2.89473 D17 0.73692 -0.00001 -0.00044 -0.00001 -0.00045 0.73646 D18 0.79577 0.00000 -0.00055 0.00015 -0.00040 0.79537 D19 -1.23006 0.00002 -0.00029 0.00011 -0.00018 -1.23023 D20 2.89497 0.00000 -0.00036 0.00007 -0.00029 2.89468 D21 2.82160 -0.00002 -0.00082 0.00019 -0.00063 2.82098 D22 0.79578 0.00000 -0.00055 0.00015 -0.00040 0.79538 D23 -1.36238 -0.00001 -0.00063 0.00011 -0.00052 -1.36289 D24 2.68508 0.00000 0.00045 -0.00003 0.00042 2.68551 D25 -0.52519 0.00000 0.00024 0.00006 0.00030 -0.52489 D26 -1.48765 -0.00001 0.00056 -0.00008 0.00048 -1.48717 D27 1.58525 -0.00001 0.00035 0.00001 0.00036 1.58561 D28 0.53580 0.00001 0.00055 -0.00007 0.00047 0.53627 D29 -2.67448 0.00001 0.00034 0.00001 0.00035 -2.67413 D30 0.03378 0.00000 0.00009 -0.00007 0.00002 0.03380 D31 -3.08748 0.00000 0.00016 0.00001 0.00017 -3.08731 D32 3.10521 -0.00001 -0.00013 0.00002 -0.00012 3.10510 D33 -0.01605 0.00000 -0.00006 0.00010 0.00004 -0.01601 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000830 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-5.216510D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,13) 1.4672 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0879 -DE/DX = 0.0 ! ! R5 R(3,5) 1.5122 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0964 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1036 -DE/DX = 0.0 ! ! R8 R(5,8) 1.5398 -DE/DX = -0.0001 ! ! R9 R(8,9) 1.1036 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0964 -DE/DX = 0.0 ! ! R11 R(8,11) 1.5122 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0879 -DE/DX = 0.0 ! ! R13 R(11,13) 1.3433 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.7245 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.5472 -DE/DX = 0.0 ! ! A3 A(3,1,13) 120.7183 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.8001 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.4019 -DE/DX = 0.0 ! ! A6 A(4,3,5) 118.6787 -DE/DX = 0.0 ! ! A7 A(3,5,6) 110.8519 -DE/DX = 0.0 ! ! A8 A(3,5,7) 108.4285 -DE/DX = 0.0 ! ! A9 A(3,5,8) 111.9032 -DE/DX = 0.0 ! ! A10 A(6,5,7) 105.9743 -DE/DX = 0.0 ! ! A11 A(6,5,8) 109.9501 -DE/DX = 0.0 ! ! A12 A(7,5,8) 109.5407 -DE/DX = 0.0 ! ! A13 A(5,8,9) 109.5345 -DE/DX = 0.0 ! ! A14 A(5,8,10) 109.953 -DE/DX = 0.0 ! ! A15 A(5,8,11) 111.9048 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.9754 -DE/DX = 0.0 ! ! A17 A(9,8,11) 108.4268 -DE/DX = 0.0 ! ! A18 A(10,8,11) 110.8539 -DE/DX = 0.0 ! ! A19 A(8,11,12) 118.6806 -DE/DX = 0.0 ! ! A20 A(8,11,13) 120.3996 -DE/DX = 0.0 ! ! A21 A(12,11,13) 120.8007 -DE/DX = 0.0 ! ! A22 A(1,13,11) 120.7183 -DE/DX = 0.0 ! ! A23 A(1,13,14) 118.5464 -DE/DX = 0.0 ! ! A24 A(11,13,14) 120.7253 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.9257 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -176.9032 -DE/DX = 0.0 ! ! D3 D(13,1,3,4) 177.9019 -DE/DX = 0.0 ! ! D4 D(13,1,3,5) 1.9245 -DE/DX = 0.0 ! ! D5 D(2,1,13,11) -167.3418 -DE/DX = 0.0 ! ! D6 D(2,1,13,14) 11.5181 -DE/DX = 0.0 ! ! D7 D(3,1,13,11) 13.8055 -DE/DX = 0.0 ! ! D8 D(3,1,13,14) -167.3346 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -153.2192 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) 90.8471 -DE/DX = 0.0 ! ! D11 D(1,3,5,8) -30.0805 -DE/DX = 0.0 ! ! D12 D(4,3,5,6) 30.719 -DE/DX = 0.0 ! ! D13 D(4,3,5,7) -85.2148 -DE/DX = 0.0 ! ! D14 D(4,3,5,8) 153.8576 -DE/DX = 0.0 ! ! D15 D(3,5,8,9) -78.0532 -DE/DX = 0.0 ! ! D16 D(3,5,8,10) 165.8755 -DE/DX = 0.0 ! ! D17 D(3,5,8,11) 42.2222 -DE/DX = 0.0 ! ! D18 D(6,5,8,9) 45.5942 -DE/DX = 0.0 ! ! D19 D(6,5,8,10) -70.4771 -DE/DX = 0.0 ! ! D20 D(6,5,8,11) 165.8697 -DE/DX = 0.0 ! ! D21 D(7,5,8,9) 161.666 -DE/DX = 0.0 ! ! D22 D(7,5,8,10) 45.5948 -DE/DX = 0.0 ! ! D23 D(7,5,8,11) -78.0585 -DE/DX = 0.0 ! ! D24 D(5,8,11,12) 153.844 -DE/DX = 0.0 ! ! D25 D(5,8,11,13) -30.0914 -DE/DX = 0.0 ! ! D26 D(9,8,11,12) -85.2363 -DE/DX = 0.0 ! ! D27 D(9,8,11,13) 90.8283 -DE/DX = 0.0 ! ! D28 D(10,8,11,12) 30.699 -DE/DX = 0.0 ! ! D29 D(10,8,11,13) -153.2364 -DE/DX = 0.0 ! ! D30 D(8,11,13,1) 1.9352 -DE/DX = 0.0 ! ! D31 D(8,11,13,14) -176.8998 -DE/DX = 0.0 ! ! D32 D(12,11,13,1) 177.9155 -DE/DX = 0.0 ! ! D33 D(12,11,13,14) -0.9195 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245797 0.716816 0.152607 2 1 0 -2.196754 1.204805 0.354533 3 6 0 -0.099733 1.417553 0.159298 4 1 0 -0.102588 2.488255 0.351873 5 6 0 1.209532 0.746640 -0.190743 6 1 0 2.050971 1.256784 0.292760 7 1 0 1.375150 0.850188 -1.276929 8 6 0 1.210412 -0.745271 0.190467 9 1 0 1.376184 -0.848505 1.276660 10 1 0 2.052426 -1.254469 -0.293021 11 6 0 -0.098107 -1.417729 -0.159412 12 1 0 -0.099720 -2.488394 -0.352202 13 6 0 -1.244996 -0.718349 -0.152366 14 1 0 -2.195432 -1.207425 -0.354112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087762 0.000000 3 C 1.343331 2.116807 0.000000 4 H 2.117695 2.456173 1.087887 0.000000 5 C 2.479399 3.479946 1.512226 2.247068 0.000000 6 H 3.343634 4.248492 2.160830 2.481498 1.096376 7 H 2.988432 3.942831 2.135400 2.742256 1.103609 8 C 2.858688 3.929185 2.528885 3.493667 1.539844 9 H 3.253999 4.222829 2.926063 3.765099 2.173829 10 H 3.868181 4.952058 3.460648 4.366687 2.173792 11 C 2.443529 3.397961 2.853139 3.939308 2.528911 12 H 3.441177 4.305431 3.939296 5.026208 3.493659 13 C 1.467211 2.204838 2.443529 3.441172 2.858736 14 H 2.204830 2.514166 3.397948 4.305399 3.929228 6 7 8 9 10 6 H 0.000000 7 H 1.756694 0.000000 8 C 2.173758 2.173909 0.000000 9 H 2.419842 3.066981 1.103609 0.000000 10 H 2.578669 2.419992 1.096372 1.756704 0.000000 11 C 3.460638 2.926222 1.512229 2.135381 2.160855 12 H 4.366669 3.765168 2.247090 2.742392 2.481492 13 C 3.868163 3.254246 2.479373 2.988250 3.343680 14 H 4.952040 4.223081 3.479932 3.942674 4.248557 11 12 13 14 11 C 0.000000 12 H 1.087885 0.000000 13 C 1.343330 2.117699 0.000000 14 H 2.116815 2.456195 1.087762 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 -1.259733 -0.726832 -0.104236 2 1 0 -2.210156 -1.228277 -0.272980 3 6 0 -0.112886 -1.425174 -0.064263 4 1 0 -0.114554 -2.506352 -0.184884 5 6 0 1.195650 -0.730921 0.239996 6 1 0 2.037628 -1.271286 -0.208467 7 1 0 1.361455 -0.761496 1.330650 8 6 0 1.194835 0.732193 -0.240022 9 1 0 1.360420 0.762824 -1.330708 10 1 0 2.036309 1.273488 0.208254 11 6 0 -0.114414 1.425064 0.064339 12 1 0 -0.117213 2.506214 0.185177 13 6 0 -1.260519 0.725500 0.104187 14 1 0 -2.211489 1.225902 0.272945 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0542140 5.0414911 2.6739716 ********************************************************************** 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 -- -10.18493 -10.18473 -10.18128 -10.18127 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83031 -0.73479 -0.73435 -0.61259 Alpha occ. eigenvalues -- -0.58237 -0.50040 -0.48285 -0.43743 -0.41425 Alpha occ. eigenvalues -- -0.40957 -0.38580 -0.36474 -0.32812 -0.31322 Alpha occ. eigenvalues -- -0.29943 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08743 0.09760 0.13979 0.14123 Alpha virt. eigenvalues -- 0.15345 0.16856 0.17387 0.19453 0.21215 Alpha virt. eigenvalues -- 0.23451 0.25637 0.26987 0.34214 0.40889 Alpha virt. eigenvalues -- 0.48234 0.48785 0.53097 0.55217 0.58236 Alpha virt. eigenvalues -- 0.58619 0.60156 0.60878 0.63740 0.64304 Alpha virt. eigenvalues -- 0.64834 0.66196 0.72451 0.73461 0.76571 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85169 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90951 0.91250 0.94335 0.95273 0.96500 Alpha virt. eigenvalues -- 1.06329 1.06653 1.08643 1.16665 1.25078 Alpha virt. eigenvalues -- 1.34535 1.38600 1.41102 1.50854 1.51744 Alpha virt. eigenvalues -- 1.57886 1.59850 1.70376 1.72757 1.85289 Alpha virt. eigenvalues -- 1.86095 1.90208 1.93358 1.94351 2.00714 Alpha virt. eigenvalues -- 2.03644 2.05497 2.18141 2.18773 2.22659 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38332 2.38950 2.52033 Alpha virt. eigenvalues -- 2.53025 2.55996 2.60912 2.67927 2.69185 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17487 4.09922 4.16099 Alpha virt. eigenvalues -- 4.17203 4.37328 4.38661 4.60241 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18493 -10.18473 -10.18128 -10.18127 -10.17874 1 1 C 1S 0.00112 -0.00182 0.13181 -0.07615 0.69404 2 2S -0.00011 -0.00020 0.00600 -0.00355 0.03449 3 2PX -0.00011 -0.00001 -0.00026 0.00018 0.00009 4 2PY -0.00001 -0.00005 0.00007 -0.00018 -0.00007 5 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 6 3S 0.00036 0.00227 0.00310 -0.00242 -0.00826 7 3PX 0.00015 0.00101 0.00203 -0.00165 -0.00131 8 3PY -0.00034 0.00138 -0.00034 0.00027 0.00073 9 3PZ -0.00002 0.00014 0.00026 -0.00013 -0.00014 10 4XX 0.00000 -0.00005 -0.00144 0.00086 -0.00653 11 4YY 0.00001 0.00000 -0.00149 0.00085 -0.00681 12 4ZZ -0.00011 -0.00004 -0.00143 0.00080 -0.00678 13 4XY -0.00004 0.00000 0.00007 0.00001 -0.00006 14 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 15 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 16 2 H 1S -0.00004 0.00007 -0.00007 0.00001 -0.00032 17 2S 0.00013 0.00033 0.00058 -0.00030 0.00116 18 3 C 1S 0.02271 -0.02460 0.81904 -0.53889 -0.11412 19 2S 0.00084 -0.00112 0.04074 -0.02681 -0.00615 20 2PX -0.00013 0.00006 0.00009 -0.00009 0.00020 21 2PY -0.00013 -0.00001 0.00013 -0.00008 -0.00021 22 2PZ -0.00001 0.00003 0.00003 -0.00004 -0.00002 23 3S 0.00315 -0.00422 -0.01246 0.00837 0.00525 24 3PX 0.00193 -0.00160 0.00001 0.00002 -0.00117 25 3PY 0.00131 -0.00170 -0.00217 0.00121 0.00154 26 3PZ 0.00036 -0.00041 -0.00043 0.00017 0.00013 27 4XX -0.00050 0.00047 -0.00756 0.00504 0.00087 28 4YY -0.00030 0.00034 -0.00764 0.00503 0.00094 29 4ZZ -0.00041 0.00030 -0.00786 0.00516 0.00096 30 4XY -0.00007 0.00012 -0.00012 0.00006 0.00001 31 4XZ -0.00003 0.00006 0.00002 -0.00003 -0.00002 32 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 33 4 H 1S -0.00007 0.00005 -0.00036 0.00021 0.00003 34 2S 0.00037 -0.00020 0.00115 -0.00088 0.00009 35 5 C 1S 0.70447 -0.69910 -0.02728 0.01969 0.00256 36 2S 0.03545 -0.03558 -0.00159 0.00094 0.00008 37 2PX -0.00008 0.00004 0.00021 -0.00006 0.00006 38 2PY -0.00001 -0.00005 -0.00003 -0.00014 0.00001 39 2PZ 0.00004 0.00003 0.00003 -0.00011 -0.00002 40 3S -0.01098 0.01832 0.00336 -0.00239 -0.00067 41 3PX 0.00104 -0.00116 -0.00184 0.00081 0.00021 42 3PY 0.00111 0.00208 -0.00015 0.00054 0.00004 43 3PZ -0.00020 -0.00102 0.00001 0.00067 0.00015 44 4XX -0.00645 0.00619 -0.00002 -0.00002 0.00004 45 4YY -0.00663 0.00605 0.00004 -0.00004 0.00001 46 4ZZ -0.00637 0.00614 0.00016 -0.00018 -0.00004 47 4XY -0.00006 0.00002 -0.00016 0.00007 0.00004 48 4XZ -0.00003 0.00006 -0.00007 0.00003 0.00003 