Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13620. 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 21-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_cyclohexene. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=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=101,11=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=101,11=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 1.55969 1.42087 0.63007 C 1.5559 -1.42104 0.62851 H 1.55678 -2.50968 0.60979 H 1.56638 2.50955 0.61467 C 2.35609 0.77095 -0.46193 H 3.40237 1.13893 -0.39919 H 1.97238 1.13096 -1.43934 C 2.36321 -0.77208 -0.45599 H 3.41162 -1.13014 -0.37244 H 1.99978 -1.14275 -1.43699 C 0.88048 -0.73062 1.55901 H 0.30444 -1.22471 2.33823 C 0.88452 0.73124 1.56132 H 0.31481 1.22599 2.34477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0888 estimate D2E/DX2 ! ! R2 R(1,5) 1.4997 estimate D2E/DX2 ! ! R3 R(1,13) 1.3412 estimate D2E/DX2 ! ! R4 R(2,3) 1.0888 estimate D2E/DX2 ! ! R5 R(2,8) 1.4997 estimate D2E/DX2 ! ! R6 R(2,11) 1.3412 estimate D2E/DX2 ! ! R7 R(5,6) 1.1109 estimate D2E/DX2 ! ! R8 R(5,7) 1.11 estimate D2E/DX2 ! ! R9 R(5,8) 1.5431 estimate D2E/DX2 ! ! R10 R(8,9) 1.111 estimate D2E/DX2 ! ! R11 R(8,10) 1.1099 estimate D2E/DX2 ! ! R12 R(11,12) 1.0877 estimate D2E/DX2 ! ! R13 R(11,13) 1.4619 estimate D2E/DX2 ! ! R14 R(13,14) 1.0877 estimate D2E/DX2 ! ! A1 A(4,1,5) 114.819 estimate D2E/DX2 ! ! A2 A(4,1,13) 121.8073 estimate D2E/DX2 ! ! A3 A(5,1,13) 123.3736 estimate D2E/DX2 ! ! A4 A(3,2,8) 114.822 estimate D2E/DX2 ! ! A5 A(3,2,11) 121.8071 estimate D2E/DX2 ! ! A6 A(8,2,11) 123.3708 estimate D2E/DX2 ! ! A7 A(1,5,6) 108.39 estimate D2E/DX2 ! ! A8 A(1,5,7) 108.4833 estimate D2E/DX2 ! ! A9 A(1,5,8) 115.6584 estimate D2E/DX2 ! ! A10 A(6,5,7) 105.5375 estimate D2E/DX2 ! ! A11 A(6,5,8) 109.0673 estimate D2E/DX2 ! ! A12 A(7,5,8) 109.2268 estimate D2E/DX2 ! ! A13 A(2,8,5) 115.66 estimate D2E/DX2 ! ! A14 A(2,8,9) 108.3092 estimate D2E/DX2 ! ! A15 A(2,8,10) 108.5652 estimate D2E/DX2 ! ! A16 A(5,8,9) 109.0823 estimate D2E/DX2 ! ! A17 A(5,8,10) 109.2115 estimate D2E/DX2 ! ! A18 A(9,8,10) 105.5345 estimate D2E/DX2 ! ! A19 A(2,11,12) 121.9978 estimate D2E/DX2 ! ! A20 A(2,11,13) 120.9643 estimate D2E/DX2 ! ! A21 A(12,11,13) 117.0372 estimate D2E/DX2 ! ! A22 A(1,13,11) 120.964 estimate D2E/DX2 ! ! A23 A(1,13,14) 121.9997 estimate D2E/DX2 ! ! A24 A(11,13,14) 117.0357 estimate D2E/DX2 ! ! D1 D(4,1,5,6) 57.0367 estimate D2E/DX2 ! ! D2 D(4,1,5,7) -57.091 estimate D2E/DX2 ! ! D3 D(4,1,5,8) 179.8311 estimate D2E/DX2 ! ! D4 D(13,1,5,6) -123.0101 estimate D2E/DX2 ! ! D5 D(13,1,5,7) 122.8622 estimate D2E/DX2 ! ! D6 D(13,1,5,8) -0.2157 estimate D2E/DX2 ! ! D7 D(4,1,13,11) 179.5644 estimate D2E/DX2 ! ! D8 D(4,1,13,14) -0.1388 estimate D2E/DX2 ! ! D9 D(5,1,13,11) -0.3856 estimate D2E/DX2 ! ! D10 D(5,1,13,14) 179.9112 estimate D2E/DX2 ! ! D11 D(3,2,8,5) 179.0109 estimate D2E/DX2 ! ! D12 D(3,2,8,9) -58.2373 estimate D2E/DX2 ! ! D13 D(3,2,8,10) 55.8873 estimate D2E/DX2 ! ! D14 D(11,2,8,5) -1.0893 estimate D2E/DX2 ! ! D15 D(11,2,8,9) 121.6625 estimate D2E/DX2 ! ! D16 D(11,2,8,10) -124.213 estimate D2E/DX2 ! ! D17 D(3,2,11,12) 0.1137 estimate D2E/DX2 ! ! D18 D(3,2,11,13) -179.5743 estimate D2E/DX2 ! ! D19 D(8,2,11,12) -179.7792 estimate D2E/DX2 ! ! D20 D(8,2,11,13) 0.5328 estimate D2E/DX2 ! ! D21 D(1,5,8,2) 0.891 estimate D2E/DX2 ! ! D22 D(1,5,8,9) -121.4508 estimate D2E/DX2 ! ! D23 D(1,5,8,10) 123.6736 estimate D2E/DX2 ! ! D24 D(6,5,8,2) 123.3266 estimate D2E/DX2 ! ! D25 D(6,5,8,9) 0.9847 estimate D2E/DX2 ! ! D26 D(6,5,8,10) -113.8908 estimate D2E/DX2 ! ! D27 D(7,5,8,2) -121.7941 estimate D2E/DX2 ! ! D28 D(7,5,8,9) 115.864 estimate D2E/DX2 ! ! D29 D(7,5,8,10) 0.9885 estimate D2E/DX2 ! ! D30 D(2,11,13,1) 0.2502 estimate D2E/DX2 ! ! D31 D(2,11,13,14) 179.9676 estimate D2E/DX2 ! ! D32 D(12,11,13,1) -179.4528 estimate D2E/DX2 ! ! D33 D(12,11,13,14) 0.2646 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 1.559685 1.420872 0.630065 2 6 0 1.555898 -1.421043 0.628513 3 1 0 1.556776 -2.509683 0.609785 4 1 0 1.566379 2.509547 0.614668 5 6 0 2.356088 0.770952 -0.461928 6 1 0 3.402372 1.138930 -0.399185 7 1 0 1.972384 1.130964 -1.439335 8 6 0 2.363210 -0.772075 -0.455985 9 1 0 3.411617 -1.130140 -0.372442 10 1 0 1.999784 -1.142753 -1.436992 11 6 0 0.880477 -0.730619 1.559007 12 1 0 0.304444 -1.224707 2.338231 13 6 0 0.884515 0.731235 1.561323 14 1 0 0.314813 1.225987 2.344771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.841918 0.000000 3 H 3.930608 1.088801 0.000000 4 H 1.088804 3.930628 5.019242 0.000000 5 C 1.499701 2.575696 3.542603 2.192125 0.000000 6 H 2.129400 3.319502 4.211487 2.505466 1.110880 7 H 2.129973 3.310921 4.198325 2.506843 1.110028 8 C 2.575689 1.499683 2.192141 3.542637 1.543055 9 H 3.307920 2.128433 2.511642 4.198406 2.176304 10 H 3.322437 2.130913 2.500810 4.211466 2.177147 11 C 2.439912 1.341155 2.126845 3.443968 2.918274 12 H 3.390066 2.127868 2.491390 4.302070 4.004096 13 C 1.341154 2.439916 3.443967 2.126849 2.502129 14 H 2.127887 3.390074 4.302078 2.491425 3.500203 6 7 8 9 10 6 H 0.000000 7 H 1.768288 0.000000 8 C 2.176011 2.177448 0.000000 9 H 2.269246 2.884830 1.111012 0.000000 10 H 2.872346 2.273883 1.109890 1.768247 0.000000 11 C 3.699957 3.694294 2.502081 3.208860 3.224703 12 H 4.762078 4.754073 3.500148 4.124465 4.139227 13 C 3.217050 3.216705 2.918221 3.686517 3.707499 14 H 4.131573 4.132315 4.004050 4.746027 4.769883 11 12 13 14 11 C 0.000000 12 H 1.087716 0.000000 13 C 1.461861 2.183066 0.000000 14 H 2.183050 2.450725 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 -0.133366 1.420986 -0.001594 2 6 0 -0.133925 -1.420930 -0.004640 3 1 0 -0.118134 -2.509571 -0.014642 4 1 0 -0.117152 2.509662 -0.005645 5 6 0 1.218286 0.771268 -0.004036 6 1 0 1.785790 1.139618 0.877049 7 1 0 1.780092 1.131075 -0.891208 8 6 0 1.217930 -0.771756 0.005724 9 1 0 1.770017 -1.129447 0.901049 10 1 0 1.794731 -1.142632 -0.866977 11 6 0 -1.283807 -0.730677 -0.000022 12 1 0 -2.252745 -1.224911 -0.004209 13 6 0 -1.283508 0.731179 0.004127 14 1 0 -2.252262 1.225787 0.007222 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0720221 4.9676049 2.5907607 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.252024714673 2.685274766074 -0.003011824400 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 -0.252024714673 2.685274766074 -0.003011824400 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 -0.252024714673 2.685274766074 -0.003011824400 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.252024714673 2.685274766074 -0.003011824400 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.253082161334 -2.685168657307 -0.008767635234 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.253082161334 -2.685168657307 -0.008767635234 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.253082161334 -2.685168657307 -0.008767635234 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.253082161334 -2.685168657307 -0.008767635234 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -0.223240603631 -4.742401937839 -0.027668449893 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -0.223240603631 -4.742401937839 -0.027668449893 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 11 P 1 bf 33 - 35 -0.223240603631 -4.742401937839 -0.027668449893 0.1100000000D+01 0.1000000000D+01 Atom H4 Shell 12 S 3 bf 36 - 36 -0.221384440961 4.742574590863 -0.010667675570 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 13 S 1 bf 37 - 37 -0.221384440961 4.742574590863 -0.010667675570 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 14 P 1 bf 38 - 40 -0.221384440961 4.742574590863 -0.010667675570 0.1100000000D+01 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 41 - 41 2.302227005046 1.457485045694 -0.007626910103 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 16 SP 3 bf 42 - 45 2.302227005046 1.457485045694 -0.007626910103 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 17 SP 1 bf 46 - 49 2.302227005046 1.457485045694 -0.007626910103 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 50 - 55 2.302227005046 1.457485045694 -0.007626910103 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 56 - 56 3.374654776727 2.153566190231 1.657383327152 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 57 - 57 3.374654776727 2.153566190231 1.657383327152 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 21 P 1 bf 58 - 60 3.374654776727 2.153566190231 1.657383327152 0.1100000000D+01 0.1000000000D+01 Atom H7 Shell 22 S 3 bf 61 - 61 3.363886537088 2.137421690881 -1.684139675957 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 23 S 1 bf 62 - 62 3.363886537088 2.137421690881 -1.684139675957 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 24 P 1 bf 63 - 65 3.363886537088 2.137421690881 -1.684139675957 0.1100000000D+01 0.1000000000D+01 Atom C8 Shell 25 S 6 bf 66 - 66 2.301554866689 -1.458407675515 0.010817438710 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 26 SP 3 bf 67 - 70 2.301554866689 -1.458407675515 0.010817438710 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 27 SP 1 bf 71 - 74 2.301554866689 -1.458407675515 0.010817438710 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 28 D 1 bf 75 - 80 2.301554866689 -1.458407675515 0.010817438710 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 81 - 81 3.344846493307 -2.134344643303 1.702735213787 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 82 - 82 3.344846493307 -2.134344643303 1.702735213787 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 31 P 1 bf 83 - 85 3.344846493307 -2.134344643303 1.702735213787 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 32 S 3 bf 86 - 86 3.391550570015 -2.159261946975 -1.638348436005 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 33 S 1 bf 87 - 87 3.391550570015 -2.159261946975 -1.638348436005 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 34 P 1 bf 88 - 90 3.391550570015 -2.159261946975 -1.638348436005 0.1100000000D+01 0.1000000000D+01 Atom C11 Shell 35 S 6 bf 91 - 91 -2.426042903736 -1.380779000685 -0.000042111927 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 36 SP 3 bf 92 - 95 -2.426042903736 -1.380779000685 -0.000042111927 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 37 SP 1 bf 96 - 99 -2.426042903736 -1.380779000685 -0.000042111927 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 38 D 1 bf 100 - 105 -2.426042903736 -1.380779000685 -0.000042111927 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 106 - 106 -4.257071179190 -2.314746965302 -0.007953262680 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 40 S 1 bf 107 - 107 -4.257071179190 -2.314746965302 -0.007953262680 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 41 P 1 bf 108 - 110 -4.257071179190 -2.314746965302 -0.007953262680 0.1100000000D+01 0.1000000000D+01 Atom C13 Shell 42 S 6 bf 111 - 111 -2.425479305789 1.381727524177 0.007799574897 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 43 SP 3 bf 112 - 115 -2.425479305789 1.381727524177 0.007799574897 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 44 SP 1 bf 116 - 119 -2.425479305789 1.381727524177 0.007799574897 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 45 D 1 bf 120 - 125 -2.425479305789 1.381727524177 0.007799574897 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 -4.256158870574 2.316401006815 0.013647767508 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 -4.256158870574 2.316401006815 0.013647767508 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 -4.256158870574 2.316401006815 0.013647767508 0.1100000000D+01 0.1000000000D+01 There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.7367366217 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= 130 RedAO= T EigKep= 9.05D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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=37451866. 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) = -233.426720530 A.U. after 12 cycles NFock= 12 Conv=0.60D-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) (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 -- -10.18773 -10.18754 -10.18064 -10.18063 -10.17702 Alpha occ. eigenvalues -- -10.17669 -0.82862 -0.73707 -0.73619 -0.61339 Alpha occ. eigenvalues -- -0.58512 -0.49778 -0.46548 -0.45120 -0.42170 Alpha occ. eigenvalues -- -0.40651 -0.38121 -0.35983 -0.32699 -0.31510 Alpha occ. eigenvalues -- -0.30292 -0.20005 Alpha virt. eigenvalues -- -0.01755 0.08826 0.10590 0.12553 0.12821 Alpha virt. eigenvalues -- 0.14617 0.16935 0.17115 0.19625 0.22974 Alpha virt. eigenvalues -- 0.23747 0.25311 0.27338 0.34537 0.45470 Alpha virt. eigenvalues -- 0.47955 0.52026 0.53779 0.53954 0.58242 Alpha virt. eigenvalues -- 0.59174 0.61243 0.63252 0.63530 0.63986 Alpha virt. eigenvalues -- 0.66157 0.68297 0.68500 0.70615 0.76362 Alpha virt. eigenvalues -- 0.82422 0.83267 0.83594 0.85729 0.86134 Alpha virt. eigenvalues -- 0.90015 0.90037 0.91685 0.92233 0.93013 Alpha virt. eigenvalues -- 0.96964 1.06104 1.11835 1.18406 1.20620 Alpha virt. eigenvalues -- 1.23345 1.31488 1.36565 1.41581 1.42160 Alpha virt. eigenvalues -- 1.47500 1.62313 1.66889 1.70179 1.80875 Alpha virt. eigenvalues -- 1.81929 1.83480 1.83707 1.84766 1.85668 Alpha virt. eigenvalues -- 1.94810 1.95701 2.00109 2.00346 2.03493 Alpha virt. eigenvalues -- 2.09801 2.15402 2.19345 2.22373 2.26148 Alpha virt. eigenvalues -- 2.28387 2.34075 2.34332 2.38635 2.40505 Alpha virt. eigenvalues -- 2.45086 2.46573 2.48198 2.49869 2.53678 Alpha virt. eigenvalues -- 2.54380 2.55067 2.58191 2.61012 2.68012 Alpha virt. eigenvalues -- 2.71531 2.72461 2.75983 2.79836 2.87440 Alpha virt. eigenvalues -- 2.93124 3.00086 3.10026 3.20368 3.24855 Alpha virt. eigenvalues -- 3.28119 3.29901 3.34829 3.37215 3.48040 Alpha virt. eigenvalues -- 3.49950 3.79443 4.13446 4.23279 4.29714 Alpha virt. eigenvalues -- 4.48159 4.54734 4.82940 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18773 -10.18754 -10.18064 -10.18063 -10.17702 1 1 C 1S 0.01283 -0.01286 0.93669 0.30974 -0.08136 2 2S 0.00039 -0.00021 0.04675 0.01522 -0.00451 3 2PX -0.00016 0.00007 0.00018 0.00002 0.00022 4 2PY 0.00015 -0.00005 -0.00008 0.00004 0.00018 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00306 -0.00767 -0.01687 -0.00274 0.00478 7 3PX 0.00189 -0.00201 0.00004 -0.00009 -0.00119 8 3PY -0.00135 0.00381 0.00399 -0.00048 -0.00162 9 3PZ 0.00000 -0.00001 -0.00001 0.00001 0.00000 10 4XX -0.00042 0.00040 -0.00861 -0.00284 0.00056 11 4YY -0.00025 0.00025 -0.00856 -0.00287 0.00055 12 4ZZ -0.00030 0.00030 -0.00892 -0.00306 0.00065 13 4XY 0.00011 -0.00010 0.00016 0.00007 -0.00002 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.01251 0.01318 -0.31082 0.93632 -0.08057 17 2S 0.00039 0.00022 -0.01571 0.04659 -0.00447 18 2PX -0.00016 -0.00008 -0.00009 0.00015 0.00021 19 2PY -0.00015 -0.00005 -0.00008 0.00004 -0.00017 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00287 0.00774 0.00788 -0.01517 0.00467 22 3PX 0.00184 0.00206 -0.00010 -0.00002 -0.00117 23 3PY 0.00126 0.00384 0.00277 -0.00292 0.00158 24 3PZ 0.00001 0.00004 0.00002 -0.00003 0.00001 25 4XX -0.00041 -0.00041 0.00286 -0.00861 0.00055 26 4YY -0.00024 -0.00026 0.00281 -0.00858 0.00055 27 4ZZ -0.00029 -0.00031 0.00287 -0.00899 0.00064 28 4XY -0.00010 -0.00010 0.00004 -0.00017 0.00002 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00004 0.00002 0.00022 -0.00049 0.00007 32 2S 0.00044 0.00071 0.00009 0.00118 0.00025 33 3PX -0.00003 -0.00007 0.00000 -0.00003 -0.00001 34 3PY 0.00004 0.00000 0.00009 -0.00024 0.00010 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S -0.00004 -0.00002 -0.00052 -0.00012 0.00007 37 2S 0.00046 -0.00069 0.00089 0.00077 0.00025 38 3PX -0.00004 0.00007 -0.00002 -0.00001 -0.00001 39 3PY -0.00004 0.00000 0.00024 0.00007 -0.00010 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 C 1S 0.71050 -0.69365 -0.01762 -0.00548 0.00121 42 2S 0.03555 -0.03558 -0.00126 -0.00024 0.00001 43 2PX 0.00003 -0.00005 0.00019 0.00010 0.00004 44 2PY 0.00009 0.00001 -0.00008 0.00003 -0.00002 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.01076 0.02176 0.00651 -0.00063 -0.00046 47 3PX 0.00087 -0.00275 -0.00306 0.00003 0.00028 48 3PY -0.00113 -0.00304 -0.00100 0.00063 0.00009 49 3PZ 0.00000 0.00005 0.00003 -0.00003 0.00000 50 4XX -0.00644 0.00602 -0.00022 -0.00005 0.00003 51 4YY -0.00670 0.00585 -0.00011 -0.00002 0.00001 52 4ZZ -0.00628 0.00581 -0.00003 -0.00002 -0.00006 53 4XY 0.00006 -0.00002 0.00019 0.00006 -0.00003 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S -0.00012 -0.00024 -0.00018 0.00003 0.00002 57 2S 0.00184 -0.00182 0.00056 0.00004 -0.00004 58 3PX 0.00005 -0.00001 -0.00004 -0.00004 0.00000 59 3PY 0.00003 -0.00001 0.00006 0.00000 -0.00001 60 3PZ 0.00014 -0.00021 -0.00010 -0.00002 0.00000 61 7 H 1S -0.00012 -0.00024 -0.00018 0.00003 0.00002 62 2S 0.00185 -0.00179 0.00058 0.00001 -0.00004 63 3PX 0.00005 -0.00001 -0.00004 -0.00004 0.00000 64 3PY 0.00003 -0.00001 0.00006 0.00000 -0.00001 65 3PZ -0.00014 0.00021 0.00010 0.00002 0.00000 66 8 C 1S 0.69337 0.71077 0.00612 -0.01741 0.00120 67 2S 0.03468 0.03644 0.00056 -0.00116 0.00001 68 2PX 0.00003 0.00005 -0.00003 0.00021 0.00004 69 2PY -0.00009 0.00001 -0.00008 0.00005 0.00002 70 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 3S -0.01022 -0.02201 -0.00439 0.00484 -0.00041 72 3PX 0.00080 0.00277 0.00185 -0.00244 0.00026 73 3PY 0.00120 -0.00302 -0.00110 0.00043 -0.00008 74 3PZ -0.00001 0.00002 0.00003 -0.00002 0.00001 75 4XX -0.00629 -0.00617 0.00009 -0.00021 0.00003 76 4YY -0.00656 -0.00601 0.00005 -0.00010 0.00001 77 4ZZ -0.00614 -0.00596 0.00000 -0.00004 -0.00006 78 4XY -0.00006 -0.00002 0.00007 -0.00018 0.00003 79 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 H 1S -0.00013 0.00024 0.00013 -0.00013 0.00002 82 2S 0.00180 0.00185 -0.00033 0.00048 -0.00004 83 3PX 0.00005 0.00001 -0.00001 -0.00005 0.00000 84 3PY -0.00002 -0.00001 0.00003 -0.00005 0.00001 85 3PZ 0.00013 0.00021 0.00005 -0.00009 0.00000 86 10 H 1S -0.00013 0.00023 0.00013 -0.00012 0.00002 87 2S 0.00179 0.00185 -0.00031 0.00047 -0.00003 88 3PX 0.00005 0.00002 -0.00001 -0.00005 0.00000 89 3PY -0.00003 -0.00001 0.00003 -0.00005 0.00001 90 3PZ -0.00013 -0.00021 -0.00005 0.00009 0.00000 91 11 C 1S 0.00024 0.00066 -0.02984 0.10519 0.69337 92 2S -0.00012 0.00027 -0.00123 0.00456 0.03439 93 2PX -0.00010 -0.00003 0.00009 -0.00033 0.00004 94 2PY 0.00000 0.00005 -0.00013 0.00014 -0.00010 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00039 -0.00488 -0.00467 0.00514 -0.00796 97 3PX 0.00011 -0.00242 -0.00270 0.00312 -0.00128 98 3PY -0.00034 -0.00227 -0.00061 0.00001 0.00067 99 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00001 100 4XX -0.00003 0.00002 0.00037 -0.00130 -0.00643 101 4YY 0.00002 0.00002 0.00038 -0.00127 -0.00680 102 4ZZ -0.00010 0.00007 0.00036 -0.00121 -0.00678 103 4XY -0.00005 -0.00001 0.00003 0.00004 -0.00002 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 H 1S -0.00002 -0.00010 -0.00006 0.00001 -0.00037 107 2S 0.00010 -0.00074 -0.00055 0.00082 0.00106 108 3PX 0.00002 0.00000 -0.00001 0.00006 -0.00012 109 3PY 0.00002 0.00003 0.00002 0.00004 -0.00010 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 13 C 1S 0.00025 -0.00066 0.10216 0.03887 0.70112 112 2S -0.00011 -0.00028 0.00439 0.00174 0.03478 113 2PX -0.00010 0.00002 -0.00032 -0.00012 0.00004 114 2PY 0.00000 0.00005 -0.00019 0.00002 0.00010 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S 0.00027 0.00489 0.00691 -0.00068 -0.00817 117 3PX 0.00005 0.00242 0.00411 -0.00030 -0.00133 118 3PY 0.00039 -0.00226 -0.00037 0.00048 -0.00063 119 3PZ 0.00000 -0.00001 -0.00001 0.00000 0.00001 120 4XX -0.00003 -0.00002 -0.00126 -0.00048 -0.00649 121 4YY 0.00002 -0.00002 -0.00125 -0.00045 -0.00687 122 4ZZ -0.00010 -0.00007 -0.00118 -0.00044 -0.00685 123 4XY 0.00005 -0.00001 -0.00002 -0.00004 0.00002 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S -0.00002 0.00010 0.00004 -0.00004 -0.00038 127 2S 0.00008 0.00074 0.00098 0.00005 0.00106 128 3PX 0.00002 0.00000 0.00006 0.00003 -0.00012 129 3PY -0.00002 0.00003 -0.00002 -0.00004 0.00010 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.17669 -0.82862 -0.73707 -0.73619 -0.61339 1 1 C 1S 0.07383 -0.09382 0.01455 0.12700 -0.01776 2 2S 0.00422 0.17916 -0.02796 -0.24736 0.03497 3 2PX -0.00014 -0.00809 0.11196 0.01241 -0.18222 4 2PY -0.00014 -0.05456 0.01418 0.02119 -0.01234 5 2PZ 0.00000 0.00015 -0.00029 -0.00012 0.00076 6 3S -0.00930 0.11325 -0.02493 -0.19328 0.04319 7 3PX 0.00122 0.00243 0.01788 -0.00252 -0.04367 8 3PY 0.00406 -0.00507 0.00606 0.00244 -0.00593 9 3PZ -0.00001 -0.00001 -0.00009 -0.00002 0.00021 10 4XX -0.00037 0.00359 0.00242 -0.00327 -0.00265 11 4YY -0.00039 -0.00108 -0.00009 0.00473 -0.00023 12 4ZZ -0.00056 -0.01017 0.00165 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4XY 0.01163 104 4XZ 0.00356 105 4YZ 0.00522 106 12 H 1S 0.53845 107 2S 0.37180 108 3PX 0.00679 109 3PY 0.00326 110 3PZ 0.00280 111 13 C 1S 1.99189 112 2S 0.70980 113 2PX 0.75863 114 2PY 0.73526 115 2PZ 0.57582 116 3S 0.49861 117 3PX 0.18414 118 3PY 0.18786 119 3PZ 0.43654 120 4XX 0.00075 121 4YY -0.00039 122 4ZZ -0.02438 123 4XY 0.01163 124 4XZ 0.00356 125 4YZ 0.00522 126 14 H 1S 0.53845 127 2S 0.37180 128 3PX 0.00679 129 3PY 0.00326 130 3PZ 0.00280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.867950 -0.031279 0.000135 0.369906 0.373515 -0.034902 2 C -0.031279 4.867955 0.369909 0.000135 -0.030350 0.002107 3 H 0.000135 0.369909 0.640457 0.000009 0.004652 -0.000151 4 H 0.369906 0.000135 0.000009 0.640456 -0.054556 -0.001315 5 C 0.373515 -0.030350 0.004652 -0.054556 4.952951 0.375264 6 H -0.034902 0.002107 -0.000151 -0.001315 0.375264 0.633783 7 H -0.034891 0.002000 -0.000151 -0.001229 0.374845 -0.039726 8 C -0.030357 0.373530 -0.054556 0.004652 0.343532 -0.032686 9 H 0.002014 -0.035263 -0.001108 -0.000151 -0.032805 -0.014721 10 H 0.002093 -0.034538 -0.001438 -0.000151 -0.032536 0.004892 11 C -0.036031 0.669907 -0.034081 0.005582 -0.030358 0.001406 12 H 0.006471 -0.048439 -0.008632 -0.000167 -0.000062 0.000013 13 C 0.669922 -0.036040 0.005583 -0.034080 -0.029994 -0.001313 14 H -0.048441 0.006472 -0.000167 -0.008632 0.006363 -0.000174 7 8 9 10 11 12 1 C -0.034891 -0.030357 0.002014 0.002093 -0.036031 0.006471 2 C 0.002000 0.373530 -0.035263 -0.034538 0.669907 -0.048439 3 H -0.000151 -0.054556 -0.001108 -0.001438 -0.034081 -0.008632 4 H -0.001229 0.004652 -0.000151 -0.000151 0.005582 -0.000167 5 C 0.374845 0.343532 -0.032805 -0.032536 -0.030358 -0.000062 6 H -0.039726 -0.032686 -0.014721 0.004892 0.001406 0.000013 7 H 0.633765 -0.032654 0.005029 -0.014509 0.001436 0.000013 8 C -0.032654 4.952925 0.375191 0.374932 -0.029997 0.006363 9 H 0.005029 0.375191 0.633969 -0.039729 -0.001571 -0.000175 10 H -0.014509 0.374932 -0.039729 0.633591 -0.001062 -0.000174 11 C 0.001436 -0.029997 -0.001571 -0.001062 4.784092 0.372063 12 H 0.000013 0.006363 -0.000175 -0.000174 0.372063 0.650880 13 C -0.001313 -0.030348 0.001468 0.001377 0.421614 -0.048045 14 H -0.000175 -0.000063 0.000013 0.000013 -0.048047 -0.007008 13 14 1 C 0.669922 -0.048441 2 C -0.036040 0.006472 3 H 0.005583 -0.000167 4 H -0.034080 -0.008632 5 C -0.029994 0.006363 6 H -0.001313 -0.000174 7 H -0.001313 -0.000175 8 C -0.030348 -0.000063 9 H 0.001468 0.000013 10 H 0.001377 0.000013 11 C 0.421614 -0.048047 12 H -0.048045 -0.007008 13 C 4.784053 0.372063 14 H 0.372063 0.650886 Mulliken charges: 1 1 C -0.076106 2 C -0.076106 3 H 0.079540 4 H 0.079541 5 C -0.220459 6 H 0.107523 7 H 0.107559 8 C -0.220465 9 H 0.107839 10 H 0.107240 11 C -0.074955 12 H 0.076899 13 C -0.074947 14 H 0.076896 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003436 2 C 0.003434 5 C -0.005377 8 C -0.005386 11 C 0.001944 13 C 0.001950 Electronic spatial extent (au): = 516.8014 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5489 Y= 0.0000 Z= -0.0019 Tot= 0.5489 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1558 YY= -34.8278 ZZ= -38.4604 XY= -0.0002 XZ= -0.0018 YZ= 0.0112 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6588 YY= 0.9869 ZZ= -2.6457 XY= -0.0002 XZ= -0.0018 YZ= 0.0112 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6235 YYY= 0.0001 ZZZ= 0.0225 XYY= 0.3616 XXY= 0.0008 XXZ= -0.0061 XZZ= 3.7979 YZZ= -0.0007 YYZ= -0.0726 XYZ= -0.0044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.9205 YYYY= -305.5139 ZZZZ= -53.6858 XXXY= -0.0028 XXXZ= -0.0758 YYYX= 0.0013 YYYZ= 0.1095 ZZZX= 0.0325 ZZZY= -0.0573 XXYY= -107.0338 XXZZ= -64.1847 YYZZ= -66.5972 XXYZ= 0.0971 YYXZ= -0.0021 ZZXY= 0.0002 N-N= 2.177367366217D+02 E-N=-9.753033060144D+02 KE= 2.310897896593D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187730 15.882569 2 O -10.187539 15.889774 3 O -10.180640 15.880225 4 O -10.180634 15.879447 5 O -10.177024 15.878273 6 O -10.176695 15.886482 7 O -0.828621 1.431783 8 O -0.737071 1.481281 9 O -0.736192 1.569865 10 O -0.613391 1.446649 11 O -0.585122 1.402168 12 O -0.497778 0.933023 13 O -0.465483 1.320741 14 O -0.451203 0.874179 15 O -0.421699 1.386565 16 O -0.406508 1.217343 17 O -0.381212 1.210828 18 O -0.359825 1.023856 19 O -0.326992 1.383218 20 O -0.315096 1.355576 21 O -0.302920 1.012461 22 O -0.200049 1.198587 23 V -0.017550 1.252926 24 V 0.088260 0.899572 25 V 0.105897 1.476909 26 V 0.125526 0.913224 27 V 0.128210 0.888917 28 V 0.146170 0.985705 29 V 0.169351 1.306677 30 V 0.171151 1.314674 31 V 0.196247 1.184930 32 V 0.229744 1.067244 33 V 0.237472 1.419522 34 V 0.253109 1.389544 35 V 0.273381 1.693779 36 V 0.345365 1.436258 37 V 0.454701 2.114162 38 V 0.479552 1.511452 39 V 0.520256 1.889246 40 V 0.537789 1.937861 41 V 0.539537 1.792556 42 V 0.582421 2.164502 43 V 0.591740 2.001447 44 V 0.612429 2.086427 45 V 0.632515 1.845627 46 V 0.635298 2.077597 47 V 0.639858 2.388879 48 V 0.661570 2.212721 49 V 0.682972 1.914147 50 V 0.685003 2.488813 51 V 0.706152 2.288468 52 V 0.763618 2.532167 53 V 0.824220 2.388132 54 V 0.832669 2.612475 55 V 0.835936 2.488264 56 V 0.857285 2.525513 57 V 0.861337 2.500738 58 V 0.900150 2.357261 59 V 0.900366 2.459386 60 V 0.916854 2.472015 61 V 0.922329 1.933707 62 V 0.930127 2.485013 63 V 0.969643 2.582217 64 V 1.061041 2.229993 65 V 1.118352 2.213768 66 V 1.184063 2.314772 67 V 1.206204 2.245198 68 V 1.233447 2.318995 69 V 1.314877 2.326150 70 V 1.365652 2.441672 71 V 1.415808 2.492955 72 V 1.421596 2.524558 73 V 1.475001 2.491117 74 V 1.623128 2.731663 75 V 1.668890 2.648018 76 V 1.701787 3.027717 77 V 1.808748 2.933239 78 V 1.819286 3.060204 79 V 1.834804 2.848779 80 V 1.837067 2.838417 81 V 1.847664 3.115173 82 V 1.856678 3.086260 83 V 1.948104 3.299970 84 V 1.957010 3.289419 85 V 2.001089 2.981478 86 V 2.003458 3.143361 87 V 2.034928 3.385753 88 V 2.098006 3.323679 89 V 2.154020 3.182975 90 V 2.193451 3.355385 91 V 2.223733 3.064419 92 V 2.261478 3.476740 93 V 2.283872 3.492553 94 V 2.340753 3.688624 95 V 2.343322 3.253629 96 V 2.386350 3.274023 97 V 2.405054 3.574259 98 V 2.450859 3.401852 99 V 2.465730 3.535300 100 V 2.481985 3.830420 101 V 2.498687 3.639235 102 V 2.536775 3.850837 103 V 2.543804 3.667137 104 V 2.550671 3.786972 105 V 2.581912 3.628678 106 V 2.610122 3.600137 107 V 2.680117 3.818216 108 V 2.715314 4.214702 109 V 2.724612 3.761781 110 V 2.759825 3.702829 111 V 2.798364 4.126719 112 V 2.874402 4.041753 113 V 2.931244 4.191508 114 V 3.000865 4.420104 115 V 3.100255 4.586003 116 V 3.203684 4.894755 117 V 3.248552 4.858380 118 V 3.281185 4.807634 119 V 3.299011 4.936500 120 V 3.348290 4.987341 121 V 3.372146 4.919819 122 V 3.480398 5.353400 123 V 3.499503 5.081469 124 V 3.794428 5.695350 125 V 4.134461 10.071693 126 V 4.232786 10.126159 127 V 4.297140 9.924094 128 V 4.481590 10.035187 129 V 4.547342 10.062797 130 V 4.829399 10.482338 Total kinetic energy from orbitals= 2.310897896593D+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 -0.002418951 0.005155705 0.003509453 2 6 -0.002693850 -0.005152685 0.003324030 3 1 -0.001984880 0.000259740 0.002999009 4 1 -0.002018830 -0.000259527 0.002974980 5 6 0.006439218 0.005858367 -0.008248625 6 1 -0.007708180 -0.000113122 -0.001869399 7 1 0.003747455 0.000044228 0.006301527 8 6 0.006831067 -0.005860058 -0.007959334 9 1 -0.007607483 0.000016581 -0.001936401 10 1 0.003710942 0.000054749 0.006409083 11 6 0.000551961 -0.002958814 -0.001051225 12 1 0.001250974 -0.002650038 -0.001735833 13 6 0.000662130 0.002952704 -0.000966339 14 1 0.001238424 0.002652170 -0.001750926 ------------------------------------------------------------------- Cartesian Forces: Max 0.008248625 RMS 0.004024981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010593713 RMS 0.002890887 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00444 0.01277 0.01466 0.01676 0.02034 Eigenvalues --- 0.02039 0.02379 0.03477 0.03527 0.05370 Eigenvalues --- 0.05658 0.09916 0.09926 0.10064 0.12543 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21969 Eigenvalues --- 0.21994 0.22000 0.27827 0.31361 0.32159 Eigenvalues --- 0.32493 0.32507 0.32597 0.32612 0.34951 Eigenvalues --- 0.34952 0.35078 0.35078 0.35958 0.54234 Eigenvalues --- 0.55984 RFO step: Lambda=-2.43864071D-03 EMin= 4.43926447D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01966547 RMS(Int)= 0.00019158 Iteration 2 RMS(Cart)= 0.00018327 RMS(Int)= 0.00003403 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05754 -0.00031 0.00000 -0.00089 -0.00089 2.05665 R2 2.83402 0.00617 0.00000 0.01887 0.01887 2.85289 R3 2.53441 -0.00280 0.00000 -0.00487 -0.00486 2.52955 R4 2.05754 -0.00031 0.00000 -0.00089 -0.00089 2.05665 R5 2.83399 0.00618 0.00000 0.01890 0.01890 2.85289 R6 2.53442 -0.00280 0.00000 -0.00487 -0.00486 2.52955 R7 2.09926 -0.00740 0.00000 -0.02260 -0.02260 2.07666 R8 2.09765 -0.00683 0.00000 -0.02080 -0.02080 2.07685 R9 2.91595 0.01059 0.00000 0.03709 0.03709 2.95304 R10 2.09951 -0.00733 0.00000 -0.02239 -0.02239 2.07712 R11 2.09739 -0.00690 0.00000 -0.02100 -0.02100 2.07639 R12 2.05549 -0.00070 0.00000 -0.00199 -0.00199 2.05350 R13 2.76252 0.00570 0.00000 0.01548 0.01548 2.77800 R14 2.05549 -0.00070 0.00000 -0.00199 -0.00199 2.05350 A1 2.00397 0.00428 0.00000 0.02596 0.02596 2.02993 A2 2.12594 -0.00311 0.00000 -0.01950 -0.01950 2.10644 A3 2.15328 -0.00117 0.00000 -0.00646 -0.00647 2.14681 A4 2.00402 0.00428 0.00000 0.02595 0.02595 2.02997 A5 2.12594 -0.00311 0.00000 -0.01950 -0.01950 2.10644 A6 2.15323 -0.00117 0.00000 -0.00646 -0.00646 2.14677 A7 1.89176 -0.00058 0.00000 -0.00518 -0.00522 1.88654 A8 1.89339 -0.00062 0.00000 -0.00618 -0.00620 1.88719 A9 2.01862 -0.00085 0.00000 -0.00158 -0.00160 2.01702 A10 1.84198 -0.00168 0.00000 -0.02206 -0.02220 1.81978 A11 1.90358 0.00178 0.00000 0.01655 0.01656 1.92014 A12 1.90637 0.00182 0.00000 0.01605 0.01603 1.92240 A13 2.01865 -0.00085 0.00000 -0.00160 -0.00161 2.01704 A14 1.89035 -0.00055 0.00000 -0.00478 -0.00482 1.88553 A15 1.89482 -0.00065 0.00000 -0.00657 -0.00661 1.88821 A16 1.90385 0.00179 0.00000 0.01707 0.01707 1.92091 A17 1.90610 0.00180 0.00000 0.01550 0.01549 1.92159 A18 1.84192 -0.00168 0.00000 -0.02201 -0.02215 1.81977 A19 2.12926 -0.00443 0.00000 -0.02510 -0.02510 2.10416 A20 2.11122 0.00202 0.00000 0.00804 0.00805 2.11927 A21 2.04268 0.00242 0.00000 0.01708 0.01707 2.05975 A22 2.11122 0.00202 0.00000 0.00804 0.00804 2.11926 A23 2.12930 -0.00444 0.00000 -0.02513 -0.02514 2.10416 A24 2.04266 0.00242 0.00000 0.01710 0.01710 2.05975 D1 0.99548 -0.00135 0.00000 -0.02140 -0.02133 0.97415 D2 -0.99643 0.00123 0.00000 0.01032 0.01029 -0.98614 D3 3.13865 -0.00007 0.00000 -0.00483 -0.00479 3.13385 D4 -2.14693 -0.00139 0.00000 -0.02342 -0.02337 -2.17030 D5 2.14435 0.00120 0.00000 0.00830 0.00825 2.15260 D6 -0.00376 -0.00010 0.00000 -0.00684 -0.00683 -0.01059 D7 3.13399 0.00001 0.00000 0.00138 0.00142 3.13541 D8 -0.00242 0.00001 0.00000 0.00032 0.00035 -0.00207 D9 -0.00673 0.00005 0.00000 0.00351 0.00352 -0.00321 D10 3.14004 0.00005 0.00000 0.00245 0.00245 -3.14069 D11 3.12433 0.00005 0.00000 0.00193 0.00193 3.12626 D12 -1.01643 0.00138 0.00000 0.01948 0.01944 -0.99699 D13 0.97542 -0.00120 0.00000 -0.01217 -0.01211 0.96330 D14 -0.01901 0.00002 0.00000 0.00026 0.00024 -0.01877 D15 2.12341 0.00135 0.00000 0.01781 0.01775 2.14116 D16 -2.16793 -0.00123 0.00000 -0.01385 -0.01381 -2.18173 D17 0.00198 -0.00002 0.00000 -0.00152 -0.00153 0.00046 D18 -3.13416 -0.00008 0.00000 -0.00561 -0.00559 -3.13975 D19 -3.13774 0.00001 0.00000 0.00023 0.00019 -3.13755 D20 0.00930 -0.00005 0.00000 -0.00386 -0.00386 0.00543 D21 0.01555 0.00006 0.00000 0.00482 0.00483 0.02038 D22 -2.11972 -0.00002 0.00000 -0.00118 -0.00118 -2.12089 D23 2.15851 0.00002 0.00000 0.00729 0.00728 2.16579 D24 2.15246 0.00010 0.00000 0.00991 0.00992 2.16238 D25 0.01719 0.00001 0.00000 0.00391 0.00391 0.02110 D26 -1.98777 0.00005 0.00000 0.01239 0.01237 -1.97540 D27 -2.12571 0.00005 0.00000 0.00139 0.00142 -2.12429 D28 2.02221 -0.00003 0.00000 -0.00461 -0.00459 2.01762 D29 0.01725 0.00001 0.00000 0.00386 0.00387 0.02112 D30 0.00437 0.00005 0.00000 0.00216 0.00218 0.00655 D31 3.14103 0.00003 0.00000 0.00305 0.00310 -3.13906 D32 -3.13204 0.00001 0.00000 -0.00161 -0.00165 -3.13369 D33 0.00462 -0.00001 0.00000 -0.00072 -0.00073 0.00389 Item Value Threshold Converged? Maximum Force 0.010594 0.000450 NO RMS Force 0.002891 0.000300 NO Maximum Displacement 0.055454 0.001800 NO RMS Displacement 0.019634 0.001200 NO Predicted change in Energy=-1.234609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.560592 1.432853 0.633272 2 6 0 1.554698 -1.433032 0.630190 3 1 0 1.540508 -2.521245 0.637575 4 1 0 1.552252 2.521100 0.644013 5 6 0 2.360231 0.780754 -0.468768 6 1 0 3.389145 1.163062 -0.415874 7 1 0 1.982313 1.152604 -1.431451 8 6 0 2.369204 -0.781883 -0.461474 9 1 0 3.401002 -1.152623 -0.383328 10 1 0 2.015978 -1.166028 -1.428417 11 6 0 0.881330 -0.734713 1.552540 12 1 0 0.310178 -1.244769 2.323557 13 6 0 0.887453 0.735324 1.556384 14 1 0 0.323559 1.246063 2.332276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.865892 0.000000 3 H 3.954151 1.088331 0.000000 4 H 1.088332 3.954157 5.042363 0.000000 5 C 1.509684 2.599508 3.577589 2.218088 0.000000 6 H 2.125347 3.346513 4.254566 2.518294 1.098919 7 H 2.125904 3.334476 4.239485 2.522952 1.099023 8 C 2.599495 1.509684 2.218114 3.577598 1.562680 9 H 3.332457 2.124779 2.525234 4.239050 2.197374 10 H 3.348450 2.126484 2.516150 4.254988 2.197589 11 C 2.450467 1.338583 2.112670 3.446139 2.927367 12 H 3.404447 2.109920 2.446556 4.306435 4.012797 13 C 1.338581 2.450473 3.446148 2.112670 2.504472 14 H 2.109919 3.404460 4.306459 2.446556 3.494337 6 7 8 9 10 6 H 0.000000 7 H 1.735132 0.000000 8 C 2.196627 2.198359 0.000000 9 H 2.315944 2.902639 1.099164 0.000000 10 H 2.887125 2.318879 1.098779 1.735132 0.000000 11 C 3.710167 3.698423 2.504446 3.204837 3.218628 12 H 4.773067 4.758521 3.494317 4.109612 4.122289 13 C 3.214222 3.209361 2.927329 3.693881 3.714532 14 H 4.117892 4.114103 4.012763 4.753825 4.777581 11 12 13 14 11 C 0.000000 12 H 1.086664 0.000000 13 C 1.470055 2.200584 0.000000 14 H 2.200584 2.490883 1.086664 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 -0.137780 1.432997 0.000560 2 6 0 -0.138915 -1.432892 -0.003925 3 1 0 -0.153313 -2.521110 -0.010206 4 1 0 -0.151323 2.521244 -0.000608 5 6 0 1.223757 0.780829 -0.005870 6 1 0 1.789603 1.163739 0.854840 7 1 0 1.776580 1.152016 -0.880203 8 6 0 1.223109 -0.781799 0.006821 9 1 0 1.770262 -1.151924 0.885338 10 1 0 1.793934 -1.166596 -0.849571 11 6 0 -1.280875 -0.734518 -0.001971 12 1 0 -2.240409 -1.244532 -0.006206 13 6 0 -1.280284 0.735524 0.004167 14 1 0 -2.239410 1.246311 0.007923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9897681 4.9703758 2.5668256 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0831484101 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= 130 RedAO= T EigKep= 9.45D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000047 -0.000128 0.000098 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=37451866. 