Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8672. 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 23-Jan-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\cyclohexadiene_631G_o ptimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.78279 -1.7052 -0.16932 C -3.23086 -0.29412 -0.16932 C -3.78052 0.51042 0.99134 C -5.29565 0.51108 0.99085 H -2.11226 -0.32811 -0.10661 H -3.41024 -2.25083 0.73724 H -3.40799 0.07557 1.95595 H -5.6675 1.05768 0.08453 C -5.84845 -0.89954 0.98955 H -6.9145 -0.85629 0.90851 H -5.57971 -1.37996 1.90709 C -5.2979 -1.7052 -0.16932 H -5.64937 -2.71253 -0.08778 H -5.64354 -1.28014 -1.08843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5152 estimate D2E/DX2 ! ! R2 R(1,6) 1.1218 estimate D2E/DX2 ! ! R3 R(1,12) 1.5151 estimate D2E/DX2 ! ! R4 R(2,3) 1.5154 estimate D2E/DX2 ! ! R5 R(2,5) 1.1209 estimate D2E/DX2 ! ! R6 R(3,4) 1.5151 estimate D2E/DX2 ! ! R7 R(3,7) 1.1218 estimate D2E/DX2 ! ! R8 R(4,8) 1.1218 estimate D2E/DX2 ! ! R9 R(4,9) 1.5151 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.515 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.3908 estimate D2E/DX2 ! ! A2 A(2,1,12) 111.3625 estimate D2E/DX2 ! ! A3 A(6,1,12) 109.3968 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.2413 estimate D2E/DX2 ! ! A5 A(1,2,5) 109.59 estimate D2E/DX2 ! ! A6 A(3,2,5) 109.586 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.2657 estimate D2E/DX2 ! ! A8 A(2,3,7) 109.4111 estimate D2E/DX2 ! ! A9 A(4,3,7) 109.4233 estimate D2E/DX2 ! ! A10 A(3,4,8) 109.3871 estimate D2E/DX2 ! ! A11 A(3,4,9) 111.3744 estimate D2E/DX2 ! ! A12 A(8,4,9) 109.3914 estimate D2E/DX2 ! ! A13 A(4,9,10) 109.023 estimate D2E/DX2 ! ! A14 A(4,9,11) 109.0056 estimate D2E/DX2 ! ! A15 A(4,9,12) 111.2962 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.0031 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.0206 estimate D2E/DX2 ! ! A19 A(1,12,9) 111.3094 estimate D2E/DX2 ! ! A20 A(1,12,13) 109.1765 estimate D2E/DX2 ! ! A21 A(1,12,14) 108.8465 estimate D2E/DX2 ! ! A22 A(9,12,13) 108.8431 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.1731 estimate D2E/DX2 ! ! A24 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -65.7889 estimate D2E/DX2 ! ! D2 D(6,1,2,5) 55.5492 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 55.2571 estimate D2E/DX2 ! ! D4 D(12,1,2,5) 176.5953 estimate D2E/DX2 ! ! D5 D(2,1,12,9) -55.1928 estimate D2E/DX2 ! ! D6 D(2,1,12,13) -175.372 estimate D2E/DX2 ! ! D7 D(2,1,12,14) 65.1811 estimate D2E/DX2 ! ! D8 D(6,1,12,9) 65.8497 estimate D2E/DX2 ! ! D9 D(6,1,12,13) -54.3294 estimate D2E/DX2 ! ! D10 D(6,1,12,14) -173.7764 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -55.2366 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 65.7936 estimate D2E/DX2 ! ! D13 D(5,2,3,4) -176.5771 estimate D2E/DX2 ! ! D14 D(5,2,3,7) -55.5468 estimate D2E/DX2 ! ! D15 D(2,3,4,8) -65.8064 estimate D2E/DX2 ! ! D16 D(2,3,4,9) 55.2381 estimate D2E/DX2 ! ! D17 D(7,3,4,8) 173.1705 estimate D2E/DX2 ! ! D18 D(7,3,4,9) -65.785 estimate D2E/DX2 ! ! D19 D(3,4,9,10) -175.4223 estimate D2E/DX2 ! ! D20 D(3,4,9,11) 65.1272 estimate D2E/DX2 ! ! D21 D(3,4,9,12) -55.1527 estimate D2E/DX2 ! ! D22 D(8,4,9,10) -54.3803 estimate D2E/DX2 ! ! D23 D(8,4,9,11) -173.8308 estimate D2E/DX2 ! ! D24 D(8,4,9,12) 65.8893 estimate D2E/DX2 ! ! D25 D(4,9,12,1) 55.0823 estimate D2E/DX2 ! ! D26 D(4,9,12,13) 175.4582 estimate D2E/DX2 ! ! D27 D(4,9,12,14) -65.0989 estimate D2E/DX2 ! ! D28 D(10,9,12,1) 175.3636 estimate D2E/DX2 ! ! D29 D(10,9,12,13) -64.2605 estimate D2E/DX2 ! ! D30 D(10,9,12,14) 55.1825 estimate D2E/DX2 ! ! D31 D(11,9,12,1) -65.1887 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 55.1872 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 174.6301 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 -3.782791 -1.705196 -0.169322 2 6 0 -3.230860 -0.294118 -0.169322 3 6 0 -3.780523 0.510419 0.991339 4 6 0 -5.295648 0.511080 0.990850 5 1 0 -2.112261 -0.328109 -0.106608 6 1 0 -3.410242 -2.250830 0.737240 7 1 0 -3.407988 0.075574 1.955950 8 1 0 -5.667503 1.057681 0.084527 9 6 0 -5.848448 -0.899541 0.989554 10 1 0 -6.914498 -0.856287 0.908509 11 1 0 -5.579707 -1.379957 1.907093 12 6 0 -5.297897 -1.705196 -0.169322 13 1 0 -5.649371 -2.712527 -0.087778 14 1 0 -5.643544 -1.280141 -1.088429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515180 0.000000 3 C 2.501217 1.515435 0.000000 4 C 2.923459 2.501538 1.515125 0.000000 5 H 2.165865 1.120871 2.166037 3.470246 0.000000 6 H 1.121768 2.163967 2.797529 3.353688 2.468540 7 H 2.797928 2.164446 1.121761 2.164334 2.469011 8 H 3.354112 2.798040 2.163908 1.121816 3.820562 9 C 2.501802 2.925970 2.502859 1.515071 3.935378 10 H 3.419057 3.879038 3.420021 2.120648 4.936690 11 H 2.765173 3.317774 2.765717 2.120428 4.145426 12 C 1.515106 2.502755 2.925493 2.501576 3.471106 13 H 2.122613 3.421191 3.878720 3.417631 4.265788 14 H 2.118450 2.763700 3.316984 2.766388 3.786858 6 7 8 9 10 6 H 0.000000 7 H 2.626293 0.000000 8 H 4.058018 3.093892 0.000000 9 C 2.799016 2.800110 2.163916 0.000000 10 H 3.775432 3.776388 2.428419 1.070000 0.000000 11 H 2.614106 2.614827 3.044920 1.070000 1.747303 12 C 2.163981 3.355545 2.799024 1.514985 2.120321 13 H 2.430538 4.119967 3.774188 2.118301 2.457389 14 H 3.043508 4.012968 2.615685 2.122464 2.404732 11 12 13 14 11 H 0.000000 12 C 2.120541 0.000000 13 H 2.400022 1.070000 0.000000 14 H 2.997864 1.070000 1.747303 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 -0.399051 1.385886 0.126786 2 6 0 -1.433829 0.391191 -0.358584 3 6 0 -1.143200 -1.001800 0.162620 4 6 0 0.259538 -1.443387 -0.201979 5 1 0 -2.452711 0.713800 -0.020714 6 1 0 -0.478878 1.492757 1.240595 7 1 0 -1.260118 -1.014366 1.278200 8 1 0 0.338379 -1.550966 -1.315838 9 6 0 1.294861 -0.448678 0.281860 10 1 0 2.260376 -0.754500 -0.063326 11 1 0 1.287716 -0.430874 1.351688 12 6 0 1.003948 0.944604 -0.237095 13 1 0 1.708896 1.626745 0.190259 14 1 0 1.102745 0.950509 -1.302508 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1449946 4.7286839 2.8096067 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.754097765218 2.618945484604 0.239591215440 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 -0.754097765218 2.618945484604 0.239591215440 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 -0.754097765218 2.618945484604 0.239591215440 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.754097765218 2.618945484604 0.239591215440 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.709544620070 0.739243173356 -0.677625574530 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.709544620070 0.739243173356 -0.677625574530 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.709544620070 0.739243173356 -0.677625574530 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.709544620070 0.739243173356 -0.677625574530 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.160335042807 -1.893128376121 0.307307631003 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.160335042807 -1.893128376121 0.307307631003 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.160335042807 -1.893128376121 0.307307631003 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.160335042807 -1.893128376121 0.307307631003 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.490454899017 -2.727606645405 -0.381685148601 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 0.490454899017 -2.727606645405 -0.381685148601 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 0.490454899017 -2.727606645405 -0.381685148601 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.490454899017 -2.727606645405 -0.381685148601 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -4.634951270416 1.348887048472 -0.039144085796 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -4.634951270416 1.348887048472 -0.039144085796 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.904948013077 2.820901870708 2.344384993357 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 64 - 64 -0.904948013077 2.820901870708 2.344384993357 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -2.381277919947 -1.916873477967 2.415448694182 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -2.381277919947 -1.916873477967 2.415448694182 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 0.639443752052 -2.930900782859 -2.486572896124 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 0.639443752052 -2.930900782859 -2.486572896124 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 2.446932639966 -0.847878360017 0.532637309132 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 C9 Shell 26 SP 3 bf 70 - 73 2.446932639966 -0.847878360017 0.532637309132 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 C9 Shell 27 SP 1 bf 74 - 77 2.446932639966 -0.847878360017 0.532637309132 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 2.446932639966 -0.847878360017 0.532637309132 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 4.271492253495 -1.425797500539 -0.119669267336 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 4.271492253495 -1.425797500539 -0.119669267336 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 2.433429652514 -0.814233855509 2.554319254697 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 2.433429652514 -0.814233855509 2.554319254697 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 1.897186372466 1.785043407579 -0.448045373942 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 C12 Shell 34 SP 3 bf 89 - 92 1.897186372466 1.785043407579 -0.448045373942 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 C12 Shell 35 SP 1 bf 93 - 96 1.897186372466 1.785043407579 -0.448045373942 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 1.897186372466 1.785043407579 -0.448045373942 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.229345917441 3.074103003941 0.359536513908 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.229345917441 3.074103003941 0.359536513908 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.083886727812 1.796201589780 -2.461383557901 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 2.083886727812 1.796201589780 -2.461383557901 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 216.7898079259 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 4.67D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations EnCoef did 6 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.171530615 A.U. after 22 cycles NFock= 22 Conv=0.64D-08 -V/T= 2.0111 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.24452 -10.22272 -10.21686 -10.19480 -10.18842 Alpha occ. eigenvalues -- -10.18104 -0.83791 -0.74698 -0.72175 -0.60072 Alpha occ. eigenvalues -- -0.57737 -0.53493 -0.46315 -0.44114 -0.42059 Alpha occ. eigenvalues -- -0.40280 -0.38270 -0.35489 -0.34761 -0.32661 Alpha occ. eigenvalues -- -0.23423 -0.18112 Alpha virt. eigenvalues -- -0.11485 -0.07677 0.09807 0.11741 0.14354 Alpha virt. eigenvalues -- 0.14774 0.16797 0.17772 0.18165 0.18316 Alpha virt. eigenvalues -- 0.22122 0.23661 0.26550 0.28434 0.30459 Alpha virt. eigenvalues -- 0.31240 0.51608 0.53860 0.54883 0.55072 Alpha virt. eigenvalues -- 0.56809 0.57423 0.57464 0.58658 0.60633 Alpha virt. eigenvalues -- 0.61726 0.62767 0.67320 0.72379 0.75402 Alpha virt. eigenvalues -- 0.75479 0.77779 0.80562 0.83954 0.84723 Alpha virt. eigenvalues -- 0.88861 0.89156 0.90795 0.93316 0.93981 Alpha virt. eigenvalues -- 0.96213 0.97963 1.06053 1.19111 1.31426 Alpha virt. eigenvalues -- 1.36597 1.38702 1.39647 1.41114 1.57594 Alpha virt. eigenvalues -- 1.58893 1.68362 1.72119 1.74389 1.87296 Alpha virt. eigenvalues -- 1.88136 1.91153 1.91356 1.93404 1.98045 Alpha virt. eigenvalues -- 1.99444 2.03356 2.09305 2.10120 2.14614 Alpha virt. eigenvalues -- 2.20922 2.31109 2.33758 2.34618 2.35915 Alpha virt. eigenvalues -- 2.38319 2.41394 2.60765 2.61936 2.66036 Alpha virt. eigenvalues -- 2.69990 2.71201 2.78558 4.05390 4.18967 Alpha virt. eigenvalues -- 4.21784 4.44100 4.50792 4.52999 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.24452 -10.22272 -10.21686 -10.19480 -10.18842 1 1 C 1S 0.00565 0.99309 0.00092 0.00000 -0.00370 2 2S -0.00001 0.04921 -0.00055 -0.00046 -0.00044 3 2PX 0.00006 -0.00006 0.00010 -0.00012 -0.00001 4 2PY 0.00008 -0.00062 0.00012 0.00004 0.00005 5 2PZ 0.00003 0.00017 -0.00002 -0.00003 0.00001 6 3S 0.00435 -0.01783 0.00293 0.00218 0.00493 7 3PX -0.00217 -0.00061 0.00032 0.00029 0.00255 8 3PY -0.00180 0.00357 -0.00099 -0.00061 -0.00086 9 3PZ 0.00009 -0.00043 -0.00002 0.00007 -0.00028 10 4XX -0.00034 -0.00883 -0.00019 -0.00014 -0.00032 11 4YY -0.00027 -0.00891 -0.00010 -0.00007 -0.00015 12 4ZZ -0.00021 -0.00878 -0.00023 -0.00018 -0.00008 13 4XY -0.00003 0.00005 0.00000 -0.00003 0.00003 14 4XZ -0.00012 0.00000 0.00003 -0.00002 0.00008 15 4YZ -0.00011 -0.00004 0.00001 -0.00003 0.00000 16 2 C 1S 0.99307 -0.00590 -0.00437 0.00002 0.00001 17 2S 0.04887 -0.00046 -0.00038 0.00016 -0.00030 18 2PX 0.00006 -0.00006 -0.00003 -0.00001 -0.00015 19 2PY -0.00018 -0.00003 0.00008 0.00000 -0.00008 20 2PZ 0.00011 -0.00003 -0.00005 -0.00007 0.00000 21 3S -0.01727 0.00438 0.00440 -0.00157 0.00111 22 3PX -0.00137 0.00168 0.00046 -0.00083 0.00085 23 3PY 0.00048 0.00159 -0.00226 0.00022 -0.00010 24 3PZ -0.00298 0.00078 0.00084 -0.00020 0.00019 25 4XX -0.00890 -0.00016 -0.00009 0.00000 0.00003 26 4YY -0.00892 -0.00034 -0.00045 0.00006 -0.00005 27 4ZZ -0.00890 -0.00011 -0.00014 0.00005 -0.00014 28 4XY -0.00003 -0.00018 -0.00003 0.00002 -0.00001 29 4XZ -0.00011 -0.00004 0.00001 -0.00003 0.00001 30 4YZ 0.00002 -0.00009 0.00012 0.00001 0.00002 31 3 C 1S 0.00412 -0.00120 0.99311 0.00009 0.00002 32 2S -0.00004 -0.00065 0.04910 -0.00044 0.00025 33 2PX 0.00001 0.00002 0.00017 -0.00012 -0.00003 34 2PY -0.00013 -0.00016 0.00063 0.00004 0.00000 35 2PZ 0.00005 -0.00002 0.00010 -0.00003 0.00007 36 3S 0.00433 0.00291 -0.01779 0.00206 -0.00193 37 3PX -0.00082 0.00082 -0.00244 0.00057 -0.00066 38 3PY 0.00274 0.00064 -0.00266 0.00028 -0.00052 39 3PZ -0.00007 -0.00002 -0.00027 0.00013 -0.00007 40 4XX -0.00028 -0.00014 -0.00887 -0.00008 0.00007 41 4YY -0.00036 -0.00010 -0.00882 -0.00011 0.00006 42 4ZZ -0.00020 -0.00021 -0.00875 -0.00018 0.00005 43 4XY 0.00007 0.00005 -0.00005 0.00005 -0.00006 44 4XZ -0.00005 0.00002 0.00004 0.00000 0.00002 45 4YZ 0.00019 -0.00003 0.00003 0.00003 0.00001 46 4 C 1S -0.00011 0.00005 0.00350 0.00838 -0.00097 47 2S -0.00034 0.00032 -0.00007 0.00018 -0.00050 48 2PX 0.00012 0.00002 0.00002 0.00001 -0.00010 49 2PY 0.00000 -0.00006 -0.00004 -0.00005 -0.00009 50 2PZ 0.00002 -0.00005 -0.00003 -0.00001 0.00001 51 3S 0.00161 -0.00282 0.00414 0.00456 0.00210 52 3PX -0.00067 0.00041 -0.00211 0.00190 -0.00004 53 3PY 0.00030 -0.00112 0.00088 0.00180 0.00063 54 3PZ 0.00005 -0.00034 0.00040 0.00042 0.00001 55 4XX -0.00006 0.00012 -0.00041 -0.00036 -0.00014 56 4YY -0.00004 0.00002 -0.00018 -0.00031 -0.00005 57 4ZZ -0.00011 0.00005 -0.00015 -0.00020 -0.00016 58 4XY -0.00005 0.00003 -0.00001 -0.00011 0.00000 59 4XZ -0.00002 0.00001 0.00003 -0.00009 0.00003 60 4YZ -0.00002 -0.00007 0.00002 -0.00005 -0.00001 61 5 H 1S 0.00006 -0.00014 -0.00014 0.00001 -0.00003 62 2S 0.00243 0.00002 0.00002 -0.00014 0.00045 63 6 H 1S -0.00028 0.00014 -0.00018 -0.00013 -0.00021 64 2S -0.00009 0.00289 -0.00032 -0.00033 -0.00005 65 7 H 1S -0.00028 -0.00018 0.00014 -0.00013 0.00017 66 2S -0.00003 -0.00034 0.00285 -0.00035 0.00009 67 8 H 1S -0.00015 0.00016 -0.00020 -0.00022 -0.00010 68 2S 0.00001 -0.00003 0.00014 0.00000 -0.00034 69 9 C 1S 0.00005 -0.00026 -0.00032 0.99285 -0.01808 70 2S 0.00014 -0.00051 -0.00052 0.05056 -0.00115 71 2PX -0.00006 0.00015 0.00022 -0.00020 0.00005 72 2PY 0.00002 -0.00018 0.00007 0.00020 -0.00004 73 2PZ 0.00005 -0.00006 -0.00007 -0.00004 0.00005 74 3S -0.00076 0.00214 0.00215 -0.02092 0.00511 75 3PX 0.00094 -0.00149 -0.00146 0.00176 -0.00048 76 3PY -0.00024 0.00043 0.00047 -0.00064 0.00260 77 3PZ -0.00017 0.00031 0.00033 0.00091 -0.00064 78 4XX 0.00002 -0.00008 -0.00006 -0.00891 0.00003 79 4YY 0.00009 -0.00011 -0.00012 -0.00902 -0.00022 80 4ZZ 0.00001 -0.00015 -0.00015 -0.00884 0.00004 81 4XY 0.00003 -0.00003 0.00000 -0.00005 0.00000 82 4XZ -0.00003 0.00002 0.00004 -0.00010 -0.00002 83 4YZ 0.00001 -0.00004 0.00001 0.00003 0.00013 84 10 H 1S -0.00006 0.00002 0.00002 0.00004 -0.00013 85 2S -0.00032 0.00071 0.00070 0.00261 -0.00005 86 11 H 1S 0.00014 -0.00020 -0.00020 0.00009 -0.00020 87 2S 0.00005 -0.00046 -0.00047 0.00307 -0.00004 88 12 C 1S -0.00010 0.00346 0.00010 0.01785 0.99285 89 2S -0.00030 -0.00006 0.00033 0.00067 0.05081 90 2PX 0.00015 0.00007 0.00004 0.00002 -0.00001 91 2PY -0.00003 0.00003 0.00003 0.00005 -0.00019 92 2PZ 0.00005 -0.00004 -0.00005 -0.00004 0.00006 93 3S 0.00118 0.00412 -0.00280 0.00446 -0.02128 94 3PX -0.00094 -0.00222 0.00099 0.00065 0.00139 95 3PY -0.00006 0.00050 0.00067 -0.00250 0.00137 96 3PZ -0.00016 0.00046 -0.00036 0.00058 -0.00082 97 4XX 0.00001 -0.00034 0.00005 -0.00034 -0.00904 98 4YY -0.00005 -0.00025 0.00007 -0.00052 -0.00901 99 4ZZ -0.00007 -0.00014 0.00003 -0.00028 -0.00890 100 4XY 0.00003 0.00015 -0.00007 0.00010 0.00006 101 4XZ -0.00001 0.00003 0.00004 -0.00003 0.00008 102 4YZ 0.00002 -0.00003 0.00004 0.00013 0.00007 103 13 H 1S -0.00002 -0.00010 0.00005 -0.00013 0.00003 104 2S 0.00043 0.00007 -0.00006 0.00004 0.00267 105 14 H 1S -0.00016 -0.00019 0.00017 -0.00021 0.00012 106 2S -0.00003 0.00016 -0.00002 0.00004 0.00302 6 7 8 9 10 O O O O O Eigenvalues -- -10.18104 -0.83791 -0.74698 -0.72175 -0.60072 1 1 C 1S 0.00007 -0.09046 -0.03930 0.11385 -0.02939 2 2S 0.00030 0.17237 0.07825 -0.22404 0.05954 3 2PX -0.00003 0.02115 -0.09151 -0.03406 -0.14216 4 2PY 0.00006 -0.05924 -0.04077 0.02949 -0.02880 5 2PZ 0.00005 -0.00586 0.00027 -0.00390 0.03043 6 3S -0.00258 0.12867 0.05824 -0.19229 0.06473 7 3PX -0.00025 0.00648 -0.01412 -0.00647 -0.03632 8 3PY 0.00112 -0.01412 -0.00674 0.00823 -0.00970 9 3PZ 0.00029 0.00446 0.00374 -0.00877 0.00847 10 4XX 0.00012 0.00269 -0.00449 -0.00173 -0.00544 11 4YY 0.00000 -0.00294 0.00182 0.00971 -0.00017 12 4ZZ 0.00005 -0.00264 -0.00007 0.00015 0.00198 13 4XY 0.00003 0.00013 0.00970 0.00014 0.00731 14 4XZ 0.00003 -0.00093 0.00308 0.00167 0.00509 15 4YZ -0.00006 0.00311 0.00196 -0.00321 0.00091 16 2 C 1S -0.00002 -0.08135 -0.12605 0.02758 -0.07143 17 2S -0.00038 0.15862 0.25019 -0.05431 0.14814 18 2PX -0.00012 0.04393 0.00934 -0.02670 -0.03528 19 2PY 0.00018 -0.00829 -0.03018 -0.09106 0.11045 20 2PZ 0.00002 0.03545 0.05596 -0.01137 0.02997 21 3S 0.00150 0.11424 0.21433 -0.05227 0.15181 22 3PX 0.00124 0.00414 -0.00106 -0.00492 -0.01918 23 3PY -0.00033 -0.00001 -0.00324 -0.01633 0.02930 24 3PZ 0.00020 0.00814 0.01854 -0.00473 0.01548 25 4XX -0.00001 0.00121 -0.00228 -0.00392 0.00287 26 4YY -0.00005 0.00133 0.00159 0.00427 -0.00687 27 4ZZ -0.00019 -0.00604 -0.00864 0.00191 -0.00401 28 4XY -0.00004 0.00078 -0.00175 -0.00760 0.00238 29 4XZ 0.00002 0.00203 -0.00009 -0.00140 -0.00182 30 4YZ -0.00004 -0.00051 -0.00191 -0.00505 0.00592 31 3 C 1S -0.00374 -0.07223 -0.09748 -0.08364 0.08567 32 2S -0.00039 0.13837 0.19141 0.16325 -0.17556 33 2PX -0.00006 0.03355 -0.01132 0.06791 -0.05930 34 2PY 0.00001 0.04285 0.07615 -0.01967 0.05061 35 2PZ 0.00006 -0.00730 -0.00445 0.00119 -0.01825 36 3S 0.00451 0.09946 0.15513 0.14710 -0.17344 37 3PX 0.00233 0.00819 0.00131 0.01515 -0.00863 38 3PY -0.00049 0.00915 0.01533 0.00252 0.00866 39 3PZ -0.00066 0.00350 0.00478 0.00602 -0.00964 40 4XX -0.00033 -0.00080 -0.00845 0.00310 0.00176 41 4YY -0.00021 0.00065 0.00313 -0.00871 0.01063 42 4ZZ -0.00008 -0.00228 -0.00098 -0.00088 -0.00262 43 4XY 0.00016 -0.00174 -0.00399 -0.00366 0.00177 44 4XZ 0.00003 -0.00161 -0.00067 -0.00328 0.00383 45 4YZ -0.00006 -0.00224 -0.00405 0.00001 -0.00083 46 4 C 1S 0.99306 -0.07098 0.00335 -0.11905 0.03574 47 2S 0.04936 0.13254 -0.00605 0.22977 -0.07015 48 2PX -0.00015 -0.00218 -0.07892 -0.01366 0.13505 49 2PY 0.00072 0.05541 -0.01386 0.05244 0.01359 50 2PZ -0.00025 0.01087 -0.00319 0.00898 0.02627 51 3S -0.01804 0.09482 -0.00735 0.18935 -0.07770 52 3PX 0.00084 0.00113 -0.01243 -0.00141 0.03436 53 3PY -0.00368 0.01250 -0.00272 0.01342 -0.00144 54 3PZ 0.00050 -0.00222 -0.00305 -0.00497 0.00710 55 4XX -0.00885 0.00163 0.00273 0.00148 -0.00045 56 4YY -0.00894 -0.00037 -0.00242 -0.00717 0.00518 57 4ZZ -0.00878 -0.00264 -0.00039 -0.00165 0.00009 58 4XY 0.00002 0.00197 -0.00904 0.00174 0.00861 59 4XZ 0.00001 0.00011 -0.00342 -0.00085 0.00612 60 4YZ -0.00005 0.00327 -0.00134 0.00418 0.00168 61 5 H 1S 0.00000 0.03515 0.07763 -0.01937 0.08629 62 2S 0.00058 0.00166 0.01476 -0.00467 0.03490 63 6 H 1S 0.00018 0.04800 0.02699 -0.07525 0.04199 64 2S -0.00008 0.00612 0.00574 -0.01735 0.02145 65 7 H 1S -0.00018 0.03743 0.06019 0.05191 -0.07152 66 2S 0.00018 0.00439 0.01209 0.01107 -0.02555 67 8 H 1S 0.00016 0.03311 -0.00250 0.06785 -0.03428 68 2S 0.00290 0.00300 -0.00222 0.01405 -0.01530 69 9 C 1S -0.00863 -0.10054 0.10655 -0.07006 -0.10216 70 2S -0.00064 0.19067 -0.20636 0.13683 0.20716 71 2PX 0.00007 -0.03448 -0.01837 -0.02754 0.06967 72 2PY 0.00002 0.02877 -0.03997 -0.08820 -0.06286 73 2PZ 0.00007 -0.01872 0.01205 -0.00279 0.06038 74 3S 0.00437 0.13798 -0.17351 0.12051 0.21496 75 3PX -0.00167 -0.00525 -0.00708 -0.00774 0.02205 76 3PY -0.00146 0.00772 -0.01052 -0.01649 -0.01524 77 3PZ -0.00075 -0.00167 0.00328 0.00111 0.01982 78 4XX -0.00012 -0.00042 0.00380 0.00385 0.00008 79 4YY -0.00027 0.00145 -0.00044 -0.00748 -0.01203 80 4ZZ -0.00004 -0.00158 -0.00014 0.00019 0.00403 81 4XY -0.00015 -0.00109 0.00264 0.00647 -0.00303 82 4XZ -0.00005 0.00074 0.00177 0.00060 -0.00492 83 4YZ -0.00007 -0.00137 0.00185 0.00513 0.00486 84 10 H 1S -0.00012 0.04778 -0.07234 0.04766 0.10882 85 2S -0.00002 0.00520 -0.01504 0.01294 0.04412 86 11 H 1S -0.00017 0.05345 -0.06479 0.04547 0.10840 87 2S 0.00015 0.00760 -0.01383 0.01047 0.04330 88 12 C 1S 0.00062 -0.10778 0.08911 0.08505 0.09107 89 2S -0.00049 0.20287 -0.17176 -0.16489 -0.18392 90 2PX 0.00005 -0.02730 -0.05039 0.04987 -0.01088 91 2PY 0.00022 -0.03370 0.04229 -0.06920 -0.09562 92 2PZ 0.00007 0.01933 -0.01267 -0.00292 0.05823 93 3S 0.00217 0.14907 -0.14518 -0.14839 -0.19391 94 3PX -0.00114 -0.00174 -0.01391 0.00962 -0.00503 95 3PY -0.00104 -0.00657 0.00673 -0.01569 -0.02825 96 3PZ -0.00038 0.00259 -0.00539 -0.00163 0.01878 97 4XX -0.00013 0.00036 0.00701 -0.00524 0.00286 98 4YY -0.00008 0.00120 -0.00406 0.00894 0.00814 99 4ZZ -0.00017 -0.00153 -0.00076 -0.00040 -0.00405 100 4XY 0.00005 -0.00024 -0.00006 -0.00018 -0.00697 101 4XZ 0.00000 -0.00028 -0.00282 0.00166 -0.00097 102 4YZ -0.00004 -0.00119 0.00185 -0.00433 -0.00683 103 13 H 1S 0.00001 0.05304 -0.06277 -0.06265 -0.09425 104 2S 0.00072 0.00546 -0.01296 -0.01559 -0.03865 105 14 H 1S -0.00019 0.05601 -0.05493 -0.05399 -0.10012 106 2S -0.00047 0.00687 -0.01270 -0.01243 -0.03912 11 12 13 14 15 O O O O O Eigenvalues -- -0.57737 -0.53493 -0.46315 -0.44114 -0.42059 1 1 C 1S -0.10837 0.03354 0.00187 0.03335 0.00602 2 2S 0.22245 -0.06560 -0.00419 -0.07060 -0.00719 3 2PX 0.01178 -0.06020 0.02533 0.08108 -0.01647 4 2PY 0.00486 -0.03407 -0.15017 -0.02908 0.02734 5 2PZ 0.06737 -0.14629 -0.18572 -0.01714 -0.16273 6 3S 0.23353 -0.09657 0.00693 -0.09679 -0.04375 7 3PX -0.00303 -0.02341 0.00743 0.02729 -0.02353 8 3PY 0.00024 0.00554 -0.06724 -0.01372 0.02686 9 3PZ 0.02992 -0.04482 -0.06358 -0.00269 -0.07004 10 4XX -0.01040 0.00584 -0.00399 0.00611 0.01080 11 4YY -0.00979 0.00442 0.01030 0.00480 -0.00421 12 4ZZ 0.00605 -0.00611 -0.01153 -0.00659 -0.00720 13 4XY -0.00183 0.00391 -0.00393 -0.00237 0.00269 14 4XZ -0.00068 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-0.00421 0.04213 0.00621 70 2S 0.12787 -0.03215 0.03345 -0.01472 -0.00178 71 2PX -0.02047 -0.10648 0.07721 0.09400 0.09370 72 2PY 0.09142 0.05866 0.27939 0.01517 0.25565 73 2PZ -0.03344 -0.08588 -0.00898 0.06651 0.00650 74 3S -0.06106 1.16872 -0.07044 -0.64164 -0.10196 75 3PX 0.08831 -0.17953 0.29456 0.28470 0.27213 76 3PY 0.02328 0.04610 0.99773 0.02877 0.73840 77 3PZ -0.02176 -0.18463 -0.09982 0.28640 0.02933 78 4XX -0.02528 -0.44254 -0.29661 0.04621 -0.25942 79 4YY 0.13598 0.52915 0.31340 -0.17429 0.23784 80 4ZZ -0.18018 -0.15154 -0.02980 0.18499 0.02944 81 4XY 0.08633 0.33240 -0.52518 -0.20025 -0.46600 82 4XZ -0.12038 0.07340 -0.05296 -0.24816 -0.13127 83 4YZ -0.36038 -0.06891 -0.38129 0.04023 -0.33234 84 10 H 1S 0.01747 0.18791 0.01188 -0.10325 -0.01154 85 2S -0.03121 -0.20634 0.04699 -0.11555 -0.01562 86 11 H 1S 0.11781 0.01458 0.03012 -0.05760 -0.00406 87 2S -0.03451 -0.05200 0.03547 -0.04297 -0.00714 88 12 C 1S 0.03333 0.04006 0.02921 0.03502 0.00462 89 2S -0.31309 0.04870 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62 2S -0.31907 0.17007 0.07334 -0.33490 0.03887 63 6 H 1S 0.08986 -0.04953 0.04245 0.02546 0.05316 64 2S -0.20400 0.21389 -0.32129 0.26888 0.17405 65 7 H 1S 0.10528 -0.00390 -0.05072 0.02901 -0.00243 66 2S -0.23960 -0.04974 0.34688 0.30778 -0.06178 67 8 H 1S 0.06252 0.06754 -0.04895 0.02713 0.05831 68 2S -0.14346 -0.32278 0.22974 -0.07341 0.34113 69 9 C 1S -0.09357 -0.28432 -0.12270 -0.09985 -0.37009 70 2S 0.69915 1.50805 0.66932 0.19017 1.87575 71 2PX -0.03683 -0.00702 0.02819 0.05078 0.10411 72 2PY 0.00439 -0.03507 0.08419 -0.01346 -0.02178 73 2PZ -0.00519 -0.01010 -0.00112 -0.02401 0.05670 74 3S -0.03733 1.24395 0.51681 0.95223 3.10847 75 3PX 0.18644 0.06606 -0.04358 -0.44160 -0.40746 76 3PY -0.02437 0.09512 -0.24202 0.13738 0.00934 77 3PZ -0.03669 0.01662 -0.00612 0.09362 -0.13486 78 4XX -0.40465 -1.01751 -0.50190 -0.25999 -1.42378 79 4YY -0.33399 -0.96213 -0.38426 -0.27330 -1.55831 80 4ZZ -0.37111 -1.08867 -0.46759 -0.29889 -1.34659 81 4XY 0.03191 0.06275 -0.07056 -0.00796 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0.04601 0.03766 102 4YZ -0.02898 -0.05639 -0.00526 -0.02853 -0.10184 103 13 H 1S 0.05957 0.03533 0.09068 0.02739 -0.00932 104 2S -0.18938 -0.14908 -0.26199 -0.14294 0.18748 105 14 H 1S 0.07330 0.03759 0.10249 0.05047 -0.01680 106 2S -0.09582 -0.07809 -0.40414 -0.07226 0.09030 106 V Eigenvalues -- 4.52999 1 1 C 1S 0.23690 2 2S -1.11507 3 2PX 0.04605 4 2PY -0.10322 5 2PZ -0.00664 6 3S -2.29560 7 3PX -0.37836 8 3PY 0.52637 9 3PZ -0.02096 10 4XX 1.05398 11 4YY 0.84724 12 4ZZ 0.82056 13 4XY -0.03816 14 4XZ -0.06169 15 4YZ -0.00692 16 2 C 1S 0.01304 17 2S 0.00625 18 2PX 0.00215 19 2PY -0.02000 20 2PZ -0.00025 21 3S -0.21793 22 3PX -0.00797 23 3PY 0.28460 24 3PZ -0.04737 25 4XX -0.03192 26 4YY 0.07754 27 4ZZ 0.04419 28 4XY -0.06561 29 4XZ -0.02765 30 4YZ -0.08936 31 3 C 1S -0.23497 32 2S 0.94300 33 2PX -0.07890 34 2PY -0.06084 35 2PZ -0.00571 36 3S 2.28355 37 3PX 0.53424 38 3PY 0.36716 39 3PZ 0.03789 40 4XX -0.88861 41 4YY -0.83946 42 4ZZ -0.79407 43 4XY 0.09077 44 4XZ 0.01034 45 4YZ -0.01272 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0.00000 -0.00020 -0.00022 0.00196 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00133 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00949 0.00083 0.00046 -0.00082 0.00324 104 2S 0.00784 0.00141 0.00145 -0.00196 0.00059 105 14 H 1S 0.06152 -0.00106 -0.00111 0.00822 0.00000 106 2S 0.05588 -0.00248 -0.00226 0.00662 0.00000 101 102 103 104 105 101 4XZ 0.00066 102 4YZ 0.00000 0.00060 103 13 H 1S 0.00133 0.00110 0.21678 104 2S 0.00028 0.00021 0.10766 0.14646 105 14 H 1S 0.00020 0.00000 -0.00052 -0.00767 0.21770 106 2S 0.00004 0.00000 -0.00715 -0.01924 0.10441 106 106 2S 0.13652 Gross orbital populations: 1 1 1 C 1S 1.99221 2 2S 0.69903 3 2PX 0.68383 4 2PY 0.63098 5 2PZ 0.62507 6 3S 0.62806 7 3PX 0.19696 8 3PY 0.38123 9 3PZ 0.27922 10 