49 4YZ 0.00012 0.00003 -0.00006 0.00001 0.00002 50 6 H 1S -0.00008 -0.00015 -0.00002 0.00008 0.00002 51 2S 0.00175 -0.00208 0.00038 0.00033 0.00012 52 7 H 1S -0.00006 -0.00022 -0.00026 0.00002 0.00000 53 2S 0.00212 -0.00195 0.00022 -0.00036 -0.00006 54 8 C 1S 0.69899 0.70458 -0.01718 -0.02892 0.00256 55 2S 0.03517 0.03586 -0.00108 -0.00149 0.00008 56 2PX -0.00008 -0.00004 0.00017 0.00014 0.00006 57 2PY 0.00001 -0.00005 0.00008 -0.00012 -0.00001 58 2PZ -0.00004 0.00003 0.00002 -0.00012 0.00002 59 3S -0.01084 -0.01841 0.00213 0.00353 -0.00066 60 3PX 0.00103 0.00116 -0.00137 -0.00147 0.00021 61 3PY -0.00112 0.00207 -0.00008 0.00056 -0.00004 62 3PZ 0.00021 -0.00101 -0.00027 0.00061 -0.00015 63 4XX -0.00640 -0.00624 -0.00002 0.00001 0.00004 64 4YY -0.00659 -0.00610 0.00002 0.00005 0.00001 65 4ZZ -0.00632 -0.00619 0.00008 0.00023 -0.00004 66 4XY 0.00006 0.00002 0.00012 0.00013 -0.00004 67 4XZ 0.00003 0.00006 0.00005 0.00005 -0.00003 68 4YZ 0.00012 -0.00003 -0.00005 -0.00003 0.00002 69 9 H 1S -0.00007 0.00022 -0.00022 -0.00012 0.00000 70 2S 0.00210 0.00196 0.00006 0.00042 -0.00006 71 10 H 1S -0.00008 0.00015 0.00002 -0.00008 0.00002 72 2S 0.00173 0.00210 0.00048 -0.00015 0.00012 73 11 C 1S 0.02252 0.02477 0.53674 0.82044 -0.11375 74 2S 0.00083 0.00112 0.02670 0.04082 -0.00613 75 2PX -0.00013 -0.00007 0.00005 0.00012 0.00020 76 2PY 0.00013 -0.00001 -0.00009 -0.00013 0.00021 77 2PZ 0.00001 0.00003 -0.00001 -0.00005 0.00002 78 3S 0.00311 0.00425 -0.00809 -0.01264 0.00522 79 3PX 0.00192 0.00162 0.00002 -0.00001 -0.00116 80 3PY -0.00130 -0.00171 0.00151 0.00197 -0.00153 81 3PZ -0.00036 -0.00042 0.00032 0.00032 -0.00013 82 4XX -0.00050 -0.00047 -0.00493 -0.00763 0.00087 83 4YY -0.00030 -0.00034 -0.00501 -0.00766 0.00094 84 4ZZ -0.00040 -0.00031 -0.00516 -0.00786 0.00096 85 4XY 0.00007 0.00012 0.00009 0.00010 -0.00001 86 4XZ 0.00003 0.00006 0.00000 -0.00003 0.00002 87 4YZ -0.00005 0.00004 0.00000 0.00002 0.00001 88 12 H 1S -0.00007 -0.00005 -0.00025 -0.00034 0.00003 89 2S 0.00037 0.00020 0.00071 0.00126 0.00008 90 13 C 1S 0.00111 0.00183 0.09060 0.12238 0.69125 91 2S -0.00011 0.00019 0.00409 0.00564 0.03435 92 2PX -0.00011 0.00001 -0.00017 -0.00027 0.00009 93 2PY 0.00001 -0.00005 0.00001 -0.00019 0.00008 94 2PZ 0.00000 0.00005 0.00002 0.00001 0.00000 95 3S 0.00038 -0.00226 0.00188 0.00345 -0.00819 96 3PX 0.00016 -0.00101 0.00120 0.00232 -0.00130 97 3PY 0.00033 0.00138 0.00021 0.00038 -0.00075 98 3PZ 0.00002 0.00014 -0.00019 -0.00022 0.00014 99 4XX 0.00000 0.00005 -0.00097 -0.00136 -0.00650 100 4YY 0.00001 0.00001 -0.00103 -0.00137 -0.00678 101 4ZZ -0.00011 0.00004 -0.00099 -0.00130 -0.00675 102 4XY 0.00004 0.00000 -0.00007 -0.00002 0.00006 103 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 104 4YZ 0.00001 0.00002 0.00000 -0.00001 -0.00003 105 14 H 1S -0.00004 -0.00007 -0.00006 -0.00004 -0.00031 106 2S 0.00013 -0.00033 0.00041 0.00051 0.00116 6 7 8 9 10 O O O O O Eigenvalues -- -10.17842 -0.83031 -0.73479 -0.73435 -0.61259 1 1 C 1S -0.69339 -0.09472 0.10575 -0.07334 -0.07804 2 2S -0.03498 0.18079 -0.20663 0.14582 0.15889 3 2PX -0.00018 0.05349 0.00106 0.06346 0.00993 4 2PY -0.00030 0.02016 -0.03775 -0.08548 -0.09619 5 2PZ -0.00005 0.00799 -0.00638 -0.00080 -0.01615 6 3S 0.01716 0.11810 -0.15140 0.09276 0.11540 7 3PX 0.00370 0.00463 0.00864 -0.01138 -0.02712 8 3PY 0.00300 0.00393 -0.00717 -0.02163 -0.03020 9 3PZ 0.00070 0.00060 -0.00037 -0.00231 -0.00820 10 4XX 0.00622 0.00269 0.00133 0.00646 0.00334 11 4YY 0.00605 0.00294 -0.00519 -0.00707 -0.00683 12 4ZZ 0.00650 -0.01015 0.01030 -0.00656 -0.00636 13 4XY 0.00015 -0.00048 -0.00095 -0.00505 0.00048 14 4XZ 0.00001 0.00140 -0.00130 0.00132 0.00073 15 4YZ -0.00008 0.00181 -0.00267 -0.00033 -0.00010 16 2 H 1S 0.00029 0.03726 -0.06320 0.04185 0.07657 17 2S -0.00046 0.00411 -0.01426 0.00206 0.02252 18 3 C 1S 0.10150 -0.09272 0.01494 -0.12681 -0.01450 19 2S 0.00548 0.17664 -0.02944 0.24693 0.02810 20 2PX -0.00014 -0.01122 0.10976 -0.02227 -0.16967 21 2PY 0.00014 0.05461 -0.01053 0.02041 0.00562 22 2PZ -0.00001 0.00628 0.01064 0.00575 -0.03168 23 3S -0.00798 0.11313 -0.02341 0.19782 0.04090 24 3PX 0.00094 0.00118 0.01982 -0.00001 -0.04194 25 3PY -0.00295 0.00355 -0.00226 -0.00033 0.00746 26 3PZ -0.00020 0.00043 0.00185 0.00085 -0.00809 27 4XX -0.00065 0.00303 0.00194 0.00254 -0.00213 28 4YY -0.00076 0.00222 -0.00018 0.00092 0.00024 29 4ZZ -0.00087 -0.00972 0.00188 -0.01193 -0.00209 30 4XY -0.00005 -0.00075 0.00968 -0.00132 -0.00817 31 4XZ 0.00003 0.00183 0.00155 0.00233 -0.00231 32 4YZ 0.00001 0.00156 0.00078 0.00205 -0.00182 33 4 H 1S -0.00006 0.03672 -0.00636 0.07586 0.00982 34 2S -0.00021 0.00377 -0.00147 0.01736 0.00455 35 5 C 1S -0.00185 -0.08893 -0.11108 -0.06253 0.10245 36 2S -0.00027 0.16565 0.21530 0.12069 -0.20646 37 2PX -0.00004 -0.03695 0.02478 -0.04253 -0.01916 38 2PY 0.00000 0.01982 0.04030 -0.06406 0.09799 39 2PZ 0.00001 -0.01382 -0.01051 -0.00030 -0.04015 40 3S 0.00313 0.13094 0.18385 0.10458 -0.20506 41 3PX -0.00096 -0.00844 0.01142 -0.00692 -0.00977 42 3PY 0.00038 0.00473 0.00565 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V V V Eigenvalues -- 2.38950 2.52033 2.53025 2.55996 2.60912 1 1 C 1S -0.01101 0.02571 0.03705 0.01864 0.09934 2 2S -0.05744 0.14969 0.06705 0.05951 0.39067 3 2PX 0.04626 -0.00081 0.02290 -0.13673 -0.08203 4 2PY -0.02941 0.03694 -0.18844 0.13341 -0.16798 5 2PZ -0.01912 -0.01660 -0.07647 0.03235 -0.02679 6 3S 0.85970 -0.91943 -1.08707 -0.97011 -4.55812 7 3PX 0.39899 -0.51207 -0.42698 -0.57062 -1.70153 8 3PY -0.17570 0.06059 -0.50700 0.02086 -1.48819 9 3PZ 0.00383 -0.09879 -0.11823 -0.02070 -0.32057 10 4XX 0.18027 -0.25902 0.22844 -0.25906 -0.17404 11 4YY -0.03266 0.02812 -0.39304 0.12022 -0.50648 12 4ZZ -0.12709 0.26739 0.20231 0.10658 0.68174 13 4XY -0.03028 -0.04238 0.24016 0.04698 -0.28585 14 4XZ -0.08363 -0.27927 -0.08190 0.31741 -0.10627 15 4YZ -0.05022 0.19117 0.00757 -0.50354 -0.21003 16 2 H 1S -0.06463 0.16490 -0.16259 0.06029 0.26603 17 2S 0.07598 -0.13145 -0.10037 -0.14076 -0.55686 18 3 C 1S 0.01671 -0.06071 0.03100 -0.05007 -0.04446 19 2S 0.10149 -0.20274 -0.02800 -0.21021 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78 79 80 76 2PY 0.41498 77 2PZ 0.00000 0.33537 78 3S 0.00000 0.00000 0.24458 79 3PX 0.00000 0.00000 0.00000 0.05310 80 3PY 0.07533 0.00000 0.00000 0.00000 0.04867 81 3PZ 0.00000 0.13373 0.00000 0.00000 0.00000 82 4XX 0.00000 0.00000 -0.00322 0.00000 0.00000 83 4YY 0.00000 0.00000 0.00314 0.00000 0.00000 84 4ZZ 0.00000 0.00000 -0.00726 0.00000 0.00000 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.09693 0.00122 0.03862 -0.00001 0.04510 89 2S 0.06283 0.00082 0.02299 0.00000 0.04192 90 13 C 1S -0.00103 0.00000 -0.00060 -0.00153 -0.00069 91 2S 0.01344 0.00006 0.01561 0.01721 0.00975 92 2PX 0.03126 0.00048 0.03230 0.00345 0.01023 93 2PY 0.00035 -0.00023 0.00678 0.01220 0.00002 94 2PZ -0.00021 0.03458 -0.00016 0.00032 -0.00019 95 3S 0.01044 -0.00001 -0.00273 0.00421 0.00725 96 3PX 0.00580 0.00021 0.01300 -0.00045 0.00221 97 3PY -0.00013 -0.00012 0.00210 0.00844 0.00191 98 3PZ -0.00014 0.05095 -0.00031 0.00032 -0.00021 99 4XX 0.00247 0.00001 0.00097 -0.00043 0.00054 100 4YY -0.00045 0.00000 -0.00057 -0.00048 -0.00064 101 4ZZ -0.00031 0.00000 -0.00084 -0.00042 -0.00031 102 4XY -0.00005 0.00001 0.00085 0.00009 -0.00002 103 4XZ 0.00001 0.00177 -0.00001 0.00000 0.00000 104 4YZ 0.00000 0.00079 0.00000 0.00000 0.00000 105 14 H 1S -0.00001 -0.00001 -0.00410 -0.00227 -0.00020 106 2S -0.00006 -0.00016 -0.01541 -0.01219 -0.00060 81 82 83 84 85 81 3PZ 0.16999 82 4XX 0.00000 0.00136 83 4YY 0.00000 -0.00034 0.00182 84 4ZZ 0.00000 0.00010 -0.00004 0.00093 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00094 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.00044 -0.00130 0.00741 -0.00072 0.00000 89 2S 0.00038 -0.00354 0.00656 -0.00078 0.00000 90 13 C 1S 0.00000 -0.00014 0.00002 0.00000 -0.00019 91 2S 0.00002 0.00162 -0.00050 -0.00047 0.00180 92 2PX 0.00027 -0.00141 -0.00005 -0.00081 0.00251 93 2PY -0.00014 0.00236 -0.00040 -0.00024 -0.00004 94 2PZ 0.05095 0.00001 0.00000 0.00000 0.00001 95 3S -0.00004 0.00209 -0.00117 -0.00066 0.00050 96 3PX 0.00023 -0.00068 0.00005 -0.00046 0.00005 97 3PY -0.00015 0.00089 -0.00057 -0.00019 -0.00005 98 3PZ 0.08675 0.00003 0.00000 -0.00001 0.00000 99 4XX 0.00002 0.00017 -0.00024 -0.00002 -0.00012 100 4YY -0.00002 -0.00019 0.00006 0.00000 0.00000 101 4ZZ 0.00000 -0.00003 0.00001 0.00002 -0.00004 102 4XY 0.00000 -0.00017 0.00002 -0.00004 0.00004 103 4XZ 0.00108 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00057 0.00000 0.00000 0.00000 0.00000 105 14 H 1S -0.00002 0.00016 -0.00001 0.00000 -0.00001 106 2S -0.00013 0.00098 -0.00043 0.00013 -0.00007 86 87 88 89 90 86 4XZ 0.00074 87 4YZ 0.00000 0.00022 88 12 H 1S 0.00000 0.00017 0.21637 89 2S 0.00000 0.00003 0.11352 0.15728 90 13 C 1S 0.00000 0.00000 0.00000 0.00023 2.05262 91 2S 0.00000 0.00000 -0.00024 -0.00324 -0.01389 92 2PX 0.00000 0.00001 -0.00025 -0.00254 0.00000 93 2PY 0.00000 0.00000 -0.00055 -0.00777 0.00000 94 2PZ 0.00206 0.00062 0.00000 -0.00004 0.00000 95 3S 0.00000 0.00000 -0.00315 -0.00960 -0.02904 96 3PX 0.00000 0.00000 -0.00047 -0.00217 0.00000 97 3PY 0.00000 0.00000 -0.00079 -0.00606 0.00000 98 3PZ 0.00128 0.00035 0.00000 -0.00003 0.00000 99 4XX 0.00000 0.00000 -0.00003 -0.00068 -0.00156 100 4YY 0.00000 0.00000 0.00011 0.00110 -0.00135 101 4ZZ 0.00000 0.00000 0.00000 0.00009 -0.00092 102 4XY 0.00000 0.00000 0.00006 0.00016 0.00000 103 4XZ 0.00007 0.00004 0.00000 0.00000 0.00000 104 4YZ 0.00003 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 -0.00002 -0.00114 -0.00199 106 2S 0.00002 0.00000 -0.00103 -0.00584 -0.00119 91 92 93 94 95 91 2S 0.32805 92 2PX 0.00000 0.42456 93 2PY 0.00000 0.00000 0.40688 94 2PZ 0.00000 0.00000 0.00000 0.33770 95 3S 0.19853 0.00000 0.00000 0.00000 0.21736 96 3PX 0.00000 0.06209 0.00000 0.00000 0.00000 97 3PY 0.00000 0.00000 0.07712 0.00000 0.00000 98 3PZ 0.00000 0.00000 0.00000 0.12975 0.00000 99 4XX 0.00118 0.00000 0.00000 0.00000 0.00177 100 4YY -0.00242 0.00000 0.00000 0.00000 -0.00129 101 4ZZ -0.01093 0.00000 0.00000 0.00000 -0.00662 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.03137 0.07581 0.02059 0.00235 0.04118 106 2S 0.01198 0.05032 0.01345 0.00147 0.03139 96 97 98 99 100 96 3PX 0.03995 97 3PY 0.00000 0.05168 98 3PZ 0.00000 0.00000 0.15737 99 4XX 0.00000 0.00000 0.00000 0.00132 100 4YY 0.00000 0.00000 0.00000 -0.00024 0.00129 101 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00008 102 