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) = -233.427887735 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000377742 -0.000210954 -0.000481534 2 6 0.000312201 0.000213285 -0.000525345 3 1 -0.000320614 0.000253431 0.000507848 4 1 -0.000262251 -0.000253287 0.000551747 5 6 0.000529450 -0.000418023 -0.000603535 6 1 0.000096814 -0.000733910 0.000023344 7 1 -0.000248966 -0.000778639 -0.000069063 8 6 0.000595656 0.000418254 -0.000558432 9 1 0.000076678 0.000752716 0.000126186 10 1 -0.000156365 0.000758553 -0.000119355 11 6 -0.000493398 0.001997632 0.000711478 12 1 0.000039395 -0.000483757 -0.000105769 13 6 -0.000614227 -0.001999717 0.000628084 14 1 0.000067886 0.000484415 -0.000085655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001999717 RMS 0.000613138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002133659 RMS 0.000481984 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.17D-03 DEPred=-1.23D-03 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 5.0454D-01 3.4687D-01 Trust test= 9.45D-01 RLast= 1.16D-01 DXMaxT set to 3.47D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00442 0.01278 0.01446 0.01651 0.02015 Eigenvalues --- 0.02033 0.02363 0.03429 0.03486 0.05291 Eigenvalues --- 0.05655 0.09993 0.10118 0.10637 0.12559 Eigenvalues --- 0.14626 0.16000 0.16000 0.16002 0.21923 Eigenvalues --- 0.22000 0.22164 0.29285 0.30935 0.31374 Eigenvalues --- 0.32498 0.32530 0.32603 0.32657 0.34951 Eigenvalues --- 0.34951 0.35078 0.35086 0.37433 0.54291 Eigenvalues --- 0.56246 RFO step: Lambda=-7.88830412D-05 EMin= 4.42246423D-03 Quartic linear search produced a step of -0.03872. Iteration 1 RMS(Cart)= 0.00485182 RMS(Int)= 0.00001226 Iteration 2 RMS(Cart)= 0.00001271 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05665 -0.00025 0.00003 -0.00074 -0.00070 2.05595 R2 2.85289 0.00059 -0.00073 0.00313 0.00240 2.85529 R3 2.52955 0.00051 0.00019 0.00048 0.00067 2.53022 R4 2.05665 -0.00025 0.00003 -0.00074 -0.00070 2.05594 R5 2.85289 0.00059 -0.00073 0.00314 0.00241 2.85530 R6 2.52955 0.00051 0.00019 0.00048 0.00066 2.53022 R7 2.07666 -0.00016 0.00088 -0.00208 -0.00121 2.07545 R8 2.07685 -0.00012 0.00081 -0.00182 -0.00101 2.07584 R9 2.95304 -0.00213 -0.00144 -0.00448 -0.00591 2.94712 R10 2.07712 -0.00017 0.00087 -0.00209 -0.00123 2.07589 R11 2.07639 -0.00011 0.00081 -0.00181 -0.00099 2.07540 R12 2.05350 0.00013 0.00008 0.00022 0.00030 2.05379 R13 2.77800 -0.00178 -0.00060 -0.00368 -0.00428 2.77372 R14 2.05350 0.00013 0.00008 0.00022 0.00030 2.05379 A1 2.02993 0.00032 -0.00101 0.00417 0.00317 2.03310 A2 2.10644 -0.00092 0.00075 -0.00650 -0.00574 2.10070 A3 2.14681 0.00059 0.00025 0.00232 0.00257 2.14938 A4 2.02997 0.00032 -0.00100 0.00416 0.00316 2.03313 A5 2.10644 -0.00092 0.00075 -0.00650 -0.00574 2.10070 A6 2.14677 0.00059 0.00025 0.00233 0.00258 2.14935 A7 1.88654 0.00048 0.00020 0.00380 0.00400 1.89054 A8 1.88719 0.00043 0.00024 0.00248 0.00271 1.88990 A9 2.01702 -0.00023 0.00006 -0.00124 -0.00119 2.01584 A10 1.81978 0.00032 0.00086 0.00291 0.00375 1.82353 A11 1.92014 -0.00047 -0.00064 -0.00342 -0.00406 1.91608 A12 1.92240 -0.00044 -0.00062 -0.00390 -0.00451 1.91788 A13 2.01704 -0.00023 0.00006 -0.00125 -0.00119 2.01585 A14 1.88553 0.00046 0.00019 0.00346 0.00364 1.88917 A15 1.88821 0.00044 0.00026 0.00281 0.00306 1.89127 A16 1.92091 -0.00045 -0.00066 -0.00315 -0.00381 1.91710 A17 1.92159 -0.00046 -0.00060 -0.00415 -0.00475 1.91684 A18 1.81977 0.00032 0.00086 0.00292 0.00376 1.82354 A19 2.10416 -0.00031 0.00097 -0.00388 -0.00290 2.10126 A20 2.11927 -0.00036 -0.00031 -0.00113 -0.00144 2.11783 A21 2.05975 0.00067 -0.00066 0.00501 0.00434 2.06410 A22 2.11926 -0.00036 -0.00031 -0.00112 -0.00144 2.11783 A23 2.10416 -0.00031 0.00097 -0.00388 -0.00291 2.10125 A24 2.05975 0.00067 -0.00066 0.00501 0.00435 2.06411 D1 0.97415 0.00035 0.00083 -0.00335 -0.00252 0.97163 D2 -0.98614 -0.00046 -0.00040 -0.00978 -0.01019 -0.99632 D3 3.13385 -0.00005 0.00019 -0.00572 -0.00554 3.12832 D4 -2.17030 0.00035 0.00090 -0.00454 -0.00363 -2.17393 D5 2.15260 -0.00047 -0.00032 -0.01097 -0.01130 2.14130 D6 -0.01059 -0.00006 0.00026 -0.00691 -0.00665 -0.01725 D7 3.13541 0.00003 -0.00005 0.00187 0.00181 3.13721 D8 -0.00207 0.00001 -0.00001 0.00034 0.00033 -0.00174 D9 -0.00321 0.00004 -0.00014 0.00309 0.00295 -0.00026 D10 -3.14069 0.00002 -0.00010 0.00156 0.00147 -3.13922 D11 3.12626 0.00000 -0.00007 -0.00137 -0.00145 3.12482 D12 -0.99699 -0.00039 -0.00075 -0.00367 -0.00443 -1.00142 D13 0.96330 0.00043 0.00047 0.00277 0.00325 0.96655 D14 -0.01877 0.00000 -0.00001 -0.00226 -0.00227 -0.02104 D15 2.14116 -0.00039 -0.00069 -0.00455 -0.00525 2.13591 D16 -2.18173 0.00043 0.00053 0.00189 0.00242 -2.17931 D17 0.00046 -0.00002 0.00006 -0.00102 -0.00096 -0.00050 D18 -3.13975 -0.00002 0.00022 -0.00274 -0.00252 3.14091 D19 -3.13755 -0.00002 -0.00001 -0.00011 -0.00012 -3.13767 D20 0.00543 -0.00002 0.00015 -0.00183 -0.00169 0.00375 D21 0.02038 0.00002 -0.00019 0.00617 0.00598 0.02636 D22 -2.12089 -0.00006 0.00005 0.00502 0.00506 -2.11583 D23 2.16579 0.00007 -0.00028 0.00564 0.00536 2.17114 D24 2.16238 0.00011 -0.00038 0.00757 0.00718 2.16956 D25 0.02110 0.00003 -0.00015 0.00642 0.00627 0.02736 D26 -1.97540 0.00016 -0.00048 0.00704 0.00656 -1.96885 D27 -2.12429 -0.00002 -0.00005 0.00693 0.00687 -2.11741 D28 2.01762 -0.00010 0.00018 0.00578 0.00596 2.02358 D29 0.02112 0.00003 -0.00015 0.00640 0.00625 0.02737 D30 0.00655 0.00000 -0.00008 0.00160 0.00151 0.00806 D31 -3.13906 0.00002 -0.00012 0.00307 0.00295 -3.13611 D32 -3.13369 0.00000 0.00006 -0.00008 -0.00001 -3.13370 D33 0.00389 0.00002 0.00003 0.00139 0.00142 0.00531 Item Value Threshold Converged? Maximum Force 0.002134 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.015361 0.001800 NO RMS Displacement 0.004852 0.001200 NO Predicted change in Energy=-4.141689D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.562200 1.430259 0.634773 2 6 0 1.554110 -1.430436 0.630077 3 1 0 1.537648 -2.518209 0.641589 4 1 0 1.553833 2.518061 0.651289 5 6 0 2.360171 0.779178 -0.470813 6 1 0 3.389681 1.158717 -0.423056 7 1 0 1.977126 1.144475 -1.433368 8 6 0 2.371551 -0.780305 -0.461763 9 1 0 3.404582 -1.145182 -0.381474 10 1 0 2.020316 -1.161009 -1.430194 11 6 0 0.878560 -0.733571 1.552441 12 1 0 0.307244 -1.247857 2.320743 13 6 0 0.886527 0.734189 1.557648 14 1 0 0.324895 1.249157 2.332604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.860710 0.000000 3 H 3.948550 1.087958 0.000000 4 H 1.087960 3.948554 5.036305 0.000000 5 C 1.510955 2.596938 3.575856 2.221038 0.000000 6 H 2.128949 3.343968 4.252444 2.524356 1.098281 7 H 2.128625 3.326697 4.232475 2.532135 1.098488 8 C 2.596928 1.510958 2.221056 3.575859 1.559551 9 H 3.325662 2.128110 2.533240 4.232165 2.191332 10 H 3.344941 2.129473 2.523339 4.252733 2.190945 11 C 2.447782 1.338934 2.109261 3.441102 2.928676 12 H 3.404367 2.108640 2.438698 4.303859 4.014495 13 C 1.338934 2.447786 3.441107 2.109261 2.507649 14 H 2.108637 3.404378 4.303876 2.438694 3.496052 6 7 8 9 10 6 H 0.000000 7 H 1.736734 0.000000 8 C 2.190409 2.191887 0.000000 9 H 2.304322 2.895970 1.098515 0.000000 10 H 2.875868 2.305891 1.098253 1.736737 0.000000 11 C 3.713364 3.694450 2.507633 3.207841 3.222176 12 H 4.777181 4.754483 3.496042 4.111694 4.124523 13 C 3.220123 3.209971 2.928653 3.692266 3.715434 14 H 4.122470 4.113802 4.014474 4.752215 4.779331 11 12 13 14 11 C 0.000000 12 H 1.086821 0.000000 13 C 1.467791 2.201452 0.000000 14 H 2.201456 2.497104 1.086821 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 -0.138267 1.430378 0.002114 2 6 0 -0.138852 -1.430326 -0.003679 3 1 0 -0.157714 -2.518109 -0.008805 4 1 0 -0.156691 2.518180 0.003808 5 6 0 1.225265 0.779483 -0.007999 6 1 0 1.795887 1.160157 0.849729 7 1 0 1.774518 1.143783 -0.886795 8 6 0 1.224930 -0.779981 0.008442 9 1 0 1.771519 -1.143699 0.889172 10 1 0 1.797851 -1.161652 -0.847273 11 6 0 -1.282248 -0.733627 -0.003349 12 1 0 -2.239594 -1.248059 -0.008666 13 6 0 -1.281944 0.734144 0.004355 14 1 0 -2.239075 1.248979 0.009520 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0067728 4.9591113 2.5684756 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1426600800 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= 130 RedAO= T EigKep= 9.45D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000118 -0.000078 -0.000096 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=37451866. 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) = -233.427933043 A.U. after 8 cycles NFock= 8 Conv=0.79D-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 0.000458097 0.000092418 -0.000560791 2 6 0.000387828 -0.000090256 -0.000611158 3 1 -0.000062494 -0.000035123 0.000075239 4 1 0.000004393 0.000034768 0.000124909 5 6 -0.000136867 0.000225569 0.000205283 6 1 0.000107105 0.000047558 0.000063378 7 1 -0.000282598 0.000010135 -0.000068300 8 6 -0.000105051 -0.000225046 0.000228712 9 1 0.000138748 -0.000038273 0.000210723 10 1 -0.000132777 -0.000020833 -0.000082705 11 6 -0.000191738 0.000778402 0.000317712 12 1 0.000034666 -0.000183217 -0.000087873 13 6 -0.000279785 -0.000779135 0.000253804 14 1 0.000060475 0.000183033 -0.000068933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779135 RMS 0.000271174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370802 RMS 0.000122435 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.53D-05 DEPred=-4.14D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-02 DXNew= 5.8336D-01 1.0221D-01 Trust test= 1.09D+00 RLast= 3.41D-02 DXMaxT set to 3.47D-01 ITU= 1 1 0 Eigenvalues --- 0.00404 0.01257 0.01442 0.01646 0.02009 Eigenvalues --- 0.02034 0.02357 0.03443 0.03498 0.05315 Eigenvalues --- 0.05518 0.09960 0.10092 0.10876 0.12544 Eigenvalues --- 0.13268 0.16000 0.16000 0.16101 0.21929 Eigenvalues --- 0.22000 0.22363 0.29770 0.31369 0.32416 Eigenvalues --- 0.32498 0.32590 0.32603 0.34479 0.34951 Eigenvalues --- 0.35063 0.35078 0.35322 0.36629 0.54280 Eigenvalues --- 0.55823 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.49343911D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10524 -0.10524 Iteration 1 RMS(Cart)= 0.00464924 RMS(Int)= 0.00001211 Iteration 2 RMS(Cart)= 0.00001395 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05595 0.00004 -0.00007 0.00009 0.00002 2.05596 R2 2.85529 -0.00035 0.00025 -0.00101 -0.00076 2.85453 R3 2.53022 0.00036 0.00007 0.00066 0.00074 2.53095 R4 2.05594 0.00004 -0.00007 0.00009 0.00002 2.05596 R5 2.85530 -0.00036 0.00025 -0.00101 -0.00076 2.85454 R6 2.53022 0.00035 0.00007 0.00066 0.00074 2.53095 R7 2.07545 0.00012 -0.00013 0.00022 0.00009 2.07554 R8 2.07584 0.00016 -0.00011 0.00038 0.00027 2.07612 R9 2.94712 0.00019 -0.00062 0.00088 0.00025 2.94738 R10 2.07589 0.00016 -0.00013 0.00036 0.00023 2.07612 R11 2.07540 0.00012 -0.00010 0.00025 0.00014 2.07554 R12 2.05379 0.00001 0.00003 0.00001 0.00004 2.05384 R13 2.77372 -0.00037 -0.00045 -0.00114 -0.00158 2.77214 R14 2.05379 0.00001 0.00003 0.00001 0.00004 2.05384 A1 2.03310 0.00011 0.00033 0.00095 0.00129 2.03439 A2 2.10070 -0.00009 -0.00060 -0.00097 -0.00157 2.09913 A3 2.14938 -0.00001 0.00027 0.00002 0.00028 2.14966 A4 2.03313 0.00011 0.00033 0.00094 0.00127 2.03440 A5 2.10070 -0.00009 -0.00060 -0.00097 -0.00157 2.09913 A6 2.14935 -0.00001 0.00027 0.00003 0.00029 2.14964 A7 1.89054 -0.00004 0.00042 -0.00023 0.00020 1.89074 A8 1.88990 -0.00006 0.00029 -0.00121 -0.00092 1.88898 A9 2.01584 0.00002 -0.00012 -0.00013 -0.00027 2.01557 A10 1.82353 0.00008 0.00039 0.00156 0.00195 1.82548 A11 1.91608 0.00000 -0.00043 0.00013 -0.00029 1.91579 A12 1.91788 0.00001 -0.00047 0.00003 -0.00044 1.91745 A13 2.01585 0.00002 -0.00013 -0.00014 -0.00028 2.01557 A14 1.88917 -0.00005 0.00038 -0.00074 -0.00036 1.88882 A15 1.89127 -0.00005 0.00032 -0.00069 -0.00037 1.89091 A16 1.91710 0.00002 -0.00040 0.00051 0.00012 1.91722 A17 1.91684 -0.00001 -0.00050 -0.00034 -0.00083 1.91601 A18 1.82354 0.00008 0.00040 0.00156 0.00195 1.82549 A19 2.10126 -0.00021 -0.00031 -0.00169 -0.00200 2.09926 A20 2.11783 -0.00001 -0.00015 0.00001 -0.00015 2.11768 A21 2.06410 0.00021 0.00046 0.00168 0.00214 2.06624 A22 2.11783 -0.00001 -0.00015 0.00001 -0.00015 2.11768 A23 2.10125 -0.00021 -0.00031 -0.00169 -0.00200 2.09926 A24 2.06411 0.00021 0.00046 0.00168 0.00214 2.06625 D1 0.97163 -0.00002 -0.00027 -0.00638 -0.00665 0.96499 D2 -0.99632 -0.00006 -0.00107 -0.00749 -0.00856 -1.00489 D3 3.12832 -0.00004 -0.00058 -0.00648 -0.00707 3.12125 D4 -2.17393 -0.00002 -0.00038 -0.00800 -0.00838 -2.18231 D5 2.14130 -0.00006 -0.00119 -0.00911 -0.01030 2.13100 D6 -0.01725 -0.00004 -0.00070 -0.00810 -0.00880 -0.02605 D7 3.13721 0.00002 0.00019 0.00020 0.00039 3.13760 D8 -0.00174 0.00001 0.00003 0.00000 0.00004 -0.00171 D9 -0.00026 0.00002 0.00031 0.00187 0.00218 0.00191 D10 -3.13922 0.00001 0.00015 0.00167 0.00183 -3.13739 D11 3.12482 -0.00002 -0.00015 -0.00433 -0.00448 3.12034 D12 -1.00142 -0.00002 -0.00047 -0.00434 -0.00480 -1.00622 D13 0.96655 0.00002 0.00034 -0.00323 -0.00289 0.96366 D14 -0.02104 -0.00002 -0.00024 -0.00570 -0.00595 -0.02699 D15 2.13591 -0.00002 -0.00055 -0.00571 -0.00627 2.12964 D16 -2.17931 0.00002 0.00025 -0.00461 -0.00435 -2.18367 D17 -0.00050 -0.00001 -0.00010 -0.00077 -0.00087 -0.00137 D18 3.14091 -0.00001 -0.00027 -0.00209 -0.00235 3.13856 D19 -3.13767 -0.00001 -0.00001 0.00066 0.00065 -3.13702 D20 0.00375 -0.00001 -0.00018 -0.00066 -0.00084 0.00291 D21 0.02636 0.00005 0.00063 0.00952 0.01015 0.03651 D22 -2.11583 0.00008 0.00053 0.01020 0.01073 -2.10510 D23 2.17114 -0.00002 0.00056 0.00822 0.00878 2.17993 D24 2.16956 0.00000 0.00076 0.00922 0.00998 2.17954 D25 0.02736 0.00004 0.00066 0.00990 0.01056 0.03793 D26 -1.96885 -0.00007 0.00069 0.00793 0.00862 -1.96023 D27 -2.11741 0.00010 0.00072 0.01119 0.01192 -2.10550 D28 2.02358 0.00014 0.00063 0.01187 0.01250 2.03608 D29 0.02737 0.00004 0.00066 0.00990 0.01056 0.03792 D30 0.00806 0.00001 0.00016 0.00295 0.00311 0.01117 D31 -3.13611 0.00002 0.00031 0.00314 0.00345 -3.13266 D32 -3.13370 0.00001 0.00000 0.00166 0.00165 -3.13205 D33 0.00531 0.00002 0.00015 0.00184 0.00199 0.00730 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.018281 0.001800 NO RMS Displacement 0.004650 0.001200 NO Predicted change in Energy=-5.721223D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.564804 1.429873 0.636024 2 6 0 1.553024 -1.430047 0.628617 3 1 0 1.534877 -2.517796 0.640824 4 1 0 1.558317 2.517643 0.655851 5 6 0 2.358400 0.779218 -0.472409 6 1 0 3.387319 1.161214 -0.430738 7 1 0 1.967452 1.141220 -1.433196 8 6 0 2.373854 -0.780342 -0.460375 9 1 0 3.407470 -1.142489 -0.373859 10 1 0 2.026799 -1.162959 -1.429645 11 6 0 0.876364 -0.733131 1.550694 12 1 0 0.303568 -1.249452 2.316558 13 6 0 0.887691 0.733759 1.558374 14 1 0 0.328502 1.250757 2.333777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859954 0.000000 3 H 3.947786 1.087969 0.000000 4 H 1.087970 3.947788 5.035516 0.000000 5 C 1.510553 2.596487 3.576001 2.221536 0.000000 6 H 2.128784 3.346865 4.256161 2.523058 1.098331 7 H 2.127702 3.321782 4.228129 2.534965 1.098634 8 C 2.596480 1.510556 2.221546 3.575999 1.559684 9 H 3.321495 2.127585 2.535282 4.228029 2.191625 10 H 3.347119 2.128905 2.522779 4.256242 2.190504 11 C 2.447276 1.339323 2.108680 3.439961 2.928580 12 H 3.404952 2.107819 2.435755 4.303876 4.014496 13 C 1.339323 2.447278 3.439964 2.108679 2.507814 14 H 2.107817 3.404958 4.303885 2.435751 3.495357 6 7 8 9 10 6 H 0.000000 7 H 1.738201 0.000000 8 C 2.190350 2.191790 0.000000 9 H 2.304493 2.900202 1.098634 0.000000 10 H 2.872387 2.304945 1.098328 1.738205 0.000000 11 C 3.717460 3.688802 2.507808 3.205928 3.223456 12 H 4.782099 4.748103 3.495355 4.109014 4.124445 13 C 3.222952 3.206461 2.928571 3.688240 3.717977 14 H 4.123945 4.109531 4.014488 4.747522 4.782633 11 12 13 14 11 C 0.000000 12 H 1.086845 0.000000 13 C 1.466954 2.202083 0.000000 14 H 2.202086 2.500393 1.086844 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 -0.138086 1.429983 0.003814 2 6 0 -0.138366 -1.429960 -0.004200 3 1 0 -0.158672 -2.517727 -0.009369 4 1 0 -0.158181 2.517759 0.008091 5 6 0 1.225217 0.779640 -0.011334 6 1 0 1.800580 1.163532 0.841846 7 1 0 1.768097 1.139965 -0.895892 8 6 0 1.225059 -0.779877 0.011444 9 1 0 1.767246 -1.140072 0.896481 10 1 0 1.800946 -1.164097 -0.841231 11 6 0 -1.282262 -0.733334 -0.005206 12 1 0 -2.238465 -1.249912 -0.012478 13 6 0 -1.282118 0.733581 0.005461 14 1 0 -2.238216 1.250354 0.012683 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0083455 4.9593050 2.5691496 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1584527757 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= 130 RedAO= T EigKep= 9.46D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000185 -0.000051 -0.000053 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=37451866. 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) = -233.427942727 A.U. after 7 cycles NFock= 7 Conv=0.87D-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 0.000129198 0.000001025 -0.000068744 2 6 0.000023972 0.000001423 -0.000146172 3 1 -0.000011647 -0.000031026 -0.000064114 4 1 0.000079884 0.000030672 0.000003466 5 6 -0.000128535 0.000140480 0.000154147 6 1 0.000006876 0.000066548 -0.000115739 7 1 -0.000110653 0.000049761 -0.000039484 8 6 -0.000100652 -0.000140567 0.000175511 9 1 0.000070237 -0.000060613 0.000084854 10 1 0.000099899 -0.000056933 -0.000039730 11 6 0.000025701 0.000070421 0.000080847 12 1 -0.000013243 0.000002280 -0.000021881 13 6 -0.000092481 -0.000070869 -0.000006863 14 1 0.000021445 -0.000002604 0.000003903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175511 RMS 0.000079925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214768 RMS 0.000050548 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= -9.68D-06 DEPred=-5.72D-06 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-02 DXNew= 5.8336D-01 1.2152D-01 Trust test= 1.69D+00 RLast= 4.05D-02 DXMaxT set to 3.47D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00068 0.01297 0.01437 0.01645 0.02006 Eigenvalues --- 0.02034 0.02361 0.03441 0.03504 0.05318 Eigenvalues --- 0.06503 0.09954 0.10076 0.11173 0.12542 Eigenvalues --- 0.16000 0.16000 0.16047 0.19115 0.21931 Eigenvalues --- 0.22000 0.22378 0.30138 0.31369 0.32403 Eigenvalues --- 0.32482 0.32573 0.32607 0.34016 0.34951 Eigenvalues --- 0.35045 0.35078 0.35128 0.41068 0.54278 Eigenvalues --- 0.59288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.75199635D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.61407 -1.32706 -0.28701 Iteration 1 RMS(Cart)= 0.02712223 RMS(Int)= 0.00039452 Iteration 2 RMS(Cart)= 0.00046345 RMS(Int)= 0.00011284 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05596 0.00003 -0.00017 0.00017 -0.00001 2.05596 R2 2.85453 -0.00014 -0.00054 -0.00180 -0.00241 2.85213 R3 2.53095 0.00007 0.00138 0.00142 0.00284 2.53379 R4 2.05596 0.00003 -0.00017 0.00017 0.00000 2.05596 R5 2.85454 -0.00014 -0.00053 -0.00181 -0.00237 2.85217 R6 2.53095 0.00007 0.00138 0.00142 0.00287 2.53382 R7 2.07554 0.00003 -0.00019 0.00000 -0.00019 2.07535 R8 2.07612 0.00009 0.00015 0.00075 0.00091 2.07702 R9 2.94738 0.00021 -0.00129 0.00199 0.00059 2.94797 R10 2.07612 0.00009 0.00001 0.00067 0.00068 2.07680 R11 2.07554 0.00002 -0.00006 0.00009 0.00003 2.07557 R12 2.05384 -0.00001 0.00016 0.00001 0.00016 2.05400 R13 2.77214 0.00000 -0.00378 -0.00244 -0.00611 2.76603 R14 2.05384 -0.00001 0.00016 0.00001 0.00016 2.05400 A1 2.03439 -0.00003 0.00299 0.00201 0.00513 2.03952 A2 2.09913 0.00006 -0.00419 -0.00212 -0.00617 2.09296 A3 2.14966 -0.00003 0.00119 0.00007 0.00095 2.15060 A4 2.03440 -0.00003 0.00296 0.00197 0.00503 2.03943 A5 2.09913 0.00006 -0.00419 -0.00212 -0.00620 2.09292 A6 2.14964 -0.00003 0.00121 0.00012 0.00109 2.15073 A7 1.89074 -0.00002 0.00147 0.00101 0.00265 1.89339 A8 1.88898 -0.00002 -0.00070 -0.00235 -0.00293 1.88605 A9 2.01557 0.00001 -0.00078 -0.00067 -0.00194 2.01363 A10 1.82548 -0.00002 0.00423 0.00228 0.00644 1.83193 A11 1.91579 0.00001 -0.00163 -0.00023 -0.00172 1.91407 A12 1.91745 0.00004 -0.00200 0.00026 -0.00162 1.91583 A13 2.01557 0.00001 -0.00079 -0.00069 -0.00192 2.01365 A14 1.88882 -0.00002 0.00047 -0.00124 -0.00065 1.88817 A15 1.89091 -0.00002 0.00028 -0.00011 0.00031 1.89122 A16 1.91722 0.00004 -0.00090 0.00144 0.00067 1.91789 A17 1.91601 0.00001 -0.00271 -0.00138 -0.00398 1.91203 A18 1.82549 -0.00002 0.00423 0.00227 0.00644 1.83193 A19 2.09926 -0.00001 -0.00405 -0.00360 -0.00762 2.09164 A20 2.11768 0.00002 -0.00065 -0.00008 -0.00083 2.11685 A21 2.06624 0.00000 0.00471 0.00367 0.00842 2.07466 A22 2.11768 0.00002 -0.00065 -0.00008 -0.00085 2.11683 A23 2.09926 -0.00001 -0.00405 -0.00359 -0.00759 2.09167 A24 2.06625 -0.00001 0.00471 0.00367 0.00844 2.07469 D1 0.96499 -0.00006 -0.01145 -0.02669 -0.03808 0.92690 D2 -1.00489 -0.00001 -0.01674 -0.02867 -0.04544 -1.05033 D3 3.12125 -0.00005 -0.01299 -0.02667 -0.03964 3.08161 D4 -2.18231 -0.00006 -0.01457 -0.03356 -0.04811 -2.23042 D5 2.13100 -0.00001 -0.01986 -0.03555 -0.05548 2.07553 D6 -0.02605 -0.00005 -0.01611 -0.03354 -0.04967 -0.07572 D7 3.13760 0.00001 0.00115 -0.00129 -0.00012 3.13748 D8 -0.00171 0.00000 0.00015 -0.00079 -0.00061 -0.00231 D9 0.00191 0.00001 0.00436 0.00582 0.01017 0.01208 D10 -3.13739 0.00001 0.00337 0.00632 0.00969 -3.12771 D11 3.12034 -0.00004 -0.00764 -0.02133 -0.02897 3.09137 D12 -1.00622 0.00000 -0.00902 -0.02090 -0.02996 -1.03617 D13 0.96366 -0.00005 -0.00373 -0.01893 -0.02261 0.94105 D14 -0.02699 -0.00004 -0.01025 -0.02775 -0.03803 -0.06501 D15 2.12964 0.00000 -0.01163 -0.02732 -0.03901 2.09062 D16 -2.18367 -0.00005 -0.00633 -0.02535 -0.03167 -2.21534 D17 -0.00137 0.00000 -0.00167 -0.00268 -0.00436 -0.00572 D18 3.13856 0.00000 -0.00452 -0.00694 -0.01143 3.12713 D19 -3.13702 0.00000 0.00101 0.00395 0.00493 -3.13209 D20 0.00291 0.00001 -0.00184 -0.00030 -0.00214 0.00077 D21 0.03651 0.00006 0.01809 0.04221 0.06027 0.09677 D22 -2.10510 0.00006 0.01877 0.04321 0.06200 -2.04311 D23 2.17993 0.00005 0.01572 0.04045 0.05612 2.23604 D24 2.17954 0.00006 0.01817 0.04288 0.06099 2.24053 D25 0.03793 0.00005 0.01885 0.04388 0.06272 0.10065 D26 -1.96023 0.00005 0.01579 0.04112 0.05684 -1.90339 D27 -2.10550 0.00006 0.02121 0.04563 0.06686 -2.03864 D28 2.03608 0.00005 0.02189 0.04664 0.06859 2.10467 D29 0.03792 0.00005 0.01883 0.04387 0.06271 0.10063 D30 0.01117 0.00001 0.00545 0.01298 0.01847 0.02964 D31 -3.13266 0.00002 0.00641 0.01247 0.01892 -3.11374 D32 -3.13205 0.00002 0.00266 0.00879 0.01145 -3.12060 D33 0.00730 0.00002 0.00362 0.00829 0.01190 0.01920 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.100338 0.001800 NO RMS Displacement 0.027137 0.001200 NO Predicted change in Energy=-2.704087D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.578735 1.428022 0.643714 2 6 0 1.545089 -1.428219 0.620257 3 1 0 1.516948 -2.515754 0.632548 4 1 0 1.583635 2.515400 0.679168 5 6 0 2.347218 0.779067 -0.481549 6 1 0 3.371553 1.175078 -0.477373 7 1 0 1.914355 1.121814 -1.431919 8 6 0 2.386966 -0.780140 -0.451765 9 1 0 3.423138 -1.125426 -0.329642 10 1 0 2.069639 -1.174594 -1.426481 11 6 0 0.864194 -0.731213 1.541354 12 1 0 0.281613 -1.255265 2.294604 13 6 0 0.895414 0.732001 1.563734 14 1 0 0.349944 1.256696 2.343846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.856536 0.000000 3 H 3.944276 1.087968 0.000000 4 H 1.087967 3.944247 5.031812 0.000000 5 C 1.509281 2.594128 3.575808 2.223775 0.000000 6 H 2.129557 3.364211 4.277116 2.516088 1.098228 7 H 2.124772 3.294002 4.201410 2.551107 1.099113 8 C 2.594088 1.509302 2.223740 3.575603 1.559998 9 H 3.296869 2.126278 2.548015 4.202033 2.192663 10 H 3.361593 2.128054 2.518685 4.276215 2.187861 11 C 2.445122 1.340841 2.106324 3.435324 2.927873 12 H 3.407051 2.104691 2.424317 4.303814 4.014008 13 C 1.340824 2.445154 3.435305 2.106328 2.508612 14 H 2.104692 3.407037 4.303698 2.424352 3.492863 6 7 8 9 10 6 H 0.000000 7 H 1.742820 0.000000 8 C 2.189280 2.191231 0.000000 9 H 2.305819 2.922589 1.098994 0.000000 10 H 2.848991 2.301659 1.098345 1.742823 0.000000 11 C 3.741130 3.657444 2.508735 3.194405 3.233841 12 H 4.810214 4.712040 3.492964 4.095449 4.129167 13 C 3.239398 3.188123 2.928060 3.663918 3.735679 14 H 4.134738 4.089251 4.014175 4.718746 4.804570 11 12 13 14 11 C 0.000000 12 H 1.086931 0.000000 13 C 1.463718 2.204575 0.000000 14 H 2.204592 2.513373 1.086930 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 -0.138290 1.428073 0.012765 2 6 0 -0.135486 -1.428384 -0.008356 3 1 0 -0.160597 -2.516034 -0.016165 4 1 0 -0.165406 2.515562 0.030160 5 6 0 1.224373 0.780637 -0.030886 6 1 0 1.827699 1.183213 0.793756 7 1 0 1.732689 1.117715 -0.945240 8 6 0 1.226055 -0.778185 0.029631 9 1 0 1.742411 -1.116453 0.938884 10 1 0 1.823464 -1.177624 -0.800979 11 6 0 -1.281866 -0.732958 -0.015530 12 1 0 -2.233141 -1.258441 -0.034529 13 6 0 -1.283359 0.730487 0.012694 14 1 0 -2.235684 1.254044 0.032206 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0160890 4.9587657 2.5724143 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.2257457700 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= 130 RedAO= T EigKep= 9.53D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001111 -0.000209 -0.000546 Ang= 0.14 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=37451866. 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) = -233.427989254 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 -0.000945271 -0.000228111 0.001650191 2 6 -0.001276885 0.000273716 0.001412497 3 1 0.000158533 -0.000046726 -0.000622529 4 1 0.000384622 0.000048063 -0.000446655 5 6 -0.000185007 -0.000345963 0.000061127 6 1 -0.000302214 0.000192154 -0.000681881 7 1 0.000303544 0.000262644 0.000005196 8 6 -0.000164706 0.000325813 0.000053540 9 1 -0.000052691 -0.000208639 -0.000175730 10 1 0.000870315 -0.000255761 0.000095234 11 6 0.000895462 -0.002616663 -0.000840091 12 1 -0.000204348 0.000711068 0.000233834 13 6 0.000651302 0.002604408 -0.001032912 14 1 -0.000132654 -0.000716005 0.000288180 ------------------------------------------------------------------- Cartesian Forces: Max 0.002616663 RMS 0.000815549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001495273 RMS 0.000378370 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= -4.65D-05 DEPred=-2.70D-05 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 5.8336D-01 7.0812D-01 Trust test= 1.72D+00 RLast= 2.36D-01 DXMaxT set to 5.83D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00000 0.01358 0.01434 0.01640 0.01996 Eigenvalues --- 0.02037 0.02365 0.03466 0.03528 0.05331 Eigenvalues --- 0.06845 0.09921 0.10045 0.11119 0.12517 Eigenvalues --- 0.15990 0.15998 0.16000 0.21915 0.21999 Eigenvalues --- 0.22232 0.25697 0.29751 0.31362 0.32397 Eigenvalues --- 0.32476 0.32573 0.32605 0.34583 0.34951 Eigenvalues --- 0.35065 0.35078 0.35265 0.49189 0.54267 Eigenvalues --- 38.11165 Eigenvalue 1 is 3.24D-06 Eigenvector: D28 D27 D29 D25 D22 1 -0.29135 -0.28345 -0.26580 -0.26577 -0.26302 D24 D21 D26 D23 D5 1 -0.25786 -0.25512 -0.24022 -0.23747 0.23519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.79671715D-06. DidBck=T Rises=F RFO-DIIS coefs: -1.49751 7.92299 -5.31232 -0.11316 Iteration 1 RMS(Cart)= 0.04100636 RMS(Int)= 0.00086613 Iteration 2 RMS(Cart)= 0.00104687 RMS(Int)= 0.00019355 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00019355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05596 0.00004 0.00004 0.00005 0.00009 2.05605 R2 2.85213 0.00046 0.00216 -0.00021 0.00185 2.85397 R3 2.53379 -0.00098 -0.00302 0.00043 -0.00251 2.53128 R4 2.05596 0.00004 0.00003 0.00005 0.00008 2.05604 R5 2.85217 0.00044 0.00207 -0.00014 0.00188 2.85405 R6 2.53382 -0.00098 -0.00310 0.00047 -0.00252 2.53131 R7 2.07535 -0.00022 0.00086 -0.00026 0.00061 2.07596 R8 2.07702 -0.00004 -0.00089 -0.00013 -0.00101 2.07601 R9 2.94797 0.00033 -0.00079 0.00148 0.00051 2.94848 R10 2.07680 0.00000 -0.00061 -0.00019 -0.00080 2.07600 R11 2.07557 -0.00024 0.00058 -0.00022 0.00036 2.07593 R12 2.05400 -0.00007 -0.00013 -0.00003 -0.00016 2.05384 R13 2.76603 0.00150 0.00620 -0.00068 0.00570 2.77173 R14 2.05400 -0.00007 -0.00013 -0.00002 -0.00015 2.05385 A1 2.03952 -0.00049 -0.00547 -0.00017 -0.00541 2.03411 A2 2.09296 0.00071 0.00622 -0.00037 0.00607 2.09903 A3 2.15060 -0.00022 -0.00056 0.00053 -0.00055 2.15005 A4 2.03943 -0.00051 -0.00530 -0.00008 -0.00520 2.03423 A5 2.09292 0.00071 0.00631 -0.00037 0.00611 2.09904 A6 2.15073 -0.00020 -0.00084 0.00045 -0.00082 2.14992 A7 1.89339 -0.00002 -0.00509 0.00103 -0.00378 1.88962 A8 1.88605 0.00002 0.00265 0.00032 0.00321 1.88925 A9 2.01363 0.00008 0.00323 -0.00055 0.00185 2.01547 A10 1.83193 -0.00034 -0.00507 -0.00138 -0.00656 1.82537 A11 1.91407 0.00008 0.00227 0.00041 0.00291 1.91698 A12 1.91583 0.00015 0.00116 0.00009 0.00147 1.91729 A13 2.01365 0.00005 0.00315 -0.00041 0.00197 2.01562 A14 1.88817 -0.00002 0.00010 0.00075 0.00108 1.88925 A15 1.89122 0.00003 -0.00243 0.00057 -0.00162 1.88959 A16 1.91789 0.00016 -0.00147 0.00048 -0.00077 1.91713 A17 1.91203 0.00009 0.00487 -0.00016 0.00491 1.91694 A18 1.83193 -0.00035 -0.00507 -0.00132 -0.00649 1.82545 A19 2.09164 0.00072 0.00787 -0.00086 0.00708 2.09872 A20 2.11685 0.00014 0.00111 -0.00013 0.00081 2.11766 A21 2.07466 -0.00086 -0.00890 0.00098 -0.00786 2.06680 A22 2.11683 0.00014 0.00117 -0.00015 0.00081 2.11763 A23 2.09167 0.00073 0.00779 -0.00087 0.00703 2.09870 A24 2.07469 -0.00087 -0.00896 0.00102 -0.00783 2.06685 D1 0.92690 -0.00023 0.05877 -0.00367 0.05519 0.98209 D2 -1.05033 0.00017 0.06588 -0.00273 0.06311 -0.98722 D3 3.08161 -0.00009 0.06004 -0.00271 0.05736 3.13897 D4 -2.23042 -0.00022 0.07429 -0.00420 0.07013 -2.16030 D5 2.07553 0.00018 0.08141 -0.00326 0.07805 2.15357 D6 -0.07572 -0.00008 0.07557 -0.00324 0.07230 -0.00342 D7 3.13748 -0.00002 0.00262 0.00082 0.00348 3.14095 D8 -0.00231 -0.00002 0.00175 0.00021 0.00199 -0.00032 D9 0.01208 -0.00001 -0.01324 0.00136 -0.01190 0.00018 D10 -3.12771 -0.00001 -0.01411 0.00075 -0.01338 -3.14109 D11 3.09137 -0.00015 0.04788 -0.00062 0.04728 3.13865 D12 -1.03617 0.00008 0.04826 0.00032 0.04853 -0.98765 D13 0.94105 -0.00033 0.04118 -0.00056 0.04070 0.98175 D14 -0.06501 -0.00016 0.06246 -0.00104 0.06138 -0.00363 D15 2.09062 0.00007 0.06283 -0.00010 0.06263 2.15325 D16 -2.21534 -0.00033 0.05575 -0.00099 0.05480 -2.16054 D17 -0.00572 0.00002 0.00606 -0.00047 0.00560 -0.00013 D18 3.12713 0.00004 0.01550 -0.00140 0.01415 3.14128 D19 -3.13209 0.00004 -0.00883 -0.00004 -0.00891 -3.14100 D20 0.00077 0.00006 0.00061 -0.00097 -0.00036 0.00041 D21 0.09677 0.00017 -0.09479 0.00291 -0.09190 0.00487 D22 -2.04311 0.00004 -0.09606 0.00183 -0.09418 -2.13729 D23 2.23604 0.00032 -0.09189 0.00324 -0.08872 2.14733 D24 2.24053 0.00026 -0.09737 0.00420 -0.09325 2.14728 D25 0.10065 0.00013 -0.09864 0.00312 -0.09552 0.00513 D26 -1.90339 0.00040 -0.09447 0.00453 -0.09006 -1.99345 D27 -2.03864 -0.00002 -0.10154 0.00282 -0.09867 -2.13731 D28 2.10467 -0.00015 -0.10281 0.00174 -0.10095 2.00372 D29 0.10063 0.00013 -0.09864 0.00315 -0.09548 0.00515 D30 0.02964 0.00004 -0.02908 0.00092 -0.02811 0.00153 D31 -3.11374 0.00004 -0.02821 0.00153 -0.02664 -3.14038 D32 -3.12060 0.00006 -0.01962 0.00000 -0.01964 -3.14025 D33 0.01920 0.00007 -0.01875 0.00060 -0.01817 0.00103 Item Value Threshold Converged? Maximum Force 0.001495 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.147028 0.001800 NO RMS Displacement 0.040982 0.001200 NO Predicted change in Energy=-3.845423D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559199 1.429773 0.631803 2 6 0 1.558947 -1.430047 0.632899 3 1 0 1.546546 -2.517862 0.649418 4 1 0 1.547374 2.517604 0.647752 5 6 0 2.364820 0.779584 -0.467790 6 1 0 3.395706 1.154269 -0.406992 7 1 0 1.992159 1.150295 -1.432450 8 6 0 2.367582 -0.780678 -0.465020 9 1 0 3.399424 -1.151642 -0.397615 10 1 0 2.001177 -1.155743 -1.430347 11 6 0 0.881381 -0.733073 1.554538 12 1 0 0.314818 -1.249977 2.324637 13 6 0 0.882231 0.733661 1.554510 14 1 0 0.317077 1.251303 2.325153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859819 0.000000 3 H 3.947694 1.088011 0.000000 4 H 1.088013 3.947696 5.035466 0.000000 5 C 1.510258 2.596809 3.576433 2.221119 0.000000 6 H 2.127853 3.336727 4.244990 2.527351 1.098550 7 H 2.127605 3.333392 4.241240 2.528756 1.098577 8 C 2.596651 1.510297 2.221233 3.576265 1.560267 9 H 3.333142 2.127634 2.529029 4.241020 2.192022 10 H 3.336570 2.127862 2.527346 4.244751 2.191858 11 C 2.447198 1.339509 2.108828 3.439870 2.928913 12 H 3.405177 2.107667 2.435374 4.304161 4.014882 13 C 1.339494 2.447231 3.439899 2.108809 2.507963 14 H 2.107641 3.405231 4.304217 2.435328 3.495182 6 7 8 9 10 6 H 0.000000 7 H 1.738253 0.000000 8 C 2.191901 2.192150 0.000000 9 H 2.305933 2.889670 1.098570 0.000000 10 H 2.885848 2.306056 1.098536 1.738289 0.000000 11 C 3.705603 3.701756 2.507922 3.213509 3.215919 12 H 4.768026 4.763453 3.495178 4.115231 4.117353 13 C 3.215892 3.213635 2.928821 3.701543 3.705571 14 H 4.117279 4.115298 4.014795 4.763241 4.768002 11 12 13 14 11 C 0.000000 12 H 1.086847 0.000000 13 C 1.466734 2.202243 0.000000 14 H 2.202279 2.501281 1.086850 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 -0.136163 1.430060 0.000493 2 6 0 -0.140152 -1.429756 -0.000572 3 1 0 -0.161930 -2.517549 -0.001361 4 1 0 -0.154892 2.517912 0.000978 5 6 0 1.226297 0.778463 -0.001506 6 1 0 1.787953 1.152111 0.865525 7 1 0 1.783535 1.149059 -0.872720 8 6 0 1.224086 -0.781799 0.001536 9 1 0 1.780212 -1.153798 0.872855 10 1 0 1.784796 -1.156986 -0.865425 11 6 0 -1.283333 -0.731600 -0.000689 12 1 0 -2.239925 -1.247515 -0.001695 13 6 0 -1.281291 0.735132 0.000753 14 1 0 -2.236417 1.253761 0.001751 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0077138 4.9592684 2.5688261 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1501578609 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= 130 RedAO= T EigKep= 9.45D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001689 0.000195 0.001189 Ang= -0.24 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=37451866. 