4XX -0.00414 11 4YY -0.01756 12 4ZZ 0.01089 13 4XY 0.00859 14 4XZ 0.00527 15 4YZ 0.00227 16 2 C 1S 1.99221 17 2S 0.71342 18 2PX 0.73624 19 2PY 0.65821 20 2PZ 0.51273 21 3S 0.65502 22 3PX 0.25396 23 3PY 0.24486 24 3PZ 0.38081 25 4XX 0.00431 26 4YY 0.00144 27 4ZZ -0.02042 28 4XY 0.01071 29 4XZ 0.00457 30 4YZ 0.00502 31 3 C 1S 1.99220 32 2S 0.69727 33 2PX 0.71200 34 2PY 0.58916 35 2PZ 0.63498 36 3S 0.64395 37 3PX 0.30455 38 3PY 0.31985 39 3PZ 0.27306 40 4XX -0.00954 41 4YY -0.00786 42 4ZZ 0.01010 43 4XY 0.00494 44 4XZ 0.00338 45 4YZ 0.00476 46 4 C 1S 1.99221 47 2S 0.69412 48 2PX 0.69106 49 2PY 0.58582 50 2PZ 0.68082 51 3S 0.63651 52 3PX 0.19537 53 3PY 0.40350 54 3PZ 0.27447 55 4XX -0.00167 56 4YY -0.01604 57 4ZZ 0.00736 58 4XY 0.00835 59 4XZ 0.00400 60 4YZ 0.00187 61 5 H 1S 0.52592 62 2S 0.33490 63 6 H 1S 0.50382 64 2S 0.32725 65 7 H 1S 0.51093 66 2S 0.32988 67 8 H 1S 0.52516 68 2S 0.36529 69 9 C 1S 1.99221 70 2S 0.69404 71 2PX 0.72543 72 2PY 0.64647 73 2PZ 0.73870 74 3S 0.58175 75 3PX 0.31053 76 3PY 0.26373 77 3PZ 0.31281 78 4XX 0.00470 79 4YY -0.00347 80 4ZZ 0.00921 81 4XY 0.00887 82 4XZ 0.00395 83 4YZ 0.00512 84 10 H 1S 0.53826 85 2S 0.30681 86 11 H 1S 0.53993 87 2S 0.31777 88 12 C 1S 1.99221 89 2S 0.69283 90 2PX 0.71235 91 2PY 0.68045 92 2PZ 0.73758 93 3S 0.57802 94 3PX 0.28244 95 3PY 0.26230 96 3PZ 0.32980 97 4XX -0.00182 98 4YY -0.00245 99 4ZZ 0.00984 100 4XY 0.01058 101 4XZ 0.00531 102 4YZ 0.00502 103 13 H 1S 0.53554 104 2S 0.30760 105 14 H 1S 0.53791 106 2S 0.29896 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.179697 0.484762 -0.072012 -0.062586 -0.060734 0.367279 2 C 0.484762 5.182207 0.373252 -0.055662 0.333586 -0.040527 3 C -0.072012 0.373252 5.190096 0.501578 -0.046848 -0.003981 4 C -0.062586 -0.055662 0.501578 5.154755 0.005936 -0.000123 5 H -0.060734 0.333586 -0.046848 0.005936 0.629550 -0.003854 6 H 0.367279 -0.040527 -0.003981 -0.000123 -0.003854 0.558716 7 H -0.016604 -0.053996 0.364265 -0.052554 -0.001476 -0.001027 8 H -0.003872 -0.005354 -0.054718 0.361711 0.000075 0.000048 9 C -0.050554 -0.007973 -0.051710 0.434034 -0.000146 0.004173 10 H 0.005601 -0.000264 0.007131 -0.032463 0.000032 -0.000551 11 H -0.011829 -0.000809 -0.002170 -0.040345 0.000005 0.004461 12 C 0.427462 -0.054835 -0.033000 -0.057300 0.004892 -0.053325 13 H -0.029359 0.005314 0.001463 0.005567 -0.000204 -0.005173 14 H -0.035348 -0.006603 -0.000550 -0.004804 0.000006 0.004951 7 8 9 10 11 12 1 C -0.016604 -0.003872 -0.050554 0.005601 -0.011829 0.427462 2 C -0.053996 -0.005354 -0.007973 -0.000264 -0.000809 -0.054835 3 C 0.364265 -0.054718 -0.051710 0.007131 -0.002170 -0.033000 4 C -0.052554 0.361711 0.434034 -0.032463 -0.040345 -0.057300 5 H -0.001476 0.000075 -0.000146 0.000032 0.000005 0.004892 6 H -0.001027 0.000048 0.004173 -0.000551 0.004461 -0.053325 7 H 0.592740 0.005906 -0.000892 -0.000455 0.005886 -0.001106 8 H 0.005906 0.643797 -0.056400 -0.005948 0.006870 -0.006523 9 C -0.000892 -0.056400 5.040501 0.363035 0.370863 0.306560 10 H -0.000455 -0.005948 0.363035 0.592774 -0.033322 -0.041038 11 H 0.005886 0.006870 0.370863 -0.033322 0.607023 -0.050697 12 C -0.001106 -0.006523 0.306560 -0.041038 -0.050697 5.120893 13 H 0.000072 -0.000017 -0.024122 -0.002894 -0.004817 0.353344 14 H 0.000056 0.004870 -0.033310 -0.006567 0.006588 0.379124 13 14 1 C -0.029359 -0.035348 2 C 0.005314 -0.006603 3 C 0.001463 -0.000550 4 C 0.005567 -0.004804 5 H -0.000204 0.000006 6 H -0.005173 0.004951 7 H 0.000072 0.000056 8 H -0.000017 0.004870 9 C -0.024122 -0.033310 10 H -0.002894 -0.006567 11 H -0.004817 0.006588 12 C 0.353344 0.379124 13 H 0.578560 -0.034589 14 H -0.034589 0.563049 Mulliken charges: 1 1 C -0.121903 2 C -0.153099 3 C -0.172797 4 C -0.157745 5 H 0.139180 6 H 0.168932 7 H 0.159186 8 H 0.109555 9 C -0.294060 10 H 0.154928 11 H 0.142293 12 C -0.294452 13 H 0.156855 14 H 0.163126 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047029 2 C -0.013919 3 C -0.013610 4 C -0.048189 9 C 0.003161 12 C 0.025529 Electronic spatial extent (au): = 496.2474 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5915 Y= 1.3406 Z= 0.9179 Tot= 1.7290 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5174 YY= -42.9100 ZZ= -35.4263 XY= 0.0336 XZ= -1.2334 YZ= 0.7620 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7671 YY= -4.6254 ZZ= 2.8583 XY= 0.0336 XZ= -1.2334 YZ= 0.7620 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.3905 YYY= 6.1762 ZZZ= 3.2708 XYY= 3.6824 XXY= 3.5753 XXZ= 1.0671 XZZ= 1.1040 YZZ= 0.5589 YYZ= 1.6508 XYZ= 0.5248 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -314.4500 YYYY= -325.3793 ZZZZ= -81.4064 XXXY= -5.3760 XXXZ= -3.9836 YYYX= 3.8875 YYYZ= 2.7085 ZZZX= -3.9789 ZZZY= 0.9817 XXYY= -105.3505 XXZZ= -68.3406 YYZZ= -61.1495 XXYZ= 1.0521 YYXZ= -1.3497 ZZXY= 0.9630 N-N= 2.167898079259D+02 E-N=-9.723152929827D+02 KE= 2.306006177107D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.244522 15.889797 2 O -10.222722 15.889379 3 O -10.216865 15.889991 4 O -10.194796 15.883767 5 O -10.188425 15.882603 6 O -10.181037 15.888664 7 O -0.837911 1.320746 8 O -0.746976 1.450415 9 O -0.721745 1.477135 10 O -0.600722 1.397965 11 O -0.577371 1.411917 12 O -0.534927 1.058331 13 O -0.463147 1.001008 14 O -0.441138 1.060128 15 O -0.420587 1.126111 16 O -0.402805 1.176750 17 O -0.382696 1.354118 18 O -0.354892 1.189163 19 O -0.347613 1.231012 20 O -0.326606 1.205835 21 O -0.234234 1.272950 22 O -0.181123 1.242523 23 V -0.114848 1.333111 24 V -0.076766 1.444528 25 V 0.098075 0.922865 26 V 0.117407 0.926497 27 V 0.143538 0.987780 28 V 0.147737 0.994375 29 V 0.167965 1.076564 30 V 0.177715 1.107272 31 V 0.181650 1.102245 32 V 0.183160 1.090229 33 V 0.221222 1.538045 34 V 0.236612 1.555850 35 V 0.265502 1.576292 36 V 0.284342 1.616960 37 V 0.304594 1.560191 38 V 0.312401 1.800174 39 V 0.516082 1.615024 40 V 0.538604 1.776051 41 V 0.548827 1.941356 42 V 0.550721 2.067078 43 V 0.568089 1.840554 44 V 0.574231 1.905606 45 V 0.574636 2.067468 46 V 0.586579 2.085265 47 V 0.606329 2.035128 48 V 0.617261 2.378512 49 V 0.627670 2.181803 50 V 0.673199 2.667851 51 V 0.723789 2.424738 52 V 0.754021 2.339666 53 V 0.754792 2.584166 54 V 0.777785 2.441010 55 V 0.805621 2.530321 56 V 0.839542 2.515353 57 V 0.847232 2.462330 58 V 0.888614 2.572668 59 V 0.891564 2.518484 60 V 0.907948 2.392462 61 V 0.933162 2.384685 62 V 0.939811 2.401522 63 V 0.962132 2.538476 64 V 0.979635 2.637792 65 V 1.060535 2.141511 66 V 1.191110 2.206735 67 V 1.314259 2.326397 68 V 1.365972 2.540329 69 V 1.387023 2.509763 70 V 1.396473 2.486249 71 V 1.411144 2.484600 72 V 1.575937 2.693459 73 V 1.588927 2.666366 74 V 1.683623 2.896937 75 V 1.721195 2.847131 76 V 1.743890 3.059851 77 V 1.872955 3.068174 78 V 1.881365 3.070629 79 V 1.911535 3.381223 80 V 1.913564 3.389000 81 V 1.934035 3.198595 82 V 1.980445 3.264425 83 V 1.994443 3.353647 84 V 2.033556 3.434489 85 V 2.093048 3.396688 86 V 2.101198 3.439672 87 V 2.146137 3.442556 88 V 2.209216 3.571916 89 V 2.311087 3.618638 90 V 2.337584 3.677576 91 V 2.346177 3.662358 92 V 2.359149 3.697102 93 V 2.383195 3.848158 94 V 2.413938 3.795417 95 V 2.607650 4.181115 96 V 2.619358 4.195497 97 V 2.660362 4.092160 98 V 2.699901 4.299061 99 V 2.712011 4.319225 100 V 2.785579 4.404431 101 V 4.053902 10.078730 102 V 4.189669 10.293659 103 V 4.217844 10.353760 104 V 4.441003 10.225592 105 V 4.507919 10.408670 106 V 4.529990 10.570892 Total kinetic energy from orbitals= 2.306006177107D+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 -0.032704936 0.080048712 0.014863907 2 6 0.035579057 -0.059302827 0.063853673 3 6 -0.096912112 -0.031026877 -0.013016046 4 6 0.063158534 -0.002977824 -0.049772680 5 1 -0.012465980 0.001997096 -0.003497664 6 1 0.021114457 -0.008042914 -0.035769352 7 1 0.016235006 0.017743140 -0.016402259 8 1 0.003303807 -0.005481549 0.012193909 9 6 -0.007224759 0.048250936 0.045100410 10 1 -0.020106869 -0.005989086 0.001767110 11 1 0.000744022 -0.013688547 0.016891185 12 6 0.048753711 -0.008613549 -0.022476210 13 1 -0.011130915 -0.016364500 0.000974309 14 1 -0.008343021 0.003447789 -0.014710290 ------------------------------------------------------------------- Cartesian Forces: Max 0.096912112 RMS 0.032926312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062268235 RMS 0.016719068 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 --- 0.00799 0.00815 0.00981 0.02391 0.02625 Eigenvalues --- 0.03703 0.04197 0.04671 0.05107 0.05697 Eigenvalues --- 0.06352 0.07488 0.08420 0.08689 0.09113 Eigenvalues --- 0.09121 0.11834 0.11935 0.12493 0.16667 Eigenvalues --- 0.16872 0.22930 0.29540 0.29575 0.29744 Eigenvalues --- 0.30833 0.30841 0.30842 0.31380 0.31385 Eigenvalues --- 0.31386 0.31476 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 RFO step: Lambda=-8.21234322D-02 EMin= 7.98654242D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.761 Iteration 1 RMS(Cart)= 0.06458124 RMS(Int)= 0.00561656 Iteration 2 RMS(Cart)= 0.00653478 RMS(Int)= 0.00147722 Iteration 3 RMS(Cart)= 0.00004968 RMS(Int)= 0.00147629 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00147629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86327 -0.06227 0.00000 -0.11857 -0.11887 2.74441 R2 2.11983 -0.01798 0.00000 -0.03455 -0.03455 2.08528 R3 2.86314 -0.00957 0.00000 -0.01390 -0.01397 2.84916 R4 2.86376 -0.02943 0.00000 -0.05757 -0.05703 2.80673 R5 2.11814 -0.01270 0.00000 -0.02434 -0.02434 2.09380 R6 2.86317 -0.05958 0.00000 -0.12081 -0.12078 2.74240 R7 2.11982 -0.01559 0.00000 -0.02995 -0.02995 2.08987 R8 2.11992 -0.01362 0.00000 -0.02617 -0.02617 2.09376 R9 2.86307 -0.00813 0.00000 -0.01858 -0.01814 2.84493 R10 2.02201 0.01966 0.00000 0.03291 0.03291 2.05492 R11 2.02201 0.02082 0.00000 0.03485 0.03485 2.05686 R12 2.86291 0.04537 0.00000 0.08854 0.08793 2.95084 R13 2.02201 0.01914 0.00000 0.03204 0.03204 2.05405 R14 2.02201 0.01670 0.00000 0.02796 0.02796 2.04997 A1 1.90923 -0.00347 0.00000 -0.01106 -0.01399 1.89524 A2 1.94364 0.00410 0.00000 0.03898 0.03513 1.97877 A3 1.90933 0.01349 0.00000 0.06981 0.07010 1.97943 A4 1.94153 0.01441 0.00000 0.04079 0.03576 1.97729 A5 1.91271 0.00541 0.00000 0.05197 0.04768 1.96039 A6 1.91264 0.01144 0.00000 0.07008 0.06510 1.97773 A7 1.94195 0.01282 0.00000 0.03809 0.03646 1.97841 A8 1.90958 -0.00540 0.00000 -0.00941 -0.01146 1.89812 A9 1.90980 0.01122 0.00000 0.06510 0.06353 1.97333 A10 1.90917 0.00153 0.00000 0.02224 0.02181 1.93097 A11 1.94385 0.00906 0.00000 0.02183 0.02026 1.96411 A12 1.90924 0.00067 0.00000 0.00595 0.00605 1.91529 A13 1.90281 0.01328 0.00000 0.03063 0.02884 1.93165 A14 1.90251 0.01366 0.00000 0.05425 0.05526 1.95777 A15 1.94248 -0.03451 0.00000 -0.10233 -0.10330 1.83919 A16 1.91063 -0.00724 0.00000 -0.01579 -0.01700 1.89364 A17 1.90246 0.00410 0.00000 -0.00278 -0.00233 1.90014 A18 1.90277 0.01082 0.00000 0.03648 0.03800 1.94077 A19 1.94271 -0.00011 0.00000 0.01542 0.01378 1.95649 A20 1.90549 0.00223 0.00000 0.00616 0.00621 1.91170 A21 1.89973 0.00190 0.00000 0.00529 0.00591 1.90564 A22 1.89967 0.00225 0.00000 0.01525 0.01594 1.91561 A23 1.90543 -0.00447 0.00000 -0.03221 -0.03226 1.87317 A24 1.91063 -0.00186 0.00000 -0.01035 -0.01049 1.90014 D1 -1.14823 -0.03910 0.00000 -0.25253 -0.25195 -1.40018 D2 0.96952 -0.01168 0.00000 -0.10293 -0.10107 0.86845 D3 0.96442 -0.02187 0.00000 -0.14724 -0.14770 0.81672 D4 3.08217 0.00555 0.00000 0.00236 0.00318 3.08535 D5 -0.96330 0.00433 0.00000 0.05316 0.05341 -0.90989 D6 -3.06082 0.00014 0.00000 0.02046 0.02019 -3.04063 D7 1.13762 -0.00005 0.00000 0.02624 0.02573 1.16336 D8 1.14929 0.01164 0.00000 0.11116 0.11277 1.26207 D9 -0.94823 0.00745 0.00000 0.07846 0.07956 -0.86867 D10 -3.03297 0.00726 0.00000 0.08424 0.08510 -2.94787 D11 -0.96406 0.01217 0.00000 0.09431 0.09737 -0.86669 D12 1.14832 0.03090 0.00000 0.19414 0.19586 1.34418 D13 -3.08185 -0.01173 0.00000 -0.04471 -0.04469 -3.12654 D14 -0.96948 0.00700 0.00000 0.05513 0.05380 -0.91567 D15 -1.14854 0.00362 0.00000 0.01209 0.01337 -1.13517 D16 0.96409 0.01134 0.00000 0.04852 0.05030 1.01438 D17 3.02240 -0.00537 0.00000 -0.04409 -0.04497 2.97742 D18 -1.14816 0.00235 0.00000 -0.00765 -0.00805 -1.15621 D19 -3.06170 -0.00265 0.00000 -0.03057 -0.02949 -3.09119 D20 1.13668 -0.00978 0.00000 -0.06155 -0.06229 1.07439 D21 -0.96260 -0.01051 0.00000 -0.07818 -0.07720 -1.03979 D22 -0.94911 0.00557 0.00000 0.01539 0.01622 -0.93289 D23 -3.03392 -0.00156 0.00000 -0.01559 -0.01658 -3.05050 D24 1.14999 -0.00229 0.00000 -0.03221 -0.03149 1.11850 D25 0.96137 0.00057 0.00000 0.02118 0.02025 0.98162 D26 3.06232 0.00474 0.00000 0.04840 0.04780 3.11012 D27 -1.13619 0.00119 0.00000 0.02594 0.02550 -1.11069 D28 3.06067 -0.00187 0.00000 -0.00668 -0.00649 3.05419 D29 -1.12156 0.00230 0.00000 0.02054 0.02106 -1.10049 D30 0.96312 -0.00125 0.00000 -0.00191 -0.00123 0.96188 D31 -1.13776 -0.00184 0.00000 -0.00592 -0.00586 -1.14362 D32 0.96320 0.00233 0.00000 0.02130 0.02169 0.98488 D33 3.04787 -0.00121 0.00000 -0.00116 -0.00061 3.04726 Item Value Threshold Converged? Maximum Force 0.062268 0.000450 NO RMS Force 0.016719 0.000300 NO Maximum Displacement 0.262721 0.001800 NO RMS Displacement 0.069086 0.001200 NO Predicted change in Energy=-5.059422D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.781422 -1.672966 -0.185428 2 6 0 -3.213194 -0.339674 -0.092897 3 6 0 -3.828940 0.488265 0.975450 4 6 0 -5.279565 0.494202 0.934572 5 1 0 -2.106082 -0.355969 -0.051857 6 1 0 -3.327931 -2.303783 0.598214 7 1 0 -3.424387 0.165746 1.952873 8 1 0 -5.642083 0.979075 0.006632 9 6 0 -5.865643 -0.887818 1.048468 10 1 0 -6.949200 -0.853534 0.963614 11 1 0 -5.608083 -1.366794 1.991311 12 6 0 -5.288959 -1.683457 -0.165091 13 1 0 -5.644844 -2.710025 -0.133922 14 1 0 -5.660952 -1.210413 -1.067661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452278 0.000000 3 C 2.453735 1.485258 0.000000 4 C 2.862770 2.453758 1.451213 0.000000 5 H 2.135201 1.107992 2.176311 3.430280 0.000000 6 H 1.103485 2.085312 2.861617 3.427934 2.389453 7 H 2.842651 2.117835 1.105910 2.141613 2.455414 8 H 3.245345 2.765593 2.113526 1.107969 3.780087 9 C 2.546161 2.939160 2.459084 1.505470 3.953211 10 H 3.467936 3.916377 3.396555 2.145907 4.973383 11 H 2.858080 3.336823 2.763796 2.165162 4.178554 12 C 1.507711 2.473816 2.854622 2.439579 3.450471 13 H 2.133187 3.396052 3.841520 3.397379 4.251017 14 H 2.127186 2.774864 3.227396 2.657087 3.794605 6 7 8 9 10 6 H 0.000000 7 H 2.818329 0.000000 8 H 4.059855 3.060643 0.000000 9 C 2.940692 2.808501 2.149579 0.000000 10 H 3.917949 3.800246 2.445981 1.087415 0.000000 11 H 2.831565 2.668087 3.072980 1.088442 1.765840 12 C 2.193871 3.373715 2.691330 1.561516 2.172360 13 H 2.463563 4.189893 3.691778 2.183401 2.520415 14 H 3.068156 4.002457 2.438918 2.150342 2.431672 11 12 13 14 11 H 0.000000 12 C 2.202767 0.000000 13 H 2.514405 1.086954 0.000000 14 H 3.063423 1.084796 1.766625 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 -0.590083 1.304500 0.093283 2 6 0 -1.468951 0.211066 -0.282354 3 6 0 -0.959470 -1.120954 0.132549 4 6 0 0.422451 -1.351684 -0.245708 5 1 0 -2.519323 0.392496 0.020049 6 1 0 -0.760948 1.543654 1.156904 7 1 0 -1.139101 -1.248559 1.216286 8 1 0 0.525900 -1.380311 -1.348466 9 6 0 1.357219 -0.319319 0.326018 10 1 0 2.374816 -0.491009 -0.016748 11 1 0 1.354597 -0.320722 1.414456 12 6 0 0.858342 1.048626 -0.238057 13 1 0 1.469863 1.854767 0.158990 14 1 0 0.977149 1.016276 -1.315842 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2895307 4.7760358 2.8600721 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6177447291 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 4.48D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\cyclohexadiene_631G_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997919 -0.003645 0.000281 -0.064380 Ang= -7.39 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 5 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.224225270 A.U. after 16 cycles NFock= 16 Conv=0.69D-08 -V/T= 2.0107 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 -0.028074971 0.062830232 0.015674593 2 6 0.032298351 -0.038366794 0.039104717 3 6 -0.066102210 -0.017426761 -0.011065590 4 6 0.039153552 -0.004814681 -0.030658035 5 1 -0.006255108 0.001215451 0.000447430 6 1 0.015799428 -0.012583792 -0.029701810 7 1 0.012904432 0.009957017 -0.008282526 8 1 0.000611255 -0.003655841 0.005256569 9 6 -0.010968031 0.032783945 0.030551710 10 1 -0.007343165 -0.005552205 0.000910284 11 1 0.001933211 -0.006282729 0.003431309 12 6 0.027276389 -0.011965715 -0.011466104 13 1 -0.006958233 -0.005254252 0.000931914 14 1 -0.004274899 -0.000883876 -0.005134461 ------------------------------------------------------------------- Cartesian Forces: Max 0.066102210 RMS 0.022590703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036114049 RMS 0.010309823 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.27D-02 DEPred=-5.06D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.35D-01 DXNew= 5.0454D-01 1.6045D+00 Trust test= 1.04D+00 RLast= 5.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00753 0.00857 0.00959 0.02091 0.02331 Eigenvalues --- 0.03319 0.03939 0.04339 0.05254 0.05760 Eigenvalues --- 0.06576 0.07365 0.07907 0.08716 0.08972 Eigenvalues --- 0.09235 0.12027 0.12498 0.12679 0.16263 Eigenvalues --- 0.16639 0.22961 0.24741 0.29583 0.29642 Eigenvalues --- 0.30246 0.30833 0.30857 0.31379 0.31385 Eigenvalues --- 0.31467 0.31669 0.37218 0.37230 0.37230 Eigenvalues --- 0.38182 RFO step: Lambda=-2.30990103D-02 EMin= 7.53269770D-03 Quartic linear search produced a step of 1.63914. Iteration 1 RMS(Cart)= 0.10189269 RMS(Int)= 0.07859326 Iteration 2 RMS(Cart)= 0.06005257 RMS(Int)= 0.01937001 Iteration 3 RMS(Cart)= 0.01784613 RMS(Int)= 0.00896133 Iteration 4 RMS(Cart)= 0.00052869 RMS(Int)= 0.00893952 Iteration 5 RMS(Cart)= 0.00000542 RMS(Int)= 0.00893952 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.00893952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74441 -0.03611 -0.19484 0.04255 -0.15309 2.59132 R2 2.08528 -0.00741 -0.05663 0.03181 -0.02482 2.06046 R3 2.84916 -0.00476 -0.02291 0.01400 -0.00769 2.84147 R4 2.80673 -0.01550 -0.09347 0.02814 -0.06447 2.74226 R5 2.09380 -0.00625 -0.03989 0.01514 -0.02476 2.06904 R6 2.74240 -0.03434 -0.19797 0.03368 -0.16671 2.57569 R7 2.08987 -0.00550 -0.04910 0.03412 -0.01498 2.07489 R8 2.09376 -0.00620 -0.04289 0.01986 -0.02303 2.07073 R9 2.84493 -0.00563 -0.02974 -0.00861 -0.03461 2.81031 R10 2.05492 0.00707 0.05394 -0.03566 0.01828 2.07320 R11 2.05686 0.00619 0.05713 -0.04562 0.01151 2.06837 R12 2.95084 0.02354 0.14413 -0.04581 0.09569 3.04653 R13 2.05405 0.00727 0.05251 -0.03239 0.02013 2.07417 R14 2.04997 0.00535 0.04583 -0.03427 0.01156 2.06153 A1 1.89524 -0.00115 -0.02293 0.07047 0.01870 1.91394 A2 1.97877 0.00547 0.05758 0.07570 0.10137 2.08014 A3 1.97943 0.00754 0.11490 0.01120 0.11443 2.09386 A4 1.97729 0.00329 0.05862 -0.03321 -0.00819 1.96909 A5 1.96039 0.00567 0.07816 0.03812 0.10123 2.06162 A6 1.97773 0.00830 0.10670 0.01959 0.10601 2.08374 A7 1.97841 0.00973 0.05976 0.02207 0.06710 2.04552 A8 1.89812 -0.00470 -0.01879 -0.01886 -0.04550 1.85261 A9 1.97333 0.00668 0.10414 -0.00536 0.09545 2.06878 A10 1.93097 0.00216 0.03575 0.02944 0.06403 1.99501 A11 1.96411 0.00503 0.03321 -0.01193 0.01439 1.97850 A12 1.91529 -0.00014 0.00992 -0.01947 -0.01108 1.90422 A13 1.93165 0.00900 0.04727 0.03247 0.06879 2.00044 A14 1.95777 0.00859 0.09058 -0.01267 0.08183 2.03960 A15 1.83919 -0.02123 -0.16932 -0.00296 -0.18290 1.65628 A16 1.89364 -0.00369 -0.02786 0.03568 -0.00028 1.89335 A17 1.90014 0.00148 -0.00381 -0.02153 -0.01717 1.88297 A18 1.94077 0.00572 0.06229 -0.03290 0.03676 1.97753 A19 1.95649 0.00005 0.02259 0.02072 0.03295 1.98944 A20 1.91170 0.00211 0.01017 0.02103 0.02868 1.94037 A21 1.90564 0.00171 0.00968 -0.00498 0.00983 1.91547 A22 1.91561 0.00190 0.02612 0.00868 0.03984 1.95545 A23 1.87317 -0.00447 -0.05288 -0.03777 -0.09318 1.77999 A24 1.90014 -0.00147 -0.01720 -0.00976 -0.02738 1.87277 D1 -1.40018 -0.03070 -0.41298 -0.27972 -0.68311 -2.08330 D2 0.86845 -0.01091 -0.16567 -0.24733 -0.40438 0.46407 D3 0.81672 -0.01757 -0.24210 -0.15234 -0.38996 0.42676 D4 3.08535 0.00222 0.00522 -0.11995 -0.11122 2.97413 D5 -0.90989 0.00396 0.08754 0.10809 0.20117 -0.70872 D6 -3.04063 0.00003 0.03310 0.06834 0.10150 -2.93913 D7 1.16336 -0.00046 0.04218 0.07067 0.11160 1.27496 D8 1.26207 0.01307 0.18485 0.27562 0.47400 1.73607 D9 -0.86867 0.00914 0.13041 0.23587 0.37433 -0.49434 D10 -2.94787 0.00865 0.13949 0.23820 0.38443 -2.56345 D11 -0.86669 0.01121 0.15961 0.08221 0.25215 -0.61454 D12 1.34418 0.02356 0.32104 0.07666 0.39858 1.74275 D13 -3.12654 -0.00742 -0.07325 0.04049 -0.02709 3.12956 D14 -0.91567 0.00493 0.08819 0.03493 0.11934 -0.79633 D15 -1.13517 0.00449 0.02192 0.06012 0.08408 -1.05108 D16 1.01438 0.00954 0.08245 0.04803 0.13173 1.14611 D17 2.97742 -0.00246 -0.07372 0.07219 -0.00453 2.97289 D18 -1.15621 0.00258 -0.01319 0.06010 0.04312 -1.11310 D19 -3.09119 -0.00146 -0.04834 -0.04230 -0.08158 3.11042 D20 1.07439 -0.00901 -0.10210 -0.10222 -0.20722 0.86718 D21 -1.03979 -0.00723 -0.12654 -0.05300 -0.17418 -1.21397 D22 -0.93289 0.00479 0.02659 -0.02702 0.00487 -0.92803 D23 -3.05050 -0.00276 -0.02718 -0.08695 -0.12077 3.11191 D24 1.11850 -0.00098 -0.05161 -0.03772 -0.08773 1.03076 D25 0.98162 -0.00078 0.03319 -0.02896 0.00285 0.98447 D26 3.11012 0.00327 0.07835 0.01795 0.09699 -3.07607 D27 -1.11069 -0.00002 0.04180 -0.01067 0.03220 -1.07849 D28 3.05419 -0.00100 -0.01063 -0.00338 -0.01307 3.04111 D29 -1.10049 0.00305 0.03452 0.04353 0.08107 -1.01942 D30 0.96188 -0.00024 -0.00202 0.01491 0.01627 0.97816 D31 -1.14362 -0.00111 -0.00961 0.00679 -0.00210 -1.14572 D32 0.98488 0.00294 0.03555 0.05370 0.09205 1.07693 D33 3.04726 -0.00035 -0.00100 0.02508 0.02725 3.07451 Item Value Threshold Converged? Maximum Force 0.036114 0.000450 NO RMS Force 0.010310 0.000300 NO Maximum Displacement 0.859851 0.001800 NO RMS Displacement 0.169074 0.001200 NO Predicted change in Energy=-6.750282D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.787205 -1.583413 -0.208330 2 6 0 -3.143519 -0.406396 0.075699 3 6 0 -3.912424 0.458550 0.951180 4 6 0 -5.266871 0.453931 0.798839 5 1 0 -2.051956 -0.422321 0.159497 6 1 0 -3.187628 -2.423532 0.143200 7 1 0 -3.497461 0.320355 1.958293 8 1 0 -5.609955 0.761153 -0.195468 9 6 0 -5.895309 -0.847371 1.149986 10 1 0 -6.988907 -0.864627 1.064251 11 1 0 -5.615724 -1.287916 2.112146 12 6 0 -5.286897 -1.639909 -0.115224 13 1 0 -5.648550 -2.674997 -0.165554 14 1 0 -5.728878 -1.100651 -0.954237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371267 0.000000 3 C 2.351543 1.451141 0.000000 4 C 2.711931 2.402440 1.362995 0.000000 5 H 2.120029 1.094891 2.205456 3.392972 0.000000 6 H 1.090351 2.018747 3.079700 3.610111 2.301056 7 H 2.898713 2.048805 1.097984 2.119667 2.424195 8 H 2.969776 2.742263 2.070744 1.095782 3.766427 9 C 2.613596 2.986787 2.382601 1.487153 3.991629 10 H 3.519518 3.996776 3.350870 2.185051 5.038621 11 H 2.969076 3.322047 2.701707 2.209187 4.154822 12 C 1.503640 2.480337 2.725788 2.284749 3.467396 13 H 2.158238 3.388206 3.752379 3.296351 4.256254 14 H 2.135305 2.868246 3.059612 2.388190 3.901319 6 7 8 9 10 6 H 0.000000 7 H 3.304462 0.000000 8 H 4.015542 3.048872 0.000000 9 C 3.290811 2.786866 2.116370 0.000000 10 H 4.210491 3.793902 2.476199 1.097089 0.000000 11 H 3.325962 2.664066 3.086066 1.094533 1.778451 12 C 2.255609 3.368113 2.424027 1.612153 2.211122 13 H 2.492930 4.255591 3.436497 2.265338 2.566401 14 H 3.067952 3.934630 2.013998 2.125936 2.391166 11 12 13 14 11 H 0.000000 12 C 2.278860 0.000000 13 H 2.667019 1.097604 0.000000 14 H 3.074179 1.090912 1.762679 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 -0.796037 1.143019 0.015880 2 6 0 -1.513961 -0.016137 -0.130124 3 6 0 -0.708413 -1.206238 0.071282 4 6 0 0.586578 -1.160895 -0.351445 5 1 0 -2.562319 -0.017127 0.185678 6 1 0 -1.216805 1.735183 0.828998 7 1 0 -0.914276 -1.544605 1.095342 8 1 0 0.704336 -0.976392 -1.425144 9 6 0 1.419689 -0.187733 0.403874 10 1 0 2.473660 -0.156541 0.100929 11 1 0 1.374069 -0.240741 1.496170 12 6 0 0.691449 1.116570 -0.202341 13 1 0 1.159440 2.047428 0.142947 14 1 0 0.906074 1.021280 -1.267679 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7205995 4.7232404 2.9500883 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 222.1021824319 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 3.68D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\cyclohexadiene_631G_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997068 -0.010282 0.002319 -0.075789 Ang= -8.78 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.283027934 A.U. after 16 cycles NFock= 16 Conv=0.43D-08 -V/T= 2.0092 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 -0.008721584 0.010039775 0.019936718 2 6 0.016207848 0.002881386 0.004479419 3 6 0.009362324 0.002780183 0.007242734 4 6 -0.011570492 0.006263210 -0.007329537 5 1 -0.001860581 0.000770144 0.000239699 6 1 -0.000334873 -0.010441192 -0.023434619 7 1 0.000681360 0.002587662 0.002094304 8 1 0.001403496 0.001110807 0.000704991 9 6 -0.010573786 0.012218572 0.005994216 10 1 -0.000359560 -0.002907788 0.000534837 11 1 0.004564333 0.000180558 -0.001620843 12 6 0.003411681 -0.016706035 -0.007432715 13 1 -0.001237796 -0.000858896 0.002908629 14 1 -0.000972370 -0.007918386 -0.004317834 ------------------------------------------------------------------- Cartesian Forces: Max 0.023434619 RMS 0.007997208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015038999 RMS 0.004623264 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.88D-02 DEPred=-6.75D-02 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 1.40D+00 DXNew= 8.4853D-01 4.1965D+00 Trust test= 8.71D-01 RLast= 1.40D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00670 0.00876 0.01013 0.01421 0.01568 Eigenvalues --- 0.02263 0.03583 0.03806 0.05913 0.05986 Eigenvalues --- 0.06435 0.06521 0.07559 0.09361 0.09983 Eigenvalues --- 0.10909 0.11917 0.13439 0.14043 0.16280 Eigenvalues --- 0.17640 0.22179 0.26458 0.29273 0.29491 Eigenvalues --- 0.30297 0.30854 0.31354 0.31384 0.31446 Eigenvalues --- 0.31641 0.32339 0.37215 0.37230 0.37231 Eigenvalues --- 0.38089 RFO step: Lambda=-2.14255017D-02 EMin= 6.69970262D-03 Quartic linear search produced a step of 0.23269. Iteration 1 RMS(Cart)= 0.06924875 RMS(Int)= 0.04282880 Iteration 2 RMS(Cart)= 0.03099566 RMS(Int)= 0.00395755 Iteration 3 RMS(Cart)= 0.00199737 RMS(Int)= 0.00325758 Iteration 4 RMS(Cart)= 0.00000335 RMS(Int)= 0.00325758 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00325758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59132 0.01437 -0.03562 0.08890 0.05421 2.64553 R2 2.06046 0.00031 -0.00578 0.00833 0.00256 2.06302 R3 2.84147 0.00104 -0.00179 0.00897 0.00786 2.84933 R4 2.74226 0.00742 -0.01500 0.03911 0.02412 2.76638 R5 2.06904 -0.00185 -0.00576 0.00079 -0.00497 2.06408 R6 2.57569 0.01504 -0.03879 0.08848 0.04919 2.62488 R7 2.07489 0.00185 -0.00348 0.01095 0.00746 2.08235 R8 2.07073 -0.00077 -0.00536 0.00399 -0.00137 2.06936 R9 2.81031 0.00784 -0.00805 0.02943 0.02022 2.83053 R10 2.07320 0.00036 0.00425 -0.00497 -0.00072 2.07248 R11 2.06837 -0.00033 0.00268 -0.00560 -0.00292 2.06544 R12 3.04653 0.01271 0.02227 0.01824 0.04056 3.08709 R13 2.07417 0.00108 0.00468 -0.00333 0.00135 2.07552 R14 2.06153 -0.00020 0.00269 -0.00479 -0.00210 2.05942 A1 1.91394 0.00250 0.00435 0.07395 0.06534 1.97928 A2 2.08014 0.00524 0.02359 0.03224 0.04308 2.12322 A3 2.09386 -0.00325 0.02663 -0.00707 0.00525 2.09911 A4 1.96909 -0.00004 -0.00191 0.02035 0.01139 1.98049 A5 2.06162 0.00051 0.02355 0.00491 0.02235 2.08397 A6 2.08374 0.00088 0.02467 0.00985 0.03015 2.11390 A7 2.04552 -0.00295 0.01561 -0.03538 -0.02418 2.02134 A8 1.85261 0.00241 -0.01059 0.04291 0.03126 1.88387 A9 2.06878 0.00110 0.02221 -0.00357 0.02054 2.08932 A10 1.99501 0.00109 0.01490 0.00032 0.01493 2.00993 A11 1.97850 -0.00273 0.00335 -0.02858 -0.02556 1.95294 A12 1.90422 0.00197 -0.00258 0.02895 0.02524 1.92945 A13 2.00044 0.00181 0.01601 0.02245 0.03715 2.03759 A14 2.03960 -0.00339 0.01904 -0.05705 -0.03700 2.00260 A15 1.65628 0.00466 -0.04256 0.07152 0.02522 1.68150 A16 1.89335 0.00174 -0.00007 0.01114 0.00942 1.90278 A17 1.88297 -0.00290 -0.00399 -0.00776 -0.01022 1.87275 A18 1.97753 -0.00203 0.00855 -0.03506 -0.02519 1.95234 A19 1.98944 -0.00373 0.00767 -0.01464 -0.01016 1.97928 A20 1.94037 0.00094 0.00667 0.01040 0.01682 1.95719 A21 1.91547 0.00106 0.00229 -0.01104 -0.00771 1.90776 A22 1.95545 0.00442 0.00927 0.01640 0.02601 1.98146 A23 1.77999 -0.00053 -0.02168 0.01746 -0.00356 1.77643 A24 1.87277 -0.00232 -0.00637 -0.01999 -0.02639 1.84637 D1 -2.08330 -0.00645 -0.15895 -0.18981 -0.35184 -2.43513 D2 0.46407 -0.00404 -0.09409 -0.13128 -0.22787 0.23620 D3 0.42676 -0.00148 -0.09074 -0.05224 -0.14282 0.28394 D4 2.97413 0.00093 -0.02588 0.00628 -0.01886 2.95527 D5 -0.70872 0.00623 0.04681 0.12331 0.17049 -0.53822 D6 -2.93913 0.00245 0.02362 0.10398 0.12812 -2.81101 D7 1.27496 0.00407 0.02597 0.12931 0.15541 1.43037 D8 1.73607 0.01423 0.11029 0.30622 0.41645 2.15252 D9 -0.49434 0.01045 0.08710 0.28689 0.37408 -0.12026 D10 -2.56345 0.01206 0.08945 0.31222 0.40137 -2.16207 D11 -0.61454 0.00027 0.05867 -0.00370 0.05382 -0.56073 D12 1.74275 0.00160 0.09274 0.00205 0.09336 1.83611 D13 3.12956 -0.00203 -0.00630 -0.06126 -0.06945 3.06010 D14 -0.79633 -0.00070 0.02777 -0.05552 -0.02991 -0.82624 D15 -1.05108 -0.00047 0.01957 -0.00976 0.00956 -1.04152 D16 1.14611 0.00084 0.03065 0.00601 0.03513 1.18124 D17 2.97289 -0.00221 -0.00105 -0.03422 -0.03612 2.93677 D18 -1.11310 -0.00090 0.01003 -0.01846 -0.01056 -1.12366 D19 3.11042 -0.00148 -0.01898 -0.04214 -0.05910 3.05132 D20 0.86718 -0.00257 -0.04822 -0.02510 -0.07344 0.79373 D21 -1.21397 -0.00180 -0.04053 -0.00676 -0.04530 -1.25927 D22 -0.92803 -0.00054 0.00113 -0.04023 -0.03853 -0.96656 D23 3.11191 -0.00162 -0.02810 -0.02319 -0.05287 3.05904 D24 1.03076 -0.00085 -0.02041 -0.00485 -0.02473 1.00604 D25 0.98447 -0.00249 0.00066 -0.06373 -0.06284 0.92163 D26 -3.07607 -0.00052 0.02257 -0.04750 -0.02494 -3.10101 D27 -1.07849 -0.00164 0.00749 -0.05433 -0.04676 -1.12525 D28 3.04111 0.00061 -0.00304 -0.01212 -0.01482 3.02630 D29 -1.01942 0.00259 0.01886 0.00411 0.02308 -0.99634 D30 0.97816 0.00146 0.00379 -0.00272 0.00127 0.97942 D31 -1.14572 -0.00046 -0.00049 -0.02530 -0.02510 -1.17082 D32 1.07693 0.00152 0.02142 -0.00907 0.01280 1.08973 D33 3.07451 0.00039 0.00634 -0.01589 -0.00901 3.06550 Item Value Threshold Converged? Maximum Force 0.015039 0.000450 NO RMS Force 0.004623 0.000300 NO Maximum Displacement 0.619652 0.001800 NO RMS Displacement 0.095719 0.001200 NO Predicted change in Energy=-2.021229D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.798782 -1.575396 -0.210145 2 6 0 -3.113453 -0.414576 0.167600 3 6 0 -3.906301 0.482673 1.009830 4 6 0 -5.274067 0.488103 0.767788 5 1 0 -2.023223 -0.432401 0.231766 6 1 0 -3.178072 -2.473109 -0.184705 7 1 0 -3.534972 0.394193 2.043534 8 1 0 -5.566160 0.778242 -0.246931 9 6 0 -5.913682 -0.811979 1.147572 10 1 0 -7.006463 -0.865157 1.071629 11 1 0 -5.604401 -1.207544 2.118393 12 6 0 -5.297756 -1.684118 -0.088839 13 1 0 -5.639477 -2.727839 -0.102183 14 1 0 -5.764476 -1.208238 -0.951030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399953 0.000000 3 C 2.394900 1.463904 0.000000 4 C 2.718611 2.417294 1.389028 0.000000 5 H 2.157390 1.092262 2.233546 3.420912 0.000000 6 H 1.091704 2.089462 3.270149 3.750896 2.381515 7 H 3.004654 2.085885 1.101934 2.158889 2.500229 8 H 2.943567 2.758699 2.102841 1.095058 3.774548 9 C 2.626595 2.993252 2.392629 1.497851 4.014779 10 H 3.526557 4.021918 3.381046 2.219195 5.072015 11 H 2.969455 3.261780 2.639941 2.192823 4.121291 12 C 1.507799 2.539425 2.799679 2.335148 3.520249 13 H 2.174383 3.435806 3.814165 3.351516 4.296260 14 H 2.132527 2.984821 3.186999 2.464225 3.999738 6 7 8 9 10 6 H 0.000000 7 H 3.648815 0.000000 8 H 4.034616 3.085361 0.000000 9 C 3.466681 2.813514 2.143412 0.000000 10 H 4.338256 3.818615 2.552221 1.096707 0.000000 11 H 3.576728 2.617958 3.088619 1.092986 1.782898 12 C 2.263793 3.460318 2.481985 1.633617 2.221950 13 H 2.475927 4.333605 3.509834 2.303822 2.591538 14 H 2.979369 4.062744 2.116881 2.140891 2.398204 11 12 13 14 11 H 0.000000 12 C 2.278820 0.000000 13 H 2.691372 1.098319 0.000000 14 H 3.073594 1.089800 1.745094 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 -0.746342 1.177536 -0.008331 2 6 0 -1.528302 0.018620 -0.081273 3 6 0 -0.757513 -1.215815 0.077057 4 6 0 0.544705 -1.181833 -0.405097 5 1 0 -2.583269 0.065101 0.197872 6 1 0 -1.221088 1.986548 0.550178 7 1 0 -0.956291 -1.613058 1.085493 8 1 0 0.639756 -0.965805 -1.474419 9 6 0 1.413262 -0.261660 0.396432 10 1 0 2.479195 -0.240461 0.139326 11 1 0 1.310085 -0.363344 1.479776 12 6 0 0.754081 1.129815 -0.149444 13 1 0 1.236498 2.030867 0.252657 14 1 0 1.015762 1.100173 -1.206945 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4933683 4.6896783 2.8656306 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 219.5781274425 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 3.59D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\cyclohexadiene_631G_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999814 -0.006625 0.002573 0.017904 Ang= -2.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.300839319 A.U. after 14 cycles NFock= 14 Conv=0.78D-08 -V/T= 2.0104 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 0.010328948 0.025618849 0.024011730 2 6 -0.011711912 -0.011561324 -0.003635603 3 6 -0.000151673 -0.008341672 0.001484422 4 6 0.007770260 -0.006100367 -0.002386929 5 1 -0.001173662 -0.000312233 -0.000789159 6 1 -0.003997411 -0.000964344 -0.014420488 7 1 -0.003394305 0.001492121 -0.000300405 8 1 0.002711675 -0.000978605 -0.000400250 9 6 -0.005138430 0.010363376 -0.000365607 10 1 -0.000420833 -0.000491574 0.000454520 11 1 0.002684579 -0.000906480 -0.000517315 12 6 0.004254090 -0.002867677 -0.004855914 13 1 0.001008798 -0.000805741 0.005745396 14 1 -0.002770124 -0.004144327 -0.004024398 ------------------------------------------------------------------- Cartesian Forces: Max 0.025618849 RMS 0.007426581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021112636 RMS 0.003715280 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.78D-02 DEPred=-2.02D-02 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 9.00D-01 DXNew= 1.4270D+00 2.7004D+00 Trust test= 8.81D-01 RLast= 9.00D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00512 0.00864 0.00990 0.01042 0.01701 Eigenvalues --- 0.02214 0.03298 0.03842 0.05909 0.05985 Eigenvalues --- 0.06450 0.06574 0.07715 0.09350 0.10157 Eigenvalues --- 0.11601 0.11971 0.13718 0.14799 0.16577 Eigenvalues --- 0.18459 0.21878 0.27119 0.28905 0.29403 Eigenvalues --- 0.30268 0.30831 0.31364 0.31383 0.31454 Eigenvalues --- 0.31644 0.37119 0.37213 0.37230 0.38047 Eigenvalues --- 0.42507 RFO step: Lambda=-1.83829069D-02 EMin= 5.12188663D-03 Quartic linear search produced a step of 0.80832. Iteration 1 RMS(Cart)= 0.09209421 RMS(Int)= 0.06918130 Iteration 2 RMS(Cart)= 0.03789189 RMS(Int)= 0.01659658 Iteration 3 RMS(Cart)= 0.01181977 RMS(Int)= 0.00594449 Iteration 4 RMS(Cart)= 0.00028663 RMS(Int)= 0.00593556 Iteration 5 RMS(Cart)= 0.00000261 RMS(Int)= 0.00593556 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00593556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64553 -0.02111 0.04382 -0.12664 -0.07881 2.56671 R2 2.06302 -0.00182 0.00207 -0.01324 -0.01117 2.05185 R3 2.84933 -0.00271 0.00635 -0.00790 0.00140 2.85073 R4 2.76638 -0.00656 0.01949 -0.05177 -0.03192 2.73445 R5 2.06408 -0.00121 -0.00402 -0.00901 -0.01302 2.05105 R6 2.62488 -0.00669 0.03977 -0.07179 -0.03386 2.59102 R7 2.08235 -0.00155 0.00603 -0.01126 -0.00523 2.07713 R8 2.06936 -0.00061 -0.00111 -0.00696 -0.00806 2.06130 R9 2.83053 -0.00512 0.01634 -0.03071 -0.01900 2.81153 R10 2.07248 0.00041 -0.00058 0.00611 0.00552 2.07800 R11 2.06544 0.00063 -0.00236 0.00634 0.00398 2.06942 R12 3.08709 -0.00004 0.03279 0.01927 0.05145 3.13853 R13 2.07552 0.00038 0.00109 0.00589 0.00698 2.08250 R14 2.05942 0.00256 -0.00170 0.01260 0.01090 2.07032 A1 1.97928 0.00203 0.05281 0.02665 0.05507 2.03435 A2 2.12322 0.00500 0.03483 0.04157 0.05868 2.18190 A3 2.09911 -0.00524 0.00424 -0.01478 -0.03754 2.06156 A4 1.98049 -0.00027 0.00921 -0.03435 -0.02466 1.95582 A5 2.08397 -0.00103 0.01807 -0.00062 0.01096 2.09493 A6 2.11390 0.00150 0.02437 0.02329 0.04564 2.15954 A7 2.02134 -0.00122 -0.01954 -0.02251 -0.05114 1.97020 A8 1.88387 0.00477 0.02527 0.04950 0.07743 1.96130 A9 2.08932 -0.00199 0.01660 0.00745 0.02873 2.11805 A10 2.00993 -0.00110 0.01207 -0.00749 0.00269 2.01263 A11 1.95294 0.00055 -0.02066 0.00073 -0.02066 1.93228 A12 1.92945 0.00183 0.02040 0.01756 0.03834 1.96780 A13 2.03759 0.00376 0.03003 0.04554 0.07610 2.11369 A14 2.00260 -0.00140 -0.02991 -0.01817 -0.04764 1.95495 A15 1.68150 -0.00391 0.02038 -0.04072 -0.02558 1.65592 A16 1.90278 0.00005 0.00762 0.00607 0.01341 1.91618 A17 1.87275 0.00035 -0.00826 0.01093 0.00621 1.87896 A18 1.95234 0.00088 -0.02036 -0.00861 -0.03234 1.92001 A19 1.97928 -0.00243 -0.00821 0.00194 -0.00877 1.97051 A20 1.95719 0.00161 0.01360 -0.00005 0.01398 1.97117 A21 1.90776 0.00053 -0.00623 0.01317 0.00794 1.91570 A22 1.98146 0.00029 0.02102 -0.01571 0.00401 1.98548 A23 1.77643 0.00051 -0.00288 0.00115 0.00107 1.77751 A24 1.84637 -0.00047 -0.02133 0.00124 -0.02041 1.82596 D1 -2.43513 -0.00314 -0.28440 -0.08474 -0.38187 -2.81700 D2 0.23620 -0.00229 -0.18419 -0.10302 -0.29778 -0.06158 D3 0.28394 -0.00013 -0.11545 0.04201 -0.07302 0.21092 D4 2.95527 0.00073 -0.01524 0.02373 0.01107 2.96634 D5 -0.53822 0.00183 0.13781 0.05134 0.18977 -0.34845 D6 -2.81101 0.00213 0.10356 0.07183 0.17925 -2.63176 D7 1.43037 0.00141 0.12562 0.06197 0.19101 1.62137 D8 2.15252 0.00698 0.33663 0.19757 0.52533 2.67785 D9 -0.12026 0.00728 0.30238 0.21806 0.51481 0.39455 D10 -2.16207 0.00656 0.32444 0.20820 0.52656 -1.63551 D11 -0.56073 -0.00146 0.04350 -0.12464 -0.08420 -0.64493 D12 1.83611 -0.00058 0.07546 -0.08335 -0.00832 1.82780 D13 3.06010 -0.00157 -0.05614 -0.09846 -0.16053 2.89957 D14 -0.82624 -0.00068 -0.02418 -0.05717 -0.08464 -0.91089 D15 -1.04152 0.00267 0.00773 0.13199 0.14107 -0.90045 D16 1.18124 0.00478 0.02839 0.15081 0.17858 1.35982 D17 2.93677 -0.00137 -0.02920 0.06931 0.04057 2.97734 D18 -1.12366 0.00075 -0.00853 0.08812 0.07808 -1.04557 D19 3.05132 -0.00071 -0.04777 -0.01982 -0.06446 2.98685 D20 0.79373 -0.00313 -0.05937 -0.05622 -0.11243 0.68130 D21 -1.25927 -0.00137 -0.03661 -0.01601 -0.04708 -1.30635 D22 -0.96656 -0.00022 -0.03115 -0.01471 -0.04583 -1.01239 D23 3.05904 -0.00263 -0.04274 -0.05110 -0.09380 2.96524 D24 1.00604 -0.00087 -0.01999 -0.01090 -0.02845 0.97759 D25 0.92163 -0.00351 -0.05080 -0.09167 -0.14054 0.78109 D26 -3.10101 -0.00318 -0.02016 -0.10441 -0.12498 3.05719 D27 -1.12525 -0.00332 -0.03779 -0.10881 -0.14653 -1.27178 D28 3.02630 -0.00096 -0.01198 -0.05587 -0.06635 2.95995 D29 -0.99634 -0.00064 0.01866 -0.06861 -0.05079 -1.04713 D30 0.97942 -0.00077 0.00102 -0.07302 -0.07234 0.90708 D31 -1.17082 -0.00017 -0.02029 -0.04649 -0.06491 -1.23572 D32 1.08973 0.00015 0.01035 -0.05923 -0.04935 1.04038 D33 3.06550 0.00002 -0.00728 -0.06364 -0.07090 2.99460 Item Value Threshold Converged? Maximum Force 0.021113 0.000450 NO RMS Force 0.003715 0.000300 NO Maximum Displacement 0.717392 0.001800 NO RMS Displacement 0.129875 0.001200 NO Predicted change in Energy=-1.568966D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.800216 -1.515807 -0.184660 2 6 0 -3.114591 -0.420625 0.234062 3 6 0 -3.912947 0.423391 1.096677 4 6 0 -5.229156 0.480663 0.716871 5 1 0 -2.029235 -0.425906 0.232682 6 1 0 -3.208452 -2.343217 -0.564332 7 1 0 -3.626188 0.331547 2.153798 8 1 0 -5.401864 0.731239 -0.330608 9 6 0 -5.953256 -0.747729 1.141462 10 1 0 -7.046911 -0.821395 1.053820 11 1 0 -5.636971 -1.088556 2.132938 12 6 0 -5.287475 -1.716693 -0.031669 13 1 0 -5.570804 -2.778079 0.055617 14 1 0 -5.803218 -1.365979 -0.932380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358246 0.000000 3 C 2.327020 1.447011 0.000000 4 C 2.615439 2.348789 1.371109 0.000000 5 H 2.120951 1.085370 2.239679 3.360923 0.000000 6 H 1.085792 2.083892 3.302936 3.701220 2.387858 7 H 2.985195 2.124354 1.099169 2.157893 2.610494 8 H 2.763293 2.622453 2.085375 1.090793 3.609835 9 C 2.642749 2.998065 2.352954 1.487799 4.040717 10 H 3.543595 4.036801 3.372397 2.261221 5.099780 11 H 2.987888 3.227114 2.516362 2.152674 4.131082 12 C 1.508542 2.543979 2.782526 2.322087 3.514561 13 H 2.187703 3.409166 3.752560 3.342661 4.255206 14 H 2.143256 3.079447 3.300309 2.541587 4.060056 6 7 8 9 10 6 H 0.000000 7 H 3.836287 0.000000 8 H 3.783908 3.079782 0.000000 9 C 3.604063 2.757700 2.158325 0.000000 10 H 4.434876 3.773668 2.652073 1.099631 0.000000 11 H 3.840202 2.461783 3.071805 1.095091 1.795494 12 C 2.235755 3.425117 2.468769 1.660841 2.252878 13 H 2.480756 4.225360 3.534547 2.334021 2.646491 14 H 2.797010 4.140718 2.218454 2.169231 2.405896 11 12 13 14 11 H 0.000000 12 C 2.280839 0.000000 13 H 2.678457 1.102014 0.000000 14 H 3.082333 1.095568 1.739017 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 -0.756770 1.121637 0.002120 2 6 0 -1.518440 -0.002106 -0.041396 3 6 0 -0.726612 -1.202054 0.122840 4 6 0 0.498529 -1.120066 -0.487281 5 1 0 -2.580835 0.053106 0.173771 6 1 0 -1.277471 2.053715 0.199719 7 1 0 -0.839056 -1.643916 1.122983 8 1 0 0.478688 -0.814603 -1.534242 9 6 0 1.440521 -0.309467 0.330719 10 1 0 2.508883 -0.252047 0.076761 11 1 0 1.324021 -0.502251 1.402394 12 6 0 0.750133 1.148960 -0.062660 13 1 0 1.187640 2.006396 0.473835 14 1 0 1.073961 1.278175 -1.101269 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6401432 4.7224211 2.9113597 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.1843439963 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 3.04D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\cyclohexadiene_631G_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 -0.016580 -0.007321 -0.002446 Ang= -2.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.314459372 A.U. after 14 cycles NFock= 14 Conv=0.84D-08 -V/T= 2.0097 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 -0.001808811 -0.002059476 -0.002178640 2 6 0.005560939 0.004574381 0.001299719 3 6 0.005852851 0.007120932 0.007869654 4 6 -0.001508002 -0.003212958 0.002572940 5 1 0.004162355 0.000702890 -0.002422871 6 1 -0.001979082 -0.003887274 -0.004128647 7 1 -0.004543157 -0.000035358 -0.000213157 8 1 0.000494880 -0.000728794 -0.002188602 9 6 -0.000079164 -0.006638436 -0.007145335 10 1 0.001391353 0.003115932 -0.000171770 11 1 -0.001212253 -0.001736085 -0.000690872 12 6 -0.009547054 0.004281931 0.003769288 13 1 0.003489276 0.000731241 0.005455087 14 1 -0.000274131 -0.002228926 -0.001826794 ------------------------------------------------------------------- Cartesian Forces: Max 0.009547054 RMS 0.003792942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011538041 RMS 0.002776866 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.36D-02 DEPred=-1.57D-02 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 1.19D+00 DXNew= 2.4000D+00 3.5733D+00 Trust test= 8.68D-01 RLast= 1.19D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00528 0.00756 0.00976 0.01037 0.01411 Eigenvalues --- 0.02073 0.03365 0.04054 0.05611 0.06000 Eigenvalues --- 0.06357 0.06448 0.08066 0.09355 0.10321 Eigenvalues --- 0.11698 0.12280 0.13953 0.15318 0.16315 Eigenvalues --- 0.18418 0.22094 0.28362 0.29030 0.29290 Eigenvalues --- 0.30310 0.30832 0.31374 0.31417 0.31552 Eigenvalues --- 0.31654 0.37192 0.37215 0.37231 0.38042 Eigenvalues --- 0.45781 RFO step: Lambda=-5.82658291D-03 EMin= 5.28437991D-03 Quartic linear search produced a step of 0.20873. Iteration 1 RMS(Cart)= 0.07631921 RMS(Int)= 0.00391320 Iteration 2 RMS(Cart)= 0.00398824 RMS(Int)= 0.00120927 Iteration 3 RMS(Cart)= 0.00000992 RMS(Int)= 0.00120922 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00120922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56671 0.01154 -0.01645 0.04301 0.02720 2.59391 R2 2.05185 0.00333 -0.00233 0.01193 0.00960 2.06145 R3 2.85073 0.00298 0.00029 0.01631 0.01644 2.86717 R4 2.73445 0.00728 -0.00666 0.02262 0.01680 2.75125 R5 2.05105 0.00416 -0.00272 0.01537 0.01265 2.06371 R6 2.59102 0.00491 -0.00707 0.01392 0.00692 2.59794 R7 2.07713 -0.00139 -0.00109 -0.00488 -0.00597 2.07116 R8 2.06130 0.00186 -0.00168 0.00748 0.00580 2.06710 R9 2.81153 0.00104 -0.00396 -0.00123 -0.00554 2.80599 R10 2.07800 -0.00158 0.00115 -0.00554 -0.00439 2.07362 R11 2.06942 -0.00043 0.00083 -0.00166 -0.00083 2.06859 R12 3.13853 -0.00877 0.01074 -0.03662 -0.02676 3.11178 R13 2.08250 -0.00117 0.00146 -0.00457 -0.00311 2.07939 R14 2.07032 0.00092 0.00228 0.00285 0.00512 2.07545 A1 2.03435 0.00388 0.01149 0.02533 0.03447 2.06882 A2 2.18190 0.00058 0.01225 0.01302 0.02076 2.20267 A3 2.06156 -0.00441 -0.00784 -0.04388 -0.05444 2.00713 A4 1.95582 -0.00351 -0.00515 -0.00157 -0.00921 1.94662 A5 2.09493 0.00115 0.00229 0.01149 0.01118 2.10611 A6 2.15954 0.00247 0.00953 0.02751 0.03512 2.19466 A7 1.97020 -0.00318 -0.01067 -0.04039 -0.05269 1.91750 A8 1.96130 0.00462 0.01616 0.04126 0.05773 2.01903 A9 2.11805 -0.00281 0.00600 -0.02367 -0.01666 2.10138 A10 2.01263 -0.00086 0.00056 -0.01287 -0.01290 1.99973 A11 1.93228 0.00418 -0.00431 0.02191 0.01717 1.94945 A12 1.96780 -0.00176 0.00800 -0.00527 0.00307 1.97087 A13 2.11369 -0.00012 0.01588 -0.01425 0.00210 2.11579 A14 1.95495 -0.00064 -0.00994 0.00238 -0.00736 1.94759 A15 1.65592 0.00063 -0.00534 0.00659 -0.00135 1.65457 A16 1.91618 0.00016 0.00280 0.00143 0.00402 1.92021 A17 1.87896 0.00007 0.00130 0.01436 0.01732 1.89628 A18 1.92001 0.00001 -0.00675 -0.00933 -0.01670 1.90330 A19 1.97051 0.00275 -0.00183 0.01091 0.00555 1.97606 A20 1.97117 -0.00059 0.00292 -0.01924 -0.01538 1.95579 A21 1.91570 -0.00213 0.00166 -0.00182 0.00045 1.91615 A22 1.98548 -0.00213 0.00084 -0.02390 -0.02229 1.96319 A23 1.77751 0.00068 0.00022 0.02023 0.02157 1.79908 A24 1.82596 0.00135 -0.00426 0.01993 0.01545 1.84141 D1 -2.81700 0.00025 -0.07971 -0.02620 -0.10745 -2.92445 D2 -0.06158 0.00101 -0.06215 0.07424 0.01018 -0.05139 D3 0.21092 0.00047 -0.01524 -0.08736 -0.10191 0.10901 D4 2.96634 0.00124 0.00231 0.01308 0.01573 2.98207 D5 -0.34845 0.00058 0.03961 0.12164 0.16165 -0.18680 D6 -2.63176 0.00161 0.03741 0.16341 0.20183 -2.42993 D7 1.62137 0.00168 0.03987 0.15151 0.19172 1.81310 D8 2.67785 0.00131 0.10965 0.06379 0.17214 2.84999 D9 0.39455 0.00234 0.10745 0.10555 0.21232 0.60686 D10 -1.63551 0.00240 0.10991 0.09365 0.20221 -1.43330 D11 -0.64493 0.00108 -0.01758 0.02966 0.01305 -0.63187 D12 1.82780 -0.00171 -0.00174 -0.00741 -0.00882 1.81898 D13 2.89957 0.00070 -0.03351 -0.07064 -0.10485 2.79473 D14 -0.91089 -0.00209 -0.01767 -0.10770 -0.12672 -1.03760 D15 -0.90045 -0.00009 0.02944 0.02841 0.05870 -0.84176 D16 1.35982 0.00053 0.03727 0.02989 0.06748 1.42730 D17 2.97734 -0.00017 0.00847 0.04245 0.05092 3.02826 D18 -1.04557 0.00045 0.01630 0.04393 0.05970 -0.98587 D19 2.98685 -0.00206 -0.01346 -0.03956 -0.05188 2.93497 D20 0.68130 -0.00144 -0.02347 -0.02912 -0.05191 0.62938 D21 -1.30635 -0.00158 -0.00983 -0.02256 -0.03081 -1.33716 D22 -1.01239 -0.00108 -0.00957 -0.04262 -0.05186 -1.06425 D23 2.96524 -0.00046 -0.01958 -0.03219 -0.05190 2.91334 D24 0.97759 -0.00060 -0.00594 -0.02563 -0.03080 0.94679 D25 0.78109 -0.00230 -0.02933 -0.07593 -0.10511 0.67597 D26 3.05719 -0.00254 -0.02609 -0.11552 -0.14191 2.91528 D27 -1.27178 -0.00145 -0.03059 -0.09064 -0.12126 -1.39304 D28 2.95995 -0.00213 -0.01385 -0.08397 -0.09764 2.86232 D29 -1.04713 -0.00236 -0.01060 -0.12355 -0.13443 -1.18156 D30 0.90708 -0.00127 -0.01510 -0.09868 -0.11378 0.79331 D31 -1.23572 -0.00188 -0.01355 -0.07897 -0.09214 -1.32786 D32 1.04038 -0.00212 -0.01030 -0.11855 -0.12894 0.91144 D33 2.99460 -0.00103 -0.01480 -0.09368 -0.10828 2.88631 Item Value Threshold Converged? Maximum Force 0.011538 0.000450 NO RMS Force 0.002777 0.000300 NO Maximum Displacement 0.301373 0.001800 NO RMS Displacement 0.076796 0.001200 NO Predicted change in Energy=-4.394665D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.812580 -1.475675 -0.215343 2 6 0 -3.094080 -0.411891 0.270723 3 6 0 -3.897479 0.413290 1.161382 4 6 0 -5.193992 0.465488 0.707153 5 1 0 -2.004945 -0.393178 0.192988 6 1 0 -3.276196 -2.278019 -0.723812 7 1 0 -3.688802 0.299644 2.231323 8 1 0 -5.293962 0.691443 -0.358436 9 6 0 -5.968740 -0.732229 1.119546 10 1 0 -7.060073 -0.768847 1.011191 11 1 0 -5.679605 -1.074729 2.118223 12 6 0 -5.294160 -1.726971 -0.006062 13 1 0 -5.510009 -2.788521 0.187137 14 1 0 -5.846661 -1.476951 -0.921733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372639 0.000000 3 C 2.338967 1.455901 0.000000 4 C 2.554880 2.317303 1.374771 0.000000 5 H 2.146178 1.092066 2.273733 3.342408 0.000000 6 H 1.090873 2.122428 3.344113 3.640389 2.451373 7 H 3.025435 2.168855 1.096010 2.148534 2.733164 8 H 2.628948 2.540210 2.082638 1.093860 3.506865 9 C 2.642663 3.014430 2.367295 1.484867 4.084744 10 H 3.542626 4.050285 3.379646 2.257937 5.134676 11 H 3.015306 3.246159 2.511119 2.144577 4.204065 12 C 1.517243 2.578061 2.809691 2.307723 3.554935 13 H 2.183305 3.389995 3.714970 3.310417 4.245371 14 H 2.153246 3.183238 3.422235 2.617693 4.144387 6 7 8 9 10 6 H 0.000000 7 H 3.943021 0.000000 8 H 3.608681 3.071954 0.000000 9 C 3.610710 2.738417 2.160231 0.000000 10 H 4.427817 3.741104 2.669732 1.097310 0.000000 11 H 3.911706 2.421773 3.066256 1.094651 1.795766 12 C 2.211560 3.419099 2.443950 1.646683 2.251944 13 H 2.465838 4.127015 3.529090 2.303944 2.675976 14 H 2.699661 4.213598 2.307534 2.176312 2.389555 11 12 13 14 11 H 0.000000 12 C 2.255344 0.000000 13 H 2.587458 1.100366 0.000000 14 H 3.070997 1.098280 1.750183 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 -0.682416 1.153054 -0.016603 2 6 0 -1.529349 0.072867 -0.010368 3 6 0 -0.799970 -1.177136 0.148206 4 6 0 0.399511 -1.106076 -0.519769 5 1 0 -2.603215 0.207783 0.135291 6 1 0 -1.110919 2.151753 0.078215 7 1 0 -0.855126 -1.636494 1.141778 8 1 0 0.327703 -0.732223 -1.545248 9 6 0 1.433042 -0.402511 0.281256 10 1 0 2.490519 -0.422590 -0.011028 11 1 0 1.335040 -0.623920 1.348792 12 6 0 0.833994 1.102918 -0.012662 13 1 0 1.270982 1.866177 0.648611 14 1 0 1.216143 1.330810 -1.016776 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6710703 4.6905467 2.9055318 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.9359996543 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 2.94D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\cyclohexadiene_631G_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999478 -0.010635 -0.005225 0.030057 Ang= -3.70 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.318675269 A.U. after 13 cycles NFock= 13 Conv=0.48D-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 0.005620020 0.002695057 0.002121077 2 6 -0.000924546 -0.005430651 -0.003981124 3 6 -0.000421460 0.003399831 0.001055356 4 6 0.003535373 -0.000148260 0.002774784 5 1 -0.000682607 -0.000211535 -0.000745941 6 1 0.000340930 0.000383805 -0.001468559 7 1 -0.001108536 -0.000453446 -0.000673233 8 1 -0.001324561 0.000689687 0.000493749 9 6 0.001798296 -0.007702833 -0.006728766 10 1 0.000167865 0.002416635 -0.000643565 11 1 -0.002249759 -0.000935370 0.000345877 12 6 -0.008367635 0.007480527 0.006009975 13 1 0.002571522 -0.000355115 0.002245004 14 1 0.001045098 -0.001828332 -0.000804635 ------------------------------------------------------------------- Cartesian Forces: Max 0.008367635 RMS 0.003198219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007448368 RMS 0.001525658 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.22D-03 DEPred=-4.39D-03 R= 9.59D-01 TightC=F SS= 1.41D+00 RLast= 6.61D-01 DXNew= 4.0363D+00 1.9818D+00 Trust test= 9.59D-01 RLast= 6.61D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00490 0.00656 0.00907 0.01226 0.01538 Eigenvalues --- 0.02076 0.03322 0.04204 0.05526 0.05970 Eigenvalues --- 0.06294 0.06410 0.08074 0.09291 0.10429 Eigenvalues --- 0.11730 0.12346 0.14069 0.15591 0.16238 Eigenvalues --- 0.18466 0.21692 0.26140 0.28780 0.29166 Eigenvalues --- 0.30280 0.30915 0.31371 0.31403 0.31636 Eigenvalues --- 0.31967 0.37206 0.37226 0.37285 0.38049 Eigenvalues --- 0.48152 RFO step: Lambda=-3.02326333D-03 EMin= 4.89675477D-03 Quartic linear search produced a step of 0.36637. Iteration 1 RMS(Cart)= 0.07331927 RMS(Int)= 0.00295561 Iteration 2 RMS(Cart)= 0.00325022 RMS(Int)= 0.00076208 Iteration 3 RMS(Cart)= 0.00000357 RMS(Int)= 0.00076208 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59391 -0.00510 0.00996 -0.02453 -0.01409 2.57982 R2 2.06145 0.00057 0.00352 0.00239 0.00591 2.06736 R3 2.86717 0.00315 0.00602 0.01252 0.01845 2.88562 R4 2.75125 0.00329 0.00616 0.01114 0.01795 2.76920 R5 2.06371 -0.00063 0.00464 -0.00118 0.00345 2.06716 R6 2.59794 -0.00068 0.00254 -0.00731 -0.00492 2.59302 R7 2.07116 -0.00082 -0.00219 -0.00532 -0.00750 2.06365 R8 2.06710 -0.00022 0.00212 -0.00087 0.00125 2.06835 R9 2.80599 0.00153 -0.00203 0.00912 0.00698 2.81297 R10 2.07362 -0.00018 -0.00161 0.00004 -0.00156 2.07205 R11 2.06859 0.00001 -0.00030 0.00137 0.00107 2.06966 R12 3.11178 -0.00745 -0.00980 -0.03145 -0.04192 3.06986 R13 2.07939 0.00023 -0.00114 0.00138 0.00024 2.07963 R14 2.07545 -0.00027 0.00188 0.00030 0.00218 2.07762 A1 2.06882 -0.00026 0.01263 -0.00173 0.01052 2.07934 A2 2.20267 -0.00021 0.00761 0.00204 0.00736 2.21002 A3 2.00713 0.00054 -0.01994 0.00685 -0.01347 1.99366 A4 1.94662 -0.00043 -0.00337 -0.00449 -0.00924 1.93737 A5 2.10611 -0.00049 0.00410 -0.00624 -0.00286 2.10325 A6 2.19466 0.00081 0.01287 0.00668 0.01886 2.21352 A7 1.91750 -0.00063 -0.01931 -0.00161 -0.02174 1.89577 A8 2.01903 0.00019 0.02115 0.00072 0.02177 2.04079 A9 2.10138 -0.00034 -0.00610 -0.00645 -0.01212 2.08927 A10 1.99973 -0.00016 -0.00473 0.00566 0.00042 2.00015 A11 1.94945 0.00163 0.00629 0.03921 0.04403 1.99349 A12 1.97087 -0.00123 0.00113 -0.00363 -0.00286 1.96801 A13 2.11579 -0.00062 0.00077 -0.02717 -0.02612 2.08967 A14 1.94759 0.00031 -0.00270 0.01270 0.01063 1.95822 A15 1.65457 -0.00031 -0.00049 0.01971 0.01651 1.67108 A16 1.92021 -0.00038 0.00147 -0.01137 -0.01038 1.90982 A17 1.89628 0.00167 0.00635 0.01532 0.02328 1.91956 A18 1.90330 -0.00057 -0.00612 -0.00215 -0.00805 1.89525 A19 1.97606 0.00239 0.00203 0.02594 0.02506 2.00112 A20 1.95579 -0.00102 -0.00564 -0.02532 -0.03025 1.92554 A21 1.91615 -0.00232 0.00017 -0.01588 -0.01572 1.90043 A22 1.96319 -0.00106 -0.00817 -0.01256 -0.01952 1.94367 A23 1.79908 0.00130 0.00790 0.02081 0.02921 1.82829 A24 1.84141 0.00069 0.00566 0.00943 0.01479 1.85620 D1 -2.92445 0.00002 -0.03937 -0.02872 -0.06787 -2.99232 D2 -0.05139 -0.00022 0.00373 -0.04236 -0.03900 -0.09039 D3 0.10901 0.00092 -0.03734 0.05604 0.01961 0.12862 D4 2.98207 0.00069 0.00576 0.04239 0.04848 3.03055 D5 -0.18680 -0.00065 0.05922 0.00776 0.06769 -0.11911 D6 -2.42993 -0.00035 0.07394 0.02494 0.09967 -2.33026 D7 1.81310 0.00090 0.07024 0.03879 0.10893 1.92203 D8 