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.03202 0.00842 0.00098 0.00400 -0.00096 106 2S 0.02650 0.00790 0.00077 0.00421 -0.00167 101 102 103 104 105 101 4ZZ 0.00088 102 4XY 0.00000 0.00134 103 4XZ 0.00000 0.00000 0.00045 104 4YZ 0.00000 0.00000 0.00000 0.00063 105 14 H 1S -0.00072 0.00300 0.00030 0.00006 0.21740 106 2S -0.00070 0.00068 0.00006 0.00001 0.11592 106 106 2S 0.16575 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70865 3 2PX 0.75979 4 2PY 0.73303 5 2PZ 0.57774 6 3S 0.50231 7 3PX 0.20186 8 3PY 0.20066 9 3PZ 0.43059 10 4XX 0.01004 11 4YY 0.00173 12 4ZZ -0.02346 13 4XY 0.01196 14 4XZ 0.00385 15 4YZ 0.00533 16 2 H 1S 0.53343 17 2S 0.34385 18 3 C 1S 1.99186 19 2S 0.70786 20 2PX 0.74280 21 2PY 0.73830 22 2PZ 0.56639 23 3S 0.53289 24 3PX 0.18348 25 3PY 0.23507 26 3PZ 0.41583 27 4XX 0.00014 28 4YY 0.01411 29 4ZZ -0.02353 30 4XY 0.00951 31 4XZ 0.00646 32 4YZ 0.00195 33 4 H 1S 0.53225 34 2S 0.34174 35 5 C 1S 1.99208 36 2S 0.68029 37 2PX 0.70625 38 2PY 0.69356 39 2PZ 0.71191 40 3S 0.59798 41 3PX 0.30108 42 3PY 0.25607 43 3PZ 0.33244 44 4XX 0.00163 45 4YY -0.00285 46 4ZZ 0.00724 47 4XY 0.01051 48 4XZ 0.00561 49 4YZ 0.00492 50 6 H 1S 0.53049 51 2S 0.32998 52 7 H 1S 0.52575 53 2S 0.32473 54 8 C 1S 1.99208 55 2S 0.68029 56 2PX 0.70624 57 2PY 0.69358 58 2PZ 0.71190 59 3S 0.59799 60 3PX 0.30103 61 3PY 0.25612 62 3PZ 0.33244 63 4XX 0.00162 64 4YY -0.00284 65 4ZZ 0.00725 66 4XY 0.01052 67 4XZ 0.00561 68 4YZ 0.00492 69 9 H 1S 0.52575 70 2S 0.32472 71 10 H 1S 0.53049 72 2S 0.32998 73 11 C 1S 1.99186 74 2S 0.70786 75 2PX 0.74274 76 2PY 0.73836 77 2PZ 0.56640 78 3S 0.53289 79 3PX 0.18347 80 3PY 0.23509 81 3PZ 0.41583 82 4XX 0.00014 83 4YY 0.01411 84 4ZZ -0.02353 85 4XY 0.00951 86 4XZ 0.00645 87 4YZ 0.00195 88 12 H 1S 0.53225 89 2S 0.34174 90 13 C 1S 1.99184 91 2S 0.70865 92 2PX 0.75975 93 2PY 0.73307 94 2PZ 0.57775 95 3S 0.50231 96 3PX 0.20192 97 3PY 0.20059 98 3PZ 0.43058 99 4XX 0.01006 100 4YY 0.00173 101 4ZZ -0.02346 102 4XY 0.01195 103 4XZ 0.00384 104 4YZ 0.00534 105 14 H 1S 0.53343 106 2S 0.34385 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826538 0.361581 0.665127 -0.035831 -0.035447 0.003142 2 H 0.361581 0.614997 -0.050024 -0.008028 0.006483 -0.000148 3 C 0.665127 -0.050024 4.934248 0.361437 0.371947 -0.029617 4 H -0.035831 -0.008028 0.361437 0.600687 -0.051523 -0.004161 5 C -0.035447 0.006483 0.371947 -0.051523 5.031075 0.364902 6 H 0.003142 -0.000148 -0.029617 -0.004161 0.364902 0.599590 7 H -0.007368 -0.000178 -0.041266 0.002543 0.359870 -0.037735 8 C -0.027372 -0.000093 -0.028039 0.003776 0.372931 -0.032893 9 H 0.003810 0.000007 0.001473 0.000035 -0.036887 -0.006972 10 H 0.000778 0.000009 0.003795 -0.000140 -0.032890 -0.000082 11 C -0.032219 0.005827 -0.039840 0.000277 -0.028036 0.003795 12 H 0.005069 -0.000167 0.000277 0.000013 0.003775 -0.000140 13 C 0.435993 -0.047883 -0.032215 0.005069 -0.027376 0.000778 14 H -0.047883 -0.005102 0.005827 -0.000167 -0.000093 0.000009 7 8 9 10 11 12 1 C -0.007368 -0.027372 0.003810 0.000778 -0.032219 0.005069 2 H -0.000178 -0.000093 0.000007 0.000009 0.005827 -0.000167 3 C -0.041266 -0.028039 0.001473 0.003795 -0.039840 0.000277 4 H 0.002543 0.003776 0.000035 -0.000140 0.000277 0.000013 5 C 0.359870 0.372931 -0.036887 -0.032890 -0.028036 0.003775 6 H -0.037735 -0.032893 -0.006972 -0.000082 0.003795 -0.000140 7 H 0.606441 -0.036877 0.006693 -0.006969 0.001473 0.000035 8 C -0.036877 5.031058 0.359882 0.364899 0.371953 -0.051521 9 H 0.006693 0.359882 0.606444 -0.037732 -0.041271 0.002544 10 H -0.006969 0.364899 -0.037732 0.599587 -0.029614 -0.004162 11 C 0.001473 0.371953 -0.041271 -0.029614 4.934249 0.361438 12 H 0.000035 -0.051521 0.002544 -0.004162 0.361438 0.600683 13 C 0.003808 -0.035446 -0.007373 0.003143 0.665121 -0.035831 14 H 0.000007 0.006483 -0.000178 -0.000148 -0.050023 -0.008027 13 14 1 C 0.435993 -0.047883 2 H -0.047883 -0.005102 3 C -0.032215 0.005827 4 H 0.005069 -0.000167 5 C -0.027376 -0.000093 6 H 0.000778 0.000009 7 H 0.003808 0.000007 8 C -0.035446 0.006483 9 H -0.007373 -0.000178 10 H 0.003143 -0.000148 11 C 0.665121 -0.050023 12 H -0.035831 -0.008027 13 C 4.826551 0.361582 14 H 0.361582 0.614995 Mulliken charges: 1 1 C -0.115918 2 H 0.122719 3 C -0.123131 4 H 0.126014 5 C -0.298732 6 H 0.139531 7 H 0.149522 8 C -0.298739 9 H 0.149526 10 H 0.139526 11 C -0.123131 12 H 0.126015 13 C -0.115921 14 H 0.122720 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006801 3 C 0.002883 5 C -0.009680 8 C -0.009687 11 C 0.002884 13 C 0.006799 Electronic spatial extent (au): = 508.2476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0001 Z= 0.0001 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2404 YY= -34.5681 ZZ= -38.5570 XY= 0.0002 XZ= -0.0002 YZ= 0.4015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5481 YY= 1.2204 ZZ= -2.7685 XY= 0.0002 XZ= -0.0002 YZ= 0.4015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8057 YYY= 0.0002 ZZZ= -0.0001 XYY= 0.2170 XXY= -0.0023 XXZ= 0.0006 XZZ= 2.6589 YZZ= 0.0014 YYZ= 0.0005 XYZ= -0.6687 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8794 YYYY= -295.4668 ZZZZ= -60.8331 XXXY= 0.0019 XXXZ= -0.0048 YYYX= -0.0038 YYYZ= 4.1405 ZZZX= 0.0011 ZZZY= -1.8248 XXYY= -102.0993 XXZZ= -65.2205 YYZZ= -67.0469 XXYZ= 3.0021 YYXZ= 0.0009 ZZXY= 0.0010 N-N= 2.185592519421D+02 E-N=-9.769079704051D+02 KE= 2.310702222278D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184931 15.882066 2 O -10.184728 15.887382 3 O -10.181278 15.879034 4 O -10.181273 15.879180 5 O -10.178735 15.878823 6 O -10.178419 15.886175 7 O -0.830307 1.419637 8 O -0.734790 1.480459 9 O -0.734346 1.570656 10 O -0.612589 1.422436 11 O -0.582371 1.404180 12 O -0.500396 0.933235 13 O -0.482846 1.204808 14 O -0.437430 1.017491 15 O -0.414253 1.375258 16 O -0.409572 1.201204 17 O -0.385803 1.195866 18 O -0.364745 1.090239 19 O -0.328117 1.372596 20 O -0.313216 1.333373 21 O -0.299433 1.035174 22 O -0.205541 1.185841 23 V -0.017096 1.275075 24 V 0.087426 1.264993 25 V 0.097601 0.948565 26 V 0.139787 0.930377 27 V 0.141226 1.058709 28 V 0.153450 0.988539 29 V 0.168559 1.270573 30 V 0.173866 1.208599 31 V 0.194526 1.184275 32 V 0.212153 1.077855 33 V 0.234507 1.426583 34 V 0.256370 1.641429 35 V 0.269875 1.467105 36 V 0.342137 1.413709 37 V 0.408892 1.816816 38 V 0.482340 1.628493 39 V 0.487849 1.517303 40 V 0.530966 1.953052 41 V 0.552172 1.763474 42 V 0.582363 1.939072 43 V 0.586194 2.105583 44 V 0.601563 2.225709 45 V 0.608782 2.045202 46 V 0.637396 2.141054 47 V 0.643036 2.561683 48 V 0.648342 1.998422 49 V 0.661962 2.268736 50 V 0.724513 2.229093 51 V 0.734614 2.176130 52 V 0.765706 2.541520 53 V 0.833983 2.578484 54 V 0.850222 2.672190 55 V 0.851686 2.756087 56 V 0.865270 2.638387 57 V 0.876677 2.648035 58 V 0.909508 2.725534 59 V 0.912496 2.524999 60 V 0.943352 2.608139 61 V 0.952728 2.654715 62 V 0.964996 2.505899 63 V 1.063293 2.192708 64 V 1.066527 2.232032 65 V 1.086429 2.134248 66 V 1.166655 2.259495 67 V 1.250778 2.325835 68 V 1.345346 2.443754 69 V 1.386002 2.442207 70 V 1.411021 2.481234 71 V 1.508541 2.637346 72 V 1.517442 2.712575 73 V 1.578856 2.733901 74 V 1.598502 2.740607 75 V 1.703760 2.741813 76 V 1.727569 3.076548 77 V 1.852886 3.098457 78 V 1.860952 3.120605 79 V 1.902084 3.181837 80 V 1.933581 3.448229 81 V 1.943514 3.337555 82 V 2.007139 3.402196 83 V 2.036435 3.319215 84 V 2.054968 3.426287 85 V 2.181415 3.483580 86 V 2.187729 3.600159 87 V 2.226588 3.577785 88 V 2.238288 3.487623 89 V 2.327948 3.649362 90 V 2.383321 3.764928 91 V 2.389504 3.743363 92 V 2.520327 3.898990 93 V 2.530250 4.099541 94 V 2.559962 3.895715 95 V 2.609117 4.084977 96 V 2.679272 4.301938 97 V 2.691854 4.551862 98 V 2.744468 4.443332 99 V 2.945956 4.824664 100 V 3.174870 4.902439 101 V 4.099217 10.157292 102 V 4.160992 10.201556 103 V 4.172033 10.226255 104 V 4.373280 10.217779 105 V 4.386614 10.231154 106 V 4.602411 10.324212 Total kinetic energy from orbitals= 2.310702222278D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d)|C6H8|RWZ15|14-Nov- 2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint||Title Card Required||0,1|C,-1.2457973186,0.716 8163503,0.152607107|H,-2.1967539246,1.2048046022,0.3545330671|C,-0.099 7334284,1.4175528582,0.1592982112|H,-0.1025875429,2.4882554898,0.35187 27742|C,1.2095315948,0.7466400448,-0.1907427483|H,2.0509710196,1.25678 35456,0.2927596278|H,1.3751501117,0.8501882964,-1.2769288604|C,1.21041 21526,-0.7452707884,0.1904668211|H,1.3761839217,-0.8485052333,1.276659 5028|H,2.0524256201,-1.2544692834,-0.2930214816|C,-0.0981070422,-1.417 728809,-0.1594124918|H,-0.0997203054,-2.4883937673,-0.3522016077|C,-1. 2449959692,-0.7183487309,-0.1523658179|H,-2.1954318891,-1.207424575,-0 .3541121035||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189118|RMSD=3 .159e-009|RMSF=2.250e-005|Dipole=0.1485213,0.0001151,-0.0000354|Quadru pole=1.1509822,0.8543356,-2.0053178,0.0002306,-0.0006066,0.4935338|PG= C01 [X(C6H8)]||@ ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 15 minutes 8.