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) = -233.427928790 A.U. after 10 cycles NFock= 10 Conv=0.29D-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 -0.000067501 -0.000005998 0.000117371 2 6 -0.000099335 0.000059750 0.000105435 3 1 0.000019041 -0.000004738 -0.000031987 4 1 0.000026232 0.000007600 -0.000015365 5 6 -0.000057988 -0.000051441 0.000082189 6 1 0.000011510 -0.000023135 -0.000051858 7 1 0.000019766 -0.000033726 -0.000041331 8 6 -0.000048191 0.000037067 0.000063663 9 1 0.000031990 0.000018385 -0.000035926 10 1 0.000050072 0.000014990 -0.000034046 11 6 0.000073288 -0.000174667 -0.000080865 12 1 -0.000009275 0.000049177 0.000008467 13 6 0.000057654 0.000161421 -0.000094831 14 1 -0.000007264 -0.000054685 0.000009084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174667 RMS 0.000062765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107284 RMS 0.000032385 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= 6.05D-05 DEPred=-3.85D-03 R=-1.57D-02 Trust test=-1.57D-02 RLast= 3.56D-01 DXMaxT set to 2.92D-01 ITU= -1 1 1 1 1 0 DSYEVD-2 returned Info= 73 IAlg= 4 N= 36 NDim= 36 NE2= 7413185 trying DSYEV. Eigenvalues --- -0.05269 0.00001 0.01431 0.01553 0.01651 Eigenvalues --- 0.02005 0.02034 0.02398 0.03438 0.03514 Eigenvalues --- 0.05315 0.07695 0.09956 0.10077 0.11272 Eigenvalues --- 0.12542 0.15914 0.16000 0.16000 0.21934 Eigenvalues --- 0.22000 0.22459 0.27994 0.29560 0.31369 Eigenvalues --- 0.32413 0.32473 0.32576 0.32604 0.34862 Eigenvalues --- 0.34951 0.35078 0.35079 0.35693 0.52027 Eigenvalues --- 0.54279 Eigenvalue 2 is 1.01D-05 Eigenvector: D28 D27 D22 D25 D29 1 0.30383 0.29264 0.26096 0.26035 0.26015 D5 D21 D24 D6 D23 1 -0.25621 0.24977 0.24916 -0.21926 0.21729 Use linear search instead of GDIIS. RFO step: Lambda=-5.26865757D-02 EMin=-5.26859885D-02 I= 1 Eig= -5.27D-02 Dot1= 1.05D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.05D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.74D-06. Skip linear search -- no minimum in search direction. Maximum step size ( 0.292) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.07061774 RMS(Int)= 0.00640042 Iteration 2 RMS(Cart)= 0.00624754 RMS(Int)= 0.00052506 Iteration 3 RMS(Cart)= 0.00001941 RMS(Int)= 0.00052460 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00052460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05605 0.00001 0.00000 -0.00264 -0.00264 2.05340 R2 2.85397 0.00002 0.00000 0.07912 0.07921 2.93318 R3 2.53128 -0.00009 0.00000 -0.07735 -0.07731 2.45397 R4 2.05604 0.00000 0.00000 -0.00255 -0.00255 2.05349 R5 2.85405 0.00000 0.00000 0.07792 0.07787 2.93192 R6 2.53131 -0.00011 0.00000 -0.07779 -0.07788 2.45342 R7 2.07596 0.00000 0.00000 -0.02329 -0.02329 2.05267 R8 2.07601 0.00002 0.00000 -0.01771 -0.01771 2.05830 R9 2.94848 -0.00008 0.00000 -0.02756 -0.02751 2.92097 R10 2.07600 0.00002 0.00000 -0.01317 -0.01317 2.06283 R11 2.07593 0.00001 0.00000 -0.02707 -0.02707 2.04886 R12 2.05384 -0.00001 0.00000 -0.00470 -0.00470 2.04914 R13 2.77173 0.00008 0.00000 0.15411 0.15406 2.92579 R14 2.05385 -0.00002 0.00000 -0.00473 -0.00473 2.04912 A1 2.03411 0.00000 0.00000 -0.09784 -0.09797 1.93614 A2 2.09903 0.00005 0.00000 0.12876 0.12863 2.22765 A3 2.15005 -0.00005 0.00000 -0.03091 -0.03066 2.11939 A4 2.03423 -0.00003 0.00000 -0.09891 -0.09891 1.93532 A5 2.09904 0.00005 0.00000 0.12814 0.12813 2.22717 A6 2.14992 -0.00002 0.00000 -0.02924 -0.02924 2.12067 A7 1.88962 0.00002 0.00000 0.00972 0.00941 1.89903 A8 1.88925 0.00003 0.00000 0.03154 0.03024 1.91949 A9 2.01547 0.00004 0.00000 0.01820 0.01732 2.03280 A10 1.82537 0.00000 0.00000 -0.11091 -0.11040 1.71496 A11 1.91698 -0.00004 0.00000 0.00866 0.00872 1.92570 A12 1.91729 -0.00004 0.00000 0.02936 0.02779 1.94508 A13 2.01562 0.00001 0.00000 0.01617 0.01521 2.03083 A14 1.88925 0.00003 0.00000 0.01145 0.01121 1.90046 A15 1.88959 0.00003 0.00000 0.03073 0.02966 1.91926 A16 1.91713 -0.00003 0.00000 0.01750 0.01741 1.93453 A17 1.91694 -0.00003 0.00000 0.02277 0.02159 1.93853 A18 1.82545 -0.00001 0.00000 -0.11201 -0.11156 1.71388 A19 2.09872 0.00004 0.00000 0.16674 0.16670 2.26542 A20 2.11766 0.00001 0.00000 0.01274 0.01272 2.13039 A21 2.06680 -0.00006 0.00000 -0.17948 -0.17949 1.88731 A22 2.11763 0.00002 0.00000 0.01287 0.01302 2.13065 A23 2.09870 0.00005 0.00000 0.16731 0.16721 2.26591 A24 2.06685 -0.00006 0.00000 -0.18018 -0.18027 1.88658 D1 0.98209 0.00000 0.00000 -0.03382 -0.03388 0.94821 D2 -0.98722 -0.00002 0.00000 0.07482 0.07532 -0.91190 D3 3.13897 -0.00001 0.00000 -0.00175 -0.00164 3.13733 D4 -2.16030 0.00000 0.00000 -0.03297 -0.03288 -2.19317 D5 2.15357 -0.00002 0.00000 0.07567 0.07633 2.22990 D6 -0.00342 -0.00001 0.00000 -0.00090 -0.00063 -0.00405 D7 3.14095 0.00000 0.00000 -0.02576 -0.02571 3.11524 D8 -0.00032 0.00000 0.00000 -0.01589 -0.01547 -0.01579 D9 0.00018 0.00000 0.00000 -0.02654 -0.02678 -0.02660 D10 -3.14109 0.00000 0.00000 -0.01667 -0.01654 3.12555 D11 3.13865 0.00000 0.00000 -0.05158 -0.05217 3.08648 D12 -0.98765 -0.00001 0.00000 -0.00796 -0.00822 -0.99587 D13 0.98175 0.00000 0.00000 -0.11742 -0.11818 0.86356 D14 -0.00363 -0.00001 0.00000 -0.05881 -0.05872 -0.06235 D15 2.15325 -0.00001 0.00000 -0.01519 -0.01477 2.13848 D16 -2.16054 0.00000 0.00000 -0.12465 -0.12473 -2.28527 D17 -0.00013 0.00000 0.00000 0.01353 0.01243 0.01230 D18 3.14128 0.00000 0.00000 0.02709 0.02682 -3.11508 D19 -3.14100 0.00000 0.00000 0.02110 0.02025 -3.12076 D20 0.00041 0.00000 0.00000 0.03467 0.03464 0.03505 D21 0.00487 0.00001 0.00000 0.04051 0.04091 0.04578 D22 -2.13729 -0.00001 0.00000 -0.00059 -0.00057 -2.13786 D23 2.14733 0.00003 0.00000 0.11146 0.11183 2.25916 D24 2.14728 0.00003 0.00000 0.07374 0.07410 2.22138 D25 0.00513 0.00001 0.00000 0.03264 0.03261 0.03774 D26 -1.99345 0.00005 0.00000 0.14469 0.14501 -1.84843 D27 -2.13731 -0.00002 0.00000 -0.03826 -0.03831 -2.17562 D28 2.00372 -0.00004 0.00000 -0.07936 -0.07980 1.92392 D29 0.00515 0.00000 0.00000 0.03269 0.03260 0.03775 D30 0.00153 0.00000 0.00000 0.01048 0.01025 0.01177 D31 -3.14038 0.00000 0.00000 0.00085 0.00203 -3.13835 D32 -3.14025 0.00000 0.00000 0.02383 0.02192 -3.11833 D33 0.00103 0.00000 0.00000 0.01420 0.01370 0.01473 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.264436 0.001800 NO RMS Displacement 0.070165 0.001200 NO Predicted change in Energy=-9.562520D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529240 1.464137 0.661800 2 6 0 1.516682 -1.462928 0.653299 3 1 0 1.550258 -2.543991 0.548378 4 1 0 1.579001 2.545558 0.568079 5 6 0 2.341727 0.771883 -0.465093 6 1 0 3.355073 1.162968 -0.457035 7 1 0 2.033282 1.156479 -1.436336 8 6 0 2.362298 -0.773617 -0.449856 9 1 0 3.386312 -1.147867 -0.395754 10 1 0 2.101612 -1.176500 -1.422089 11 6 0 0.886526 -0.773649 1.555169 12 1 0 0.278937 -1.110915 2.387589 13 6 0 0.898766 0.774540 1.563618 14 1 0 0.308729 1.111369 2.408727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.927105 0.000000 3 H 4.009787 1.086661 0.000000 4 H 1.086615 4.009877 5.089668 0.000000 5 C 1.552173 2.631707 3.556482 2.189777 0.000000 6 H 2.162443 3.392323 4.243790 2.473226 1.086224 7 H 2.179653 3.390390 4.226804 2.480644 1.089204 8 C 2.633877 1.551505 2.188630 3.559027 1.545712 9 H 3.374864 2.166862 2.492317 4.223357 2.186643 10 H 3.412209 2.175182 2.461049 4.252953 2.183962 11 C 2.493767 1.298296 2.142027 3.531431 2.930484 12 H 3.342529 2.159558 2.655684 4.286092 3.992221 13 C 1.298583 2.493344 3.530977 2.142504 2.489541 14 H 2.160056 3.341809 4.285317 2.656779 3.536548 6 7 8 9 10 6 H 0.000000 7 H 1.645054 0.000000 8 C 2.176239 2.192411 0.000000 9 H 2.311859 2.867667 1.091603 0.000000 10 H 2.824111 2.334023 1.084209 1.644579 0.000000 11 C 3.727355 3.740260 2.489584 3.192972 3.240801 12 H 4.767079 4.779247 3.536277 4.171827 4.223753 13 C 3.204272 3.229974 2.931347 3.704413 3.764020 14 H 4.182758 4.214335 3.992720 4.737170 4.808734 11 12 13 14 11 C 0.000000 12 H 1.084360 0.000000 13 C 1.548260 2.148966 0.000000 14 H 2.148418 2.222585 1.084345 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 -0.227206 1.456023 -0.008031 2 6 0 -0.107198 -1.468603 -0.018344 3 1 0 0.041854 -2.544497 -0.051018 4 1 0 -0.166739 2.540827 -0.024607 5 6 0 1.189361 0.821542 -0.011359 6 1 0 1.761470 1.237898 0.812790 7 1 0 1.777867 1.229354 -0.832160 8 6 0 1.252740 -0.722613 0.016797 9 1 0 1.825386 -1.072160 0.877895 10 1 0 1.902496 -1.100360 -0.764633 11 6 0 -1.234677 -0.825163 0.000353 12 1 0 -2.250491 -1.204575 -0.001787 13 6 0 -1.298063 0.721750 0.012660 14 1 0 -2.341587 1.015898 0.031063 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9685925 4.8668555 2.5260782 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 216.1927485994 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= 130 RedAO= T EigKep= 8.87D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999776 0.000447 0.001224 -0.021102 Ang= 2.42 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=37451866. 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) = -233.410042201 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0098 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 0.034508875 0.012651969 -0.049916218 2 6 0.035367934 -0.013519790 -0.049616450 3 1 -0.005626702 -0.001905133 0.008696787 4 1 -0.005510127 0.001873927 0.008656211 5 6 -0.005719921 0.005472500 0.008886699 6 1 0.009707878 0.000750702 0.009655953 7 1 -0.012938604 -0.000797554 -0.004342418 8 6 -0.004041400 -0.005136499 0.010575257 9 1 0.006396618 0.001268183 0.010383086 10 1 -0.013209082 -0.000994906 -0.007610215 11 6 -0.021174274 0.063060719 0.030575044 12 1 0.001576633 -0.015813771 -0.003293963 13 6 -0.021114320 -0.062826397 0.030486017 14 1 0.001776492 0.015916051 -0.003135791 ------------------------------------------------------------------- Cartesian Forces: Max 0.063060719 RMS 0.021943943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038947032 RMS 0.009622702 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 ITU= 0 -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 -0.96067. Iteration 1 RMS(Cart)= 0.07229809 RMS(Int)= 0.00662963 Iteration 2 RMS(Cart)= 0.00653620 RMS(Int)= 0.00003594 Iteration 3 RMS(Cart)= 0.00002221 RMS(Int)= 0.00002549 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05340 0.00087 0.00245 0.00000 0.00245 2.05586 R2 2.93318 -0.01734 -0.07787 0.00000 -0.07786 2.85532 R3 2.45397 0.03862 0.07668 0.00000 0.07669 2.53065 R4 2.05349 0.00088 0.00237 0.00000 0.00237 2.05586 R5 2.93192 -0.01708 -0.07661 0.00000 -0.07662 2.85530 R6 2.45342 0.03895 0.07724 0.00000 0.07723 2.53066 R7 2.05267 0.00940 0.02179 0.00000 0.02179 2.07446 R8 2.05830 0.00725 0.01799 0.00000 0.01799 2.07629 R9 2.92097 0.00060 0.02593 0.00000 0.02593 2.94691 R10 2.06283 0.00608 0.01342 0.00000 0.01342 2.07625 R11 2.04886 0.01037 0.02566 0.00000 0.02566 2.07452 R12 2.04914 0.00151 0.00467 0.00000 0.00467 2.05381 R13 2.92579 -0.02757 -0.15348 0.00000 -0.15348 2.77231 R14 2.04912 0.00153 0.00469 0.00000 0.00469 2.05381 A1 1.93614 0.00958 0.09931 0.00000 0.09931 2.03545 A2 2.22765 -0.01173 -0.12940 0.00000 -0.12940 2.09825 A3 2.11939 0.00216 0.02998 0.00000 0.02999 2.14938 A4 1.93532 0.00989 0.10002 0.00000 0.10002 2.03534 A5 2.22717 -0.01162 -0.12896 0.00000 -0.12896 2.09821 A6 2.12067 0.00174 0.02888 0.00000 0.02887 2.14955 A7 1.89903 -0.00233 -0.00541 0.00000 -0.00541 1.89362 A8 1.91949 -0.00279 -0.03213 0.00000 -0.03206 1.88743 A9 2.03280 0.00194 -0.01842 0.00000 -0.01837 2.01443 A10 1.71496 0.00640 0.11236 0.00000 0.11234 1.82731 A11 1.92570 -0.00115 -0.01118 0.00000 -0.01118 1.91452 A12 1.94508 -0.00147 -0.02811 0.00000 -0.02804 1.91704 A13 2.03083 0.00237 -0.01651 0.00000 -0.01647 2.01437 A14 1.90046 -0.00231 -0.01180 0.00000 -0.01178 1.88867 A15 1.91926 -0.00305 -0.02694 0.00000 -0.02690 1.89236 A16 1.93453 -0.00186 -0.01599 0.00000 -0.01599 1.91854 A17 1.93853 -0.00119 -0.02546 0.00000 -0.02540 1.91313 A18 1.71388 0.00656 0.11341 0.00000 0.11339 1.82727 A19 2.26542 -0.01451 -0.16694 0.00000 -0.16694 2.09848 A20 2.13039 -0.00409 -0.01300 0.00000 -0.01300 2.11738 A21 1.88731 0.01860 0.17998 0.00000 0.17998 2.06729 A22 2.13065 -0.00410 -0.01328 0.00000 -0.01328 2.11737 A23 2.26591 -0.01459 -0.16739 0.00000 -0.16739 2.09852 A24 1.88658 0.01869 0.18070 0.00000 0.18070 2.06729 D1 0.94821 0.00212 -0.02047 0.00000 -0.02048 0.92773 D2 -0.91190 -0.00290 -0.13298 0.00000 -0.13302 -1.04493 D3 3.13733 0.00007 -0.05353 0.00000 -0.05355 3.08378 D4 -2.19317 0.00207 -0.03579 0.00000 -0.03577 -2.22894 D5 2.22990 -0.00295 -0.14830 0.00000 -0.14830 2.08159 D6 -0.00405 0.00002 -0.06885 0.00000 -0.06883 -0.07289 D7 3.11524 0.00008 0.02136 0.00000 0.02133 3.13657 D8 -0.01579 0.00021 0.01295 0.00000 0.01290 -0.00289 D9 -0.02660 0.00014 0.03716 0.00000 0.03717 0.01057 D10 3.12555 0.00027 0.02875 0.00000 0.02874 -3.12889 D11 3.08648 0.00031 0.00470 0.00000 0.00471 3.09119 D12 -0.99587 -0.00235 -0.03872 0.00000 -0.03872 -1.03459 D13 0.86356 0.00274 0.07444 0.00000 0.07445 0.93802 D14 -0.06235 0.00031 -0.00256 0.00000 -0.00253 -0.06488 D15 2.13848 -0.00235 -0.04598 0.00000 -0.04596 2.09252 D16 -2.28527 0.00273 0.06718 0.00000 0.06721 -2.21805 D17 0.01230 -0.00021 -0.01731 0.00000 -0.01727 -0.00497 D18 -3.11508 -0.00029 -0.03936 0.00000 -0.03938 3.12872 D19 -3.12076 -0.00032 -0.01088 0.00000 -0.01083 -3.13159 D20 0.03505 -0.00040 -0.03293 0.00000 -0.03293 0.00211 D21 0.04578 -0.00010 0.04898 0.00000 0.04899 0.09477 D22 -2.13786 0.00277 0.09103 0.00000 0.09104 -2.04682 D23 2.25916 -0.00345 -0.02220 0.00000 -0.02221 2.23695 D24 2.22138 -0.00275 0.01840 0.00000 0.01839 2.23977 D25 0.03774 0.00013 0.06044 0.00000 0.06044 0.09818 D26 -1.84843 -0.00609 -0.05279 0.00000 -0.05281 -1.90124 D27 -2.17562 0.00351 0.13159 0.00000 0.13161 -2.04401 D28 1.92392 0.00639 0.17364 0.00000 0.17366 2.09758 D29 0.03775 0.00016 0.06041 0.00000 0.06041 0.09816 D30 0.01177 0.00007 0.01716 0.00000 0.01713 0.02891 D31 -3.13835 -0.00020 0.02364 0.00000 0.02357 -3.11478 D32 -3.11833 0.00021 -0.00219 0.00000 -0.00211 -3.12044 D33 0.01473 -0.00005 0.00429 0.00000 0.00432 0.01905 Item Value Threshold Converged? Maximum Force 0.038947 0.000450 NO RMS Force 0.009623 0.000300 NO Maximum Displacement 0.264338 0.001800 NO RMS Displacement 0.072959 0.001200 NO Predicted change in Energy=-1.814773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576973 1.429465 0.644492 2 6 0 1.543941 -1.429603 0.621441 3 1 0 1.518266 -2.517190 0.629085 4 1 0 1.583698 2.516933 0.674887 5 6 0 2.347073 0.778794 -0.480941 6 1 0 3.371007 1.174531 -0.476647 7 1 0 1.919029 1.123398 -1.432371 8 6 0 2.385946 -0.779885 -0.451823 9 1 0 3.421714 -1.126423 -0.332466 10 1 0 2.070790 -1.174641 -1.426495 11 6 0 0.865141 -0.732905 1.541880 12 1 0 0.281150 -1.249914 2.298751 13 6 0 0.895727 0.733656 1.563793 14 1 0 0.347988 1.251251 2.346911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.859352 0.000000 3 H 3.947122 1.087917 0.000000 4 H 1.087913 3.947099 5.034757 0.000000 5 C 1.510969 2.595628 3.575275 2.222568 0.000000 6 H 2.130846 3.365335 4.275991 2.514468 1.097756 7 H 2.126979 3.297976 4.202867 2.548514 1.098723 8 C 2.595684 1.510960 2.222490 3.575205 1.559435 9 H 3.300012 2.127883 2.545963 4.203226 2.192430 10 H 3.363661 2.129933 2.516571 4.275604 2.187765 11 C 2.447009 1.339167 2.107947 3.439397 2.927996 12 H 3.405114 2.107202 2.433974 4.303801 4.013774 13 C 1.339165 2.447019 3.439365 2.107970 2.507864 14 H 2.107225 3.405074 4.303675 2.434050 3.495183 6 7 8 9 10 6 H 0.000000 7 H 1.739041 0.000000 8 C 2.188768 2.191340 0.000000 9 H 2.306024 2.920538 1.098704 0.000000 10 H 2.848050 2.303052 1.097789 1.739029 0.000000 11 C 3.740605 3.660971 2.507969 3.194385 3.234188 12 H 4.809157 4.715562 3.495247 4.098987 4.133514 13 C 3.238021 3.189992 2.928185 3.665556 3.736870 14 H 4.137271 4.094813 4.013938 4.720189 4.805371 11 12 13 14 11 C 0.000000 12 H 1.086829 0.000000 13 C 1.467043 2.202820 0.000000 14 H 2.202815 2.502521 1.086829 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 -0.140049 1.429451 0.011994 2 6 0 -0.136086 -1.429823 -0.008757 3 1 0 -0.155569 -2.517530 -0.017486 4 1 0 -0.162437 2.517017 0.027998 5 6 0 1.223977 0.780846 -0.030090 6 1 0 1.826548 1.183268 0.794551 7 1 0 1.736166 1.120130 -0.940991 8 6 0 1.226262 -0.777464 0.029115 9 1 0 1.744445 -1.116916 0.936534 10 1 0 1.825347 -1.176846 -0.799578 11 6 0 -1.280963 -0.735138 -0.014910 12 1 0 -2.235792 -1.253944 -0.033327 13 6 0 -1.283039 0.731644 0.012702 14 1 0 -2.239327 1.247722 0.031977 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0099630 4.9589111 2.5704490 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1764243499 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= 130 RedAO= T EigKep= 9.53D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000048 0.000061 -0.000197 Ang= -0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999804 0.001115 -0.001323 0.019723 Ang= 2.27 deg. Keep R1 ints in memory in canonical form, NReq=37451866. 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) = -233.428019927 A.U. after 7 cycles NFock= 7 Conv=0.29D-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 0.000393309 0.000124792 -0.000293032 2 6 0.000151453 -0.000124863 -0.000474104 3 1 -0.000093011 -0.000069932 -0.000238459 4 1 0.000137426 0.000070340 -0.000066144 5 6 -0.000427301 -0.000057246 0.000449405 6 1 0.000073172 0.000209991 -0.000294050 7 1 -0.000208977 0.000192995 -0.000093427 8 6 -0.000352968 0.000055303 0.000502983 9 1 0.000157013 -0.000133190 0.000233975 10 1 0.000323972 -0.000267390 -0.000163756 11 6 0.000092316 0.000235150 0.000287340 12 1 -0.000069157 0.000090673 0.000009678 13 6 -0.000197593 -0.000235482 0.000063356 14 1 0.000020347 -0.000091142 0.000076234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502983 RMS 0.000228088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365283 RMS 0.000136313 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 5 8 ITU= 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00454 0.00000 0.01433 0.01641 0.01800 Eigenvalues --- 0.02006 0.02038 0.02416 0.03453 0.03524 Eigenvalues --- 0.05324 0.06151 0.09937 0.10059 0.11830 Eigenvalues --- 0.12531 0.14858 0.15998 0.16000 0.18198 Eigenvalues --- 0.21911 0.22000 0.23135 0.30103 0.31364 Eigenvalues --- 0.32392 0.32466 0.32576 0.32588 0.34908 Eigenvalues --- 0.34951 0.35061 0.35078 0.35171 0.53735 Eigenvalues --- 0.54272 RFO step: Lambda=-4.71116893D-03 EMin=-4.53648261D-03 I= 1 Eig= -4.54D-03 Dot1= 5.44D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.44D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.15D-05. Quartic linear search produced a step of -0.00399. Maximum step size ( 0.292) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.09476181 RMS(Int)= 0.00423554 Iteration 2 RMS(Cart)= 0.00389240 RMS(Int)= 0.00232304 Iteration 3 RMS(Cart)= 0.00001026 RMS(Int)= 0.00232302 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00232302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05586 0.00007 0.00000 0.01845 0.01845 2.07431 R2 2.85532 -0.00037 -0.00001 -0.09891 -0.09868 2.75664 R3 2.53065 0.00032 0.00001 0.02128 0.02164 2.55229 R4 2.05586 0.00007 0.00000 0.01843 0.01843 2.07430 R5 2.85530 -0.00036 -0.00001 -0.09916 -0.09931 2.75599 R6 2.53066 0.00032 0.00001 0.02124 0.02109 2.55175 R7 2.07446 0.00014 0.00000 0.04236 0.04236 2.11682 R8 2.07629 0.00022 0.00000 0.03889 0.03889 2.11518 R9 2.94691 0.00030 0.00000 0.14426 0.14398 3.09088 R10 2.07625 0.00022 0.00000 0.04233 0.04233 2.11858 R11 2.07452 0.00015 0.00000 0.03892 0.03892 2.11344 R12 2.05381 0.00000 0.00000 -0.00459 -0.00459 2.04922 R13 2.77231 -0.00008 -0.00003 0.03087 0.03091 2.80322 R14 2.05381 0.00000 0.00000 -0.00460 -0.00460 2.04921 A1 2.03545 -0.00008 0.00002 -0.03152 -0.03128 2.00417 A2 2.09825 0.00020 -0.00002 0.08475 0.08500 2.18325 A3 2.14938 -0.00012 0.00000 -0.05336 -0.05387 2.09551 A4 2.03534 -0.00008 0.00002 -0.03115 -0.03056 2.00478 A5 2.09821 0.00020 -0.00002 0.08518 0.08579 2.18400 A6 2.14955 -0.00012 0.00000 -0.05422 -0.05551 2.09403 A7 1.89362 -0.00009 0.00000 -0.09405 -0.09575 1.79787 A8 1.88743 -0.00008 -0.00001 -0.08069 -0.08092 1.80650 A9 2.01443 0.00008 0.00000 0.02147 0.02100 2.03542 A10 1.82731 -0.00008 0.00002 -0.03810 -0.04834 1.77897 A11 1.91452 0.00005 0.00000 0.08301 0.08326 1.99779 A12 1.91704 0.00010 0.00000 0.09877 0.09716 2.01420 A13 2.01437 0.00008 0.00000 0.02107 0.02021 2.03458 A14 1.88867 -0.00009 0.00000 -0.09728 -0.09651 1.79217 A15 1.89236 -0.00007 0.00000 -0.07733 -0.07972 1.81264 A16 1.91854 0.00010 0.00000 0.08443 0.08285 2.00139 A17 1.91313 0.00006 0.00000 0.09778 0.09810 2.01122 A18 1.82727 -0.00008 0.00002 -0.03825 -0.04853 1.77874 A19 2.09848 0.00009 -0.00003 0.00118 0.00167 2.10015 A20 2.11738 0.00003 0.00000 0.02878 0.02753 2.14492 A21 2.06729 -0.00012 0.00003 -0.02981 -0.02928 2.03801 A22 2.11737 0.00003 0.00000 0.02917 0.02830 2.14567 A23 2.09852 0.00009 -0.00003 0.00098 0.00098 2.09951 A24 2.06729 -0.00012 0.00003 -0.03022 -0.03010 2.03719 D1 0.92773 -0.00013 0.00000 -0.05849 -0.05450 0.87322 D2 -1.04493 0.00005 -0.00002 0.07336 0.07018 -0.97475 D3 3.08378 -0.00008 -0.00001 -0.00811 -0.00714 3.07664 D4 -2.22894 -0.00013 -0.00001 -0.06716 -0.06227 -2.29121 D5 2.08159 0.00005 -0.00002 0.06470 0.06241 2.14400 D6 -0.07289 -0.00008 -0.00001 -0.01678 -0.01491 -0.08780 D7 3.13657 -0.00002 0.00000 -0.05640 -0.05554 3.08103 D8 -0.00289 -0.00001 0.00000 -0.01362 -0.01284 -0.01573 D9 0.01057 -0.00001 0.00001 -0.04642 -0.04580 -0.03522 D10 -3.12889 -0.00001 0.00000 -0.00364 -0.00309 -3.13198 D11 3.09119 -0.00013 0.00000 -0.09265 -0.09194 2.99925 D12 -1.03459 -0.00002 -0.00001 -0.04337 -0.04630 -1.08090 D13 0.93802 -0.00020 0.00001 -0.17538 -0.17112 0.76690 D14 -0.06488 -0.00014 0.00000 -0.10716 -0.10537 -0.17024 D15 2.09252 -0.00003 -0.00001 -0.05787 -0.05972 2.03279 D16 -2.21805 -0.00021 0.00001 -0.18988 -0.18454 -2.40259 D17 -0.00497 0.00001 0.00000 0.01005 0.01054 0.00557 D18 3.12872 0.00004 -0.00001 0.03305 0.03435 -3.12011 D19 -3.13159 0.00002 0.00000 0.02604 0.02652 -3.10507 D20 0.00211 0.00005 -0.00001 0.04904 0.05032 0.05243 D21 0.09477 0.00016 0.00001 0.09290 0.09479 0.18957 D22 -2.04682 0.00015 0.00001 0.13940 0.14209 -1.90473 D23 2.23695 0.00016 0.00000 0.08338 0.08409 2.32104 D24 2.23977 0.00014 0.00000 0.04995 0.04963 2.28940 D25 0.09818 0.00013 0.00001 0.09644 0.09693 0.19511 D26 -1.90124 0.00014 -0.00001 0.04042 0.03893 -1.86231 D27 -2.04401 0.00012 0.00002 0.10585 0.10743 -1.93658 D28 2.09758 0.00011 0.00003 0.15235 0.15473 2.25231 D29 0.09816 0.00013 0.00001 0.09632 0.09673 0.19489 D30 0.02891 0.00004 0.00000 0.03499 0.03472 0.06363 D31 -3.11478 0.00003 0.00000 -0.00700 -0.00653 -3.12131 D32 -3.12044 0.00006 0.00000 0.05772 0.05786 -3.06259 D33 0.01905 0.00006 0.00000 0.01572 0.01661 0.03566 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000136 0.000300 YES Maximum Displacement 0.311279 0.001800 NO RMS Displacement 0.094987 0.001200 NO Predicted change in Energy=-1.330455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.595167 1.475764 0.623206 2 6 0 1.531334 -1.475197 0.577206 3 1 0 1.495326 -2.569487 0.499020 4 1 0 1.617917 2.572718 0.590557 5 6 0 2.304338 0.815615 -0.467312 6 1 0 3.301619 1.325723 -0.464899 7 1 0 1.828028 1.243185 -1.385547 8 6 0 2.378624 -0.817346 -0.410862 9 1 0 3.394215 -1.231864 -0.179291 10 1 0 2.128902 -1.339363 -1.367900 11 6 0 0.892239 -0.741566 1.513545 12 1 0 0.287958 -1.227539 2.271570 13 6 0 0.954292 0.739899 1.556985 14 1 0 0.418482 1.226928 2.364218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.952009 0.000000 3 H 4.048389 1.097671 0.000000 4 H 1.097675 4.048862 5.144481 0.000000 5 C 1.458749 2.633699 3.612093 2.162792 0.000000 6 H 2.029399 3.473477 4.400510 2.346025 1.120171 7 H 2.035535 3.366010 4.265999 2.390981 1.119305 8 C 2.634664 1.458406 2.162891 3.615806 1.635625 9 H 3.348407 2.025297 2.419736 4.268811 2.337297 10 H 3.489171 2.039357 2.323793 4.404661 2.342172 11 C 2.490656 1.350328 2.175838 3.516105 2.888361 12 H 3.425456 2.116173 2.529921 4.363089 3.967586 13 C 1.350615 2.489898 3.516254 2.175685 2.434365 14 H 2.116042 3.425394 4.364783 2.528966 3.426834 6 7 8 9 10 6 H 0.000000 7 H 1.739504 0.000000 8 C 2.334006 2.344985 0.000000 9 H 2.575150 3.167627 1.121104 0.000000 10 H 3.048501 2.600075 1.118385 1.739357 0.000000 11 C 3.740726 3.635886 2.432781 3.060387 3.192087 12 H 4.805160 4.674483 3.425578 3.956713 4.080113 13 C 3.152958 3.110499 2.885508 3.585489 3.775975 14 H 4.040562 4.005973 3.965134 4.622779 4.841497 11 12 13 14 11 C 0.000000 12 H 1.084402 0.000000 13 C 1.483400 2.196690 0.000000 14 H 2.196147 2.459680 1.084396 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 1.475898 0.121794 0.005175 2 6 0 -1.475753 0.111934 -0.039726 3 1 0 -2.570682 0.065928 -0.102152 4 1 0 2.572900 0.085692 -0.008041 5 6 0 0.819439 -1.179712 -0.050435 6 1 0 1.340737 -1.759652 0.753743 7 1 0 1.237973 -1.644117 -0.978875 8 6 0 -0.812346 -1.182898 0.061521 9 1 0 -1.214492 -1.590840 1.025231 10 1 0 -1.340937 -1.814557 -0.695039 11 6 0 -0.745643 1.247657 -0.018364 12 1 0 -1.235365 2.214319 -0.059164 13 6 0 0.736588 1.251546 0.040414 14 1 0 1.220763 2.221309 0.072791 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2589919 4.6932544 2.5610218 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 216.6584730331 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= 130 RedAO= T EigKep= 9.75D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707716 0.001606 0.000965 0.706495 Ang= 89.90 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=37451866. 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) = -233.410531827 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0106 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 -0.018525535 -0.009538296 0.028693764 2 6 -0.022137446 0.008734255 0.026002207 3 1 -0.003770382 0.006725226 0.006850584 4 1 -0.003671188 -0.006780237 0.006666681 5 6 0.021427613 -0.010277803 -0.027757428 6 1 -0.003209499 -0.018234590 -0.005894782 7 1 0.006410248 -0.016948966 0.000617023 8 6 0.022162603 0.010549647 -0.027050246 9 1 -0.002956026 0.016985911 -0.006988735 10 1 0.005433720 0.018438290 0.000996358 11 6 0.000980209 -0.002927443 -0.002514800 12 1 -0.001369455 -0.000733116 0.001421135 13 6 0.000156216 0.003177513 -0.002769734 14 1 -0.000931077 0.000829607 0.001727975 ------------------------------------------------------------------- Cartesian Forces: Max 0.028693764 RMS 0.012766387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043088529 RMS 0.010985067 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 5 9 8 ITU= 0 0 0 -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 -0.98523. Iteration 1 RMS(Cart)= 0.09380602 RMS(Int)= 0.00345370 Iteration 2 RMS(Cart)= 0.00378749 RMS(Int)= 0.00003386 Iteration 3 RMS(Cart)= 0.00000483 RMS(Int)= 0.00003362 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07431 -0.00705 -0.01817 0.00000 -0.01817 2.05613 R2 2.75664 0.03776 0.09722 0.00000 0.09722 2.85386 R3 2.55229 -0.01067 -0.02132 0.00000 -0.02132 2.53097 R4 2.07430 -0.00707 -0.01816 0.00000 -0.01816 2.05614 R5 2.75599 0.03819 0.09785 0.00000 0.09785 2.85384 R6 2.55175 -0.01043 -0.02078 0.00000 -0.02078 2.53097 R7 2.11682 -0.01117 -0.04173 0.00000 -0.04173 2.07508 R8 2.11518 -0.00971 -0.03832 0.00000 -0.03832 2.07686 R9 3.09088 -0.04309 -0.14185 0.00000 -0.14184 2.94904 R10 2.11858 -0.01040 -0.04171 0.00000 -0.04171 2.07687 R11 2.11344 -0.01067 -0.03834 0.00000 -0.03834 2.07510 R12 2.04922 0.00209 0.00452 0.00000 0.00452 2.05374 R13 2.80322 -0.01466 -0.03045 0.00000 -0.03046 2.77276 R14 2.04921 0.00212 0.00453 0.00000 0.00453 2.05374 A1 2.00417 0.00019 0.03082 0.00000 0.03081 2.03499 A2 2.18325 -0.01506 -0.08374 0.00000 -0.08375 2.09950 A3 2.09551 0.01487 0.05307 0.00000 0.05308 2.14860 A4 2.00478 0.00053 0.03011 0.00000 0.03010 2.03488 A5 2.18400 -0.01502 -0.08453 0.00000 -0.08454 2.09946 A6 2.09403 0.01448 0.05469 0.00000 0.05471 2.14875 A7 1.79787 0.01487 0.09434 0.00000 0.09437 1.89224 A8 1.80650 0.01265 0.07973 0.00000 0.07974 1.88624 A9 2.03542 -0.00888 -0.02068 0.00000 -0.02068 2.01474 A10 1.77897 0.00435 0.04763 0.00000 0.04778 1.82674 A11 1.99779 -0.00992 -0.08203 0.00000 -0.08204 1.91574 A12 2.01420 -0.00806 -0.09572 0.00000 -0.09570 1.91849 A13 2.03458 -0.00863 -0.01992 0.00000 -0.01991 2.01468 A14 1.79217 0.01280 0.09508 0.00000 0.09507 1.88724 A15 1.81264 0.01465 0.07854 0.00000 0.07859 1.89122 A16 2.00139 -0.00846 -0.08162 0.00000 -0.08161 1.91978 A17 2.01122 -0.00983 -0.09665 0.00000 -0.09666 1.91456 A18 1.77874 0.00448 0.04781 0.00000 0.04796 1.82670 A19 2.10015 0.00314 -0.00165 0.00000 -0.00165 2.09850 A20 2.14492 -0.00586 -0.02713 0.00000 -0.02711 2.11781 A21 2.03801 0.00272 0.02885 0.00000 0.02884 2.06685 A22 2.14567 -0.00606 -0.02788 0.00000 -0.02787 2.11780 A23 2.09951 0.00317 -0.00097 0.00000 -0.00097 2.09854 A24 2.03719 0.00289 0.02965 0.00000 0.02965 2.06684 D1 0.87322 0.00595 0.05370 0.00000 0.05364 0.92687 D2 -0.97475 -0.00732 -0.06914 0.00000 -0.06910 -1.04385 D3 3.07664 -0.00095 0.00704 0.00000 0.00702 3.08366 D4 -2.29121 0.00543 0.06135 0.00000 0.06129 -2.22993 D5 2.14400 -0.00783 -0.06149 0.00000 -0.06146 2.08255 D6 -0.08780 -0.00146 0.01469 0.00000 0.01467 -0.07314 D7 3.08103 -0.00043 0.05472 0.00000 0.05471 3.13574 D8 -0.01573 -0.00040 0.01265 0.00000 0.01264 -0.00309 D9 -0.03522 -0.00013 0.04512 0.00000 0.04511 0.00989 D10 -3.13198 -0.00011 0.00305 0.00000 0.00304 -3.12894 D11 2.99925 -0.00035 0.09059 0.00000 0.09058 3.08983 D12 -1.08090 -0.00679 0.04562 0.00000 0.04566 -1.03524 D13 0.76690 0.00658 0.16859 0.00000 0.16853 0.93543 D14 -0.17024 -0.00087 0.10381 0.00000 0.10378 -0.06646 D15 2.03279 -0.00730 0.05884 0.00000 0.05887 2.09166 D16 -2.40259 0.00607 0.18181 0.00000 0.18174 -2.22085 D17 0.00557 -0.00062 -0.01039 0.00000 -0.01040 -0.00483 D18 -3.12011 -0.00096 -0.03384 0.00000 -0.03386 3.12921 D19 -3.10507 -0.00039 -0.02613 0.00000 -0.02613 -3.13120 D20 0.05243 -0.00073 -0.04958 0.00000 -0.04960 0.00284 D21 0.18957 -0.00147 -0.09339 0.00000 -0.09342 0.09615 D22 -1.90473 -0.00503 -0.13999 0.00000 -0.14003 -2.04476 D23 2.32104 0.00306 -0.08285 0.00000 -0.08285 2.23818 D24 2.28940 0.00348 -0.04890 0.00000 -0.04889 2.24051 D25 0.19511 -0.00008 -0.09550 0.00000 -0.09551 0.09960 D26 -1.86231 0.00801 -0.03835 0.00000 -0.03832 -1.90064 D27 -1.93658 -0.00455 -0.10584 0.00000 -0.10587 -2.04245 D28 2.25231 -0.00811 -0.15244 0.00000 -0.15248 2.09983 D29 0.19489 -0.00002 -0.09530 0.00000 -0.09530 0.09959 D30 0.06363 0.00003 -0.03421 0.00000 -0.03420 0.02942 D31 -3.12131 0.00002 0.00643 0.00000 0.00642 -3.11489 D32 -3.06259 -0.00032 -0.05700 0.00000 -0.05700 -3.11959 D33 0.03566 -0.00032 -0.01636 0.00000 -0.01638 0.01928 Item Value Threshold Converged? Maximum Force 0.043089 0.000450 NO RMS Force 0.010985 0.000300 NO Maximum Displacement 0.306615 0.001800 NO RMS Displacement 0.093591 0.001200 NO Predicted change in Energy=-1.751605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.577246 1.430162 0.644199 2 6 0 1.543753 -1.430295 0.620810 3 1 0 1.517907 -2.518030 0.627207 4 1 0 1.584219 2.517798 0.673675 5 6 0 2.346435 0.779345 -0.480737 6 1 0 3.370064 1.176786 -0.476486 7 1 0 1.917642 1.125173 -1.431736 8 6 0 2.385845 -0.780442 -0.451213 9 1 0 3.421437 -1.127984 -0.330217 10 1 0 2.071604 -1.177110 -1.425747 11 6 0 0.865517 -0.733025 1.541473 12 1 0 0.281194 -1.249580 2.298347 13 6 0 0.896579 0.733761 1.563723 14 1 0 0.349001 1.250907 2.347200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.860749 0.000000 3 H 3.948674 1.088061 0.000000 4 H 1.088058 3.948654 5.036479 0.000000 5 C 1.510196 2.596191 3.575846 2.221680 0.000000 6 H 2.129396 3.366949 4.277884 2.512056 1.098087 7 H 2.125651 3.298962 4.203803 2.546239 1.099027 8 C 2.596253 1.510186 2.221602 3.575803 1.560564 9 H 3.300703 2.126392 2.544075 4.204152 2.194582 10 H 3.365551 2.128644 2.513816 4.277553 2.190043 11 C 2.447660 1.339332 2.108966 3.440561 2.927407 12 H 3.405434 2.107331 2.435392 4.304715 4.013111 13 C 1.339331 2.447663 3.440530 2.108986 2.506786 14 H 2.107352 3.405392 4.304602 2.435459 3.494186 6 7 8 9 10 6 H 0.000000 7 H 1.739165 0.000000 8 C 2.190906 2.193628 0.000000 9 H 2.309979 2.924288 1.099035 0.000000 10 H 2.850951 2.307432 1.098093 1.739152 0.000000 11 C 3.740628 3.660580 2.506880 3.192483 3.233614 12 H 4.809166 4.714969 3.494242 4.096982 4.132760 13 C 3.236797 3.188816 2.927574 3.664425 3.737518 14 H 4.135882 4.093507 4.013256 4.718850 4.806012 11 12 13 14 11 C 0.000000 12 H 1.086794 0.000000 13 C 1.467283 2.202728 0.000000 14 H 2.202719 2.501883 1.086793 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 -0.139755 1.430151 0.011884 2 6 0 -0.135770 -1.430517 -0.009186 3 1 0 -0.154340 -2.518378 -0.018701 4 1 0 -0.161266 2.517884 0.027449 5 6 0 1.223340 0.781400 -0.030418 6 1 0 1.825659 1.185599 0.793978 7 1 0 1.734843 1.121831 -0.941643 8 6 0 1.225621 -0.778007 0.029600 9 1 0 1.742275 -1.118381 0.937946 10 1 0 1.825244 -1.179361 -0.798155 11 6 0 -1.280498 -0.735265 -0.014952 12 1 0 -2.235521 -1.253627 -0.033709 13 6 0 -1.282576 0.731748 0.013116 14 1 0 -2.239064 1.247375 0.032578 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0050153 4.9630786 2.5703049 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1657944843 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= 130 RedAO= T EigKep= 9.53D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 0.000022 -0.000003 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707714 -0.001582 -0.000958 -0.706497 Ang= -89.90 deg. Keep R1 ints in memory in canonical form, NReq=37451866. 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) = -233.428023936 A.U. after 6 cycles NFock= 6 Conv=0.78D-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 0.000133556 -0.000047204 0.000086990 2 6 -0.000134436 0.000042174 -0.000113873 3 1 -0.000149881 0.000041601 -0.000141100 4 1 0.000081517 -0.000041351 0.000030492 5 6 -0.000114251 -0.000306205 0.000060293 6 1 -0.000016501 -0.000071217 -0.000377080 7 1 -0.000105399 -0.000078281 -0.000051292 8 6 -0.000049340 0.000306194 0.000111139 9 1 0.000073322 0.000136227 0.000134719 10 1 0.000414040 0.000016881 -0.000112062 11 6 0.000126783 0.000191780 0.000237174 12 1 -0.000087415 0.000076642 0.000029683 13 6 -0.000177699 -0.000190888 0.000006062 14 1 0.000005703 -0.000076354 0.000098855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414040 RMS 0.000149107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000494747 RMS 0.000114982 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 6 5 9 8 10 ITU= 0 0 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00187 0.00047 0.01351 0.01434 0.01645 Eigenvalues --- 0.02005 0.02034 0.02359 0.03448 0.03510 Eigenvalues --- 0.05317 0.06226 0.09946 0.10061 0.11005 Eigenvalues --- 0.12533 0.15844 0.15998 0.16000 0.21900 Eigenvalues --- 0.21997 0.22081 0.28571 0.31162 0.31365 Eigenvalues --- 0.31605 0.32470 0.32561 0.32592 0.34899 Eigenvalues --- 0.34951 0.35078 0.35079 0.36462 0.52090 Eigenvalues --- 0.54273 RFO step: Lambda=-2.01419354D-03 EMin=-1.87103212D-03 I= 1 Eig= -1.87D-03 Dot1= 3.22D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.22D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 4.22D-05. Quartic linear search produced a step of -0.00092. Iteration 1 RMS(Cart)= 0.07252570 RMS(Int)= 0.00322847 Iteration 2 RMS(Cart)= 0.00348501 RMS(Int)= 0.00065301 Iteration 3 RMS(Cart)= 0.00000495 RMS(Int)= 0.00065299 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05613 -0.00004 0.00000 0.00059 0.00059 2.05672 R2 2.85386 0.00013 0.00000 0.01799 0.01765 2.87151 R3 2.53097 0.00014 0.00000 -0.03275 -0.03255 2.49842 R4 2.05614 -0.00004 0.00000 0.00067 0.00067 2.05681 R5 2.85384 0.00013 0.00000 0.01821 0.01804 2.87188 R6 2.53097 0.00014 0.00000 -0.03204 -0.03169 2.49928 R7 2.07508 -0.00004 0.00000 0.00668 0.00668 2.08176 R8 2.07686 0.00006 0.00000 0.01231 0.01231 2.08917 R9 2.94904 -0.00049 0.00000 -0.02720 -0.02771 2.92133 R10 2.07687 0.00004 0.00000 0.01571 0.01571 2.09259 R11 2.07510 -0.00003 0.00000 0.00341 0.00341 2.07851 R12 2.05374 0.00003 0.00000 -0.00108 -0.00108 2.05267 R13 2.77276 -0.00031 0.00000 0.06058 0.06114 2.83390 R14 2.05374 0.00003 0.00000 -0.00103 -0.00103 2.05272 A1 2.03499 -0.00007 0.00000 -0.07378 -0.07305 1.96193 A2 2.09950 -0.00002 0.00000 0.07858 0.07923 2.17874 A3 2.14860 0.00009 0.00000 -0.00506 -0.00662 2.14198 A4 2.03488 -0.00006 0.00000 -0.07351 -0.07296 1.96192 A5 2.09946 -0.00002 0.00000 0.07825 0.07875 2.17822 A6 2.14875 0.00009 0.00000 -0.00497 -0.00617 2.14258 A7 1.89224 0.00011 0.00000 0.01497 0.01584 1.90808 A8 1.88624 0.00010 0.00000 0.00366 0.00442 1.89066 A9 2.01474 -0.00002 0.00000 0.00190 -0.00061 2.01413 A10 1.82674 -0.00005 0.00000 -0.01662 -0.01698 1.80976 A11 1.91574 -0.00010 0.00000 -0.00546 -0.00493 1.91082 A12 1.91849 -0.00004 0.00000 -0.00010 0.00072 1.91921 A13 2.01468 -0.00002 0.00000 0.00219 -0.00003 2.01464 A14 1.88724 0.00009 0.00000 0.00415 0.00478 1.89202 A15 1.89122 0.00012 0.00000 0.01447 0.01524 1.90647 A16 1.91978 -0.00005 0.00000 0.00747 0.00802 1.92780 A17 1.91456 -0.00010 0.00000 -0.01350 -0.01284 1.90173 A18 1.82670 -0.00005 0.00000 -0.01641 -0.01670 1.81000 A19 2.09850 0.00014 0.00000 0.09364 0.09381 2.19231 A20 2.11781 -0.00007 0.00000 -0.00279 -0.00325 2.11456 A21 2.06685 -0.00007 0.00000 -0.09097 -0.09079 1.97606 A22 2.11780 -0.00007 0.00000 -0.00298 -0.00360 2.11420 A23 2.09854 0.00014 0.00000 0.09393 0.09424 2.19278 A24 2.06684 -0.00007 0.00000 -0.09094 -0.09064 1.97621 D1 0.92687 -0.00002 0.00000 -0.10243 -0.10280 0.82407 D2 -1.04385 -0.00008 0.00000 -0.09232 -0.09310 -1.13695 D3 3.08366 -0.00009 0.00000 -0.09642 -0.09710 2.98656 D4 -2.22993 -0.00003 0.00000 -0.12204 -0.12147 -2.35140 D5 2.08255 -0.00008 0.00000 -0.11193 -0.11177 1.97077 D6 -0.07314 -0.00009 0.00000 -0.11602 -0.11577 -0.18891 D7 3.13574 -0.00002 0.00000 0.00256 0.00182 3.13756 D8 -0.00309 -0.00001 0.00000 -0.00273 -0.00363 -0.00672 D9 0.00989 -0.00001 0.00000 0.02417 0.02424 0.03413 D10 -3.12894 -0.00001 0.00000 0.01888 0.01879 -3.11015 D11 3.08983 -0.00013 0.00000 -0.06932 -0.06962 3.02021 D12 -1.03524 -0.00013 0.00000 -0.05465 -0.05524 -1.09048 D13 0.93543 -0.00008 0.00000 -0.06452 -0.06472 0.87071 D14 -0.06646 -0.00014 0.00000 -0.08689 -0.08637 -0.15283 D15 2.09166 -0.00015 0.00000 -0.07223 -0.07200 2.01966 D16 -2.22085 -0.00009 0.00000 -0.08209 -0.08148 -2.30233 D17 -0.00483 0.00000 0.00000 -0.00825 -0.00843 -0.01325 D18 3.12921 0.00003 0.00000 -0.02604 -0.02685 3.10236 D19 -3.13120 0.00002 0.00000 0.01121 0.01176 -3.11944 D20 0.00284 0.00004 0.00000 -0.00658 -0.00666 -0.00382 D21 0.09615 0.00015 0.00000 0.14027 0.14018 0.23633 D22 -2.04476 0.00008 0.00000 0.12717 0.12736 -1.91741 D23 2.23818 0.00022 0.00000 0.15033 0.15015 2.38833 D24 2.24051 0.00020 0.00000 0.15720 0.15687 2.39738 D25 0.09960 0.00013 0.00000 0.14410 0.14404 0.24364 D26 -1.90064 0.00026 0.00000 0.16726 0.16683 -1.73380 D27 -2.04245 0.00006 0.00000 0.13408 0.13419 -1.90826 D28 2.09983 -0.00001 0.00000 0.12098 0.12136 2.22118 D29 0.09959 0.00013 0.00000 0.14415 0.14415 0.24374 D30 0.02942 0.00004 0.00000 0.04308 0.04234 0.07176 D31 -3.11489 0.00003 0.00000 0.04856 0.04743 -3.06746 D32 -3.11959 0.00006 0.00000 0.02637 0.02678 -3.09282 D33 0.01928 0.00006 0.00000 0.03186 0.03187 0.05115 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.215686 0.001800 NO RMS Displacement 0.072559 0.001200 NO Predicted change in Energy=-6.610823D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.598993 1.432964 0.676688 2 6 0 1.514180 -1.433757 0.615721 3 1 0 1.528614 -2.519597 0.542279 4 1 0 1.692978 2.517117 0.658698 5 6 0 2.311188 0.770297 -0.490635 6 1 0 3.321958 1.196808 -0.590622 7 1 0 1.804954 1.075066 -1.425013 8 6 0 2.406610 -0.771065 -0.420616 9 1 0 3.451808 -1.086038 -0.234668 10 1 0 2.181251 -1.188531 -1.412942 11 6 0 0.835622 -0.747285 1.519870 12 1 0 0.201258 -1.172896 2.292088 13 6 0 0.913829 0.749211 1.577243 14 1 0 0.365197 1.175174 2.412406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.868623 0.000000 3 H 3.955472 1.088416 0.000000 4 H 1.088368 3.955151 5.040739 0.000000 5 C 1.519537 2.591738 3.535921 2.180488 0.000000 6 H 2.151849 3.412213 4.279160 2.440818 1.101619 7 H 2.141882 3.247051 4.107092 2.536513 1.105540 8 C 2.591151 1.519733 2.180690 3.533600 1.545900 9 H 3.257125 2.144405 2.521391 4.107835 2.193745 10 H 3.402618 2.149557 2.453683 4.273398 2.168995 11 C 2.459101 1.322563 2.139396 3.483245 2.919330 12 H 3.369523 2.145231 2.576297 4.302254 3.996418 13 C 1.322107 2.459735 3.483420 2.139226 2.495832 14 H 2.145094 3.369683 4.301424 2.576685 3.518303 6 7 8 9 10 6 H 0.000000 7 H 1.735607 0.000000 8 C 2.176990 2.186093 0.000000 9 H 2.314076 2.966382 1.107350 0.000000 10 H 2.768982 2.294693 1.099898 1.735843 0.000000 11 C 3.796781 3.596235 2.496810 3.168216 3.256809 12 H 4.864595 4.630552 3.519063 4.118023 4.200936 13 C 3.270943 3.148623 2.920801 3.618356 3.781853 14 H 4.214390 4.099842 3.997653 4.652661 4.849582 11 12 13 14 11 C 0.000000 12 H 1.086224 0.000000 13 C 1.499636 2.171004 0.000000 14 H 2.171121 2.356860 1.086250 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 -0.151834 1.433052 0.033415 2 6 0 -0.138330 -1.435060 -0.019078 3 1 0 -0.065052 -2.520936 -0.031444 4 1 0 -0.087138 2.518553 0.078654 5 6 0 1.213659 0.775378 -0.075615 6 1 0 1.892531 1.218997 0.669972 7 1 0 1.662709 1.064995 -1.043444 8 6 0 1.222050 -0.763564 0.070645 9 1 0 1.695266 -1.058804 1.027266 10 1 0 1.888368 -1.191478 -0.692694 11 6 0 -1.272299 -0.754725 -0.039826 12 1 0 -2.268129 -1.186368 -0.083293 13 6 0 -1.279729 0.743264 0.030042 14 1 0 -2.279654 1.164973 0.077487 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9983129 4.9683027 2.5752533 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1970485613 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= 130 RedAO= T EigKep= 9.55D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002435 -0.000443 -0.001701 Ang= 0.34 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=37451866. 