2.84999 0.00019 0.06307 0.08945 0.15271 3.00271 D9 0.60686 0.00049 0.07779 0.10663 0.18470 0.79156 D10 -1.43330 0.00174 0.07409 0.12048 0.19395 -1.23935 D11 -0.63187 -0.00017 0.00478 -0.05135 -0.04574 -0.67761 D12 1.81898 -0.00124 -0.00323 -0.06275 -0.06607 1.75291 D13 2.79473 0.00034 -0.03841 -0.03433 -0.07239 2.72234 D14 -1.03760 -0.00074 -0.04643 -0.04573 -0.09272 -1.13033 D15 -0.84176 -0.00087 0.02150 -0.04878 -0.02724 -0.86899 D16 1.42730 -0.00124 0.02472 -0.01232 0.01204 1.43933 D17 3.02826 0.00003 0.01866 -0.04016 -0.02156 3.00670 D18 -0.98587 -0.00034 0.02187 -0.00371 0.01771 -0.96815 D19 2.93497 -0.00015 -0.01901 0.05173 0.03377 2.96875 D20 0.62938 0.00076 -0.01902 0.08429 0.06537 0.69476 D21 -1.33716 0.00145 -0.01129 0.07427 0.06364 -1.27353 D22 -1.06425 0.00000 -0.01900 0.09186 0.07342 -0.99083 D23 2.91334 0.00091 -0.01901 0.12443 0.10502 3.01836 D24 0.94679 0.00160 -0.01128 0.11440 0.10328 1.05008 D25 0.67597 -0.00133 -0.03851 -0.07247 -0.11085 0.56512 D26 2.91528 -0.00160 -0.05199 -0.09619 -0.14837 2.76691 D27 -1.39304 -0.00054 -0.04443 -0.07917 -0.12380 -1.51684 D28 2.86232 -0.00159 -0.03577 -0.08805 -0.12363 2.73868 D29 -1.18156 -0.00186 -0.04925 -0.11178 -0.16115 -1.34271 D30 0.79331 -0.00080 -0.04169 -0.09476 -0.13658 0.65673 D31 -1.32786 -0.00139 -0.03376 -0.09400 -0.12725 -1.45511 D32 0.91144 -0.00166 -0.04724 -0.11772 -0.16476 0.74668 D33 2.88631 -0.00061 -0.03967 -0.10071 -0.14019 2.74612 Item Value Threshold Converged? Maximum Force 0.007448 0.000450 NO RMS Force 0.001526 0.000300 NO Maximum Displacement 0.258269 0.001800 NO RMS Displacement 0.073090 0.001200 NO Predicted change in Energy=-2.227162D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.805565 -1.466533 -0.211425 2 6 0 -3.083833 -0.405839 0.255214 3 6 0 -3.873390 0.393550 1.195940 4 6 0 -5.165436 0.458782 0.738544 5 1 0 -2.001195 -0.361716 0.105048 6 1 0 -3.302472 -2.230380 -0.811653 7 1 0 -3.683197 0.236166 2.259709 8 1 0 -5.262688 0.749705 -0.312116 9 6 0 -5.997271 -0.725296 1.087567 10 1 0 -7.079409 -0.700232 0.912562 11 1 0 -5.800821 -1.084007 2.103556 12 6 0 -5.287906 -1.738529 0.034405 13 1 0 -5.440895 -2.789210 0.323807 14 1 0 -5.837206 -1.593605 -0.906879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365181 0.000000 3 C 2.333491 1.465397 0.000000 4 C 2.541363 2.305265 1.372169 0.000000 5 H 2.139282 1.093893 2.294686 3.329708 0.000000 6 H 1.094002 2.124843 3.352818 3.620130 2.454703 7 H 3.003441 2.188472 1.092039 2.135541 2.798063 8 H 2.654253 2.530722 2.081161 1.094523 3.470824 9 C 2.653373 3.046799 2.403005 1.488559 4.131121 10 H 3.545224 4.059975 3.399297 2.244301 5.153147 11 H 3.080018 3.355339 2.592669 2.155730 4.353492 12 C 1.527006 2.585102 2.809943 2.310625 3.564137 13 H 2.170311 3.352745 3.653443 3.285930 4.215698 14 H 2.151132 3.215946 3.496742 2.714956 4.154097 6 7 8 9 10 6 H 0.000000 7 H 3.957533 0.000000 8 H 3.601791 3.061503 0.000000 9 C 3.624122 2.766454 2.162026 0.000000 10 H 4.424876 3.771724 2.627286 1.096483 0.000000 11 H 4.006790 2.500314 3.080189 1.095217 1.789005 12 C 2.213522 3.380309 2.512374 1.624497 2.249156 13 H 2.484836 3.998764 3.600010 2.269939 2.719409 14 H 2.615230 4.244419 2.484938 2.181145 2.377298 11 12 13 14 11 H 0.000000 12 C 2.229993 0.000000 13 H 2.490937 1.100495 0.000000 14 H 3.053479 1.099431 1.761000 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 -0.693102 1.141909 -0.017477 2 6 0 -1.538858 0.070274 -0.021028 3 6 0 -0.803455 -1.179919 0.187753 4 6 0 0.383483 -1.109626 -0.497145 5 1 0 -2.620128 0.215946 0.057953 6 1 0 -1.113177 2.152041 -0.020825 7 1 0 -0.823235 -1.603172 1.194238 8 1 0 0.288959 -0.796514 -1.541658 9 6 0 1.463697 -0.384311 0.225949 10 1 0 2.489913 -0.412743 -0.159213 11 1 0 1.470211 -0.612667 1.297076 12 6 0 0.832898 1.097957 0.016268 13 1 0 1.219318 1.807480 0.763493 14 1 0 1.220157 1.431928 -0.956995 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7237188 4.6331251 2.8832134 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.6699294243 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 2.99D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\cyclohexadiene_631G_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000894 -0.004848 -0.002202 Ang= 0.62 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.320651218 A.U. after 13 cycles NFock= 13 Conv=0.61D-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 0.000210850 0.001712504 -0.004689439 2 6 0.001959518 -0.002469705 0.000035673 3 6 -0.002425757 0.002073264 0.000055608 4 6 0.000813380 0.002467790 -0.000371680 5 1 -0.001737462 0.000528624 0.000241866 6 1 0.000227704 0.000443088 0.001639784 7 1 0.000632786 -0.002441723 0.001185557 8 1 -0.001081640 -0.001951217 -0.000474715 9 6 0.004840508 -0.003391328 -0.000532905 10 1 0.000295082 0.001344710 -0.001179711 11 1 -0.001086903 0.000299018 0.000646399 12 6 -0.004440079 0.003537000 0.003762109 13 1 0.000247804 -0.000511733 -0.000265714 14 1 0.001544208 -0.001640293 -0.000052833 ------------------------------------------------------------------- Cartesian Forces: Max 0.004840508 RMS 0.001971761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002988268 RMS 0.000858631 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -1.98D-03 DEPred=-2.23D-03 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 6.11D-01 DXNew= 4.0363D+00 1.8322D+00 Trust test= 8.87D-01 RLast= 6.11D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00389 0.00660 0.00932 0.01486 0.01671 Eigenvalues --- 0.02026 0.03344 0.04103 0.05536 0.05844 Eigenvalues --- 0.06438 0.06612 0.08215 0.09225 0.10507 Eigenvalues --- 0.11687 0.12463 0.14339 0.15579 0.16269 Eigenvalues --- 0.18873 0.21635 0.25177 0.28744 0.29206 Eigenvalues --- 0.30349 0.31085 0.31398 0.31487 0.31701 Eigenvalues --- 0.31764 0.37209 0.37227 0.37267 0.38045 Eigenvalues --- 0.47571 RFO step: Lambda=-1.36786094D-03 EMin= 3.89341444D-03 Quartic linear search produced a step of 0.16832. Iteration 1 RMS(Cart)= 0.04856333 RMS(Int)= 0.00151655 Iteration 2 RMS(Cart)= 0.00164856 RMS(Int)= 0.00047539 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00047539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57982 -0.00110 -0.00237 -0.00656 -0.00884 2.57097 R2 2.06736 -0.00110 0.00100 -0.00379 -0.00279 2.06457 R3 2.88562 0.00071 0.00311 0.00755 0.01041 2.89603 R4 2.76920 0.00070 0.00302 0.00547 0.00889 2.77808 R5 2.06716 -0.00173 0.00058 -0.00690 -0.00632 2.06084 R6 2.59302 -0.00103 -0.00083 -0.00577 -0.00656 2.58646 R7 2.06365 0.00162 -0.00126 0.00380 0.00253 2.06619 R8 2.06835 0.00003 0.00021 -0.00074 -0.00053 2.06782 R9 2.81297 -0.00103 0.00117 -0.00078 0.00054 2.81351 R10 2.07205 -0.00007 -0.00026 0.00074 0.00047 2.07253 R11 2.06966 0.00031 0.00018 0.00230 0.00248 2.07214 R12 3.06986 -0.00299 -0.00706 -0.01586 -0.02329 3.04656 R13 2.07963 0.00038 0.00004 0.00244 0.00248 2.08211 R14 2.07762 -0.00094 0.00037 -0.00239 -0.00202 2.07560 A1 2.07934 -0.00032 0.00177 -0.00681 -0.00562 2.07372 A2 2.21002 -0.00050 0.00124 -0.00422 -0.00504 2.20498 A3 1.99366 0.00081 -0.00227 0.00947 0.00663 2.00029 A4 1.93737 -0.00005 -0.00156 -0.00248 -0.00440 1.93297 A5 2.10325 0.00045 -0.00048 0.00462 0.00432 2.10757 A6 2.21352 -0.00041 0.00317 0.00072 0.00389 2.21741 A7 1.89577 -0.00009 -0.00366 -0.00993 -0.01424 1.88153 A8 2.04079 -0.00094 0.00366 -0.02404 -0.02088 2.01991 A9 2.08927 0.00068 -0.00204 -0.00499 -0.00794 2.08133 A10 2.00015 0.00140 0.00007 0.00771 0.00772 2.00787 A11 1.99349 -0.00096 0.00741 -0.00735 -0.00086 1.99262 A12 1.96801 -0.00107 -0.00048 -0.02175 -0.02205 1.94597 A13 2.08967 -0.00131 -0.00440 -0.02361 -0.02769 2.06197 A14 1.95822 0.00020 0.00179 0.00944 0.01126 1.96948 A15 1.67108 0.00091 0.00278 0.00523 0.00671 1.67778 A16 1.90982 0.00021 -0.00175 -0.00235 -0.00438 1.90545 A17 1.91956 -0.00043 0.00392 -0.00093 0.00361 1.92318 A18 1.89525 0.00065 -0.00136 0.01719 0.01583 1.91108 A19 2.00112 -0.00006 0.00422 0.01033 0.01293 2.01405 A20 1.92554 -0.00005 -0.00509 -0.00459 -0.00921 1.91633 A21 1.90043 -0.00120 -0.00265 -0.02259 -0.02515 1.87528 A22 1.94367 0.00027 -0.00329 0.00482 0.00219 1.94586 A23 1.82829 0.00152 0.00492 0.01768 0.02301 1.85131 A24 1.85620 -0.00051 0.00249 -0.00691 -0.00490 1.85130 D1 -2.99232 0.00065 -0.01142 0.03618 0.02480 -2.96753 D2 -0.09039 0.00052 -0.00656 0.04775 0.04120 -0.04920 D3 0.12862 -0.00053 0.00330 -0.06240 -0.05849 0.07013 D4 3.03055 -0.00065 0.00816 -0.05083 -0.04209 2.98846 D5 -0.11911 0.00054 0.01139 0.10248 0.11418 -0.00492 D6 -2.33026 0.00026 0.01678 0.09149 0.10866 -2.22160 D7 1.92203 0.00159 0.01834 0.11559 0.13363 2.05565 D8 3.00271 -0.00060 0.02570 0.00790 0.03382 3.03652 D9 0.79156 -0.00088 0.03109 -0.00308 0.02829 0.81985 D10 -1.23935 0.00046 0.03265 0.02101 0.05326 -1.18608 D11 -0.67761 -0.00030 -0.00770 -0.00297 -0.01034 -0.68795 D12 1.75291 -0.00037 -0.01112 -0.04902 -0.05976 1.69315 D13 2.72234 -0.00032 -0.01218 -0.01605 -0.02798 2.69436 D14 -1.13033 -0.00039 -0.01561 -0.06211 -0.07740 -1.20773 D15 -0.86899 0.00118 -0.00458 0.06004 0.05554 -0.81346 D16 1.43933 0.00002 0.00203 0.02770 0.02951 1.46885 D17 3.00670 0.00204 -0.00363 0.11674 0.11332 3.12002 D18 -0.96815 0.00088 0.00298 0.08440 0.08729 -0.88086 D19 2.96875 -0.00003 0.00568 0.01749 0.02356 2.99231 D20 0.69476 0.00077 0.01100 0.03483 0.04585 0.74060 D21 -1.27353 -0.00046 0.01071 0.01047 0.02145 -1.25208 D22 -0.99083 0.00000 0.01236 -0.00037 0.01223 -0.97861 D23 3.01836 0.00080 0.01768 0.01697 0.03451 3.05287 D24 1.05008 -0.00042 0.01738 -0.00740 0.01012 1.06019 D25 0.56512 0.00024 -0.01866 -0.06358 -0.08229 0.48283 D26 2.76691 0.00036 -0.02497 -0.05728 -0.08240 2.68451 D27 -1.51684 0.00073 -0.02084 -0.05338 -0.07423 -1.59107 D28 2.73868 -0.00094 -0.02081 -0.08786 -0.10875 2.62993 D29 -1.34271 -0.00082 -0.02712 -0.08157 -0.10886 -1.45158 D30 0.65673 -0.00044 -0.02299 -0.07767 -0.10070 0.55603 D31 -1.45511 -0.00054 -0.02142 -0.08078 -0.10210 -1.55721 D32 0.74668 -0.00042 -0.02773 -0.07448 -0.10222 0.64447 D33 2.74612 -0.00005 -0.02360 -0.07059 -0.09405 2.65207 Item Value Threshold Converged? Maximum Force 0.002988 0.000450 NO RMS Force 0.000859 0.000300 NO Maximum Displacement 0.199083 0.001800 NO RMS Displacement 0.048567 0.001200 NO Predicted change in Energy=-7.813886D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.813393 -1.432837 -0.247316 2 6 0 -3.083550 -0.395286 0.244394 3 6 0 -3.868610 0.379264 1.216475 4 6 0 -5.151039 0.464337 0.745870 5 1 0 -2.007077 -0.342375 0.077944 6 1 0 -3.310223 -2.190289 -0.852870 7 1 0 -3.700728 0.130815 2.267935 8 1 0 -5.239790 0.737550 -0.309993 9 6 0 -6.001689 -0.711416 1.078525 10 1 0 -7.074793 -0.651883 0.860059 11 1 0 -5.862716 -1.059438 2.109034 12 6 0 -5.283120 -1.736662 0.062833 13 1 0 -5.384834 -2.779682 0.403036 14 1 0 -5.839722 -1.669242 -0.881648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360501 0.000000 3 C 2.330117 1.470099 0.000000 4 C 2.524873 2.294546 1.368697 0.000000 5 H 2.134872 1.090550 2.298331 3.313821 0.000000 6 H 1.092524 2.115988 3.346131 3.604388 2.445280 7 H 2.963813 2.180002 1.093379 2.128690 2.808634 8 H 2.597907 2.498007 2.082933 1.094243 3.430331 9 C 2.658372 3.051434 2.399715 1.488845 4.134523 10 H 3.531699 4.046592 3.386724 2.227064 5.137046 11 H 3.145081 3.412001 2.615909 2.164854 4.416499 12 C 1.532514 2.582704 2.794435 2.308328 3.560439 13 H 2.169418 3.317593 3.597160 3.270452 4.177966 14 H 2.136416 3.238428 3.533239 2.770425 4.167800 6 7 8 9 10 6 H 0.000000 7 H 3.908893 0.000000 8 H 3.548265 3.063095 0.000000 9 C 3.627856 2.723686 2.146619 0.000000 10 H 4.412800 3.738856 2.582010 1.096733 0.000000 11 H 4.070248 2.473084 3.077157 1.096532 1.787504 12 C 2.221849 3.294527 2.502519 1.612172 2.241072 13 H 2.495735 3.845134 3.591709 2.261531 2.755424 14 H 2.582766 4.211338 2.545458 2.187680 2.365156 11 12 13 14 11 H 0.000000 12 C 2.231927 0.000000 13 H 2.469421 1.101806 0.000000 14 H 3.052305 1.098360 1.757957 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 -0.718197 1.122819 -0.046442 2 6 0 -1.541489 0.040042 -0.019095 3 6 0 -0.773730 -1.192388 0.210801 4 6 0 0.390735 -1.099196 -0.502407 5 1 0 -2.622782 0.163270 0.051041 6 1 0 -1.161303 2.121448 -0.043885 7 1 0 -0.739881 -1.544574 1.245353 8 1 0 0.274828 -0.759666 -1.536164 9 6 0 1.476170 -0.357891 0.196847 10 1 0 2.478158 -0.365527 -0.249008 11 1 0 1.552818 -0.617493 1.259444 12 6 0 0.811370 1.103113 0.046486 13 1 0 1.145408 1.782860 0.846698 14 1 0 1.203606 1.520687 -0.890626 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7698486 4.6274287 2.8970454 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.0195157469 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 2.87D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\cyclohexadiene_631G_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.002012 -0.003220 -0.009861 Ang= -1.21 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.321134001 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0099 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 0.000486422 -0.002607454 0.002257268 2 6 0.001917526 0.000153580 0.000569116 3 6 -0.002063852 -0.000363238 -0.001679718 4 6 0.000717331 0.001076795 0.000808571 5 1 0.000319552 0.000951717 -0.000435107 6 1 -0.000747090 0.000032902 -0.000505222 7 1 0.000360716 0.000747426 0.000869610 8 1 -0.000372339 0.001712087 0.000446327 9 6 0.001348684 -0.001303201 0.000805298 10 1 0.000217655 0.000076911 -0.000571710 11 1 -0.000141541 0.000258070 -0.000555271 12 6 -0.001476572 0.000001658 -0.001633083 13 1 0.000214337 0.000230925 -0.000522868 14 1 -0.000780829 -0.000968177 0.000146788 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607454 RMS 0.001025286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628995 RMS 0.000684077 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 Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -4.83D-04 DEPred=-7.81D-04 R= 6.18D-01 TightC=F SS= 1.41D+00 RLast= 4.27D-01 DXNew= 4.0363D+00 1.2799D+00 Trust test= 6.18D-01 RLast= 4.27D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00418 0.00667 0.00947 0.01447 0.02064 Eigenvalues --- 0.02424 0.03441 0.04145 0.05563 0.05889 Eigenvalues --- 0.06397 0.06699 0.08130 0.09195 0.10455 Eigenvalues --- 0.11758 0.12249 0.14256 0.15736 0.16418 Eigenvalues --- 0.18619 0.21906 0.24869 0.28694 0.29127 Eigenvalues --- 0.30382 0.31086 0.31368 0.31440 0.31602 Eigenvalues --- 0.31737 0.37209 0.37230 0.37341 0.38048 Eigenvalues --- 0.48463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-9.18437026D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75935 0.24065 Iteration 1 RMS(Cart)= 0.01366990 RMS(Int)= 0.00025138 Iteration 2 RMS(Cart)= 0.00021747 RMS(Int)= 0.00011053 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57097 0.00263 0.00213 0.00163 0.00379 2.57476 R2 2.06457 -0.00009 0.00067 -0.00155 -0.00088 2.06369 R3 2.89603 0.00070 -0.00250 0.00341 0.00096 2.89700 R4 2.77808 0.00109 -0.00214 0.00449 0.00232 2.78040 R5 2.06084 0.00043 0.00152 -0.00124 0.00028 2.06112 R6 2.58646 -0.00094 0.00158 -0.00578 -0.00425 2.58222 R7 2.06619 0.00072 -0.00061 0.00395 0.00335 2.06953 R8 2.06782 0.00003 0.00013 0.00052 0.00064 2.06846 R9 2.81351 0.00099 -0.00013 0.00103 0.00085 2.81436 R10 2.07253 -0.00010 -0.00011 -0.00068 -0.00079 2.07174 R11 2.07214 -0.00062 -0.00060 -0.00089 -0.00149 2.07065 R12 3.04656 0.00028 0.00561 -0.00965 -0.00402 3.04254 R13 2.08211 -0.00040 -0.00060 -0.00056 -0.00116 2.08096 R14 2.07560 0.00021 0.00049 -0.00088 -0.00039 2.07521 A1 2.07372 0.00057 0.00135 0.00257 0.00390 2.07762 A2 2.20498 0.00028 0.00121 -0.00134 0.00028 2.20526 A3 2.00029 -0.00079 -0.00160 -0.00065 -0.00227 1.99802 A4 1.93297 -0.00046 0.00106 -0.00045 0.00049 1.93347 A5 2.10757 0.00070 -0.00104 0.00918 0.00772 2.11529 A6 2.21741 -0.00019 -0.00094 0.00211 0.00075 2.21816 A7 1.88153 0.00084 0.00343 0.00306 0.00667 1.88820 A8 2.01991 -0.00074 0.00503 -0.00610 -0.00099 2.01892 A9 2.08133 0.00027 0.00191 0.00137 0.00343 2.08476 A10 2.00787 0.00029 -0.00186 0.00753 0.00565 2.01352 A11 1.99262 -0.00085 0.00021 -0.00048 -0.00018 1.99245 A12 1.94597 0.00051 0.00531 -0.00218 0.00309 1.94906 A13 2.06197 -0.00066 0.00666 -0.01638 -0.00977 2.05220 A14 1.96948 -0.00036 -0.00271 0.00452 0.00178 1.97127 A15 1.67778 0.00183 -0.00161 0.01181 0.01039 1.68817 A16 1.90545 0.00045 0.00105 0.00014 0.00124 1.90669 A17 1.92318 -0.00065 -0.00087 -0.00418 -0.00510 1.91808 A18 1.91108 -0.00056 -0.00381 0.00657 0.00273 1.91381 A19 2.01405 -0.00123 -0.00311 -0.00074 -0.00359 2.01046 A20 1.91633 -0.00004 0.00222 -0.00711 -0.00500 1.91132 A21 1.87528 0.00101 0.00605 0.00150 0.00753 1.88281 A22 1.94586 0.00054 -0.00053 -0.00021 -0.00086 1.94500 A23 1.85131 0.00038 -0.00554 0.01353 0.00789 1.85920 A24 1.85130 -0.00059 0.00118 -0.00662 -0.00533 1.84597 D1 -2.96753 -0.00035 -0.00597 -0.00157 -0.00760 -2.97513 D2 -0.04920 -0.00016 -0.00991 0.04570 0.03585 -0.01335 D3 0.07013 0.00026 0.01407 0.00548 0.01945 0.08958 D4 2.98846 0.00046 0.01013 0.05275 0.06290 3.05136 D5 -0.00492 -0.00069 -0.02748 0.00341 -0.02409 -0.02901 D6 -2.22160 -0.00041 -0.02615 0.01045 -0.01576 -2.23736 D7 2.05565 -0.00024 -0.03216 0.02111 -0.01096 2.04469 D8 3.03652 -0.00003 -0.00814 0.01037 0.00221 3.03873 D9 0.81985 0.00025 -0.00681 0.01741 0.01054 0.83039 D10 -1.18608 0.00042 -0.01282 0.02807 0.01534 -1.17075 D11 -0.68795 -0.00049 0.00249 -0.00848 -0.00604 -0.69398 D12 1.69315 0.00006 0.01438 -0.00921 0.00508 1.69822 D13 2.69436 -0.00083 0.00673 -0.06053 -0.05378 2.64059 D14 -1.20773 -0.00029 0.01863 -0.06127 -0.04266 -1.25039 D15 -0.81346 -0.00117 -0.01336 -0.01184 -0.02519 -0.83864 D16 1.46885 -0.00098 -0.00710 -0.00807 -0.01507 1.45378 D17 3.12002 -0.00124 -0.02727 -0.00731 -0.03463 3.08539 D18 -0.88086 -0.00105 -0.02101 -0.00353 -0.02451 -0.90537 D19 2.99231 0.00002 -0.00567 0.01708 0.01138 3.00369 D20 0.74060 0.00037 -0.01103 0.02819 0.01717 0.75778 D21 -1.25208 0.00018 -0.00516 0.01338 0.00818 -1.24390 D22 -0.97861 0.00013 -0.00294 0.02540 0.02245 -0.95616 D23 3.05287 0.00048 -0.00831 0.03652 0.02824 3.08112 D24 1.06019 0.00029 -0.00243 0.02171 0.01925 1.07944 D25 0.48283 0.00056 0.01980 -0.00981 0.01003 0.49286 D26 2.68451 -0.00004 0.01983 -0.02047 -0.00059 2.68392 D27 -1.59107 -0.00025 0.01786 -0.02073 -0.00285 -1.59392 D28 2.62993 0.00051 0.02617 -0.02380 0.00240 2.63233 D29 -1.45158 -0.00009 0.02620 -0.03446 -0.00822 -1.45979 D30 0.55603 -0.00030 0.02423 -0.03472 -0.01048 0.54555 D31 -1.55721 0.00031 0.02457 -0.02209 0.00247 -1.55474 D32 0.64447 -0.00030 0.02460 -0.03275 -0.00815 0.63632 D33 2.65207 -0.00051 0.02263 -0.03301 -0.01041 2.64166 Item Value Threshold Converged? Maximum Force 0.002629 0.000450 NO RMS Force 0.000684 0.000300 NO Maximum Displacement 0.049132 0.001800 NO RMS Displacement 0.013656 0.001200 NO Predicted change in Energy=-1.878964D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.809670 -1.447337 -0.234913 2 6 0 -3.081131 -0.403005 0.249878 3 6 0 -3.867313 0.376679 1.218799 4 6 0 -5.149070 0.466800 0.753866 5 1 0 -2.011755 -0.320036 0.051945 6 1 0 -3.310438 -2.205210 -0.842355 7 1 0 -3.692587 0.137939 2.273231 8 1 0 -5.247579 0.762323 -0.295456 9 6 0 -5.998293 -0.713799 1.074820 10 1 0 -7.068476 -0.646391 0.846625 11 1 0 -5.870051 -1.064900 2.104837 12 6 0 -5.285224 -1.740440 0.060037 13 1 0 -5.392395 -2.782305 0.400126 14 1 0 -5.837301 -1.677463 -0.887162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362506 0.000000 3 C 2.333161 1.471325 0.000000 4 C 2.536848 2.299334 1.366450 0.000000 5 H 2.141400 1.090700 2.300013 3.309766 0.000000 6 H 1.092057 2.119787 3.350316 3.614986 2.457687 7 H 2.969443 2.181846 1.095149 2.130250 2.822950 8 H 2.637015 2.519698 2.084904 1.094585 3.429686 9 C 2.653969 3.047451 2.398113 1.489297 4.134466 10 H 3.525770 4.039093 3.381217 2.220792 5.129177 11 H 3.140996 3.414243 2.621864 2.165881 4.433468 12 C 1.533024 2.585111 2.799177 2.317723 3.568363 13 H 2.165740 3.320480 3.602122 3.277349 4.196752 14 H 2.142352 3.242465 3.540540 2.786484 4.166453 6 7 8 9 10 6 H 0.000000 7 H 3.917047 0.000000 8 H 3.585787 3.066922 0.000000 9 C 3.622766 2.734580 2.149457 0.000000 10 H 4.405159 3.747934 2.569921 1.096316 0.000000 11 H 4.066678 2.493296 3.080199 1.095743 1.787309 12 C 2.220383 3.311046 2.528164 1.610045 2.235095 13 H 2.492256 3.863378 3.615134 2.258549 2.751497 14 H 2.581775 4.228896 2.578845 2.191789 2.363243 11 12 13 14 11 H 0.000000 12 C 2.231499 0.000000 13 H 2.466511 1.101194 0.000000 14 H 3.054237 1.098153 1.753775 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 -0.710168 1.131233 -0.038674 2 6 0 -1.541087 0.051603 -0.018821 3 6 0 -0.781868 -1.187207 0.212986 4 6 0 0.384490 -1.111359 -0.494857 5 1 0 -2.624754 0.173059 0.004411 6 1 0 -1.143504 2.133621 -0.043789 7 1 0 -0.761270 -1.544475 1.248016 8 1 0 0.280112 -0.798422 -1.538548 9 6 0 1.470216 -0.363295 0.197678 10 1 0 2.467830 -0.380018 -0.256628 11 1 0 1.553038 -0.616926 1.260442 12 6 0 0.820568 1.101353 0.039544 13 1 0 1.161467 1.781042 0.836061 14 1 0 1.214170 1.518153 -0.897097 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7402835 4.6337738 2.8895176 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.8439041439 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 2.87D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\cyclohexadiene_631G_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001795 0.000398 0.003289 Ang= 0.43 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.321251393 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0099 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 0.000249990 0.000520869 0.001128722 2 6 -0.000058516 0.000894043 -0.002454442 3 6 0.001349485 -0.000380154 0.000954433 4 6 -0.001394860 0.000722888 -0.000574521 5 1 0.000431611 -0.000801037 0.000908411 6 1 -0.000127243 0.000054799 -0.000450441 7 1 -0.000355020 -0.000157652 -0.000200667 8 1 0.000335745 0.000126596 -0.000016995 9 6 -0.000594166 -0.000127088 0.000427334 10 1 -0.000353003 -0.000157642 -0.000045127 11 1 0.000134740 -0.000066362 -0.000185596 12 6 0.000784357 -0.000539216 0.000636387 13 1 -0.000212836 -0.000127024 -0.000035228 14 1 -0.000190284 0.000036980 -0.000092270 ------------------------------------------------------------------- Cartesian Forces: Max 0.002454442 RMS 0.000663418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001345856 RMS 0.000321973 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -1.17D-04 DEPred=-1.88D-04 R= 6.25D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 4.0363D+00 3.9945D-01 Trust test= 6.25D-01 RLast= 1.33D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00396 0.00790 0.01177 0.01345 0.02040 Eigenvalues --- 0.02480 0.03716 0.04215 0.05564 0.05796 Eigenvalues --- 0.06457 0.06753 0.08179 0.09143 0.10516 Eigenvalues --- 0.11815 0.12326 0.14116 0.15432 0.16235 Eigenvalues --- 0.18949 0.21441 0.24502 0.28985 0.29650 Eigenvalues --- 0.30386 0.31238 0.31384 0.31583 0.31667 Eigenvalues --- 0.32320 0.37214 0.37267 0.37330 0.38065 Eigenvalues --- 0.47793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.32301432D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67256 0.26127 0.06617 Iteration 1 RMS(Cart)= 0.00719216 RMS(Int)= 0.00012088 Iteration 2 RMS(Cart)= 0.00009218 RMS(Int)= 0.00005873 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57476 -0.00043 -0.00066 0.00187 0.00125 2.57601 R2 2.06369 0.00015 0.00047 -0.00067 -0.00020 2.06349 R3 2.89700 0.00021 -0.00100 0.00211 0.00113 2.89812 R4 2.78040 0.00054 -0.00135 0.00338 0.00204 2.78244 R5 2.06112 0.00020 0.00033 0.00021 0.00054 2.06166 R6 2.58222 0.00135 0.00182 -0.00036 0.00146 2.58368 R7 2.06953 -0.00022 -0.00126 0.00119 -0.00007 2.06946 R8 2.06846 0.00002 -0.00018 0.00023 0.00005 2.06851 R9 2.81436 0.00074 -0.00032 0.00229 0.00194 2.81630 R10 2.07174 0.00034 0.00023 0.00064 0.00086 2.07260 R11 2.07065 -0.00014 0.00032 -0.00027 0.00006 2.07071 R12 3.04254 0.00013 0.00286 -0.00336 -0.00052 3.04203 R13 2.08096 0.00013 0.00021 0.00017 0.00038 2.08134 R14 2.07521 0.00018 0.00026 0.00052 0.00079 2.07600 A1 2.07762 -0.00012 -0.00090 0.00255 0.00163 2.07925 A2 2.20526 0.00050 0.00024 0.00086 0.00126 2.20653 A3 1.99802 -0.00037 0.00031 -0.00268 -0.00240 1.99562 A4 1.93347 -0.00050 0.00013 -0.00385 -0.00384 1.92963 A5 2.11529 0.00008 -0.00281 0.00072 -0.00239 2.11290 A6 2.21816 0.00027 -0.00050 -0.00231 -0.00308 2.21508 A7 1.88820 0.00014 -0.00124 0.00161 0.00044 1.88864 A8 2.01892 0.00014 0.00170 -0.00182 -0.00010 2.01882 A9 2.08476 -0.00032 -0.00060 -0.00195 -0.00251 2.08225 A10 2.01352 -0.00028 -0.00236 0.00233 -0.00005 2.01347 A11 1.99245 -0.00044 0.00011 -0.00255 -0.00237 1.99007 A12 1.94906 0.00057 0.00045 0.00294 0.00338 1.95244 A13 2.05220 0.00012 0.00503 -0.00674 -0.00172 2.05048 A14 1.97127 0.00007 -0.00133 0.00186 0.00057 1.97184 A15 1.68817 -0.00015 -0.00384 0.00630 0.00248 1.69065 A16 1.90669 0.00001 -0.00012 0.00029 0.00018 1.90687 A17 1.91808 0.00015 0.00143 -0.00238 -0.00096 1.91712 A18 1.91381 -0.00023 -0.00194 0.00154 -0.00038 1.91342 A19 2.01046 0.00021 0.00032 -0.00001 0.00039 2.01085 A20 1.91132 0.00000 0.00225 -0.00231 -0.00008 1.91125 A21 1.88281 0.00005 -0.00080 0.00143 0.00063 1.88344 A22 1.94500 -0.00002 0.00014 0.00011 0.00022 1.94523 A23 1.85920 -0.00025 -0.00411 0.00496 0.00085 1.86004 A24 1.84597 -0.00001 0.00207 -0.00431 -0.00221 1.84376 D1 -2.97513 0.00013 0.00085 -0.00163 -0.00079 -2.97592 D2 -0.01335 -0.00070 -0.01446 -0.03166 -0.04616 -0.05950 D3 0.08958 0.00010 -0.00250 0.01059 0.00805 0.09763 D4 3.05136 -0.00073 -0.01781 -0.01945 -0.03731 3.01405 D5 -0.02901 0.00020 0.00033 -0.00035 -0.00004 -0.02905 D6 -2.23736 0.00006 -0.00203 0.00146 -0.00058 -2.23794 D7 2.04469 0.00004 -0.00525 0.00697 0.00173 2.04643 D8 3.03873 0.00017 -0.00296 0.01158 0.00858 3.04732 D9 0.83039 0.00004 -0.00532 0.01338 0.00804 0.83843 D10 -1.17075 0.00002 -0.00855 0.01889 0.01035 -1.16039 D11 -0.69398 -0.00042 0.00266 -0.01371 -0.01106 -0.70505 D12 1.69822 -0.00062 0.00229 -0.01675 -0.01444 1.68378 D13 2.64059 0.00050 0.01946 0.01815 0.03753 2.67811 D14 -1.25039 0.00030 0.01909 0.01511 0.03415 -1.21624 D15 -0.83864 0.00009 0.00457 -0.00331 0.00128 -0.83737 D16 1.45378 0.00022 0.00298 0.00085 0.00387 1.45765 D17 3.08539 0.00005 0.00384 -0.00029 0.00353 3.08892 D18 -0.90537 0.00018 0.00225 0.00387 0.00612 -0.89925 D19 3.00369 0.00027 -0.00528 0.01107 0.00577 3.00946 D20 0.75778 0.00008 -0.00866 0.01524 0.00658 0.76436 D21 -1.24390 0.00040 -0.00410 0.00962 0.00554 -1.23836 D22 -0.95616 0.00001 -0.00816 0.01491 0.00674 -0.94942 D23 3.08112 -0.00019 -0.01153 0.01908 0.00755 3.08867 D24 1.07944 0.00013 -0.00697 0.01346 0.00651 1.08595 D25 0.49286 -0.00006 0.00216 -0.00693 -0.00477 0.48810 D26 2.68392 0.00010 0.00565 -0.01001 -0.00436 2.67956 D27 -1.59392 -0.00007 0.00585 -0.01224 -0.00640 -1.60032 D28 2.63233 0.00005 0.00641 -0.01223 -0.00581 2.62652 D29 -1.45979 0.00021 0.00989 -0.01531 -0.00541 -1.46520 D30 0.54555 0.00004 0.01009 -0.01754 -0.00744 0.53811 D31 -1.55474 0.00001 0.00595 -0.01239 -0.00643 -1.56117 D32 0.63632 0.00016 0.00943 -0.01547 -0.00602 0.63030 D33 2.64166 -0.00001 0.00963 -0.01770 -0.00806 2.63360 Item Value Threshold Converged? Maximum Force 0.001346 0.000450 NO RMS Force 0.000322 0.000300 NO Maximum Displacement 0.027585 0.001800 NO RMS Displacement 0.007200 0.001200 NO Predicted change in Energy=-5.830998D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.809338 -1.444569 -0.237302 2 6 0 -3.081438 -0.395651 0.240358 3 6 0 -3.867546 0.377488 1.216200 4 6 0 -5.150849 0.470086 0.753752 5 1 0 -2.006327 -0.331058 0.066542 6 1 0 -3.313584 -2.200570 -0.849715 7 1 0 -3.693622 0.129475 2.268585 8 1 0 -5.251175 0.771469 -0.293757 9 6 0 -5.998189 -0.713220 1.074469 10 1 0 -7.068360 -0.646925 0.843713 11 1 0 -5.871757 -1.063156 2.105139 12 6 0 -5.283728 -1.741464 0.062727 13 1 0 -5.386529 -2.782528 0.407244 14 1 0 -5.838843 -1.686522 -0.883678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363167 0.000000 3 C 2.331512 1.472405 0.000000 4 C 2.539241 2.301203 1.367223 0.000000 5 H 2.140812 1.090985 2.299541 3.316943 0.000000 6 H 1.091952 2.121293 3.349815 3.616497 2.458358 7 H 2.961498 2.182712 1.095113 2.129376 2.812125 8 H 2.644411 2.520954 2.085575 1.094610 3.445928 9 C 2.654559 3.050250 2.397784 1.490321 4.134843 10 H 3.525062 4.040139 3.381328 2.220958 5.131077 11 H 3.144213 3.421820 2.623457 2.167207 4.430959 12 C 1.533620 2.587053 2.797504 2.320803 3.567999 13 H 2.166357 3.322420 3.598252 3.279498 4.189456 14 H 2.143650 3.245471 3.543394 2.793828 4.174731 6 7 8 9 10 6 H 0.000000 7 H 3.911181 0.000000 8 H 3.591151 3.066549 0.000000 9 C 3.622402 2.728932 2.152759 0.000000 10 H 4.402256 3.744584 2.570572 1.096773 0.000000 11 H 4.070519 2.488645 3.083127 1.095774 1.787821 12 C 2.219188 3.300705 2.538302 1.609771 2.234473 13 H 2.493134 3.848413 3.624999 2.258617 2.753155 14 H 2.577271 4.223337 2.595204 2.192499 2.361431 11 12 13 14 11 H 0.000000 12 C 2.230992 0.000000 13 H 2.464657 1.101396 0.000000 14 H 3.053309 1.098569 1.752797 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 -0.713818 1.128926 -0.040638 2 6 0 -1.543194 0.047200 -0.025592 3 6 0 -0.778297 -1.187516 0.216038 4 6 0 0.387857 -1.113544 -0.493830 5 1 0 -2.625939 0.168805 0.030306 6 1 0 -1.147350 2.131058 -0.052526 7 1 0 -0.752562 -1.534049 1.254559 8 1 0 0.281568 -0.808782 -1.539772 9 6 0 1.471703 -0.358964 0.196781 10 1 0 2.468267 -0.371679 -0.261050 11 1 0 1.558940 -0.611938 1.259379 12 6 0 0.817420 1.103568 0.040973 13 1 0 1.154436 1.782819 0.839792 14 1 0 1.212609 1.525747 -0.893075 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7380049 4.6284448 2.8877612 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.7618559264 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 2.93D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\cyclohexadiene_631G_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000750 -0.000123 -0.001333 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.321291105 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0100 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 -0.000195233 0.001224585 0.000277437 2 6 -0.000160753 -0.001112569 0.000581712 3 6 0.000589300 -0.000477675 -0.000163801 4 6 -0.000588733 0.000316406 -0.000240185 5 1 -0.000046262 0.000247284 -0.000392743 6 1 0.000247437 -0.000212756 -0.000007268 7 1 -0.000067933 0.000019126 -0.000183096 8 1 0.000190198 -0.000105673 0.000047679 9 6 -0.000661776 0.000133713 0.000048310 10 1 -0.000065770 -0.000132682 0.000183707 11 1 0.000151847 0.000019599 -0.000188676 12 6 0.000642536 -0.000070245 -0.000088294 13 1 0.000024977 0.000000452 0.000029380 14 1 -0.000059834 0.000150437 0.000095839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224585 RMS 0.000370680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001007998 RMS 0.000196786 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 Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -3.97D-05 DEPred=-5.83D-05 R= 6.81D-01 TightC=F SS= 1.41D+00 RLast= 8.66D-02 DXNew= 4.0363D+00 2.5981D-01 Trust test= 6.81D-01 RLast= 8.66D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00393 0.00795 0.01331 0.01855 0.02062 Eigenvalues --- 0.02522 0.03710 0.04242 0.05521 0.05698 Eigenvalues --- 0.06484 0.06804 0.08125 0.09280 0.10503 Eigenvalues --- 0.11684 0.12311 0.13541 0.15288 0.16060 Eigenvalues --- 0.19246 0.21038 0.24406 0.29054 0.30126 Eigenvalues --- 0.30401 0.31036 0.31385 0.31602 0.31688 Eigenvalues --- 0.32256 0.37157 0.37217 0.37345 0.38096 Eigenvalues --- 0.49272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-6.47443397D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65732 0.23026 0.08513 0.02728 Iteration 1 RMS(Cart)= 0.00198870 RMS(Int)= 0.00001740 Iteration 2 RMS(Cart)= 0.00000737 RMS(Int)= 0.00001558 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57601 -0.00101 -0.00061 -0.00203 -0.00265 2.57336 R2 2.06349 0.00026 0.00024 0.00038 0.00063 2.06412 R3 2.89812 -0.00020 -0.00078 0.00008 -0.00069 2.89743 R4 2.78244 -0.00034 -0.00120 0.00028 -0.00093 2.78151 R5 2.06166 0.00003 -0.00004 0.00012 0.00007 2.06174 R6 2.58368 0.00053 0.00016 0.00176 0.00191 2.58559 R7 2.06946 -0.00019 -0.00042 -0.00008 -0.00051 2.06896 R8 2.06851 -0.00009 -0.00007 -0.00020 -0.00028 2.06823 R9 2.81630 0.00009 -0.00077 0.00138 0.00061 2.81690 R10 2.07260 0.00002 -0.00022 0.00035 0.00013 2.07273 R11 2.07071 -0.00017 0.00008 -0.00048 -0.00040 2.07031 R12 3.04203 0.00009 0.00126 0.00025 0.00153 3.04355 R13 2.08134 0.00001 -0.00007 0.00012 0.00005 2.08139 R14 2.07600 -0.00004 -0.00017 0.00012 -0.00005 2.07595 A1 2.07925 -0.00024 -0.00085 -0.00006 -0.00089 2.07836 A2 2.20653 0.00026 -0.00033 0.00099 0.00069 2.20722 A3 1.99562 -0.00002 0.00090 -0.00098 -0.00007 1.99556 A4 1.92963 -0.00014 0.00138 -0.00184 -0.00042 1.92921 A5 2.11290 0.00004 -0.00017 0.00148 0.00137 2.11427 A6 2.21508 0.00015 0.00086 0.00109 0.00201 2.21710 A7 1.88864 0.00015 -0.00051 0.00180 0.00129 1.88993 A8 2.01882 0.00000 0.00072 -0.00038 0.00034 2.01916 A9 2.08225 -0.00005 0.00069 -0.00065 0.00006 2.08232 A10 2.01347 -0.00014 -0.00083 -0.00042 -0.00125 2.01222 A11 1.99007 -0.00011 0.00086 -0.00213 -0.00125 1.98883 A12 1.95244 0.00015 -0.00090 0.00175 0.00083 1.95327 A13 2.05048 0.00019 0.00244 0.00090 0.00333 2.05381 A14 1.97184 0.00008 -0.00070 -0.00070 -0.00139 1.97045 A15 1.69065 -0.00042 -0.00220 0.00057 -0.00160 1.68905 A16 1.90687 -0.00008 -0.00008 0.00020 0.00013 1.90700 A17 1.91712 0.00024 0.00080 0.00001 0.00079 1.91791 A18 1.91342 -0.00005 -0.00061 -0.00112 -0.00171 1.91171 A19 2.01085 0.00022 -0.00008 0.00073 0.00069 2.01153 A20 1.91125 -0.00015 0.00084 -0.00016 0.00067 1.91192 A21 1.88344 0.00009 -0.00038 0.00066 0.00029 1.88373 A22 1.94523 -0.00001 -0.00004 0.00057 0.00052 1.94575 A23 1.86004 -0.00024 -0.00180 -0.00069 -0.00251 1.85753 A24 1.84376 0.00009 0.00149 -0.00131 0.00020 1.84395 D1 -2.97592 -0.00004 0.00045 -0.00111 -0.00065 -2.97656 D2 -0.05950 0.00025 0.01066 0.00217 0.01284 -0.04667 D3 0.09763 -0.00015 -0.00335 -0.00206 -0.00541 0.09223 D4 3.01405 0.00013 0.00686 0.00123 0.00808 3.02212 D5 -0.02905 0.00014 -0.00039 0.00466 0.00427 -0.02478 D6 -2.23794 0.00011 -0.00099 0.00344 0.00245 -2.23549 D7 2.04643 0.00004 -0.00301 0.00471 0.00172 2.04814 D8 3.04732 0.00002 -0.00411 0.00378 -0.00032 3.04699 D9 0.83843 -0.00001 -0.00471 0.00256 -0.00215 0.83628 D10 -1.16039 -0.00008 -0.00672 0.00383 -0.00288 -1.16327 D11 -0.70505 0.00005 0.00475 -0.00202 0.00272 -0.70232 D12 1.68378 0.00013 0.00601 -0.00147 0.00452 1.68831 D13 2.67811 -0.00024 -0.00605 -0.00557 -0.01162 2.66650 D14 -1.21624 -0.00016 -0.00479 -0.00502 -0.00982 -1.22606 D15 -0.83737 0.00014 0.00088 0.00077 0.00164 -0.83572 D16 1.45765 0.00011 -0.00044 0.00079 0.00034 1.45799 D17 3.08892 0.00003 -0.00041 0.00001 -0.00041 3.08851 D18 -0.89925 -0.00001 -0.00172 0.00002 -0.00170 -0.90096 D19 3.00946 0.00013 -0.00390 0.00276 -0.00115 3.00831 D20 0.76436 -0.00002 -0.00544 0.00230 -0.00314 0.76122 D21 -1.23836 0.00023 -0.00340 0.00349 0.00009 -1.23828 D22 -0.94942 -0.00004 -0.00517 0.00181 -0.00337 -0.95278 D23 3.08867 -0.00019 -0.00670 0.00135 -0.00536 3.08331 D24 1.08595 0.00006 -0.00467 0.00254 -0.00213 1.08382 D25 0.48810 0.00002 0.00275 -0.00307 -0.00032 0.48778 D26 2.67956 -0.00002 0.00381 -0.00220 0.00162 2.68118 D27 -1.60032 -0.00005 0.00454 -0.00386 0.00069 -1.59964 D28 2.62652 0.00012 0.00469 -0.00177 0.00292 2.62945 D29 -1.46520 0.00008 0.00575 -0.00089 0.00486 -1.46034 D30 0.53811 0.00004 0.00648 -0.00255 0.00393 0.54203 D31 -1.56117 0.00014 0.00471 -0.00221 0.00250 -1.55866 D32 0.63030 0.00011 0.00577 -0.00134 0.00444 0.63473 D33 2.63360 0.00007 0.00650 -0.00299 0.00350 2.63711 Item Value Threshold Converged? Maximum Force 0.001008 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.006814 0.001800 NO RMS Displacement 0.001989 0.001200 NO Predicted change in Energy=-1.132742D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.809259 -1.443802 -0.236905 2 6 0 -3.080494 -0.398438 0.243213 3 6 0 -3.867582 0.375799 1.216648 4 6 0 -5.151287 0.470211 0.752693 5 1 0 -2.006691 -0.329286 0.062936 6 1 0 -3.312977 -2.200332 -0.848829 7 1 0 -3.694952 0.129897 2.269462 8 1 0 -5.248813 0.769815 -0.295436 9 6 0 -5.999554 -0.712551 1.074453 10 1 0 -7.070361 -0.648881 0.845581 11 1 0 -5.870321 -1.062230 2.104636 12 6 0 -5.283273 -1.740941 0.062860 13 1 0 -5.386817 -2.782391 0.406067 14 1 0 -5.838900 -1.684015 -0.883099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361763 0.000000 3 C 2.329628 1.471913 0.000000 4 C 2.538461 2.302673 1.368235 0.000000 5 H 2.140397 1.091024 2.300242 3.317144 0.000000 6 H 1.092284 2.119770 3.348168 3.616082 2.457338 7 H 2.961666 2.182288 1.094845 2.130097 2.815995 8 H 2.641182 2.521224 2.085533 1.094463 3.442065 9 C 2.655518 3.051318 2.397922 1.490642 4.136788 10 H 3.526819 4.042846 3.383112 2.223474 5.133753 11 H 3.142672 3.418867 2.620575 2.166364 4.430957 12 C 1.533254 2.585939 2.795710 2.320017 3.567739 13 H 2.166546 3.320976 3.597122 3.279488 4.190551 14 H 2.143528 3.245011 3.540885 2.790935 4.173260 6 7 8 9 10 6 H 0.000000 7 H 3.911471 0.000000 8 H 3.588242 3.066379 0.000000 9 C 3.623562 2.729277 2.153513 0.000000 10 H 4.404084 3.745305 2.575394 1.096842 0.000000 11 H 4.069181 2.486073 3.082695 1.095561 1.787784 12 C 2.219073 3.300286 2.536427 1.610578 2.235828 13 H 2.492864 3.849165 3.623441 2.259740 2.753063 14 H 2.578380 4.222017 2.591300 2.191247 2.361426 11 12 13 14 11 H 0.000000 12 C 2.230274 0.000000 13 H 2.465334 1.101422 0.000000 14 H 3.051912 1.098545 1.752928 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 -0.716604 1.126425 -0.041381 2 6 0 -1.543425 0.044561 -0.023071 3 6 0 -0.775523 -1.188180 0.216104 4 6 0 0.390822 -1.112203 -0.495186 5 1 0 -2.626943 0.163295 0.024084 6 1 0 -1.152720 2.127804 -0.052602 7 1 0 -0.748810 -1.536943 1.253570 8 1 0 0.282101 -0.805452 -1.540141 9 6 0 1.473436 -0.356413 0.196724 10 1 0 2.471709 -0.365673 -0.257620 11 1 0 1.557637 -0.609134 1.259407 12 6 0 0.814267 1.104855 0.041309 13 1 0 1.149795 1.785687 0.839445 14 1 0 1.209387 1.526149 -0.893139 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7427177 4.6262878 2.8885024 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.7788769115 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 2.91D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\cyclohexadiene_631G_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000096 0.000039 -0.001098 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.321301980 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0100 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 -0.000375202 -0.000259369 -0.000038442 2 6 0.000157924 0.000340120 0.000099215 3 6 -0.000237928 -0.000051335 -0.000079117 4 6 0.000256407 0.000095530 0.000125181 5 1 -0.000036640 0.000002836 0.000008582 6 1 0.000045027 -0.000068484 -0.000038189 7 1 -0.000089331 -0.000011273 -0.000026801 8 1 0.000056643 -0.000047899 -0.000003924 9 6 -0.000001680 -0.000087913 -0.000041314 10 1 0.000051190 0.000023130 0.000065442 11 1 0.000044929 0.000023258 -0.000008415 12 6 0.000065170 -0.000006348 -0.000100410 13 1 0.000019406 0.000026708 0.000050340 14 1 0.000044085 0.000021040 -0.000012149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375202 RMS 0.000117516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000351370 RMS 0.000070095 Search for a local minimum. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.09D-05 DEPred=-1.13D-05 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 4.0363D+00 8.2976D-02 Trust test= 9.60D-01 RLast= 2.77D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00403 0.00785 0.01337 0.01779 0.02053 Eigenvalues --- 0.02597 0.03710 0.04190 0.05576 0.05615 Eigenvalues --- 0.06520 0.06767 0.08104 0.09295 0.10391 Eigenvalues --- 0.11552 0.12313 0.13506 0.15348 0.15960 Eigenvalues --- 0.18971 0.21074 0.24484 0.28944 0.29914 Eigenvalues --- 0.30373 0.31258 0.31380 0.31609 0.31688 Eigenvalues --- 0.36590 0.37200 0.37288 0.38013 0.38361 Eigenvalues --- 0.51280 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.56751306D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81940 0.10117 0.04726 0.02437 0.00779 Iteration 1 RMS(Cart)= 0.00078756 RMS(Int)= 0.00000408 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57336 0.00033 0.00033 0.00034 0.00067 2.57402 R2 2.06412 0.00009 -0.00005 0.00034 0.00029 2.06441 R3 2.89743 -0.00020 -0.00008 -0.00047 -0.00054 2.89689 R4 2.78151 -0.00005 -0.00014 -0.00007 -0.00021 2.78130 R5 2.06174 -0.00004 -0.00002 -0.00008 -0.00009 2.06164 R6 2.58559 -0.00035 -0.00027 -0.00061 -0.00088 2.58470 R7 2.06896 -0.00004 -0.00003 -0.00016 -0.00019 2.06877 R8 2.06823 -0.00001 0.00003 -0.00011 -0.00008 2.06815 R9 2.81690 0.00001 -0.00029 0.00040 0.00011 2.81701 R10 2.07273 -0.00006 -0.00007 -0.00004 -0.00011 2.07262 R11 2.07031 -0.00001 0.00010 -0.00013 -0.00004 2.07027 R12 3.04355 0.00000 0.00008 0.00004 0.00012 3.04367 R13 2.08139 -0.00001 -0.00002 0.00001 -0.00001 2.08138 R14 2.07595 -0.00001 -0.00003 0.00001 -0.00002 2.07593 A1 2.07836 0.00003 -0.00005 0.00003 -0.00002 2.07835 A2 2.20722 -0.00006 -0.00020 -0.00002 -0.00021 2.20701 A3 1.99556 0.00003 0.00022 0.00004 0.00027 1.99583 A4 1.92921 -0.00003 0.00040 -0.00049 -0.00009 1.92912 A5 2.11427 0.00001 -0.00034 0.00032 -0.00001 2.11426 A6 2.21710 0.00001 -0.00017 0.00021 0.00005 2.21714 A7 1.88993 0.00004 -0.00037 0.00037 0.00000 1.88993 A8 2.01916 0.00003 0.00014 0.00011 0.00026 2.01942 A9 2.08232 -0.00006 0.00014 -0.00069 -0.00054 2.08178 A10 2.01222 0.00001 -0.00001 -0.00047 -0.00048 2.01174 A11 1.98883 -0.00004 0.00043 -0.00110 -0.00067 1.98816 A12 1.95327 0.00002 -0.00035 0.00046 0.00011 1.95337 A13 2.05381 -0.00002 0.00007 0.00019 0.00025 2.05406 A14 1.97045 -0.00005 0.00006 -0.00058 -0.00051 1.96994 A15 1.68905 0.00008 -0.00029 0.00038 0.00009 1.68914 A16 1.90700 0.00001 -0.00004 -0.00004 -0.00008 1.90692 A17 1.91791 -0.00002 0.00007 0.00047 0.00054 1.91844 A18 1.91171 0.00000 0.00013 -0.00038 -0.00025 1.91146 A19 2.01153 -0.00003 -0.00014 -0.00012 -0.00025 2.01129 A20 1.91192 0.00002 0.00012 -0.00019 -0.00008 1.91184 A21 1.88373 -0.00002 -0.00015 0.00017 0.00002 1.88375 A22 1.94575 -0.00003 -0.00010 -0.00015 -0.00026 1.94550 A23 1.85753 0.00004 -0.00005 0.00018 0.00013 1.85766 A24 1.84395 0.00002 0.00035 0.00016 0.00052 1.84447 D1 -2.97656 0.00001 0.00023 -0.00016 0.00007 -2.97649 D2 -0.04667 -0.00002 -0.00013 0.00000 -0.00013 -0.04679 D3 0.09223 -0.00001 0.00017 0.00073 0.00089 0.09312 D4 3.02212 -0.00004 -0.00019 0.00089 0.00069 3.02282 D5 -0.02478 -0.00002 -0.00088 -0.00032 -0.00120 -0.02598 D6 -2.23549 0.00003 -0.00074 0.00014 -0.00060 -2.23609 D7 2.04814 0.00000 -0.00114 -0.00004 -0.00118 2.04697 D8 3.04699 -0.00003 -0.00096 0.00053 -0.00042 3.04657 D9 0.83628 0.00001 -0.00081 0.00099 0.00018 0.83646 D10 -1.16327 -0.00001 -0.00121 0.00081 -0.00040 -1.16367 D11 -0.70232 -0.00006 0.00066 -0.00149 -0.00083 -0.70316 D12 1.68831 -0.00007 0.00063 -0.00202 -0.00139 1.68692 D13 2.66650 -0.00002 0.00107 -0.00167 -0.00061 2.66589 D14 -1.22606 -0.00004 0.00104 -0.00220 -0.00116 -1.22722 D15 -0.83572 0.00002 -0.00002 0.00156 0.00154 -0.83419 D16 1.45799 0.00002 -0.00011 0.00064 0.00053 1.45852 D17 3.08851 -0.00001 0.00002 0.00168 0.00170 3.09022 D18 -0.90096 -0.00001 -0.00007 0.00076 0.00069 -0.90027 D19 3.00831 -0.00006 -0.00080 -0.00069 -0.00149 3.00682 D20 0.76122 -0.00001 -0.00087 -0.00023 -0.00110 0.76012 D21 -1.23828 -0.00004 -0.00089 0.00020 -0.00069 -1.23897 D22 -0.95278 -0.00007 -0.00075 -0.00199 -0.00274 -0.95552 D23 3.08331 -0.00002 -0.00081 -0.00153 -0.00234 3.08097 D24 1.08382 -0.00005 -0.00083 -0.00111 -0.00194 1.08188 D25 0.48778 0.00000 0.00075 0.00019 0.00095 0.48873 D26 2.68118 -0.00003 0.00072 -0.00030 0.00042 2.68160 D27 -1.59964 0.00001 0.00105 -0.00008 0.00098 -1.59866 D28 2.62945 0.00001 0.00070 0.00077 0.00148 2.63092 D29 -1.46034 -0.00002 0.00066 0.00028 0.00095 -1.45939 D30 0.54203 0.00002 0.00100 0.00050 0.00151 0.54354 D31 -1.55866 0.00002 0.00077 0.00078 0.00156 -1.55711 D32 0.63473 -0.00001 0.00074 0.00029 0.00103 0.63576 D33 2.63711 0.00003 0.00108 0.00051 0.00159 2.63869 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.002989 0.001800 NO RMS Displacement 0.000788 0.001200 YES Predicted change in Energy=-8.427179D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.809447 -1.444150 -0.236704 2 6 0 -3.080828 -0.398176 0.243308 3 6 0 -3.868133 0.375769 1.216633 4 6 0 -5.151213 0.470453 0.752385 5 1 0 -2.007087 -0.328757 0.063062 6 1 0 -3.312849 -2.200716 -0.848603 7 1 0 -3.696526 0.129336 2.269386 8 1 0 -5.247734 0.768974 -0.296101 9 6 0 -5.999202 -0.712478 1.074523 10 1 0 -7.070244 -0.648901 0.847002 11 1 0 -5.868739 -1.062022 2.104576 12 6 0 -5.283355 -1.740872 0.062529 13 1 0 -5.387168 -2.782270 0.405798 14 1 0 -5.838759 -1.683335 -0.883515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362115 0.000000 3 C 2.329751 1.471803 0.000000 4 C 2.538570 2.302210 1.367767 0.000000 5 H 2.140668 1.090975 2.300125 3.316539 0.000000 6 H 1.092439 2.120201 3.348405 3.616336 2.457718 7 H 2.961266 2.182280 1.094745 2.129264 2.816366 8 H 2.640097 2.519659 2.084771 1.094419 3.440320 9 C 2.655125 3.050674 2.397068 1.490699 4.136095 10 H 3.526987 4.042617 3.382321 2.223642 5.133479 11 H 3.141385 3.417230 2.618800 2.166043 4.429200 12 C 1.532968 2.585854 2.795529 2.320198 3.567632 13 H 2.166236 3.321070 3.596962 3.279635 4.190720 14 H 2.143288 3.244618 3.540325 2.790643 4.172840 6 7 8 9 10 6 H 0.000000 7 H 3.911292 0.000000 8 H 3.587213 3.065469 0.000000 9 C 3.623502 2.727392 2.153605 0.000000 10 H 4.404682 3.743100 2.576548 1.096785 0.000000 11 H 4.068227 2.482943 3.082441 1.095541 1.787672 12 C 2.219124 3.299382 2.535589 1.610641 2.236240 13 H 2.492895 3.848205 3.622628 2.259606 2.752938 14 H 2.578589 4.220867 2.590016 2.191397 2.362477 11 12 13 14 11 H 0.000000 12 C 2.230127 0.000000 13 H 2.465159 1.101418 0.000000 14 H 3.052149 1.098536 1.753261 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 -0.716396 1.126613 -0.040984 2 6 0 -1.543204 0.044290 -0.023018 3 6 0 -0.775046 -1.188163 0.216136 4 6 0 0.390545 -1.112235 -0.495495 5 1 0 -2.626701 0.162787 0.024095 6 1 0 -1.152804 2.128035 -0.052086 7 1 0 -0.747172 -1.536501 1.253609 8 1 0 0.280907 -0.804330 -1.539970 9 6 0 1.473034 -0.356479 0.196774 10 1 0 2.471710 -0.366424 -0.256530 11 1 0 1.556076 -0.609127 1.259545 12 6 0 0.814228 1.104979 0.040952 13 1 0 1.150084 1.785728 0.839014 14 1 0 1.208939 1.525798 -0.893872 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7420996 4.6281795 2.8891857 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.7956726634 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 2.91D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\cyclohexadiene_631G_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 -0.000051 -0.000004 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.321302719 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0100 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 -0.000037925 0.000022281 -0.000025348 2 6 0.000078786 -0.000017234 -0.000030049 3 6 0.000044212 -0.000011574 0.000024045 4 6 -0.000068806 0.000042144 -0.000008949 5 1 -0.000004481 -0.000013682 0.000003283 6 1 -0.000000914 0.000006351 0.000028505 7 1 -0.000007827 -0.000004227 0.000032506 8 1 -0.000031824 0.000016440 -0.000009396 9 6 -0.000001331 -0.000065922 -0.000051600 10 1 0.000018285 -0.000007643 0.000009804 11 1 0.000018691 0.000014579 0.000007478 12 6 -0.000019055 0.000007666 0.000015970 13 1 -0.000011443 0.000022034 0.000009600 14 1 0.000023633 -0.000011213 -0.000005850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078786 RMS 0.000028048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083162 RMS 0.000019607 Search for a local minimum. Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -7.39D-07 DEPred=-8.43D-07 R= 8.77D-01 Trust test= 8.77D-01 RLast= 7.30D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00394 0.00874 0.01364 0.01707 0.02125 Eigenvalues --- 0.02565 0.03738 0.04139 0.05120 0.05657 Eigenvalues --- 0.06438 0.06748 0.08099 0.09320 0.09918 Eigenvalues --- 0.11768 0.12284 0.13377 0.15374 0.15798 Eigenvalues --- 0.19120 0.21030 0.24766 0.28839 0.29718 Eigenvalues --- 0.30438 0.31377 0.31520 0.31686 0.31992 Eigenvalues --- 0.37164 0.37214 0.37301 0.37952 0.42239 Eigenvalues --- 0.50926 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.91273819D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96805 0.04964 -0.00750 -0.00840 -0.00179 Iteration 1 RMS(Cart)= 0.00041539 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57402 0.00001 -0.00005 0.00008 0.00003 2.57406 R2 2.06441 -0.00002 0.00000 0.00000 0.00000 2.06441 R3 2.89689 -0.00001 0.00002 -0.00018 -0.00016 2.89672 R4 2.78130 0.00005 0.00002 0.00011 0.00012 2.78142 R5 2.06164 -0.00001 0.00001 -0.00004 -0.00003 2.06161 R6 2.58470 0.00008 0.00007 0.00011 0.00018 2.58488 R7 2.06877 0.00003 0.00000 0.00007 0.00007 2.06884 R8 2.06815 0.00002 0.00000 0.00004 0.00004 2.06819 R9 2.81701 0.00001 0.00003 0.00004 0.00007 2.81708 R10 2.07262 -0.00002 0.00001 -0.00009 -0.00007 2.07255 R11 2.07027 0.00000 -0.00001 -0.00001 -0.00001 2.07026 R12 3.04367 -0.00004 0.00001 -0.00020 -0.00019 3.04348 R13 2.08138 -0.00002 0.00000 -0.00006 -0.00006 2.08132 R14 2.07593 -0.00001 0.00001 -0.00003 -0.00002 2.07591 A1 2.07835 -0.00002 0.00001 -0.00011 -0.00010 2.07824 A2 2.20701 0.00003 0.00003 0.00004 0.00007 2.20708 A3 1.99583 -0.00001 -0.00004 0.00000 -0.00004 1.99579 A4 1.92912 -0.00003 -0.00004 -0.00005 -0.00010 1.92903 A5 2.11426 0.00000 0.00001 -0.00004 -0.00003 2.11423 A6 2.21714 0.00003 0.00000 0.00007 0.00007 2.21721 A7 1.88993 0.00001 0.00004 0.00027 0.00031 1.89024 A8 2.01942 0.00000 0.00000 0.00002 0.00002 2.01944 A9 2.08178 -0.00001 0.00000 -0.00030 -0.00030 2.08147 A10 2.01174 0.00003 0.00000 0.00028 0.00028 2.01202 A11 1.98816 -0.00004 -0.00003 -0.00038 -0.00041 1.98775 A12 1.95337 0.00000 0.00005 0.00012 0.00017 1.95355 A13 2.05406 -0.00001 0.00002 0.00010 0.00012 2.05418 A14 1.96994 -0.00001 0.00000 -0.00041 -0.00041 1.96953 A15 1.68914 0.00002 0.00001 0.00022 0.00024 1.68938 A16 1.90692 0.00001 0.00001 0.00001 0.00002 1.90694 A17 1.91844 0.00000 -0.00002 0.00018 0.00016 1.91861 A18 1.91146 -0.00001 -0.00002 -0.00008 -0.00010 1.91135 A19 2.01129 0.00000 0.00002 -0.00007 -0.00005 2.01124 A20 1.91184 0.00000 0.00000 0.00001 0.00001 1.91185 A21 1.88375 0.00000 0.00002 -0.00005 -0.00003 1.88372 A22 1.94550 -0.00002 0.00002 -0.00032 -0.00030 1.94520 A23 1.85766 0.00002 -0.00003 0.00034 0.00032 1.85798 A24 1.84447 0.00000 -0.00005 0.00012 0.00008 1.84454 D1 -2.97649 0.00002 -0.00004 0.00075 0.00072 -2.97577 D2 -0.04679 0.00001 -0.00017 0.00063 0.00045 -0.04634 D3 0.09312 0.00000 -0.00001 -0.00058 -0.00058 0.09254 D4 3.02282 -0.00002 -0.00015 -0.00070 -0.00085 3.02197 D5 -0.02598 0.00001 0.00007 0.00021 0.00028 -0.02569 D6 -2.23609 0.00003 0.00003 0.00069 0.00072 -2.23537 D7 2.04697 0.00003 0.00007 0.00057 0.00064 2.04760 D8 3.04657 -0.00002 0.00010 -0.00106 -0.00097 3.04560 D9 0.83646 0.00000 0.00006 -0.00059 -0.00053 0.83593 D10 -1.16367 0.00000 0.00009 -0.00071 -0.00061 -1.16428 D11 -0.70316 -0.00001 -0.00005 0.00035 0.00030 -0.70286 D12 1.68692 -0.00002 -0.00001 0.00021 0.00019 1.68711 D13 2.66589 0.00001 0.00010 0.00050 0.00060 2.66649 D14 -1.22722 0.00000 0.00013 0.00036 0.00049 -1.22673 D15 -0.83419 0.00000 -0.00005 -0.00040 -0.00045 -0.83463 D16 1.45852 -0.00001 0.00000 -0.00032 -0.00032 1.45819 D17 3.09022 0.00000 -0.00009 -0.00042 -0.00051 3.08971 D18 -0.90027 -0.00001 -0.00003 -0.00035 -0.00038 -0.90065 D19 3.00682 0.00000 0.00011 -0.00044 -0.00033 3.00649 D20 0.76012 0.00001 0.00008 -0.00014 -0.00006 0.76006 D21 -1.23897 0.00002 0.00009 -0.00003 0.00006 -1.23890 D22 -0.95552 0.00000 0.00014 -0.00028 -0.00014 -0.95566 D23 3.08097 0.00001 0.00011 0.00002 0.00012 3.08110 D24 1.08188 0.00002 0.00013 0.00012 0.00025 1.08213 D25 0.48873 0.00002 -0.00007 0.00029 0.00023 0.48896 D26 2.68160 0.00001 -0.00003 -0.00002 -0.00005 2.68154 D27 -1.59866 0.00001 -0.00009 0.00015 0.00006 -1.59859 D28 2.63092 0.00002 -0.00005 0.00059 0.00054 2.63146 D29 -1.45939 0.00001 -0.00001 0.00027 0.00026 -1.45913 D30 0.54354 0.00001 -0.00007 0.00045 0.00038 0.54392 D31 -1.55711 0.00002 -0.00007 0.00067 0.00060 -1.55651 D32 0.63576 0.00001 -0.00003 0.00035 0.00032 0.63608 D33 2.63869 0.00001 -0.00009 0.00053 0.00044 2.63913 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001578 0.001800 YES RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-1.176227D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3621 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,12) 1.533 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4718 -DE/DX = 0.0001 ! ! R5 R(2,5) 1.091 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3678 -DE/DX = 0.0001 ! ! R7 R(3,7) 1.0947 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0944 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4907 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0968 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0955 -DE/DX = 0.0 ! ! R12 R(9,12) 1.6106 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1014 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0985 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.0804 -DE/DX = 0.0 ! ! A2 A(2,1,12) 126.4525 -DE/DX = 0.0 ! ! A3 A(6,1,12) 114.3525 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.5307 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.1384 -DE/DX = 0.0 ! ! A6 A(3,2,5) 127.033 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.285 -DE/DX = 0.0 ! ! A8 A(2,3,7) 115.7042 -DE/DX = 0.0 ! ! A9 A(4,3,7) 119.277 -DE/DX = 0.0 ! ! A10 A(3,4,8) 115.264 -DE/DX = 0.0 ! ! A11 A(3,4,9) 113.9132 -DE/DX = 0.0 ! ! A12 A(8,4,9) 111.92 -DE/DX = 0.0 ! ! A13 A(4,9,10) 117.6892 -DE/DX = 0.0 ! ! A14 A(4,9,11) 112.8691 -DE/DX = 0.0 ! ! A15 A(4,9,12) 96.7808 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.2583 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9188 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.5185 -DE/DX = 0.0 ! ! A19 A(1,12,9) 115.2383 -DE/DX = 0.0 ! ! A20 A(1,12,13) 109.5404 -DE/DX = 0.0 ! ! A21 A(1,12,14) 107.9307 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.4687 -DE/DX = 0.0 ! ! A23 A(9,12,14) 106.4363 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.6802 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -170.5404 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) -2.6811 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 5.3354 -DE/DX = 0.0 ! ! D4 D(12,1,2,5) 173.1947 -DE/DX = 0.0 ! ! D5 D(2,1,12,9) -1.4885 -DE/DX = 0.0 ! ! D6 D(2,1,12,13) -128.1183 -DE/DX = 0.0 ! ! D7 D(2,1,12,14) 117.2825 -DE/DX = 0.0 ! ! D8 D(6,1,12,9) 174.5555 -DE/DX = 0.0 ! ! D9 D(6,1,12,13) 47.9257 -DE/DX = 0.0 ! ! D10 D(6,1,12,14) -66.6735 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -40.288 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 96.6533 -DE/DX = 0.0 ! ! D13 D(5,2,3,4) 152.7441 -DE/DX = 0.0 ! ! D14 D(5,2,3,7) -70.3146 -DE/DX = 0.0 ! ! D15 D(2,3,4,8) -47.7953 -DE/DX = 0.0 ! ! D16 D(2,3,4,9) 83.5668 -DE/DX = 0.0 ! ! D17 D(7,3,4,8) 177.0564 -DE/DX = 0.0 ! ! D18 D(7,3,4,9) -51.5815 -DE/DX = 0.0 ! ! D19 D(3,4,9,10) 172.2781 -DE/DX = 0.0 ! ! D20 D(3,4,9,11) 43.5519 -DE/DX = 0.0 ! ! D21 D(3,4,9,12) -70.9875 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -54.7471 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 176.5267 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) 61.9873 -DE/DX = 0.0 ! ! D25 D(4,9,12,1) 28.0021 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) 153.6442 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) -91.5963 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) 150.7409 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -83.617 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 31.1425 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) -89.2157 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 36.4264 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 151.1859 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.809447 -1.444150 -0.236704 2 6 0 -3.080828 -0.398176 0.243308 3 6 0 -3.868133 0.375769 1.216633 4 6 0 -5.151213 0.470453 0.752385 5 1 0 -2.007087 -0.328757 0.063062 6 1 0 -3.312849 -2.200716 -0.848603 7 1 0 -3.696526 0.129336 2.269386 8 1 0 -5.247734 0.768974 -0.296101 9 6 0 -5.999202 -0.712478 1.074523 10 1 0 -7.070244 -0.648901 0.847002 11 1 0 -5.868739 -1.062022 2.104576 12 6 0 -5.283355 -1.740872 0.062529 13 1 0 -5.387168 -2.782270 0.405798 14 1 0 -5.838759 -1.683335 -0.883515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362115 0.000000 3 C 2.329751 1.471803 0.000000 4 C 2.538570 2.302210 1.367767 0.000000 5 H 2.140668 1.090975 2.300125 3.316539 0.000000 6 H 1.092439 2.120201 3.348405 3.616336 2.457718 7 H 2.961266 2.182280 1.094745 2.129264 2.816366 8 H 2.640097 2.519659 2.084771 1.094419 3.440320 9 C 2.655125 3.050674 2.397068 1.490699 4.136095 10 H 3.526987 4.042617 3.382321 2.223642 5.133479 11 H 3.141385 3.417230 2.618800 2.166043 4.429200 12 C 1.532968 2.585854 2.795529 2.320198 3.567632 13 H 2.166236 3.321070 3.596962 3.279635 4.190720 14 H 2.143288 3.244618 3.540325 2.790643 4.172840 6 7 8 9 10 6 H 0.000000 7 H 3.911292 0.000000 8 H 3.587213 3.065469 0.000000 9 C 3.623502 2.727392 2.153605 0.000000 10 H 4.404682 3.743100 2.576548 1.096785 0.000000 11 H 4.068227 2.482943 3.082441 1.095541 1.787672 12 C 2.219124 3.299382 2.535589 1.610641 2.236240 13 H 2.492895 3.848205 3.622628 2.259606 2.752938 14 H 2.578589 4.220867 2.590016 2.191397 2.362477 11 12 13 14 11 H 0.000000 12 C 2.230127 0.000000 13 H 2.465159 1.101418 0.000000 14 H 3.052149 1.098536 1.753261 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 -0.716396 1.126613 -0.040984 2 6 0 -1.543204 0.044290 -0.023018 3 6 0 -0.775046 -1.188163 0.216136 4 6 0 0.390545 -1.112235 -0.495495 5 1 0 -2.626701 0.162787 0.024095 6 1 0 -1.152804 2.128035 -0.052086 7 1 0 -0.747172 -1.536501 1.253609 8 1 0 0.280907 -0.804330 -1.539970 9 6 0 1.473034 -0.356479 0.196774 10 1 0 2.471710 -0.366424 -0.256530 11 1 0 1.556076 -0.609127 1.259545 12 6 0 0.814228 1.104979 0.040952 13 1 0 1.150084 1.785728 0.839014 14 1 0 1.208939 1.525798 -0.893872 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7420996 4.6281795 2.8891857 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20238 -10.20114 -10.20028 -10.19611 -10.17855 Alpha occ. eigenvalues -- -10.17219 -0.84578 -0.74275 -0.72702 -0.61020 Alpha occ. eigenvalues -- -0.57410 -0.52266 -0.47637 -0.44223 -0.42830 Alpha occ. eigenvalues -- -0.40096 -0.38665 -0.35417 -0.34745 -0.33639 Alpha occ. eigenvalues -- -0.25540 -0.19371 Alpha virt. eigenvalues -- -0.03813 0.02063 0.10283 0.12087 0.13438 Alpha virt. eigenvalues -- 0.15452 0.16629 0.17370 0.17997 0.19965 Alpha virt. eigenvalues -- 0.20838 0.22913 0.30370 0.34575 0.34695 Alpha virt. eigenvalues -- 0.40142 0.50659 0.53335 0.55077 0.56706 Alpha virt. eigenvalues -- 0.57187 0.58692 0.60140 0.61657 0.64847 Alpha virt. eigenvalues -- 0.66398 0.67220 0.68668 0.74761 0.75499 Alpha virt. eigenvalues -- 0.80371 0.84005 0.84836 0.85616 0.86845 Alpha virt. eigenvalues -- 0.88374 0.90598 0.91179 0.93018 0.93520 Alpha virt. eigenvalues -- 0.95818 1.03136 1.07581 1.11396 1.21640 Alpha virt. eigenvalues -- 1.28120 1.36574 1.46903 1.50586 1.58739 Alpha virt. eigenvalues -- 1.61439 1.66488 1.69636 1.78696 1.83698 Alpha virt. eigenvalues -- 1.87199 1.92897 1.95477 1.96925 2.01912 Alpha virt. eigenvalues -- 2.04347 2.09354 2.10122 2.15721 2.20730 Alpha virt. eigenvalues -- 2.31305 2.32453 2.33643 2.37399 2.38634 Alpha virt. eigenvalues -- 2.43304 2.55071 2.63400 2.65628 2.73278 Alpha virt. eigenvalues -- 2.76400 2.87715 2.95540 4.10964 4.19351 Alpha virt. eigenvalues -- 4.23142 4.43067 4.44732 4.53719 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.20238 -10.20114 -10.20028 -10.19611 -10.17855 1 1 C 1S 0.08489 0.98669 0.00468 -0.07029 0.00002 2 2S 0.00392 0.04889 0.00030 -0.00402 -0.00030 3 2PX -0.00016 0.00018 -0.00013 0.00017 -0.00006 4 2PY 0.00004 -0.00004 -0.00005 0.00027 0.00017 5 2PZ -0.00003 -0.00003 -0.00002 -0.00002 0.00004 6 3S 0.00427 -0.01513 -0.00084 0.00755 -0.00038 7 3PX 0.00331 -0.00115 0.00012 -0.00079 -0.00016 8 3PY -0.00074 0.00196 0.00071 -0.00290 -0.00080 9 3PZ 0.00015 -0.00016 -0.00003 0.00020 0.00001 10 4XX -0.00123 -0.00914 -0.00004 0.00037 0.00001 11 4YY -0.00088 -0.00905 -0.00001 0.00037 0.00006 12 4ZZ -0.00100 -0.00939 -0.00003 0.00054 -0.00015 13 4XY -0.00003 0.00015 0.00001 -0.00009 -0.00002 14 4XZ -0.00003 -0.00001 -0.00001 -0.00002 0.00001 15 4YZ -0.00002 -0.00001 -0.00001 -0.00002 0.00008 16 2 C 1S 0.00454 0.06971 0.00033 0.99037 -0.00045 17 2S 0.00020 0.00294 0.00008 0.04929 -0.00051 18 2PX -0.00006 -0.00022 -0.00001 0.00037 -0.00014 19 2PY -0.00010 -0.00025 0.00007 -0.00007 0.00002 20 2PZ -0.00001 0.00000 -0.00002 0.00008 0.00000 21 3S -0.00049 0.00437 -0.00044 -0.01665 0.00144 22 3PX -0.00093 0.00208 -0.00057 -0.00349 0.00165 23 3PY 0.00093 0.00116 0.00058 -0.00032 -0.00097 24 3PZ -0.00004 -0.00002 -0.00004 -0.00050 -0.00005 25 4XX -0.00008 -0.00085 -0.00005 -0.00904 0.00006 26 4YY 0.00002 -0.00099 0.00001 -0.00912 -0.00003 27 4ZZ -0.00008 -0.00080 0.00002 -0.00937 -0.00017 28 4XY 0.00001 -0.00006 0.00003 0.00004 -0.00011 29 4XZ 0.00001 0.00001 -0.00001 -0.00002 -0.00011 30 4YZ 0.00000 0.00002 -0.00001 -0.00001 0.00000 31 3 C 1S -0.00007 0.00030 -0.00030 0.00644 0.05443 32 2S -0.00006 -0.00015 -0.00070 0.00025 0.00261 33 2PX -0.00003 0.00002 -0.00006 0.00007 -0.00008 34 2PY 0.00000 -0.00005 -0.00004 -0.00021 0.00009 35 2PZ -0.00002 -0.00002 0.00000 0.00007 0.00018 36 3S 0.00062 -0.00070 0.00378 0.00310 0.00314 37 3PX -0.00038 -0.00023 0.00087 -0.00126 0.00236 38 3PY 0.00026 -0.00019 0.00085 0.00191 -0.00051 39 3PZ -0.00004 0.00051 -0.00053 0.00008 -0.00111 40 4XX 0.00000 -0.00005 -0.00009 -0.00033 -0.00065 41 4YY 0.00000 0.00006 -0.00018 -0.00040 -0.00058 42 4ZZ -0.00002 -0.00006 -0.00018 -0.00008 -0.00056 43 4XY -0.00003 0.00003 0.00008 0.00014 0.00010 44 4XZ -0.00003 0.00004 -0.00003 -0.00002 0.00014 45 4YZ 0.00000 0.00002 0.00000 0.00008 -0.00005 46 4 C 1S -0.00001 -0.00012 0.00629 -0.00004 0.99149 47 2S -0.00040 -0.00017 0.00026 -0.00031 0.05034 48 2PX -0.00005 0.00001 -0.00005 0.00006 -0.00019 49 2PY -0.00001 -0.00001 -0.00005 0.00004 0.00070 50 2PZ -0.00004 0.00000 -0.00010 0.00000 0.00019 51 3S 0.00111 0.00105 0.00312 0.00089 -0.01937 52 3PX 0.00000 -0.00029 0.00264 -0.00101 0.00119 53 3PY 0.00051 0.00029 0.00127 -0.00009 -0.00325 54 3PZ 0.00005 0.00034 0.00068 0.00033 -0.00182 55 4XX -0.00015 0.00004 -0.00033 0.00005 -0.00887 56 4YY 0.00010 0.00002 -0.00025 -0.00002 -0.00911 57 4ZZ -0.00015 -0.00001 -0.00017 -0.00004 -0.00896 58 4XY 0.00000 -0.00002 -0.00010 -0.00011 0.00005 59 4XZ 0.00001 -0.00003 -0.00012 -0.00007 -0.00006 60 4YZ 0.00000 0.00001 -0.00012 -0.00005 -0.00010 61 5 H 1S -0.00008 -0.00004 -0.00003 -0.00044 0.00005 62 2S -0.00025 0.00042 -0.00022 0.00124 0.00079 63 6 H 1S -0.00010 -0.00038 -0.00004 -0.00001 0.00004 64 2S 0.00055 0.00157 -0.00004 0.00014 0.00056 65 7 H 1S 0.00000 -0.00006 -0.00014 -0.00021 -0.00010 66 2S -0.00003 -0.00018 -0.00019 0.00033 0.00027 67 8 H 1S -0.00012 -0.00013 -0.00013 -0.00016 0.00016 68 2S -0.00002 0.00029 0.00016 0.00041 0.00266 69 9 C 1S 0.03040 -0.00729 0.99259 0.00005 -0.00646 70 2S 0.00129 -0.00029 0.05013 -0.00003 -0.00051 71 2PX 0.00004 0.00007 -0.00031 -0.00005 0.00004 72 2PY 0.00004 -0.00006 0.00008 0.00003 0.00005 73 2PZ 0.00000 -0.00003 -0.00004 0.00002 0.00003 74 3S 0.00356 -0.00137 -0.02049 0.00066 0.00493 75 3PX -0.00086 0.00051 0.00241 0.00020 -0.00191 76 3PY 0.00174 -0.00038 -0.00108 0.00002 -0.00123 77 3PZ -0.00005 0.00024 0.00063 -0.00041 -0.00041 78 4XX -0.00047 0.00009 -0.00876 -0.00003 -0.00012 79 4YY -0.00064 0.00011 -0.00902 0.00002 -0.00022 80 4ZZ -0.00039 0.00006 -0.00871 0.00001 -0.00009 81 4XY 0.00007 0.00003 0.00011 0.00000 -0.00012 82 4XZ -0.00002 -0.00001 -0.00007 0.00001 -0.00015 83 4YZ 0.00001 0.00000 -0.00002 0.00003 -0.00013 84 10 H 1S -0.00013 0.00004 0.00000 -0.00007 -0.00012 85 2S -0.00003 0.00007 0.00238 -0.00024 0.00019 86 11 H 1S -0.00023 0.00006 0.00011 0.00003 -0.00022 87 2S 0.00007 -0.00013 0.00282 0.00007 -0.00028 88 12 C 1S 0.98895 -0.08508 -0.03117 0.00149 0.00004 89 2S 0.04983 -0.00448 -0.00192 0.00013 -0.00051 90 2PX -0.00005 0.00024 -0.00003 0.00007 -0.00002 91 2PY -0.00001 0.00005 -0.00002 -0.00004 0.00006 92 2PZ -0.00011 -0.00003 -0.00004 -0.00002 0.00016 93 3S -0.01961 0.00562 0.00621 -0.00118 0.00162 94 3PX 0.00126 -0.00200 0.00109 0.00040 -0.00038 95 3PY 0.00096 -0.00101 -0.00258 0.00062 -0.00072 96 3PZ 0.00058 0.00017 0.00050 0.00019 -0.00147 97 4XX -0.00898 0.00028 0.00005 0.00004 -0.00013 98 4YY -0.00894 0.00066 -0.00003 0.00003 0.00007 99 4ZZ -0.00871 0.00065 0.00013 0.00000 -0.00017 100 4XY 0.00004 0.00008 0.00011 -0.00002 0.00009 101 4XZ -0.00001 -0.00004 -0.00003 0.00002 0.00001 102 4YZ 0.00005 0.00000 0.00000 -0.00001 0.00009 103 13 H 1S 0.00000 -0.00015 -0.00023 0.00001 0.00003 104 2S 0.00252 0.00004 -0.00033 -0.00015 0.00077 105 14 H 1S 0.00011 -0.00017 -0.00022 0.00007 -0.00017 106 2S 0.00307 0.00031 -0.00003 0.00000 -0.00083 6 7 8 9 10 O O O O O Eigenvalues -- -10.17219 -0.84578 -0.74275 -0.72702 -0.61020 1 1 C 1S 0.00008 -0.09096 -0.07853 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0.00072 0.00004 0.00001 103 13 H 1S 0.00000 -0.00029 -0.00005 -0.00190 -0.00009 104 2S -0.00013 -0.00470 -0.00070 -0.00970 -0.00059 105 14 H 1S 0.00000 -0.00027 -0.00015 -0.00158 0.00016 106 2S -0.00016 -0.00405 -0.00245 -0.00665 0.00016 76 77 78 79 80 76 3PY 0.08931 77 3PZ 0.00000 0.08318 78 4XX 0.00000 0.00000 0.00191 79 4YY 0.00000 0.00000 -0.00020 0.00152 80 4ZZ 0.00000 0.00000 -0.00023 -0.00012 0.00167 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S -0.00003 0.00999 0.00533 -0.00108 -0.00075 85 2S -0.00005 0.00878 0.00612 -0.00294 -0.00168 86 11 H 1S 0.00277 0.05767 -0.00106 -0.00089 0.00672 87 2S 0.00222 0.05666 -0.00275 -0.00178 0.00610 88 12 C 1S -0.00099 -0.00003 0.00000 -0.00005 0.00000 89 2S 0.01309 0.00033 -0.00019 0.00160 -0.00018 90 2PX 0.00809 0.00017 -0.00006 0.00102 -0.00004 91 2PY 0.02001 0.00050 -0.00030 0.00073 -0.00039 92 2PZ 0.00080 -0.00049 0.00002 0.00005 0.00001 93 3S 0.01257 0.00072 -0.00139 0.00362 -0.00094 94 3PX 0.00576 0.00025 -0.00031 0.00095 -0.00022 95 3PY 0.00782 0.00038 -0.00082 0.00097 -0.00087 96 3PZ 0.00062 -0.00125 0.00001 0.00005 -0.00003 97 4XX -0.00035 0.00000 0.00001 -0.00006 0.00000 98 4YY 0.00069 0.00006 0.00000 -0.00001 -0.00001 99 4ZZ -0.00097 -0.00003 -0.00001 0.00001 0.00001 100 4XY 0.00026 0.00001 0.00000 -0.00003 -0.00001 101 4XZ 0.00000 0.00007 0.00000 -0.00001 0.00000 102 4YZ 0.00000 0.00049 -0.00001 0.00000 0.00000 103 13 H 1S -0.00260 -0.00030 0.00000 0.00003 0.00000 104 2S -0.00674 -0.00085 0.00014 -0.00002 -0.00004 105 14 H 1S -0.00328 -0.00075 -0.00001 0.00004 0.00001 106 2S -0.00831 -0.00424 -0.00021 0.00004 0.00035 81 82 83 84 85 81 4XY 0.00082 82 4XZ 0.00000 0.00080 83 4YZ 0.00000 0.00000 0.00063 84 10 H 1S 0.00000 0.00238 0.00000 0.21606 85 2S 0.00000 0.00051 0.00000 0.11443 0.16517 86 11 H 1S 0.00001 0.00008 0.00085 -0.00049 -0.00717 87 2S 0.00000 0.00003 0.00018 -0.00679 -0.01812 88 12 C 1S -0.00003 0.00000 0.00000 0.00000 0.00014 89 2S 0.00068 0.00001 0.00003 -0.00010 -0.00232 90 2PX -0.00001 0.00000 0.00002 -0.00021 -0.00346 91 2PY 0.00151 0.00003 0.00008 -0.00018 -0.00354 92 2PZ 0.00003 0.00009 0.00068 -0.00001 -0.00014 93 3S 0.00050 0.00001 0.00000 -0.00306 -0.01391 94 3PX 0.00008 0.00000 0.00000 -0.00131 -0.00593 95 3PY 0.00036 0.00000 0.00001 -0.00166 -0.00755 96 3PZ 0.00001 0.00007 0.00051 -0.00007 -0.00012 97 4XX 0.00000 0.00000 0.00000 0.00003 0.00046 98 4YY -0.00003 0.00001 -0.00001 0.00000 -0.00018 99 4ZZ -0.00002 0.00000 0.00000 0.00000 -0.00007 100 4XY 0.00001 0.00000 0.00000 0.00003 0.00006 101 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 102 4YZ 0.00000 -0.00001 -0.00009 0.00000 0.00003 103 13 H 1S 0.00000 0.00000 0.00002 0.00000 0.00021 104 2S -0.00004 0.00000 0.00013 0.00023 0.00264 105 14 H 1S 0.00000 0.00000 0.00005 -0.00003 -0.00101 106 2S -0.00003 0.00001 0.00023 -0.00101 -0.00317 86 87 88 89 90 86 11 H 1S 0.21375 87 2S 0.10826 0.14680 88 12 C 1S 0.00000 0.00011 2.05175 89 2S -0.00009 -0.00187 -0.01220 0.30889 90 2PX -0.00003 -0.00031 0.00000 0.00000 0.37714 91 2PY -0.00017 -0.00342 0.00000 0.00000 0.00000 92 2PZ -0.00014 -0.00229 0.00000 0.00000 0.00000 93 3S -0.00178 -0.00743 -0.03631 0.24889 0.00000 94 3PX -0.00069 -0.00164 0.00000 0.00000 0.09910 95 3PY -0.00167 -0.00632 0.00000 0.00000 0.00000 96 3PZ -0.00105 -0.00437 0.00000 0.00000 0.00000 97 4XX 0.00000 -0.00002 -0.00126 -0.00329 0.00000 98 4YY 0.00000 -0.00017 -0.00129 -0.00281 0.00000 99 4ZZ 0.00001 0.00028 -0.00142 0.00023 0.00000 100 4XY 0.00000 -0.00003 0.00000 0.00000 0.00000 101 4XZ 0.00001 0.00002 0.00000 0.00000 0.00000 102 4YZ 0.00005 0.00027 0.00000 0.00000 0.00000 103 13 H 1S -0.00001 -0.00071 -0.00162 0.02731 0.00861 104 2S -0.00078 -0.00254 -0.00041 0.00889 0.00509 105 14 H 1S 0.00000 0.00031 -0.00168 0.02752 0.01266 106 2S 0.00034 0.00360 -0.00038 0.00861 0.00787 91 92 93 94 95 91 2PY 0.38171 92 2PZ 0.00000 0.40705 93 3S 0.00000 0.00000 0.36389 94 3PX 0.00000 0.00000 0.00000 0.08484 95 3PY 0.10822 0.00000 0.00000 0.00000 0.09991 96 3PZ 0.00000 0.10446 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00134 0.00000 0.00000 98 4YY 0.00000 0.00000 -0.00302 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00003 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.03578 0.05218 0.02766 0.00591 0.02542 104 2S 0.02348 0.03430 -0.01181 0.00491 0.02718 105 14 H 1S 0.01303 0.07106 0.03445 0.00858 0.00879 106 2S 0.00835 0.04578 0.00249 0.00810 0.00910 96 97 98 99 100 96 3PZ 0.08317 97 4XX 0.00000 0.00137 98 4YY 0.00000 -0.00014 0.00105 99 4ZZ 0.00000 -0.00017 0.00002 0.00107 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00081 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.03286 -0.00098 0.00073 0.00128 0.00069 104 2S 0.03325 -0.00193 0.00158 0.00132 0.00015 105 14 H 1S 0.04565 -0.00095 -0.00072 0.00366 0.00036 106 2S 0.04611 -0.00159 -0.00122 0.00358 0.00007 101 102 103 104 105 101 4XZ 0.00086 102 4YZ 0.00000 0.00146 103 13 H 1S 0.00078 0.00350 0.21381 104 2S 0.00022 0.00081 0.11238 0.15919 105 14 H 1S 0.00151 0.00205 -0.00048 -0.00787 0.21338 106 2S 0.00034 0.00048 -0.00742 -0.02180 0.10950 106 106 2S 0.14924 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71782 3 2PX 0.71737 4 2PY 0.75321 5 2PZ 0.53931 6 3S 0.53377 7 3PX 0.18302 8 3PY 0.22777 9 3PZ 0.41803 10 4XX 0.00208 11 4YY 0.01066 12 4ZZ -0.02450 13 4XY 0.01119 14 4XZ 0.00488 15 4YZ 0.00326 16 2 C 1S 1.99193 17 2S 0.71262 18 2PX 0.75050 19 2PY 0.71241 20 2PZ 0.56886 21 3S 0.54618 22 3PX 0.20135 23 3PY 0.21427 24 3PZ 0.42142 25 4XX 0.01587 26 4YY -0.00055 27 4ZZ -0.02418 28 4XY 0.01234 29 4XZ 0.00281 30 4YZ 0.00511 31 3 C 1S 1.99204 32 2S 0.69614 33 2PX 0.74946 34 2PY 0.62677 35 2PZ 0.68392 36 3S 0.55833 37 3PX 0.23128 38 3PY 0.35704 39 3PZ 0.25368 40 4XX -0.00673 41 4YY -0.00968 42 4ZZ 0.00695 43 4XY 0.00813 44 4XZ 0.00581 45 4YZ 0.00608 46 4 C 1S 1.99230 47 2S 0.70349 48 2PX 0.74628 49 2PY 0.55798 50 2PZ 0.73041 51 3S 0.59021 52 3PX 0.19100 53 3PY 0.40600 54 3PZ 0.21264 55 4XX -0.00271 56 4YY -0.01757 57 4ZZ 0.00824 58 4XY 0.00729 59 4XZ 0.00923 60 4YZ 0.00547 61 5 H 1S 0.53109 62 2S 0.34376 63 6 H 1S 0.53084 64 2S 0.33890 65 7 H 1S 0.52839 66 2S 0.34455 67 8 H 1S 0.53302 68 2S 0.33733 69 9 C 1S 1.99220 70 2S 0.68670 71 2PX 0.71743 72 2PY 0.63214 73 2PZ 0.72591 74 3S 0.61237 75 3PX 0.27920 76 3PY 0.28765 77 3PZ 0.32102 78 4XX 0.00799 79 4YY -0.00692 80 4ZZ 0.00713 81 4XY 0.00706 82 4XZ 0.00645 83 4YZ 0.00510 84 10 H 1S 0.53207 85 2S 0.33041 86 11 H 1S 0.52855 87 2S 0.32094 88 12 C 1S 1.99217 89 2S 0.68325 90 2PX 0.67884 91 2PY 0.67434 92 2PZ 0.71768 93 3S 0.61941 94 3PX 0.27251 95 3PY 0.30142 96 3PZ 0.33946 97 4XX -0.00078 98 4YY -0.00115 99 4ZZ 0.00472 100 4XY 0.00682 101 4XZ 0.00645 102 4YZ 0.01022 103 13 H 1S 0.52726 104 2S 0.32650 105 14 H 1S 0.52619 106 2S 0.31322 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947799 0.662577 -0.058240 -0.033809 -0.056407 0.343748 2 C 0.662577 4.921822 0.396139 -0.057753 0.347901 -0.039814 3 C -0.058240 0.396139 5.057267 0.602060 -0.040754 0.008009 4 C -0.033809 -0.057753 0.602060 5.049505 0.007688 0.003276 5 H -0.056407 0.347901 -0.040754 0.007688 0.613499 -0.003941 6 H 0.343748 -0.039814 0.008009 0.003276 -0.003941 0.603496 7 H -0.005374 -0.056178 0.361909 -0.042733 0.002618 -0.000200 8 H -0.002529 -0.009408 -0.056662 0.378488 0.000895 -0.000006 9 C -0.031183 -0.004251 -0.054899 0.376444 -0.000559 0.003557 10 H 0.002592 -0.000251 0.007331 -0.023814 0.000023 -0.000049 11 H -0.001583 0.000750 -0.002056 -0.034133 0.000011 -0.000053 12 C 0.393431 -0.030499 -0.066312 -0.088437 0.004012 -0.050716 13 H -0.036551 0.000130 0.003072 0.008419 -0.000032 0.001377 14 H -0.034666 -0.000225 0.002353 -0.004946 -0.000102 0.001059 7 8 9 10 11 12 1 C -0.005374 -0.002529 -0.031183 0.002592 -0.001583 0.393431 2 C -0.056178 -0.009408 -0.004251 -0.000251 0.000750 -0.030499 3 C 0.361909 -0.056662 -0.054899 0.007331 -0.002056 -0.066312 4 C -0.042733 0.378488 0.376444 -0.023814 -0.034133 -0.088437 5 H 0.002618 0.000895 -0.000559 0.000023 0.000011 0.004012 6 H -0.000200 -0.000006 0.003557 -0.000049 -0.000053 -0.050716 7 H 0.611564 0.007008 -0.012829 0.000248 0.006561 -0.000065 8 H 0.007008 0.622145 -0.071265 -0.000438 0.005926 -0.007023 9 C -0.012829 -0.071265 5.077620 0.344519 0.362088 0.355612 10 H 0.000248 -0.000438 0.344519 0.610080 -0.032563 -0.043058 11 H 0.006561 0.005926 0.362088 -0.032563 0.577077 -0.032747 12 C -0.000065 -0.007023 0.355612 -0.043058 -0.032747 5.160372 13 H 0.000468 0.000533 -0.030021 0.003082 -0.004034 0.347127 14 H -0.000059 0.002691 -0.033413 -0.005217 0.004239 0.363652 13 14 1 C -0.036551 -0.034666 2 C 0.000130 -0.000225 3 C 0.003072 0.002353 4 C 0.008419 -0.004946 5 H -0.000032 -0.000102 6 H 0.001377 0.001059 7 H 0.000468 -0.000059 8 H 0.000533 0.002691 9 C -0.030021 -0.033413 10 H 0.003082 -0.005217 11 H -0.004034 0.004239 12 C 0.347127 0.363652 13 H 0.597754 -0.037571 14 H -0.037571 0.581611 Mulliken charges: 1 1 C -0.089806 2 C -0.130940 3 C -0.159217 4 C -0.140254 5 H 0.125148 6 H 0.130257 7 H 0.127063 8 H 0.129646 9 C -0.281420 10 H 0.137514 11 H 0.150519 12 C -0.305350 13 H 0.146246 14 H 0.160594 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040452 2 C -0.005792 3 C -0.032155 4 C -0.010609 9 C 0.006613 12 C 0.001490 Electronic spatial extent (au): = 487.1311 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5377 Y= 1.5394 Z= 0.3981 Tot= 1.6785 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5876 YY= -38.3805 ZZ= -36.7057 XY= -0.4005 XZ= -0.3494 YZ= -1.0719 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3037 YY= -1.4892 ZZ= 0.1856 XY= -0.4005 XZ= -0.3494 YZ= -1.0719 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3865 YYY= 11.1453 ZZZ= 0.8739 XYY= 0.2740 XXY= 2.5629 XXZ= 0.4054 XZZ= 2.4707 YZZ= -0.6230 YYZ= 2.2567 XYZ= 0.1584 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -314.3099 YYYY= -273.0858 ZZZZ= -78.2114 XXXY= -3.1404 XXXZ= -2.3821 YYYX= -4.5104 YYYZ= -4.1831 ZZZX= -0.1433 ZZZY= -2.0056 XXYY= -101.0176 XXZZ= -69.4056 YYZZ= -56.7402 XXYZ= -1.3189 YYXZ= -0.1707 ZZXY= 1.9611 N-N= 2.207956726634D+02 E-N=-9.810190030500D+02 KE= 2.310152900970D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.202384 15.885665 2 O -10.201141 15.882003 3 O -10.200284 15.886516 4 O -10.196113 15.883209 5 O -10.178546 15.883183 6 O -10.172187 15.882876 7 O -0.845783 1.386536 8 O -0.742746 1.499809 9 O -0.727016 1.525678 10 O -0.610196 1.449390 11 O -0.574105 1.358859 12 O -0.522660 1.120032 13 O -0.476368 1.022861 14 O -0.442228 1.059657 15 O -0.428300 1.138027 16 O -0.400962 1.282311 17 O -0.386649 1.178489 18 O -0.354173 1.272830 19 O -0.347445 1.150178 20 O -0.336392 1.342345 21 O -0.255402 1.164774 22 O -0.193711 1.252418 23 V -0.038129 1.416212 24 V 0.020626 1.328226 25 V 0.102835 0.944207 26 V 0.120871 0.897186 27 V 0.134378 0.982956 28 V 0.154517 1.260235 29 V 0.166287 1.216162 30 V 0.173703 1.221299 31 V 0.179969 1.143997 32 V 0.199645 1.113658 33 V 0.208383 1.298614 34 V 0.229131 1.397561 35 V 0.303703 1.631100 36 V 0.345750 1.441445 37 V 0.346948 1.563303 38 V 0.401424 1.460628 39 V 0.506587 1.574858 40 V 0.533350 1.878891 41 V 0.550769 2.061374 42 V 0.567056 1.871725 43 V 0.571875 2.175257 44 V 0.586923 1.861812 45 V 0.601398 2.107440 46 V 0.616571 2.059923 47 V 0.648470 2.262573 48 V 0.663982 2.256611 49 V 0.672200 2.399128 50 V 0.686679 2.515067 51 V 0.747613 2.195576 52 V 0.754990 2.245877 53 V 0.803712 2.585758 54 V 0.840052 2.675548 55 V 0.848358 2.705376 56 V 0.856155 2.622998 57 V 0.868447 2.506821 58 V 0.883740 2.592676 59 V 0.905979 2.602343 60 V 0.911786 2.489865 61 V 0.930179 2.408817 62 V 0.935196 2.490092 63 V 0.958176 2.606620 64 V 1.031364 2.278738 65 V 1.075814 2.068986 66 V 1.113961 2.193115 67 V 1.216400 2.330559 68 V 1.281196 2.391789 69 V 1.365735 2.452102 70 V 1.469035 2.589863 71 V 1.505864 2.690065 72 V 1.587386 2.663681 73 V 1.614385 2.795709 74 V 1.664880 2.806576 75 V 1.696359 2.994781 76 V 1.786959 2.986493 77 V 1.836981 3.152502 78 V 1.871991 3.088258 79 V 1.928972 3.221288 80 V 1.954770 3.225164 81 V 1.969252 3.349226 82 V 2.019119 3.404152 83 V 2.043467 3.406981 84 V 2.093541 3.416950 85 V 2.101222 3.451507 86 V 2.157212 3.514706 87 V 2.207304 3.579124 88 V 2.313048 3.675632 89 V 2.324534 3.678153 90 V 2.336433 3.713398 91 V 2.373987 3.804745 92 V 2.386336 3.838115 93 V 2.433041 3.826291 94 V 2.550709 4.059209 95 V 2.634002 4.063136 96 V 2.656283 4.074164 97 V 2.732785 4.538514 98 V 2.764003 4.537411 99 V 2.877148 4.690339 100 V 2.955397 4.587823 101 V 4.109641 10.142914 102 V 4.193505 10.256886 103 V 4.231420 10.320164 104 V 4.430675 10.327007 105 V 4.447317 10.369306 106 V 4.537188 10.365366 Total kinetic energy from orbitals= 2.310152900970D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RB3LYP|6-31G(d)|C6H8|JR3915|23-Jan -2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral= grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-3.8094469 845,-1.4441499149,-0.2367039401|C,-3.0808278228,-0.3981764161,0.243307 9222|C,-3.8681326469,0.3757692899,1.2166330357|C,-5.1512130685,0.47045 27596,0.7523852375|H,-2.0070872293,-0.3287572081,0.0630619142|H,-3.312 8489307,-2.2007158472,-0.8486034994|H,-3.6965260595,0.1293363607,2.269 385686|H,-5.2477335079,0.7689737451,-0.2961006749|C,-5.9992024825,-0.7 12477589,1.0745232161|H,-7.0702438505,-0.6489010234,0.8470023568|H,-5. 8687394642,-1.0620219731,2.1045755997|C,-5.2833552969,-1.740871978,0.0 625285724|H,-5.3871676392,-2.7822700615,0.405798418|H,-5.8387590065,-1 .683334754,-0.8835150841||Version=EM64W-G09RevD.01|State=1-A|HF=-233.3 213027|RMSD=9.477e-009|RMSF=2.805e-005|Dipole=-0.1271864,-0.6263027,-0 .1663336|Quadrupole=1.0457593,-1.5361595,0.4904002,0.0373189,0.0199527 ,-0.1861539|PG=C01 [X(C6H8)]||@ ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 11 minutes 42.