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 14:25:57 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\cyclohexadiene opt+freq b3lyp_631gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2457973186,0.7168163503,0.152607107 H,0,-2.1967539246,1.2048046022,0.3545330671 C,0,-0.0997334284,1.4175528582,0.1592982112 H,0,-0.1025875429,2.4882554898,0.3518727742 C,0,1.2095315948,0.7466400448,-0.1907427483 H,0,2.0509710196,1.2567835456,0.2927596278 H,0,1.3751501117,0.8501882964,-1.2769288604 C,0,1.2104121526,-0.7452707884,0.1904668211 H,0,1.3761839217,-0.8485052333,1.2766595028 H,0,2.0524256201,-1.2544692834,-0.2930214816 C,0,-0.0981070422,-1.417728809,-0.1594124918 H,0,-0.0997203054,-2.4883937673,-0.3522016077 C,0,-1.2449959692,-0.7183487309,-0.1523658179 H,0,-2.1954318891,-1.207424575,-0.3541121035 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.4672 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0879 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.5122 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0964 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.1036 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.5398 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1036 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0964 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.5122 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0879 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.3433 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.7245 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 118.5472 calculate D2E/DX2 analytically ! ! A3 A(3,1,13) 120.7183 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.8001 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.4019 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 118.6787 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 110.8519 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 108.4285 calculate D2E/DX2 analytically ! ! A9 A(3,5,8) 111.9032 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 105.9743 calculate D2E/DX2 analytically ! ! A11 A(6,5,8) 109.9501 calculate D2E/DX2 analytically ! ! A12 A(7,5,8) 109.5407 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 109.5345 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 109.953 calculate D2E/DX2 analytically ! ! A15 A(5,8,11) 111.9048 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 105.9754 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 108.4268 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 110.8539 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 118.6806 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 120.3996 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 120.8007 calculate D2E/DX2 analytically ! ! A22 A(1,13,11) 120.7183 calculate D2E/DX2 analytically ! ! A23 A(1,13,14) 118.5464 calculate D2E/DX2 analytically ! ! A24 A(11,13,14) 120.7253 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.9257 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -176.9032 calculate D2E/DX2 analytically ! ! D3 D(13,1,3,4) 177.9019 calculate D2E/DX2 analytically ! ! D4 D(13,1,3,5) 1.9245 calculate D2E/DX2 analytically ! ! D5 D(2,1,13,11) -167.3418 calculate D2E/DX2 analytically ! ! D6 D(2,1,13,14) 11.5181 calculate D2E/DX2 analytically ! ! D7 D(3,1,13,11) 13.8055 calculate D2E/DX2 analytically ! ! D8 D(3,1,13,14) -167.3346 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) -153.2192 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) 90.8471 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,8) -30.0805 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,6) 30.719 calculate D2E/DX2 analytically ! ! D13 D(4,3,5,7) -85.2148 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,8) 153.8576 calculate D2E/DX2 analytically ! ! D15 D(3,5,8,9) -78.0532 calculate D2E/DX2 analytically ! ! D16 D(3,5,8,10) 165.8755 calculate D2E/DX2 analytically ! ! D17 D(3,5,8,11) 42.2222 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,9) 45.5942 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,10) -70.4771 calculate D2E/DX2 analytically ! ! D20 D(6,5,8,11) 165.8697 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,9) 161.666 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,10) 45.5948 calculate D2E/DX2 analytically ! ! D23 D(7,5,8,11) -78.0585 calculate D2E/DX2 analytically ! ! D24 D(5,8,11,12) 153.844 calculate D2E/DX2 analytically ! ! D25 D(5,8,11,13) -30.0914 calculate D2E/DX2 analytically ! ! D26 D(9,8,11,12) -85.2363 calculate D2E/DX2 analytically ! ! D27 D(9,8,11,13) 90.8283 calculate D2E/DX2 analytically ! ! D28 D(10,8,11,12) 30.699 calculate D2E/DX2 analytically ! ! D29 D(10,8,11,13) -153.2364 calculate D2E/DX2 analytically ! ! D30 D(8,11,13,1) 1.9352 calculate D2E/DX2 analytically ! ! D31 D(8,11,13,14) -176.8998 calculate D2E/DX2 analytically ! ! D32 D(12,11,13,1) 177.9155 calculate D2E/DX2 analytically ! ! D33 D(12,11,13,14) -0.9195 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 -1.245797 0.716816 0.152607 2 1 0 -2.196754 1.204805 0.354533 3 6 0 -0.099733 1.417553 0.159298 4 1 0 -0.102588 2.488255 0.351873 5 6 0 1.209532 0.746640 -0.190743 6 1 0 2.050971 1.256784 0.292760 7 1 0 1.375150 0.850188 -1.276929 8 6 0 1.210412 -0.745271 0.190467 9 1 0 1.376184 -0.848505 1.276660 10 1 0 2.052426 -1.254469 -0.293021 11 6 0 -0.098107 -1.417729 -0.159412 12 1 0 -0.099720 -2.488394 -0.352202 13 6 0 -1.244996 -0.718349 -0.152366 14 1 0 -2.195432 -1.207425 -0.354112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087762 0.000000 3 C 1.343331 2.116807 0.000000 4 H 2.117695 2.456173 1.087887 0.000000 5 C 2.479399 3.479946 1.512226 2.247068 0.000000 6 H 3.343634 4.248492 2.160830 2.481498 1.096376 7 H 2.988432 3.942831 2.135400 2.742256 1.103609 8 C 2.858688 3.929185 2.528885 3.493667 1.539844 9 H 3.253999 4.222829 2.926063 3.765099 2.173829 10 H 3.868181 4.952058 3.460648 4.366687 2.173792 11 C 2.443529 3.397961 2.853139 3.939308 2.528911 12 H 3.441177 4.305431 3.939296 5.026208 3.493659 13 C 1.467211 2.204838 2.443529 3.441172 2.858736 14 H 2.204830 2.514166 3.397948 4.305399 3.929228 6 7 8 9 10 6 H 0.000000 7 H 1.756694 0.000000 8 C 2.173758 2.173909 0.000000 9 H 2.419842 3.066981 1.103609 0.000000 10 H 2.578669 2.419992 1.096372 1.756704 0.000000 11 C 3.460638 2.926222 1.512229 2.135381 2.160855 12 H 4.366669 3.765168 2.247090 2.742392 2.481492 13 C 3.868163 3.254246 2.479373 2.988250 3.343680 14 H 4.952040 4.223081 3.479932 3.942674 4.248557 11 12 13 14 11 C 0.000000 12 H 1.087885 0.000000 13 C 1.343330 2.117699 0.000000 14 H 2.116815 2.456195 1.087762 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 -1.259733 -0.726832 -0.104236 2 1 0 -2.210156 -1.228277 -0.272980 3 6 0 -0.112886 -1.425174 -0.064263 4 1 0 -0.114554 -2.506352 -0.184884 5 6 0 1.195650 -0.730921 0.239996 6 1 0 2.037628 -1.271286 -0.208467 7 1 0 1.361455 -0.761496 1.330650 8 6 0 1.194835 0.732193 -0.240022 9 1 0 1.360420 0.762824 -1.330708 10 1 0 2.036309 1.273488 0.208254 11 6 0 -0.114414 1.425064 0.064339 12 1 0 -0.117213 2.506214 0.185177 13 6 0 -1.260519 0.725500 0.104187 14 1 0 -2.211489 1.225902 0.272945 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0542140 5.0414911 2.6739716 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.380550935573 -1.373513140438 -0.196976619175 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 -2.380550935573 -1.373513140438 -0.196976619175 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 -2.380550935573 -1.373513140438 -0.196976619175 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.380550935573 -1.373513140438 -0.196976619175 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -4.176589683117 -2.321106746844 -0.515857043672 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -4.176589683117 -2.321106746844 -0.515857043672 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -0.213323481171 -2.693189082664 -0.121439261725 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 8 SP 3 bf 19 - 22 -0.213323481171 -2.693189082664 -0.121439261725 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 9 SP 1 bf 23 - 26 -0.213323481171 -2.693189082664 -0.121439261725 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -0.213323481171 -2.693189082664 -0.121439261725 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -0.216475123444 -4.736318645284 -0.349380125558 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -0.216475123444 -4.736318645284 -0.349380125558 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 2.259450824741 -1.381239812507 0.453526772773 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 14 SP 3 bf 36 - 39 2.259450824741 -1.381239812507 0.453526772773 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 15 SP 1 bf 40 - 43 2.259450824741 -1.381239812507 0.453526772773 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 2.259450824741 -1.381239812507 0.453526772773 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 3.850559708366 -2.402382246584 -0.393944698970 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 3.850559708366 -2.402382246584 -0.393944698970 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 2.572777379775 -1.439018664175 2.514563810903 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 2.572777379775 -1.439018664175 2.514563810903 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 2.257910922095 1.383644360297 -0.453575461584 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 C8 Shell 22 SP 3 bf 55 - 58 2.257910922095 1.383644360297 -0.453575461584 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 C8 Shell 23 SP 1 bf 59 - 62 2.257910922095 1.383644360297 -0.453575461584 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 2.257910922095 1.383644360297 -0.453575461584 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 2.570821519995 1.441527623604 -2.514672908043 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 2.570821519995 1.441527623604 -2.514672908043 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 3.848066959355 2.406543562810 0.393543586099 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 3.848066959355 2.406543562810 0.393543586099 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 -0.216210196774 2.692981432854 0.121582989791 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 C11 Shell 30 SP 3 bf 74 - 77 -0.216210196774 2.692981432854 0.121582989791 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 C11 Shell 31 SP 1 bf 78 - 81 -0.216210196774 2.692981432854 0.121582989791 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 -0.216210196774 2.692981432854 0.121582989791 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 -0.221500563492 4.736057651095 0.349934331218 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 -0.221500563492 4.736057651095 0.349934331218 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 35 S 6 bf 90 - 90 -2.382035790939 1.370996003815 0.196885051062 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 C13 Shell 36 SP 3 bf 91 - 94 -2.382035790939 1.370996003815 0.196885051062 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 C13 Shell 37 SP 1 bf 95 - 98 -2.382035790939 1.370996003815 0.196885051062 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 38 D 1 bf 99 - 104 -2.382035790939 1.370996003815 0.196885051062 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -4.179108251716 2.316618897238 0.515792221177 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 -4.179108251716 2.316618897238 0.515792221177 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 218.5592519421 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= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\Exercise2\cyclohexadiene opt+freq b3lyp_631gd.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) = -233.418911821 A.U. after 1 cycles NFock= 1 Conv=0.63D-09 -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= 7.69D+01 6.77D+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= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.98D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.49D-05. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 3.94D-14 3.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 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 -- -10.18493 -10.18473 -10.18128 -10.18127 -10.17873 Alpha occ. eigenvalues -- -10.17842 -0.83031 -0.73479 -0.73435 -0.61259 Alpha occ. eigenvalues -- -0.58237 -0.50040 -0.48285 -0.43743 -0.41425 Alpha occ. eigenvalues -- -0.40957 -0.38580 -0.36474 -0.32812 -0.31322 Alpha occ. eigenvalues -- -0.29943 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08743 0.09760 0.13979 0.14123 Alpha virt. eigenvalues -- 0.15345 0.16856 0.17387 0.19453 0.21215 Alpha virt. eigenvalues -- 0.23451 0.25637 0.26987 0.34214 0.40889 Alpha virt. eigenvalues -- 0.48234 0.48785 0.53097 0.55217 0.58236 Alpha virt. eigenvalues -- 0.58619 0.60156 0.60878 0.63740 0.64304 Alpha virt. eigenvalues -- 0.64834 0.66196 0.72451 0.73461 0.76571 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85169 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90951 0.91250 0.94335 0.95273 0.96500 Alpha virt. eigenvalues -- 1.06329 1.06653 1.08643 1.16665 1.25078 Alpha virt. eigenvalues -- 1.34535 1.38600 1.41102 1.50854 1.51744 Alpha virt. eigenvalues -- 1.57886 1.59850 1.70376 1.72757 1.85289 Alpha virt. eigenvalues -- 1.86095 1.90208 1.93358 1.94351 2.00714 Alpha virt. eigenvalues -- 2.03644 2.05497 2.18141 2.18773 2.22659 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38332 2.38950 2.52033 Alpha virt. eigenvalues -- 2.53025 2.55996 2.60912 2.67927 2.69185 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17487 4.09922 4.16099 Alpha virt. eigenvalues -- 4.17203 4.37328 4.38661 4.60241 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18493 -10.18473 -10.18128 -10.18127 -10.17873 1 1 C 1S 0.00112 -0.00182 0.13182 -0.07614 0.69404 2 2S -0.00011 -0.00020 0.00600 -0.00355 0.03449 3 2PX -0.00011 -0.00001 -0.00026 0.00018 0.00009 4 2PY -0.00001 -0.00005 0.00007 -0.00018 -0.00007 5 2PZ 0.00000 0.00005 -0.00003 0.00000 0.00000 6 3S 0.00036 0.00227 0.00310 -0.00242 -0.00826 7 3PX 0.00015 0.00101 0.00203 -0.00165 -0.00131 8 3PY -0.00034 0.00138 -0.00034 0.00027 0.00073 9 3PZ -0.00002 0.00014 0.00026 -0.00013 -0.00014 10 4XX 0.00000 -0.00005 -0.00144 0.00086 -0.00653 11 4YY 0.00001 0.00000 -0.00149 0.00085 -0.00681 12 4ZZ -0.00011 -0.00004 -0.00143 0.00080 -0.00678 13 4XY -0.00004 0.00000 0.00007 0.00001 -0.00006 14 4XZ 0.00001 -0.00003 0.00000 -0.00001 0.00004 15 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00003 16 2 H 1S -0.00004 0.00007 -0.00007 0.00001 -0.00032 17 2S 0.00013 0.00033 0.00058 -0.00030 0.00116 18 3 C 1S 0.02271 -0.02460 0.81907 -0.53884 -0.11412 19 2S 0.00084 -0.00112 0.04074 -0.02681 -0.00615 20 2PX -0.00013 0.00006 0.00009 -0.00009 0.00020 21 2PY -0.00013 -0.00001 0.00013 -0.00008 -0.00021 22 2PZ -0.00001 0.00003 0.00003 -0.00004 -0.00002 23 3S 0.00315 -0.00422 -0.01246 0.00837 0.00525 24 3PX 0.00193 -0.00160 0.00001 0.00002 -0.00117 25 3PY 0.00131 -0.00170 -0.00217 0.00121 0.00154 26 3PZ 0.00036 -0.00041 -0.00043 0.00017 0.00013 27 4XX -0.00050 0.00047 -0.00756 0.00504 0.00087 28 4YY -0.00030 0.00034 -0.00764 0.00503 0.00094 29 4ZZ -0.00041 0.00030 -0.00786 0.00516 0.00096 30 4XY -0.00007 0.00012 -0.00012 0.00006 0.00001 31 4XZ -0.00003 0.00006 0.00002 -0.00003 -0.00002 32 4YZ -0.00005 -0.00004 0.00001 -0.00002 0.00001 33 4 H 1S -0.00007 0.00005 -0.00036 0.00021 0.00003 34 2S 0.00037 -0.00020 0.00115 -0.00088 0.00009 35 5 C 1S 0.70447 -0.69910 -0.02728 0.01968 0.00256 36 2S 0.03545 -0.03558 -0.00159 0.00094 0.00008 37 2PX -0.00008 0.00004 0.00021 -0.00006 0.00006 38 2PY -0.00001 -0.00005 -0.00003 -0.00014 0.00001 39 2PZ 0.00004 0.00003 0.00003 -0.00011 -0.00002 40 3S -0.01098 0.01832 0.00336 -0.00239 -0.00067 41 3PX 0.00104 -0.00116 -0.00184 0.00080 0.00021 42 3PY 0.00111 0.00208 -0.00015 0.00054 0.00004 43 3PZ -0.00020 -0.00102 0.00001 0.00067 0.00015 44 4XX -0.00645 0.00619 -0.00002 -0.00002 0.00004 45 4YY -0.00663 0.00605 0.00004 -0.00004 0.00001 46 4ZZ -0.00637 0.00614 0.00016 -0.00018 -0.00004 47 4XY -0.00006 0.00002 -0.00016 0.00007 0.00004 48 4XZ -0.00003 0.00006 -0.00007 0.00003 0.00003 49 4YZ 0.00012 0.00003 -0.00006 0.00001 0.00002 50 6 H 1S -0.00008 -0.00015 -0.00002 0.00008 0.00002 51 2S 0.00175 -0.00208 0.00038 0.00033 0.00012 52 7 H 1S -0.00006 -0.00022 -0.00026 0.00002 0.00000 53 2S 0.00212 -0.00195 0.00022 -0.00036 -0.00006 54 8 C 1S 0.69899 0.70458 -0.01718 -0.02892 0.00256 55 2S 0.03517 0.03586 -0.00108 -0.00149 0.00008 56 2PX -0.00008 -0.00004 0.00017 0.00014 0.00006 57 2PY 0.00001 -0.00005 0.00008 -0.00012 -0.00001 58 2PZ -0.00004 0.00003 0.00002 -0.00012 0.00002 59 3S -0.01084 -0.01841 0.00213 0.00353 -0.00066 60 3PX 0.00103 0.00116 -0.00137 -0.00147 0.00021 61 3PY -0.00112 0.00207 -0.00008 0.00056 -0.00004 62 3PZ 0.00021 -0.00101 -0.00027 0.00061 -0.00015 63 4XX -0.00640 -0.00624 -0.00002 0.00001 0.00004 64 4YY -0.00659 -0.00610 0.00002 0.00005 0.00001 65 4ZZ -0.00632 -0.00619 0.00008 0.00023 -0.00004 66 4XY 0.00006 0.00002 0.00012 0.00013 -0.00004 67 4XZ 0.00003 0.00006 0.00005 0.00005 -0.00003 68 4YZ 0.00012 -0.00003 -0.00005 -0.00003 0.00002 69 9 H 1S -0.00007 0.00022 -0.00022 -0.00012 0.00000 70 2S 0.00210 0.00196 0.00006 0.00042 -0.00006 71 10 H 1S -0.00008 0.00015 0.00002 -0.00008 0.00002 72 2S 0.00173 0.00210 0.00048 -0.00015 0.00012 73 11 C 1S 0.02252 0.02477 0.53668 0.82048 -0.11375 74 2S 0.00083 0.00112 0.02670 0.04082 -0.00613 75 2PX -0.00013 -0.00007 0.00005 0.00012 0.00020 76 2PY 0.00013 -0.00001 -0.00009 -0.00013 0.00021 77 2PZ 0.00001 0.00003 -0.00001 -0.00005 0.00002 78 3S 0.00311 0.00425 -0.00809 -0.01264 0.00522 79 3PX 0.00192 0.00162 0.00002 -0.00001 -0.00116 80 3PY -0.00130 -0.00171 0.00151 0.00197 -0.00153 81 3PZ -0.00036 -0.00042 0.00032 0.00032 -0.00013 82 4XX -0.00050 -0.00047 -0.00493 -0.00763 0.00087 83 4YY -0.00030 -0.00034 -0.00501 -0.00766 0.00094 84 4ZZ -0.00040 -0.00031 -0.00516 -0.00787 0.00096 85 4XY 0.00007 0.00012 0.00009 0.00010 -0.00001 86 4XZ 0.00003 0.00006 0.00000 -0.00003 0.00002 87 4YZ -0.00005 0.00004 0.00000 0.00002 0.00001 88 12 H 1S -0.00007 -0.00005 -0.00025 -0.00034 0.00003 89 2S 0.00037 0.00020 0.00071 0.00127 0.00008 90 13 C 1S 0.00111 0.00183 0.09060 0.12239 0.69125 91 2S -0.00011 0.00019 0.00409 0.00564 0.03435 92 2PX -0.00011 0.00001 -0.00017 -0.00027 0.00009 93 2PY 0.00001 -0.00005 0.00001 -0.00019 0.00008 94 2PZ 0.00000 0.00005 0.00002 0.00001 0.00000 95 3S 0.00038 -0.00226 0.00188 0.00345 -0.00819 96 3PX 0.00016 -0.00101 0.00120 0.00232 -0.00130 97 3PY 0.00033 0.00138 0.00021 0.00038 -0.00075 98 3PZ 0.00002 0.00014 -0.00019 -0.00022 0.00014 99 4XX 0.00000 0.00005 -0.00097 -0.00136 -0.00650 100 4YY 0.00001 0.00001 -0.00103 -0.00137 -0.00678 101 4ZZ -0.00011 0.00004 -0.00099 -0.00130 -0.00675 102 4XY 0.00004 0.00000 -0.00007 -0.00002 0.00006 103 4XZ -0.00001 -0.00003 0.00000 -0.00001 -0.00004 104 4YZ 0.00001 0.00002 0.00000 -0.00001 -0.00003 105 14 H 1S -0.00004 -0.00007 -0.00006 -0.00004 -0.00031 106 2S 0.00013 -0.00033 0.00041 0.00051 0.00116 6 7 8 9 10 O O O O O Eigenvalues -- -10.17842 -0.83031 -0.73479 -0.73435 -0.61259 1 1 C 1S -0.69339 -0.09472 0.10575 -0.07334 -0.07804 2 2S -0.03498 0.18079 -0.20663 0.14582 0.15889 3 2PX -0.00018 0.05349 0.00106 0.06346 0.00993 4 2PY -0.00030 0.02016 -0.03775 -0.08548 -0.09619 5 2PZ -0.00005 0.00799 -0.00638 -0.00080 -0.01615 6 3S 0.01716 0.11810 -0.15140 0.09276 0.11540 7 3PX 0.00370 0.00463 0.00864 -0.01138 -0.02712 8 3PY 0.00300 0.00393 -0.00717 -0.02163 -0.03020 9 3PZ 0.00070 0.00060 -0.00037 -0.00231 -0.00820 10 4XX 0.00622 0.00269 0.00133 0.00646 0.00334 11 4YY 0.00605 0.00294 -0.00519 -0.00707 -0.00683 12 4ZZ 0.00650 -0.01015 0.01030 -0.00656 -0.00636 13 4XY 0.00015 -0.00048 -0.00095 -0.00505 0.00048 14 4XZ 0.00001 0.00140 -0.00130 0.00132 0.00073 15 4YZ -0.00008 0.00181 -0.00267 -0.00033 -0.00010 16 2 H 1S 0.00029 0.03726 -0.06320 0.04185 0.07657 17 2S -0.00046 0.00411 -0.01426 0.00206 0.02252 18 3 C 1S 0.10150 -0.09272 0.01494 -0.12681 -0.01450 19 2S 0.00548 0.17664 -0.02944 0.24693 0.02810 20 2PX -0.00014 -0.01122 0.10976 -0.02227 -0.16967 21 2PY 0.00014 0.05461 -0.01053 0.02041 0.00562 22 2PZ -0.00001 0.00628 0.01064 0.00575 -0.03168 23 3S -0.00798 0.11313 -0.02341 0.19782 0.04090 24 3PX 0.00094 0.00118 0.01982 -0.00001 -0.04194 25 3PY -0.00295 0.00355 -0.00226 -0.00033 0.00746 26 3PZ -0.00020 0.00043 0.00185 0.00085 -0.00809 27 4XX -0.00065 0.00303 0.00194 0.00254 -0.00213 28 4YY -0.00076 0.00222 -0.00018 0.00092 0.00024 29 4ZZ -0.00087 -0.00972 0.00188 -0.01193 -0.00209 30 4XY -0.00005 -0.00075 0.00968 -0.00132 -0.00817 31 4XZ 0.00003 0.00183 0.00155 0.00233 -0.00231 32 4YZ 0.00001 0.00156 0.00078 0.00205 -0.00182 33 4 H 1S -0.00006 0.03672 -0.00636 0.07586 0.00982 34 2S -0.00021 0.00377 -0.00147 0.01736 0.00455 35 5 C 1S -0.00185 -0.08893 -0.11108 -0.06253 0.10245 36 2S -0.00027 0.16565 0.21530 0.12069 -0.20646 37 2PX -0.00004 -0.03695 0.02478 -0.04253 -0.01916 38 2PY 0.00000 0.01982 0.04030 -0.06406 0.09799 39 2PZ 0.00001 -0.01382 -0.01051 -0.00030 -0.04015 40 3S 0.00313 0.13094 0.18385 0.10458 -0.20506 41 3PX -0.00096 -0.00844 0.01142 -0.00692 -0.00977 42 3PY 0.00038 0.00473 0.00565 -0.01382 0.03514 43 3PZ -0.00051 0.00131 -0.00140 0.00217 -0.01682 44 4XX -0.00009 0.00171 -0.00509 0.00600 -0.00011 45 4YY -0.00005 0.00109 0.00323 -0.00634 0.01019 46 4ZZ -0.00003 -0.00287 0.00019 -0.00083 -0.00339 47 4XY 0.00000 0.00029 -0.00218 0.00386 0.00311 48 4XZ 0.00002 0.00126 -0.00144 0.00135 0.00164 49 4YZ -0.00004 -0.00108 -0.00194 0.00305 -0.00532 50 6 H 1S -0.00007 0.04001 0.07242 0.03980 -0.09785 51 2S -0.00016 0.00579 0.01533 0.00889 -0.03809 52 7 H 1S -0.00009 0.04332 0.06725 0.03737 -0.09615 53 2S 0.00010 0.00153 0.01505 0.00564 -0.03500 54 8 C 1S 0.00186 -0.08893 -0.11085 0.06294 -0.10246 55 2S 0.00027 0.16565 0.21485 -0.12149 0.20646 56 2PX 0.00004 -0.03693 0.02498 0.04251 0.01905 57 2PY 0.00000 -0.01986 -0.04052 -0.06387 0.09800 58 2PZ 0.00001 0.01381 0.01050 -0.00034 -0.04015 59 3S -0.00313 0.13094 0.18346 -0.10526 0.20506 60 3PX 0.00096 -0.00844 0.01145 0.00689 0.00973 61 3PY 0.00038 -0.00475 -0.00569 -0.01379 0.03514 62 3PZ -0.00051 -0.00131 0.00141 0.00217 -0.01682 63 4XX 0.00009 0.00171 -0.00512 -0.00599 0.00011 64 4YY 0.00005 0.00109 0.00326 0.00634 -0.01018 65 4ZZ 0.00003 -0.00287 0.00019 0.00082 0.00339 66 4XY 0.00000 -0.00029 0.00219 0.00384 0.00313 67 4XZ 0.00002 -0.00126 0.00145 0.00135 0.00163 68 