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) = -233.424381257 A.U. after 11 cycles NFock= 11 Conv=0.35D-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 0.014341013 0.010598412 -0.019589321 2 6 0.014195974 -0.010012751 -0.019251399 3 1 -0.005564674 -0.000504833 0.005925662 4 1 -0.004612223 0.000571257 0.006771536 5 6 0.000324486 0.002961008 -0.001765679 6 1 -0.002508168 -0.000097817 0.001718489 7 1 -0.000595227 -0.000720586 0.003945989 8 6 0.002830341 -0.002978074 0.000061265 9 1 -0.004425867 0.001528104 0.001673127 10 1 -0.000855428 -0.000988707 0.002122975 11 6 -0.007376755 0.027699385 0.012563809 12 1 0.001580953 -0.008454548 -0.002951859 13 6 -0.009824089 -0.027999484 0.011079459 14 1 0.002489666 0.008398633 -0.002304053 ------------------------------------------------------------------- Cartesian Forces: Max 0.027999484 RMS 0.009437670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014183584 RMS 0.004193029 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 5 9 8 11 10 ITU= 0 0 0 0 0 -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 -0.95949. Iteration 1 RMS(Cart)= 0.06966657 RMS(Int)= 0.00296841 Iteration 2 RMS(Cart)= 0.00321321 RMS(Int)= 0.00002584 Iteration 3 RMS(Cart)= 0.00000447 RMS(Int)= 0.00002536 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05672 0.00006 -0.00056 0.00000 -0.00056 2.05615 R2 2.87151 -0.00301 -0.01694 0.00000 -0.01692 2.85459 R3 2.49842 0.01418 0.03123 0.00000 0.03122 2.52964 R4 2.05681 0.00003 -0.00064 0.00000 -0.00064 2.05616 R5 2.87188 -0.00315 -0.01731 0.00000 -0.01730 2.85457 R6 2.49928 0.01375 0.03041 0.00000 0.03039 2.52967 R7 2.08176 -0.00250 -0.00640 0.00000 -0.00640 2.07535 R8 2.08917 -0.00326 -0.01181 0.00000 -0.01181 2.07736 R9 2.92133 0.00480 0.02659 0.00000 0.02661 2.94794 R10 2.09259 -0.00433 -0.01508 0.00000 -0.01508 2.07751 R11 2.07851 -0.00137 -0.00327 0.00000 -0.00327 2.07523 R12 2.05267 0.00029 0.00103 0.00000 0.00103 2.05370 R13 2.83390 -0.01111 -0.05866 0.00000 -0.05868 2.77522 R14 2.05272 0.00026 0.00098 0.00000 0.00098 2.05370 A1 1.96193 0.00906 0.07010 0.00000 0.07007 2.03200 A2 2.17874 -0.00783 -0.07602 0.00000 -0.07605 2.10269 A3 2.14198 -0.00124 0.00635 0.00000 0.00641 2.14839 A4 1.96192 0.00883 0.07001 0.00000 0.06999 2.03190 A5 2.17822 -0.00790 -0.07556 0.00000 -0.07558 2.10263 A6 2.14258 -0.00093 0.00592 0.00000 0.00596 2.14854 A7 1.90808 -0.00146 -0.01520 0.00000 -0.01523 1.89285 A8 1.89066 -0.00114 -0.00424 0.00000 -0.00427 1.88639 A9 2.01413 0.00073 0.00059 0.00000 0.00068 2.01481 A10 1.80976 0.00085 0.01629 0.00000 0.01630 1.82607 A11 1.91082 0.00081 0.00473 0.00000 0.00471 1.91552 A12 1.91921 0.00020 -0.00069 0.00000 -0.00072 1.91849 A13 2.01464 0.00050 0.00003 0.00000 0.00012 2.01476 A14 1.89202 -0.00080 -0.00458 0.00000 -0.00461 1.88741 A15 1.90647 -0.00172 -0.01463 0.00000 -0.01466 1.89181 A16 1.92780 -0.00001 -0.00769 0.00000 -0.00772 1.92009 A17 1.90173 0.00128 0.01232 0.00000 0.01229 1.91402 A18 1.81000 0.00076 0.01603 0.00000 0.01604 1.82604 A19 2.19231 -0.00955 -0.09001 0.00000 -0.09001 2.10229 A20 2.11456 0.00045 0.00312 0.00000 0.00314 2.11769 A21 1.97606 0.00910 0.08711 0.00000 0.08710 2.06317 A22 2.11420 0.00046 0.00346 0.00000 0.00348 2.11768 A23 2.19278 -0.00952 -0.09042 0.00000 -0.09043 2.10234 A24 1.97621 0.00906 0.08696 0.00000 0.08695 2.06316 D1 0.82407 -0.00022 0.09863 0.00000 0.09864 0.92272 D2 -1.13695 0.00011 0.08933 0.00000 0.08936 -1.04759 D3 2.98656 0.00023 0.09317 0.00000 0.09319 3.07975 D4 -2.35140 -0.00036 0.11655 0.00000 0.11653 -2.23487 D5 1.97077 -0.00003 0.10725 0.00000 0.10724 2.07801 D6 -0.18891 0.00009 0.11108 0.00000 0.11108 -0.07783 D7 3.13756 -0.00003 -0.00175 0.00000 -0.00172 3.13584 D8 -0.00672 0.00003 0.00348 0.00000 0.00352 -0.00320 D9 0.03413 -0.00023 -0.02326 0.00000 -0.02326 0.01086 D10 -3.11015 -0.00016 -0.01803 0.00000 -0.01802 -3.12818 D11 3.02021 0.00002 0.06680 0.00000 0.06681 3.08702 D12 -1.09048 -0.00027 0.05300 0.00000 0.05303 -1.03745 D13 0.87071 -0.00067 0.06210 0.00000 0.06211 0.93282 D14 -0.15283 -0.00015 0.08287 0.00000 0.08285 -0.06998 D15 2.01966 -0.00044 0.06908 0.00000 0.06907 2.08874 D16 -2.30233 -0.00084 0.07818 0.00000 0.07815 -2.22418 D17 -0.01325 0.00000 0.00809 0.00000 0.00809 -0.00516 D18 3.10236 0.00017 0.02576 0.00000 0.02580 3.12816 D19 -3.11944 -0.00013 -0.01129 0.00000 -0.01131 -3.13075 D20 -0.00382 0.00004 0.00639 0.00000 0.00639 0.00257 D21 0.23633 0.00030 -0.13451 0.00000 -0.13451 0.10182 D22 -1.91741 0.00101 -0.12220 0.00000 -0.12221 -2.03961 D23 2.38833 -0.00059 -0.14407 0.00000 -0.14406 2.24427 D24 2.39738 -0.00044 -0.15051 0.00000 -0.15050 2.24688 D25 0.24364 0.00027 -0.13820 0.00000 -0.13820 0.10544 D26 -1.73380 -0.00134 -0.16008 0.00000 -0.16006 -1.89386 D27 -1.90826 0.00112 -0.12875 0.00000 -0.12876 -2.03702 D28 2.22118 0.00183 -0.11644 0.00000 -0.11646 2.10473 D29 0.24374 0.00023 -0.13831 0.00000 -0.13831 0.10543 D30 0.07176 0.00017 -0.04062 0.00000 -0.04059 0.03117 D31 -3.06746 0.00014 -0.04551 0.00000 -0.04546 -3.11292 D32 -3.09282 0.00006 -0.02569 0.00000 -0.02571 -3.11852 D33 0.05115 0.00003 -0.03058 0.00000 -0.03058 0.02057 Item Value Threshold Converged? Maximum Force 0.014184 0.000450 NO RMS Force 0.004193 0.000300 NO Maximum Displacement 0.206864 0.001800 NO RMS Displacement 0.069622 0.001200 NO Predicted change in Energy=-4.190396D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.578072 1.430301 0.645509 2 6 0 1.542570 -1.430451 0.620646 3 1 0 1.518269 -2.518250 0.623772 4 1 0 1.588595 2.517970 0.673141 5 6 0 2.345021 0.779010 -0.481197 6 1 0 3.368314 1.177733 -0.481155 7 1 0 1.913041 1.123200 -1.431653 8 6 0 2.386737 -0.780101 -0.449992 9 1 0 3.422807 -1.126353 -0.326354 10 1 0 2.076050 -1.177700 -1.425368 11 6 0 0.864306 -0.733631 1.540629 12 1 0 0.277793 -1.246601 2.298214 13 6 0 0.897237 0.734392 1.564260 14 1 0 0.349631 1.247948 2.350045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.861080 0.000000 3 H 3.949064 1.088075 0.000000 4 H 1.088070 3.949038 5.036953 0.000000 5 C 1.510582 2.596093 3.574409 2.220058 0.000000 6 H 2.130288 3.368965 4.278296 2.509190 1.098230 7 H 2.126292 3.297015 4.200092 2.545743 1.099291 8 C 2.596139 1.510576 2.219993 3.574315 1.559981 9 H 3.299098 2.127105 2.543105 4.200525 2.194541 10 H 3.367222 2.129473 2.511408 4.277771 2.189182 11 C 2.448123 1.338645 2.110251 3.442388 2.927179 12 H 3.404110 2.108956 2.441235 4.304771 4.012687 13 C 1.338629 2.448144 3.442365 2.110265 2.506384 14 H 2.108972 3.404078 4.304647 2.441310 3.495342 6 7 8 9 10 6 H 0.000000 7 H 1.739035 0.000000 8 C 2.190337 2.193308 0.000000 9 H 2.309923 2.926016 1.099371 0.000000 10 H 2.847727 2.306675 1.098167 1.739030 0.000000 11 C 3.743124 3.658159 2.506498 3.191517 3.234604 12 H 4.811819 4.711889 3.495412 4.098039 4.135643 13 C 3.238285 3.187244 2.927373 3.662690 3.739461 14 H 4.139211 4.094027 4.012853 4.716442 4.808122 11 12 13 14 11 C 0.000000 12 H 1.086771 0.000000 13 C 1.468582 2.201530 0.000000 14 H 2.201522 2.496121 1.086771 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 -0.140192 1.430292 0.012743 2 6 0 -0.135982 -1.430698 -0.009580 3 1 0 -0.150916 -2.518627 -0.019316 4 1 0 -0.158200 2.518083 0.029605 5 6 0 1.223050 0.781138 -0.032259 6 1 0 1.828605 1.187008 0.789131 7 1 0 1.732116 1.119557 -0.945914 8 6 0 1.225474 -0.777547 0.031282 9 1 0 1.740393 -1.116185 0.941667 10 1 0 1.827834 -1.180118 -0.793986 11 6 0 -1.280234 -0.735992 -0.015959 12 1 0 -2.237094 -1.250867 -0.035769 13 6 0 -1.282435 0.732288 0.013789 14 1 0 -2.240831 1.244263 0.034491 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0046619 4.9631450 2.5703528 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1638375519 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= 130 RedAO= T EigKep= 9.53D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000096 -0.000017 -0.000040 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002339 0.000426 0.001661 Ang= -0.33 deg. Keep R1 ints in memory in canonical form, NReq=37451866. 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) = -233.428030438 A.U. after 6 cycles NFock= 6 Conv=0.63D-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 0.000698494 0.000369710 -0.000678074 2 6 0.000407713 -0.000358837 -0.000880519 3 1 -0.000363474 0.000044546 0.000112734 4 1 -0.000115363 -0.000042277 0.000300149 5 6 -0.000087640 -0.000161407 -0.000001092 6 1 -0.000129463 -0.000068719 -0.000304899 7 1 -0.000134550 -0.000101318 0.000113710 8 6 0.000060319 0.000160274 0.000108405 9 1 -0.000111137 0.000192193 0.000207631 10 1 0.000372237 -0.000024557 -0.000014589 11 6 -0.000180347 0.001346761 0.000716805 12 1 0.000005613 -0.000260314 -0.000109943 13 6 -0.000535079 -0.001355647 0.000461218 14 1 0.000112679 0.000259592 -0.000031536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001355647 RMS 0.000428921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000817846 RMS 0.000196866 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 Update second derivatives using D2CorX and points 1 2 3 4 6 5 9 8 11 10 12 ITU= 0 0 0 0 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00151 0.00077 0.01436 0.01647 0.02009 Eigenvalues --- 0.02029 0.02270 0.03441 0.03458 0.04888 Eigenvalues --- 0.05317 0.09946 0.10013 0.10409 0.11886 Eigenvalues --- 0.12534 0.15290 0.15998 0.16000 0.21649 Eigenvalues --- 0.21946 0.22004 0.27344 0.31331 0.31366 Eigenvalues --- 0.32429 0.32524 0.32570 0.32618 0.34909 Eigenvalues --- 0.34951 0.35078 0.35080 0.35301 0.54034 Eigenvalues --- 0.54278 RFO step: Lambda=-1.71337359D-03 EMin=-1.51121549D-03 Quartic linear search produced a step of -0.00149. Iteration 1 RMS(Cart)= 0.08400683 RMS(Int)= 0.00394829 Iteration 2 RMS(Cart)= 0.00461447 RMS(Int)= 0.00106986 Iteration 3 RMS(Cart)= 0.00000907 RMS(Int)= 0.00106981 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05615 -0.00004 0.00000 -0.00086 -0.00086 2.05530 R2 2.85459 -0.00002 0.00000 -0.00236 -0.00247 2.85212 R3 2.52964 0.00066 0.00000 0.00581 0.00659 2.53624 R4 2.05616 -0.00004 0.00000 -0.00082 -0.00082 2.05535 R5 2.85457 -0.00002 0.00000 -0.00336 -0.00404 2.85053 R6 2.52967 0.00065 0.00000 0.00472 0.00493 2.53460 R7 2.07535 -0.00015 0.00000 -0.00015 -0.00015 2.07520 R8 2.07736 -0.00008 0.00000 0.00178 0.00178 2.07914 R9 2.94794 -0.00028 0.00000 -0.01835 -0.01931 2.92863 R10 2.07751 -0.00014 0.00000 0.00149 0.00149 2.07900 R11 2.07523 -0.00008 0.00000 0.00035 0.00035 2.07559 R12 2.05370 0.00004 0.00000 0.00089 0.00089 2.05459 R13 2.77522 -0.00082 0.00000 -0.00840 -0.00748 2.76774 R14 2.05370 0.00004 0.00000 0.00085 0.00085 2.05455 A1 2.03200 0.00030 0.00000 0.01398 0.01483 2.04682 A2 2.10269 -0.00035 0.00000 -0.00433 -0.00348 2.09921 A3 2.14839 0.00005 0.00000 -0.00994 -0.01182 2.13657 A4 2.03190 0.00030 0.00000 0.01314 0.01449 2.04640 A5 2.10263 -0.00035 0.00000 -0.00431 -0.00294 2.09969 A6 2.14854 0.00005 0.00000 -0.00921 -0.01226 2.13629 A7 1.89285 0.00005 0.00000 0.00249 0.00355 1.89639 A8 1.88639 0.00005 0.00000 0.01080 0.01221 1.89860 A9 2.01481 -0.00001 0.00000 0.00094 -0.00308 2.01173 A10 1.82607 -0.00002 0.00000 -0.01465 -0.01513 1.81094 A11 1.91552 -0.00006 0.00000 -0.01089 -0.00953 1.90600 A12 1.91849 -0.00002 0.00000 0.00989 0.01072 1.92921 A13 2.01476 -0.00001 0.00000 -0.00039 -0.00505 2.00971 A14 1.88741 0.00006 0.00000 -0.00031 0.00136 1.88877 A15 1.89181 0.00005 0.00000 0.01410 0.01538 1.90719 A16 1.92009 -0.00004 0.00000 -0.00447 -0.00341 1.91668 A17 1.91402 -0.00004 0.00000 0.00521 0.00671 1.92073 A18 1.82604 -0.00002 0.00000 -0.01558 -0.01615 1.80989 A19 2.10229 -0.00026 -0.00001 0.00089 0.00154 2.10383 A20 2.11769 -0.00004 0.00000 0.00103 -0.00039 2.11730 A21 2.06317 0.00030 0.00001 -0.00181 -0.00115 2.06202 A22 2.11768 -0.00004 0.00000 0.00146 0.00062 2.11830 A23 2.10234 -0.00026 -0.00001 0.00086 0.00116 2.10351 A24 2.06316 0.00030 0.00001 -0.00237 -0.00206 2.06109 D1 0.92272 -0.00003 0.00001 -0.07068 -0.07022 0.85249 D2 -1.04759 -0.00007 0.00001 -0.06024 -0.06047 -1.10806 D3 3.07975 -0.00008 0.00001 -0.08240 -0.08216 2.99759 D4 -2.23487 -0.00004 0.00001 -0.09152 -0.09084 -2.32571 D5 2.07801 -0.00008 0.00001 -0.08109 -0.08108 1.99693 D6 -0.07783 -0.00009 0.00001 -0.10324 -0.10278 -0.18061 D7 3.13584 -0.00002 0.00000 -0.04143 -0.04111 3.09474 D8 -0.00320 -0.00002 0.00000 -0.01757 -0.01749 -0.02069 D9 0.01086 -0.00002 0.00000 -0.01993 -0.02005 -0.00918 D10 -3.12818 -0.00001 0.00000 0.00392 0.00357 -3.12460 D11 3.08702 -0.00013 0.00000 -0.14037 -0.14011 2.94691 D12 -1.03745 -0.00014 0.00000 -0.14677 -0.14708 -1.18454 D13 0.93282 -0.00011 0.00000 -0.15807 -0.15761 0.77521 D14 -0.06998 -0.00014 0.00001 -0.16831 -0.16781 -0.23779 D15 2.08874 -0.00016 0.00000 -0.17472 -0.17478 1.91395 D16 -2.22418 -0.00013 0.00000 -0.18602 -0.18530 -2.40948 D17 -0.00516 0.00000 0.00000 0.00397 0.00404 -0.00112 D18 3.12816 0.00003 0.00000 0.02000 0.02027 -3.13475 D19 -3.13075 0.00002 0.00000 0.03286 0.03241 -3.09833 D20 0.00257 0.00004 0.00000 0.04889 0.04865 0.05122 D21 0.10182 0.00015 -0.00001 0.18642 0.18664 0.28846 D22 -2.03961 0.00012 -0.00001 0.19069 0.19123 -1.84838 D23 2.24427 0.00018 -0.00001 0.20898 0.20878 2.45305 D24 2.24688 0.00017 -0.00001 0.18171 0.18156 2.42844 D25 0.10544 0.00013 -0.00001 0.18599 0.18615 0.29159 D26 -1.89386 0.00020 -0.00001 0.20428 0.20370 -1.69016 D27 -2.03702 0.00010 -0.00001 0.16351 0.16397 -1.87305 D28 2.10473 0.00007 -0.00001 0.16778 0.16856 2.27329 D29 0.10543 0.00013 -0.00001 0.18608 0.18611 0.29154 D30 0.03117 0.00004 0.00000 0.05368 0.05317 0.08434 D31 -3.11292 0.00004 0.00000 0.03035 0.03011 -3.08281 D32 -3.11852 0.00006 0.00000 0.06937 0.06904 -3.04948 D33 0.02057 0.00006 0.00000 0.04604 0.04599 0.06656 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.329400 0.001800 NO RMS Displacement 0.084599 0.001200 NO Predicted change in Energy=-8.021124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.603442 1.430508 0.657739 2 6 0 1.502714 -1.428746 0.584507 3 1 0 1.417719 -2.512412 0.546945 4 1 0 1.623808 2.517114 0.699973 5 6 0 2.301136 0.770410 -0.506482 6 1 0 3.305404 1.203491 -0.605572 7 1 0 1.795133 1.067274 -1.437260 8 6 0 2.417643 -0.772506 -0.419303 9 1 0 3.452956 -1.055298 -0.177408 10 1 0 2.250361 -1.219262 -1.408648 11 6 0 0.850034 -0.730925 1.525791 12 1 0 0.229285 -1.239299 2.259493 13 6 0 0.941994 0.729329 1.591610 14 1 0 0.436812 1.237788 2.409111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.861965 0.000000 3 H 3.948846 1.087643 0.000000 4 H 1.087616 3.949405 5.036071 0.000000 5 C 1.509277 2.581477 3.559080 2.228291 0.000000 6 H 2.131705 3.405092 4.324302 2.501563 1.098149 7 H 2.134878 3.225393 4.110189 2.588272 1.100234 8 C 2.583837 1.508436 2.227275 3.564345 1.549763 9 H 3.208957 2.126834 2.605773 4.108249 2.183619 10 H 3.421950 2.139048 2.487946 4.335822 2.185241 11 C 2.448046 1.341254 2.110474 3.439543 2.913732 12 H 3.403204 2.112603 2.442543 4.299701 3.997764 13 C 1.342118 2.446620 3.438971 2.110938 2.500188 14 H 2.113167 3.402313 4.300447 2.442701 3.492110 6 7 8 9 10 6 H 0.000000 7 H 1.729503 0.000000 8 C 2.174254 2.192840 0.000000 9 H 2.303742 2.973368 1.100162 0.000000 10 H 2.761843 2.331586 1.098352 1.728893 0.000000 11 C 3.783321 3.592547 2.498503 3.127508 3.287905 12 H 4.861927 4.630134 3.490380 4.045293 4.188127 13 C 3.261617 3.164822 2.911497 3.552358 3.809249 14 H 4.161528 4.082730 3.995611 4.587533 4.888900 11 12 13 14 11 C 0.000000 12 H 1.087241 0.000000 13 C 1.464626 2.197617 0.000000 14 H 2.197007 2.490264 1.087221 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 -0.126582 1.432176 0.018198 2 6 0 -0.140268 -1.429117 -0.042274 3 1 0 -0.165038 -2.514439 -0.108827 4 1 0 -0.143562 2.519528 0.035150 5 6 0 1.222208 0.763077 -0.086630 6 1 0 1.894696 1.209717 0.657819 7 1 0 1.679278 1.036255 -1.049426 8 6 0 1.212740 -0.776167 0.093385 9 1 0 1.624165 -1.038924 1.079308 10 1 0 1.912699 -1.242229 -0.613171 11 6 0 -1.282055 -0.725416 -0.032854 12 1 0 -2.242927 -1.230645 -0.092547 13 6 0 -1.274244 0.736983 0.047500 14 1 0 -2.230106 1.251518 0.107751 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0217381 4.9804137 2.5873567 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.4906040558 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= 130 RedAO= T EigKep= 1.02D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.003638 0.001177 0.003265 Ang= 0.58 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=37451866. 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) = -233.428560135 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 -0.001355303 -0.002021081 0.002157644 2 6 -0.001218975 0.000386341 0.001607712 3 1 0.000376525 -0.000077467 -0.000040265 4 1 0.000852536 0.000010472 0.000020145 5 6 0.001879627 0.003864623 -0.002276726 6 1 -0.000064288 -0.000072772 0.000084274 7 1 -0.002260193 -0.000534665 0.000717804 8 6 0.001705460 -0.003414038 -0.001772188 9 1 0.000051702 0.000114750 0.002010948 10 1 -0.000803753 0.000977570 0.000241722 11 6 0.000065393 -0.001564064 -0.000946878 12 1 0.000022933 -0.000294711 -0.000542737 13 6 0.000525031 0.002177013 -0.000861349 14 1 0.000223305 0.000448029 -0.000400105 ------------------------------------------------------------------- Cartesian Forces: Max 0.003864623 RMS 0.001367767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002408322 RMS 0.000612303 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 12 13 DE= -5.30D-04 DEPred=-8.02D-04 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 7.30D-01 DXNew= 4.9054D-01 2.1907D+00 Trust test= 6.60D-01 RLast= 7.30D-01 DXMaxT set to 4.91D-01 ITU= 1 0 0 0 0 0 0 -1 1 1 1 1 0 Eigenvalues --- -0.12862 0.00006 0.01430 0.01624 0.01890 Eigenvalues --- 0.02011 0.02142 0.02832 0.03488 0.03602 Eigenvalues --- 0.05314 0.09857 0.09905 0.10228 0.11515 Eigenvalues --- 0.12513 0.13676 0.15981 0.15996 0.19954 Eigenvalues --- 0.21801 0.21982 0.24570 0.29588 0.31325 Eigenvalues --- 0.32054 0.32474 0.32570 0.32594 0.34826 Eigenvalues --- 0.34951 0.35072 0.35078 0.35675 0.51727 Eigenvalues --- 0.54242 Eigenvalue 2 is 5.90D-05 Eigenvector: D23 D26 D16 D22 D15 1 -0.28890 -0.27935 0.27393 -0.25915 0.25421 D25 D29 D21 D24 D14 1 -0.24960 -0.24877 -0.24856 -0.23901 0.23870 Use linear search instead of GDIIS. RFO step: Lambda=-1.28780818D-01 EMin=-1.28617639D-01 I= 1 Eig= -1.29D-01 Dot1= 2.75D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.75D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.23D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06445843 RMS(Int)= 0.00375975 Iteration 2 RMS(Cart)= 0.00350414 RMS(Int)= 0.00127626 Iteration 3 RMS(Cart)= 0.00000832 RMS(Int)= 0.00127622 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00127622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05530 0.00003 0.00000 0.00431 0.00431 2.05960 R2 2.85212 0.00010 0.00000 0.01889 0.01960 2.87172 R3 2.53624 -0.00189 0.00000 -0.09530 -0.09543 2.44081 R4 2.05535 0.00005 0.00000 0.00539 0.00539 2.06074 R5 2.85053 0.00056 0.00000 0.04744 0.04756 2.89809 R6 2.53460 -0.00119 0.00000 -0.06672 -0.06741 2.46719 R7 2.07520 -0.00010 0.00000 -0.00689 -0.00689 2.06831 R8 2.07914 0.00029 0.00000 0.01669 0.01669 2.09583 R9 2.92863 0.00241 0.00000 0.19905 0.19976 3.12838 R10 2.07900 0.00046 0.00000 0.02800 0.02800 2.10700 R11 2.07559 -0.00049 0.00000 -0.03020 -0.03020 2.04539 R12 2.05459 -0.00024 0.00000 -0.01544 -0.01544 2.03915 R13 2.76774 0.00154 0.00000 0.11905 0.11816 2.88590 R14 2.05455 -0.00020 0.00000 -0.01300 -0.01300 2.04155 A1 2.04682 -0.00089 0.00000 -0.10691 -0.10731 1.93952 A2 2.09921 0.00002 0.00000 0.02899 0.02867 2.12788 A3 2.13657 0.00087 0.00000 0.07744 0.07807 2.21464 A4 2.04640 -0.00033 0.00000 -0.06782 -0.06754 1.97886 A5 2.09969 0.00023 0.00000 0.03829 0.03861 2.13830 A6 2.13629 0.00010 0.00000 0.03008 0.02938 2.16566 A7 1.89639 0.00022 0.00000 0.01191 0.01168 1.90807 A8 1.89860 -0.00024 0.00000 -0.06417 -0.06693 1.83166 A9 2.01173 -0.00088 0.00000 -0.07443 -0.07444 1.93730 A10 1.81094 0.00059 0.00000 0.11519 0.11488 1.92582 A11 1.90600 0.00017 0.00000 0.01781 0.01678 1.92277 A12 1.92921 0.00030 0.00000 0.01404 0.00712 1.93634 A13 2.00971 -0.00019 0.00000 -0.01910 -0.01959 1.99012 A14 1.88877 -0.00036 0.00000 -0.05323 -0.05312 1.83565 A15 1.90719 0.00004 0.00000 -0.01806 -0.02094 1.88625 A16 1.91668 0.00019 0.00000 0.02820 0.02751 1.94418 A17 1.92073 -0.00042 0.00000 -0.05919 -0.06111 1.85962 A18 1.80989 0.00085 0.00000 0.13828 0.13926 1.94915 A19 2.10383 -0.00052 0.00000 -0.03248 -0.03176 2.07208 A20 2.11730 0.00004 0.00000 -0.00540 -0.00722 2.11008 A21 2.06202 0.00048 0.00000 0.03807 0.03881 2.10083 A22 2.11830 -0.00001 0.00000 -0.01362 -0.01453 2.10377 A23 2.10351 -0.00062 0.00000 -0.03914 -0.03873 2.06478 A24 2.06109 0.00063 0.00000 0.05262 0.05310 2.11420 D1 0.85249 -0.00006 0.00000 -0.02941 -0.02986 0.82264 D2 -1.10806 -0.00074 0.00000 -0.13790 -0.13493 -1.24299 D3 2.99759 -0.00029 0.00000 -0.04940 -0.05035 2.94724 D4 -2.32571 -0.00013 0.00000 -0.04394 -0.04433 -2.37003 D5 1.99693 -0.00081 0.00000 -0.15243 -0.14940 1.84753 D6 -0.18061 -0.00036 0.00000 -0.06392 -0.06482 -0.24543 D7 3.09474 0.00009 0.00000 0.02514 0.02609 3.12082 D8 -0.02069 0.00015 0.00000 0.03102 0.03151 0.01082 D9 -0.00918 0.00018 0.00000 0.04280 0.04455 0.03537 D10 -3.12460 0.00024 0.00000 0.04868 0.04997 -3.07463 D11 2.94691 -0.00009 0.00000 0.02156 0.02150 2.96840 D12 -1.18454 -0.00025 0.00000 0.00367 0.00471 -1.17983 D13 0.77521 0.00058 0.00000 0.12930 0.12913 0.90435 D14 -0.23779 -0.00001 0.00000 0.03698 0.03627 -0.20152 D15 1.91395 -0.00017 0.00000 0.01910 0.01949 1.93344 D16 -2.40948 0.00066 0.00000 0.14473 0.14391 -2.26557 D17 -0.00112 -0.00008 0.00000 -0.02652 -0.02615 -0.02728 D18 -3.13475 -0.00017 0.00000 -0.05554 -0.05516 3.09328 D19 -3.09833 -0.00015 0.00000 -0.03986 -0.03970 -3.13803 D20 0.05122 -0.00024 0.00000 -0.06887 -0.06870 -0.01748 D21 0.28846 0.00022 0.00000 0.01862 0.01817 0.30664 D22 -1.84838 0.00068 0.00000 0.08067 0.08078 -1.76760 D23 2.45305 -0.00021 0.00000 -0.06814 -0.06719 2.38586 D24 2.42844 0.00002 0.00000 -0.00500 -0.00582 2.42262 D25 0.29159 0.00047 0.00000 0.05704 0.05679 0.34838 D26 -1.69016 -0.00042 0.00000 -0.09176 -0.09118 -1.78134 D27 -1.87305 0.00098 0.00000 0.15061 0.15025 -1.72279 D28 2.27329 0.00144 0.00000 0.21265 0.21286 2.48615 D29 0.29154 0.00055 0.00000 0.06385 0.06489 0.35643 D30 0.08434 0.00027 0.00000 0.03646 0.03779 0.12212 D31 -3.08281 0.00019 0.00000 0.02942 0.03084 -3.05197 D32 -3.04948 0.00018 0.00000 0.00843 0.00862 -3.04085 D33 0.06656 0.00010 0.00000 0.00138 0.00168 0.06824 Item Value Threshold Converged? Maximum Force 0.002408 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.230313 0.001800 NO RMS Displacement 0.064275 0.001200 NO Predicted change in Energy=-2.578251D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.615545 1.407363 0.683812 2 6 0 1.507894 -1.446956 0.617212 3 1 0 1.477719 -2.535920 0.567959 4 1 0 1.698405 2.493884 0.705652 5 6 0 2.314105 0.829186 -0.535638 6 1 0 3.305699 1.282035 -0.633659 7 1 0 1.673256 1.114721 -1.394595 8 6 0 2.447419 -0.816721 -0.418178 9 1 0 3.473343 -1.120299 -0.104340 10 1 0 2.192040 -1.216897 -1.390892 11 6 0 0.829090 -0.765294 1.499879 12 1 0 0.194983 -1.298657 2.191129 13 6 0 0.947006 0.755390 1.576150 14 1 0 0.451938 1.315631 2.356004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.857125 0.000000 3 H 3.947391 1.090494 0.000000 4 H 1.089895 3.946433 5.036525 0.000000 5 C 1.519648 2.675792 3.638874 2.165896 0.000000 6 H 2.146639 3.499168 4.400248 2.417794 1.094505 7 H 2.099701 3.261426 4.149341 2.512720 1.109065 8 C 2.617813 1.533602 2.206452 3.575489 1.655469 9 H 3.234451 2.119040 2.537417 4.107166 2.308754 10 H 3.394626 2.133884 2.467219 4.290579 2.220995 11 C 2.450492 1.305581 2.103405 3.465363 2.981772 12 H 3.407719 2.054980 2.410583 4.341692 4.056310 13 C 1.291619 2.466676 3.482934 2.084401 2.516754 14 H 2.039270 3.430792 4.368498 2.380257 3.473599 6 7 8 9 10 6 H 0.000000 7 H 1.808836 0.000000 8 C 2.277686 2.298518 0.000000 9 H 2.465663 3.146488 1.114977 0.000000 10 H 2.838715 2.388638 1.082374 1.818319 0.000000 11 C 3.857089 3.553175 2.510095 3.113137 3.227714 12 H 4.931121 4.568052 3.480548 4.006075 4.101926 13 C 3.274759 3.079267 2.949596 3.567161 3.774038 14 H 4.133179 3.949554 4.028022 4.595209 4.845708 11 12 13 14 11 C 0.000000 12 H 1.079071 0.000000 13 C 1.527154 2.272190 0.000000 14 H 2.281544 2.632055 1.080340 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 1.277389 0.622017 0.046543 2 6 0 -1.412272 -0.339096 -0.025215 3 1 0 -2.429794 -0.729927 -0.058029 4 1 0 2.311232 0.961978 0.105417 5 6 0 1.205309 -0.888141 -0.106951 6 1 0 1.871779 -1.358579 0.622739 7 1 0 1.560376 -1.088093 -1.138441 8 6 0 -0.344215 -1.432329 0.101407 9 1 0 -0.489669 -1.866104 1.118193 10 1 0 -0.520479 -2.165541 -0.675037 11 6 0 -1.150191 0.939483 -0.058249 12 1 0 -1.970614 1.634878 -0.146150 13 6 0 0.285188 1.448924 0.052913 14 1 0 0.499918 2.506243 0.108619 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9819365 4.8106355 2.5417509 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 215.8764849334 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= 130 RedAO= T EigKep= 1.07D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.819914 -0.002715 -0.000831 0.572480 Ang= -69.85 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=37451866. 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) = -233.414547322 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 0.039178329 0.037349837 -0.048324172 2 6 0.026984766 -0.012479116 -0.038552306 3 1 -0.003334808 0.000896470 0.002626029 4 1 -0.003566724 0.001263855 0.006016077 5 6 -0.010745327 -0.039710259 0.017986232 6 1 -0.001510196 -0.000616220 -0.004759452 7 1 0.010367825 -0.004890566 0.000389827 8 6 -0.005300255 0.033045336 0.015373765 9 1 -0.007092971 0.005555384 -0.011561322 10 1 0.006480337 -0.007172476 -0.006946922 11 6 -0.014299300 0.043130610 0.025088984 12 1 -0.004130538 0.002317258 0.006585345 13 6 -0.029277032 -0.054541033 0.029616361 14 1 -0.003754105 -0.004149079 0.006461553 ------------------------------------------------------------------- Cartesian Forces: Max 0.054541033 RMS 0.021343254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055486254 RMS 0.010671953 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 9 11 14 13 ITU= 0 1 0 0 0 0 0 0 -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 -0.92100. Iteration 1 RMS(Cart)= 0.05866010 RMS(Int)= 0.00279187 Iteration 2 RMS(Cart)= 0.00289570 RMS(Int)= 0.00009278 Iteration 3 RMS(Cart)= 0.00000599 RMS(Int)= 0.00009265 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05960 0.00111 -0.00397 0.00000 -0.00397 2.05564 R2 2.87172 -0.00140 -0.01805 0.00000 -0.01811 2.85361 R3 2.44081 0.05549 0.08789 0.00000 0.08790 2.52871 R4 2.06074 -0.00092 -0.00496 0.00000 -0.00496 2.05577 R5 2.89809 -0.00666 -0.04380 0.00000 -0.04381 2.85428 R6 2.46719 0.03801 0.06209 0.00000 0.06214 2.52933 R7 2.06831 -0.00120 0.00634 0.00000 0.00634 2.07466 R8 2.09583 -0.00755 -0.01537 0.00000 -0.01537 2.08046 R9 3.12838 -0.03385 -0.18397 0.00000 -0.18403 2.94435 R10 2.10700 -0.01129 -0.02578 0.00000 -0.02578 2.08122 R11 2.04539 0.00737 0.02781 0.00000 0.02781 2.07320 R12 2.03915 0.00550 0.01422 0.00000 0.01422 2.05337 R13 2.88590 -0.03208 -0.10883 0.00000 -0.10876 2.77715 R14 2.04155 0.00423 0.01198 0.00000 0.01198 2.05352 A1 1.93952 0.01285 0.09883 0.00000 0.09886 2.03838 A2 2.12788 -0.00173 -0.02641 0.00000 -0.02638 2.10151 A3 2.21464 -0.01112 -0.07190 0.00000 -0.07196 2.14268 A4 1.97886 0.00315 0.06220 0.00000 0.06218 2.04104 A5 2.13830 -0.00546 -0.03556 0.00000 -0.03558 2.10272 A6 2.16566 0.00230 -0.02705 0.00000 -0.02701 2.13866 A7 1.90807 -0.00250 -0.01075 0.00000 -0.01074 1.89732 A8 1.83166 0.00115 0.06164 0.00000 0.06186 1.89352 A9 1.93730 0.01263 0.06856 0.00000 0.06857 2.00587 A10 1.92582 -0.00069 -0.10581 0.00000 -0.10579 1.82003 A11 1.92277 -0.00416 -0.01545 0.00000 -0.01539 1.90739 A12 1.93634 -0.00608 -0.00656 0.00000 -0.00607 1.93027 A13 1.99012 0.00238 0.01804 0.00000 0.01808 2.00820 A14 1.83565 0.00427 0.04892 0.00000 0.04892 1.88457 A15 1.88625 -0.00020 0.01928 0.00000 0.01949 1.90575 A16 1.94418 -0.00450 -0.02533 0.00000 -0.02528 1.91890 A17 1.85962 0.00210 0.05628 0.00000 0.05643 1.91605 A18 1.94915 -0.00421 -0.12826 0.00000 -0.12833 1.82082 A19 2.07208 0.00742 0.02925 0.00000 0.02919 2.10127 A20 2.11008 -0.00276 0.00665 0.00000 0.00679 2.11687 A21 2.10083 -0.00466 -0.03574 0.00000 -0.03580 2.06504 A22 2.10377 -0.00330 0.01339 0.00000 0.01345 2.11722 A23 2.06478 0.00921 0.03567 0.00000 0.03564 2.10041 A24 2.11420 -0.00590 -0.04891 0.00000 -0.04894 2.06525 D1 0.82264 -0.00168 0.02750 0.00000 0.02753 0.85017 D2 -1.24299 -0.00027 0.12427 0.00000 0.12406 -1.11893 D3 2.94724 -0.00037 0.04637 0.00000 0.04644 2.99368 D4 -2.37003 -0.00169 0.04083 0.00000 0.04086 -2.32918 D5 1.84753 -0.00028 0.13760 0.00000 0.13738 1.98491 D6 -0.24543 -0.00038 0.05970 0.00000 0.05976 -0.18567 D7 3.12082 -0.00067 -0.02403 0.00000 -0.02410 3.09673 D8 0.01082 -0.00135 -0.02902 0.00000 -0.02906 -0.01823 D9 0.03537 -0.00100 -0.04103 0.00000 -0.04115 -0.00579 D10 -3.07463 -0.00168 -0.04603 0.00000 -0.04612 -3.12075 D11 2.96840 0.00056 -0.01980 0.00000 -0.01979 2.94861 D12 -1.17983 -0.00064 -0.00434 0.00000 -0.00442 -1.18424 D13 0.90435 -0.00338 -0.11893 0.00000 -0.11892 0.78542 D14 -0.20152 0.00011 -0.03341 0.00000 -0.03335 -0.23487 D15 1.93344 -0.00109 -0.01795 0.00000 -0.01798 1.91546 D16 -2.26557 -0.00384 -0.13254 0.00000 -0.13249 -2.39806 D17 -0.02728 -0.00063 0.02409 0.00000 0.02406 -0.00322 D18 3.09328 -0.00095 0.05080 0.00000 0.05077 -3.13914 D19 -3.13803 -0.00029 0.03657 0.00000 0.03655 -3.10148 D20 -0.01748 -0.00060 0.06328 0.00000 0.06326 0.04578 D21 0.30664 0.00108 -0.01674 0.00000 -0.01670 0.28994 D22 -1.76760 -0.00285 -0.07440 0.00000 -0.07440 -1.84200 D23 2.38586 0.00365 0.06188 0.00000 0.06182 2.44768 D24 2.42262 0.00349 0.00536 0.00000 0.00542 2.42804 D25 0.34838 -0.00043 -0.05230 0.00000 -0.05228 0.29610 D26 -1.78134 0.00606 0.08398 0.00000 0.08394 -1.69740 D27 -1.72279 -0.00437 -0.13838 0.00000 -0.13837 -1.86116 D28 2.48615 -0.00829 -0.19604 0.00000 -0.19607 2.29008 D29 0.35643 -0.00180 -0.05977 0.00000 -0.05985 0.29658 D30 0.12212 -0.00152 -0.03480 0.00000 -0.03490 0.08723 D31 -3.05197 -0.00056 -0.02840 0.00000 -0.02851 -3.08048 D32 -3.04085 -0.00170 -0.00794 0.00000 -0.00796 -3.04881 D33 0.06824 -0.00073 -0.00155 0.00000 -0.00157 0.06667 Item Value Threshold Converged? Maximum Force 0.055486 0.000450 NO RMS Force 0.010672 0.000300 NO Maximum Displacement 0.211691 0.001800 NO RMS Displacement 0.059162 0.001200 NO Predicted change in Energy=-2.392992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.604513 1.428799 0.659999 2 6 0 1.503273 -1.430276 0.587196 3 1 0 1.422540 -2.514459 0.548653 4 1 0 1.629696 2.515546 0.700588 5 6 0 2.302326 0.774987 -0.508711 6 1 0 3.305587 1.209658 -0.607850 7 1 0 1.785278 1.071369 -1.434384 8 6 0 2.420061 -0.776061 -0.419215 9 1 0 3.454815 -1.060624 -0.171747 10 1 0 2.245611 -1.219301 -1.407503 11 6 0 0.848383 -0.733639 1.523842 12 1 0 0.226432 -1.244013 2.254175 13 6 0 0.942301 0.731447 1.590473 14 1 0 0.437625 1.244034 2.404981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.861793 0.000000 3 H 3.949025 1.087868 0.000000 4 H 1.087796 3.949475 5.036562 0.000000 5 C 1.510066 2.588955 3.565460 2.223596 0.000000 6 H 2.132866 3.412583 4.330406 2.495188 1.097861 7 H 2.132340 3.228706 4.113658 2.582239 1.100932 8 C 2.586742 1.510418 2.225724 3.565574 1.558083 9 H 3.211331 2.126300 2.600530 4.108652 2.193455 10 H 3.420235 2.138785 2.486248 4.332722 2.188202 11 C 2.448283 1.338466 2.109970 3.441714 2.919105 12 H 3.403590 2.108040 2.439982 4.303146 4.002404 13 C 1.338135 2.448326 3.442662 2.108890 2.501627 14 H 2.107303 3.404685 4.306075 2.437772 3.490948 6 7 8 9 10 6 H 0.000000 7 H 1.735979 0.000000 8 C 2.182389 2.201480 0.000000 9 H 2.316600 2.987809 1.101332 0.000000 10 H 2.768183 2.336621 1.097090 1.736216 0.000000 11 C 3.789243 3.589837 2.499489 3.126569 3.283428 12 H 4.867533 4.625631 3.489699 4.042423 4.181576 13 C 3.262886 3.158467 2.914653 3.553824 3.806822 14 H 4.159752 4.072678 3.998365 4.588509 4.885885 11 12 13 14 11 C 0.000000 12 H 1.086596 0.000000 13 C 1.469604 2.203499 0.000000 14 H 2.203705 2.501544 1.086677 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 -0.073455 1.434671 0.020541 2 6 0 -0.196823 -1.423804 -0.040809 3 1 0 -0.259694 -2.507970 -0.104738 4 1 0 -0.044815 2.521903 0.040705 5 6 0 1.252752 0.720765 -0.088143 6 1 0 1.941828 1.142845 0.655041 7 1 0 1.708550 0.976446 -1.057125 8 6 0 1.183286 -0.825072 0.094025 9 1 0 1.580219 -1.105089 1.082442 10 1 0 1.859541 -1.313650 -0.618419 11 6 0 -1.308572 -0.678505 -0.034851 12 1 0 -2.286109 -1.148892 -0.096867 13 6 0 -1.244289 0.787363 0.047820 14 1 0 -2.176919 1.341900 0.107469 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0061162 4.9784163 2.5835255 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.3460921408 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= 130 RedAO= T EigKep= 1.02D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 -0.000137 -0.000168 0.019044 Ang= -2.18 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.830668 0.002523 0.000721 -0.556762 Ang= 67.67 deg. Keep R1 ints in memory in canonical form, NReq=37451866. 