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 20:32:19 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\cyclohexadiene_631G_optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.8094469845,-1.4441499149,-0.2367039401 C,0,-3.0808278228,-0.3981764161,0.2433079222 C,0,-3.8681326469,0.3757692899,1.2166330357 C,0,-5.1512130685,0.4704527596,0.7523852375 H,0,-2.0070872293,-0.3287572081,0.0630619142 H,0,-3.3128489307,-2.2007158472,-0.8486034994 H,0,-3.6965260595,0.1293363607,2.269385686 H,0,-5.2477335079,0.7689737451,-0.2961006749 C,0,-5.9992024825,-0.712477589,1.0745232161 H,0,-7.0702438505,-0.6489010234,0.8470023568 H,0,-5.8687394642,-1.0620219731,2.1045755997 C,0,-5.2833552969,-1.740871978,0.0625285724 H,0,-5.3871676392,-2.7822700615,0.405798418 H,0,-5.8387590065,-1.683334754,-0.8835150841 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3621 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0924 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.533 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4718 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.091 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3678 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0947 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0944 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4907 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0968 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0955 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.6106 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1014 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0985 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.0804 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 126.4525 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 114.3525 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 110.5307 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 121.1384 calculate D2E/DX2 analytically ! ! A6 A(3,2,5) 127.033 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.285 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 115.7042 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 119.277 calculate D2E/DX2 analytically ! ! A10 A(3,4,8) 115.264 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 113.9132 calculate D2E/DX2 analytically ! ! A12 A(8,4,9) 111.92 calculate D2E/DX2 analytically ! ! A13 A(4,9,10) 117.6892 calculate D2E/DX2 analytically ! ! A14 A(4,9,11) 112.8691 calculate D2E/DX2 analytically ! ! A15 A(4,9,12) 96.7808 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 109.2583 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.9188 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.5185 calculate D2E/DX2 analytically ! ! A19 A(1,12,9) 115.2383 calculate D2E/DX2 analytically ! ! A20 A(1,12,13) 109.5404 calculate D2E/DX2 analytically ! ! A21 A(1,12,14) 107.9307 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 111.4687 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 106.4363 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.6802 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -170.5404 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) -2.6811 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 5.3354 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,5) 173.1947 calculate D2E/DX2 analytically ! ! D5 D(2,1,12,9) -1.4885 calculate D2E/DX2 analytically ! ! D6 D(2,1,12,13) -128.1183 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,14) 117.2825 calculate D2E/DX2 analytically ! ! D8 D(6,1,12,9) 174.5555 calculate D2E/DX2 analytically ! ! D9 D(6,1,12,13) 47.9257 calculate D2E/DX2 analytically ! ! D10 D(6,1,12,14) -66.6735 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -40.288 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 96.6533 calculate D2E/DX2 analytically ! ! D13 D(5,2,3,4) 152.7441 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,7) -70.3146 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,8) -47.7953 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,9) 83.5668 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,8) 177.0564 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,9) -51.5815 calculate D2E/DX2 analytically ! ! D19 D(3,4,9,10) 172.2781 calculate D2E/DX2 analytically ! ! D20 D(3,4,9,11) 43.5519 calculate D2E/DX2 analytically ! ! D21 D(3,4,9,12) -70.9875 calculate D2E/DX2 analytically ! ! D22 D(8,4,9,10) -54.7471 calculate D2E/DX2 analytically ! ! D23 D(8,4,9,11) 176.5267 calculate D2E/DX2 analytically ! ! D24 D(8,4,9,12) 61.9873 calculate D2E/DX2 analytically ! ! D25 D(4,9,12,1) 28.0021 calculate D2E/DX2 analytically ! ! D26 D(4,9,12,13) 153.6442 calculate D2E/DX2 analytically ! ! D27 D(4,9,12,14) -91.5963 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,1) 150.7409 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) -83.617 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) 31.1425 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,1) -89.2157 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 36.4264 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) 151.1859 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.809447 -1.444150 -0.236704 2 6 0 -3.080828 -0.398176 0.243308 3 6 0 -3.868133 0.375769 1.216633 4 6 0 -5.151213 0.470453 0.752385 5 1 0 -2.007087 -0.328757 0.063062 6 1 0 -3.312849 -2.200716 -0.848603 7 1 0 -3.696526 0.129336 2.269386 8 1 0 -5.247734 0.768974 -0.296101 9 6 0 -5.999202 -0.712478 1.074523 10 1 0 -7.070244 -0.648901 0.847002 11 1 0 -5.868739 -1.062022 2.104576 12 6 0 -5.283355 -1.740872 0.062529 13 1 0 -5.387168 -2.782270 0.405798 14 1 0 -5.838759 -1.683335 -0.883515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362115 0.000000 3 C 2.329751 1.471803 0.000000 4 C 2.538570 2.302210 1.367767 0.000000 5 H 2.140668 1.090975 2.300125 3.316539 0.000000 6 H 1.092439 2.120201 3.348405 3.616336 2.457718 7 H 2.961266 2.182280 1.094745 2.129264 2.816366 8 H 2.640097 2.519659 2.084771 1.094419 3.440320 9 C 2.655125 3.050674 2.397068 1.490699 4.136095 10 H 3.526987 4.042617 3.382321 2.223642 5.133479 11 H 3.141385 3.417230 2.618800 2.166043 4.429200 12 C 1.532968 2.585854 2.795529 2.320198 3.567632 13 H 2.166236 3.321070 3.596962 3.279635 4.190720 14 H 2.143288 3.244618 3.540325 2.790643 4.172840 6 7 8 9 10 6 H 0.000000 7 H 3.911292 0.000000 8 H 3.587213 3.065469 0.000000 9 C 3.623502 2.727392 2.153605 0.000000 10 H 4.404682 3.743100 2.576548 1.096785 0.000000 11 H 4.068227 2.482943 3.082441 1.095541 1.787672 12 C 2.219124 3.299382 2.535589 1.610641 2.236240 13 H 2.492895 3.848205 3.622628 2.259606 2.752938 14 H 2.578589 4.220867 2.590016 2.191397 2.362477 11 12 13 14 11 H 0.000000 12 C 2.230127 0.000000 13 H 2.465159 1.101418 0.000000 14 H 3.052149 1.098536 1.753261 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 -0.716396 1.126613 -0.040984 2 6 0 -1.543204 0.044290 -0.023018 3 6 0 -0.775046 -1.188163 0.216136 4 6 0 0.390545 -1.112235 -0.495495 5 1 0 -2.626701 0.162787 0.024095 6 1 0 -1.152804 2.128035 -0.052086 7 1 0 -0.747172 -1.536501 1.253609 8 1 0 0.280907 -0.804330 -1.539970 9 6 0 1.473034 -0.356479 0.196774 10 1 0 2.471710 -0.366424 -0.256530 11 1 0 1.556076 -0.609127 1.259545 12 6 0 0.814228 1.104979 0.040952 13 1 0 1.150084 1.785728 0.839014 14 1 0 1.208939 1.525798 -0.893872 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7420996 4.6281795 2.8891857 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.353792008242 2.128989681153 -0.077448611768 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 -1.353792008242 2.128989681153 -0.077448611768 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 -1.353792008242 2.128989681153 -0.077448611768 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.353792008242 2.128989681153 -0.077448611768 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.916233631601 0.083695902861 -0.043497448817 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.916233631601 0.083695902861 -0.043497448817 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.916233631601 0.083695902861 -0.043497448817 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.916233631601 0.083695902861 -0.043497448817 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.464624594507 -2.245302901773 0.408438184641 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.464624594507 -2.245302901773 0.408438184641 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.464624594507 -2.245302901773 0.408438184641 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.464624594507 -2.245302901773 0.408438184641 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.738023644591 -2.101819097720 -0.936348976216 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 0.738023644591 -2.101819097720 -0.936348976216 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 0.738023644591 -2.101819097720 -0.936348976216 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.738023644591 -2.101819097720 -0.936348976216 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -4.963745826904 0.307623431678 0.045532550854 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -4.963745826904 0.307623431678 0.045532550854 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -2.178483951832 4.021404256094 -0.098428742481 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 64 - 64 -2.178483951832 4.021404256094 -0.098428742481 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.411949993234 -2.903566878895 2.368977467839 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -1.411949993234 -2.903566878895 2.368977467839 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 0.530837342531 -1.519964222814 -2.910120701592 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 0.530837342531 -1.519964222814 -2.910120701592 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 2.783629904907 -0.673647136813 0.371848245496 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 C9 Shell 26 SP 3 bf 70 - 73 2.783629904907 -0.673647136813 0.371848245496 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 C9 Shell 27 SP 1 bf 74 - 77 2.783629904907 -0.673647136813 0.371848245496 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 2.783629904907 -0.673647136813 0.371848245496 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 4.670854775077 -0.692440429213 -0.484770886799 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 4.670854775077 -0.692440429213 -0.484770886799 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 2.940557445917 -1.151083780942 2.380194578949 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 2.940557445917 -1.151083780942 2.380194578949 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 1.538667156761 2.088108513751 0.077388955441 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 C12 Shell 34 SP 3 bf 89 - 92 1.538667156761 2.088108513751 0.077388955441 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 C12 Shell 35 SP 1 bf 93 - 96 1.538667156761 2.088108513751 0.077388955441 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 1.538667156761 2.088108513751 0.077388955441 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.173343742276 3.374537466512 1.585507158765 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.173343742276 3.374537466512 1.585507158765 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.284563634709 2.883340388816 -1.689173518195 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 2.284563634709 2.883340388816 -1.689173518195 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 220.7956726634 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 2.91D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 2\cyclohexadiene_631G_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.321302719 A.U. after 1 cycles NFock= 1 Conv=0.58D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 9.58D+01 6.55D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 2.36D+01 9.48D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 3.01D-01 7.86D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 5.31D-04 3.88D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 5.73D-07 8.37D-05. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 3.46D-10 2.79D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 2.08D-13 5.46D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 60.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20238 -10.20114 -10.20028 -10.19611 -10.17855 Alpha occ. eigenvalues -- -10.17219 -0.84578 -0.74275 -0.72702 -0.61020 Alpha occ. eigenvalues -- -0.57410 -0.52266 -0.47637 -0.44223 -0.42830 Alpha occ. eigenvalues -- -0.40096 -0.38665 -0.35417 -0.34744 -0.33639 Alpha occ. eigenvalues -- -0.25540 -0.19371 Alpha virt. eigenvalues -- -0.03813 0.02063 0.10283 0.12087 0.13438 Alpha virt. eigenvalues -- 0.15452 0.16629 0.17370 0.17997 0.19965 Alpha virt. eigenvalues -- 0.20838 0.22913 0.30370 0.34575 0.34695 Alpha virt. eigenvalues -- 0.40142 0.50659 0.53335 0.55077 0.56706 Alpha virt. eigenvalues -- 0.57187 0.58692 0.60140 0.61657 0.64847 Alpha virt. eigenvalues -- 0.66398 0.67220 0.68668 0.74761 0.75499 Alpha virt. eigenvalues -- 0.80371 0.84005 0.84836 0.85616 0.86845 Alpha virt. eigenvalues -- 0.88374 0.90598 0.91179 0.93018 0.93520 Alpha virt. eigenvalues -- 0.95818 1.03136 1.07581 1.11396 1.21640 Alpha virt. eigenvalues -- 1.28120 1.36574 1.46903 1.50586 1.58739 Alpha virt. eigenvalues -- 1.61439 1.66488 1.69636 1.78696 1.83698 Alpha virt. eigenvalues -- 1.87199 1.92897 1.95477 1.96925 2.01912 Alpha virt. eigenvalues -- 2.04347 2.09354 2.10122 2.15721 2.20730 Alpha virt. eigenvalues -- 2.31305 2.32453 2.33643 2.37399 2.38634 Alpha virt. eigenvalues -- 2.43304 2.55071 2.63400 2.65628 2.73278 Alpha virt. eigenvalues -- 2.76400 2.87715 2.95540 4.10964 4.19351 Alpha virt. eigenvalues -- 4.23142 4.43068 4.44732 4.53719 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.20238 -10.20114 -10.20028 -10.19611 -10.17855 1 1 C 1S 0.08490 0.98669 0.00468 -0.07028 0.00002 2 2S 0.00392 0.04889 0.00030 -0.00402 -0.00030 3 2PX -0.00016 0.00018 -0.00013 0.00017 -0.00006 4 2PY 0.00004 -0.00004 -0.00005 0.00027 0.00017 5 2PZ -0.00003 -0.00003 -0.00002 -0.00002 0.00004 6 3S 0.00427 -0.01513 -0.00084 0.00755 -0.00038 7 3PX 0.00331 -0.00115 0.00012 -0.00079 -0.00016 8 3PY -0.00074 0.00196 0.00071 -0.00290 -0.00080 9 3PZ 0.00015 -0.00016 -0.00003 0.00020 0.00001 10 4XX -0.00123 -0.00914 -0.00004 0.00037 0.00001 11 4YY -0.00088 -0.00905 -0.00001 0.00037 0.00006 12 4ZZ -0.00100 -0.00939 -0.00003 0.00054 -0.00015 13 4XY -0.00003 0.00015 0.00001 -0.00009 -0.00002 14 4XZ -0.00003 -0.00001 -0.00001 -0.00002 0.00001 15 4YZ -0.00002 -0.00001 -0.00001 -0.00002 0.00008 16 2 C 1S 0.00454 0.06971 0.00033 0.99037 -0.00045 17 2S 0.00020 0.00294 0.00008 0.04929 -0.00051 18 2PX -0.00006 -0.00022 -0.00001 0.00037 -0.00014 19 2PY -0.00010 -0.00025 0.00007 -0.00007 0.00002 20 2PZ -0.00001 0.00000 -0.00002 0.00008 0.00000 21 3S -0.00049 0.00437 -0.00044 -0.01665 0.00144 22 3PX -0.00093 0.00208 -0.00057 -0.00349 0.00165 23 3PY 0.00093 0.00116 0.00058 -0.00032 -0.00097 24 3PZ -0.00004 -0.00002 -0.00004 -0.00050 -0.00005 25 4XX -0.00008 -0.00085 -0.00005 -0.00904 0.00006 26 4YY 0.00002 -0.00099 0.00001 -0.00912 -0.00003 27 4ZZ -0.00008 -0.00080 0.00002 -0.00937 -0.00017 28 4XY 0.00001 -0.00006 0.00003 0.00004 -0.00011 29 4XZ 0.00001 0.00001 -0.00001 -0.00002 -0.00011 30 4YZ 0.00000 0.00002 -0.00001 -0.00001 0.00000 31 3 C 1S -0.00007 0.00030 -0.00030 0.00644 0.05443 32 2S -0.00006 -0.00015 -0.00070 0.00025 0.00261 33 2PX -0.00003 0.00002 -0.00006 0.00007 -0.00008 34 2PY 0.00000 -0.00005 -0.00004 -0.00021 0.00009 35 2PZ -0.00002 -0.00002 0.00000 0.00007 0.00018 36 3S 0.00062 -0.00070 0.00378 0.00310 0.00314 37 3PX -0.00038 -0.00023 0.00087 -0.00126 0.00236 38 3PY 0.00026 -0.00019 0.00085 0.00191 -0.00051 39 3PZ -0.00004 0.00051 -0.00053 0.00008 -0.00111 40 4XX 0.00000 -0.00005 -0.00009 -0.00033 -0.00065 41 4YY 0.00000 0.00006 -0.00018 -0.00040 -0.00058 42 4ZZ -0.00002 -0.00006 -0.00018 -0.00008 -0.00056 43 4XY -0.00003 0.00003 0.00008 0.00014 0.00010 44 4XZ -0.00003 0.00004 -0.00003 -0.00002 0.00014 45 4YZ 0.00000 0.00002 0.00000 0.00008 -0.00005 46 4 C 1S -0.00001 -0.00012 0.00629 -0.00004 0.99149 47 2S -0.00040 -0.00017 0.00026 -0.00031 0.05034 48 2PX -0.00005 0.00001 -0.00005 0.00006 -0.00019 49 2PY -0.00001 -0.00001 -0.00005 0.00004 0.00070 50 2PZ -0.00004 0.00000 -0.00010 0.00000 0.00019 51 3S 0.00111 0.00105 0.00312 0.00089 -0.01937 52 3PX 0.00000 -0.00029 0.00264 -0.00101 0.00119 53 3PY 0.00051 0.00029 0.00127 -0.00009 -0.00325 54 3PZ 0.00005 0.00034 0.00068 0.00033 -0.00182 55 4XX -0.00015 0.00004 -0.00033 0.00005 -0.00887 56 4YY 0.00010 0.00002 -0.00025 -0.00002 -0.00911 57 4ZZ -0.00015 -0.00001 -0.00017 -0.00004 -0.00896 58 4XY 0.00000 -0.00002 -0.00010 -0.00011 0.00005 59 4XZ 0.00001 -0.00003 -0.00012 -0.00007 -0.00006 60 4YZ 0.00000 0.00001 -0.00012 -0.00005 -0.00010 61 5 H 1S -0.00008 -0.00004 -0.00003 -0.00044 0.00005 62 2S -0.00025 0.00042 -0.00022 0.00124 0.00079 63 6 H 1S -0.00010 -0.00038 -0.00004 -0.00001 0.00004 64 2S 0.00055 0.00157 -0.00004 0.00014 0.00056 65 7 H 1S 0.00000 -0.00006 -0.00014 -0.00021 -0.00010 66 2S -0.00003 -0.00018 -0.00019 0.00033 0.00027 67 8 H 1S -0.00012 -0.00013 -0.00013 -0.00016 0.00016 68 2S -0.00002 0.00029 0.00016 0.00041 0.00266 69 9 C 1S 0.03041 -0.00729 0.99259 0.00005 -0.00646 70 2S 0.00129 -0.00029 0.05013 -0.00003 -0.00051 71 2PX 0.00004 0.00007 -0.00031 -0.00005 0.00004 72 2PY 0.00004 -0.00006 0.00008 0.00003 0.00005 73 2PZ 0.00000 -0.00003 -0.00004 0.00002 0.00003 74 3S 0.00356 -0.00137 -0.02049 0.00066 0.00493 75 3PX -0.00086 0.00051 0.00241 0.00020 -0.00191 76 3PY 0.00174 -0.00038 -0.00108 0.00002 -0.00123 77 3PZ -0.00005 0.00024 0.00063 -0.00041 -0.00041 78 4XX -0.00047 0.00009 -0.00876 -0.00003 -0.00012 79 4YY -0.00064 0.00011 -0.00902 0.00002 -0.00022 80 4ZZ -0.00039 0.00006 -0.00871 0.00001 -0.00009 81 4XY 0.00007 0.00003 0.00011 0.00000 -0.00012 82 4XZ -0.00002 -0.00001 -0.00007 0.00001 -0.00015 83 4YZ 0.00001 0.00000 -0.00002 0.00003 -0.00013 84 10 H 1S -0.00013 0.00004 0.00000 -0.00007 -0.00012 85 2S -0.00003 0.00007 0.00238 -0.00024 0.00019 86 11 H 1S -0.00023 0.00006 0.00011 0.00003 -0.00022 87 2S 0.00007 -0.00013 0.00282 0.00007 -0.00028 88 12 C 1S 0.98895 -0.08508 -0.03117 0.00149 0.00004 89 2S 0.04983 -0.00448 -0.00192 0.00013 -0.00051 90 2PX -0.00005 0.00024 -0.00003 0.00007 -0.00002 91 2PY -0.00001 0.00005 -0.00002 -0.00004 0.00006 92 2PZ -0.00011 -0.00003 -0.00004 -0.00002 0.00016 93 3S -0.01961 0.00562 0.00621 -0.00118 0.00162 94 3PX 0.00126 -0.00200 0.00109 0.00040 -0.00038 95 3PY 0.00096 -0.00101 -0.00258 0.00062 -0.00072 96 3PZ 0.00058 0.00017 0.00050 0.00019 -0.00147 97 4XX -0.00898 0.00028 0.00005 0.00004 -0.00013 98 4YY -0.00894 0.00066 -0.00003 0.00003 0.00007 99 4ZZ -0.00871 0.00065 0.00013 0.00000 -0.00017 100 4XY 0.00004 0.00008 0.00011 -0.00002 0.00009 101 4XZ -0.00001 -0.00004 -0.00003 0.00002 0.00001 102 4YZ 0.00005 0.00000 0.00000 -0.00001 0.00009 103 13 H 1S 0.00000 -0.00015 -0.00023 0.00001 0.00003 104 2S 0.00252 0.00004 -0.00033 -0.00015 0.00077 105 14 H 1S 0.00011 -0.00017 -0.00022 0.00007 -0.00017 106 2S 0.00307 0.00031 -0.00003 0.00000 -0.00083 6 7 8 9 10 O O O O O Eigenvalues -- -10.17219 -0.84578 -0.74275 -0.72702 -0.61020 1 1 C 1S 0.00008 -0.09096 -0.07853 -0.10906 -0.02129 2 2S -0.00039 0.17402 0.15480 0.21555 0.04448 3 2PX 0.00001 0.00786 -0.09617 0.04512 -0.16450 4 2PY 0.00012 -0.05358 -0.06104 0.03187 -0.06238 5 2PZ -0.00004 0.00308 0.00252 0.00404 0.00048 6 3S 0.00130 0.11207 0.11555 0.16571 0.04233 7 3PX 0.00019 0.00654 -0.01098 0.00857 -0.04314 8 3PY -0.00146 -0.00219 -0.00429 0.01713 -0.01200 9 3PZ 0.00023 0.00040 -0.00014 0.00045 -0.00009 10 4XX 0.00000 0.00261 -0.00577 0.00669 -0.00573 11 4YY 0.00010 0.00330 0.00613 -0.00239 0.00356 12 4ZZ -0.00017 -0.00989 -0.00778 -0.01045 -0.00160 13 4XY 0.00001 0.00145 0.00560 -0.00080 0.00355 14 4XZ 0.00004 0.00025 -0.00051 0.00083 -0.00034 15 4YZ -0.00007 -0.00032 -0.00054 -0.00010 -0.00033 16 2 C 1S -0.00664 -0.09244 -0.12672 -0.00455 -0.07813 17 2S -0.00047 0.17784 0.24934 0.01017 0.16027 18 2PX -0.00013 0.06881 0.03984 -0.00210 -0.05083 19 2PY 0.00012 0.00305 0.03074 0.10464 0.11254 20 2PZ -0.00002 0.00616 0.01058 -0.00520 0.00013 21 3S 0.00367 0.11454 0.18720 0.00845 0.13035 22 3PX 0.00099 0.00425 -0.00331 -0.00317 -0.03321 23 3PY -0.00197 0.00340 0.00774 0.02052 0.02606 24 3PZ 0.00037 -0.00031 0.00245 0.00180 0.00309 25 4XX -0.00011 0.00381 0.00178 -0.00023 0.00135 26 4YY -0.00033 0.00132 0.00029 -0.00106 -0.00432 27 4ZZ -0.00005 -0.00983 -0.01236 -0.00042 -0.00662 28 4XY 0.00012 -0.00106 0.00090 0.01099 0.00604 29 4XZ 0.00003 0.00035 0.00028 -0.00024 -0.00053 30 4YZ 0.00006 -0.00110 -0.00124 0.00098 0.00031 31 3 C 1S 0.99142 -0.09543 -0.04869 0.10608 0.07776 32 2S 0.04998 0.17830 0.09268 -0.20649 -0.15883 33 2PX 0.00035 0.03843 -0.05862 -0.06581 -0.06740 34 2PY 0.00054 0.05917 0.05814 -0.01011 0.02785 35 2PZ 0.00003 -0.02618 0.00032 0.02719 0.01849 36 3S -0.01757 0.11906 0.07863 -0.15846 -0.11982 37 3PX -0.00154 0.00470 -0.00961 -0.01106 -0.00520 38 3PY -0.00266 0.01070 0.01309 0.00134 0.01633 39 3PZ 0.00046 0.00417 0.00109 -0.00634 -0.00754 40 4XX -0.00902 -0.00043 -0.00617 -0.00030 0.00339 41 4YY -0.00922 -0.00048 0.00560 0.00892 0.00909 42 4ZZ -0.00900 -0.00343 -0.00218 -0.00001 -0.00318 43 4XY -0.00007 -0.00151 -0.00685 0.00065 -0.00204 44 4XZ -0.00009 -0.00409 0.00166 0.00538 0.00444 45 4YZ -0.00005 -0.00445 -0.00291 0.00394 0.00244 46 4 C 1S -0.05465 -0.10007 0.04973 0.10260 0.03243 47 2S -0.00275 0.18332 -0.09828 -0.19984 -0.06359 48 2PX 0.00016 -0.02850 -0.08394 0.06487 0.14829 49 2PY 0.00004 0.04860 -0.03808 -0.00098 0.03231 50 2PZ -0.00015 0.04185 -0.01648 -0.03972 0.00129 51 3S 0.00334 0.14268 -0.06725 -0.15665 -0.07014 52 3PX -0.00246 -0.00460 -0.01284 0.01016 0.03674 53 3PY -0.00067 0.01964 -0.00437 -0.00516 0.00378 54 3PZ 0.00040 0.00181 0.00008 0.00339 0.00162 55 4XX 0.00028 0.00056 0.00229 -0.00123 0.00231 56 4YY 0.00049 -0.00475 0.00041 0.01052 0.00386 57 4ZZ 0.00045 -0.00142 -0.00077 -0.00100 -0.00028 58 4XY -0.00010 0.00161 -0.00780 -0.00090 0.00417 59 4XZ 0.00009 -0.00160 -0.00669 0.00424 0.00968 60 4YZ -0.00001 0.00199 -0.00203 0.00159 0.00394 61 5 H 1S -0.00008 0.03262 0.06985 0.00688 0.08754 62 2S 0.00008 0.00073 0.01273 0.00077 0.03108 63 6 H 1S 0.00004 0.03604 0.04506 0.07688 0.01986 64 2S 0.00066 0.00351 0.01030 0.01850 0.00614 65 7 H 1S -0.00009 0.03970 0.02353 -0.05876 -0.05671 66 2S 0.00244 0.00105 0.00215 -0.00979 -0.01649 67 8 H 1S -0.00002 0.04798 -0.02638 -0.05204 -0.02741 68 2S -0.00011 -0.00079 -0.00566 -0.00512 -0.00876 69 9 C 1S 0.00037 -0.08236 0.12750 0.00823 -0.11611 70 2S -0.00075 0.15614 -0.24533 -0.01663 0.23665 71 2PX 0.00019 -0.05198 0.01861 0.02644 0.07406 72 2PY -0.00001 0.00597 -0.01199 0.07615 -0.04977 73 2PZ -0.00010 -0.01683 0.01487 0.01181 0.02182 74 3S 0.00368 0.10627 -0.22324 -0.01408 0.23376 75 3PX -0.00238 -0.00568 0.00559 0.00859 0.03309 76 3PY 0.00008 0.00292 -0.00667 0.01909 -0.01472 77 3PZ 0.00018 0.00148 0.00315 -0.00151 0.00703 78 4XX -0.00003 0.00328 -0.00003 -0.00380 -0.00040 79 4YY -0.00019 -0.00081 0.00307 0.00610 -0.01227 80 4ZZ -0.00020 -0.00174 0.00044 -0.00118 0.00516 81 4XY 0.00006 0.00020 0.00060 -0.00868 0.00148 82 4XZ 0.00007 0.00271 -0.00078 -0.00265 -0.00402 83 4YZ 0.00001 -0.00013 0.00146 -0.00258 -0.00167 84 10 H 1S -0.00001 0.03412 -0.07713 0.00081 0.11455 85 2S 0.00082 0.00373 -0.01708 -0.00052 0.04239 86 11 H 1S -0.00029 0.04007 -0.07423 -0.00703 0.10649 87 2S -0.00030 0.00415 -0.01585 -0.00105 0.04022 88 12 C 1S 0.00008 -0.08117 0.06774 -0.12163 0.08739 89 2S 0.00014 0.15179 -0.13133 0.23523 -0.17721 90 2PX 0.00004 -0.02568 -0.06288 -0.04049 0.03512 91 2PY 0.00012 -0.03292 0.04154 0.04365 -0.10571 92 2PZ -0.00004 -0.00438 0.00012 -0.00544 0.01928 93 3S -0.00177 0.11803 -0.11174 0.21737 -0.17944 94 3PX 0.00008 -0.00317 -0.01249 -0.00844 0.00691 95 3PY 0.00098 -0.00766 0.00495 0.01220 -0.04113 96 3PZ -0.00005 -0.00374 0.00363 -0.00270 0.00872 97 4XX 0.00001 0.00202 0.00778 0.00340 0.00379 98 4YY -0.00009 0.00211 -0.00681 -0.00579 0.00788 99 4ZZ -0.00004 -0.00307 -0.00050 0.00042 -0.00479 100 4XY -0.00003 0.00016 0.00361 0.00094 -0.00696 101 4XZ 0.00000 0.00028 0.00040 0.00010 0.00088 102 4YZ 0.00002 0.00029 -0.00005 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0.11604 -0.09117 51 3S 0.00604 -0.60882 1.73337 0.49953 -0.92154 52 3PX -0.36648 -1.02273 -0.40101 -0.62459 0.36624 53 3PY -0.07642 -0.38329 -0.10765 -0.18354 -0.00591 54 3PZ -0.05812 -0.25358 0.65465 0.26437 -0.23167 55 4XX 0.27400 -0.04224 0.76013 0.26094 -0.07144 56 4YY -0.18518 -0.08970 -0.39669 -0.17678 0.15857 57 4ZZ -0.05238 0.16537 -0.42050 0.05616 -0.14842 58 4XY -0.54053 -0.42693 0.35348 -0.20484 -0.10879 59 4XZ 0.13804 -0.73534 -0.29703 -0.51254 0.24413 60 4YZ 0.12759 -0.29142 0.06515 -0.03685 0.19345 61 5 H 1S -0.05648 -0.02955 0.08669 -0.05757 -0.34506 62 2S -0.02941 -0.11845 0.03660 -0.06477 0.09608 63 6 H 1S -0.08840 0.02194 0.04438 0.02993 0.28417 64 2S 0.05157 0.09211 -0.07844 -0.03587 -0.05031 65 7 H 1S 0.32122 -0.12339 0.08436 -0.00173 0.07322 66 2S -0.23104 -0.08348 -0.01377 -0.03993 -0.03354 67 8 H 1S 0.01743 -0.05205 0.20456 0.01717 0.11900 68 2S -0.03324 -0.01336 -0.00899 0.06863 -0.03208 69 9 C 1S -0.02239 -0.04588 -0.00419 0.00739 0.00087 70 2S -0.23007 0.10567 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0.14698 -0.00522 -0.07347 0.03519 -0.05067 64 2S -0.28047 0.03154 0.02615 -0.04737 0.21883 65 7 H 1S 0.07624 -0.01344 0.11576 -0.01057 -0.02197 66 2S -0.06300 0.10399 -0.33804 0.28231 0.27932 67 8 H 1S 0.06768 0.01957 0.03763 0.02186 0.01846 68 2S -0.05794 -0.13493 -0.20542 -0.41899 0.16626 69 9 C 1S -0.11533 -0.30925 -0.13609 -0.07638 -0.21419 70 2S 0.67914 1.60916 0.96856 0.14746 0.89477 71 2PX 0.00781 0.02697 0.00471 -0.00603 0.09328 72 2PY 0.02663 -0.00509 -0.02678 -0.04414 0.01796 73 2PZ 0.01613 -0.00306 0.00173 -0.03663 0.01545 74 3S 0.36606 1.46375 0.08934 0.65520 1.97031 75 3PX 0.00152 -0.07928 0.29210 -0.21901 -0.52731 76 3PY 0.03648 0.03668 0.13445 0.27082 -0.04423 77 3PZ -0.01161 -0.05341 0.04058 0.03600 0.05870 78 4XX -0.46731 -1.12695 -0.57731 -0.13332 -0.76641 79 4YY -0.36906 -1.04933 -0.55818 -0.25996 -0.77634 80 4ZZ -0.46423 -1.17007 -0.55365 -0.17499 -0.77647 81 4XY -0.08943 -0.02982 0.04621 0.12583 -0.05392 82 4XZ 0.00361 0.05086 0.02231 0.09305 -0.05378 83 4YZ 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0.04565 -0.00095 -0.00072 0.00366 0.00036 106 2S 0.04611 -0.00159 -0.00122 0.00358 0.00007 101 102 103 104 105 101 4XZ 0.00086 102 4YZ 0.00000 0.00146 103 13 H 1S 0.00078 0.00350 0.21381 104 2S 0.00022 0.00081 0.11238 0.15919 105 14 H 1S 0.00151 0.00205 -0.00048 -0.00787 0.21338 106 2S 0.00034 0.00048 -0.00742 -0.02180 0.10950 106 106 2S 0.14924 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71782 3 2PX 0.71737 4 2PY 0.75321 5 2PZ 0.53931 6 3S 0.53377 7 3PX 0.18302 8 3PY 0.22777 9 3PZ 0.41803 10 4XX 0.00208 11 4YY 0.01066 12 4ZZ -0.02450 13 4XY 0.01119 14 4XZ 0.00488 15 4YZ 0.00326 16 2 C 1S 1.99193 17 2S 0.71262 18 2PX 0.75050 19 2PY 0.71241 20 2PZ 0.56886 21 3S 0.54618 22 3PX 0.20135 23 3PY 0.21427 24 3PZ 0.42142 25 4XX 0.01587 26 4YY -0.00055 27 4ZZ -0.02418 28 4XY 0.01234 29 4XZ 0.00281 30 4YZ 0.00511 31 3 C 1S 1.99204 32 2S 0.69614 33 2PX 0.74946 34 2PY 0.62677 35 2PZ 0.68392 36 3S 0.55834 37 3PX 0.23128 38 3PY 0.35704 39 3PZ 0.25368 40 4XX -0.00673 41 4YY -0.00968 42 4ZZ 0.00695 43 4XY 0.00813 44 4XZ 0.00581 45 4YZ 0.00608 46 4 C 1S 1.99230 47 2S 0.70349 48 2PX 0.74628 49 2PY 0.55798 50 2PZ 0.73041 51 3S 0.59021 52 3PX 0.19100 53 3PY 0.40600 54 3PZ 0.21264 55 4XX -0.00271 56 4YY -0.01757 57 4ZZ 0.00824 58 4XY 0.00729 59 4XZ 0.00923 60 4YZ 0.00547 61 5 H 1S 0.53109 62 2S 0.34376 63 6 H 1S 0.53084 64 2S 0.33890 65 7 H 1S 0.52839 66 2S 0.34455 67 8 H 1S 0.53302 68 2S 0.33733 69 9 C 1S 1.99220 70 2S 0.68670 71 2PX 0.71743 72 2PY 0.63214 73 2PZ 0.72591 74 3S 0.61237 75 3PX 0.27920 76 3PY 0.28765 77 3PZ 0.32102 78 4XX 0.00799 79 4YY -0.00692 80 4ZZ 0.00713 81 4XY 0.00706 82 4XZ 0.00645 83 4YZ 0.00510 84 10 H 1S 0.53207 85 2S 0.33041 86 11 H 1S 0.52855 87 2S 0.32094 88 12 C 1S 1.99217 89 2S 0.68325 90 2PX 0.67884 91 2PY 0.67434 92 2PZ 0.71768 93 3S 0.61941 94 3PX 0.27251 95 3PY 0.30142 96 3PZ 0.33946 97 4XX -0.00078 98 4YY -0.00115 99 4ZZ 0.00472 100 4XY 0.00682 101 4XZ 0.00645 102 4YZ 0.01022 103 13 H 1S 0.52726 104 2S 0.32650 105 14 H 1S 0.52619 106 2S 0.31322 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947799 0.662577 -0.058240 -0.033809 -0.056407 0.343748 2 C 0.662577 4.921821 0.396139 -0.057753 0.347901 -0.039814 3 C -0.058240 0.396139 5.057268 0.602060 -0.040754 0.008009 4 C -0.033809 -0.057753 0.602060 5.049503 0.007688 0.003276 5 H -0.056407 0.347901 -0.040754 0.007688 0.613499 -0.003941 6 H 0.343748 -0.039814 0.008009 0.003276 -0.003941 0.603496 7 H -0.005374 -0.056178 0.361909 -0.042733 0.002618 -0.000200 8 H -0.002529 -0.009408 -0.056662 0.378488 0.000895 -0.000006 9 C -0.031183 -0.004251 -0.054899 0.376444 -0.000559 0.003557 10 H 0.002592 -0.000251 0.007331 -0.023814 0.000023 -0.000049 11 H -0.001583 0.000750 -0.002056 -0.034133 0.000011 -0.000053 12 C 0.393431 -0.030499 -0.066312 -0.088436 0.004012 -0.050716 13 H -0.036551 0.000130 0.003072 0.008419 -0.000032 0.001377 14 H -0.034666 -0.000225 0.002353 -0.004946 -0.000102 0.001059 7 8 9 10 11 12 1 C -0.005374 -0.002529 -0.031183 0.002592 -0.001583 0.393431 2 C -0.056178 -0.009408 -0.004251 -0.000251 0.000750 -0.030499 3 C 0.361909 -0.056662 -0.054899 0.007331 -0.002056 -0.066312 4 C -0.042733 0.378488 0.376444 -0.023814 -0.034133 -0.088436 5 H 0.002618 0.000895 -0.000559 0.000023 0.000011 0.004012 6 H -0.000200 -0.000006 0.003557 -0.000049 -0.000053 -0.050716 7 H 0.611564 0.007008 -0.012829 0.000248 0.006561 -0.000065 8 H 0.007008 0.622146 -0.071265 -0.000438 0.005926 -0.007023 9 C -0.012829 -0.071265 5.077620 0.344519 0.362087 0.355612 10 H 0.000248 -0.000438 0.344519 0.610080 -0.032563 -0.043058 11 H 0.006561 0.005926 0.362087 -0.032563 0.577077 -0.032747 12 C -0.000065 -0.007023 0.355612 -0.043058 -0.032747 5.160371 13 H 0.000468 0.000533 -0.030021 0.003082 -0.004034 0.347127 14 H -0.000059 0.002691 -0.033413 -0.005217 0.004239 0.363652 13 14 1 C -0.036551 -0.034666 2 C 0.000130 -0.000225 3 C 0.003072 0.002353 4 C 0.008419 -0.004946 5 H -0.000032 -0.000102 6 H 0.001377 0.001059 7 H 0.000468 -0.000059 8 H 0.000533 0.002691 9 C -0.030021 -0.033413 10 H 0.003082 -0.005217 11 H -0.004034 0.004239 12 C 0.347127 0.363652 13 H 0.597755 -0.037571 14 H -0.037571 0.581611 Mulliken charges: 