4YZ 0.00004 -0.00109 -0.00195 -0.00304 0.00532 69 9 H 1S 0.00009 0.04333 0.06711 -0.03762 0.09614 70 2S -0.00010 0.00153 0.01502 -0.00569 0.03500 71 10 H 1S 0.00007 0.04001 0.07227 -0.04007 0.09785 72 2S 0.00016 0.00579 0.01530 -0.00895 0.03809 73 11 C 1S -0.10197 -0.09272 0.01541 0.12676 0.01450 74 2S -0.00551 0.17664 -0.03035 -0.24682 -0.02811 75 2PX 0.00015 -0.01116 0.10982 0.02184 0.16966 76 2PY 0.00014 -0.05462 0.01072 0.02039 0.00579 77 2PZ -0.00001 -0.00629 -0.01061 0.00580 -0.03168 78 3S 0.00800 0.11312 -0.02414 -0.19774 -0.04091 79 3PX -0.00095 0.00119 0.01982 -0.00007 0.04193 80 3PY -0.00296 -0.00355 0.00228 -0.00034 0.00750 81 3PZ -0.00020 -0.00043 -0.00184 0.00086 -0.00809 82 4XX 0.00066 0.00303 0.00195 -0.00255 0.00214 83 4YY 0.00076 0.00222 -0.00020 -0.00092 -0.00026 84 4ZZ 0.00087 -0.00972 0.00193 0.01192 0.00210 85 4XY -0.00005 0.00075 -0.00968 -0.00129 -0.00816 86 4XZ 0.00003 -0.00183 -0.00154 0.00233 -0.00231 87 4YZ -0.00001 0.00157 0.00077 -0.00205 0.00182 88 12 H 1S 0.00006 0.03672 -0.00664 -0.07584 -0.00983 89 2S 0.00021 0.00377 -0.00154 -0.01736 -0.00455 90 13 C 1S 0.69616 -0.09472 0.10602 0.07295 0.07804 91 2S 0.03512 0.18079 -0.20716 -0.14506 -0.15889 92 2PX 0.00018 0.05351 0.00079 -0.06337 -0.00982 93 2PY -0.00030 -0.02011 0.03744 -0.08568 -0.09620 94 2PZ -0.00005 -0.00799 0.00638 -0.00083 -0.01616 95 3S -0.01719 0.11810 -0.15174 -0.09220 -0.11540 96 3PX -0.00371 0.00464 0.00867 0.01137 0.02715 97 3PY 0.00300 -0.00393 0.00710 -0.02164 -0.03017 98 3PZ 0.00070 -0.00060 0.00036 -0.00231 -0.00820 99 4XX -0.00625 0.00269 0.00131 -0.00646 -0.00334 100 4YY -0.00608 0.00294 -0.00517 0.00708 0.00683 101 4ZZ -0.00652 -0.01015 0.01032 0.00652 0.00636 102 4XY 0.00015 0.00048 0.00094 -0.00507 0.00047 103 4XZ 0.00001 -0.00141 0.00130 0.00131 0.00073 104 4YZ 0.00008 0.00181 -0.00267 0.00034 0.00010 105 14 H 1S -0.00030 0.03726 -0.06335 -0.04162 -0.07657 106 2S 0.00046 0.00411 -0.01427 -0.00201 -0.02252 11 12 13 14 15 O O O O O Eigenvalues -- -0.58237 -0.50040 -0.48285 -0.43743 -0.41425 1 1 C 1S 0.05786 -0.00561 -0.06298 0.02964 0.00779 2 2S -0.11979 0.01185 0.13236 -0.05836 -0.01357 3 2PX 0.13465 -0.19482 -0.08079 0.10985 -0.15830 4 2PY -0.14372 -0.11002 -0.06825 0.02111 0.22250 5 2PZ -0.00802 -0.02668 -0.00183 0.07406 0.02813 6 3S -0.09807 0.01759 0.11924 -0.09697 -0.01670 7 3PX 0.05083 -0.06871 -0.05136 0.02026 -0.06041 8 3PY -0.03554 -0.03504 -0.02469 0.00017 0.08064 9 3PZ -0.00030 -0.00777 0.00008 0.03213 0.01110 10 4XX 0.00363 0.00226 0.00444 -0.00391 -0.00125 11 4YY -0.00408 0.00214 -0.00883 0.00340 0.00363 12 4ZZ 0.00435 0.00015 -0.00409 0.00326 0.00103 13 4XY -0.00691 -0.00126 0.00956 -0.01040 0.00194 14 4XZ -0.00089 0.00036 0.00406 0.00107 0.00079 15 4YZ -0.00283 0.00094 0.00019 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3PY 0.25612 62 3PZ 0.33244 63 4XX 0.00162 64 4YY -0.00284 65 4ZZ 0.00725 66 4XY 0.01052 67 4XZ 0.00561 68 4YZ 0.00492 69 9 H 1S 0.52575 70 2S 0.32472 71 10 H 1S 0.53049 72 2S 0.32998 73 11 C 1S 1.99186 74 2S 0.70786 75 2PX 0.74274 76 2PY 0.73836 77 2PZ 0.56640 78 3S 0.53289 79 3PX 0.18347 80 3PY 0.23509 81 3PZ 0.41583 82 4XX 0.00014 83 4YY 0.01411 84 4ZZ -0.02353 85 4XY 0.00951 86 4XZ 0.00645 87 4YZ 0.00195 88 12 H 1S 0.53225 89 2S 0.34174 90 13 C 1S 1.99184 91 2S 0.70865 92 2PX 0.75975 93 2PY 0.73307 94 2PZ 0.57775 95 3S 0.50231 96 3PX 0.20192 97 3PY 0.20059 98 3PZ 0.43058 99 4XX 0.01006 100 4YY 0.00173 101 4ZZ -0.02346 102 4XY 0.01195 103 4XZ 0.00384 104 4YZ 0.00534 105 14 H 1S 0.53343 106 2S 0.34385 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826538 0.361581 0.665127 -0.035831 -0.035447 0.003142 2 H 0.361581 0.614997 -0.050024 -0.008028 0.006483 -0.000148 3 C 0.665127 -0.050024 4.934248 0.361437 0.371947 -0.029617 4 H -0.035831 -0.008028 0.361437 0.600687 -0.051523 -0.004161 5 C -0.035447 0.006483 0.371947 -0.051523 5.031075 0.364902 6 H 0.003142 -0.000148 -0.029617 -0.004161 0.364902 0.599590 7 H -0.007368 -0.000178 -0.041266 0.002543 0.359870 -0.037735 8 C -0.027372 -0.000093 -0.028039 0.003776 0.372931 -0.032893 9 H 0.003810 0.000007 0.001473 0.000035 -0.036887 -0.006972 10 H 0.000778 0.000009 0.003795 -0.000140 -0.032890 -0.000082 11 C -0.032219 0.005827 -0.039840 0.000277 -0.028036 0.003795 12 H 0.005069 -0.000167 0.000277 0.000013 0.003775 -0.000140 13 C 0.435993 -0.047883 -0.032215 0.005069 -0.027376 0.000778 14 H -0.047883 -0.005102 0.005827 -0.000167 -0.000093 0.000009 7 8 9 10 11 12 1 C -0.007368 -0.027372 0.003810 0.000778 -0.032219 0.005069 2 H -0.000178 -0.000093 0.000007 0.000009 0.005827 -0.000167 3 C -0.041266 -0.028039 0.001473 0.003795 -0.039840 0.000277 4 H 0.002543 0.003776 0.000035 -0.000140 0.000277 0.000013 5 C 0.359870 0.372931 -0.036887 -0.032890 -0.028036 0.003775 6 H -0.037735 -0.032893 -0.006972 -0.000082 0.003795 -0.000140 7 H 0.606441 -0.036877 0.006693 -0.006969 0.001473 0.000035 8 C -0.036877 5.031058 0.359882 0.364899 0.371953 -0.051521 9 H 0.006693 0.359882 0.606444 -0.037732 -0.041271 0.002544 10 H -0.006969 0.364899 -0.037732 0.599587 -0.029614 -0.004162 11 C 0.001473 0.371953 -0.041271 -0.029614 4.934249 0.361438 12 H 0.000035 -0.051521 0.002544 -0.004162 0.361438 0.600683 13 C 0.003808 -0.035446 -0.007373 0.003143 0.665121 -0.035831 14 H 0.000007 0.006483 -0.000178 -0.000148 -0.050023 -0.008027 13 14 1 C 0.435993 -0.047883 2 H -0.047883 -0.005102 3 C -0.032215 0.005827 4 H 0.005069 -0.000167 5 C -0.027376 -0.000093 6 H 0.000778 0.000009 7 H 0.003808 0.000007 8 C -0.035446 0.006483 9 H -0.007373 -0.000178 10 H 0.003143 -0.000148 11 C 0.665121 -0.050023 12 H -0.035831 -0.008027 13 C 4.826551 0.361582 14 H 0.361582 0.614995 Mulliken charges: 1 1 C -0.115918 2 H 0.122719 3 C -0.123131 4 H 0.126014 5 C -0.298732 6 H 0.139531 7 H 0.149522 8 C -0.298739 9 H 0.149526 10 H 0.139526 11 C -0.123131 12 H 0.126015 13 C -0.115921 14 H 0.122720 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006801 3 C 0.002883 5 C -0.009680 8 C -0.009687 11 C 0.002884 13 C 0.006799 APT charges: 1 1 C 0.000920 2 H 0.001340 3 C -0.029427 4 H -0.002460 5 C 0.103910 6 H -0.030992 7 H -0.043294 8 C 0.103919 9 H -0.043296 10 H -0.030996 11 C -0.029440 12 H -0.002454 13 C 0.000930 14 H 0.001341 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002260 3 C -0.031888 5 C 0.029623 8 C 0.029628 11 C -0.031894 13 C 0.002271 Electronic spatial extent (au): = 508.2476 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3775 Y= 0.0001 Z= 0.0001 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2404 YY= -34.5681 ZZ= -38.5570 XY= 0.0002 XZ= -0.0002 YZ= 0.4015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5481 YY= 1.2204 ZZ= -2.7685 XY= 0.0002 XZ= -0.0002 YZ= 0.4015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8057 YYY= 0.0002 ZZZ= -0.0001 XYY= 0.2170 XXY= -0.0023 XXZ= 0.0006 XZZ= 2.6589 YZZ= 0.0014 YYZ= 0.0005 XYZ= -0.6687 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8794 YYYY= -295.4668 ZZZZ= -60.8331 XXXY= 0.0019 XXXZ= -0.0048 YYYX= -0.0038 YYYZ= 4.1405 ZZZX= 0.0011 ZZZY= -1.8248 XXYY= -102.0993 XXZZ= -65.2205 YYZZ= -67.0469 XXYZ= 3.0021 YYXZ= 0.0009 ZZXY= 0.0010 N-N= 2.185592519421D+02 E-N=-9.769079694166D+02 KE= 2.310702219111D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184931 15.882066 2 O -10.184728 15.887382 3 O -10.181278 15.879034 4 O -10.181273 15.879180 5 O -10.178735 15.878823 6 O -10.178419 15.886175 7 O -0.830306 1.419637 8 O -0.734790 1.480459 9 O -0.734346 1.570656 10 O -0.612589 1.422436 11 O -0.582371 1.404180 12 O -0.500396 0.933235 13 O -0.482846 1.204808 14 O -0.437430 1.017491 15 O -0.414253 1.375258 16 O -0.409572 1.201204 17 O -0.385803 1.195866 18 O -0.364745 1.090239 19 O -0.328117 1.372596 20 O -0.313216 1.333373 21 O -0.299433 1.035174 22 O -0.205541 1.185841 23 V -0.017096 1.275075 24 V 0.087426 1.264993 25 V 0.097601 0.948565 26 V 0.139787 0.930377 27 V 0.141226 1.058709 28 V 0.153450 0.988539 29 V 0.168559 1.270573 30 V 0.173866 1.208599 31 V 0.194526 1.184275 32 V 0.212153 1.077855 33 V 0.234507 1.426583 34 V 0.256370 1.641429 35 V 0.269875 1.467105 36 V 0.342137 1.413709 37 V 0.408892 1.816816 38 V 0.482340 1.628493 39 V 0.487849 1.517303 40 V 0.530966 1.953052 41 V 0.552172 1.763474 42 V 0.582363 1.939072 43 V 0.586194 2.105583 44 V 0.601564 2.225709 45 V 0.608782 2.045202 46 V 0.637396 2.141054 47 V 0.643036 2.561683 48 V 0.648342 1.998422 49 V 0.661962 2.268736 50 V 0.724513 2.229093 51 V 0.734614 2.176130 52 V 0.765706 2.541520 53 V 0.833983 2.578484 54 V 0.850222 2.672190 55 V 0.851686 2.756087 56 V 0.865270 2.638387 57 V 0.876677 2.648035 58 V 0.909508 2.725534 59 V 0.912496 2.524999 60 V 0.943352 2.608139 61 V 0.952728 2.654715 62 V 0.964996 2.505899 63 V 1.063293 2.192708 64 V 1.066527 2.232032 65 V 1.086429 2.134248 66 V 1.166655 2.259495 67 V 1.250778 2.325835 68 V 1.345346 2.443754 69 V 1.386002 2.442207 70 V 1.411021 2.481234 71 V 1.508541 2.637346 72 V 1.517442 2.712575 73 V 1.578856 2.733901 74 V 1.598502 2.740607 75 V 1.703760 2.741813 76 V 1.727569 3.076548 77 V 1.852887 3.098457 78 V 1.860952 3.120605 79 V 1.902084 3.181837 80 V 1.933581 3.448229 81 V 1.943514 3.337555 82 V 2.007139 3.402196 83 V 2.036435 3.319215 84 V 2.054968 3.426287 85 V 2.181415 3.483580 86 V 2.187729 3.600159 87 V 2.226588 3.577785 88 V 2.238288 3.487623 89 V 2.327948 3.649362 90 V 2.383321 3.764928 91 V 2.389504 3.743363 92 V 2.520327 3.898990 93 V 2.530250 4.099541 94 V 2.559962 3.895715 95 V 2.609118 4.084977 96 V 2.679272 4.301938 97 V 2.691854 4.551862 98 V 2.744468 4.443332 99 V 2.945956 4.824664 100 V 3.174870 4.902439 101 V 4.099217 10.157292 102 V 4.160992 10.201556 103 V 4.172033 10.226255 104 V 4.373280 10.217779 105 V 4.386614 10.231154 106 V 4.602411 10.324212 Total kinetic energy from orbitals= 2.310702219111D+02 Exact polarizability: 69.196 0.000 69.205 0.000 1.587 34.742 Approx polarizability: 104.984 -0.001 105.307 0.001 2.449 51.102 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 --- -12.9305 -6.0435 -5.6960 0.0006 0.0007 0.0009 Low frequencies --- 189.1902 300.9111 480.9229 Diagonal vibrational polarizability: 0.9951348 1.1426259 3.9890213 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 -- 189.1901 300.9107 480.9229 Red. masses -- 1.7770 2.2134 2.7297 Frc consts -- 0.0375 0.1181 0.3720 IR Inten -- 0.5321 0.7644 5.2714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.09 0.02 0.03 -0.13 0.11 0.11 0.04 2 1 -0.04 -0.04 0.24 0.04 -0.01 -0.13 0.17 0.06 -0.15 3 6 -0.02 -0.01 0.05 0.00 0.00 0.18 0.09 0.05 -0.05 4 1 -0.06 -0.03 0.17 -0.05 -0.03 0.45 -0.04 0.08 -0.34 5 6 0.04 -0.05 -0.14 0.05 -0.01 -0.04 0.13 -0.13 0.07 6 1 -0.07 0.00 -0.41 -0.07 0.00 -0.29 0.09 0.00 -0.19 7 1 0.29 -0.28 -0.18 0.34 -0.08 -0.09 0.31 -0.33 0.03 8 6 0.04 0.05 0.14 -0.05 -0.01 -0.04 -0.13 -0.13 0.07 9 1 0.29 0.29 0.18 -0.34 -0.08 -0.09 -0.31 -0.33 0.03 10 1 -0.07 0.00 0.41 0.07 0.00 -0.29 -0.09 0.00 -0.19 11 6 -0.02 0.01 -0.05 0.00 0.00 0.18 -0.09 0.05 -0.05 12 1 -0.06 0.03 -0.17 0.05 -0.03 0.45 0.04 0.08 -0.34 13 6 -0.02 0.01 -0.09 -0.02 0.03 -0.13 -0.11 0.11 0.04 14 1 -0.04 0.04 -0.24 -0.04 -0.01 -0.13 -0.17 0.06 -0.15 4 5 6 A A A Frequencies -- 519.3193 572.5564 674.7238 Red. masses -- 2.1597 5.4053 1.2804 Frc consts -- 0.3432 1.0440 0.3434 IR Inten -- 0.2276 0.1705 51.8457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.17 -0.21 0.03 0.03 0.05 0.04 -0.02 2 1 -0.04 -0.08 0.52 -0.06 -0.22 -0.05 0.03 -0.07 0.43 3 6 0.03 0.00 -0.15 0.00 0.34 -0.01 0.04 0.01 -0.06 4 1 0.01 -0.01 0.02 0.07 0.36 -0.19 -0.10 -0.05 0.45 5 6 -0.01 0.02 -0.01 0.19 0.06 0.03 0.02 -0.04 -0.01 6 1 0.13 0.05 0.23 0.03 -0.19 0.03 0.13 -0.01 0.16 7 1 -0.31 0.07 0.04 0.18 0.07 0.03 -0.19 -0.02 0.03 8 6 -0.01 -0.02 0.01 0.19 -0.06 -0.03 -0.02 -0.04 -0.01 9 1 -0.31 -0.07 -0.04 0.18 -0.07 -0.03 0.19 -0.02 0.03 10 1 0.13 -0.05 -0.23 0.03 0.19 -0.03 -0.13 -0.01 0.16 11 6 0.03 0.00 0.15 0.00 -0.34 0.01 -0.04 0.01 -0.06 12 1 0.01 0.01 -0.02 0.07 -0.36 0.19 0.10 -0.05 0.45 13 6 0.00 0.02 -0.17 -0.21 -0.03 -0.03 -0.05 0.04 -0.02 14 1 -0.04 0.08 -0.52 -0.06 0.22 0.05 -0.03 -0.07 0.43 7 8 9 A A A Frequencies -- 765.1694 781.6617 858.6525 Red. masses -- 1.6611 1.4977 3.3410 Frc consts -- 0.5730 0.5392 1.4513 IR Inten -- 8.0419 0.7969 0.5495 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.06 0.02 -0.01 -0.04 0.13 0.08 0.02 0.04 2 1 0.13 0.06 -0.23 0.03 0.03 -0.26 0.14 -0.04 -0.05 3 6 0.02 -0.05 0.08 -0.01 -0.05 0.03 0.10 0.13 0.03 4 1 -0.07 -0.02 -0.16 0.07 0.02 -0.62 0.31 0.15 -0.06 5 6 0.01 -0.03 -0.09 0.00 -0.01 0.03 -0.20 0.16 -0.06 6 1 0.13 -0.16 0.31 -0.03 -0.01 -0.04 -0.25 0.29 -0.30 7 1 -0.22 0.42 -0.03 0.10 0.00 0.01 0.05 0.04 -0.10 8 6 -0.01 -0.03 -0.09 0.00 0.01 -0.03 -0.20 -0.16 0.06 9 1 0.22 0.42 -0.03 0.10 0.00 -0.01 0.05 -0.04 0.10 10 1 -0.13 -0.16 0.31 -0.03 0.01 0.04 -0.25 -0.29 0.30 11 6 -0.02 -0.05 0.08 -0.01 0.05 -0.03 0.10 -0.13 -0.03 12 1 0.07 -0.02 -0.16 0.07 -0.02 0.62 0.31 -0.15 0.06 13 6 -0.09 0.06 0.02 -0.01 0.04 -0.13 0.08 -0.02 -0.04 14 1 -0.13 0.06 -0.23 0.02 -0.03 0.26 0.14 0.04 0.05 10 11 12 A A A Frequencies -- 938.3071 971.1468 972.5688 Red. masses -- 2.2687 2.7593 1.3134 Frc consts -- 1.1768 1.5333 0.7320 IR Inten -- 5.3767 0.6506 2.1715 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.02 0.12 0.20 0.06 -0.02 -0.01 -0.08 2 1 -0.18 0.24 0.08 0.04 0.38 0.05 -0.07 -0.12 0.51 3 6 -0.08 -0.14 -0.03 -0.05 0.09 0.00 -0.01 0.03 0.07 4 1 -0.23 -0.15 -0.05 -0.42 0.11 -0.11 0.06 0.09 -0.43 5 6 0.15 0.05 0.03 -0.03 -0.09 0.04 0.03 -0.02 0.00 6 1 0.33 0.34 0.04 -0.11 -0.19 0.02 0.01 -0.08 0.05 7 1 0.13 0.16 0.03 -0.05 -0.12 0.04 0.02 0.08 0.01 8 6 -0.15 0.05 0.03 -0.03 0.09 -0.04 -0.03 -0.02 0.00 9 1 -0.13 0.16 0.03 -0.05 0.12 -0.04 -0.02 0.08 0.01 10 1 -0.33 0.34 0.04 -0.11 0.19 -0.02 -0.01 -0.08 0.05 11 6 0.08 -0.14 -0.03 -0.05 -0.09 0.00 0.01 0.03 0.07 12 1 0.23 -0.15 -0.05 -0.42 -0.11 0.11 -0.06 0.09 -0.43 13 6 0.05 0.04 -0.02 0.12 -0.20 -0.06 0.02 -0.01 -0.08 14 1 0.18 0.24 0.08 0.04 -0.38 -0.05 0.07 -0.12 0.51 13 14 15 A A A Frequencies -- 989.2705 1012.5699 1053.3916 Red. masses -- 1.2518 3.2654 2.0005 Frc consts -- 0.7218 1.9726 1.3079 IR Inten -- 0.0421 2.6457 1.0933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.08 0.17 0.09 -0.02 -0.01 -0.02 0.00 2 1 0.07 0.05 -0.56 0.14 0.04 0.30 -0.04 -0.01 0.14 3 6 0.01 0.01 -0.05 -0.01 -0.17 0.01 0.01 -0.01 -0.10 4 1 -0.04 -0.04 0.39 0.00 -0.14 -0.21 0.02 -0.04 0.14 5 6 0.00 -0.02 -0.01 -0.17 0.09 0.03 -0.02 -0.01 0.18 6 1 0.01 -0.03 0.02 -0.26 0.19 -0.26 -0.28 -0.02 -0.29 7 1 -0.06 -0.04 0.00 0.09 -0.21 -0.02 0.48 -0.12 0.09 8 6 0.00 0.02 0.01 0.17 0.09 0.03 -0.02 0.01 -0.18 9 1 -0.06 0.04 0.00 -0.09 -0.21 -0.02 0.48 0.12 -0.09 10 1 0.01 0.03 -0.02 0.26 0.19 -0.26 -0.28 0.02 0.29 11 6 0.01 -0.01 0.05 0.01 -0.17 0.01 0.01 0.01 0.10 12 1 -0.04 0.04 -0.39 0.00 -0.14 -0.21 0.02 0.04 -0.14 13 6 -0.01 0.02 -0.08 -0.17 0.09 -0.02 -0.01 0.02 0.00 14 1 0.07 -0.05 0.56 -0.14 0.04 0.30 -0.04 0.01 -0.14 16 17 18 A A A Frequencies -- 1077.8983 1182.5878 1201.1340 Red. masses -- 1.7039 1.0322 1.1380 Frc consts -- 1.1664 0.8505 0.9674 IR Inten -- 2.0383 0.0088 4.0388 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 2 1 0.16 -0.34 0.04 -0.22 0.39 0.03 0.04 -0.07 0.05 3 6 0.05 0.05 0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 4 1 0.16 0.05 -0.04 0.42 -0.02 0.04 -0.13 -0.01 0.07 5 6 -0.06 -0.13 0.01 0.01 0.02 -0.02 -0.01 -0.01 0.05 6 1 -0.18 -0.38 0.09 -0.16 -0.30 0.04 -0.20 -0.23 -0.05 7 1 -0.21 -0.26 0.04 -0.05 -0.01 -0.01 0.37 0.47 0.00 8 6 -0.06 0.13 -0.01 0.01 -0.02 0.02 0.01 -0.01 0.05 9 1 -0.21 0.26 -0.04 -0.05 0.01 0.01 -0.38 0.47 0.00 10 1 -0.18 0.38 -0.09 -0.16 0.30 -0.04 0.20 -0.23 -0.05 11 6 0.05 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 -0.06 12 1 0.16 -0.05 0.04 0.42 0.02 -0.04 0.13 -0.01 0.07 13 6 0.01 0.06 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 14 1 0.15 0.34 -0.04 -0.22 -0.39 -0.03 -0.04 -0.07 0.05 19 20 21 A A A Frequencies -- 1213.4732 1280.8521 1369.7918 Red. masses -- 1.1002 1.2133 1.2873 Frc consts -- 0.9545 1.1728 1.4231 IR Inten -- 0.9261 5.0349 0.5164 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 -0.04 0.01 0.00 0.02 -0.04 -0.01 2 1 0.21 -0.37 -0.05 -0.13 0.19 0.00 -0.16 0.30 0.03 3 6 -0.04 0.03 0.01 0.03 0.02 0.03 0.05 -0.01 0.01 4 1 -0.53 0.04 -0.08 0.20 0.02 0.00 -0.33 0.00 -0.04 5 6 0.00 0.02 0.00 -0.01 -0.06 0.05 0.05 0.07 0.00 6 1 0.05 0.12 -0.02 0.27 0.42 0.00 -0.23 -0.39 0.03 7 1 -0.05 -0.07 0.00 -0.10 -0.37 0.06 -0.12 -0.19 0.02 8 6 0.00 0.02 0.00 -0.01 0.06 -0.05 -0.05 0.07 0.00 9 1 0.05 -0.07 0.00 -0.10 0.37 -0.06 0.12 -0.19 0.02 10 1 -0.05 0.12 -0.02 0.27 -0.42 0.00 0.23 -0.39 0.03 11 6 0.04 0.03 0.01 0.03 -0.02 -0.03 -0.05 -0.01 0.01 12 1 0.53 0.04 -0.08 0.20 -0.02 0.00 0.33 0.00 -0.04 13 6 -0.02 -0.03 0.01 -0.04 -0.01 0.00 -0.02 -0.04 -0.01 14 1 -0.21 -0.37 -0.05 -0.13 -0.19 0.00 0.16 0.30 0.03 22 23 24 A A A Frequencies -- 1379.2155 1418.5155 1456.0749 Red. masses -- 1.5654 1.5850 1.6796 Frc consts -- 1.7545 1.8791 2.0981 IR Inten -- 2.7474 1.4527 0.0664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.01 -0.06 -0.01 0.01 0.14 0.02 2 1 -0.06 0.08 0.02 -0.22 0.38 0.03 0.28 -0.35 -0.03 3 6 0.03 0.03 -0.01 0.09 0.04 0.02 -0.10 -0.04 -0.02 4 1 0.13 0.02 0.02 -0.30 0.06 -0.03 0.49 -0.05 0.06 5 6 -0.05 -0.14 -0.03 -0.10 -0.06 0.00 0.01 0.00 0.00 6 1 0.12 0.10 0.00 0.16 0.36 -0.03 0.08 0.04 0.06 7 1 0.26 0.59 -0.05 0.12 0.13 -0.03 0.10 -0.01 0.00 8 6 -0.05 0.14 0.03 0.10 -0.06 0.00 0.01 0.00 0.00 9 1 0.26 -0.59 0.05 -0.12 0.13 -0.03 0.10 0.01 0.00 10 1 0.12 -0.10 0.00 -0.16 0.36 -0.03 0.08 -0.04 -0.06 11 6 0.03 -0.03 0.01 -0.09 0.04 0.02 -0.10 0.04 0.02 12 1 0.13 -0.02 -0.02 0.30 0.06 -0.03 0.49 0.05 -0.06 13 6 -0.02 -0.01 0.00 -0.01 -0.06 -0.01 0.01 -0.14 -0.02 14 1 -0.06 -0.08 -0.02 0.22 0.38 0.03 0.28 0.35 0.03 25 26 27 A A A Frequencies -- 1499.0070 1510.5365 1659.5164 Red. masses -- 1.0805 1.1067 7.0662 Frc consts -- 1.4305 1.4878 11.4657 IR Inten -- 1.7450 2.1609 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.25 0.28 0.01 2 1 -0.01 0.03 0.00 -0.02 0.02 0.01 -0.04 -0.17 -0.04 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 -0.16 0.03 4 1 0.01 0.00 0.00 -0.06 0.01 -0.01 -0.24 -0.19 -0.07 5 6 0.04 -0.03 0.03 -0.05 0.03 -0.03 -0.03 0.03 -0.02 6 1 -0.16 0.10 -0.47 0.15 -0.10 0.47 -0.21 -0.19 -0.08 7 1 -0.42 0.24 0.09 0.43 -0.21 -0.09 -0.10 -0.03 0.01 8 6 -0.04 -0.03 0.03 -0.05 -0.03 0.03 -0.03 -0.03 0.02 9 1 0.42 0.24 0.09 0.43 0.21 0.09 -0.10 0.02 -0.01 10 1 0.16 0.10 -0.47 0.15 0.10 -0.47 -0.21 0.19 0.08 11 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 0.16 -0.03 12 1 -0.01 0.00 0.00 -0.06 -0.01 0.01 -0.24 0.19 0.07 13 6 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.25 -0.28 -0.01 14 1 0.01 0.03 0.00 -0.02 -0.02 -0.01 -0.04 0.17 0.04 28 29 30 A A A Frequencies -- 1724.3304 2980.2582 2991.3779 Red. masses -- 5.3624 1.0749 1.0699 Frc consts -- 9.3940 5.6248 5.6407 IR Inten -- 0.5241 14.8883 62.9723 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.29 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.25 0.15 0.07 0.00 0.01 0.00 0.00 0.01 0.00 5 6 0.04 -0.01 0.00 -0.01 0.00 -0.05 -0.02 0.01 -0.05 6 1 0.12 0.03 0.11 0.04 -0.03 -0.04 0.13 -0.08 -0.09 7 1 0.07 -0.01 -0.01 0.10 -0.02 0.69 0.09 -0.01 0.68 8 6 -0.04 -0.01 0.00 -0.01 0.00 0.05 0.02 0.01 -0.05 9 1 -0.07 -0.01 -0.01 0.10 0.02 -0.69 -0.09 -0.01 0.68 10 1 -0.12 0.03 0.11 0.04 0.03 0.04 -0.13 -0.08 -0.09 11 6 0.29 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.25 0.15 0.07 0.00 -0.01 0.00 0.00 0.01 0.00 13 6 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3075.6497 3075.9506 3166.1147 Red. masses -- 1.0922 1.0861 1.0837 Frc consts -- 6.0875 6.0544 6.4003 IR Inten -- 25.5265 41.8217 0.1966 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 -0.04 -0.02 -0.01 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.26 0.09 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 4 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.42 -0.05 5 6 -0.05 0.03 0.04 -0.04 0.03 0.02 0.00 0.00 0.00 6 1 0.57 -0.36 -0.31 0.49 -0.31 -0.27 0.02 -0.01 -0.01 7 1 -0.04 0.01 -0.16 -0.01 0.01 -0.03 0.00 0.00 0.00 8 6 0.04 0.02 0.03 -0.05 -0.03 -0.03 0.00 0.00 0.00 9 1 0.03 0.01 -0.15 -0.02 -0.01 0.06 0.00 0.00 0.00 10 1 -0.47 -0.30 -0.26 0.58 0.37 0.32 -0.02 -0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 12 1 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.42 -0.05 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.26 0.09 34 35 36 A A A Frequencies -- 3173.2101 3187.6950 3197.0524 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3498 58.2488 23.5318 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.01 -0.01 0.05 0.02 0.01 2 1 -0.35 -0.19 -0.06 0.38 0.19 0.07 -0.50 -0.27 -0.09 3 6 0.00 -0.05 -0.01 0.00 -0.05 -0.01 0.00 0.04 0.00 4 1 0.00 0.57 0.06 0.00 0.56 0.06 0.00 -0.40 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 0.02 0.01 -0.02 0.01 0.01 0.02 -0.01 -0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 -0.03 -0.02 -0.01 0.02 0.01 0.01 0.02 0.01 0.01 11 6 0.00 0.05 0.01 0.00 -0.05 -0.01 0.00 -0.04 0.00 12 1 0.00 -0.57 -0.06 0.00 0.56 0.06 0.00 0.40 0.05 13 6 0.03 -0.02 -0.01 0.04 -0.01 -0.01 0.05 -0.02 -0.01 14 1 -0.36 0.19 0.06 -0.38 0.19 0.07 -0.50 0.27 0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 -- 357.07653 357.97766 674.92909 X 0.99999 0.00322 0.00000 Y -0.00322 0.99999 0.00111 Z 0.00001 -0.00111 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24256 0.24195 0.12833 Rotational constants (GHZ): 5.05421 5.04149 2.67397 Zero-point vibrational energy 322397.2 (Joules/Mol) 77.05478 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 432.94 691.94 747.18 823.78 (Kelvin) 970.78 1100.91 1124.64 1235.41 1350.01 1397.26 1399.31 1423.34 1456.86 1515.59 1550.85 1701.48 1728.16 1745.92 1842.86 1970.82 1984.38 2040.92 2094.96 2156.73 2173.32 2387.67 2480.92 4287.92 4303.92 4425.17 4425.60 4555.33 4565.54 4586.38 4599.84 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127973 Thermal correction to Enthalpy= 0.128917 Thermal correction to Gibbs Free Energy= 0.094536 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290939 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.304 19.966 72.361 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.004 7.347 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.412 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.612 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328358D-43 -43.483653 -100.124811 Total V=0 0.995007D+13 12.997826 29.928601 Vib (Bot) 0.110908D-55 -55.955037 -128.841233 Vib (Bot) 1 0.105819D+01 0.024564 0.056560 Vib (Bot) 2 0.631680D+00 -0.199503 -0.459373 Vib (Bot) 3 0.347486D+00 -0.459062 -1.057030 Vib (Bot) 4 0.311012D+00 -0.507223 -1.167923 Vib (Bot) 5 0.268125D+00 -0.571663 -1.316303 Vib (V=0) 0.336080D+01 0.526442 1.212179 Vib (V=0) 1 0.167037D+01 0.222813 0.513045 Vib (V=0) 2 0.130562D+01 0.115816 0.266676 Vib (V=0) 3 0.110889D+01 0.044888 0.103359 Vib (V=0) 4 0.108884D+01 0.036963 0.085110 Vib (V=0) 5 0.106735D+01 0.028309 0.065183 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105144D+06 5.021784 11.563085 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006653 0.000007430 0.000009444 2 1 -0.000003555 -0.000001411 -0.000010518 3 6 -0.000053070 -0.000022360 0.000008062 4 1 0.000018656 -0.000000082 -0.000004000 5 6 0.000021036 -0.000054921 0.000042134 6 1 0.000007612 -0.000023052 -0.000009165 7 1 0.000015598 -0.000013489 -0.000014677 8 6 0.000019035 0.000056469 -0.000039263 9 1 0.000017415 0.000008789 0.000013760 10 1 0.000008601 0.000023413 0.000006806 11 6 -0.000052522 0.000026665 -0.000009500 12 1 0.000018945 -0.000001004 0.000008682 13 6 -0.000007952 -0.000007261 -0.000010949 14 1 -0.000003145 0.000000816 0.000009184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056469 RMS 0.000022501 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101237 RMS 0.000016998 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 --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02547 0.02637 0.03804 0.04124 0.04525 Eigenvalues --- 0.05234 0.07530 0.08053 0.09377 0.10156 Eigenvalues --- 0.11041 0.11482 0.12465 0.12502 0.18103 Eigenvalues --- 0.18336 0.20183 0.25949 0.27283 0.28430 Eigenvalues --- 0.31779 0.31917 0.32921 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56514 Eigenvalues --- 0.57607 Angle between quadratic step and forces= 68.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026820 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R2 2.53853 0.00000 0.00000 -0.00002 -0.00002 2.53851 R3 2.77263 -0.00001 0.00000 0.00001 0.00001 2.77264 R4 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R5 2.85769 0.00004 0.00000 0.00010 0.00010 2.85779 R6 2.07185 -0.00001 0.00000 -0.00002 -0.00002 2.07183 R7 2.08552 0.00001 0.00000 0.00005 0.00005 2.08557 R8 2.90988 -0.00010 0.00000 -0.00033 -0.00033 2.90955 R9 2.08552 0.00001 0.00000 0.00005 0.00005 2.08557 R10 2.07184 -0.00001 0.00000 -0.00001 -0.00001 2.07183 R11 2.85770 0.00003 0.00000 0.00009 0.00009 2.85779 R12 2.05580 0.00000 0.00000 0.00000 0.00000 2.05581 R13 2.53853 0.00000 0.00000 -0.00001 -0.00001 2.53851 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 2.10704 0.00001 0.00000 0.00005 0.00005 2.10709 A2 2.06904 0.00000 0.00000 -0.00001 -0.00001 2.06903 A3 2.10693 -0.00002 0.00000 -0.00004 -0.00004 2.10689 A4 2.10836 0.00001 0.00000 0.00012 0.00012 2.10848 A5 2.10141 0.00002 0.00000 0.00010 0.00010 2.10151 A6 2.07133 -0.00003 0.00000 -0.00023 -0.00023 2.07111 A7 1.93473 0.00002 0.00000 0.00016 0.00016 1.93489 A8 1.89243 0.00001 0.00000 0.00003 0.00003 1.89247 A9 1.95308 0.00000 0.00000 0.00009 0.00009 1.95317 A10 1.84960 0.00000 0.00000 -0.00009 -0.00009 1.84951 A11 1.91899 -0.00002 0.00000 -0.00010 -0.00010 1.91889 A12 1.91185 -0.00001 0.00000 -0.00011 -0.00011 1.91174 A13 1.91174 0.00000 0.00000 0.00000 0.00000 1.91174 A14 1.91904 -0.00002 0.00000 -0.00015 -0.00015 1.91889 A15 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A16 1.84962 0.00000 0.00000 -0.00011 -0.00011 1.84951 A17 1.89241 0.00001 0.00000 0.00006 0.00006 1.89247 A18 1.93477 0.00002 0.00000 0.00013 0.00013 1.93489 A19 2.07137 -0.00003 0.00000 -0.00026 -0.00026 2.07111 A20 2.10137 0.00002 0.00000 0.00014 0.00014 2.10151 A21 2.10837 0.00001 0.00000 0.00011 0.00011 2.10848 A22 2.10693 -0.00002 0.00000 -0.00004 -0.00004 2.10689 A23 2.06903 0.00001 0.00000 0.00001 0.00001 2.06903 A24 2.10705 0.00001 0.00000 0.00003 0.00003 2.10709 D1 -0.01616 0.00000 0.00000 0.00015 0.00015 -0.01601 D2 -3.08754 0.00000 0.00000 0.00025 0.00025 -3.08729 D3 3.10497 0.00000 0.00000 0.00007 0.00007 3.10504 D4 0.03359 0.00000 0.00000 0.00017 0.00017 0.03376 D5 -2.92067 -0.00001 0.00000 -0.00038 -0.00038 -2.92104 D6 0.20103 -0.00001 0.00000 -0.00058 -0.00058 0.20045 D7 0.24095 -0.00001 0.00000 -0.00030 -0.00030 0.24065 D8 -2.92054 -0.00001 0.00000 -0.00050 -0.00050 -2.92104 D9 -2.67418 0.00000 0.00000 0.00008 0.00008 -2.67409 D10 1.58558 -0.00001 0.00000 0.00008 0.00008 1.58566 D11 -0.52500 -0.00001 0.00000 0.00014 0.00014 -0.52486 D12 0.53615 0.00001 0.00000 0.00017 0.00017 0.53632 D13 -1.48728 -0.00001 0.00000 0.00017 0.00017 -1.48711 D14 2.68532 0.00000 0.00000 0.00023 0.00023 2.68555 D15 -1.36229 -0.00001 0.00000 -0.00055 -0.00055 -1.36283 D16 2.89507 0.00000 0.00000 -0.00033 -0.00033 2.89474 D17 0.73692 -0.00001 0.00000 -0.00043 -0.00043 0.73648 D18 0.79577 0.00000 0.00000 -0.00035 -0.00035 0.79542 D19 -1.23006 0.00002 0.00000 -0.00014 -0.00014 -1.23019 D20 2.89497 0.00000 0.00000 -0.00023 -0.00023 2.89474 D21 2.82160 -0.00002 0.00000 -0.00057 -0.00057 2.82103 D22 0.79578 0.00000 0.00000 -0.00036 -0.00036 0.79542 D23 -1.36238 -0.00001 0.00000 -0.00046 -0.00046 -1.36284 D24 2.68508 0.00000 0.00000 0.00046 0.00046 2.68555 D25 -0.52519 0.00000 0.00000 0.00032 0.00032 -0.52487 D26 -1.48765 -0.00001 0.00000 0.00054 0.00054 -1.48711 D27 1.58525 -0.00001 0.00000 0.00040 0.00040 1.58566 D28 0.53580 0.00001 0.00000 0.00052 0.00052 0.53632 D29 -2.67448 0.00001 0.00000 0.00038 0.00038 -2.67410 D30 0.03378 0.00000 0.00000 -0.00001 -0.00001 0.03377 D31 -3.08748 0.00000 0.00000 0.00020 0.00020 -3.08729 D32 3.10521 -0.00001 0.00000 -0.00017 -0.00017 3.10505 D33 -0.01605 0.00000 0.00000 0.00004 0.00004 -0.01601 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000892 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-5.376470D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,13) 1.4672 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0879 -DE/DX = 0.0 ! ! R5 R(3,5) 1.5122 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0964 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1036 -DE/DX = 0.0 ! ! R8 R(5,8) 1.5398 -DE/DX = -0.0001 ! ! R9 R(8,9) 1.1036 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0964 -DE/DX = 0.0 ! ! R11 R(8,11) 1.5122 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0879 -DE/DX = 0.0 ! ! R13 R(11,13) 1.3433 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.7245 -DE/DX = 0.0 ! ! A2 A(2,1,13) 118.5472 -DE/DX = 0.0 ! ! A3 A(3,1,13) 120.7183 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.8001 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.4019 -DE/DX = 0.0 ! ! A6 A(4,3,5) 118.6787 -DE/DX = 0.0 ! ! A7 A(3,5,6) 110.8519 -DE/DX = 0.0 ! ! A8 A(3,5,7) 108.4285 -DE/DX = 0.0 ! ! A9 A(3,5,8) 111.9032 -DE/DX = 0.0 ! ! A10 A(6,5,7) 105.9743 -DE/DX = 0.0 ! ! A11 A(6,5,8) 109.9501 -DE/DX = 0.0 ! ! A12 A(7,5,8) 109.5407 -DE/DX = 0.0 ! ! A13 A(5,8,9) 109.5345 -DE/DX = 0.0 ! ! A14 A(5,8,10) 109.953 -DE/DX = 0.0 ! ! A15 A(5,8,11) 111.9048 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.9754 -DE/DX = 0.0 ! ! A17 A(9,8,11) 108.4268 -DE/DX = 0.0 ! ! A18 A(10,8,11) 110.8539 -DE/DX = 0.0 ! ! A19 A(8,11,12) 118.6806 -DE/DX = 0.0 ! ! A20 A(8,11,13) 120.3996 -DE/DX = 0.0 ! ! A21 A(12,11,13) 120.8007 -DE/DX = 0.0 ! ! A22 A(1,13,11) 120.7183 -DE/DX = 0.0 ! ! A23 A(1,13,14) 118.5464 -DE/DX = 0.0 ! ! A24 A(11,13,14) 120.7253 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.9257 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -176.9032 -DE/DX = 0.0 ! ! D3 D(13,1,3,4) 177.9019 -DE/DX = 0.0 ! ! D4 D(13,1,3,5) 1.9245 -DE/DX = 0.0 ! ! D5 D(2,1,13,11) -167.3418 -DE/DX = 0.0 ! ! D6 D(2,1,13,14) 11.5181 -DE/DX = 0.0 ! ! D7 D(3,1,13,11) 13.8055 -DE/DX = 0.0 ! ! D8 D(3,1,13,14) -167.3346 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) -153.2192 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) 90.8471 -DE/DX = 0.0 ! ! D11 D(1,3,5,8) -30.0805 -DE/DX = 0.0 ! ! D12 D(4,3,5,6) 30.719 -DE/DX = 0.0 ! ! D13 D(4,3,5,7) -85.2148 -DE/DX = 0.0 ! ! D14 D(4,3,5,8) 153.8576 -DE/DX = 0.0 ! ! D15 D(3,5,8,9) -78.0532 -DE/DX = 0.0 ! ! D16 D(3,5,8,10) 165.8755 -DE/DX = 0.0 ! ! D17 D(3,5,8,11) 42.2222 -DE/DX = 0.0 ! ! D18 D(6,5,8,9) 45.5942 -DE/DX = 0.0 ! ! D19 D(6,5,8,10) -70.4771 -DE/DX = 0.0 ! ! D20 D(6,5,8,11) 165.8697 -DE/DX = 0.0 ! ! D21 D(7,5,8,9) 161.666 -DE/DX = 0.0 ! ! D22 D(7,5,8,10) 45.5948 -DE/DX = 0.0 ! ! D23 D(7,5,8,11) -78.0585 -DE/DX = 0.0 ! ! D24 D(5,8,11,12) 153.844 -DE/DX = 0.0 ! ! D25 D(5,8,11,13) -30.0914 -DE/DX = 0.0 ! ! D26 D(9,8,11,12) -85.2363 -DE/DX = 0.0 ! ! D27 D(9,8,11,13) 90.8283 -DE/DX = 0.0 ! ! D28 D(10,8,11,12) 30.699 -DE/DX = 0.0 ! ! D29 D(10,8,11,13) -153.2364 -DE/DX = 0.0 ! ! D30 D(8,11,13,1) 1.9352 -DE/DX = 0.0 ! ! D31 D(8,11,13,14) -176.8998 -DE/DX = 0.0 ! ! D32 D(12,11,13,1) 177.9155 -DE/DX = 0.0 ! ! 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IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 2 minutes 17.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 14:28:14 2017.