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) = -233.428669450 A.U. after 7 cycles NFock= 7 Conv=0.52D-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 0.001380892 0.000797174 -0.001414710 2 6 0.000736117 -0.000382856 -0.001432834 3 1 0.000093393 0.000017737 0.000182891 4 1 0.000517864 0.000072366 0.000476533 5 6 0.000910266 -0.000334823 -0.000620228 6 1 -0.000176831 -0.000170685 -0.000330619 7 1 -0.001241609 -0.000977079 0.000815699 8 6 0.001051853 0.000260978 -0.000552977 9 1 -0.000596742 0.000624312 0.000927112 10 1 -0.000132027 0.000368205 -0.000215036 11 6 -0.000809185 0.002184751 0.000942257 12 1 -0.000272441 -0.000055231 0.000015907 13 6 -0.001397844 -0.002444174 0.001089594 14 1 -0.000063705 0.000039325 0.000116411 ------------------------------------------------------------------- Cartesian Forces: Max 0.002444174 RMS 0.000863237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001959993 RMS 0.000468599 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 11 14 13 15 ITU= 0 0 1 0 0 0 0 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.01435 0.01611 0.01784 0.02009 Eigenvalues --- 0.02105 0.02554 0.03519 0.03561 0.05324 Eigenvalues --- 0.05504 0.09865 0.10007 0.10319 0.12101 Eigenvalues --- 0.12491 0.15532 0.15992 0.15996 0.21769 Eigenvalues --- 0.21953 0.22024 0.27266 0.31315 0.31771 Eigenvalues --- 0.32476 0.32565 0.32596 0.34035 0.34946 Eigenvalues --- 0.35046 0.35078 0.35326 0.36536 0.54235 Eigenvalues --- 0.61088 RFO step: Lambda=-1.00655469D-03 EMin= 6.05222267D-05 Quartic linear search produced a step of -0.00525. Iteration 1 RMS(Cart)= 0.09774583 RMS(Int)= 0.01597994 Iteration 2 RMS(Cart)= 0.01513911 RMS(Int)= 0.00177668 Iteration 3 RMS(Cart)= 0.00019238 RMS(Int)= 0.00176709 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00176709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05564 0.00010 0.00000 -0.00066 -0.00066 2.05497 R2 2.85361 -0.00001 -0.00001 0.00139 0.00112 2.85473 R3 2.52871 0.00196 0.00004 -0.00265 -0.00135 2.52736 R4 2.05577 -0.00003 0.00000 -0.00084 -0.00085 2.05493 R5 2.85428 -0.00010 -0.00002 0.00247 0.00135 2.85562 R6 2.52933 0.00151 0.00003 -0.00186 -0.00142 2.52792 R7 2.07466 -0.00020 0.00000 -0.00217 -0.00217 2.07249 R8 2.08046 -0.00037 -0.00001 0.00274 0.00273 2.08319 R9 2.94435 -0.00141 -0.00008 -0.00850 -0.01022 2.93413 R10 2.08122 -0.00051 -0.00001 0.00362 0.00361 2.08482 R11 2.07320 0.00007 0.00001 -0.00413 -0.00412 2.06908 R12 2.05337 0.00019 0.00001 -0.00042 -0.00041 2.05296 R13 2.77715 -0.00158 -0.00005 0.00453 0.00607 2.78322 R14 2.05352 0.00014 0.00001 -0.00028 -0.00028 2.05324 A1 2.03838 0.00016 0.00004 0.00723 0.00874 2.04712 A2 2.10151 -0.00011 -0.00001 -0.00071 0.00080 2.10231 A3 2.14268 -0.00005 -0.00003 -0.00736 -0.01065 2.13203 A4 2.04104 -0.00003 0.00003 0.01209 0.01438 2.05542 A5 2.10272 -0.00021 -0.00002 0.00185 0.00413 2.10685 A6 2.13866 0.00024 -0.00001 -0.01507 -0.02003 2.11862 A7 1.89732 0.00005 0.00000 0.01019 0.01199 1.90931 A8 1.89352 -0.00012 0.00003 0.01280 0.01504 1.90856 A9 2.00587 0.00022 0.00003 -0.01753 -0.02405 1.98182 A10 1.82003 0.00049 -0.00005 -0.00394 -0.00486 1.81517 A11 1.90739 -0.00025 -0.00001 -0.01236 -0.01013 1.89726 A12 1.93027 -0.00036 -0.00001 0.01223 0.01381 1.94408 A13 2.00820 0.00000 0.00001 -0.01473 -0.02240 1.98579 A14 1.88457 0.00007 0.00002 -0.00142 0.00080 1.88537 A15 1.90575 0.00000 0.00001 0.02353 0.02607 1.93182 A16 1.91890 -0.00024 -0.00001 -0.00611 -0.00449 1.91441 A17 1.91605 -0.00023 0.00002 0.00217 0.00489 1.92093 A18 1.82082 0.00045 -0.00006 -0.00219 -0.00325 1.81757 A19 2.10127 0.00013 0.00001 0.00154 0.00263 2.10390 A20 2.11687 -0.00022 0.00000 -0.00354 -0.00589 2.11098 A21 2.06504 0.00009 -0.00002 0.00189 0.00297 2.06801 A22 2.11722 -0.00026 0.00001 -0.00258 -0.00399 2.11323 A23 2.10041 0.00016 0.00002 -0.00027 0.00026 2.10067 A24 2.06525 0.00010 -0.00002 0.00215 0.00264 2.06789 D1 0.85017 -0.00017 0.00001 -0.08407 -0.08327 0.76690 D2 -1.11893 -0.00071 0.00006 -0.09111 -0.09160 -1.21053 D3 2.99368 -0.00030 0.00002 -0.10470 -0.10406 2.88962 D4 -2.32918 -0.00024 0.00002 -0.10959 -0.10848 -2.43766 D5 1.98491 -0.00078 0.00006 -0.11663 -0.11682 1.86810 D6 -0.18567 -0.00037 0.00003 -0.13021 -0.12928 -0.31494 D7 3.09673 0.00004 -0.00001 -0.05128 -0.05066 3.04607 D8 -0.01823 0.00004 -0.00001 -0.01991 -0.01979 -0.03803 D9 -0.00579 0.00011 -0.00002 -0.02503 -0.02482 -0.03061 D10 -3.12075 0.00011 -0.00002 0.00634 0.00604 -3.11470 D11 2.94861 -0.00003 -0.00001 -0.17805 -0.17769 2.77092 D12 -1.18424 -0.00029 0.00000 -0.19733 -0.19804 -1.38228 D13 0.78542 0.00027 -0.00005 -0.18888 -0.18819 0.59723 D14 -0.23487 -0.00001 -0.00002 -0.20887 -0.20808 -0.44295 D15 1.91546 -0.00028 -0.00001 -0.22815 -0.22844 1.68702 D16 -2.39806 0.00028 -0.00006 -0.21970 -0.21858 -2.61664 D17 -0.00322 -0.00013 0.00001 0.00446 0.00452 0.00130 D18 -3.13914 -0.00025 0.00002 0.02540 0.02562 -3.11352 D19 -3.10148 -0.00015 0.00002 0.03612 0.03559 -3.06589 D20 0.04578 -0.00027 0.00003 0.05706 0.05669 0.10247 D21 0.28994 0.00027 -0.00001 0.23431 0.23381 0.52375 D22 -1.84200 0.00037 -0.00003 0.25160 0.25191 -1.59009 D23 2.44768 0.00009 0.00003 0.25642 0.25559 2.70327 D24 2.42804 0.00030 0.00000 0.22565 0.22513 2.65317 D25 0.29610 0.00040 -0.00002 0.24293 0.24323 0.53933 D26 -1.69740 0.00012 0.00004 0.24775 0.24691 -1.45049 D27 -1.86116 0.00055 -0.00006 0.22063 0.22104 -1.64012 D28 2.29008 0.00065 -0.00009 0.23791 0.23914 2.52922 D29 0.29658 0.00037 -0.00003 0.24273 0.24282 0.53940 D30 0.08723 0.00015 -0.00002 0.07021 0.06958 0.15681 D31 -3.08048 0.00014 -0.00001 0.03942 0.03925 -3.04123 D32 -3.04881 0.00004 0.00000 0.09073 0.09026 -2.95856 D33 0.06667 0.00003 0.00000 0.05994 0.05992 0.12659 Item Value Threshold Converged? Maximum Force 0.001960 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.413663 0.001800 NO RMS Displacement 0.109485 0.001200 NO Predicted change in Energy=-8.490519D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.639757 1.422755 0.673509 2 6 0 1.455693 -1.425010 0.539681 3 1 0 1.305434 -2.497315 0.439350 4 1 0 1.684295 2.507983 0.726727 5 6 0 2.247389 0.763359 -0.542252 6 1 0 3.214279 1.230589 -0.764960 7 1 0 1.631075 0.990735 -1.427518 8 6 0 2.459513 -0.765925 -0.377635 9 1 0 3.468340 -0.960060 0.024513 10 1 0 2.464512 -1.252159 -1.358647 11 6 0 0.831927 -0.734671 1.500843 12 1 0 0.165860 -1.236258 2.197251 13 6 0 1.004174 0.723198 1.619739 14 1 0 0.556193 1.230245 2.469893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.856843 0.000000 3 H 3.941262 1.087420 0.000000 4 H 1.087445 3.944069 5.027836 0.000000 5 C 1.510660 2.566383 3.533103 2.229596 0.000000 6 H 2.141318 3.441935 4.357903 2.489522 1.096713 7 H 2.145001 3.120329 3.969601 2.635459 1.102378 8 C 2.562660 1.511131 2.235414 3.541053 1.552677 9 H 3.072900 2.128925 2.685779 3.962732 2.186805 10 H 3.459052 2.156674 2.475211 4.369919 2.185396 11 C 2.447766 1.337717 2.111371 3.441017 2.902045 12 H 3.400663 2.108752 2.445221 4.299701 3.979460 13 C 1.337421 2.446465 3.443222 2.108434 2.494274 14 H 2.106696 3.403704 4.310356 2.438003 3.485849 6 7 8 9 10 6 H 0.000000 7 H 1.732930 0.000000 8 C 2.169276 2.207808 0.000000 9 H 2.342382 3.047874 1.103242 0.000000 10 H 2.660573 2.393728 1.094912 1.733818 0.000000 11 C 3.830368 3.491556 2.485698 3.030021 3.333139 12 H 4.914558 4.499477 3.480243 3.962757 4.234201 13 C 3.290714 3.122556 2.885308 3.383817 3.860752 14 H 4.186849 4.050006 3.964309 4.388385 4.945880 11 12 13 14 11 C 0.000000 12 H 1.086378 0.000000 13 C 1.472816 2.208111 0.000000 14 H 2.208163 2.512037 1.086530 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 0.076145 1.430859 0.026916 2 6 0 -0.329441 -1.395032 -0.079813 3 1 0 -0.489157 -2.462154 -0.214810 4 1 0 0.214056 2.509316 0.048073 5 6 0 1.309452 0.578342 -0.158186 6 1 0 2.116137 0.961804 0.478207 7 1 0 1.693390 0.709020 -1.183248 8 6 0 1.082735 -0.921198 0.174657 9 1 0 1.318712 -1.106049 1.236395 10 1 0 1.802561 -1.540033 -0.370985 11 6 0 -1.363660 -0.546880 -0.057140 12 1 0 -2.380163 -0.912511 -0.172261 13 6 0 -1.151092 0.903050 0.090184 14 1 0 -2.020371 1.545761 0.198923 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0286769 4.9976855 2.6189936 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.8218342952 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= 130 RedAO= T EigKep= 1.18D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998738 0.005280 0.001164 0.049933 Ang= 5.76 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=37451866. 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) = -233.429607234 A.U. after 11 cycles NFock= 11 Conv=0.52D-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 0.002335627 0.002176453 -0.004007538 2 6 0.002984187 -0.002343198 -0.002741954 3 1 0.000398388 -0.000204956 0.000620986 4 1 0.001198476 0.000198941 0.000881497 5 6 0.002655283 -0.001142403 -0.000512848 6 1 0.000305008 0.000360141 0.000166544 7 1 -0.002378252 -0.001920753 0.001735614 8 6 0.000890499 0.001527341 -0.000834119 9 1 -0.001296973 0.001316220 0.001472788 10 1 -0.001523568 0.000174976 -0.001049681 11 6 -0.001732105 0.005079465 0.001526245 12 1 -0.000650067 0.000211047 0.000075190 13 6 -0.002948643 -0.005352618 0.002398814 14 1 -0.000237859 -0.000080656 0.000268462 ------------------------------------------------------------------- Cartesian Forces: Max 0.005352618 RMS 0.001951371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004377886 RMS 0.001015604 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 -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -9.38D-04 DEPred=-8.49D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 9.31D-01 DXNew= 8.2499D-01 2.7942D+00 Trust test= 1.10D+00 RLast= 9.31D-01 DXMaxT set to 8.25D-01 ITU= 1 0 0 1 0 0 0 0 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00022 0.01448 0.01544 0.01785 0.02011 Eigenvalues --- 0.02086 0.02497 0.03627 0.03768 0.05363 Eigenvalues --- 0.05726 0.09649 0.09838 0.10180 0.12021 Eigenvalues --- 0.12353 0.15654 0.15967 0.15989 0.21227 Eigenvalues --- 0.21979 0.22273 0.26839 0.31231 0.31971 Eigenvalues --- 0.32496 0.32567 0.32594 0.34347 0.34947 Eigenvalues --- 0.35055 0.35078 0.35625 0.35945 0.54070 Eigenvalues --- 0.61007 RFO step: Lambda=-7.27033742D-04 EMin= 2.21744079D-04 Quartic linear search produced a step of 0.45573. Iteration 1 RMS(Cart)= 0.09470728 RMS(Int)= 0.00707861 Iteration 2 RMS(Cart)= 0.00716628 RMS(Int)= 0.00217942 Iteration 3 RMS(Cart)= 0.00004281 RMS(Int)= 0.00217900 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05497 0.00029 -0.00030 0.00070 0.00040 2.05537 R2 2.85473 -0.00063 0.00051 0.00058 0.00046 2.85520 R3 2.52736 0.00438 -0.00061 0.00458 0.00526 2.53262 R4 2.05493 0.00009 -0.00039 -0.00029 -0.00068 2.05425 R5 2.85562 -0.00059 0.00061 0.00250 0.00203 2.85766 R6 2.52792 0.00351 -0.00065 0.00383 0.00399 2.53191 R7 2.07249 0.00039 -0.00099 -0.00255 -0.00354 2.06894 R8 2.08319 -0.00046 0.00125 -0.00192 -0.00067 2.08252 R9 2.93413 -0.00272 -0.00466 -0.01052 -0.01719 2.91694 R10 2.08482 -0.00088 0.00164 -0.00275 -0.00110 2.08372 R11 2.06908 0.00086 -0.00188 -0.00228 -0.00415 2.06493 R12 2.05296 0.00035 -0.00019 0.00050 0.00032 2.05327 R13 2.78322 -0.00319 0.00277 -0.00418 0.00055 2.78377 R14 2.05324 0.00027 -0.00013 0.00030 0.00017 2.05341 A1 2.04712 0.00051 0.00398 0.00521 0.01130 2.05842 A2 2.10231 0.00012 0.00037 -0.00199 0.00059 2.10290 A3 2.13203 -0.00063 -0.00485 -0.00378 -0.01327 2.11876 A4 2.05542 0.00045 0.00655 0.00728 0.01641 2.07183 A5 2.10685 0.00000 0.00188 -0.00174 0.00276 2.10961 A6 2.11862 -0.00043 -0.00913 -0.00542 -0.01996 2.09866 A7 1.90931 -0.00028 0.00546 0.01049 0.01830 1.92761 A8 1.90856 -0.00054 0.00685 0.00216 0.01144 1.92000 A9 1.98182 0.00064 -0.01096 -0.01409 -0.03343 1.94838 A10 1.81517 0.00118 -0.00222 0.01456 0.01108 1.82625 A11 1.89726 -0.00008 -0.00462 -0.00212 -0.00365 1.89360 A12 1.94408 -0.00086 0.00629 -0.00811 0.00005 1.94413 A13 1.98579 0.00080 -0.01021 -0.01152 -0.03090 1.95489 A14 1.88537 -0.00009 0.00037 0.00481 0.00722 1.89259 A15 1.93182 -0.00067 0.01188 0.00815 0.02308 1.95490 A16 1.91441 -0.00107 -0.00205 -0.01060 -0.01091 1.90349 A17 1.92093 -0.00023 0.00223 -0.00459 0.00118 1.92211 A18 1.81757 0.00129 -0.00148 0.01613 0.01331 1.83088 A19 2.10390 0.00036 0.00120 0.00030 0.00274 2.10665 A20 2.11098 -0.00003 -0.00268 -0.00349 -0.00878 2.10219 A21 2.06801 -0.00033 0.00135 0.00347 0.00609 2.07409 A22 2.11323 -0.00021 -0.00182 -0.00472 -0.00850 2.10473 A23 2.10067 0.00035 0.00012 -0.00057 0.00045 2.10112 A24 2.06789 -0.00013 0.00120 0.00544 0.00751 2.07540 D1 0.76690 -0.00047 -0.03795 -0.06496 -0.10178 0.66512 D2 -1.21053 -0.00143 -0.04175 -0.08900 -0.13159 -1.34212 D3 2.88962 -0.00034 -0.04742 -0.06966 -0.11612 2.77349 D4 -2.43766 -0.00051 -0.04944 -0.07509 -0.12295 -2.56061 D5 1.86810 -0.00146 -0.05324 -0.09914 -0.15276 1.71534 D6 -0.31494 -0.00038 -0.05891 -0.07979 -0.13729 -0.45224 D7 3.04607 0.00026 -0.02309 0.00422 -0.01797 3.02809 D8 -0.03803 0.00015 -0.00902 0.00085 -0.00800 -0.04603 D9 -0.03061 0.00029 -0.01131 0.01442 0.00337 -0.02724 D10 -3.11470 0.00017 0.00275 0.01105 0.01334 -3.10136 D11 2.77092 0.00035 -0.08098 -0.05313 -0.13349 2.63743 D12 -1.38228 -0.00055 -0.09025 -0.07076 -0.16206 -1.54435 D13 0.59723 0.00059 -0.08576 -0.04472 -0.12947 0.46777 D14 -0.44295 0.00070 -0.09483 -0.05134 -0.14489 -0.58784 D15 1.68702 -0.00020 -0.10411 -0.06898 -0.17345 1.51357 D16 -2.61664 0.00094 -0.09962 -0.04293 -0.14086 -2.75750 D17 0.00130 -0.00033 0.00206 -0.00226 -0.00015 0.00115 D18 -3.11352 -0.00060 0.01167 -0.01447 -0.00246 -3.11598 D19 -3.06589 -0.00071 0.01622 -0.00446 0.01096 -3.05493 D20 0.10247 -0.00097 0.02583 -0.01668 0.00865 0.11112 D21 0.52375 0.00007 0.10655 0.09372 0.19928 0.72302 D22 -1.59009 0.00042 0.11480 0.10313 0.21806 -1.37203 D23 2.70327 -0.00040 0.11648 0.09224 0.20757 2.91084 D24 2.65317 0.00008 0.10260 0.09615 0.19795 2.85112 D25 0.53933 0.00043 0.11085 0.10556 0.21673 0.75606 D26 -1.45049 -0.00039 0.11253 0.09467 0.20624 -1.24425 D27 -1.64012 0.00098 0.10073 0.10804 0.20919 -1.43093 D28 2.52922 0.00133 0.10898 0.11745 0.22798 2.75720 D29 0.53940 0.00051 0.11066 0.10656 0.21748 0.75689 D30 0.15681 0.00012 0.03171 0.03798 0.06871 0.22552 D31 -3.04123 0.00025 0.01789 0.04110 0.05867 -2.98256 D32 -2.95856 -0.00015 0.04113 0.02605 0.06649 -2.89207 D33 0.12659 -0.00003 0.02731 0.02918 0.05645 0.18304 Item Value Threshold Converged? Maximum Force 0.004378 0.000450 NO RMS Force 0.001016 0.000300 NO Maximum Displacement 0.330006 0.001800 NO RMS Displacement 0.097974 0.001200 NO Predicted change in Energy=-9.357293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.683932 1.411789 0.685242 2 6 0 1.429258 -1.416744 0.500310 3 1 0 1.236808 -2.476750 0.355207 4 1 0 1.770312 2.493351 0.761108 5 6 0 2.199819 0.746706 -0.569493 6 1 0 3.118935 1.234178 -0.910472 7 1 0 1.484478 0.892633 -1.394988 8 6 0 2.496049 -0.750593 -0.339313 9 1 0 3.462763 -0.850509 0.181585 10 1 0 2.639144 -1.257149 -1.296888 11 6 0 0.806586 -0.731200 1.468531 12 1 0 0.097307 -1.223191 2.128417 13 6 0 1.050127 0.711910 1.636351 14 1 0 0.652926 1.213036 2.514899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.845990 0.000000 3 H 3.928050 1.087062 0.000000 4 H 1.087655 3.933596 5.015106 0.000000 5 C 1.510905 2.533527 3.489001 2.237352 0.000000 6 H 2.153389 3.445679 4.349176 2.489675 1.094838 7 H 2.153291 2.988048 3.804900 2.700509 1.102021 8 C 2.526884 1.512206 2.246701 3.501541 1.543580 9 H 2.921626 2.134796 2.762188 3.792313 2.170309 10 H 3.458974 2.172375 2.486641 4.365371 2.176590 11 C 2.444521 1.339830 2.114599 3.439032 2.877298 12 H 3.397536 2.112412 2.452376 4.298972 3.947121 13 C 1.340205 2.442437 3.441473 2.111456 2.487720 14 H 2.109531 3.402500 4.315056 2.442035 3.481926 6 7 8 9 10 6 H 0.000000 7 H 1.738637 0.000000 8 C 2.157203 2.199527 0.000000 9 H 2.378387 3.072091 1.102658 0.000000 10 H 2.566365 2.442221 1.092714 1.740571 0.000000 11 C 3.856077 3.360969 2.474462 2.953937 3.358933 12 H 4.940014 4.337665 3.473759 3.905809 4.265536 13 C 3.322505 3.067628 2.851816 3.221539 3.873765 14 H 4.220760 4.010156 3.924215 4.194968 4.957478 11 12 13 14 11 C 0.000000 12 H 1.086545 0.000000 13 C 1.473106 2.212376 0.000000 14 H 2.213267 2.528494 1.086620 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 0.149780 1.417377 0.039537 2 6 0 -0.378515 -1.375893 -0.095396 3 1 0 -0.572553 -2.431363 -0.268704 4 1 0 0.341325 2.487060 0.085169 5 6 0 1.320212 0.499279 -0.225073 6 1 0 2.214156 0.859983 0.293992 7 1 0 1.588003 0.528147 -1.293672 8 6 0 1.029961 -0.942429 0.243829 9 1 0 1.158068 -0.998046 1.337607 10 1 0 1.778197 -1.627646 -0.161937 11 6 0 -1.379657 -0.485532 -0.084722 12 1 0 -2.405918 -0.802711 -0.248328 13 6 0 -1.102600 0.946871 0.119007 14 1 0 -1.936358 1.626536 0.272780 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0689833 5.0183244 2.6689463 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5065916755 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= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999733 0.006257 -0.000341 0.022251 Ang= 2.65 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=37451866. 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) = -233.430242998 A.U. after 11 cycles NFock= 11 Conv=0.82D-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 0.000477035 0.003464733 -0.003830596 2 6 0.003818413 -0.003379104 -0.001601593 3 1 0.000429270 -0.000324349 0.000645229 4 1 0.001321863 -0.000099983 0.001021956 5 6 0.004256527 -0.001769675 0.001006713 6 1 0.000766688 0.001691475 0.000357142 7 1 -0.002482956 -0.001525502 0.001655407 8 6 -0.001383027 0.002350593 -0.001045217 9 1 -0.000864468 0.000667979 0.001296233 10 1 -0.001977534 -0.001316238 -0.001646913 11 6 -0.000829643 0.005009994 0.000889251 12 1 -0.000675905 0.000532061 0.000034242 13 6 -0.002621133 -0.004909962 0.000888343 14 1 -0.000235130 -0.000392022 0.000329802 ------------------------------------------------------------------- Cartesian Forces: Max 0.005009994 RMS 0.002042488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003322818 RMS 0.001036494 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 -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -6.36D-04 DEPred=-9.36D-04 R= 6.79D-01 TightC=F SS= 1.41D+00 RLast= 8.09D-01 DXNew= 1.3875D+00 2.4261D+00 Trust test= 6.79D-01 RLast= 8.09D-01 DXMaxT set to 1.39D+00 ITU= 1 1 0 0 1 0 0 0 0 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00164 0.00934 0.01465 0.01659 0.02008 Eigenvalues --- 0.02032 0.02328 0.03771 0.04050 0.04978 Eigenvalues --- 0.05456 0.09233 0.09582 0.10133 0.11917 Eigenvalues --- 0.12072 0.15419 0.15943 0.15976 0.20606 Eigenvalues --- 0.21231 0.22019 0.26797 0.31109 0.31485 Eigenvalues --- 0.32478 0.32548 0.32619 0.32764 0.34817 Eigenvalues --- 0.34961 0.35077 0.35097 0.35553 0.53585 Eigenvalues --- 0.53887 RFO step: Lambda=-1.10217299D-03 EMin= 1.63773183D-03 Quartic linear search produced a step of -0.03476. Iteration 1 RMS(Cart)= 0.03109411 RMS(Int)= 0.00062178 Iteration 2 RMS(Cart)= 0.00073372 RMS(Int)= 0.00016620 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00016620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05537 0.00008 -0.00001 0.00106 0.00104 2.05641 R2 2.85520 -0.00056 -0.00002 0.00019 0.00025 2.85545 R3 2.53262 0.00332 -0.00018 0.00787 0.00775 2.54037 R4 2.05425 0.00015 0.00002 0.00017 0.00019 2.05444 R5 2.85766 -0.00117 -0.00007 0.00312 0.00295 2.86060 R6 2.53191 0.00284 -0.00014 0.00800 0.00774 2.53966 R7 2.06894 0.00129 0.00012 0.00010 0.00022 2.06917 R8 2.08252 0.00017 0.00002 -0.00289 -0.00287 2.07965 R9 2.91694 -0.00124 0.00060 -0.00728 -0.00659 2.91035 R10 2.08372 -0.00021 0.00004 -0.00480 -0.00477 2.07896 R11 2.06493 0.00179 0.00014 0.00200 0.00215 2.06708 R12 2.05327 0.00022 -0.00001 0.00095 0.00094 2.05421 R13 2.78377 -0.00298 -0.00002 -0.01224 -0.01228 2.77149 R14 2.05341 0.00017 -0.00001 0.00057 0.00057 2.05398 A1 2.05842 0.00115 -0.00039 0.00414 0.00381 2.06224 A2 2.10290 0.00049 -0.00002 -0.00249 -0.00245 2.10045 A3 2.11876 -0.00163 0.00046 -0.00112 -0.00081 2.11795 A4 2.07183 0.00079 -0.00057 0.00063 0.00017 2.07200 A5 2.10961 0.00044 -0.00010 -0.00587 -0.00587 2.10374 A6 2.09866 -0.00118 0.00069 0.00770 0.00768 2.10634 A7 1.92761 -0.00085 -0.00064 0.00801 0.00743 1.93504 A8 1.92000 -0.00113 -0.00040 -0.01528 -0.01614 1.90386 A9 1.94838 0.00110 0.00116 -0.00059 0.00028 1.94867 A10 1.82625 0.00115 -0.00039 0.02667 0.02650 1.85274 A11 1.89360 0.00077 0.00013 0.01168 0.01180 1.90540 A12 1.94413 -0.00104 0.00000 -0.02826 -0.02845 1.91568 A13 1.95489 0.00122 0.00107 0.00467 0.00544 1.96033 A14 1.89259 -0.00048 -0.00025 0.00229 0.00207 1.89466 A15 1.95490 -0.00149 -0.00080 -0.01010 -0.01073 1.94418 A16 1.90349 -0.00121 0.00038 -0.01721 -0.01667 1.88683 A17 1.92211 0.00069 -0.00004 -0.00593 -0.00597 1.91614 A18 1.83088 0.00122 -0.00046 0.02739 0.02691 1.85780 A19 2.10665 0.00025 -0.00010 -0.00146 -0.00147 2.10518 A20 2.10219 0.00069 0.00031 0.00200 0.00169 2.10388 A21 2.07409 -0.00093 -0.00021 0.00014 0.00001 2.07410 A22 2.10473 0.00064 0.00030 -0.00261 -0.00270 2.10203 A23 2.10112 0.00023 -0.00002 -0.00011 -0.00014 2.10098 A24 2.07540 -0.00085 -0.00026 0.00452 0.00424 2.07964 D1 0.66512 -0.00100 0.00354 -0.07292 -0.06946 0.59566 D2 -1.34212 -0.00125 0.00457 -0.10099 -0.09639 -1.43851 D3 2.77349 0.00014 0.00404 -0.05304 -0.04906 2.72443 D4 -2.56061 -0.00077 0.00427 -0.06590 -0.06171 -2.62231 D5 1.71534 -0.00103 0.00531 -0.09397 -0.08864 1.62670 D6 -0.45224 0.00036 0.00477 -0.04602 -0.04131 -0.49355 D7 3.02809 0.00057 0.00062 0.05066 0.05123 3.07932 D8 -0.04603 0.00023 0.00028 0.01891 0.01914 -0.02689 D9 -0.02724 0.00031 -0.00012 0.04314 0.04301 0.01577 D10 -3.10136 -0.00003 -0.00046 0.01140 0.01092 -3.09044 D11 2.63743 0.00089 0.00464 0.03187 0.03639 2.67382 D12 -1.54435 -0.00018 0.00563 0.01486 0.02038 -1.52397 D13 0.46777 0.00018 0.00450 0.04387 0.04829 0.51606 D14 -0.58784 0.00158 0.00504 0.06483 0.06980 -0.51804 D15 1.51357 0.00052 0.00603 0.04782 0.05379 1.56735 D16 -2.75750 0.00087 0.00490 0.07683 0.08170 -2.67580 D17 0.00115 -0.00025 0.00001 -0.00660 -0.00673 -0.00558 D18 -3.11598 -0.00034 0.00009 -0.03922 -0.03930 3.12790 D19 -3.05493 -0.00098 -0.00038 -0.04062 -0.04106 -3.09599 D20 0.11112 -0.00106 -0.00030 -0.07324 -0.07363 0.03750 D21 0.72302 -0.00054 -0.00693 -0.00707 -0.01409 0.70894 D22 -1.37203 0.00010 -0.00758 -0.00141 -0.00899 -1.38103 D23 2.91084 -0.00107 -0.00722 -0.02131 -0.02857 2.88227 D24 2.85112 -0.00038 -0.00688 0.01048 0.00357 2.85469 D25 0.75606 0.00026 -0.00753 0.01613 0.00866 0.76472 D26 -1.24425 -0.00090 -0.00717 -0.00376 -0.01092 -1.25517 D27 -1.43093 0.00089 -0.00727 0.03397 0.02648 -1.40445 D28 2.75720 0.00153 -0.00793 0.03963 0.03157 2.78877 D29 0.75689 0.00036 -0.00756 0.01973 0.01199 0.76888 D30 0.22552 -0.00019 -0.00239 0.01775 0.01527 0.24079 D31 -2.98256 0.00018 -0.00204 0.04886 0.04681 -2.93575 D32 -2.89207 -0.00028 -0.00231 -0.01425 -0.01671 -2.90877 D33 0.18304 0.00009 -0.00196 0.01686 0.01483 0.19787 Item Value Threshold Converged? Maximum Force 0.003323 0.000450 NO RMS Force 0.001036 0.000300 NO Maximum Displacement 0.111052 0.001800 NO RMS Displacement 0.031075 0.001200 NO Predicted change in Energy=-5.912860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.699999 1.408812 0.692598 2 6 0 1.452365 -1.419082 0.515428 3 1 0 1.281720 -2.485947 0.394587 4 1 0 1.829078 2.484442 0.795311 5 6 0 2.206629 0.746976 -0.567773 6 1 0 3.113225 1.242054 -0.930965 7 1 0 1.454607 0.863725 -1.362719 8 6 0 2.501376 -0.748199 -0.345372 9 1 0 3.475192 -0.833344 0.159338 10 1 0 2.607632 -1.252207 -1.310357 11 6 0 0.785671 -0.722702 1.451758 12 1 0 0.063005 -1.214719 2.097772 13 6 0 1.028250 0.713125 1.626372 14 1 0 0.629695 1.214532 2.504516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.844240 0.000000 3 H 3.928475 1.087162 0.000000 4 H 1.088206 3.931635 5.016468 0.000000 5 C 1.511038 2.536543 3.497626 2.240386 0.000000 6 H 2.158929 3.454295 4.359987 2.484470 1.094955 7 H 2.140482 2.956121 3.786596 2.724710 1.100503 8 C 2.524338 1.513765 2.248303 3.493295 1.540093 9 H 2.909113 2.135818 2.756402 3.757906 2.152988 10 H 3.452050 2.167021 2.487366 4.359189 2.170016 11 C 2.440425 1.343928 2.114878 3.435899 2.873602 12 H 3.396642 2.115632 2.449924 4.301071 3.943159 13 C 1.344307 2.441389 3.437383 2.114132 2.490782 14 H 2.113373 3.401351 4.309348 2.443885 3.484866 6 7 8 9 10 6 H 0.000000 7 H 1.755152 0.000000 8 C 2.162957 2.174630 0.000000 9 H 2.372142 3.046221 1.100136 0.000000 10 H 2.573111 2.410265 1.093851 1.757302 0.000000 11 C 3.867189 3.299319 2.484748 2.985986 3.351000 12 H 4.951043 4.269834 3.483138 3.942841 4.253455 13 C 3.341685 3.023099 2.862401 3.245193 3.870576 14 H 4.239247 3.969768 3.934128 4.217880 4.954826 11 12 13 14 11 C 0.000000 12 H 1.087042 0.000000 13 C 1.466607 2.206921 0.000000 14 H 2.210318 2.527417 1.086919 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 0.036481 1.422005 0.055811 2 6 0 -0.266682 -1.403471 -0.064522 3 1 0 -0.383416 -2.475319 -0.203934 4 1 0 0.144116 2.500729 0.150468 5 6 0 1.274248 0.604415 -0.231792 6 1 0 2.152309 1.041665 0.254775 7 1 0 1.478921 0.629585 -1.312802 8 6 0 1.112245 -0.854702 0.233633 9 1 0 1.274093 -0.886613 1.321330 10 1 0 1.893983 -1.475148 -0.214076 11 6 0 -1.335942 -0.590039 -0.098483 12 1 0 -2.331464 -0.991149 -0.270845 13 6 0 -1.180802 0.853847 0.106602 14 1 0 -2.065836 1.463921 0.267589 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0779984 5.0116671 2.6676587 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5121110333 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= 130 RedAO= T EigKep= 1.34D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999171 0.000726 -0.002431 -0.040639 Ang= 4.67 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=37451866. 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) = -233.430768416 A.U. after 11 cycles NFock= 11 Conv=0.35D-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 -0.000735890 0.002905712 0.000524253 2 6 -0.000827561 0.000122225 -0.000912142 3 1 0.000511820 -0.000139588 0.000085023 4 1 0.000455808 -0.000446665 0.000374089 5 6 -0.000285496 -0.002555078 0.001687787 6 1 -0.000345377 0.001157932 -0.000354659 7 1 -0.001296076 0.001008200 -0.000365918 8 6 -0.000799354 0.002065594 0.001663271 9 1 0.001228655 -0.002277882 0.000638791 10 1 0.000090607 -0.001352732 -0.000135557 11 6 0.001206530 -0.000497569 -0.000802104 12 1 0.000158063 0.000133195 0.000155514 13 6 0.000833270 0.000422063 -0.002656914 14 1 -0.000194999 -0.000545406 0.000098567 ------------------------------------------------------------------- Cartesian Forces: Max 0.002905712 RMS 0.001121513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002077219 RMS 0.000774960 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 Update second derivatives using D2CorX and points 17 18 DE= -5.25D-04 DEPred=-5.91D-04 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 2.3334D+00 8.0380D-01 Trust test= 8.89D-01 RLast= 2.68D-01 DXMaxT set to 1.39D+00 ITU= 1 1 1 0 0 1 0 0 0 0 0 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00869 0.01475 0.01710 0.02004 Eigenvalues --- 0.02056 0.02338 0.03794 0.04006 0.05494 Eigenvalues --- 0.05694 0.09326 0.09457 0.10447 0.11880 Eigenvalues --- 0.12162 0.15245 0.15974 0.16022 0.20066 Eigenvalues --- 0.21083 0.22020 0.27139 0.30481 0.31231 Eigenvalues --- 0.32537 0.32563 0.32630 0.33094 0.34933 Eigenvalues --- 0.35032 0.35078 0.35135 0.36002 0.53892 Eigenvalues --- 0.55360 RFO step: Lambda=-2.75537504D-04 EMin= 1.63223253D-03 Quartic linear search produced a step of -0.04963. Iteration 1 RMS(Cart)= 0.01407135 RMS(Int)= 0.00013263 Iteration 2 RMS(Cart)= 0.00013889 RMS(Int)= 0.00003347 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05641 -0.00035 -0.00005 -0.00096 -0.00102 2.05539 R2 2.85545 -0.00022 -0.00001 0.00096 0.00094 2.85639 R3 2.54037 -0.00150 -0.00038 -0.00101 -0.00139 2.53898 R4 2.05444 0.00005 -0.00001 -0.00004 -0.00005 2.05439 R5 2.86060 -0.00175 -0.00015 -0.00306 -0.00320 2.85740 R6 2.53966 -0.00140 -0.00038 -0.00079 -0.00117 2.53849 R7 2.06917 0.00035 -0.00001 0.00153 0.00152 2.07069 R8 2.07965 0.00126 0.00014 0.00366 0.00380 2.08345 R9 2.91035 0.00170 0.00033 -0.00019 0.00012 2.91047 R10 2.07896 0.00156 0.00024 0.00412 0.00435 2.08331 R11 2.06708 0.00075 -0.00011 0.00304 0.00293 2.07001 R12 2.05421 -0.00007 -0.00005 0.00013 0.00008 2.05429 R13 2.77149 0.00030 0.00061 -0.00098 -0.00036 2.77112 R14 2.05398 -0.00010 -0.00003 -0.00002 -0.00005 2.05393 A1 2.06224 0.00117 -0.00019 0.00696 0.00677 2.06901 A2 2.10045 0.00092 0.00012 0.00585 0.00596 2.10641 A3 2.11795 -0.00208 0.00004 -0.01224 -0.01222 2.10573 A4 2.07200 0.00000 -0.00001 0.00041 0.00038 2.07237 A5 2.10374 0.00066 0.00029 0.00445 0.00472 2.10846 A6 2.10634 -0.00067 -0.00038 -0.00527 -0.00563 2.10071 A7 1.93504 -0.00104 -0.00037 0.00064 0.00024 1.93528 A8 1.90386 -0.00087 0.00080 -0.00991 -0.00903 1.89482 A9 1.94867 0.00110 -0.00001 0.00174 0.00163 1.95030 A10 1.85274 -0.00014 -0.00132 -0.00061 -0.00196 1.85078 A11 1.90540 0.00049 -0.00059 0.00965 0.00909 1.91449 A12 1.91568 0.00040 0.00141 -0.00171 -0.00028 1.91539 A13 1.96033 -0.00038 -0.00027 -0.00482 -0.00513 1.95520 A14 1.89466 -0.00053 -0.00010 -0.00172 -0.00177 1.89289 A15 1.94418 -0.00092 0.00053 -0.00789 -0.00737 1.93680 A16 1.88683 0.00152 0.00083 0.01267 0.01346 1.90029 A17 1.91614 0.00099 0.00030 0.00564 0.00594 1.92209 A18 1.85780 -0.00064 -0.00134 -0.00323 -0.00465 1.85315 A19 2.10518 -0.00023 0.00007 0.00287 0.00294 2.10811 A20 2.10388 0.00079 -0.00008 0.00269 0.00263 2.10651 A21 2.07410 -0.00056 0.00000 -0.00561 -0.00562 2.06849 A22 2.10203 0.00112 0.00013 0.00366 0.00378 2.10581 A23 2.10098 0.00003 0.00001 0.00481 0.00480 2.10578 A24 2.07964 -0.00115 -0.00021 -0.00803 -0.00826 2.07138 D1 0.59566 -0.00086 0.00345 -0.04697 -0.04351 0.55216 D2 -1.43851 0.00043 0.00478 -0.04067 -0.03590 -1.47440 D3 2.72443 -0.00020 0.00244 -0.03293 -0.03051 2.69392 D4 -2.62231 -0.00064 0.00306 -0.03823 -0.03512 -2.65743 D5 1.62670 0.00064 0.00440 -0.03193 -0.02751 1.59919 D6 -0.49355 0.00002 0.00205 -0.02420 -0.02212 -0.51567 D7 3.07932 0.00026 -0.00254 0.02078 0.01826 3.09758 D8 -0.02689 0.00019 -0.00095 0.00664 0.00566 -0.02124 D9 0.01577 0.00004 -0.00213 0.01183 0.00968 0.02545 D10 -3.09044 -0.00004 -0.00054 -0.00231 -0.00292 -3.09337 D11 2.67382 0.00012 -0.00181 0.00007 -0.00170 2.67212 D12 -1.52397 0.00143 -0.00101 0.01173 0.01070 -1.51326 D13 0.51606 -0.00020 -0.00240 0.00220 -0.00019 0.51587 D14 -0.51804 -0.00005 -0.00346 -0.00906 -0.01245 -0.53049 D15 1.56735 0.00125 -0.00267 0.00259 -0.00004 1.56731 D16 -2.67580 -0.00038 -0.00406 -0.00693 -0.01093 -2.68673 D17 -0.00558 0.00017 0.00033 -0.00457 -0.00423 -0.00982 D18 3.12790 0.00034 0.00195 -0.01144 -0.00946 3.11844 D19 -3.09599 0.00037 0.00204 0.00486 0.00687 -3.08912 D20 0.03750 0.00054 0.00365 -0.00202 0.00164 0.03914 D21 0.70894 0.00061 0.00070 0.02431 0.02505 0.73399 D22 -1.38103 0.00050 0.00045 0.02104 0.02153 -1.35950 D23 2.88227 -0.00012 0.00142 0.01480 0.01621 2.89848 D24 2.85469 0.00037 -0.00018 0.03303 0.03288 2.88756 D25 0.76472 0.00026 -0.00043 0.02976 0.02936 0.79408 D26 -1.25517 -0.00036 0.00054 0.02352 0.02404 -1.23113 D27 -1.40445 0.00071 -0.00131 0.03682 0.03556 -1.36889 D28 2.78877 0.00060 -0.00157 0.03355 0.03203 2.82081 D29 0.76888 -0.00002 -0.00060 0.02732 0.02672 0.79560 D30 0.24079 -0.00011 -0.00076 0.00206 0.00127 0.24205 D31 -2.93575 -0.00001 -0.00232 0.01628 0.01388 -2.92187 D32 -2.90877 0.00006 0.00083 -0.00465 -0.00381 -2.91258 D33 0.19787 0.00015 -0.00074 0.00957 0.00880 0.20668 Item Value Threshold Converged? Maximum Force 0.002077 0.000450 NO RMS Force 0.000775 0.000300 NO Maximum Displacement 0.046297 0.001800 NO RMS Displacement 0.014086 0.001200 NO Predicted change in Energy=-1.415242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.705434 1.414742 0.694115 2 6 0 1.451214 -1.418678 0.509013 3 1 0 1.286304 -2.486545 0.389294 4 1 0 1.852604 2.486563 0.806199 5 6 0 2.201328 0.745586 -0.567256 6 1 0 3.094106 1.250870 -0.952388 7 1 0 1.430107 0.852558 -1.347843 8 6 0 2.507263 -0.746540 -0.339130 9 1 0 3.477936 -0.837008 0.175634 10 1 0 2.622663 -1.258917 -1.300411 11 6 0 0.782433 -0.719504 1.440878 12 1 0 0.056614 -1.206364 2.087336 13 6 0 1.027846 0.715134 1.619645 14 1 0 0.632591 1.205571 2.505410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.850817 0.000000 3 H 3.935559 1.087137 0.000000 4 H 1.087668 3.937047 5.022579 0.000000 5 C 1.511535 2.530823 3.492696 2.244769 0.000000 6 H 2.160146 3.458507 4.363087 2.482114 1.095760 7 H 2.135754 2.933747 3.766687 2.736489 1.102515 8 C 2.526196 1.512070 2.246989 3.491892 1.540155 9 H 2.912210 2.134732 2.751340 3.753057 2.164767 10 H 3.459465 2.161442 2.479521 4.365709 2.175562 11 C 2.442252 1.343311 2.117108 3.439033 2.862229 12 H 3.395567 2.116859 2.456491 4.301698 3.931510 13 C 1.343571 2.442518 3.439667 2.116572 2.482040 14 H 2.115546 3.397414 4.305462 2.452894 3.480488 6 7 8 9 10 6 H 0.000000 7 H 1.756112 0.000000 8 C 2.170280 2.175978 0.000000 9 H 2.403954 3.060918 1.102439 0.000000 10 H 2.577287 2.425442 1.095403 1.757329 0.000000 11 C 3.867031 3.266163 2.478749 2.979998 3.345456 12 H 4.950180 4.233922 3.479204 3.936556 4.250200 13 C 3.342423 2.997779 2.856915 3.239946 3.868726 14 H 4.244699 3.950722 3.926390 4.206657 4.951601 11 12 13 14 11 C 0.000000 12 H 1.087085 0.000000 13 C 1.466415 2.203221 0.000000 14 H 2.204902 2.514749 1.086892 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 -0.026880 1.427220 0.060117 2 6 0 -0.200294 -1.415524 -0.065959 3 1 0 -0.266452 -2.492515 -0.198554 4 1 0 0.035142 2.507165 0.173664 5 6 0 1.239721 0.658474 -0.239033 6 1 0 2.108596 1.143512 0.219751 7 1 0 1.416407 0.682774 -1.327027 8 6 0 1.147370 -0.802183 0.240584 9 1 0 1.303390 -0.829934 1.331574 10 1 0 1.956972 -1.395058 -0.198678 11 6 0 -1.302786 -0.648916 -0.102114 12 1 0 -2.281578 -1.089674 -0.273733 13 6 0 -1.214172 0.799977 0.105801 14 1 0 -2.130225 1.359439 0.276634 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0621906 5.0374038 2.6747656 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6108124184 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= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999744 0.000349 -0.000558 -0.022611 Ang= 2.59 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=37451866. 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) = -233.430940215 A.U. after 10 cycles NFock= 10 Conv=0.36D-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 -0.000086684 0.000857799 0.000364313 2 6 -0.000300073 0.000203406 -0.000101191 3 1 0.000213255 -0.000066753 0.000217937 4 1 0.000037424 -0.000246039 0.000102524 5 6 -0.000039176 -0.001045811 0.000124640 6 1 -0.000389540 0.000256343 -0.000004602 7 1 -0.000172440 0.000170750 -0.000026290 8 6 0.000005437 0.000938181 0.000240615 9 1 0.000138185 -0.000933321 0.000027369 10 1 0.000068273 0.000019851 0.000110213 11 6 -0.000036190 -0.000322441 -0.000214642 12 1 0.000069207 -0.000178419 -0.000096455 13 6 0.000656843 0.000308619 -0.000716393 14 1 -0.000164524 0.000037835 -0.000028039 ------------------------------------------------------------------- Cartesian Forces: Max 0.001045811 RMS 0.000368011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000677582 RMS 0.000217081 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 17 18 19 DE= -1.72D-04 DEPred=-1.42D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.3334D+00 3.7667D-01 Trust test= 1.21D+00 RLast= 1.26D-01 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 0 0 1 0 0 0 0 0 0 -1 1 1 1 1 0 Eigenvalues --- 0.00174 0.00728 0.01482 0.01715 0.02009 Eigenvalues --- 0.02066 0.02334 0.03752 0.04013 0.05470 Eigenvalues --- 0.05586 0.09237 0.09454 0.09645 0.11755 Eigenvalues --- 0.12157 0.15375 0.15951 0.15996 0.19501 Eigenvalues --- 0.20958 0.21992 0.27554 0.31034 0.31326 Eigenvalues --- 0.32519 0.32555 0.32641 0.33011 0.34902 Eigenvalues --- 0.34960 0.35082 0.35117 0.35596 0.53889 Eigenvalues --- 0.54843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-1.01197784D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31493 -0.31493 Iteration 1 RMS(Cart)= 0.00633696 RMS(Int)= 0.00003177 Iteration 2 RMS(Cart)= 0.00003027 RMS(Int)= 0.00001443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05539 -0.00023 -0.00032 -0.00056 -0.00088 2.05452 R2 2.85639 0.00006 0.00030 0.00041 0.00070 2.85709 R3 2.53898 -0.00055 -0.00044 -0.00055 -0.00099 2.53799 R4 2.05439 0.00001 -0.00001 0.00003 0.00001 2.05440 R5 2.85740 -0.00029 -0.00101 0.00037 -0.00064 2.85676 R6 2.53849 -0.00049 -0.00037 -0.00031 -0.00068 2.53781 R7 2.07069 -0.00020 0.00048 -0.00120 -0.00072 2.06996 R8 2.08345 0.00016 0.00120 -0.00054 0.00066 2.08411 R9 2.91047 0.00003 0.00004 -0.00139 -0.00135 2.90912 R10 2.08331 0.00021 0.00137 -0.00063 0.00074 2.08405 R11 2.07001 -0.00010 0.00092 -0.00087 0.00005 2.07006 R12 2.05429 -0.00002 0.00003 0.00003 0.00005 2.05435 R13 2.77112 0.00039 -0.00011 0.00077 0.00065 2.77178 R14 2.05393 0.00005 -0.00002 0.00031 0.00029 2.05422 A1 2.06901 0.00033 0.00213 0.00054 0.00267 2.07168 A2 2.10641 0.00016 0.00188 -0.00019 0.00169 2.10810 A3 2.10573 -0.00049 -0.00385 -0.00055 -0.00441 2.10132 A4 2.07237 0.00000 0.00012 -0.00092 -0.00081 2.07157 A5 2.10846 0.00002 0.00149 -0.00137 0.00011 2.10857 A6 2.10071 -0.00002 -0.00177 0.00215 0.00036 2.10107 A7 1.93528 -0.00037 0.00008 -0.00132 -0.00128 1.93400 A8 1.89482 -0.00014 -0.00285 -0.00088 -0.00371 1.89112 A9 1.95030 0.00032 0.00051 0.00238 0.00285 1.95315 A10 1.85078 -0.00006 -0.00062 -0.00031 -0.00094 1.84984 A11 1.91449 0.00019 0.00286 0.00199 0.00486 1.91935 A12 1.91539 0.00003 -0.00009 -0.00207 -0.00215 1.91325 A13 1.95520 -0.00016 -0.00162 0.00062 -0.00103 1.95416 A14 1.89289 -0.00029 -0.00056 -0.00081 -0.00137 1.89152 A15 1.93680 -0.00003 -0.00232 -0.00091 -0.00324 1.93357 A16 1.90029 0.00068 0.00424 0.00630 0.01054 1.91082 A17 1.92209 0.00005 0.00187 -0.00361 -0.00174 1.92035 A18 1.85315 -0.00025 -0.00146 -0.00148 -0.00297 1.85018 A19 2.10811 -0.00024 0.00093 -0.00188 -0.00096 2.10716 A20 2.10651 0.00003 0.00083 -0.00028 0.00053 2.10704 A21 2.06849 0.00020 -0.00177 0.00210 0.00033 2.06881 A22 2.10581 0.00025 0.00119 0.00030 0.00147 2.10728 A23 2.10578 -0.00010 0.00151 -0.00072 0.00079 2.10657 A24 2.07138 -0.00015 -0.00260 0.00037 -0.00224 2.06915 D1 0.55216 -0.00025 -0.01370 -0.00067 -0.01436 0.53779 D2 -1.47440 0.00011 -0.01131 0.00097 -0.01034 -1.48475 D3 2.69392 -0.00004 -0.00961 0.00264 -0.00698 2.68694 D4 -2.65743 -0.00025 -0.01106 -0.00406 -0.01509 -2.67252 D5 1.59919 0.00011 -0.00866 -0.00241 -0.01107 1.58812 D6 -0.51567 -0.00004 -0.00697 -0.00075 -0.00771 -0.52337 D7 3.09758 -0.00004 0.00575 0.00084 0.00659 3.10417 D8 -0.02124 0.00007 0.00178 0.00340 0.00516 -0.01608 D9 0.02545 -0.00005 0.00305 0.00427 0.00730 0.03275 D10 -3.09337 0.00006 -0.00092 0.00683 0.00587 -3.08750 D11 2.67212 0.00001 -0.00054 0.01356 0.01304 2.68515 D12 -1.51326 0.00056 0.00337 0.02126 0.02461 -1.48865 D13 0.51587 0.00007 -0.00006 0.01848 0.01842 0.53430 D14 -0.53049 -0.00004 -0.00392 0.01102 0.00713 -0.52336 D15 1.56731 0.00051 -0.00001 0.01871 0.01871 1.58602 D16 -2.68673 0.00003 -0.00344 0.01594 0.01252 -2.67422 D17 -0.00982 0.00001 -0.00133 -0.00447 -0.00581 -0.01563 D18 3.11844 0.00007 -0.00298 -0.00984 -0.01282 3.10562 D19 -3.08912 0.00005 0.00216 -0.00189 0.00025 -3.08886 D20 0.03914 0.00012 0.00052 -0.00726 -0.00675 0.03238 D21 0.73399 0.00018 0.00789 -0.00674 0.00117 0.73516 D22 -1.35950 0.00019 0.00678 -0.01029 -0.00351 -1.36300 D23 2.89848 0.00006 0.00511 -0.01012 -0.00502 2.89346 D24 2.88756 0.00006 0.01035 -0.00536 0.00501 2.89258 D25 0.79408 0.00007 0.00925 -0.00892 0.00034 0.79442 D26 -1.23113 -0.00005 0.00757 -0.00875 -0.00118 -1.23230 D27 -1.36889 0.00012 0.01120 -0.00579 0.00543 -1.36347 D28 2.82081 0.00013 0.01009 -0.00934 0.00075 2.82156 D29 0.79560 0.00001 0.00841 -0.00917 -0.00076 0.79484 D30 0.24205 0.00001 0.00040 -0.00072 -0.00035 0.24171 D31 -2.92187 -0.00010 0.00437 -0.00324 0.00109 -2.92078 D32 -2.91258 0.00006 -0.00120 -0.00600 -0.00721 -2.91979 D33 0.20668 -0.00004 0.00277 -0.00852 -0.00577 0.20091 Item Value Threshold Converged? Maximum Force 0.000678 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.021935 0.001800 NO RMS Displacement 0.006340 0.001200 NO Predicted change in Energy=-2.315927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.708492 1.417305 0.696290 2 6 0 1.453311 -1.418073 0.509576 3 1 0 1.296878 -2.488057 0.397579 4 1 0 1.860925 2.487570 0.811652 5 6 0 2.202144 0.745440 -0.564964 6 1 0 3.089804 1.254835 -0.955382 7 1 0 1.425665 0.850453 -1.341085 8 6 0 2.508714 -0.746134 -0.338927 9 1 0 3.481476 -0.848615 0.170450 10 1 0 2.616651 -1.257072 -1.301871 11 6 0 0.779884 -0.717731 1.436690 12 1 0 0.054700 -1.205583 2.083159 13 6 0 1.025103 0.717179 1.616384 14 1 0 0.624694 1.205950 2.500945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852954 0.000000 3 H 3.938339 1.087144 0.000000 4 H 1.087203 3.938457 5.024587 0.000000 5 C 1.511905 2.529066 3.493065 2.246445 0.000000 6 H 2.159269 3.459574 4.365127 2.480361 1.095377 7 H 2.133590 2.927784 3.766323 2.739320 1.102864 8 C 2.528339 1.511733 2.246172 3.492893 1.539439 9 H 2.924787 2.133715 2.740771 3.763968 2.172220 10 H 3.459724 2.158847 2.478963 4.365827 2.173684 11 C 2.443130 1.342953 2.116859 3.439952 2.858375 12 H 3.396760 2.115993 2.455387 4.303319 3.928175 13 C 1.343045 2.442885 3.439897 2.116713 2.478811 14 H 2.115672 3.396712 4.303681 2.454491 3.478536 6 7 8 9 10 6 H 0.000000 7 H 1.755463 0.000000 8 C 2.172915 2.174030 0.000000 9 H 2.417728 3.065604 1.102830 0.000000 10 H 2.579458 2.421084 1.095431 1.755701 0.000000 11 C 3.866362 3.254576 2.478402 2.986485 3.341305 12 H 4.949570 4.222828 3.478474 3.940644 4.245547 13 C 3.341564 2.987446 2.857557 3.252108 3.866123 14 H 4.245628 3.940701 3.927472 4.220622 4.949321 11 12 13 14 11 C 0.000000 12 H 1.087113 0.000000 13 C 1.466761 2.203764 0.000000 14 H 2.203921 2.512952 1.087047 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 -0.099895 1.425958 0.064118 2 6 0 -0.127421 -1.423990 -0.063910 3 1 0 -0.139975 -2.504282 -0.185120 4 1 0 -0.092419 2.506496 0.184079 5 6 0 1.202240 0.720157 -0.239437 6 1 0 2.047435 1.252491 0.210137 7 1 0 1.368431 0.751614 -1.329254 8 6 0 1.187701 -0.742896 0.239242 9 1 0 1.352698 -0.774939 1.329188 10 1 0 2.022536 -1.292574 -0.208946 11 6 0 -1.266623 -0.713974 -0.104178 12 1 0 -2.221623 -1.205091 -0.273273 13 6 0 -1.252560 0.737829 0.104290 14 1 0 -2.197733 1.247776 0.272440 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0560743 5.0456069 2.6752047 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6310676434 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= 130 RedAO= T EigKep= 1.35D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999674 -0.000194 -0.000485 -0.025534 Ang= -2.93 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=37451866. 