1 1 C -0.089806 2 C -0.130939 3 C -0.159218 4 C -0.140253 5 H 0.125148 6 H 0.130257 7 H 0.127063 8 H 0.129645 9 C -0.281420 10 H 0.137514 11 H 0.150519 12 C -0.305349 13 H 0.146246 14 H 0.160594 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040451 2 C -0.005791 3 C -0.032156 4 C -0.010608 9 C 0.006613 12 C 0.001490 APT charges: 1 1 C 0.012684 2 C 0.090673 3 C -0.133748 4 C -0.111811 5 H -0.018733 6 H 0.003306 7 H -0.005248 8 H -0.010070 9 C 0.252194 10 H -0.060188 11 H -0.022260 12 C 0.084460 13 H -0.047966 14 H -0.033290 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015990 2 C 0.071940 3 C -0.138997 4 C -0.121882 9 C 0.169746 12 C 0.003203 Electronic spatial extent (au): = 487.1311 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5377 Y= 1.5394 Z= 0.3981 Tot= 1.6785 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5876 YY= -38.3805 ZZ= -36.7057 XY= -0.4005 XZ= -0.3494 YZ= -1.0719 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3037 YY= -1.4892 ZZ= 0.1856 XY= -0.4005 XZ= -0.3494 YZ= -1.0719 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3865 YYY= 11.1453 ZZZ= 0.8739 XYY= 0.2740 XXY= 2.5629 XXZ= 0.4054 XZZ= 2.4707 YZZ= -0.6230 YYZ= 2.2567 XYZ= 0.1584 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -314.3099 YYYY= -273.0859 ZZZZ= -78.2114 XXXY= -3.1404 XXXZ= -2.3821 YYYX= -4.5104 YYYZ= -4.1831 ZZZX= -0.1433 ZZZY= -2.0056 XXYY= -101.0176 XXZZ= -69.4056 YYZZ= -56.7402 XXYZ= -1.3189 YYXZ= -0.1707 ZZXY= 1.9611 N-N= 2.207956726634D+02 E-N=-9.810189961307D+02 KE= 2.310152880274D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.202383 15.885665 2 O -10.201141 15.882003 3 O -10.200284 15.886516 4 O -10.196112 15.883209 5 O -10.178545 15.883183 6 O -10.172187 15.882876 7 O -0.845783 1.386536 8 O -0.742746 1.499809 9 O -0.727016 1.525678 10 O -0.610196 1.449390 11 O -0.574105 1.358859 12 O -0.522660 1.120032 13 O -0.476368 1.022861 14 O -0.442228 1.059657 15 O -0.428300 1.138027 16 O -0.400962 1.282311 17 O -0.386649 1.178489 18 O -0.354173 1.272830 19 O -0.347445 1.150178 20 O -0.336392 1.342345 21 O -0.255402 1.164774 22 O -0.193711 1.252418 23 V -0.038129 1.416212 24 V 0.020626 1.328225 25 V 0.102835 0.944207 26 V 0.120871 0.897186 27 V 0.134378 0.982956 28 V 0.154517 1.260234 29 V 0.166287 1.216162 30 V 0.173703 1.221299 31 V 0.179969 1.143997 32 V 0.199645 1.113658 33 V 0.208383 1.298614 34 V 0.229131 1.397561 35 V 0.303704 1.631100 36 V 0.345750 1.441445 37 V 0.346948 1.563302 38 V 0.401424 1.460628 39 V 0.506587 1.574858 40 V 0.533350 1.878890 41 V 0.550769 2.061374 42 V 0.567056 1.871725 43 V 0.571875 2.175258 44 V 0.586923 1.861812 45 V 0.601398 2.107440 46 V 0.616571 2.059923 47 V 0.648470 2.262573 48 V 0.663982 2.256611 49 V 0.672200 2.399128 50 V 0.686679 2.515067 51 V 0.747613 2.195576 52 V 0.754990 2.245877 53 V 0.803712 2.585758 54 V 0.840052 2.675548 55 V 0.848358 2.705377 56 V 0.856155 2.622998 57 V 0.868447 2.506821 58 V 0.883740 2.592677 59 V 0.905979 2.602343 60 V 0.911786 2.489866 61 V 0.930179 2.408817 62 V 0.935196 2.490092 63 V 0.958176 2.606620 64 V 1.031364 2.278738 65 V 1.075814 2.068986 66 V 1.113961 2.193115 67 V 1.216400 2.330559 68 V 1.281196 2.391789 69 V 1.365736 2.452102 70 V 1.469035 2.589863 71 V 1.505864 2.690065 72 V 1.587386 2.663681 73 V 1.614385 2.795709 74 V 1.664880 2.806576 75 V 1.696359 2.994781 76 V 1.786959 2.986493 77 V 1.836981 3.152502 78 V 1.871991 3.088258 79 V 1.928972 3.221288 80 V 1.954770 3.225164 81 V 1.969253 3.349226 82 V 2.019120 3.404152 83 V 2.043467 3.406981 84 V 2.093541 3.416951 85 V 2.101222 3.451507 86 V 2.157212 3.514706 87 V 2.207304 3.579124 88 V 2.313048 3.675632 89 V 2.324534 3.678153 90 V 2.336433 3.713397 91 V 2.373987 3.804745 92 V 2.386337 3.838115 93 V 2.433041 3.826290 94 V 2.550709 4.059209 95 V 2.634002 4.063136 96 V 2.656283 4.074164 97 V 2.732785 4.538514 98 V 2.764003 4.537411 99 V 2.877148 4.690339 100 V 2.955397 4.587823 101 V 4.109641 10.142914 102 V 4.193506 10.256886 103 V 4.231420 10.320164 104 V 4.430675 10.327007 105 V 4.447317 10.369306 106 V 4.537188 10.365366 Total kinetic energy from orbitals= 2.310152880274D+02 Exact polarizability: 71.863 1.806 63.760 -3.707 -1.959 45.182 Approx polarizability: 119.328 7.943 104.177 -13.824 -2.086 70.953 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 --- -8.7818 -4.5778 -0.0001 0.0006 0.0008 3.9242 Low frequencies --- 215.6039 360.7352 423.8172 Diagonal vibrational polarizability: 9.1184459 2.0303692 3.9709427 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 -- 215.6034 360.7351 423.8172 Red. masses -- 1.7602 2.4039 2.2236 Frc consts -- 0.0482 0.1843 0.2353 IR Inten -- 0.8738 3.8096 10.6214 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.08 -0.03 0.04 0.23 -0.03 0.05 -0.03 2 6 0.01 0.00 0.07 -0.01 0.03 -0.20 0.01 0.03 0.05 3 6 -0.01 -0.03 -0.11 0.01 0.04 0.01 0.15 0.11 0.03 4 6 0.04 0.03 -0.03 0.04 -0.13 0.06 0.04 -0.12 -0.16 5 1 0.02 0.01 0.25 -0.02 -0.01 -0.41 0.01 -0.05 0.16 6 1 -0.01 0.00 0.23 -0.04 0.04 0.47 -0.04 0.04 0.02 7 1 -0.10 -0.22 -0.17 0.01 0.36 0.12 0.46 0.38 0.12 8 1 0.11 0.13 0.00 0.09 -0.32 0.00 0.05 -0.27 -0.20 9 6 -0.04 0.01 0.13 0.01 0.01 -0.05 -0.13 -0.04 0.03 10 1 0.06 -0.04 0.35 -0.02 0.04 -0.13 0.02 -0.02 0.35 11 1 -0.29 0.09 0.17 0.13 0.08 -0.04 -0.44 -0.09 0.05 12 6 0.01 0.00 -0.15 -0.03 0.00 -0.03 -0.05 -0.02 0.02 13 1 0.18 0.21 -0.40 0.19 0.06 -0.19 -0.09 -0.09 0.10 14 1 -0.10 -0.31 -0.34 -0.27 -0.09 -0.17 0.05 0.05 0.09 4 5 6 A A A Frequencies -- 529.1353 554.8212 709.4679 Red. masses -- 4.1259 2.1916 1.9935 Frc consts -- 0.6806 0.3975 0.5912 IR Inten -- 2.7905 15.0139 5.2159 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.05 0.00 -0.05 0.05 -0.07 -0.08 0.18 0.00 2 6 -0.20 0.01 -0.02 -0.07 0.06 0.07 0.11 0.05 0.06 3 6 0.11 0.22 0.03 -0.03 0.09 -0.12 0.04 -0.04 0.01 4 6 0.04 0.21 -0.02 0.12 -0.18 0.06 0.03 -0.07 -0.02 5 1 -0.22 -0.14 -0.09 -0.05 0.06 0.58 0.08 -0.09 -0.44 6 1 0.05 0.03 -0.15 -0.02 0.06 0.22 -0.13 0.15 -0.47 7 1 0.19 0.21 0.02 -0.32 -0.14 -0.18 -0.06 -0.37 -0.10 8 1 0.08 0.37 0.03 0.26 -0.17 0.04 -0.04 0.19 0.06 9 6 0.20 -0.14 0.06 0.09 -0.01 0.00 0.00 -0.09 0.01 10 1 0.17 -0.09 -0.01 0.01 0.06 -0.19 -0.06 0.08 -0.14 11 1 0.22 -0.25 0.03 0.33 0.09 0.00 0.18 -0.20 -0.03 12 6 -0.04 -0.21 0.00 -0.06 -0.01 0.00 -0.11 0.01 0.04 13 1 0.03 -0.02 -0.20 -0.21 -0.07 0.12 0.11 0.14 -0.16 14 1 -0.15 -0.40 -0.14 0.08 0.10 0.11 -0.16 -0.25 -0.10 7 8 9 A A A Frequencies -- 743.5372 766.0174 811.3715 Red. masses -- 2.2626 2.0171 2.4415 Frc consts -- 0.7370 0.6974 0.9470 IR Inten -- 105.6347 46.4568 11.1056 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.10 0.03 0.05 -0.03 0.03 0.08 0.03 -0.06 2 6 -0.04 -0.01 -0.02 -0.06 0.08 0.12 0.16 0.02 -0.08 3 6 0.05 0.17 0.08 -0.06 -0.08 -0.10 0.03 -0.03 0.02 4 6 0.01 -0.12 -0.07 0.03 0.00 0.00 -0.02 0.09 0.03 5 1 -0.03 0.04 -0.11 -0.06 0.15 -0.33 0.20 0.10 0.43 6 1 0.17 -0.07 -0.19 0.24 0.05 -0.47 0.12 0.05 0.44 7 1 -0.43 -0.53 -0.16 0.31 0.26 0.01 0.04 0.14 0.08 8 1 -0.25 0.35 0.09 0.23 -0.33 -0.12 -0.07 0.17 0.06 9 6 -0.07 0.15 -0.03 0.00 0.15 0.01 -0.08 0.05 0.02 10 1 -0.02 0.21 0.06 -0.03 0.24 -0.05 -0.19 0.31 -0.22 11 1 -0.07 0.11 -0.03 0.10 0.16 0.01 0.19 -0.06 -0.03 12 6 0.02 -0.08 0.05 -0.02 -0.14 0.03 -0.17 -0.19 0.01 13 1 0.04 0.05 -0.07 0.08 -0.11 -0.04 -0.19 -0.10 -0.06 14 1 -0.15 -0.09 -0.03 -0.15 -0.11 -0.02 -0.03 -0.30 0.02 10 11 12 A A A Frequencies -- 850.3882 930.6414 970.3551 Red. masses -- 1.5121 2.4581 1.3705 Frc consts -- 0.6443 1.2543 0.7603 IR Inten -- 0.7856 4.0018 22.7534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 0.03 0.15 -0.14 0.02 -0.01 0.02 0.07 2 6 0.02 0.03 0.01 0.04 0.06 0.06 0.06 -0.04 -0.06 3 6 0.02 -0.04 0.03 -0.02 0.05 0.01 -0.03 0.04 0.01 4 6 0.02 0.01 0.04 0.01 0.02 -0.01 0.02 0.07 0.03 5 1 0.00 -0.05 -0.24 0.06 0.33 -0.38 0.08 -0.03 0.44 6 1 0.03 0.11 0.09 0.21 -0.12 0.08 0.02 0.02 -0.52 7 1 -0.09 -0.18 -0.02 -0.02 -0.04 -0.03 -0.27 -0.08 -0.02 8 1 -0.08 0.21 0.11 0.08 -0.03 -0.03 0.13 -0.44 -0.13 9 6 0.03 0.02 -0.04 0.07 -0.12 -0.01 0.02 -0.02 -0.08 10 1 0.17 -0.07 0.25 0.13 -0.12 0.13 0.13 -0.06 0.16 11 1 -0.28 0.29 0.05 -0.13 0.01 0.04 -0.29 0.00 -0.05 12 6 -0.02 -0.11 -0.12 -0.22 0.09 -0.05 -0.04 -0.02 0.03 13 1 -0.10 -0.52 0.27 -0.52 0.19 0.00 0.09 -0.05 0.00 14 1 0.09 0.36 0.14 -0.31 0.27 -0.01 -0.19 0.00 -0.02 13 14 15 A A A Frequencies -- 989.0026 1004.7526 1094.6916 Red. masses -- 1.8944 1.4561 2.4020 Frc consts -- 1.0917 0.8661 1.6959 IR Inten -- 4.5785 10.6545 0.4297 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.08 0.01 0.00 0.08 -0.03 -0.02 -0.01 2 6 0.05 -0.05 0.02 -0.01 0.03 -0.09 0.18 -0.09 0.09 3 6 0.04 0.11 -0.07 0.00 -0.06 -0.01 -0.12 0.14 -0.09 4 6 0.03 0.04 0.07 -0.05 -0.09 -0.04 -0.11 -0.05 -0.04 5 1 0.04 -0.17 -0.04 0.02 0.16 0.45 0.15 -0.39 -0.21 6 1 -0.05 -0.08 -0.34 0.06 0.02 -0.48 -0.37 -0.18 0.02 7 1 0.09 0.04 -0.10 0.24 0.24 0.08 -0.23 0.54 0.05 8 1 0.31 0.16 0.07 -0.24 0.45 0.14 -0.20 0.09 0.00 9 6 -0.17 -0.06 0.03 0.06 0.00 0.07 0.11 0.04 0.04 10 1 -0.39 -0.27 -0.43 0.05 0.01 0.04 0.16 0.08 0.15 11 1 0.24 0.19 0.05 0.16 0.05 0.07 0.08 0.13 0.06 12 6 0.01 0.02 -0.08 -0.02 0.02 -0.04 0.00 -0.03 0.00 13 1 0.00 -0.22 0.13 -0.12 0.01 0.02 0.01 -0.05 0.00 14 1 0.08 0.20 0.04 -0.07 0.17 0.01 -0.03 0.01 0.01 16 17 18 A A A Frequencies -- 1121.9317 1160.2075 1178.0549 Red. masses -- 1.6765 1.2579 1.0613 Frc consts -- 1.2434 0.9976 0.8678 IR Inten -- 5.7663 2.0365 0.6555 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.07 0.01 -0.02 0.04 -0.02 -0.05 -0.01 2 6 -0.01 0.02 0.03 -0.02 0.01 0.03 0.01 0.02 0.00 3 6 0.02 -0.02 -0.08 0.00 -0.01 -0.04 0.00 0.01 0.02 4 6 0.07 -0.02 0.11 0.08 0.00 0.06 0.02 0.01 0.00 5 1 -0.01 -0.06 0.06 -0.03 -0.02 -0.06 0.08 0.62 0.00 6 1 0.05 0.00 0.06 -0.03 -0.05 -0.14 -0.57 -0.29 -0.01 7 1 0.05 0.34 0.04 -0.26 0.29 0.08 0.04 -0.04 0.00 8 1 -0.14 0.44 0.27 -0.19 0.10 0.12 0.09 0.06 0.00 9 6 -0.04 -0.02 -0.12 -0.04 0.00 -0.04 0.00 -0.02 -0.01 10 1 0.04 -0.32 0.08 0.02 0.37 0.08 0.02 0.17 0.03 11 1 -0.32 0.18 -0.05 -0.14 -0.64 -0.18 0.00 0.06 0.01 12 6 -0.01 0.01 0.11 0.00 0.02 -0.06 0.00 0.00 0.00 13 1 0.30 0.05 -0.07 -0.10 -0.04 0.04 0.31 -0.22 0.05 14 1 -0.40 -0.05 -0.09 0.32 -0.07 0.04 0.00 -0.05 -0.02 19 20 21 A A A Frequencies -- 1233.6292 1269.3883 1306.6960 Red. masses -- 1.2196 1.1675 1.2992 Frc consts -- 1.0935 1.1084 1.3070 IR Inten -- 1.6903 0.9910 0.5276 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.03 -0.02 0.00 -0.04 0.01 0.00 0.00 2 6 -0.03 -0.02 0.00 0.02 0.00 0.01 0.02 0.01 -0.03 3 6 -0.02 0.00 0.02 0.02 -0.01 0.00 -0.06 0.07 -0.03 4 6 -0.01 0.01 -0.01 0.00 0.00 -0.02 -0.05 -0.03 0.10 5 1 -0.06 -0.30 0.05 0.03 0.09 0.01 0.01 -0.19 0.04 6 1 0.23 0.08 0.04 0.05 0.03 0.08 -0.15 -0.08 0.03 7 1 0.00 0.01 0.02 -0.15 0.01 0.02 0.70 -0.38 -0.21 8 1 0.09 0.04 -0.01 -0.04 -0.09 -0.04 0.10 0.02 0.10 9 6 -0.01 -0.09 0.02 0.00 0.06 0.08 0.01 0.03 -0.03 10 1 0.03 0.66 0.08 -0.07 -0.23 -0.08 0.09 0.16 0.12 11 1 0.09 0.13 0.06 0.10 -0.54 -0.06 -0.12 -0.34 -0.10 12 6 -0.02 0.06 -0.01 0.03 -0.01 -0.03 0.02 -0.02 -0.01 13 1 0.44 -0.27 0.08 0.18 -0.17 0.04 -0.09 0.04 -0.01 14 1 -0.21 0.15 -0.05 -0.56 0.42 -0.09 -0.09 0.08 -0.01 22 23 24 A A A Frequencies -- 1344.2510 1369.8348 1402.8991 Red. masses -- 1.4302 1.3222 1.5650 Frc consts -- 1.5227 1.4618 1.8148 IR Inten -- 1.1036 2.6365 1.5906 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 -0.02 0.01 0.00 0.11 -0.01 0.00 2 6 -0.01 -0.03 0.00 0.02 -0.05 0.00 -0.05 0.15 -0.02 3 6 0.01 0.03 -0.03 -0.10 0.00 0.08 0.01 -0.06 0.05 4 6 -0.03 -0.01 0.01 0.02 -0.04 -0.05 0.01 0.00 -0.04 5 1 -0.01 0.02 -0.01 0.03 0.06 -0.01 -0.13 -0.65 0.09 6 1 0.20 0.05 0.01 0.19 0.10 0.02 -0.53 -0.30 -0.04 7 1 0.16 -0.11 -0.09 -0.01 0.10 0.12 -0.14 -0.01 0.08 8 1 -0.30 -0.14 0.01 0.78 0.41 -0.02 0.16 0.05 -0.05 9 6 0.05 0.07 0.03 0.01 0.05 -0.03 0.01 0.03 0.01 10 1 0.03 -0.38 -0.01 0.05 -0.15 0.05 -0.01 -0.22 -0.05 11 1 0.03 -0.13 -0.01 -0.07 -0.21 -0.08 0.00 -0.05 -0.01 12 6 -0.14 0.08 -0.01 -0.03 0.02 0.00 -0.05 -0.01 0.00 13 1 0.49 -0.37 0.09 0.10 -0.04 -0.01 0.06 -0.07 0.00 14 1 0.36 -0.29 0.04 0.13 -0.07 0.02 0.01 -0.04 0.01 25 26 27 A A A Frequencies -- 1503.7158 1523.7530 1570.4763 Red. masses -- 1.1007 1.1293 4.0243 Frc consts -- 1.4664 1.5448 5.8479 IR Inten -- 1.9074 1.1945 15.7687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.10 -0.10 -0.01 2 6 0.01 0.02 0.00 -0.01 0.00 0.00 0.04 0.12 0.01 3 6 -0.01 0.00 0.01 0.02 0.00 -0.01 0.30 -0.04 -0.10 4 6 0.01 0.00 -0.01 -0.01 0.02 0.01 -0.34 -0.05 0.11 5 1 0.01 -0.03 0.01 -0.01 0.01 -0.01 0.05 0.02 0.02 6 1 0.04 0.01 0.00 -0.02 -0.01 -0.01 0.18 0.01 0.00 7 1 0.01 -0.01 0.00 -0.04 0.00 -0.01 -0.42 0.04 -0.07 8 1 0.01 0.00 -0.01 0.03 -0.03 0.00 0.63 0.02 0.03 9 6 -0.02 0.01 -0.01 -0.08 0.00 -0.05 0.05 0.03 -0.02 10 1 0.07 -0.05 0.17 0.24 -0.14 0.61 0.06 0.17 0.01 11 1 0.20 0.00 -0.03 0.66 -0.02 -0.10 -0.19 -0.10 -0.03 12 6 0.05 0.06 0.00 -0.02 -0.02 0.00 0.01 0.03 0.01 13 1 -0.35 -0.33 0.46 0.08 0.11 -0.14 0.05 0.00 0.01 14 1 -0.27 -0.51 -0.37 0.08 0.15 0.11 0.10 -0.10 -0.01 28 29 30 A A A Frequencies -- 1604.8359 3012.2524 3050.6992 Red. masses -- 4.7600 1.0650 1.0693 Frc consts -- 7.2230 5.6933 5.8634 IR Inten -- 0.1843 42.9404 69.0544 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.20 -0.30 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.12 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 4 6 -0.13 -0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.18 0.31 -0.09 0.00 0.00 0.00 0.01 0.00 0.00 6 1 -0.48 -0.01 -0.04 0.01 -0.04 0.00 0.00 0.00 0.00 7 1 -0.14 0.16 -0.01 0.00 0.00 0.00 0.00 0.03 -0.07 8 1 0.22 0.05 0.04 0.00 0.00 0.01 0.00 0.00 -0.01 9 6 0.04 0.02 0.00 0.01 0.00 0.00 -0.06 0.01 -0.01 10 1 0.03 0.01 0.00 -0.09 0.00 0.04 0.71 0.00 -0.34 11 1 -0.10 -0.08 -0.02 0.00 0.02 -0.07 0.02 -0.10 0.42 12 6 -0.03 -0.03 -0.01 -0.03 -0.06 -0.03 0.00 0.00 -0.04 13 1 -0.26 -0.09 0.13 0.27 0.55 0.68 0.08 0.16 0.18 14 1 -0.24 -0.08 -0.12 0.13 0.12 -0.34 -0.13 -0.13 0.29 31 32 33 A A A Frequencies -- 3054.2693 3080.4778 3084.0135 Red. masses -- 1.0868 1.0861 1.0856 Frc consts -- 5.9734 6.0723 6.0834 IR Inten -- 22.3151 19.6945 32.7984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.03 -0.08 4 6 0.00 0.00 0.00 -0.01 0.02 -0.08 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 -0.01 6 1 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.01 -0.02 0.00 0.02 -0.07 0.02 -0.32 0.93 8 1 0.00 -0.01 0.03 0.10 -0.26 0.92 0.01 -0.01 0.05 9 6 -0.02 0.01 -0.02 -0.01 0.00 0.02 -0.01 0.00 0.01 10 1 0.26 0.00 -0.13 0.12 -0.01 -0.06 0.11 0.00 -0.05 11 1 0.02 -0.08 0.34 -0.02 0.05 -0.21 0.00 0.01 -0.04 12 6 -0.02 -0.01 0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.09 -0.18 -0.20 0.00 -0.01 -0.01 0.00 0.00 0.00 14 1 0.31 0.31 -0.72 0.00 0.00 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3112.5456 3128.3912 3150.1019 Red. masses -- 1.1050 1.0834 1.0958 Frc consts -- 6.3072 6.2470 6.4068 IR Inten -- 52.7113 12.7189 68.4053 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.06 0.00 -0.02 0.05 0.00 2 6 0.00 0.00 0.00 -0.05 0.01 0.00 -0.07 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 0.00 0.00 0.62 -0.07 -0.03 0.77 -0.08 -0.03 6 1 0.00 0.01 0.00 -0.31 0.71 -0.01 0.25 -0.58 0.01 7 1 0.00 0.03 -0.08 0.00 0.01 -0.04 0.00 0.02 -0.05 8 1 -0.03 0.07 -0.25 0.00 -0.01 0.02 0.00 -0.01 0.03 9 6 -0.03 -0.01 0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.45 -0.01 -0.20 -0.01 0.00 0.01 -0.02 0.00 0.01 11 1 -0.06 0.18 -0.78 0.00 0.00 0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 -0.04 -0.05 0.01 0.02 0.02 -0.01 -0.02 -0.02 14 1 0.05 0.06 -0.12 0.01 0.01 -0.02 -0.01 -0.01 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 314.29988 389.94624 624.65394 X 0.99998 0.00674 -0.00169 Y -0.00677 0.99978 -0.01986 Z 0.00156 0.01987 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27558 0.22212 0.13866 Rotational constants (GHZ): 5.74210 4.62818 2.88919 Zero-point vibrational energy 318306.9 (Joules/Mol) 76.07718 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 310.20 519.02 609.78 761.31 798.26 (Kelvin) 1020.76 1069.78 1102.13 1167.38 1223.52 1338.98 1396.12 1422.95 1445.61 1575.02 1614.21 1669.28 1694.96 1774.92 1826.36 1880.04 1934.07 1970.88 2018.46 2163.51 2192.34 2259.56 2309.00 4333.95 4389.27 4394.41 4432.12 4437.20 4478.25 4501.05 4532.29 Zero-point correction= 0.121237 (Hartree/Particle) Thermal correction to Energy= 0.126396 Thermal correction to Enthalpy= 0.127341 Thermal correction to Gibbs Free Energy= 0.093132 Sum of electronic and zero-point Energies= -233.200066 Sum of electronic and thermal Energies= -233.194906 Sum of electronic and thermal Enthalpies= -233.193962 Sum of electronic and thermal Free Energies= -233.228170 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.315 20.263 71.998 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.840 Vibrational 77.538 14.301 7.102 Vibration 1 0.645 1.817 1.996 Vibration 2 0.735 1.553 1.119 Vibration 3 0.786 1.418 0.879 Vibration 4 0.884 1.186 0.589 Vibration 5 0.910 1.129 0.534 Q Log10(Q) Ln(Q) Total Bot 0.145282D-42 -42.837790 -98.637656 Total V=0 0.845483D+13 12.927105 29.765759 Vib (Bot) 0.520919D-55 -55.283230 -127.294341 Vib (Bot) 1 0.919118D+00 -0.036629 -0.084340 Vib (Bot) 2 0.507854D+00 -0.294261 -0.677561 Vib (Bot) 3 0.413093D+00 -0.383952 -0.884083 Vib (Bot) 4 0.302489D+00 -0.519290 -1.195709 Vib (Bot) 5 0.281542D+00 -0.550457 -1.267474 Vib (V=0) 0.303155D+01 0.481664 1.109073 Vib (V=0) 1 0.154632D+01 0.189298 0.435876 Vib (V=0) 2 0.121268D+01 0.083747 0.192835 Vib (V=0) 3 0.114857D+01 0.060158 0.138520 Vib (V=0) 4 0.108438D+01 0.035181 0.081008 Vib (V=0) 5 0.107382D+01 0.030930 0.071219 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.990468D+05 4.995841 11.503348 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037875 0.000022381 -0.000025277 2 6 0.000078731 -0.000017342 -0.000030098 3 6 0.000044187 -0.000011547 0.000024003 4 6 -0.000068793 0.000042100 -0.000008997 5 1 -0.000004497 -0.000013669 0.000003285 6 1 -0.000000906 0.000006331 0.000028489 7 1 -0.000007828 -0.000004244 0.000032538 8 1 -0.000031819 0.000016437 -0.000009348 9 6 -0.000001321 -0.000065851 -0.000051621 10 1 0.000018292 -0.000007652 0.000009813 11 1 0.000018687 0.000014570 0.000007494 12 6 -0.000019037 0.000007694 0.000015958 13 1 -0.000011450 0.000022015 0.000009609 14 1 0.000023630 -0.000011222 -0.000005849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078731 RMS 0.000028038 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083127 RMS 0.000019604 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 --- 0.00313 0.00960 0.01486 0.01931 0.02311 Eigenvalues --- 0.02511 0.03765 0.04315 0.04604 0.05056 Eigenvalues --- 0.05716 0.06437 0.07758 0.07906 0.09119 Eigenvalues --- 0.10117 0.11039 0.11296 0.11958 0.12876 Eigenvalues --- 0.17495 0.20257 0.21574 0.24169 0.29143 Eigenvalues --- 0.32228 0.32462 0.33200 0.33405 0.33741 Eigenvalues --- 0.33921 0.34423 0.35006 0.35599 0.48591 Eigenvalues --- 0.52479 Angle between quadratic step and forces= 54.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040026 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57402 0.00001 0.00000 0.00000 0.00000 2.57402 R2 2.06441 -0.00002 0.00000 -0.00005 -0.00005 2.06436 R3 2.89689 -0.00001 0.00000 -0.00009 -0.00009 2.89680 R4 2.78130 0.00005 0.00000 0.00012 0.00012 2.78143 R5 2.06164 -0.00001 0.00000 -0.00003 -0.00003 2.06161 R6 2.58470 0.00008 0.00000 0.00019 0.00019 2.58489 R7 2.06877 0.00003 0.00000 0.00010 0.00010 2.06887 R8 2.06815 0.00002 0.00000 0.00004 0.00004 2.06820 R9 2.81701 0.00001 0.00000 0.00014 0.00014 2.81715 R10 2.07262 -0.00002 0.00000 -0.00005 -0.00005 2.07257 R11 2.07027 0.00000 0.00000 0.00003 0.00003 2.07030 R12 3.04367 -0.00004 0.00000 -0.00039 -0.00039 3.04328 R13 2.08138 -0.00002 0.00000 -0.00004 -0.00004 2.08133 R14 2.07593 -0.00001 0.00000 -0.00001 -0.00001 2.07592 A1 2.07835 -0.00002 0.00000 -0.00012 -0.00012 2.07822 A2 2.20701 0.00003 0.00000 0.00009 0.00009 2.20711 A3 1.99583 -0.00001 0.00000 0.00000 0.00000 1.99582 A4 1.92912 -0.00003 0.00000 -0.00020 -0.00020 1.92893 A5 2.11426 0.00000 0.00000 -0.00001 -0.00001 2.11425 A6 2.21714 0.00003 0.00000 0.00013 0.00013 2.21728 A7 1.88993 0.00001 0.00000 0.00029 0.00029 1.89022 A8 2.01942 0.00000 0.00000 -0.00009 -0.00009 2.01933 A9 2.08178 -0.00001 0.00000 -0.00028 -0.00028 2.08149 A10 2.01174 0.00003 0.00000 0.00035 0.00035 2.01209 A11 1.98816 -0.00004 0.00000 -0.00050 -0.00050 1.98766 A12 1.95337 0.00000 0.00000 0.00016 0.00016 1.95353 A13 2.05406 -0.00001 0.00000 0.00014 0.00014 2.05421 A14 1.96994 -0.00001 0.00000 -0.00042 -0.00042 1.96952 A15 1.68914 0.00002 0.00000 0.00027 0.00027 1.68941 A16 1.90692 0.00001 0.00000 -0.00001 -0.00001 1.90691 A17 1.91844 0.00000 0.00000 0.00013 0.00013 1.91857 A18 1.91146 -0.00001 0.00000 -0.00008 -0.00008 1.91138 A19 2.01129 0.00000 0.00000 -0.00005 -0.00005 2.01124 A20 1.91184 0.00000 0.00000 0.00007 0.00007 1.91191 A21 1.88375 0.00000 0.00000 -0.00010 -0.00010 1.88365 A22 1.94550 -0.00002 0.00000 -0.00024 -0.00024 1.94526 A23 1.85766 0.00002 0.00000 0.00035 0.00035 1.85801 A24 1.84447 0.00000 0.00000 -0.00001 -0.00001 1.84445 D1 -2.97649 0.00002 0.00000 0.00054 0.00054 -2.97595 D2 -0.04679 0.00001 0.00000 0.00021 0.00021 -0.04658 D3 0.09312 0.00000 0.00000 -0.00009 -0.00009 0.09304 D4 3.02282 -0.00002 0.00000 -0.00041 -0.00041 3.02241 D5 -0.02598 0.00001 0.00000 -0.00013 -0.00013 -0.02611 D6 -2.23609 0.00003 0.00000 0.00018 0.00018 -2.23591 D7 2.04697 0.00003 0.00000 0.00021 0.00021 2.04718 D8 3.04657 -0.00002 0.00000 -0.00073 -0.00073 3.04584 D9 0.83646 0.00000 0.00000 -0.00043 -0.00043 0.83604 D10 -1.16367 0.00000 0.00000 -0.00039 -0.00039 -1.16406 D11 -0.70316 -0.00001 0.00000 -0.00008 -0.00008 -0.70324 D12 1.68692 -0.00002 0.00000 -0.00028 -0.00028 1.68664 D13 2.66589 0.00001 0.00000 0.00029 0.00029 2.66618 D14 -1.22722 0.00000 0.00000 0.00009 0.00009 -1.22713 D15 -0.83419 0.00000 0.00000 -0.00028 -0.00028 -0.83446 D16 1.45852 -0.00001 0.00000 -0.00021 -0.00021 1.45831 D17 3.09022 0.00000 0.00000 -0.00018 -0.00018 3.09004 D18 -0.90027 -0.00001 0.00000 -0.00011 -0.00011 -0.90037 D19 3.00682 0.00000 0.00000 -0.00031 -0.00031 3.00651 D20 0.76012 0.00001 0.00000 -0.00001 -0.00001 0.76012 D21 -1.23897 0.00002 0.00000 0.00008 0.00008 -1.23889 D22 -0.95552 0.00000 0.00000 -0.00013 -0.00013 -0.95564 D23 3.08097 0.00001 0.00000 0.00017 0.00017 3.08114 D24 1.08188 0.00002 0.00000 0.00026 0.00026 1.08214 D25 0.48873 0.00002 0.00000 0.00037 0.00037 0.48910 D26 2.68160 0.00001 0.00000 0.00022 0.00022 2.68181 D27 -1.59866 0.00001 0.00000 0.00028 0.00028 -1.59838 D28 2.63092 0.00002 0.00000 0.00072 0.00072 2.63164 D29 -1.45939 0.00001 0.00000 0.00056 0.00056 -1.45883 D30 0.54354 0.00001 0.00000 0.00062 0.00062 0.54416 D31 -1.55711 0.00002 0.00000 0.00073 0.00073 -1.55637 D32 0.63576 0.00001 0.00000 0.00058 0.00058 0.63634 D33 2.63869 0.00001 0.00000 0.00064 0.00064 2.63933 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001577 0.001800 YES RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-1.206717D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3621 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,12) 1.533 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4718 -DE/DX = 0.0001 ! ! R5 R(2,5) 1.091 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3678 -DE/DX = 0.0001 ! ! R7 R(3,7) 1.0947 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0944 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4907 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0968 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0955 -DE/DX = 0.0 ! ! R12 R(9,12) 1.6106 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1014 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0985 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.0804 -DE/DX = 0.0 ! ! A2 A(2,1,12) 126.4525 -DE/DX = 0.0 ! ! A3 A(6,1,12) 114.3525 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.5307 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.1384 -DE/DX = 0.0 ! ! A6 A(3,2,5) 127.033 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.285 -DE/DX = 0.0 ! ! A8 A(2,3,7) 115.7042 -DE/DX = 0.0 ! ! A9 A(4,3,7) 119.277 -DE/DX = 0.0 ! ! A10 A(3,4,8) 115.264 -DE/DX = 0.0 ! ! A11 A(3,4,9) 113.9132 -DE/DX = 0.0 ! ! A12 A(8,4,9) 111.92 -DE/DX = 0.0 ! ! A13 A(4,9,10) 117.6892 -DE/DX = 0.0 ! ! A14 A(4,9,11) 112.8691 -DE/DX = 0.0 ! ! A15 A(4,9,12) 96.7808 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.2583 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9188 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.5185 -DE/DX = 0.0 ! ! A19 A(1,12,9) 115.2383 -DE/DX = 0.0 ! ! A20 A(1,12,13) 109.5404 -DE/DX = 0.0 ! ! A21 A(1,12,14) 107.9307 -DE/DX = 0.0 ! ! A22 A(9,12,13) 111.4687 -DE/DX = 0.0 ! ! A23 A(9,12,14) 106.4363 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.6802 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -170.5404 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) -2.6811 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 5.3354 -DE/DX = 0.0 ! ! D4 D(12,1,2,5) 173.1947 -DE/DX = 0.0 ! ! D5 D(2,1,12,9) -1.4885 -DE/DX = 0.0 ! ! D6 D(2,1,12,13) -128.1183 -DE/DX = 0.0 ! ! D7 D(2,1,12,14) 117.2825 -DE/DX = 0.0 ! ! D8 D(6,1,12,9) 174.5555 -DE/DX = 0.0 ! ! D9 D(6,1,12,13) 47.9257 -DE/DX = 0.0 ! ! D10 D(6,1,12,14) -66.6735 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -40.288 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 96.6533 -DE/DX = 0.0 ! ! D13 D(5,2,3,4) 152.7441 -DE/DX = 0.0 ! ! D14 D(5,2,3,7) -70.3146 -DE/DX = 0.0 ! ! D15 D(2,3,4,8) -47.7953 -DE/DX = 0.0 ! ! D16 D(2,3,4,9) 83.5668 -DE/DX = 0.0 ! ! D17 D(7,3,4,8) 177.0564 -DE/DX = 0.0 ! ! D18 D(7,3,4,9) -51.5815 -DE/DX = 0.0 ! ! D19 D(3,4,9,10) 172.2781 -DE/DX = 0.0 ! ! D20 D(3,4,9,11) 43.5519 -DE/DX = 0.0 ! ! D21 D(3,4,9,12) -70.9875 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -54.7471 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 176.5267 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) 61.9873 -DE/DX = 0.0 ! ! D25 D(4,9,12,1) 28.0021 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) 153.6442 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) -91.5963 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) 150.7409 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -83.617 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 31.1425 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) -89.2157 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 36.4264 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 151.1859 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RB3LYP|6-31G(d)|C6H8|JR3915|23-Jan -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-3.8094469845,-1.4441499149,-0.236 7039401|C,-3.0808278228,-0.3981764161,0.2433079222|C,-3.8681326469,0.3 757692899,1.2166330357|C,-5.1512130685,0.4704527596,0.7523852375|H,-2. 0070872293,-0.3287572081,0.0630619142|H,-3.3128489307,-2.2007158472,-0 .8486034994|H,-3.6965260595,0.1293363607,2.269385686|H,-5.2477335079,0 .7689737451,-0.2961006749|C,-5.9992024825,-0.712477589,1.0745232161|H, -7.0702438505,-0.6489010234,0.8470023568|H,-5.8687394642,-1.0620219731 ,2.1045755997|C,-5.2833552969,-1.740871978,0.0625285724|H,-5.387167639 2,-2.7822700615,0.405798418|H,-5.8387590065,-1.683334754,-0.8835150841 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File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 20:34:36 2018.