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) = -233.430961593 A.U. after 9 cycles NFock= 9 Conv=0.79D-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 -0.000028337 -0.000062905 -0.000005978 2 6 -0.000054950 0.000099123 -0.000037594 3 1 -0.000008175 -0.000030694 0.000034459 4 1 0.000007216 -0.000005474 0.000007405 5 6 -0.000075966 -0.000081797 0.000124322 6 1 0.000009888 0.000004595 -0.000119094 7 1 0.000064221 -0.000029462 0.000009770 8 6 0.000008770 0.000111544 -0.000004602 9 1 -0.000018166 -0.000120472 -0.000046465 10 1 0.000132023 0.000074108 -0.000039716 11 6 -0.000089809 -0.000089892 0.000144427 12 1 0.000059603 -0.000075446 -0.000062101 13 6 -0.000040423 0.000155009 0.000006392 14 1 0.000034105 0.000051762 -0.000011225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155009 RMS 0.000069439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138431 RMS 0.000051424 Search for a local minimum. Step number 20 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 17 18 19 20 DE= -2.14D-05 DEPred=-2.32D-05 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 5.71D-02 DXNew= 2.3334D+00 1.7138D-01 Trust test= 9.23D-01 RLast= 5.71D-02 DXMaxT set to 1.39D+00 ITU= 1 1 1 1 1 0 0 1 0 0 0 0 0 0 -1 1 1 1 1 0 Eigenvalues --- 0.00172 0.00701 0.01466 0.01718 0.02010 Eigenvalues --- 0.02077 0.02359 0.03693 0.03999 0.05435 Eigenvalues --- 0.05459 0.09227 0.09506 0.09835 0.11607 Eigenvalues --- 0.12027 0.15390 0.15932 0.15982 0.19737 Eigenvalues --- 0.20950 0.22001 0.28001 0.31172 0.31214 Eigenvalues --- 0.32552 0.32566 0.32739 0.32986 0.34911 Eigenvalues --- 0.34940 0.35080 0.35112 0.35668 0.53891 Eigenvalues --- 0.54871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-4.91451736D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04471 -0.04011 -0.00460 Iteration 1 RMS(Cart)= 0.00147772 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05452 0.00000 -0.00004 0.00001 -0.00004 2.05448 R2 2.85709 0.00002 0.00004 -0.00007 -0.00003 2.85706 R3 2.53799 -0.00002 -0.00005 0.00009 0.00003 2.53802 R4 2.05440 0.00003 0.00000 0.00008 0.00008 2.05449 R5 2.85676 0.00008 -0.00004 0.00019 0.00015 2.85691 R6 2.53781 0.00005 -0.00004 0.00022 0.00018 2.53800 R7 2.06996 0.00005 -0.00003 0.00018 0.00015 2.07012 R8 2.08411 -0.00006 0.00005 -0.00017 -0.00013 2.08399 R9 2.90912 -0.00010 -0.00006 -0.00061 -0.00067 2.90845 R10 2.08405 -0.00003 0.00005 -0.00010 -0.00005 2.08400 R11 2.07006 0.00001 0.00002 0.00005 0.00006 2.07013 R12 2.05435 -0.00004 0.00000 -0.00012 -0.00012 2.05423 R13 2.77178 0.00014 0.00003 0.00037 0.00040 2.77218 R14 2.05422 0.00000 0.00001 0.00000 0.00002 2.05424 A1 2.07168 -0.00003 0.00015 0.00018 0.00033 2.07201 A2 2.10810 -0.00004 0.00010 -0.00016 -0.00005 2.10805 A3 2.10132 0.00007 -0.00025 -0.00001 -0.00026 2.10106 A4 2.07157 -0.00001 -0.00003 0.00031 0.00027 2.07184 A5 2.10857 -0.00007 0.00003 -0.00039 -0.00036 2.10821 A6 2.10107 0.00008 -0.00001 0.00001 -0.00001 2.10107 A7 1.93400 0.00002 -0.00006 0.00097 0.00091 1.93491 A8 1.89112 0.00002 -0.00021 0.00006 -0.00014 1.89097 A9 1.95315 0.00005 0.00013 -0.00023 -0.00010 1.95305 A10 1.84984 -0.00002 -0.00005 -0.00035 -0.00040 1.84944 A11 1.91935 -0.00003 0.00026 0.00015 0.00041 1.91975 A12 1.91325 -0.00003 -0.00010 -0.00062 -0.00072 1.91253 A13 1.95416 -0.00007 -0.00007 -0.00076 -0.00083 1.95333 A14 1.89152 -0.00003 -0.00007 -0.00025 -0.00031 1.89121 A15 1.93357 0.00012 -0.00018 0.00134 0.00116 1.93473 A16 1.91082 0.00011 0.00053 0.00068 0.00121 1.91203 A17 1.92035 -0.00006 -0.00005 -0.00043 -0.00048 1.91987 A18 1.85018 -0.00007 -0.00015 -0.00056 -0.00072 1.84946 A19 2.10716 -0.00008 -0.00003 -0.00063 -0.00066 2.10649 A20 2.10704 -0.00005 0.00004 -0.00023 -0.00019 2.10685 A21 2.06881 0.00014 -0.00001 0.00087 0.00085 2.06967 A22 2.10728 -0.00007 0.00008 -0.00034 -0.00026 2.10702 A23 2.10657 -0.00003 0.00006 -0.00033 -0.00028 2.10629 A24 2.06915 0.00010 -0.00014 0.00069 0.00055 2.06970 D1 0.53779 -0.00002 -0.00084 -0.00260 -0.00344 0.53435 D2 -1.48475 -0.00002 -0.00063 -0.00275 -0.00338 -1.48813 D3 2.68694 -0.00001 -0.00045 -0.00187 -0.00232 2.68462 D4 -2.67252 -0.00001 -0.00084 -0.00243 -0.00326 -2.67579 D5 1.58812 -0.00001 -0.00062 -0.00258 -0.00320 1.58492 D6 -0.52337 0.00000 -0.00045 -0.00170 -0.00214 -0.52552 D7 3.10417 -0.00001 0.00038 0.00068 0.00106 3.10523 D8 -0.01608 -0.00002 0.00026 -0.00044 -0.00018 -0.01626 D9 0.03275 -0.00002 0.00037 0.00049 0.00086 0.03361 D10 -3.08750 -0.00003 0.00025 -0.00063 -0.00038 -3.08788 D11 2.68515 -0.00001 0.00057 -0.00104 -0.00047 2.68469 D12 -1.48865 0.00006 0.00115 -0.00084 0.00031 -1.48834 D13 0.53430 0.00003 0.00082 -0.00092 -0.00010 0.53420 D14 -0.52336 -0.00003 0.00026 -0.00235 -0.00209 -0.52545 D15 1.58602 0.00004 0.00084 -0.00215 -0.00132 1.58470 D16 -2.67422 0.00001 0.00051 -0.00223 -0.00172 -2.67594 D17 -0.01563 0.00000 -0.00028 -0.00035 -0.00063 -0.01625 D18 3.10562 0.00004 -0.00062 0.00004 -0.00057 3.10505 D19 -3.08886 0.00002 0.00004 0.00097 0.00101 -3.08786 D20 0.03238 0.00005 -0.00029 0.00136 0.00106 0.03345 D21 0.73516 -0.00001 0.00017 0.00236 0.00252 0.73768 D22 -1.36300 0.00000 -0.00006 0.00270 0.00264 -1.36036 D23 2.89346 0.00005 -0.00015 0.00323 0.00308 2.89654 D24 2.89258 0.00002 0.00038 0.00355 0.00392 2.89650 D25 0.79442 0.00004 0.00015 0.00389 0.00404 0.79846 D26 -1.23230 0.00009 0.00006 0.00442 0.00448 -1.22782 D27 -1.36347 -0.00004 0.00041 0.00285 0.00325 -1.36021 D28 2.82156 -0.00003 0.00018 0.00319 0.00337 2.82493 D29 0.79484 0.00002 0.00009 0.00372 0.00381 0.79865 D30 0.24171 -0.00003 -0.00001 -0.00037 -0.00039 0.24132 D31 -2.92078 -0.00003 0.00011 0.00071 0.00082 -2.91996 D32 -2.91979 0.00000 -0.00034 -0.00001 -0.00035 -2.92014 D33 0.20091 0.00000 -0.00022 0.00107 0.00085 0.20176 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.005388 0.001800 NO RMS Displacement 0.001478 0.001200 NO Predicted change in Energy=-8.841394D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.709028 1.417288 0.696524 2 6 0 1.452750 -1.417640 0.508812 3 1 0 1.296271 -2.487680 0.396993 4 1 0 1.862716 2.487289 0.812485 5 6 0 2.201664 0.745133 -0.564953 6 1 0 3.087998 1.254964 -0.958034 7 1 0 1.423742 0.848411 -1.339765 8 6 0 2.509310 -0.745786 -0.338457 9 1 0 3.481278 -0.848607 0.172313 10 1 0 2.619502 -1.256132 -1.301496 11 6 0 0.779346 -0.717537 1.436263 12 1 0 0.054198 -1.206142 2.082097 13 6 0 1.025010 0.717457 1.616401 14 1 0 0.625630 1.206450 2.501314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852671 0.000000 3 H 3.938130 1.087187 0.000000 4 H 1.087184 3.938116 5.024322 0.000000 5 C 1.511889 2.528128 3.492300 2.246626 0.000000 6 H 2.159969 3.459550 4.365062 2.480862 1.095458 7 H 2.133420 2.924562 3.763254 2.740584 1.102798 8 C 2.527949 1.511810 2.246452 3.492209 1.539086 9 H 2.924029 2.133531 2.740675 3.762680 2.172782 10 H 3.459512 2.159771 2.480427 4.365185 2.173050 11 C 2.443154 1.343050 2.116766 3.440015 2.857842 12 H 3.397155 2.115634 2.454518 4.303962 3.927590 13 C 1.343064 2.443021 3.439977 2.116681 2.478626 14 H 2.115531 3.397063 4.304012 2.454196 3.478317 6 7 8 9 10 6 H 0.000000 7 H 1.755208 0.000000 8 C 2.172960 2.173141 0.000000 9 H 2.420199 3.065893 1.102805 0.000000 10 H 2.577413 2.420828 1.095464 1.755234 0.000000 11 C 3.866949 3.251733 2.478549 2.985831 3.342392 12 H 4.950089 4.219713 3.478302 3.939541 4.246409 13 C 3.342536 2.985809 2.857568 3.251338 3.866728 14 H 4.246492 3.939424 3.927311 4.219269 4.949869 11 12 13 14 11 C 0.000000 12 H 1.087049 0.000000 13 C 1.466972 2.204446 0.000000 14 H 2.204470 2.514534 1.087056 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 -0.109394 1.425190 0.064364 2 6 0 -0.117529 -1.424566 -0.064305 3 1 0 -0.122975 -2.505006 -0.185115 4 1 0 -0.108939 2.505618 0.185381 5 6 0 1.197006 0.727761 -0.240132 6 1 0 2.040023 1.266185 0.206469 7 1 0 1.360882 0.758259 -1.330259 8 6 0 1.192703 -0.734484 0.240083 9 1 0 1.356504 -0.765405 1.330216 10 1 0 2.032571 -1.277940 -0.206367 11 6 0 -1.261767 -0.722500 -0.104357 12 1 0 -2.212925 -1.220885 -0.273436 13 6 0 -1.257573 0.729553 0.104288 14 1 0 -2.205815 1.233443 0.273467 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0567216 5.0456222 2.6757934 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6380615993 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= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000085 -0.000028 -0.003378 Ang= 0.39 deg. Keep R1 ints in memory in canonical form, NReq=37451866. 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) = -233.430962431 A.U. after 7 cycles NFock= 7 Conv=0.46D-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 -0.000009490 -0.000054968 -0.000013216 2 6 0.000008084 0.000035355 0.000019472 3 1 -0.000003436 -0.000003856 0.000010390 4 1 -0.000004789 0.000006885 -0.000008637 5 6 0.000001021 0.000032550 0.000068139 6 1 -0.000007504 0.000002412 -0.000015660 7 1 0.000015518 -0.000017476 -0.000023852 8 6 -0.000027230 -0.000010072 -0.000039858 9 1 0.000006006 -0.000018151 -0.000011920 10 1 0.000027365 0.000010335 -0.000002658 11 6 -0.000027437 -0.000003049 0.000004178 12 1 0.000012444 -0.000016328 -0.000009891 13 6 0.000010969 0.000029879 0.000037725 14 1 -0.000001521 0.000006484 -0.000014211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068139 RMS 0.000021914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031567 RMS 0.000012401 Search for a local minimum. Step number 21 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 17 18 19 20 21 DE= -8.38D-07 DEPred=-8.84D-07 R= 9.48D-01 Trust test= 9.48D-01 RLast= 1.38D-02 DXMaxT set to 1.39D+00 ITU= 0 1 1 1 1 1 0 0 1 0 0 0 0 0 0 -1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00207 0.00697 0.01450 0.01718 0.02011 Eigenvalues --- 0.02099 0.02370 0.03569 0.03922 0.05351 Eigenvalues --- 0.05470 0.09119 0.09573 0.09875 0.10906 Eigenvalues --- 0.11895 0.15117 0.15909 0.15961 0.19574 Eigenvalues --- 0.20386 0.22020 0.27562 0.30925 0.31260 Eigenvalues --- 0.32556 0.32573 0.32670 0.33013 0.34933 Eigenvalues --- 0.34956 0.35076 0.35110 0.35655 0.53868 Eigenvalues --- 0.55055 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-3.38639277D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04859 -0.00936 -0.06306 0.02383 Iteration 1 RMS(Cart)= 0.00081713 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05448 0.00001 -0.00001 0.00003 0.00002 2.05450 R2 2.85706 -0.00001 0.00000 -0.00010 -0.00010 2.85696 R3 2.53802 -0.00001 0.00000 -0.00004 -0.00004 2.53798 R4 2.05449 0.00000 0.00001 0.00002 0.00003 2.05451 R5 2.85691 0.00001 0.00006 -0.00005 0.00001 2.85692 R6 2.53800 0.00000 0.00001 -0.00001 0.00000 2.53800 R7 2.07012 0.00000 -0.00006 0.00011 0.00005 2.07016 R8 2.08399 0.00000 -0.00007 0.00008 0.00001 2.08399 R9 2.90845 -0.00001 -0.00009 0.00018 0.00009 2.90855 R10 2.08400 0.00000 -0.00008 0.00009 0.00001 2.08401 R11 2.07013 0.00000 -0.00006 0.00011 0.00004 2.07017 R12 2.05423 -0.00001 -0.00001 -0.00003 -0.00003 2.05419 R13 2.77218 0.00001 0.00005 -0.00001 0.00005 2.77222 R14 2.05424 -0.00001 0.00001 -0.00004 -0.00003 2.05421 A1 2.07201 -0.00002 -0.00004 -0.00016 -0.00020 2.07180 A2 2.10805 -0.00001 -0.00008 -0.00001 -0.00009 2.10796 A3 2.10106 0.00003 0.00011 0.00019 0.00030 2.10136 A4 2.07184 0.00000 -0.00003 -0.00009 -0.00012 2.07172 A5 2.10821 -0.00002 -0.00013 -0.00009 -0.00022 2.10799 A6 2.10107 0.00003 0.00015 0.00018 0.00033 2.10139 A7 1.93491 0.00000 -0.00001 0.00000 -0.00001 1.93491 A8 1.89097 0.00001 0.00006 0.00000 0.00006 1.89103 A9 1.95305 0.00001 0.00007 0.00035 0.00042 1.95347 A10 1.84944 -0.00001 -0.00001 -0.00030 -0.00031 1.84913 A11 1.91975 0.00000 -0.00001 0.00005 0.00005 1.91980 A12 1.91253 -0.00002 -0.00011 -0.00014 -0.00026 1.91227 A13 1.95333 -0.00003 0.00004 0.00007 0.00011 1.95345 A14 1.89121 0.00000 -0.00003 -0.00014 -0.00017 1.89104 A15 1.93473 0.00003 0.00011 0.00008 0.00018 1.93491 A16 1.91203 0.00002 0.00015 0.00016 0.00031 1.91235 A17 1.91987 0.00000 -0.00023 0.00013 -0.00010 1.91977 A18 1.84946 -0.00002 -0.00004 -0.00033 -0.00036 1.84910 A19 2.10649 -0.00002 -0.00014 -0.00011 -0.00025 2.10624 A20 2.10685 -0.00001 -0.00005 0.00009 0.00004 2.10689 A21 2.06967 0.00002 0.00019 0.00002 0.00021 2.06988 A22 2.10702 -0.00003 -0.00004 -0.00003 -0.00007 2.10695 A23 2.10629 0.00000 -0.00010 0.00002 -0.00008 2.10621 A24 2.06970 0.00002 0.00014 0.00001 0.00015 2.06985 D1 0.53435 0.00000 0.00031 0.00048 0.00079 0.53514 D2 -1.48813 -0.00001 0.00029 0.00084 0.00113 -1.48700 D3 2.68462 0.00001 0.00034 0.00080 0.00114 2.68576 D4 -2.67579 -0.00001 0.00009 0.00077 0.00085 -2.67494 D5 1.58492 -0.00001 0.00007 0.00113 0.00119 1.58611 D6 -0.52552 0.00000 0.00012 0.00109 0.00121 -0.52431 D7 3.10523 -0.00001 -0.00013 0.00003 -0.00010 3.10513 D8 -0.01626 0.00000 0.00006 0.00001 0.00007 -0.01619 D9 0.03361 -0.00001 0.00010 -0.00025 -0.00015 0.03346 D10 -3.08788 0.00000 0.00028 -0.00027 0.00001 -3.08787 D11 2.68469 0.00000 0.00053 0.00068 0.00121 2.68590 D12 -1.48834 0.00001 0.00073 0.00084 0.00156 -1.48678 D13 0.53420 0.00000 0.00072 0.00040 0.00113 0.53533 D14 -0.52545 0.00000 0.00047 0.00056 0.00103 -0.52442 D15 1.58470 0.00001 0.00067 0.00071 0.00138 1.58609 D16 -2.67594 0.00000 0.00067 0.00028 0.00095 -2.67499 D17 -0.01625 0.00000 -0.00016 0.00015 -0.00001 -0.01626 D18 3.10505 0.00000 -0.00031 0.00026 -0.00005 3.10500 D19 -3.08786 0.00000 -0.00010 0.00028 0.00017 -3.08768 D20 0.03345 0.00000 -0.00025 0.00038 0.00013 0.03358 D21 0.73768 -0.00002 -0.00043 -0.00124 -0.00167 0.73601 D22 -1.36036 0.00000 -0.00052 -0.00122 -0.00174 -1.36210 D23 2.89654 0.00001 -0.00043 -0.00099 -0.00143 2.89512 D24 2.89650 0.00000 -0.00040 -0.00095 -0.00135 2.89515 D25 0.79846 0.00001 -0.00049 -0.00093 -0.00142 0.79704 D26 -1.22782 0.00002 -0.00040 -0.00071 -0.00111 -1.22893 D27 -1.36021 -0.00002 -0.00048 -0.00137 -0.00184 -1.36206 D28 2.82493 -0.00001 -0.00057 -0.00135 -0.00192 2.82301 D29 0.79865 0.00000 -0.00048 -0.00112 -0.00160 0.79705 D30 0.24132 0.00000 -0.00006 -0.00054 -0.00060 0.24072 D31 -2.91996 -0.00001 -0.00025 -0.00052 -0.00077 -2.92073 D32 -2.92014 0.00000 -0.00021 -0.00044 -0.00065 -2.92079 D33 0.20176 -0.00001 -0.00039 -0.00042 -0.00082 0.20094 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002376 0.001800 NO RMS Displacement 0.000817 0.001200 YES Predicted change in Energy=-9.125165D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.708635 1.417329 0.696508 2 6 0 1.452845 -1.417575 0.509070 3 1 0 1.296614 -2.487714 0.397723 4 1 0 1.861843 2.487439 0.812192 5 6 0 2.202096 0.745277 -0.564641 6 1 0 3.088827 1.255033 -0.956995 7 1 0 1.424958 0.849047 -1.340178 8 6 0 2.509044 -0.745943 -0.338834 9 1 0 3.481365 -0.849847 0.171056 10 1 0 2.618384 -1.255928 -1.302186 11 6 0 0.779505 -0.717552 1.436628 12 1 0 0.054874 -1.206553 2.082712 13 6 0 1.024638 0.717598 1.616446 14 1 0 0.624814 1.206856 2.500996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852585 0.000000 3 H 3.938070 1.087201 0.000000 4 H 1.087194 3.938057 5.024282 0.000000 5 C 1.511838 2.528271 3.492602 2.246457 0.000000 6 H 2.159941 3.459569 4.365254 2.480794 1.095484 7 H 2.133426 2.925418 3.764405 2.740053 1.102801 8 C 2.528306 1.511815 2.246390 3.492633 1.539136 9 H 2.925536 2.133415 2.739913 3.764490 2.173062 10 H 3.459584 2.159920 2.480738 4.365288 2.173037 11 C 2.443108 1.343050 2.116648 3.439962 2.858095 12 H 3.397241 2.115468 2.454074 4.304060 3.927936 13 C 1.343042 2.443073 3.439954 2.116618 2.478773 14 H 2.115453 3.397211 4.304059 2.454015 3.478362 6 7 8 9 10 6 H 0.000000 7 H 1.755025 0.000000 8 C 2.173057 2.172999 0.000000 9 H 2.420145 3.065759 1.102811 0.000000 10 H 2.577867 2.420048 1.095485 1.755015 0.000000 11 C 3.866975 3.252921 2.478785 2.986507 3.342518 12 H 4.950162 4.221232 3.478362 3.939862 4.246358 13 C 3.342501 2.986496 2.858065 3.252929 3.866943 14 H 4.246337 3.939908 3.927897 4.221200 4.950133 11 12 13 14 11 C 0.000000 12 H 1.087031 0.000000 13 C 1.466997 2.204587 0.000000 14 H 2.204576 2.514823 1.087042 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 -0.113726 1.424846 0.064250 2 6 0 -0.113415 -1.424840 -0.064306 3 1 0 -0.115918 -2.505340 -0.184799 4 1 0 -0.116508 2.505324 0.184877 5 6 0 1.194941 0.731468 -0.239509 6 1 0 2.036023 1.272273 0.207923 7 1 0 1.359769 0.763121 -1.329464 8 6 0 1.195082 -0.731222 0.239530 9 1 0 1.359898 -0.762926 1.329494 10 1 0 2.036289 -1.271836 -0.207902 11 6 0 -1.259761 -0.726207 -0.104124 12 1 0 -2.209346 -1.227718 -0.272685 13 6 0 -1.259891 0.725934 0.104119 14 1 0 -2.209580 1.227234 0.272792 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0567301 5.0450037 2.6752861 Standard basis: 6-31G(d,p) (6D, 7F) There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6310446762 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= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_cyclohexene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000058 -0.000002 -0.001471 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=37451866. 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) = -233.430962491 A.U. after 7 cycles NFock= 7 Conv=0.23D-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 0.000014432 -0.000022825 -0.000004374 2 6 0.000002234 0.000003223 0.000003190 3 1 -0.000000349 0.000001088 0.000001606 4 1 -0.000001811 0.000002869 -0.000006689 5 6 -0.000003011 0.000017483 0.000005131 6 1 -0.000008553 -0.000007238 0.000002947 7 1 -0.000002279 -0.000004612 -0.000007218 8 6 0.000001080 -0.000009007 -0.000001694 9 1 0.000001838 0.000009385 -0.000000461 10 1 -0.000000890 0.000007167 0.000008622 11 6 0.000004427 0.000003441 -0.000014430 12 1 -0.000001218 0.000000014 0.000003787 13 6 -0.000001516 0.000000706 0.000013553 14 1 -0.000004385 -0.000001694 -0.000003968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022825 RMS 0.000007190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013896 RMS 0.000004103 Search for a local minimum. Step number 22 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 17 18 19 20 21 22 DE= -6.03D-08 DEPred=-9.13D-08 R= 6.61D-01 Trust test= 6.61D-01 RLast= 6.46D-03 DXMaxT set to 1.39D+00 ITU= 0 0 1 1 1 1 1 0 0 1 0 0 0 0 0 0 -1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00244 0.00696 0.01425 0.01740 0.02004 Eigenvalues --- 0.02097 0.02366 0.03722 0.04031 0.05245 Eigenvalues --- 0.05467 0.09085 0.09363 0.09688 0.10889 Eigenvalues --- 0.11845 0.14972 0.15866 0.15951 0.19069 Eigenvalues --- 0.20341 0.21982 0.27286 0.30907 0.31409 Eigenvalues --- 0.32554 0.32580 0.33000 0.33216 0.34911 Eigenvalues --- 0.34948 0.35104 0.35114 0.35672 0.53940 Eigenvalues --- 0.54999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.22701128D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.79094 0.23221 -0.01887 -0.01012 0.00583 Iteration 1 RMS(Cart)= 0.00018630 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05450 0.00000 0.00000 0.00001 0.00001 2.05451 R2 2.85696 -0.00001 0.00002 -0.00005 -0.00004 2.85692 R3 2.53798 0.00000 0.00001 0.00000 0.00001 2.53799 R4 2.05451 0.00000 0.00000 0.00000 0.00000 2.05451 R5 2.85692 0.00000 0.00002 -0.00002 0.00000 2.85691 R6 2.53800 -0.00001 0.00001 -0.00001 0.00000 2.53799 R7 2.07016 -0.00001 -0.00002 -0.00001 -0.00003 2.07013 R8 2.08399 0.00001 -0.00002 0.00004 0.00001 2.08401 R9 2.90855 -0.00001 -0.00004 0.00001 -0.00004 2.90851 R10 2.08401 0.00000 -0.00003 0.00002 0.00000 2.08401 R11 2.07017 -0.00001 -0.00002 -0.00001 -0.00003 2.07013 R12 2.05419 0.00000 0.00000 0.00000 0.00001 2.05420 R13 2.77222 -0.00001 0.00000 -0.00002 -0.00001 2.77221 R14 2.05421 0.00000 0.00001 -0.00001 -0.00001 2.05420 A1 2.07180 -0.00001 0.00002 -0.00004 -0.00002 2.07179 A2 2.10796 0.00000 -0.00001 0.00002 0.00001 2.10797 A3 2.10136 0.00001 -0.00002 0.00001 -0.00001 2.10135 A4 2.07172 0.00000 0.00003 0.00002 0.00004 2.07177 A5 2.10799 0.00000 0.00001 -0.00001 0.00000 2.10799 A6 2.10139 0.00000 -0.00003 0.00000 -0.00004 2.10136 A7 1.93491 0.00000 0.00002 0.00001 0.00003 1.93493 A8 1.89103 0.00001 0.00002 0.00006 0.00008 1.89112 A9 1.95347 0.00000 -0.00009 -0.00001 -0.00010 1.95337 A10 1.84913 0.00000 0.00006 -0.00004 0.00002 1.84915 A11 1.91980 0.00000 -0.00003 0.00001 -0.00002 1.91977 A12 1.91227 0.00000 0.00003 -0.00003 -0.00001 1.91227 A13 1.95345 0.00000 -0.00002 -0.00005 -0.00007 1.95338 A14 1.89104 0.00001 0.00003 0.00003 0.00006 1.89110 A15 1.93491 0.00000 0.00002 0.00002 0.00004 1.93495 A16 1.91235 -0.00001 -0.00007 0.00000 -0.00007 1.91227 A17 1.91977 0.00000 -0.00003 0.00003 0.00000 1.91977 A18 1.84910 0.00000 0.00007 -0.00003 0.00004 1.84914 A19 2.10624 0.00000 0.00002 -0.00001 0.00001 2.10625 A20 2.10689 0.00000 -0.00003 0.00002 -0.00001 2.10688 A21 2.06988 0.00000 0.00001 -0.00001 0.00000 2.06988 A22 2.10695 -0.00001 -0.00001 -0.00005 -0.00005 2.10690 A23 2.10621 0.00001 -0.00001 0.00004 0.00003 2.10624 A24 2.06985 0.00000 0.00002 0.00000 0.00002 2.06987 D1 0.53514 0.00000 -0.00005 -0.00001 -0.00007 0.53507 D2 -1.48700 0.00000 -0.00015 -0.00001 -0.00016 -1.48716 D3 2.68576 0.00000 -0.00014 0.00000 -0.00015 2.68562 D4 -2.67494 0.00000 -0.00011 -0.00013 -0.00024 -2.67518 D5 1.58611 0.00000 -0.00021 -0.00013 -0.00034 1.58578 D6 -0.52431 0.00000 -0.00021 -0.00012 -0.00032 -0.52464 D7 3.10513 0.00000 -0.00003 -0.00011 -0.00014 3.10499 D8 -0.01619 0.00000 -0.00003 0.00002 -0.00001 -0.01620 D9 0.03346 0.00000 0.00003 0.00002 0.00004 0.03350 D10 -3.08787 0.00000 0.00003 0.00014 0.00017 -3.08769 D11 2.68590 0.00000 -0.00020 -0.00009 -0.00029 2.68561 D12 -1.48678 0.00000 -0.00028 -0.00011 -0.00039 -1.48717 D13 0.53533 0.00000 -0.00016 -0.00012 -0.00028 0.53505 D14 -0.52442 0.00000 -0.00016 -0.00003 -0.00019 -0.52462 D15 1.58609 0.00000 -0.00024 -0.00005 -0.00029 1.58580 D16 -2.67499 0.00000 -0.00012 -0.00006 -0.00018 -2.67517 D17 -0.01626 0.00000 -0.00001 0.00007 0.00005 -0.01620 D18 3.10500 0.00000 0.00000 0.00000 0.00000 3.10500 D19 -3.08768 0.00000 -0.00005 0.00001 -0.00005 -3.08773 D20 0.03358 0.00000 -0.00004 -0.00006 -0.00010 0.03348 D21 0.73601 0.00000 0.00027 0.00012 0.00038 0.73640 D22 -1.36210 0.00000 0.00028 0.00012 0.00040 -1.36170 D23 2.89512 0.00000 0.00025 0.00014 0.00039 2.89551 D24 2.89515 0.00000 0.00020 0.00013 0.00033 2.89549 D25 0.79704 0.00000 0.00022 0.00013 0.00035 0.79739 D26 -1.22893 0.00000 0.00019 0.00015 0.00034 -1.22859 D27 -1.36206 0.00000 0.00028 0.00007 0.00034 -1.36171 D28 2.82301 0.00000 0.00030 0.00007 0.00036 2.82338 D29 0.79705 0.00000 0.00026 0.00009 0.00035 0.79740 D30 0.24072 0.00000 0.00011 0.00008 0.00019 0.24091 D31 -2.92073 0.00000 0.00010 -0.00004 0.00006 -2.92067 D32 -2.92079 0.00000 0.00012 0.00002 0.00014 -2.92066 D33 0.20094 0.00000 0.00011 -0.00011 0.00001 0.20095 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000548 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-7.434599D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5118 -DE/DX = 0.0 ! ! R3 R(1,13) 1.343 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0872 -DE/DX = 0.0 ! ! R5 R(2,8) 1.5118 -DE/DX = 0.0 ! ! R6 R(2,11) 1.343 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0955 -DE/DX = 0.0 ! ! R8 R(5,7) 1.1028 -DE/DX = 0.0 ! ! R9 R(5,8) 1.5391 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1028 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0955 -DE/DX = 0.0 ! ! R12 R(11,12) 1.087 -DE/DX = 0.0 ! ! R13 R(11,13) 1.467 -DE/DX = 0.0 ! ! R14 R(13,14) 1.087 -DE/DX = 0.0 ! ! A1 A(4,1,5) 118.7055 -DE/DX = 0.0 ! ! A2 A(4,1,13) 120.7773 -DE/DX = 0.0 ! ! A3 A(5,1,13) 120.3989 -DE/DX = 0.0 ! ! A4 A(3,2,8) 118.7009 -DE/DX = 0.0 ! ! A5 A(3,2,11) 120.7789 -DE/DX = 0.0 ! ! A6 A(8,2,11) 120.401 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.862 -DE/DX = 0.0 ! ! A8 A(1,5,7) 108.3483 -DE/DX = 0.0 ! ! A9 A(1,5,8) 111.9253 -DE/DX = 0.0 ! ! A10 A(6,5,7) 105.9473 -DE/DX = 0.0 ! ! A11 A(6,5,8) 109.9962 -DE/DX = 0.0 ! ! A12 A(7,5,8) 109.5651 -DE/DX = 0.0 ! ! A13 A(2,8,5) 111.9242 -DE/DX = 0.0 ! ! A14 A(2,8,9) 108.3485 -DE/DX = 0.0 ! ! A15 A(2,8,10) 110.862 -DE/DX = 0.0 ! ! A16 A(5,8,9) 109.5694 -DE/DX = 0.0 ! ! A17 A(5,8,10) 109.9946 -DE/DX = 0.0 ! ! A18 A(9,8,10) 105.9457 -DE/DX = 0.0 ! ! A19 A(2,11,12) 120.6786 -DE/DX = 0.0 ! ! A20 A(2,11,13) 120.716 -DE/DX = 0.0 ! ! A21 A(12,11,13) 118.5953 -DE/DX = 0.0 ! ! A22 A(1,13,11) 120.7195 -DE/DX = 0.0 ! ! A23 A(1,13,14) 120.677 -DE/DX = 0.0 ! ! A24 A(11,13,14) 118.5936 -DE/DX = 0.0 ! ! D1 D(4,1,5,6) 30.6612 -DE/DX = 0.0 ! ! D2 D(4,1,5,7) -85.1987 -DE/DX = 0.0 ! ! D3 D(4,1,5,8) 153.8829 -DE/DX = 0.0 ! ! D4 D(13,1,5,6) -153.2625 -DE/DX = 0.0 ! ! D5 D(13,1,5,7) 90.8776 -DE/DX = 0.0 ! ! D6 D(13,1,5,8) -30.0408 -DE/DX = 0.0 ! ! D7 D(4,1,13,11) 177.9111 -DE/DX = 0.0 ! ! D8 D(4,1,13,14) -0.9275 -DE/DX = 0.0 ! ! D9 D(5,1,13,11) 1.9169 -DE/DX = 0.0 ! ! D10 D(5,1,13,14) -176.9217 -DE/DX = 0.0 ! ! D11 D(3,2,8,5) 153.8907 -DE/DX = 0.0 ! ! D12 D(3,2,8,9) -85.1862 -DE/DX = 0.0 ! ! D13 D(3,2,8,10) 30.6719 -DE/DX = 0.0 ! ! D14 D(11,2,8,5) -30.0471 -DE/DX = 0.0 ! ! D15 D(11,2,8,9) 90.876 -DE/DX = 0.0 ! ! D16 D(11,2,8,10) -153.2659 -DE/DX = 0.0 ! ! D17 D(3,2,11,12) -0.9315 -DE/DX = 0.0 ! ! D18 D(3,2,11,13) 177.9035 -DE/DX = 0.0 ! ! D19 D(8,2,11,12) -176.9112 -DE/DX = 0.0 ! ! D20 D(8,2,11,13) 1.9238 -DE/DX = 0.0 ! ! D21 D(1,5,8,2) 42.1705 -DE/DX = 0.0 ! ! D22 D(1,5,8,9) -78.0426 -DE/DX = 0.0 ! ! D23 D(1,5,8,10) 165.878 -DE/DX = 0.0 ! ! D24 D(6,5,8,2) 165.8801 -DE/DX = 0.0 ! ! D25 D(6,5,8,9) 45.667 -DE/DX = 0.0 ! ! D26 D(6,5,8,10) -70.4124 -DE/DX = 0.0 ! ! D27 D(7,5,8,2) -78.0402 -DE/DX = 0.0 ! ! D28 D(7,5,8,9) 161.7467 -DE/DX = 0.0 ! ! D29 D(7,5,8,10) 45.6673 -DE/DX = 0.0 ! ! D30 D(2,11,13,1) 13.7921 -DE/DX = 0.0 ! ! D31 D(2,11,13,14) -167.3456 -DE/DX = 0.0 ! ! D32 D(12,11,13,1) -167.3491 -DE/DX = 0.0 ! ! D33 D(12,11,13,14) 11.5132 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.708635 1.417329 0.696508 2 6 0 1.452845 -1.417575 0.509070 3 1 0 1.296614 -2.487714 0.397723 4 1 0 1.861843 2.487439 0.812192 5 6 0 2.202096 0.745277 -0.564641 6 1 0 3.088827 1.255033 -0.956995 7 1 0 1.424958 0.849047 -1.340178 8 6 0 2.509044 -0.745943 -0.338834 9 1 0 3.481365 -0.849847 0.171056 10 1 0 2.618384 -1.255928 -1.302186 11 6 0 0.779505 -0.717552 1.436628 12 1 0 0.054874 -1.206553 2.082712 13 6 0 1.024638 0.717598 1.616446 14 1 0 0.624814 1.206856 2.500996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852585 0.000000 3 H 3.938070 1.087201 0.000000 4 H 1.087194 3.938057 5.024282 0.000000 5 C 1.511838 2.528271 3.492602 2.246457 0.000000 6 H 2.159941 3.459569 4.365254 2.480794 1.095484 7 H 2.133426 2.925418 3.764405 2.740053 1.102801 8 C 2.528306 1.511815 2.246390 3.492633 1.539136 9 H 2.925536 2.133415 2.739913 3.764490 2.173062 10 H 3.459584 2.159920 2.480738 4.365288 2.173037 11 C 2.443108 1.343050 2.116648 3.439962 2.858095 12 H 3.397241 2.115468 2.454074 4.304060 3.927936 13 C 1.343042 2.443073 3.439954 2.116618 2.478773 14 H 2.115453 3.397211 4.304059 2.454015 3.478362 6 7 8 9 10 6 H 0.000000 7 H 1.755025 0.000000 8 C 2.173057 2.172999 0.000000 9 H 2.420145 3.065759 1.102811 0.000000 10 H 2.577867 2.420048 1.095485 1.755015 0.000000 11 C 3.866975 3.252921 2.478785 2.986507 3.342518 12 H 4.950162 4.221232 3.478362 3.939862 4.246358 13 C 3.342501 2.986496 2.858065 3.252929 3.866943 14 H 4.246337 3.939908 3.927897 4.221200 4.950133 11 12 13 14 11 C 0.000000 12 H 1.087031 0.000000 13 C 1.466997 2.204587 0.000000 14 H 2.204576 2.514823 1.087042 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 -0.113726 1.424846 0.064250 2 6 0 -0.113415 -1.424840 -0.064306 3 1 0 -0.115918 -2.505340 -0.184799 4 1 0 -0.116508 2.505324 0.184877 5 6 0 1.194941 0.731468 -0.239509 6 1 0 2.036023 1.272273 0.207923 7 1 0 1.359769 0.763121 -1.329464 8 6 0 1.195082 -0.731222 0.239530 9 1 0 1.359898 -0.762926 1.329494 10 1 0 2.036289 -1.271836 -0.207902 11 6 0 -1.259761 -0.726207 -0.104124 12 1 0 -2.209346 -1.227718 -0.272685 13 6 0 -1.259891 0.725934 0.104119 14 1 0 -2.209580 1.227234 0.272792 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0567301 5.0450037 2.6752861 ********************************************************************** 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) (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 -- -10.18522 -10.18502 -10.18152 -10.18152 -10.17889 Alpha occ. eigenvalues -- -10.17857 -0.83076 -0.73502 -0.73463 -0.61266 Alpha occ. eigenvalues -- -0.58212 -0.49984 -0.48212 -0.43682 -0.41469 Alpha occ. eigenvalues -- -0.40891 -0.38549 -0.36433 -0.32781 -0.31277 Alpha occ. eigenvalues -- -0.29979 -0.20597 Alpha virt. eigenvalues -- -0.01786 0.08651 0.09781 0.13999 0.14111 Alpha virt. eigenvalues -- 0.15356 0.16849 0.17366 0.19481 0.21191 Alpha virt. eigenvalues -- 0.23339 0.25561 0.26911 0.34027 0.40651 Alpha virt. eigenvalues -- 0.47908 0.48110 0.52932 0.55092 0.57774 Alpha virt. eigenvalues -- 0.58453 0.59688 0.60725 0.63625 0.63947 Alpha virt. eigenvalues -- 0.64085 0.65977 0.71862 0.72743 0.76035 Alpha virt. eigenvalues -- 0.81955 0.83003 0.83471 0.84808 0.85552 Alpha virt. eigenvalues -- 0.89224 0.89380 0.92911 0.92918 0.96012 Alpha virt. eigenvalues -- 1.05035 1.05053 1.06345 1.16375 1.24380 Alpha virt. eigenvalues -- 1.31174 1.33496 1.37065 1.40887 1.43130 Alpha virt. eigenvalues -- 1.48112 1.52346 1.65268 1.69650 1.77013 Alpha virt. eigenvalues -- 1.80179 1.83316 1.86672 1.87799 1.88012 Alpha virt. eigenvalues -- 1.90214 1.95494 1.99588 2.02492 2.03019 Alpha virt. eigenvalues -- 2.09180 2.12281 2.17138 2.18193 2.24932 Alpha virt. eigenvalues -- 2.32219 2.33290 2.34748 2.37992 2.39129 Alpha virt. eigenvalues -- 2.44509 2.45562 2.46529 2.47869 2.49267 Alpha virt. eigenvalues -- 2.53061 2.56227 2.59540 2.63504 2.66718 Alpha virt. eigenvalues -- 2.67306 2.70333 2.81985 2.83176 2.88517 Alpha virt. eigenvalues -- 2.89203 3.01491 3.02780 3.25003 3.26118 Alpha virt. eigenvalues -- 3.27033 3.27707 3.31622 3.43021 3.48085 Alpha virt. eigenvalues -- 3.52694 3.76955 4.15469 4.22625 4.31368 Alpha virt. eigenvalues -- 4.51366 4.52837 4.76389 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18522 -10.18502 -10.18152 -10.18152 -10.17889 1 1 C 1S 0.02233 0.02444 0.53980 0.81939 -0.10970 2 2S 0.00081 0.00111 0.02683 0.04071 -0.00591 3 2PX -0.00013 -0.00006 0.00005 0.00012 0.00021 4 2PY 0.00013 -0.00001 -0.00004 -0.00006 0.00017 5 2PZ 0.00001 0.00003 -0.00001 -0.00004 0.00002 6 3S 0.00323 0.00431 -0.00823 -0.01256 0.00520 7 3PX 0.00207 0.00183 0.00011 0.00003 -0.00116 8 3PY -0.00143 -0.00177 0.00171 0.00215 -0.00162 9 3PZ -0.00037 -0.00045 0.00035 0.00033 -0.00014 10 4XX -0.00050 -0.00046 -0.00495 -0.00760 0.00083 11 4YY -0.00031 -0.00032 -0.00492 -0.00747 0.00081 12 4ZZ -0.00041 -0.00030 -0.00517 -0.00783 0.00091 13 4XY 0.00008 0.00013 0.00010 0.00011 -0.00002 14 4XZ 0.00003 0.00007 0.00000 -0.00004 0.00002 15 4YZ -0.00005 0.00005 0.00002 0.00004 -0.00001 16 2 C 1S 0.02237 -0.02443 0.81812 -0.54173 -0.11030 17 2S 0.00081 -0.00111 0.04065 -0.02691 -0.00594 18 2PX -0.00013 0.00006 0.00009 -0.00009 0.00021 19 2PY -0.00013 -0.00001 0.00006 -0.00003 -0.00017 20 2PZ -0.00001 0.00003 0.00003 -0.00004 -0.00002 21 3S 0.00324 -0.00430 -0.01250 0.00832 0.00525 22 3PX 0.00207 -0.00183 0.00011 0.00001 -0.00117 23 3PY 0.00143 -0.00177 -0.00242 0.00131 0.00164 24 3PZ 0.00037 -0.00045 -0.00045 0.00016 0.00014 25 4XX -0.00050 0.00046 -0.00753 0.00505 0.00083 26 4YY -0.00031 0.00032 -0.00746 0.00494 0.00081 27 4ZZ -0.00041 0.00030 -0.00783 0.00518 0.00092 28 4XY -0.00008 0.00013 -0.00013 0.00007 0.00002 29 4XZ -0.00003 0.00007 0.00002 -0.00003 -0.00002 30 4YZ -0.00005 -0.00005 0.00003 -0.00003 -0.00001 31 3 H 1S -0.00006 0.00006 -0.00046 0.00027 0.00008 32 2S 0.00043 -0.00021 0.00096 -0.00078 0.00018 33 3PX -0.00007 0.00008 -0.00003 0.00001 -0.00001 34 3PY 0.00002 0.00002 -0.00022 0.00014 0.00011 35 3PZ 0.00000 0.00001 -0.00001 0.00001 0.00000 36 4 H 1S -0.00006 -0.00006 -0.00031 -0.00043 0.00008 37 2S 0.00043 0.00021 0.00058 0.00109 0.00018 38 3PX -0.00007 -0.00008 -0.00002 -0.00002 -0.00001 39 3PY -0.00002 0.00002 0.00014 0.00022 -0.00011 40 3PZ 0.00000 0.00001 0.00001 0.00002 0.00000 41 5 C 1S 0.70139 0.70225 -0.01708 -0.02856 0.00243 42 2S 0.03524 0.03568 -0.00106 -0.00144 0.00007 43 2PX -0.00003 0.00002 0.00014 0.00012 0.00006 44 2PY 0.00003 -0.00001 0.00008 -0.00012 -0.00001 45 2PZ -0.00006 -0.00002 0.00004 -0.00009 0.00002 46 3S -0.01099 -0.01861 0.00208 0.00350 -0.00067 47 3PX 0.00122 0.00141 -0.00145 -0.00143 0.00019 48 3PY -0.00109 0.00213 -0.00018 0.00048 -0.00005 49 3PZ 0.00016 -0.00113 -0.00033 0.00066 -0.00018 50 4XX -0.00632 -0.00611 -0.00006 -0.00001 0.00003 51 4YY -0.00656 -0.00603 0.00000 0.00004 0.00000 52 4ZZ -0.00621 -0.00599 0.00002 0.00017 -0.00005 53 4XY 0.00012 0.00008 0.00010 0.00011 -0.00004 54 4XZ 0.00004 0.00007 0.00004 0.00005 -0.00003 55 4YZ 0.00012 -0.00002 -0.00005 -0.00003 0.00001 56 6 H 1S -0.00014 0.00009 0.00006 -0.00008 0.00003 57 2S 0.00162 0.00198 0.00057 -0.00014 0.00014 58 3PX 0.00010 0.00010 -0.00006 -0.00002 -0.00002 59 3PY 0.00008 0.00007 -0.00003 0.00001 0.00000 60 3PZ 0.00010 0.00014 -0.00001 -0.00004 0.00001 61 7 H 1S -0.00011 0.00016 -0.00021 -0.00009 0.00000 62 2S 0.00205 0.00182 0.00007 0.00049 -0.00007 63 3PX -0.00004 -0.00002 0.00000 -0.00007 0.00004 64 3PY -0.00006 -0.00001 0.00008 0.00002 -0.00001 65 3PZ -0.00014 -0.00020 0.00006 0.00007 0.00001 66 8 C 1S 0.70214 -0.70150 -0.02693 0.01958 0.00245 67 2S 0.03528 -0.03564 -0.00154 0.00091 0.00007 68 2PX -0.00003 -0.00002 0.00018 -0.00005 0.00006 69 2PY -0.00003 -0.00001 -0.00002 -0.00014 0.00001 70 2PZ 0.00006 -0.00002 0.00000 -0.00010 -0.00002 71 3S -0.01101 0.01859 0.00328 -0.00240 -0.00068 72 3PX 0.00122 -0.00141 -0.00190 0.00075 0.00020 73 3PY 0.00109 0.00213 -0.00002 0.00051 0.00005 74 3PZ -0.00016 -0.00113 0.00005 0.00074 0.00019 75 4XX -0.00633 0.00610 -0.00006 -0.00001 0.00003 76 4YY -0.00656 0.00602 0.00002 -0.00004 0.00000 77 4ZZ -0.00622 0.00599 0.00009 -0.00014 -0.00005 78 4XY -0.00012 0.00008 -0.00013 0.00006 0.00004 79 4XZ -0.00004 0.00007 -0.00006 0.00003 0.00003 80 4YZ 0.00012 0.00002 -0.00005 0.00001 0.00001 81 9 H 1S -0.00011 -0.00016 -0.00023 0.00000 0.00000 82 2S 0.00205 -0.00182 0.00025 -0.00042 -0.00008 83 3PX -0.00004 0.00002 -0.00003 0.00006 0.00004 84 3PY 0.00006 -0.00001 -0.00008 -0.00002 0.00001 85 3PZ 0.00014 -0.00020 -0.00009 0.00004 -0.00001 86 10 H 1S -0.00014 -0.00009 0.00002 0.00009 0.00003 87 2S 0.00162 -0.00198 0.00047 0.00036 0.00014 88 3PX 0.00010 -0.00010 -0.00006 0.00000 -0.00002 89 3PY -0.00008 0.00007 0.00002 0.00002 0.00000 90 3PZ -0.00010 0.00014 0.00003 -0.00003 -0.00001 91 11 C 1S 0.00106 -0.00178 0.12710 -0.07426 0.69540 92 2S -0.00012 -0.00019 0.00577 -0.00346 0.03452 93 2PX -0.00011 0.00000 -0.00024 0.00018 0.00005 94 2PY 0.00000 -0.00005 0.00008 -0.00019 -0.00010 95 2PZ 0.00000 0.00005 -0.00002 0.00000 -0.00001 96 3S 0.00044 0.00227 0.00330 -0.00252 -0.00827 97 3PX 0.00018 0.00094 0.00213 -0.00166 -0.00143 98 3PY -0.00038 0.00157 -0.00034 0.00020 0.00069 99 3PZ -0.00001 0.00015 0.00028 -0.00014 -0.00017 100 4XX -0.00003 -0.00004 -0.00144 0.00087 -0.00643 101 4YY 0.00001 -0.00001 -0.00145 0.00084 -0.00679 102 4ZZ -0.00012 -0.00004 -0.00138 0.00077 -0.00677 103 4XY -0.00005 0.00000 0.00005 0.00003 -0.00001 104 4XZ 0.00001 -0.00003 -0.00001 -0.00001 0.00006 105 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00002 106 12 H 1S -0.00003 0.00007 -0.00004 -0.00001 -0.00038 107 2S 0.00014 0.00034 0.00063 -0.00032 0.00104 108 3PX 0.00002 0.00001 0.00004 -0.00004 -0.00012 109 3PY 0.00002 -0.00002 0.00004 0.00001 -0.00010 110 3PZ 0.00000 0.00001 0.00000 0.00000 -0.00002 111 13 C 1S 0.00106 0.00178 0.08774 0.11820 0.69117 112 2S -0.00012 0.00019 0.00395 0.00545 0.03431 113 2PX -0.00011 0.00000 -0.00015 -0.00026 0.00005 114 2PY 0.00000 -0.00005 0.00000 -0.00020 0.00010 115 2PZ 0.00000 0.00005 0.00002 0.00001 0.00001 116 3S 0.00044 -0.00227 0.00204 0.00361 -0.00816 117 3PX 0.00018 -0.00094 0.00130 0.00236 -0.00140 118 3PY 0.00038 0.00157 0.00023 0.00031 -0.00071 119 3PZ 0.00001 0.00015 -0.00020 -0.00024 0.00017 120 4XX -0.00003 0.00004 -0.00098 -0.00137 -0.00640 121 4YY 0.00001 0.00001 -0.00101 -0.00134 -0.00676 122 4ZZ -0.00012 0.00004 -0.00097 -0.00126 -0.00673 123 4XY 0.00005 0.00000 -0.00006 0.00001 0.00001 124 4XZ -0.00001 -0.00003 0.00001 -0.00001 -0.00006 125 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00002 126 14 H 1S -0.00003 -0.00007 -0.00004 -0.00001 -0.00038 127 2S 0.00014 -0.00034 0.00045 0.00054 0.00104 128 3PX 0.00002 -0.00001 0.00003 0.00005 -0.00012 129 3PY -0.00002 -0.00002 -0.00004 -0.00001 0.00010 130 3PZ 0.00000 0.00001 0.00000 -0.00001 0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -10.17857 -0.83076 -0.73502 -0.73463 -0.61266 1 1 C 1S -0.09891 -0.09281 0.01579 0.12706 0.01455 2 2S -0.00533 0.17719 -0.03084 -0.24712 -0.02825 3 2PX 0.00015 -0.01115 0.11012 0.02173 0.17001 4 2PY 0.00011 -0.05656 0.01128 0.02340 0.00631 5 2PZ -0.00001 -0.00650 -0.01050 0.00620 -0.03176 6 3S 0.00804 0.11079 -0.02472 -0.19605 -0.03827 7 3PX -0.00095 0.00018 0.01649 -0.00053 0.04123 8 3PY -0.00310 -0.00575 0.00250 0.00514 0.00665 9 3PZ -0.00021 -0.00097 -0.00185 0.00172 -0.00827 10 4XX 0.00062 0.00303 0.00180 -0.00257 0.00204 11 4YY 0.00065 -0.00075 0.00010 0.00443 0.00016 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129 3PY 0.00002 0.00004 0.00012 0.00001 0.00000 130 3PZ -0.00001 0.00000 0.00000 0.00001 0.00000 101 102 103 104 105 101 4YY 0.00137 102 4ZZ 0.00010 0.00090 103 4XY 0.00000 0.00000 0.00116 104 4XZ 0.00000 0.00000 0.00000 0.00048 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00061 106 12 H 1S -0.00119 -0.00074 0.00233 0.00023 0.00004 107 2S -0.00202 -0.00084 0.00060 0.00005 0.00001 108 3PX -0.00008 -0.00005 0.00003 0.00001 0.00000 109 3PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 110 3PZ 0.00000 0.00000 0.00000 -0.00007 0.00001 111 13 C 1S -0.00020 0.00000 0.00000 0.00000 -0.00001 112 2S 0.00333 -0.00025 0.00000 0.00000 0.00013 113 2PX 0.00000 0.00000 0.00156 0.00004 0.00000 114 2PY 0.00238 -0.00055 0.00000 0.00000 0.00031 115 2PZ 0.00028 0.00002 0.00000 0.00000 0.00131 116 3S 0.00360 -0.00052 0.00000 0.00000 0.00005 117 3PX 0.00000 0.00000 0.00021 0.00000 0.00000 118 3PY 0.00130 -0.00039 0.00000 0.00000 0.00004 119 3PZ 0.00019 -0.00007 0.00000 0.00000 0.00117 120 4XX -0.00004 0.00000 0.00000 0.00000 0.00000 121 4YY -0.00005 -0.00006 0.00000 0.00000 0.00000 122 4ZZ -0.00006 0.00001 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 -0.00020 -0.00001 0.00000 124 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 126 14 H 1S 0.00001 0.00000 0.00005 0.00000 0.00000 127 2S -0.00022 0.00006 0.00030 0.00001 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 12 H 1S 0.22163 107 2S 0.12300 0.17849 108 3PX 0.00000 0.00000 0.00044 109 3PY 0.00000 0.00000 0.00000 0.00021 110 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 111 13 C 1S 0.00000 0.00017 0.00000 0.00000 0.00000 112 2S -0.00015 -0.00248 0.00000 0.00001 0.00000 113 2PX -0.00011 -0.00216 0.00000 0.00000 0.00000 114 2PY -0.00051 -0.00776 -0.00001 0.00005 0.00000 115 2PZ -0.00001 -0.00025 0.00000 0.00000 0.00000 116 3S -0.00426 -0.01658 -0.00004 0.00002 -0.00001 117 3PX 0.00060 0.00091 0.00000 0.00004 0.00000 118 3PY -0.00282 -0.01071 -0.00003 0.00012 0.00000 119 3PZ -0.00017 -0.00072 0.00000 0.00001 0.00001 120 4XX 0.00000 0.00019 0.00000 0.00000 0.00000 121 4YY 0.00001 -0.00022 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00006 0.00000 0.00000 0.00000 123 4XY 0.00005 0.00030 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S -0.00001 -0.00073 0.00000 0.00000 0.00000 127 2S -0.00073 -0.00401 0.00000 -0.00005 0.00000 128 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 13 C 1S 2.05300 112 2S -0.01408 0.32956 113 2PX 0.00000 0.00000 0.42097 114 2PY 0.00000 0.00000 0.00000 0.40565 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.33694 116 3S -0.02921 0.20051 0.00000 0.00000 0.00000 117 3PX 0.00000 0.00000 0.05796 0.00000 0.00000 118 3PY 0.00000 0.00000 0.00000 0.07410 0.00000 119 3PZ 0.00000 0.00000 0.00000 0.00000 0.12900 120 4XX -0.00131 -0.00276 0.00000 0.00000 0.00000 121 4YY -0.00129 -0.00344 0.00000 0.00000 0.00000 122 4ZZ -0.00090 -0.01112 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S -0.00206 0.03256 0.07542 0.02060 0.00234 127 2S -0.00172 0.01733 0.05164 0.01395 0.00151 128 3PX -0.00021 0.00241 0.00100 0.00139 0.00015 129 3PY -0.00006 0.00064 0.00138 0.00015 0.00005 130 3PZ -0.00001 0.00007 0.00016 0.00005 0.00110 116 117 118 119 120 116 3S 0.21769 117 3PX 0.00000 0.03500 118 3PY 0.00000 0.00000 0.04846 119 3PZ 0.00000 0.00000 0.00000 0.15594 120 4XX -0.00134 0.00000 0.00000 0.00000 0.00112 121 4YY -0.00187 0.00000 0.00000 0.00000 -0.00022 122 4ZZ -0.00667 0.00000 0.00000 0.00000 0.00008 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.04014 0.02907 0.00785 0.00091 0.00216 127 2S 0.03279 0.02577 0.00802 0.00075 0.00298 128 3PX 0.00107 -0.00002 0.00021 0.00003 0.00004 129 3PY 0.00034 0.00020 0.00019 0.00002 -0.00002 130 3PZ 0.00004 0.00003 0.00001 0.00109 -0.00001 121 122 123 124 125 121 4YY 0.00137 122 4ZZ 0.00010 0.00090 123 4XY 0.00000 0.00000 0.00116 124 4XZ 0.00000 0.00000 0.00000 0.00048 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00061 126 14 H 1S -0.00119 -0.00074 0.00233 0.00023 0.00004 127 2S -0.00203 -0.00084 0.00060 0.00005 0.00001 128 3PX -0.00008 -0.00005 0.00003 0.00001 0.00000 129 3PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 -0.00007 0.00001 126 127 128 129 130 126 14 H 1S 0.22163 127 2S 0.12300 0.17849 128 3PX 0.00000 0.00000 0.00044 129 3PY 0.00000 0.00000 0.00000 0.00021 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.70959 3 2PX 0.74294 4 2PY 0.73437 5 2PZ 0.56587 6 3S 0.53000 7 3PX 0.17820 8 3PY 0.22351 9 3PZ 0.41422 10 4XX 0.00034 11 4YY 0.00058 12 4ZZ -0.02370 13 4XY 0.00980 14 4XZ 0.00650 15 4YZ 0.00204 16 2 C 1S 1.99190 17 2S 0.70959 18 2PX 0.74296 19 2PY 0.73436 20 2PZ 0.56586 21 3S 0.53000 22 3PX 0.17819 23 3PY 0.22351 24 3PZ 0.41422 25 4XX 0.00034 26 4YY 0.00057 27 4ZZ -0.02370 28 4XY 0.00980 29 4XZ 0.00650 30 4YZ 0.00204 31 3 H 1S 0.53706 32 2S 0.36767 33 3PX 0.00203 34 3PY 0.00800 35 3PZ 0.00291 36 4 H 1S 0.53706 37 2S 0.36766 38 3PX 0.00203 39 3PY 0.00800 40 3PZ 0.00291 41 5 C 1S 1.99215 42 2S 0.68507 43 2PX 0.70432 44 2PY 0.69317 45 2PZ 0.70807 46 3S 0.58880 47 3PX 0.28111 48 3PY 0.24065 49 3PZ 0.31499 50 4XX -0.00510 51 4YY -0.00506 52 4ZZ -0.00617 53 4XY 0.00991 54 4XZ 0.00525 55 4YZ 0.00483 56 6 H 1S 0.53489 57 2S 0.35509 58 3PX 0.00527 59 3PY 0.00344 60 3PZ 0.00321 61 7 H 1S 0.52944 62 2S 0.34745 63 3PX 0.00247 64 3PY 0.00223 65 3PZ 0.00720 66 8 C 1S 1.99215 67 2S 0.68507 68 2PX 0.70433 69 2PY 0.69317 70 2PZ 0.70807 71 3S 0.58880 72 3PX 0.28111 73 3PY 0.24064 74 3PZ 0.31499 75 4XX -0.00510 76 4YY -0.00506 77 4ZZ -0.00617 78 4XY 0.00991 79 4XZ 0.00525 80 4YZ 0.00483 81 9 H 1S 0.52943 82 2S 0.34746 83 3PX 0.00247 84 3PY 0.00223 85 3PZ 0.00720 86 10 H 1S 0.53489 87 2S 0.35509 88 3PX 0.00527 89 3PY 0.00344 90 3PZ 0.00321 91 11 C 1S 1.99188 92 2S 0.71040 93 2PX 0.75695 94 2PY 0.73199 95 2PZ 0.57718 96 3S 0.49952 97 3PX 0.18722 98 3PY 0.19216 99 3PZ 0.42850 100 4XX -0.00010 101 4YY -0.00053 102 4ZZ -0.02380 103 4XY 0.01146 104 4XZ 0.00393 105 4YZ 0.00525 106 12 H 1S 0.53831 107 2S 0.37027 108 3PX 0.00665 109 3PY 0.00331 110 3PZ 0.00293 111 13 C 1S 1.99188 112 2S 0.71040 113 2PX 0.75694 114 2PY 0.73200 115 2PZ 0.57718 116 3S 0.49952 117 3PX 0.18724 118 3PY 0.19215 119 3PZ 0.42850 120 4XX -0.00010 121 4YY -0.00053 122 4ZZ -0.02380 123 4XY 0.01146 124 4XZ 0.00393 125 4YZ 0.00526 126 14 H 1S 0.53831 127 2S 0.37028 128 3PX 0.00665 129 3PY 0.00331 130 3PZ 0.00293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900221 -0.040284 0.000342 0.370958 0.372373 -0.029553 2 C -0.040284 4.900236 0.370955 0.000341 -0.028928 0.003846 3 H 0.000342 0.370955 0.633089 0.000013 0.003737 -0.000151 4 H 0.370958 0.000341 0.000013 0.633080 -0.050079 -0.004963 5 C 0.372373 -0.028928 0.003737 -0.050079 4.928625 0.372797 6 H -0.029553 0.003846 -0.000151 -0.004963 0.372797 0.634356 7 H -0.042282 0.001481 0.000055 0.002490 0.369902 -0.037957 8 C -0.028931 0.372377 -0.050084 0.003736 0.373203 -0.032690 9 H 0.001483 -0.042285 0.002489 0.000055 -0.036817 -0.007836 10 H 0.003846 -0.029555 -0.004963 -0.000151 -0.032690 -0.000020 11 C -0.037086 0.657477 -0.033907 0.005022 -0.026224 0.000812 12 H 0.005887 -0.048316 -0.008748 -0.000175 -0.000062 0.000009 13 C 0.657489 -0.037086 0.005022 -0.033907 -0.040198 0.003416 14 H -0.048316 0.005887 -0.000175 -0.008750 0.006356 -0.000155 7 8 9 10 11 12 1 C -0.042282 -0.028931 0.001483 0.003846 -0.037086 0.005887 2 C 0.001481 0.372377 -0.042285 -0.029555 0.657477 -0.048316 3 H 0.000055 -0.050084 0.002489 -0.004963 -0.033907 -0.008748 4 H 0.002490 0.003736 0.000055 -0.000151 0.005022 -0.000175 5 C 0.369902 0.373203 -0.036817 -0.032690 -0.026224 -0.000062 6 H -0.037957 -0.032690 -0.007836 -0.000020 0.000812 0.000009 7 H 0.636604 -0.036822 0.006897 -0.007837 0.003678 0.000007 8 C -0.036822 4.928623 0.369904 0.372798 -0.040200 0.006356 9 H 0.006897 0.369904 0.636604 -0.037960 -0.007253 -0.000177 10 H -0.007837 0.372798 -0.037960 0.634361 0.003417 -0.000155 11 C 0.003678 -0.040200 -0.007253 0.003417 4.783966 0.371804 12 H 0.000007 0.006356 -0.000177 -0.000155 0.371804 0.646985 13 C -0.007253 -0.026220 0.003677 0.000812 0.436885 -0.046370 14 H -0.000177 -0.000062 0.000007 0.000009 -0.046372 -0.005576 13 14 1 C 0.657489 -0.048316 2 C -0.037086 0.005887 3 H 0.005022 -0.000175 4 H -0.033907 -0.008750 5 C -0.040198 0.006356 6 H 0.003416 -0.000155 7 H -0.007253 -0.000177 8 C -0.026220 -0.000062 9 H 0.003677 0.000007 10 H 0.000812 0.000009 11 C 0.436885 -0.046372 12 H -0.046370 -0.005576 13 C 4.783959 0.371800 14 H 0.371800 0.646997 Mulliken charges: 1 1 C -0.086145 2 C -0.086147 3 H 0.082326 4 H 0.082329 5 C -0.211994 6 H 0.098088 7 H 0.111214 8 C -0.211989 9 H 0.111213 10 H 0.098090 11 C -0.072019 12 H 0.078533 13 C -0.072026 14 H 0.078527 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003816 2 C -0.003821 5 C -0.002691 8 C -0.002687 11 C 0.006514 13 C 0.006502 Electronic spatial extent (au): = 508.0135 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3938 Y= 0.0000 Z= 0.0002 Tot= 0.3938 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2664 YY= -34.6049 ZZ= -38.5259 XY= 0.0000 XZ= -0.0002 YZ= 0.3780 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5327 YY= 1.1942 ZZ= -2.7268 XY= 0.0000 XZ= -0.0002 YZ= 0.3780 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6055 YYY= 0.0003 ZZZ= 0.0003 XYY= 0.2394 XXY= -0.0009 XXZ= 0.0006 XZZ= 2.6350 YZZ= 0.0003 YYZ= 0.0007 XYZ= -0.6890 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.1343 YYYY= -295.9911 ZZZZ= -60.8691 XXXY= 0.0015 XXXZ= -0.0016 YYYX= -0.0012 YYYZ= 4.0558 ZZZX= 0.0000 ZZZY= -1.8897 XXYY= -102.1732 XXZZ= -65.2878 YYZZ= -67.1214 XXYZ= 2.9369 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.186310446762D+02 E-N=-9.770920932477D+02 KE= 2.310925623849D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185220 15.882736 2 O -10.185016 15.888129 3 O -10.181522 15.879498 4 O -10.181517 15.879588 5 O -10.178886 15.879141 6 O -10.178569 15.886577 7 O -0.830758 1.423358 8 O -0.735019 1.486554 9 O -0.734632 1.575740 10 O -0.612657 1.426296 11 O -0.582123 1.407656 12 O -0.499837 0.930586 13 O -0.482116 1.203680 14 O -0.436818 1.017472 15 O -0.414688 1.374856 16 O -0.408909 1.198470 17 O -0.385493 1.194520 18 O -0.364335 1.088481 19 O -0.327811 1.371343 20 O -0.312768 1.331484 21 O -0.299787 1.034937 22 O -0.205974 1.185180 23 V -0.017861 1.274153 24 V 0.086512 1.272317 25 V 0.097810 0.943559 26 V 0.139985 0.928152 27 V 0.141108 1.053561 28 V 0.153557 0.988753 29 V 0.168494 1.271800 30 V 0.173657 1.212668 31 V 0.194808 1.183059 32 V 0.211910 1.075874 33 V 0.233394 1.418068 34 V 0.255606 1.637703 35 V 0.269113 1.457968 36 V 0.340269 1.408237 37 V 0.406508 1.798664 38 V 0.479080 1.620560 39 V 0.481096 1.514445 40 V 0.529316 1.942693 41 V 0.550923 1.764117 42 V 0.577741 1.918234 43 V 0.584534 2.097182 44 V 0.596884 2.240345 45 V 0.607245 2.041735 46 V 0.636253 2.121260 47 V 0.639469 1.989468 48 V 0.640851 2.549088 49 V 0.659771 2.260809 50 V 0.718616 2.250012 51 V 0.727432 2.203899 52 V 0.760345 2.526524 53 V 0.819550 2.546587 54 V 0.830028 2.589145 55 V 0.834712 2.475131 56 V 0.848084 2.549507 57 V 0.855521 2.491178 58 V 0.892239 2.400143 59 V 0.893803 2.591417 60 V 0.929113 2.487707 61 V 0.929177 2.560597 62 V 0.960124 2.434440 63 V 1.050345 2.162048 64 V 1.050531 2.140437 65 V 1.063450 2.165956 66 V 1.163746 2.258471 67 V 1.243797 2.313259 68 V 1.311737 2.373888 69 V 1.334955 2.336992 70 V 1.370652 2.440744 71 V 1.408872 2.458638 72 V 1.431301 2.547647 73 V 1.481125 2.528681 74 V 1.523456 2.588975 75 V 1.652684 2.655815 76 V 1.696502 2.952542 77 V 1.770129 2.911034 78 V 1.801790 2.911576 79 V 1.833158 2.885936 80 V 1.866722 3.197094 81 V 1.877990 3.096486 82 V 1.880119 3.286278 83 V 1.902143 2.973594 84 V 1.954936 3.254851 85 V 1.995881 3.080082 86 V 2.024916 3.299737 87 V 2.030185 3.185420 88 V 2.091800 3.299814 89 V 2.122815 3.257776 90 V 2.171378 3.369315 91 V 2.181930 3.277046 92 V 2.249316 3.177733 93 V 2.322190 3.367162 94 V 2.332899 3.629961 95 V 2.347484 3.367826 96 V 2.379916 3.567583 97 V 2.391288 3.297219 98 V 2.445093 3.369009 99 V 2.455621 3.454001 100 V 2.465290 3.775349 101 V 2.478689 3.764146 102 V 2.492675 3.601862 103 V 2.530608 4.018822 104 V 2.562273 3.785580 105 V 2.595400 3.613552 106 V 2.635037 3.705184 107 V 2.667176 3.773711 108 V 2.673057 3.828147 109 V 2.703328 3.766450 110 V 2.819853 3.827636 111 V 2.831759 4.117023 112 V 2.885166 4.038678 113 V 2.892034 4.144700 114 V 3.014905 4.431103 115 V 3.027803 4.639827 116 V 3.250027 4.925043 117 V 3.261181 4.914225 118 V 3.270326 4.807170 119 V 3.277073 4.926623 120 V 3.316218 4.973028 121 V 3.430211 5.165786 122 V 3.480848 5.084598 123 V 3.526938 5.278627 124 V 3.769550 5.743289 125 V 4.154693 10.064134 126 V 4.226252 10.092503 127 V 4.313675 9.938673 128 V 4.513657 10.099081 129 V 4.528371 10.028971 130 V 4.763887 10.180534 Total kinetic energy from orbitals= 2.310925623849D+02 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RB3LYP|6-31G(d,p)|C6H8|TYL214|21-M ar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,1.7086348101,1 .4173288847,0.69650786|C,1.4528452461,-1.417574548,0.5090696012|H,1.29 66138828,-2.4877141397,0.397722816|H,1.8618427905,2.4874386995,0.81219 19|C,2.2020961743,0.7452766168,-0.5646406291|H,3.0888270613,1.25503308 89,-0.9569952582|H,1.424958092,0.8490473607,-1.3401779278|C,2.50904406 57,-0.7459427813,-0.3388339109|H,3.4813650472,-0.8498467911,0.17105558 64|H,2.6183841009,-1.25592824,-1.3021857045|C,0.7795050524,-0.71755213 95,1.4366278268|H,0.05487386,-1.206553086,2.0827121817|C,1.0246376423, 0.7175979745,1.61644608|H,0.6248141744,1.2068561005,2.5009955783||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-233.4309625|RMSD=2.329e-009|RMSF=7. 190e-006|Dipole=0.0917896,-0.0000523,-0.1248308|Quadrupole=-0.8847213, 0.8378655,0.0468558,0.3798297,-1.487198,0.2791072|PG=C01 [X(C6H8)]||@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 9 minutes 24.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 21 23:16:04 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=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: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_cyclohexene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.7086348101,1.4173288847,0.69650786 C,0,1.4528452461,-1.417574548,0.5090696012 H,0,1.2966138828,-2.4877141397,0.397722816 H,0,1.8618427905,2.4874386995,0.8121919 C,0,2.2020961743,0.7452766168,-0.5646406291 H,0,3.0888270613,1.2550330889,-0.9569952582 H,0,1.424958092,0.8490473607,-1.3401779278 C,0,2.5090440657,-0.7459427813,-0.3388339109 H,0,3.4813650472,-0.8498467911,0.1710555864 H,0,2.6183841009,-1.25592824,-1.3021857045 C,0,0.7795050524,-0.7175521395,1.4366278268 H,0,0.05487386,-1.206553086,2.0827121817 C,0,1.0246376423,0.7175979745,1.61644608 H,0,0.6248141744,1.2068561005,2.5009955783 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0872 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5118 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.343 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0872 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.5118 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.343 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0955 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.1028 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.5391 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.1028 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0955 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.087 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.467 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.087 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 118.7055 calculate D2E/DX2 analytically ! ! A2 A(4,1,13) 120.7773 calculate D2E/DX2 analytically ! ! A3 A(5,1,13) 120.3989 calculate D2E/DX2 analytically ! ! A4 A(3,2,8) 118.7009 calculate D2E/DX2 analytically ! ! A5 A(3,2,11) 120.7789 calculate D2E/DX2 analytically ! ! A6 A(8,2,11) 120.401 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.862 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 108.3483 calculate D2E/DX2 analytically ! ! A9 A(1,5,8) 111.9253 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 105.9473 calculate D2E/DX2 analytically ! ! A11 A(6,5,8) 109.9962 calculate D2E/DX2 analytically ! ! A12 A(7,5,8) 109.5651 calculate D2E/DX2 analytically ! ! A13 A(2,8,5) 111.9242 calculate D2E/DX2 analytically ! ! A14 A(2,8,9) 108.3485 calculate D2E/DX2 analytically ! ! A15 A(2,8,10) 110.862 calculate D2E/DX2 analytically ! ! A16 A(5,8,9) 109.5694 calculate D2E/DX2 analytically ! ! A17 A(5,8,10) 109.9946 calculate D2E/DX2 analytically ! ! A18 A(9,8,10) 105.9457 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 120.6786 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 120.716 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 118.5953 calculate D2E/DX2 analytically ! ! A22 A(1,13,11) 120.7195 calculate D2E/DX2 analytically ! ! A23 A(1,13,14) 120.677 calculate D2E/DX2 analytically ! ! A24 A(11,13,14) 118.5936 calculate D2E/DX2 analytically ! ! D1 D(4,1,5,6) 30.6612 calculate D2E/DX2 analytically ! ! D2 D(4,1,5,7) -85.1987 calculate D2E/DX2 analytically ! ! D3 D(4,1,5,8) 153.8829 calculate D2E/DX2 analytically ! ! D4 D(13,1,5,6) -153.2625 calculate D2E/DX2 analytically ! ! D5 D(13,1,5,7) 90.8776 calculate D2E/DX2 analytically ! ! D6 D(13,1,5,8) -30.0408 calculate D2E/DX2 analytically ! ! D7 D(4,1,13,11) 177.9111 calculate D2E/DX2 analytically ! ! D8 D(4,1,13,14) -0.9275 calculate D2E/DX2 analytically ! ! D9 D(5,1,13,11) 1.9169 calculate D2E/DX2 analytically ! ! D10 D(5,1,13,14) -176.9217 calculate D2E/DX2 analytically ! ! D11 D(3,2,8,5) 153.8907 calculate D2E/DX2 analytically ! ! D12 D(3,2,8,9) -85.1862 calculate D2E/DX2 analytically ! ! D13 D(3,2,8,10) 30.6719 calculate D2E/DX2 analytically ! ! D14 D(11,2,8,5) -30.0471 calculate D2E/DX2 analytically ! ! D15 D(11,2,8,9) 90.876 calculate D2E/DX2 analytically ! ! D16 D(11,2,8,10) -153.2659 calculate D2E/DX2 analytically ! ! D17 D(3,2,11,12) -0.9315 calculate D2E/DX2 analytically ! ! D18 D(3,2,11,13) 177.9035 calculate D2E/DX2 analytically ! ! D19 D(8,2,11,12) -176.9112 calculate D2E/DX2 analytically ! ! D20 D(8,2,11,13) 1.9238 calculate D2E/DX2 analytically ! ! D21 D(1,5,8,2) 42.1705 calculate D2E/DX2 analytically ! ! D22 D(1,5,8,9) -78.0426 calculate D2E/DX2 analytically ! ! D23 D(1,5,8,10) 165.878 calculate D2E/DX2 analytically ! ! D24 D(6,5,8,2) 165.8801 calculate D2E/DX2 analytically ! ! D25 D(6,5,8,9) 45.667 calculate D2E/DX2 analytically ! ! D26 D(6,5,8,10) -70.4124 calculate D2E/DX2 analytically ! ! D27 D(7,5,8,2) -78.0402 calculate D2E/DX2 analytically ! ! D28 D(7,5,8,9) 161.7467 calculate D2E/DX2 analytically ! ! D29 D(7,5,8,10) 45.6673 calculate D2E/DX2 analytically ! ! D30 D(2,11,13,1) 13.7921 calculate D2E/DX2 analytically ! ! D31 D(2,11,13,14) -167.3456 calculate D2E/DX2 analytically ! ! D32 D(12,11,13,1) -167.3491 calculate D2E/DX2 analytically ! ! D33 D(12,11,13,14) 11.5132 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 1.708635 1.417329 0.696508 2 6 0 1.452845 -1.417575 0.509070 3 1 0 1.296614 -2.487714 0.397723 4 1 0 1.861843 2.487439 0.812192 5 6 0 2.202096 0.745277 -0.564641 6 1 0 3.088827 1.255033 -0.956995 7 1 0 1.424958 0.849047 -1.340178 8 6 0 2.509044 -0.745943 -0.338834 9 1 0 3.481365 -0.849847 0.171056 10 1 0 2.618384 -1.255928 -1.302186 11 6 0 0.779505 -0.717552 1.436628 12 1 0 0.054874 -1.206553 2.082712 13 6 0 1.024638 0.717598 1.616446 14 1 0 0.624814 1.206856 2.500996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.852585 0.000000 3 H 3.938070 1.087201 0.000000 4 H 1.087194 3.938057 5.024282 0.000000 5 C 1.511838 2.528271 3.492602 2.246457 0.000000 6 H 2.159941 3.459569 4.365254 2.480794 1.095484 7 H 2.133426 2.925418 3.764405 2.740053 1.102801 8 C 2.528306 1.511815 2.246390 3.492633 1.539136 9 H 2.925536 2.133415 2.739913 3.764490 2.173062 10 H 3.459584 2.159920 2.480738 4.365288 2.173037 11 C 2.443108 1.343050 2.116648 3.439962 2.858095 12 H 3.397241 2.115468 2.454074 4.304060 3.927936 13 C 1.343042 2.443073 3.439954 2.116618 2.478773 14 H 2.115453 3.397211 4.304059 2.454015 3.478362 6 7 8 9 10 6 H 0.000000 7 H 1.755025 0.000000 8 C 2.173057 2.172999 0.000000 9 H 2.420145 3.065759 1.102811 0.000000 10 H 2.577867 2.420048 1.095485 1.755015 0.000000 11 C 3.866975 3.252921 2.478785 2.986507 3.342518 12 H 4.950162 4.221232 3.478362 3.939862 4.246358 13 C 3.342501 2.986496 2.858065 3.252929 3.866943 14 H 4.246337 3.939908 3.927897 4.221200 4.950133 11 12 13 14 11 C 0.000000 12 H 1.087031 0.000000 13 C 1.466997 2.204587 0.000000 14 H 2.204576 2.514823 1.087042 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 -0.113726 1.424846 0.064250 2 6 0 -0.113415 -1.424840 -0.064306 3 1 0 -0.115918 -2.505340 -0.184799 4 1 0 -0.116508 2.505324 0.184877 5 6 0 1.194941 0.731468 -0.239509 6 1 0 2.036023 1.272273 0.207923 7 1 0 1.359769 0.763121 -1.329464 8 6 0 1.195082 -0.731222 0.239530 9 1 0 1.359898 -0.762926 1.329494 10 1 0 2.036289 -1.271836 -0.207902 11 6 0 -1.259761 -0.726207 -0.104124 12 1 0 -2.209346 -1.227718 -0.272685 13 6 0 -1.259891 0.725934 0.104119 14 1 0 -2.209580 1.227234 0.272792 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0567301 5.0450037 2.6752861 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.214911202214 2.692568841501 0.121415820259 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 -0.214911202214 2.692568841501 0.121415820259 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 -0.214911202214 2.692568841501 0.121415820259 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.214911202214 2.692568841501 0.121415820259 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.214323562279 -2.692557815450 -0.121521054381 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -0.214323562279 -2.692557815450 -0.121521054381 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -0.214323562279 -2.692557815450 -0.121521054381 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.214323562279 -2.692557815450 -0.121521054381 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -0.219054196773 -4.734406855533 -0.349220332003 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -0.219054196773 -4.734406855533 -0.349220332003 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 11 P 1 bf 33 - 35 -0.219054196773 -4.734406855533 -0.349220332003 0.1100000000D+01 0.1000000000D+01 Atom H4 Shell 12 S 3 bf 36 - 36 -0.220168487148 4.734375718644 0.349367058055 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 13 S 1 bf 37 - 37 -0.220168487148 4.734375718644 0.349367058055 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 14 P 1 bf 38 - 40 -0.220168487148 4.734375718644 0.349367058055 0.1100000000D+01 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 41 - 41 2.258111539312 1.382273392595 -0.452607354141 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 16 SP 3 bf 42 - 45 2.258111539312 1.382273392595 -0.452607354141 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 17 SP 1 bf 46 - 49 2.258111539312 1.382273392595 -0.452607354141 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 50 - 55 2.258111539312 1.382273392595 -0.452607354141 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 56 - 56 3.847526576438 2.404247500703 0.392917247283 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 57 - 57 3.847526576438 2.404247500703 0.392917247283 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 21 P 1 bf 58 - 60 3.847526576438 2.404247500703 0.392917247283 0.1100000000D+01 0.1000000000D+01 Atom H7 Shell 22 S 3 bf 61 - 61 2.569590181845 1.442090129437 -2.512322189563 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 23 S 1 bf 62 - 62 2.569590181845 1.442090129437 -2.512322189563 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 24 P 1 bf 63 - 65 2.569590181845 1.442090129437 -2.512322189563 0.1100000000D+01 0.1000000000D+01 Atom C8 Shell 25 S 6 bf 66 - 66 2.258376807110 -1.381810209770 0.452645999683 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 26 SP 3 bf 67 - 70 2.258376807110 -1.381810209770 0.452645999683 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 27 SP 1 bf 71 - 74 2.258376807110 -1.381810209770 0.452645999683 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 28 D 1 bf 75 - 80 2.258376807110 -1.381810209770 0.452645999683 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 81 - 81 2.569834951192 -1.441722029051 2.512379693087 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 82 - 82 2.569834951192 -1.441722029051 2.512379693087 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 31 P 1 bf 83 - 85 2.569834951192 -1.441722029051 2.512379693087 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 32 S 3 bf 86 - 86 3.848027774632 -2.403421475548 -0.392876947707 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 33 S 1 bf 87 - 87 3.848027774632 -2.403421475548 -0.392876947707 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 34 P 1 bf 88 - 90 3.848027774632 -2.403421475548 -0.392876947707 0.1100000000D+01 0.1000000000D+01 Atom C11 Shell 35 S 6 bf 91 - 91 -2.380603617914 -1.372332869164 -0.196764967925 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 36 SP 3 bf 92 - 95 -2.380603617914 -1.372332869164 -0.196764967925 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 37 SP 1 bf 96 - 99 -2.380603617914 -1.372332869164 -0.196764967925 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 38 D 1 bf 100 - 105 -2.380603617914 -1.372332869164 -0.196764967925 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 39 S 3 bf 106 - 106 -4.175058862827 -2.320050783959 -0.515299907497 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 40 S 1 bf 107 - 107 -4.175058862827 -2.320050783959 -0.515299907497 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 41 P 1 bf 108 - 110 -4.175058862827 -2.320050783959 -0.515299907497 0.1100000000D+01 0.1000000000D+01 Atom C13 Shell 42 S 6 bf 111 - 111 -2.380849566796 1.371817130160 0.196757016208 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 43 SP 3 bf 112 - 115 -2.380849566796 1.371817130160 0.196757016208 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 44 SP 1 bf 116 - 119 -2.380849566796 1.371817130160 0.196757016208 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 45 D 1 bf 120 - 125 -2.380849566796 1.371817130160 0.196757016208 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 -4.175500320673 2.319136976075 0.515502620121 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 -4.175500320673 2.319136976075 0.515502620121 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 -4.175500320673 2.319136976075 0.515502620121 0.1100000000D+01 0.1000000000D+01 There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted basis functions of A symmetry. 130 basis functions, 224 primitive gaussians, 130 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6310446762 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= 130 RedAO= T EigKep= 1.36D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 2\Endo\IRCreopt_SM_cyclohexene.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=37451866. 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) = -233.430962491 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 130 NBasis= 130 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 130 NOA= 22 NOB= 22 NVA= 108 NVB= 108 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=37386520. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.28D-15 2.22D-09 XBig12= 7.76D+01 6.79D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.28D-15 2.22D-09 XBig12= 1.20D+01 9.33D-01. 42 vectors produced by pass 2 Test12= 5.28D-15 2.22D-09 XBig12= 1.05D-01 8.97D-02. 42 vectors produced by pass 3 Test12= 5.28D-15 2.22D-09 XBig12= 2.03D-04 2.92D-03. 42 vectors produced by pass 4 Test12= 5.28D-15 2.22D-09 XBig12= 1.87D-07 6.93D-05. 24 vectors produced by pass 5 Test12= 5.28D-15 2.22D-09 XBig12= 1.34D-10 1.78D-06. 3 vectors produced by pass 6 Test12= 5.28D-15 2.22D-09 XBig12= 1.27D-13 6.17D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 237 with 45 vectors. Isotropic polarizability for W= 0.000000 58.28 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) (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 -- -10.18522 -10.18502 -10.18152 -10.18152 -10.17889 Alpha occ. eigenvalues -- -10.17857 -0.83076 -0.73502 -0.73463 -0.61266 Alpha occ. eigenvalues -- -0.58212 -0.49984 -0.48212 -0.43682 -0.41469 Alpha occ. eigenvalues -- -0.40891 -0.38549 -0.36433 -0.32781 -0.31277 Alpha occ. eigenvalues -- -0.29979 -0.20597 Alpha virt. eigenvalues -- -0.01786 0.08651 0.09781 0.13999 0.14111 Alpha virt. eigenvalues -- 0.15356 0.16849 0.17366 0.19481 0.21191 Alpha virt. eigenvalues -- 0.23339 0.25561 0.26911 0.34027 0.40651 Alpha virt. eigenvalues -- 0.47908 0.48110 0.52932 0.55092 0.57774 Alpha virt. eigenvalues -- 0.58453 0.59688 0.60725 0.63625 0.63947 Alpha virt. eigenvalues -- 0.64085 0.65977 0.71862 0.72743 0.76035 Alpha virt. eigenvalues -- 0.81955 0.83003 0.83471 0.84808 0.85552 Alpha virt. eigenvalues -- 0.89224 0.89380 0.92911 0.92918 0.96012 Alpha virt. eigenvalues -- 1.05035 1.05053 1.06345 1.16375 1.24380 Alpha virt. eigenvalues -- 1.31174 1.33496 1.37065 1.40887 1.43130 Alpha virt. eigenvalues -- 1.48112 1.52346 1.65268 1.69650 1.77013 Alpha virt. eigenvalues -- 1.80179 1.83316 1.86672 1.87799 1.88012 Alpha virt. eigenvalues -- 1.90214 1.95494 1.99588 2.02492 2.03019 Alpha virt. eigenvalues -- 2.09180 2.12281 2.17138 2.18193 2.24932 Alpha virt. eigenvalues -- 2.32219 2.33290 2.34748 2.37992 2.39129 Alpha virt. eigenvalues -- 2.44509 2.45562 2.46529 2.47869 2.49267 Alpha virt. eigenvalues -- 2.53061 2.56227 2.59540 2.63504 2.66718 Alpha virt. eigenvalues -- 2.67306 2.70333 2.81985 2.83176 2.88517 Alpha virt. eigenvalues -- 2.89203 3.01491 3.02780 3.25003 3.26118 Alpha virt. eigenvalues -- 3.27033 3.27707 3.31622 3.43021 3.48085 Alpha virt. eigenvalues -- 3.52694 3.76955 4.15469 4.22625 4.31368 Alpha virt. eigenvalues -- 4.51366 4.52837 4.76389 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18522 -10.18502 -10.18152 -10.18152 -10.17889 1 1 C 1S 0.02234 0.02444 0.55085 0.81200 -0.10970 2 2S 0.00081 0.00111 0.02737 0.04034 -0.00591 3 2PX -0.00013 -0.00006 0.00005 0.00011 0.00021 4 2PY 0.00013 -0.00001 -0.00004 -0.00006 0.00017 5 2PZ 0.00001 0.00003 -0.00001 -0.00004 0.00002 6 3S 0.00323 0.00431 -0.00840 -0.01245 0.00520 7 3PX 0.00207 0.00183 0.00011 0.00003 -0.00116 8 3PY -0.00143 -0.00177 0.00174 0.00213 -0.00162 9 3PZ -0.00037 -0.00045 0.00036 0.00032 -0.00014 10 4XX -0.00050 -0.00046 -0.00505 -0.00753 0.00083 11 4YY -0.00031 -0.00032 -0.00502 -0.00740 0.00081 12 4ZZ -0.00041 -0.00030 -0.00527 -0.00776 0.00091 13 4XY 0.00008 0.00013 0.00010 0.00011 -0.00002 14 4XZ 0.00003 0.00007 0.00000 -0.00004 0.00002 15 4YZ -0.00005 0.00005 0.00002 0.00004 -0.00001 16 2 C 1S 0.02237 -0.02443 0.81070 -0.55276 -0.11031 17 2S 0.00081 -0.00111 0.04028 -0.02746 -0.00594 18 2PX -0.00013 0.00006 0.00009 -0.00009 0.00021 19 2PY -0.00013 -0.00001 0.00006 -0.00004 -0.00017 20 2PZ -0.00001 0.00003 0.00003 -0.00004 -0.00002 21 3S 0.00324 -0.00430 -0.01239 0.00849 0.00525 22 3PX 0.00207 -0.00183 0.00011 0.00001 -0.00117 23 3PY 0.00143 -0.00177 -0.00240 0.00134 0.00164 24 3PZ 0.00037 -0.00045 -0.00045 0.00017 0.00014 25 4XX -0.00050 0.00046 -0.00746 0.00515 0.00083 26 4YY -0.00031 0.00032 -0.00739 0.00504 0.00081 27 4ZZ -0.00041 0.00030 -0.00776 0.00528 0.00092 28 4XY -0.00008 0.00013 -0.00013 0.00007 0.00002 29 4XZ -0.00003 0.00007 0.00002 -0.00004 -0.00002 30 4YZ -0.00005 -0.00005 0.00003 -0.00003 -0.00001 31 3 H 1S -0.00006 0.00006 -0.00045 0.00028 0.00008 32 2S 0.00043 -0.00021 0.00095 -0.00079 0.00018 33 3PX -0.00007 0.00008 -0.00003 0.00001 -0.00001 34 3PY 0.00002 0.00002 -0.00022 0.00015 0.00011 35 3PZ 0.00000 0.00001 -0.00001 0.00001 0.00000 36 4 H 1S -0.00006 -0.00006 -0.00032 -0.00043 0.00008 37 2S 0.00043 0.00021 0.00059 0.00108 0.00018 38 3PX -0.00007 -0.00008 -0.00002 -0.00002 -0.00001 39 3PY -0.00002 0.00002 0.00015 0.00021 -0.00011 40 3PZ 0.00000 0.00001 0.00001 0.00002 0.00000 41 5 C 1S 0.70137 0.70226 -0.01746 -0.02833 0.00243 42 2S 0.03524 0.03568 -0.00108 -0.00143 0.00007 43 2PX -0.00003 0.00002 0.00015 0.00011 0.00006 44 2PY 0.00003 -0.00001 0.00008 -0.00012 -0.00001 45 2PZ -0.00006 -0.00002 0.00004 -0.00009 0.00002 46 3S -0.01099 -0.01861 0.00212 0.00347 -0.00067 47 3PX 0.00122 0.00141 -0.00147 -0.00141 0.00019 48 3PY -0.00109 0.00213 -0.00018 0.00048 -0.00005 49 3PZ 0.00016 -0.00113 -0.00032 0.00066 -0.00018 50 4XX -0.00632 -0.00611 -0.00006 -0.00001 0.00003 51 4YY -0.00656 -0.00603 0.00000 0.00004 0.00000 52 4ZZ -0.00621 -0.00599 0.00003 0.00017 -0.00005 53 4XY 0.00012 0.00008 0.00010 0.00011 -0.00004 54 4XZ 0.00004 0.00007 0.00004 0.00005 -0.00003 55 4YZ 0.00012 -0.00002 -0.00005 -0.00003 0.00001 56 6 H 1S -0.00014 0.00009 0.00006 -0.00008 0.00003 57 2S 0.00162 0.00198 0.00057 -0.00015 0.00014 58 3PX 0.00010 0.00010 -0.00006 -0.00002 -0.00002 59 3PY 0.00008 0.00007 -0.00003 0.00001 0.00000 60 3PZ 0.00010 0.00014 -0.00001 -0.00004 0.00001 61 7 H 1S -0.00011 0.00016 -0.00021 -0.00009 0.00000 62 2S 0.00205 0.00182 0.00008 0.00048 -0.00007 63 3PX -0.00004 -0.00002 0.00000 -0.00007 0.00004 64 3PY -0.00006 -0.00001 0.00008 0.00002 -0.00001 65 3PZ -0.00014 -0.00020 0.00006 0.00007 0.00001 66 8 C 1S 0.70216 -0.70148 -0.02667 0.01994 0.00245 67 2S 0.03528 -0.03564 -0.00153 0.00093 0.00007 68 2PX -0.00003 -0.00002 0.00018 -0.00005 0.00006 69 2PY -0.00003 -0.00001 -0.00003 -0.00014 0.00001 70 2PZ 0.00006 -0.00002 0.00000 -0.00010 -0.00002 71 3S -0.01101 0.01859 0.00325 -0.00245 -0.00069 72 3PX 0.00122 -0.00141 -0.00189 0.00077 0.00020 73 3PY 0.00109 0.00213 -0.00001 0.00051 0.00005 74 3PZ -0.00016 -0.00113 0.00006 0.00074 0.00019 75 4XX -0.00633 0.00610 -0.00006 -0.00001 0.00003 76 4YY -0.00656 0.00602 0.00002 -0.00004 0.00000 77 4ZZ -0.00622 0.00599 0.00008 -0.00014 -0.00005 78 4XY -0.00012 0.00008 -0.00013 0.00007 0.00004 79 4XZ -0.00004 0.00007 -0.00006 0.00003 0.00003 80 4YZ 0.00012 0.00002 -0.00005 0.00001 0.00001 81 9 H 1S -0.00011 -0.00016 -0.00023 0.00001 0.00000 82 2S 0.00206 -0.00182 0.00025 -0.00042 -0.00008 83 3PX -0.00004 0.00002 -0.00003 0.00006 0.00004 84 3PY 0.00006 -0.00001 -0.00008 -0.00001 0.00001 85 3PZ 0.00014 -0.00020 -0.00009 0.00004 -0.00001 86 10 H 1S -0.00014 -0.00009 0.00002 0.00009 0.00003 87 2S 0.00162 -0.00198 0.00047 0.00035 0.00014 88 3PX 0.00010 -0.00010 -0.00006 0.00000 -0.00002 89 3PY -0.00008 0.00007 0.00002 0.00002 0.00000 90 3PZ -0.00010 0.00014 0.00003 -0.00003 -0.00001 91 11 C 1S 0.00106 -0.00178 0.12609 -0.07598 0.69545 92 2S -0.00012 -0.00019 0.00572 -0.00354 0.03452 93 2PX -0.00011 0.00000 -0.00024 0.00018 0.00005 94 2PY 0.00000 -0.00005 0.00008 -0.00019 -0.00010 95 2PZ 0.00000 0.00005 -0.00002 0.00000 -0.00001 96 3S 0.00044 0.00227 0.00326 -0.00256 -0.00827 97 3PX 0.00018 0.00094 0.00210 -0.00169 -0.00143 98 3PY -0.00038 0.00157 -0.00033 0.00020 0.00069 99 3PZ -0.00001 0.00015 0.00028 -0.00014 -0.00017 100 4XX -0.00003 -0.00004 -0.00143 0.00089 -0.00643 101 4YY 0.00001 -0.00001 -0.00144 0.00086 -0.00679 102 4ZZ -0.00012 -0.00004 -0.00137 0.00079 -0.00677 103 4XY -0.00005 0.00000 0.00005 0.00003 -0.00001 104 4XZ 0.00001 -0.00003 -0.00001 -0.00001 0.00006 105 4YZ 0.00001 -0.00002 -0.00001 0.00001 -0.00002 106 12 H 1S -0.00003 0.00007 -0.00004 -0.00001 -0.00038 107 2S 0.00014 0.00034 0.00062 -0.00033 0.00104 108 3PX 0.00002 0.00001 0.00004 -0.00004 -0.00012 109 3PY 0.00002 -0.00002 0.00004 0.00001 -0.00010 110 3PZ 0.00000 0.00001 0.00000 0.00000 -0.00002 111 13 C 1S 0.00106 0.00178 0.08933 0.11700 0.69111 112 2S -0.00012 0.00019 0.00402 0.00539 0.03430 113 2PX -0.00011 0.00000 -0.00016 -0.00025 0.00005 114 2PY 0.00000 -0.00005 0.00000 -0.00020 0.00010 115 2PZ 0.00000 0.00005 0.00002 0.00001 0.00001 116 3S 0.00044 -0.00227 0.00209 0.00358 -0.00816 117 3PX 0.00018 -0.00094 0.00134 0.00234 -0.00140 118 3PY 0.00038 0.00157 0.00024 0.00031 -0.00071 119 3PZ 0.00001 0.00015 -0.00021 -0.00023 0.00017 120 4XX -0.00003 0.00004 -0.00100 -0.00135 -0.00640 121 4YY 0.00001 0.00001 -0.00102 -0.00133 -0.00676 122 4ZZ -0.00012 0.00004 -0.00098 -0.00124 -0.00673 123 4XY 0.00005 0.00000 -0.00006 0.00001 0.00001 124 4XZ -0.00001 -0.00003 0.00001 -0.00001 -0.00006 125 4YZ 0.00001 0.00002 -0.00001 -0.00001 -0.00002 126 14 H 1S -0.00003 -0.00007 -0.00004 -0.00001 -0.00038 127 2S 0.00014 -0.00034 0.00046 0.00054 0.00104 128 3PX 0.00002 -0.00001 0.00003 0.00005 -0.00012 129 3PY -0.00002 -0.00002 -0.00004 -0.00001 0.00010 130 3PZ 0.00000 0.00001 0.00000 -0.00001 0.00002 6 7 8 9 10 O O O O O Eigenvalues -- -10.17857 -0.83076 -0.73502 -0.73463 -0.61266 1 1 C 1S -0.09892 -0.09281 0.01579 0.12706 0.01455 2 2S -0.00533 0.17719 -0.03084 -0.24712 -0.02825 3 2PX 0.00015 -0.01115 0.11012 0.02173 0.17001 4 2PY 0.00011 -0.05656 0.01128 0.02340 0.00631 5 2PZ -0.00001 -0.00650 -0.01050 0.00620 -0.03176 6 3S 0.00804 0.11079 -0.02472 -0.19605 -0.03827 7 3PX -0.00095 0.00018 0.01649 -0.00053 0.04123 8 3PY -0.00310 -0.00575 0.00250 0.00514 0.00665 9 3PZ -0.00021 -0.00097 -0.00185 0.00172 -0.00827 10 4XX 0.00062 0.00303 0.00180 -0.00257 0.00204 11 4YY 0.00065 -0.00075 0.00010 0.00443 0.00016 12 4ZZ 0.00084 -0.00969 0.00203 0.01214 0.00214 13 4XY -0.00006 0.00091 -0.00995 -0.00138 -0.00858 14 4XZ 0.00003 -0.00184 -0.00154 0.00238 -0.00240 15 4YZ -0.00002 0.00120 0.00085 -0.00140 0.00195 16 2 C 1S 0.09825 -0.09282 0.01497 -0.12715 -0.01453 17 2S 0.00530 0.17720 -0.02924 0.24731 0.02821 18 2PX -0.00015 -0.01116 0.10999 -0.02244 -0.17001 19 2PY 0.00011 0.05656 -0.01111 0.02346 0.00629 20 2PZ -0.00001 0.00651 0.01054 0.00615 -0.03175 21 3S -0.00800 0.11080 -0.02345 0.19621 0.03824 22 3PX 0.00094 0.00018 0.01650 0.00042 -0.04123 23 3PY -0.00309 0.00575 -0.00246 0.00516 0.00665 24 3PZ -0.00021 0.00097 0.00186 0.00171 -0.00827 25 4XX -0.00062 0.00303 0.00181 0.00256 -0.00203 26 4YY -0.00064 -0.00075 0.00008 -0.00443 -0.00016 27 4ZZ -0.00084 -0.00969 0.00195 -0.01215 -0.00214 28 4XY -0.00006 -0.00091 0.00994 -0.00144 -0.00858 29 4XZ 0.00003 0.00184 0.00155 0.00237 -0.00240 30 4YZ 0.00002 0.00120 0.00086 0.00140 -0.00195 31 3 H 1S -0.00010 0.03794 -0.00645 0.07774 0.01001 32 2S 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-0.00666 -0.00513 0.00378 -0.00210 53 4XY 0.00001 -0.00176 0.00001 0.00507 0.00078 54 4XZ 0.00001 -0.00194 0.00049 0.00192 0.00076 55 4YZ 0.00003 -0.00179 -0.00297 -0.00251 0.00435 56 6 H 1S 0.00007 0.04119 0.07387 -0.04109 0.09950 57 2S 0.00016 0.00801 0.02062 -0.01187 0.04435 58 3PX -0.00003 -0.00376 -0.00525 0.00353 -0.00622 59 3PY -0.00001 -0.00244 -0.00398 0.00123 -0.00250 60 3PZ 0.00004 -0.00175 -0.00273 0.00159 -0.00392 61 7 H 1S 0.00009 0.04475 0.06859 -0.03860 0.09760 62 2S -0.00012 0.00461 0.01842 -0.00827 0.04135 63 3PX 0.00000 -0.00102 -0.00059 0.00092 -0.00104 64 3PY -0.00003 -0.00035 -0.00062 -0.00085 0.00120 65 3PZ -0.00001 0.00497 0.00680 -0.00377 0.00753 66 8 C 1S -0.00175 -0.08921 -0.11157 -0.06260 0.10276 67 2S -0.00027 0.16708 0.21662 0.12107 -0.20813 68 2PX -0.00004 -0.03881 0.02243 -0.04402 -0.01619 69 2PY 0.00000 0.02095 0.04164 -0.06337 0.09652 70 2PZ 0.00001 -0.01497 -0.01205 -0.00111 -0.03846 71 3S 0.00322 0.12789 0.18226 0.10274 -0.20254 72 3PX -0.00099 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0.00000 0.00000 0.00000 0.00000 126 14 H 1S 0.04014 0.02907 0.00785 0.00091 0.00216 127 2S 0.03279 0.02577 0.00802 0.00075 0.00298 128 3PX 0.00107 -0.00002 0.00021 0.00003 0.00004 129 3PY 0.00034 0.00020 0.00019 0.00002 -0.00002 130 3PZ 0.00004 0.00003 0.00001 0.00109 -0.00001 121 122 123 124 125 121 4YY 0.00137 122 4ZZ 0.00010 0.00090 123 4XY 0.00000 0.00000 0.00116 124 4XZ 0.00000 0.00000 0.00000 0.00048 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00061 126 14 H 1S -0.00119 -0.00074 0.00233 0.00023 0.00004 127 2S -0.00203 -0.00084 0.00060 0.00005 0.00001 128 3PX -0.00008 -0.00005 0.00003 0.00001 0.00000 129 3PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 130 3PZ 0.00000 0.00000 0.00000 -0.00007 0.00001 126 127 128 129 130 126 14 H 1S 0.22163 127 2S 0.12300 0.17849 128 3PX 0.00000 0.00000 0.00044 129 3PY 0.00000 0.00000 0.00000 0.00021 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 Gross orbital populations: 1 1 1 C 1S 1.99190 2 2S 0.70959 3 2PX 0.74294 4 2PY 0.73437 5 2PZ 0.56587 6 3S 0.53000 7 3PX 0.17820 8 3PY 0.22351 9 3PZ 0.41422 10 4XX 0.00034 11 4YY 0.00058 12 4ZZ -0.02370 13 4XY 0.00980 14 4XZ 0.00650 15 4YZ 0.00204 16 2 C 1S 1.99190 17 2S 0.70959 18 2PX 0.74296 19 2PY 0.73436 20 2PZ 0.56586 21 3S 0.53000 22 3PX 0.17819 23 3PY 0.22351 24 3PZ 0.41422 25 4XX 0.00034 26 4YY 0.00057 27 4ZZ -0.02370 28 4XY 0.00980 29 4XZ 0.00650 30 4YZ 0.00204 31 3 H 1S 0.53706 32 2S 0.36767 33 3PX 0.00203 34 3PY 0.00800 35 3PZ 0.00291 36 4 H 1S 0.53706 37 2S 0.36766 38 3PX 0.00203 39 3PY 0.00800 40 3PZ 0.00291 41 5 C 1S 1.99215 42 2S 0.68507 43 2PX 0.70432 44 2PY 0.69317 45 2PZ 0.70807 46 3S 0.58880 47 3PX 0.28111 48 3PY 0.24065 49 3PZ 0.31499 50 4XX -0.00510 51 4YY -0.00506 52 4ZZ -0.00617 53 4XY 0.00991 54 4XZ 0.00525 55 4YZ 0.00483 56 6 H 1S 0.53489 57 2S 0.35509 58 3PX 0.00527 59 3PY 0.00344 60 3PZ 0.00321 61 7 H 1S 0.52944 62 2S 0.34745 63 3PX 0.00247 64 3PY 0.00223 65 3PZ 0.00720 66 8 C 1S 1.99215 67 2S 0.68507 68 2PX 0.70433 69 2PY 0.69317 70 2PZ 0.70807 71 3S 0.58880 72 3PX 0.28111 73 3PY 0.24064 74 3PZ 0.31499 75 4XX -0.00510 76 4YY -0.00506 77 4ZZ -0.00617 78 4XY 0.00991 79 4XZ 0.00525 80 4YZ 0.00483 81 9 H 1S 0.52943 82 2S 0.34746 83 3PX 0.00247 84 3PY 0.00223 85 3PZ 0.00720 86 10 H 1S 0.53489 87 2S 0.35509 88 3PX 0.00527 89 3PY 0.00344 90 3PZ 0.00321 91 11 C 1S 1.99188 92 2S 0.71040 93 2PX 0.75695 94 2PY 0.73199 95 2PZ 0.57718 96 3S 0.49952 97 3PX 0.18722 98 3PY 0.19216 99 3PZ 0.42850 100 4XX -0.00010 101 4YY -0.00053 102 4ZZ -0.02380 103 4XY 0.01146 104 4XZ 0.00393 105 4YZ 0.00525 106 12 H 1S 0.53831 107 2S 0.37027 108 3PX 0.00665 109 3PY 0.00331 110 3PZ 0.00293 111 13 C 1S 1.99188 112 2S 0.71040 113 2PX 0.75694 114 2PY 0.73200 115 2PZ 0.57718 116 3S 0.49952 117 3PX 0.18724 118 3PY 0.19215 119 3PZ 0.42850 120 4XX -0.00010 121 4YY -0.00053 122 4ZZ -0.02380 123 4XY 0.01146 124 4XZ 0.00393 125 4YZ 0.00526 126 14 H 1S 0.53831 127 2S 0.37028 128 3PX 0.00665 129 3PY 0.00331 130 3PZ 0.00293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900221 -0.040284 0.000342 0.370958 0.372373 -0.029553 2 C -0.040284 4.900236 0.370955 0.000341 -0.028928 0.003846 3 H 0.000342 0.370955 0.633089 0.000013 0.003737 -0.000151 4 H 0.370958 0.000341 0.000013 0.633080 -0.050079 -0.004963 5 C 0.372373 -0.028928 0.003737 -0.050079 4.928624 0.372797 6 H -0.029553 0.003846 -0.000151 -0.004963 0.372797 0.634356 7 H -0.042282 0.001481 0.000055 0.002490 0.369902 -0.037957 8 C -0.028931 0.372378 -0.050084 0.003736 0.373203 -0.032690 9 H 0.001483 -0.042285 0.002489 0.000055 -0.036817 -0.007836 10 H 0.003846 -0.029555 -0.004963 -0.000151 -0.032690 -0.000020 11 C -0.037086 0.657477 -0.033907 0.005022 -0.026224 0.000812 12 H 0.005887 -0.048316 -0.008748 -0.000175 -0.000062 0.000009 13 C 0.657489 -0.037086 0.005022 -0.033907 -0.040198 0.003416 14 H -0.048316 0.005887 -0.000175 -0.008750 0.006356 -0.000155 7 8 9 10 11 12 1 C -0.042282 -0.028931 0.001483 0.003846 -0.037086 0.005887 2 C 0.001481 0.372378 -0.042285 -0.029555 0.657477 -0.048316 3 H 0.000055 -0.050084 0.002489 -0.004963 -0.033907 -0.008748 4 H 0.002490 0.003736 0.000055 -0.000151 0.005022 -0.000175 5 C 0.369902 0.373203 -0.036817 -0.032690 -0.026224 -0.000062 6 H -0.037957 -0.032690 -0.007836 -0.000020 0.000812 0.000009 7 H 0.636604 -0.036822 0.006897 -0.007837 0.003678 0.000007 8 C -0.036822 4.928623 0.369904 0.372798 -0.040200 0.006356 9 H 0.006897 0.369904 0.636604 -0.037960 -0.007253 -0.000177 10 H -0.007837 0.372798 -0.037960 0.634361 0.003417 -0.000155 11 C 0.003678 -0.040200 -0.007253 0.003417 4.783967 0.371804 12 H 0.000007 0.006356 -0.000177 -0.000155 0.371804 0.646985 13 C -0.007253 -0.026220 0.003677 0.000812 0.436885 -0.046370 14 H -0.000177 -0.000062 0.000007 0.000009 -0.046372 -0.005576 13 14 1 C 0.657489 -0.048316 2 C -0.037086 0.005887 3 H 0.005022 -0.000175 4 H -0.033907 -0.008750 5 C -0.040198 0.006356 6 H 0.003416 -0.000155 7 H -0.007253 -0.000177 8 C -0.026220 -0.000062 9 H 0.003677 0.000007 10 H 0.000812 0.000009 11 C 0.436885 -0.046372 12 H -0.046370 -0.005576 13 C 4.783959 0.371800 14 H 0.371800 0.646997 Mulliken charges: 1 1 C -0.086145 2 C -0.086147 3 H 0.082326 4 H 0.082329 5 C -0.211993 6 H 0.098088 7 H 0.111214 8 C -0.211989 9 H 0.111213 10 H 0.098090 11 C -0.072019 12 H 0.078533 13 C -0.072026 14 H 0.078528 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003816 2 C -0.003821 5 C -0.002691 8 C -0.002687 11 C 0.006514 13 C 0.006502 APT charges: 1 1 C -0.030805 2 C -0.030779 3 H -0.000682 4 H -0.000671 5 C 0.100453 6 H -0.029308 7 H -0.041704 8 C 0.100451 9 H -0.041707 10 H -0.029310 11 C -0.000913 12 H 0.002938 13 C -0.000885 14 H 0.002923 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031476 2 C -0.031461 5 C 0.029441 8 C 0.029433 11 C 0.002025 13 C 0.002037 Electronic spatial extent (au): = 508.0135 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3938 Y= 0.0000 Z= 0.0002 Tot= 0.3938 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2664 YY= -34.6049 ZZ= -38.5259 XY= 0.0000 XZ= -0.0002 YZ= 0.3780 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5327 YY= 1.1942 ZZ= -2.7268 XY= 0.0000 XZ= -0.0002 YZ= 0.3780 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.6055 YYY= 0.0003 ZZZ= 0.0003 XYY= 0.2394 XXY= -0.0009 XXZ= 0.0006 XZZ= 2.6350 YZZ= 0.0003 YYZ= 0.0007 XYZ= -0.6890 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.1343 YYYY= -295.9911 ZZZZ= -60.8691 XXXY= 0.0015 XXXZ= -0.0016 YYYX= -0.0012 YYYZ= 4.0558 ZZZX= 0.0000 ZZZY= -1.8897 XXYY= -102.1731 XXZZ= -65.2878 YYZZ= -67.1214 XXYZ= 2.9369 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.186310446762D+02 E-N=-9.770920943349D+02 KE= 2.310925627046D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185220 15.882736 2 O -10.185016 15.888129 3 O -10.181522 15.879497 4 O -10.181518 15.879589 5 O -10.178886 15.879141 6 O -10.178569 15.886577 7 O -0.830758 1.423358 8 O -0.735019 1.486553 9 O -0.734632 1.575740 10 O -0.612657 1.426296 11 O -0.582123 1.407656 12 O -0.499837 0.930587 13 O -0.482116 1.203681 14 O -0.436818 1.017472 15 O -0.414688 1.374856 16 O -0.408910 1.198470 17 O -0.385493 1.194520 18 O -0.364335 1.088481 19 O -0.327811 1.371343 20 O -0.312768 1.331484 21 O -0.299787 1.034937 22 O -0.205974 1.185180 23 V -0.017861 1.274153 24 V 0.086512 1.272317 25 V 0.097810 0.943559 26 V 0.139985 0.928153 27 V 0.141108 1.053561 28 V 0.153557 0.988753 29 V 0.168494 1.271800 30 V 0.173657 1.212668 31 V 0.194808 1.183059 32 V 0.211910 1.075874 33 V 0.233394 1.418068 34 V 0.255606 1.637703 35 V 0.269113 1.457968 36 V 0.340269 1.408237 37 V 0.406508 1.798664 38 V 0.479080 1.620560 39 V 0.481096 1.514445 40 V 0.529316 1.942693 41 V 0.550923 1.764117 42 V 0.577741 1.918234 43 V 0.584534 2.097182 44 V 0.596884 2.240344 45 V 0.607245 2.041735 46 V 0.636253 2.121260 47 V 0.639469 1.989468 48 V 0.640851 2.549088 49 V 0.659771 2.260809 50 V 0.718616 2.250012 51 V 0.727432 2.203899 52 V 0.760345 2.526524 53 V 0.819550 2.546587 54 V 0.830028 2.589145 55 V 0.834712 2.475131 56 V 0.848084 2.549506 57 V 0.855521 2.491178 58 V 0.892239 2.400143 59 V 0.893803 2.591417 60 V 0.929113 2.487708 61 V 0.929177 2.560597 62 V 0.960124 2.434440 63 V 1.050345 2.162048 64 V 1.050531 2.140438 65 V 1.063450 2.165956 66 V 1.163746 2.258471 67 V 1.243797 2.313259 68 V 1.311737 2.373888 69 V 1.334955 2.336992 70 V 1.370652 2.440744 71 V 1.408872 2.458638 72 V 1.431301 2.547647 73 V 1.481125 2.528681 74 V 1.523456 2.588975 75 V 1.652684 2.655815 76 V 1.696502 2.952542 77 V 1.770129 2.911034 78 V 1.801790 2.911576 79 V 1.833158 2.885936 80 V 1.866722 3.197094 81 V 1.877990 3.096486 82 V 1.880119 3.286278 83 V 1.902143 2.973594 84 V 1.954936 3.254851 85 V 1.995881 3.080082 86 V 2.024916 3.299737 87 V 2.030185 3.185420 88 V 2.091800 3.299814 89 V 2.122815 3.257776 90 V 2.171378 3.369315 91 V 2.181930 3.277046 92 V 2.249316 3.177733 93 V 2.322190 3.367163 94 V 2.332899 3.629961 95 V 2.347484 3.367826 96 V 2.379916 3.567583 97 V 2.391288 3.297219 98 V 2.445093 3.369009 99 V 2.455621 3.454001 100 V 2.465289 3.775350 101 V 2.478689 3.764147 102 V 2.492675 3.601862 103 V 2.530608 4.018822 104 V 2.562273 3.785580 105 V 2.595400 3.613552 106 V 2.635037 3.705184 107 V 2.667176 3.773711 108 V 2.673057 3.828147 109 V 2.703328 3.766450 110 V 2.819853 3.827636 111 V 2.831759 4.117023 112 V 2.885166 4.038678 113 V 2.892034 4.144700 114 V 3.014905 4.431103 115 V 3.027803 4.639827 116 V 3.250027 4.925043 117 V 3.261181 4.914225 118 V 3.270326 4.807170 119 V 3.277073 4.926623 120 V 3.316218 4.973028 121 V 3.430211 5.165786 122 V 3.480848 5.084598 123 V 3.526938 5.278627 124 V 3.769550 5.743289 125 V 4.154693 10.064134 126 V 4.226252 10.092503 127 V 4.313675 9.938673 128 V 4.513657 10.099081 129 V 4.528371 10.028971 130 V 4.763886 10.180534 Total kinetic energy from orbitals= 2.310925627046D+02 Exact polarizability: 69.794 0.000 69.796 -0.001 1.556 35.243 Approx polarizability: 106.319 -0.001 106.648 -0.002 2.376 52.207 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 --- -12.3715 -7.4763 -4.5039 -0.0008 -0.0005 -0.0004 Low frequencies --- 188.8013 300.4896 480.0140 Diagonal vibrational polarizability: 0.9983382 1.1347449 3.8304415 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 -- 188.8013 300.4892 480.0140 Red. masses -- 1.7760 2.2021 2.7143 Frc consts -- 0.0373 0.1171 0.3685 IR Inten -- 0.5526 0.7566 5.0656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.05 0.00 0.00 0.18 0.09 -0.05 0.05 2 6 -0.02 -0.01 0.05 0.00 0.00 0.18 -0.09 -0.05 0.05 3 1 -0.06 -0.02 0.17 -0.05 -0.03 0.45 0.04 -0.08 0.34 4 1 -0.06 0.02 -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 0.29 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 -0.28 -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 0.09 0.02 0.03 -0.13 -0.11 -0.10 -0.04 12 1 -0.04 -0.04 0.24 0.04 -0.01 -0.13 -0.17 -0.06 0.15 13 6 -0.02 0.01 -0.09 -0.02 0.03 -0.13 0.11 -0.10 -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 -- 519.4872 572.1687 674.3814 Red. masses -- 2.1478 5.4094 1.2852 Frc consts -- 0.3415 1.0434 0.3444 IR Inten -- 0.2301 0.1713 49.2662 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.15 0.00 0.34 -0.01 -0.04 0.01 -0.06 2 6 -0.03 0.00 0.15 0.00 -0.34 0.01 0.04 0.01 -0.06 3 1 -0.01 0.01 -0.02 -0.07 -0.36 0.19 -0.10 -0.05 0.45 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 -0.20 0.03 -0.13 -0.01 0.16 7 1 0.31 0.07 0.04 -0.18 0.07 0.03 0.19 -0.01 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 -0.01 0.03 10 1 -0.13 -0.05 -0.23 -0.03 0.20 -0.03 0.13 -0.01 0.16 11 6 0.00 0.02 -0.17 0.21 -0.03 -0.03 0.05 0.04 -0.02 12 1 0.04 0.08 -0.52 0.06 0.22 0.05 0.03 -0.07 0.43 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 -- 761.7289 781.7476 856.6410 Red. masses -- 1.6509 1.4970 3.3216 Frc consts -- 0.5644 0.5390 1.4361 IR Inten -- 8.4166 0.7305 0.5897 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.08 -0.01 0.05 -0.03 -0.10 0.13 0.03 2 6 -0.02 0.05 -0.08 -0.01 -0.05 0.03 -0.10 -0.13 -0.03 3 1 0.06 0.02 0.16 0.07 0.02 -0.62 -0.31 -0.15 0.06 4 1 -0.06 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 0.04 0.11 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 0.11 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 -0.09 -0.06 -0.02 -0.01 -0.04 0.12 -0.08 -0.02 -0.04 12 1 -0.13 -0.06 0.24 0.02 0.03 -0.26 -0.14 0.05 0.05 13 6 0.09 -0.06 -0.02 -0.01 0.04 -0.12 -0.08 0.02 0.04 14 1 0.13 -0.06 0.24 0.02 -0.03 0.26 -0.14 -0.05 -0.05 10 11 12 A A A Frequencies -- 935.3947 969.2381 973.9849 Red. masses -- 2.2539 2.7473 1.3337 Frc consts -- 1.1619 1.5206 0.7455 IR Inten -- 5.5507 0.6726 2.2099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.14 0.03 -0.05 -0.09 -0.01 0.01 0.04 0.07 2 6 0.08 0.14 0.03 -0.05 0.09 0.00 -0.01 0.04 0.07 3 1 0.23 0.15 0.04 -0.42 0.11 -0.10 0.06 0.09 -0.43 4 1 -0.23 0.15 0.04 -0.42 -0.11 0.11 -0.06 0.09 -0.43 5 6 0.15 -0.05 -0.03 -0.03 0.08 -0.04 -0.03 -0.02 0.00 6 1 0.33 -0.34 -0.04 -0.11 0.19 -0.02 -0.02 -0.08 0.05 7 1 0.14 -0.16 -0.03 -0.05 0.12 -0.04 -0.02 0.09 0.01 8 6 -0.15 -0.05 -0.03 -0.03 -0.08 0.04 0.03 -0.02 0.00 9 1 -0.14 -0.16 -0.03 -0.05 -0.12 0.04 0.02 0.09 0.01 10 1 -0.33 -0.34 -0.04 -0.11 -0.19 0.02 0.02 -0.08 0.05 11 6 0.05 -0.04 0.01 0.12 0.20 0.06 -0.03 -0.01 -0.08 12 1 0.18 -0.24 -0.07 0.04 0.38 0.05 -0.07 -0.12 0.50 13 6 -0.05 -0.04 0.01 0.12 -0.20 -0.06 0.03 -0.01 -0.08 14 1 -0.18 -0.24 -0.07 0.04 -0.38 -0.05 0.07 -0.12 0.50 13 14 15 A A A Frequencies -- 990.5773 1009.9762 1045.8496 Red. masses -- 1.2497 3.1863 2.0082 Frc consts -- 0.7225 1.9149 1.2942 IR Inten -- 0.0308 2.6007 1.2065 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.05 -0.01 0.17 -0.01 -0.01 -0.02 -0.11 2 6 0.02 0.01 -0.05 0.01 0.17 -0.01 -0.01 0.02 0.11 3 1 -0.04 -0.04 0.39 0.00 0.14 0.23 -0.01 0.05 -0.16 4 1 -0.04 0.04 -0.39 0.00 0.14 0.23 -0.01 -0.05 0.16 5 6 0.00 0.02 0.01 -0.16 -0.09 -0.03 0.02 0.00 0.18 6 1 0.01 0.03 -0.03 -0.25 -0.18 0.25 0.27 -0.01 -0.29 7 1 -0.07 0.04 0.00 0.09 0.19 0.02 -0.48 -0.11 0.09 8 6 0.00 -0.02 -0.01 0.16 -0.09 -0.03 0.02 0.00 -0.18 9 1 -0.07 -0.04 0.00 -0.09 0.19 0.02 -0.48 0.11 -0.09 10 1 0.01 -0.03 0.03 0.25 -0.18 0.25 0.27 0.01 0.29 11 6 -0.01 -0.02 0.08 -0.16 -0.09 0.02 0.01 0.02 -0.01 12 1 0.07 0.05 -0.56 -0.13 -0.03 -0.33 0.04 0.00 -0.12 13 6 -0.01 0.02 -0.08 0.16 -0.09 0.02 0.01 -0.02 0.01 14 1 0.07 -0.05 0.57 0.13 -0.03 -0.33 0.04 0.00 0.12 16 17 18 A A A Frequencies -- 1073.7490 1176.9310 1191.7212 Red. masses -- 1.6884 1.0336 1.1395 Frc consts -- 1.1469 0.8435 0.9534 IR Inten -- 2.0784 0.0231 4.2605 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.03 0.00 0.01 0.00 0.00 0.00 -0.06 2 6 0.05 0.04 0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 3 1 0.17 0.05 -0.04 0.42 -0.02 0.04 -0.11 -0.01 0.08 4 1 0.17 -0.05 0.04 0.42 0.02 -0.04 0.11 -0.01 0.08 5 6 -0.06 0.13 -0.02 0.01 -0.02 0.02 0.01 -0.01 0.05 6 1 -0.19 0.38 -0.08 -0.16 0.30 -0.04 0.20 -0.23 -0.05 7 1 -0.19 0.26 -0.04 -0.05 0.01 0.01 -0.38 0.48 0.00 8 6 -0.06 -0.13 0.02 0.01 0.02 -0.02 -0.01 -0.01 0.05 9 1 -0.19 -0.26 0.04 -0.05 -0.01 -0.01 0.38 0.48 0.00 10 1 -0.19 -0.38 0.08 -0.16 -0.30 0.04 -0.20 -0.23 -0.05 11 6 0.01 -0.06 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 12 1 0.15 -0.34 0.05 -0.22 0.39 0.03 0.03 -0.06 0.05 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 -0.05 -0.22 -0.39 -0.03 -0.03 -0.06 0.05 19 20 21 A A A Frequencies -- 1207.8783 1273.3320 1360.0404 Red. masses -- 1.0982 1.2084 1.2920 Frc consts -- 0.9440 1.1544 1.4081 IR Inten -- 0.7582 4.9914 0.5300 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.01 -0.03 0.02 0.02 -0.05 -0.01 0.00 2 6 -0.04 0.03 0.01 -0.03 -0.02 -0.02 0.05 -0.01 0.00 3 1 -0.53 0.04 -0.07 -0.21 -0.02 0.00 -0.33 -0.01 -0.04 4 1 0.53 0.04 -0.07 -0.21 0.02 0.00 0.33 -0.01 -0.04 5 6 0.00 0.02 0.00 0.01 -0.06 0.05 -0.06 0.07 0.00 6 1 -0.05 0.12 -0.02 -0.27 0.41 0.00 0.23 -0.40 0.03 7 1 0.04 -0.05 0.00 0.10 -0.37 0.06 0.13 -0.19 0.02 8 6 0.00 0.02 0.00 0.01 0.06 -0.05 0.06 0.07 0.00 9 1 -0.04 -0.05 0.00 0.10 0.37 -0.06 -0.12 -0.19 0.02 10 1 0.05 0.12 -0.02 -0.27 -0.41 0.00 -0.23 -0.40 0.03 11 6 0.02 -0.03 0.01 0.03 -0.01 0.00 0.02 -0.04 -0.01 12 1 0.21 -0.37 -0.05 0.13 -0.19 0.00 -0.15 0.29 0.03 13 6 -0.02 -0.03 0.01 0.03 0.01 0.00 -0.02 -0.04 -0.01 14 1 -0.21 -0.37 -0.05 0.13 0.19 0.00 0.15 0.29 0.03 22 23 24 A A A Frequencies -- 1369.4567 1409.6444 1448.0335 Red. masses -- 1.5833 1.5841 1.6795 Frc consts -- 1.7495 1.8546 2.0748 IR Inten -- 2.2945 1.4458 0.1117 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.01 -0.09 0.04 0.02 -0.10 0.04 0.02 2 6 0.03 0.03 -0.01 0.09 0.04 0.02 -0.10 -0.04 -0.02 3 1 0.14 0.02 0.02 -0.31 0.06 -0.04 0.48 -0.05 0.06 4 1 0.14 -0.02 -0.02 0.31 0.06 -0.04 0.48 0.05 -0.06 5 6 -0.05 0.14 0.03 0.09 -0.06 -0.01 0.01 0.00 0.00 6 1 0.12 -0.10 -0.01 -0.15 0.34 -0.02 0.08 -0.04 -0.08 7 1 0.26 -0.59 0.05 -0.11 0.12 -0.03 0.11 0.02 0.01 8 6 -0.05 -0.14 -0.03 -0.09 -0.06 -0.01 0.01 0.00 0.00 9 1 0.26 0.59 -0.05 0.11 0.12 -0.03 0.11 -0.02 -0.01 10 1 0.12 0.10 0.01 0.15 0.34 -0.02 0.08 0.04 0.08 11 6 -0.02 0.01 0.00 0.01 -0.06 -0.01 0.01 0.13 0.02 12 1 -0.06 0.08 0.02 -0.23 0.38 0.03 0.28 -0.35 -0.03 13 6 -0.02 -0.01 0.00 -0.01 -0.06 -0.01 0.01 -0.13 -0.02 14 1 -0.06 -0.08 -0.02 0.23 0.38 0.03 0.28 0.35 0.03 25 26 27 A A A Frequencies -- 1481.6150 1493.4065 1656.9390 Red. masses -- 1.0792 1.1103 7.1836 Frc consts -- 1.3958 1.4590 11.6199 IR Inten -- 1.7628 2.1709 1.6877 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.00 0.33 0.16 -0.03 2 6 0.00 0.00 0.00 0.02 0.00 0.00 0.33 -0.16 0.03 3 1 0.00 0.00 0.00 -0.07 0.01 -0.01 -0.24 -0.19 -0.07 4 1 0.00 0.00 0.00 -0.07 -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 -0.11 0.47 0.15 0.10 -0.47 -0.20 0.19 0.07 7 1 -0.42 -0.24 -0.09 0.43 0.22 0.09 -0.09 0.02 -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 -0.22 -0.09 -0.09 -0.02 0.01 10 1 0.16 -0.11 0.47 0.15 -0.10 0.47 -0.20 -0.19 -0.07 11 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 0.28 0.01 12 1 0.01 -0.03 0.00 -0.03 0.03 0.01 -0.04 -0.18 -0.04 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 -0.03 -0.03 -0.01 -0.04 0.18 0.04 28 29 30 A A A Frequencies -- 1720.8214 2978.9712 2989.5850 Red. masses -- 5.4401 1.0744 1.0696 Frc consts -- 9.4913 5.6175 5.6323 IR Inten -- 0.4861 15.3289 60.3538 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.29 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.25 0.15 0.07 0.00 -0.01 0.00 0.00 0.01 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 0.01 -0.05 0.02 0.01 -0.05 6 1 -0.12 0.03 0.10 -0.05 -0.03 -0.04 -0.14 -0.09 -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 -0.01 0.05 -0.02 0.01 -0.05 9 1 0.07 -0.01 -0.01 -0.10 0.02 -0.70 0.09 -0.01 0.67 10 1 0.12 0.03 0.10 -0.05 0.03 0.04 0.14 -0.09 -0.09 11 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.41 0.06 0.00 0.00 0.00 0.00 0.00 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 0.41 0.06 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3074.4671 3074.5937 3164.0573 Red. masses -- 1.0868 1.0928 1.0837 Frc consts -- 6.0525 6.0864 6.3919 IR Inten -- 39.2028 24.4335 0.1377 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 3 1 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 -0.43 -0.05 4 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.43 -0.05 5 6 -0.04 -0.03 -0.03 -0.04 -0.03 -0.04 0.00 0.00 0.00 6 1 0.50 0.32 0.27 0.56 0.36 0.30 -0.02 -0.01 -0.01 7 1 -0.02 -0.01 0.05 -0.04 -0.01 0.17 0.00 0.00 -0.01 8 6 -0.05 0.03 0.03 0.04 -0.03 -0.04 0.00 0.00 0.00 9 1 -0.02 0.01 -0.07 0.03 -0.01 0.16 0.00 0.00 -0.01 10 1 0.57 -0.37 -0.31 -0.49 0.31 0.26 0.02 -0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.48 0.26 0.09 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 -- 3170.9171 3185.6819 3194.8978 Red. masses -- 1.0860 1.0969 1.0991 Frc consts -- 6.4333 6.5586 6.6103 IR Inten -- 6.0843 53.1510 21.6537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.01 0.00 -0.05 -0.01 0.00 -0.04 0.00 2 6 0.00 -0.05 -0.01 0.00 -0.05 -0.01 0.00 0.04 0.00 3 1 0.00 0.57 0.06 0.00 0.55 0.06 0.00 -0.40 -0.05 4 1 0.00 -0.57 -0.06 0.00 0.55 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 0.03 0.02 0.01 -0.04 -0.01 -0.01 0.05 0.02 0.01 12 1 -0.35 -0.19 -0.06 0.38 0.20 0.07 -0.50 -0.27 -0.09 13 6 0.03 -0.02 -0.01 0.04 -0.01 -0.01 0.05 -0.02 -0.01 14 1 -0.35 0.19 0.06 -0.38 0.20 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 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 -- 356.89886 357.72842 674.59746 X 1.00000 0.00012 0.00000 Y -0.00012 1.00000 0.00107 Z 0.00000 -0.00107 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24268 0.24212 0.12839 Rotational constants (GHZ): 5.05673 5.04500 2.67529 Zero-point vibrational energy 321539.6 (Joules/Mol) 76.84980 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.64 432.34 690.63 747.43 823.22 (Kelvin) 970.28 1095.96 1124.76 1232.51 1345.82 1394.52 1401.35 1425.22 1453.13 1504.74 1544.88 1693.34 1714.62 1737.87 1832.04 1956.79 1970.34 2028.16 2083.39 2131.71 2148.68 2383.96 2475.88 4286.07 4301.34 4423.47 4423.65 4552.37 4562.24 4583.48 4596.74 Zero-point correction= 0.122468 (Hartree/Particle) Thermal correction to Energy= 0.127656 Thermal correction to Enthalpy= 0.128600 Thermal correction to Gibbs Free Energy= 0.094206 Sum of electronic and zero-point Energies= -233.308495 Sum of electronic and thermal Energies= -233.303306 Sum of electronic and thermal Enthalpies= -233.302362 Sum of electronic and thermal Free Energies= -233.336756 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.105 20.037 72.388 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.957 Vibrational 78.328 14.075 7.375 Vibration 1 0.633 1.855 2.240 Vibration 2 0.693 1.673 1.414 Vibration 3 0.836 1.294 0.710 Vibration 4 0.874 1.207 0.611 Vibration 5 0.928 1.091 0.500 Q Log10(Q) Ln(Q) Total Bot 0.465714D-43 -43.331881 -99.775343 Total V=0 0.998502D+13 12.999349 29.932107 Vib (Bot) 0.157435D-55 -55.802899 -128.490922 Vib (Bot) 1 0.106052D+01 0.025518 0.058758 Vib (Bot) 2 0.632716D+00 -0.198791 -0.457733 Vib (Bot) 3 0.348416D+00 -0.457902 -1.054358 Vib (Bot) 4 0.310864D+00 -0.507430 -1.168401 Vib (Bot) 5 0.268410D+00 -0.571202 -1.315241 Vib (V=0) 0.337545D+01 0.528331 1.216527 Vib (V=0) 1 0.167248D+01 0.223360 0.514305 Vib (V=0) 2 0.130643D+01 0.116086 0.267299 Vib (V=0) 3 0.110942D+01 0.045096 0.103838 Vib (V=0) 4 0.108876D+01 0.036931 0.085038 Vib (V=0) 5 0.106749D+01 0.028363 0.065309 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105055D+06 5.021418 11.562242 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014464 -0.000022800 -0.000004422 2 6 0.000002271 0.000003202 0.000003151 3 1 -0.000000350 0.000001109 0.000001614 4 1 -0.000001814 0.000002876 -0.000006683 5 6 -0.000003010 0.000017463 0.000005115 6 1 -0.000008557 -0.000007237 0.000002951 7 1 -0.000002274 -0.000004609 -0.000007206 8 6 0.000001059 -0.000009010 -0.000001697 9 1 0.000001835 0.000009384 -0.000000459 10 1 -0.000000891 0.000007175 0.000008638 11 6 0.000004420 0.000003401 -0.000014439 12 1 -0.000001231 0.000000011 0.000003803 13 6 -0.000001532 0.000000727 0.000013593 14 1 -0.000004391 -0.000001690 -0.000003958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022800 RMS 0.000007191 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013894 RMS 0.000004102 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 --- 0.00255 0.00700 0.01188 0.01706 0.01815 Eigenvalues --- 0.02540 0.02637 0.03751 0.04042 0.04422 Eigenvalues --- 0.05127 0.07426 0.07898 0.09238 0.10023 Eigenvalues --- 0.10931 0.11351 0.12308 0.12339 0.17997 Eigenvalues --- 0.18243 0.20079 0.25828 0.27180 0.28310 Eigenvalues --- 0.31731 0.31889 0.32848 0.33579 0.33828 Eigenvalues --- 0.35673 0.35706 0.35795 0.35862 0.56394 Eigenvalues --- 0.57496 Angle between quadratic step and forces= 73.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018103 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05450 0.00000 0.00000 0.00001 0.00001 2.05451 R2 2.85696 -0.00001 0.00000 -0.00005 -0.00005 2.85691 R3 2.53798 0.00000 0.00000 0.00001 0.00001 2.53799 R4 2.05451 0.00000 0.00000 0.00000 0.00000 2.05451 R5 2.85692 0.00000 0.00000 -0.00001 -0.00001 2.85691 R6 2.53800 -0.00001 0.00000 0.00000 0.00000 2.53799 R7 2.07016 -0.00001 0.00000 -0.00003 -0.00003 2.07013 R8 2.08399 0.00001 0.00000 0.00002 0.00002 2.08401 R9 2.90855 -0.00001 0.00000 -0.00002 -0.00002 2.90852 R10 2.08401 0.00000 0.00000 0.00000 0.00000 2.08401 R11 2.07017 -0.00001 0.00000 -0.00003 -0.00003 2.07013 R12 2.05419 0.00000 0.00000 0.00001 0.00001 2.05420 R13 2.77222 -0.00001 0.00000 -0.00001 -0.00001 2.77221 R14 2.05421 0.00000 0.00000 -0.00001 -0.00001 2.05420 A1 2.07180 -0.00001 0.00000 -0.00003 -0.00003 2.07177 A2 2.10796 0.00000 0.00000 0.00002 0.00002 2.10798 A3 2.10136 0.00001 0.00000 0.00000 0.00000 2.10135 A4 2.07172 0.00000 0.00000 0.00005 0.00005 2.07177 A5 2.10799 0.00000 0.00000 -0.00001 -0.00001 2.10798 A6 2.10139 0.00000 0.00000 -0.00004 -0.00004 2.10135 A7 1.93491 0.00000 0.00000 0.00003 0.00003 1.93494 A8 1.89103 0.00001 0.00000 0.00008 0.00008 1.89111 A9 1.95347 0.00000 0.00000 -0.00009 -0.00009 1.95338 A10 1.84913 0.00000 0.00000 0.00002 0.00002 1.84915 A11 1.91980 0.00000 0.00000 -0.00002 -0.00002 1.91977 A12 1.91227 0.00000 0.00000 -0.00001 -0.00001 1.91226 A13 1.95345 0.00000 0.00000 -0.00007 -0.00007 1.95338 A14 1.89104 0.00001 0.00000 0.00007 0.00007 1.89111 A15 1.93491 0.00000 0.00000 0.00003 0.00003 1.93494 A16 1.91235 -0.00001 0.00000 -0.00009 -0.00009 1.91226 A17 1.91977 0.00000 0.00000 0.00000 0.00000 1.91977 A18 1.84910 0.00000 0.00000 0.00005 0.00005 1.84915 A19 2.10624 0.00000 0.00000 0.00002 0.00002 2.10625 A20 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A21 2.06988 0.00000 0.00000 -0.00002 -0.00002 2.06986 A22 2.10695 -0.00001 0.00000 -0.00006 -0.00006 2.10689 A23 2.10621 0.00001 0.00000 0.00004 0.00004 2.10625 A24 2.06985 0.00000 0.00000 0.00001 0.00001 2.06986 D1 0.53514 0.00000 0.00000 -0.00008 -0.00008 0.53506 D2 -1.48700 0.00000 0.00000 -0.00017 -0.00017 -1.48717 D3 2.68576 0.00000 0.00000 -0.00015 -0.00015 2.68561 D4 -2.67494 0.00000 0.00000 -0.00023 -0.00023 -2.67517 D5 1.58611 0.00000 0.00000 -0.00032 -0.00032 1.58579 D6 -0.52431 0.00000 0.00000 -0.00030 -0.00030 -0.52461 D7 3.10513 0.00000 0.00000 -0.00012 -0.00012 3.10501 D8 -0.01619 0.00000 0.00000 -0.00001 -0.00001 -0.01620 D9 0.03346 0.00000 0.00000 0.00003 0.00003 0.03349 D10 -3.08787 0.00000 0.00000 0.00015 0.00015 -3.08772 D11 2.68590 0.00000 0.00000 -0.00029 -0.00029 2.68561 D12 -1.48678 0.00000 0.00000 -0.00039 -0.00039 -1.48717 D13 0.53533 0.00000 0.00000 -0.00027 -0.00027 0.53506 D14 -0.52442 0.00000 0.00000 -0.00019 -0.00019 -0.52461 D15 1.58609 0.00000 0.00000 -0.00029 -0.00029 1.58579 D16 -2.67499 0.00000 0.00000 -0.00017 -0.00017 -2.67516 D17 -0.01626 0.00000 0.00000 0.00006 0.00006 -0.01620 D18 3.10500 0.00000 0.00000 0.00001 0.00001 3.10501 D19 -3.08768 0.00000 0.00000 -0.00004 -0.00004 -3.08772 D20 0.03358 0.00000 0.00000 -0.00009 -0.00009 0.03349 D21 0.73601 0.00000 0.00000 0.00037 0.00037 0.73638 D22 -1.36210 0.00000 0.00000 0.00038 0.00038 -1.36172 D23 2.89512 0.00000 0.00000 0.00036 0.00036 2.89548 D24 2.89515 0.00000 0.00000 0.00033 0.00033 2.89548 D25 0.79704 0.00000 0.00000 0.00034 0.00034 0.79737 D26 -1.22893 0.00000 0.00000 0.00032 0.00032 -1.22861 D27 -1.36206 0.00000 0.00000 0.00033 0.00033 -1.36172 D28 2.82301 0.00000 0.00000 0.00035 0.00035 2.82336 D29 0.79705 0.00000 0.00000 0.00033 0.00033 0.79737 D30 0.24072 0.00000 0.00000 0.00018 0.00018 0.24090 D31 -2.92073 0.00000 0.00000 0.00007 0.00007 -2.92066 D32 -2.92079 0.00000 0.00000 0.00013 0.00013 -2.92066 D33 0.20094 0.00000 0.00000 0.00002 0.00002 0.20097 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000526 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-7.052830D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5118 -DE/DX = 0.0 ! ! R3 R(1,13) 1.343 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0872 -DE/DX = 0.0 ! ! R5 R(2,8) 1.5118 -DE/DX = 0.0 ! ! R6 R(2,11) 1.343 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0955 -DE/DX = 0.0 ! ! R8 R(5,7) 1.1028 -DE/DX = 0.0 ! ! R9 R(5,8) 1.5391 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1028 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0955 -DE/DX = 0.0 ! ! R12 R(11,12) 1.087 -DE/DX = 0.0 ! ! R13 R(11,13) 1.467 -DE/DX = 0.0 ! ! R14 R(13,14) 1.087 -DE/DX = 0.0 ! ! A1 A(4,1,5) 118.7055 -DE/DX = 0.0 ! ! A2 A(4,1,13) 120.7773 -DE/DX = 0.0 ! ! A3 A(5,1,13) 120.3989 -DE/DX = 0.0 ! ! A4 A(3,2,8) 118.7009 -DE/DX = 0.0 ! ! A5 A(3,2,11) 120.7789 -DE/DX = 0.0 ! ! A6 A(8,2,11) 120.401 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.862 -DE/DX = 0.0 ! ! A8 A(1,5,7) 108.3483 -DE/DX = 0.0 ! ! A9 A(1,5,8) 111.9253 -DE/DX = 0.0 ! ! A10 A(6,5,7) 105.9473 -DE/DX = 0.0 ! ! A11 A(6,5,8) 109.9962 -DE/DX = 0.0 ! ! A12 A(7,5,8) 109.5651 -DE/DX = 0.0 ! ! A13 A(2,8,5) 111.9242 -DE/DX = 0.0 ! ! A14 A(2,8,9) 108.3485 -DE/DX = 0.0 ! ! A15 A(2,8,10) 110.862 -DE/DX = 0.0 ! ! A16 A(5,8,9) 109.5694 -DE/DX = 0.0 ! ! A17 A(5,8,10) 109.9946 -DE/DX = 0.0 ! ! A18 A(9,8,10) 105.9457 -DE/DX = 0.0 ! ! A19 A(2,11,12) 120.6786 -DE/DX = 0.0 ! ! A20 A(2,11,13) 120.716 -DE/DX = 0.0 ! ! A21 A(12,11,13) 118.5953 -DE/DX = 0.0 ! ! A22 A(1,13,11) 120.7195 -DE/DX = 0.0 ! ! A23 A(1,13,14) 120.677 -DE/DX = 0.0 ! ! A24 A(11,13,14) 118.5936 -DE/DX = 0.0 ! ! D1 D(4,1,5,6) 30.6612 -DE/DX = 0.0 ! ! D2 D(4,1,5,7) -85.1987 -DE/DX = 0.0 ! ! D3 D(4,1,5,8) 153.8829 -DE/DX = 0.0 ! ! D4 D(13,1,5,6) -153.2625 -DE/DX = 0.0 ! ! D5 D(13,1,5,7) 90.8776 -DE/DX = 0.0 ! ! D6 D(13,1,5,8) -30.0408 -DE/DX = 0.0 ! ! D7 D(4,1,13,11) 177.9111 -DE/DX = 0.0 ! ! D8 D(4,1,13,14) -0.9275 -DE/DX = 0.0 ! ! D9 D(5,1,13,11) 1.9169 -DE/DX = 0.0 ! ! D10 D(5,1,13,14) -176.9217 -DE/DX = 0.0 ! ! D11 D(3,2,8,5) 153.8907 -DE/DX = 0.0 ! ! D12 D(3,2,8,9) -85.1862 -DE/DX = 0.0 ! ! D13 D(3,2,8,10) 30.6719 -DE/DX = 0.0 ! ! D14 D(11,2,8,5) -30.0471 -DE/DX = 0.0 ! ! D15 D(11,2,8,9) 90.876 -DE/DX = 0.0 ! ! D16 D(11,2,8,10) -153.2659 -DE/DX = 0.0 ! ! D17 D(3,2,11,12) -0.9315 -DE/DX = 0.0 ! ! D18 D(3,2,11,13) 177.9035 -DE/DX = 0.0 ! ! D19 D(8,2,11,12) -176.9112 -DE/DX = 0.0 ! ! D20 D(8,2,11,13) 1.9238 -DE/DX = 0.0 ! ! D21 D(1,5,8,2) 42.1705 -DE/DX = 0.0 ! ! D22 D(1,5,8,9) -78.0426 -DE/DX = 0.0 ! ! D23 D(1,5,8,10) 165.878 -DE/DX = 0.0 ! ! D24 D(6,5,8,2) 165.8801 -DE/DX = 0.0 ! ! D25 D(6,5,8,9) 45.667 -DE/DX = 0.0 ! ! D26 D(6,5,8,10) -70.4124 -DE/DX = 0.0 ! ! D27 D(7,5,8,2) -78.0402 -DE/DX = 0.0 ! ! D28 D(7,5,8,9) 161.7467 -DE/DX = 0.0 ! ! D29 D(7,5,8,10) 45.6673 -DE/DX = 0.0 ! ! D30 D(2,11,13,1) 13.7921 -DE/DX = 0.0 ! ! D31 D(2,11,13,14) -167.3456 -DE/DX = 0.0 ! ! D32 D(12,11,13,1) -167.3491 -DE/DX = 0.0 ! ! D33 D(12,11,13,14) 11.5132 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RB3LYP|6-31G(d,p)|C6H8|TYL214|21-M ar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||Title Card Required||0,1|C,1.7086348101,1.4173288847,0.69 650786|C,1.4528452461,-1.417574548,0.5090696012|H,1.2966138828,-2.4877 141397,0.397722816|H,1.8618427905,2.4874386995,0.8121919|C,2.202096174 3,0.7452766168,-0.5646406291|H,3.0888270613,1.2550330889,-0.9569952582 |H,1.424958092,0.8490473607,-1.3401779278|C,2.5090440657,-0.7459427813 ,-0.3388339109|H,3.4813650472,-0.8498467911,0.1710555864|H,2.618384100 9,-1.25592824,-1.3021857045|C,0.7795050524,-0.7175521395,1.4366278268| H,0.05487386,-1.206553086,2.0827121817|C,1.0246376423,0.7175979745,1.6 1644608|H,0.6248141744,1.2068561005,2.5009955783||Version=EM64W-G09Rev 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 21 23:19:07 2017.