Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2652. 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 01-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\E xercise 1\2016.10.27\minimise butadiene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ----------------------- Optimisation to minimum ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 4.07089 1.12578 -0.13274 C 5.46605 1.12578 -0.13274 H 3.52113 0.17346 -0.13229 H 6.01556 0.17327 -0.13142 C 6.14383 2.29931 -0.13274 H 7.21382 2.30339 -0.13402 H 5.60714 3.22498 -0.13146 C 3.39333 2.29943 -0.1334 H 2.32334 2.3037 -0.13546 H 3.93018 3.22501 -0.13187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,3) 1.0996 estimate D2E/DX2 ! ! R3 R(1,8) 1.3552 estimate D2E/DX2 ! ! R4 R(2,4) 1.0997 estimate D2E/DX2 ! ! R5 R(2,5) 1.3552 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9972 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.9985 estimate D2E/DX2 ! ! A3 A(3,1,8) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,4) 119.9808 estimate D2E/DX2 ! ! A5 A(1,2,5) 120.0086 estimate D2E/DX2 ! ! A6 A(4,2,5) 120.0106 estimate D2E/DX2 ! ! A7 A(2,5,6) 120.2269 estimate D2E/DX2 ! ! A8 A(2,5,7) 119.8865 estimate D2E/DX2 ! ! A9 A(6,5,7) 119.8865 estimate D2E/DX2 ! ! A10 A(1,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(1,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.052 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.9729 estimate D2E/DX2 ! ! D3 D(8,1,2,4) 179.9532 estimate D2E/DX2 ! ! D4 D(8,1,2,5) 0.0323 estimate D2E/DX2 ! ! D5 D(2,1,8,9) 179.8729 estimate D2E/DX2 ! ! D6 D(2,1,8,10) -0.1271 estimate D2E/DX2 ! ! D7 D(3,1,8,9) -0.1219 estimate D2E/DX2 ! ! D8 D(3,1,8,10) 179.8781 estimate D2E/DX2 ! ! D9 D(1,2,5,6) -179.9209 estimate D2E/DX2 ! ! D10 D(1,2,5,7) 0.0791 estimate D2E/DX2 ! ! D11 D(4,2,5,6) 0.1582 estimate D2E/DX2 ! ! D12 D(4,2,5,7) -179.8418 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.070894 1.125778 -0.132739 2 6 0 5.466054 1.125778 -0.132739 3 1 0 3.521135 0.173461 -0.132289 4 1 0 6.015562 0.173265 -0.131424 5 6 0 6.143830 2.299314 -0.132739 6 1 0 7.213822 2.303391 -0.134015 7 1 0 5.607136 3.224980 -0.131458 8 6 0 3.393325 2.299434 -0.133401 9 1 0 2.323336 2.303701 -0.135456 10 1 0 3.930182 3.225005 -0.131865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 H 1.099610 2.165553 0.000000 4 H 2.165414 1.099655 2.494427 0.000000 5 C 2.382069 1.355200 3.376060 2.129915 0.000000 6 H 3.356303 2.107479 4.262927 2.444028 1.070000 7 H 2.601287 2.103938 3.696373 3.078924 1.070000 8 C 1.355200 2.381947 2.129811 3.375903 2.750505 9 H 2.107479 3.356216 2.443901 4.262781 3.820498 10 H 2.103938 2.601087 3.078838 3.696204 2.399405 6 7 8 9 10 6 H 0.000000 7 H 1.852234 0.000000 8 C 3.820499 2.399500 0.000000 9 H 4.890486 3.410589 1.070000 0.000000 10 H 3.410523 1.676954 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 0.697626 0.624416 0.000159 2 6 0 -0.697534 0.624402 -0.000163 3 1 0 1.247376 1.576739 0.000528 4 1 0 -1.247051 1.576910 0.000816 5 6 0 -1.375299 -0.549140 -0.000063 6 1 0 -2.445290 -0.553228 -0.001586 7 1 0 -0.838596 -1.474800 0.001545 8 6 0 1.375207 -0.549233 -0.000089 9 1 0 2.445197 -0.553489 -0.001895 10 1 0 0.838359 -1.474809 0.001526 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0034974 6.8595689 5.0402312 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.318322856476 1.179976046001 0.000301138377 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.318147384445 1.179949493561 -0.000308580223 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 2.357198548027 2.979604973752 0.000997029616 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -2.356585595897 2.979928245114 0.001541436577 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -2.598937678223 -1.037724111218 -0.000118344671 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -4.620927831862 -1.045450267795 -0.002996218464 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -1.584716191855 -2.786969007966 0.002920166622 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.598764029456 -1.037899108231 -0.000168427958 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 4.620752111623 -1.045943075907 -0.003580658659 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 1.584268020380 -2.786984787870 0.002883531163 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.8224750702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.581709631623E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.0044 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.06434 -0.92623 -0.82108 -0.66576 -0.63670 Alpha occ. eigenvalues -- -0.55418 -0.50914 -0.45698 -0.45027 -0.44413 Alpha occ. eigenvalues -- -0.34252 Alpha virt. eigenvalues -- 0.00319 0.07387 0.17470 0.18307 0.21335 Alpha virt. eigenvalues -- 0.21430 0.21663 0.22290 0.23508 0.23607 Alpha virt. eigenvalues -- 0.25105 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.06434 -0.92623 -0.82108 -0.66576 -0.63670 1 1 C 1S 0.49962 -0.32220 -0.30765 0.30372 0.01752 2 1PX -0.09074 -0.22830 0.20665 0.18478 0.33523 3 1PY -0.11198 0.10926 -0.24977 0.14633 0.23002 4 1PZ -0.00003 0.00003 -0.00002 0.00005 -0.00010 5 2 C 1S 0.49960 0.32221 -0.30768 -0.30370 0.01772 6 1PX 0.09075 -0.22833 -0.20664 0.18450 -0.33535 7 1PY -0.11196 -0.10927 -0.24977 -0.14619 0.23012 8 1PZ 0.00009 0.00004 -0.00011 -0.00009 -0.00011 9 3 H 1S 0.16044 -0.15350 -0.20040 0.27939 0.24506 10 4 H 1S 0.16042 0.15347 -0.20044 -0.27919 0.24522 11 5 C 1S 0.36741 0.47114 0.35818 0.25615 0.08909 12 1PX 0.11786 -0.00697 -0.05701 -0.11365 -0.36972 13 1PY 0.10359 0.11529 -0.15493 -0.31383 0.15105 14 1PZ 0.00004 -0.00004 0.00003 0.00000 -0.00044 15 6 H 1S 0.11814 0.22383 0.20163 0.20461 0.27863 16 7 H 1S 0.17402 0.15233 0.25268 0.23539 -0.17068 17 8 C 1S 0.36746 -0.47106 0.35824 -0.25609 0.08924 18 1PX -0.11785 -0.00700 0.05700 -0.11338 0.36985 19 1PY 0.10362 -0.11530 -0.15493 0.31395 0.15075 20 1PZ 0.00005 0.00002 0.00003 0.00006 -0.00048 21 9 H 1S 0.11816 -0.22380 0.20167 -0.20445 0.27878 22 10 H 1S 0.17404 -0.15228 0.25270 -0.23549 -0.17052 6 7 8 9 10 O O O O O Eigenvalues -- -0.55418 -0.50914 -0.45698 -0.45027 -0.44413 1 1 C 1S 0.01549 -0.05516 -0.03296 0.06603 0.00055 2 1PX 0.20018 0.01607 0.45652 0.01252 -0.00529 3 1PY -0.38375 0.28462 0.10542 0.35094 -0.00092 4 1PZ -0.00035 -0.00031 0.00675 -0.00036 0.56841 5 2 C 1S 0.01551 0.05518 -0.03313 -0.06591 0.00016 6 1PX -0.20021 0.01592 -0.45649 0.01378 0.00527 7 1PY -0.38377 -0.28455 0.10460 -0.35121 -0.00216 8 1PZ -0.00043 0.00001 0.00662 -0.00140 0.56840 9 3 H 1S -0.15960 0.16007 0.24312 0.30051 -0.00246 10 4 H 1S -0.15965 -0.15998 0.24236 -0.30118 -0.00339 11 5 C 1S -0.01350 0.06483 -0.01216 0.00962 0.00020 12 1PX 0.08542 0.49835 0.33505 -0.13542 -0.00449 13 1PY 0.44188 0.01156 -0.02683 0.41033 0.00152 14 1PZ -0.00047 0.00061 0.00541 -0.00166 0.42052 15 6 H 1S -0.07747 -0.33189 -0.27447 0.10518 0.00329 16 7 H 1S -0.27965 0.16552 0.17760 -0.29018 -0.00269 17 8 C 1S -0.01350 -0.06485 -0.01214 -0.00960 0.00012 18 1PX -0.08532 0.49820 -0.33560 -0.13457 0.00446 19 1PY 0.44187 -0.01169 -0.02796 -0.41027 0.00018 20 1PZ -0.00033 -0.00094 0.00561 0.00034 0.42053 21 9 H 1S -0.07745 0.33177 -0.27486 -0.10443 0.00317 22 10 H 1S -0.27964 -0.16542 0.17849 0.28970 -0.00189 11 12 13 14 15 O V V V V Eigenvalues -- -0.34252 0.00319 0.07387 0.17470 0.18307 1 1 C 1S 0.00017 0.00001 -0.00009 -0.18305 -0.02845 2 1PX 0.00001 -0.00004 0.00021 0.59164 -0.01887 3 1PY 0.00031 0.00009 0.00014 -0.08135 0.40676 4 1PZ -0.41091 -0.42057 -0.57545 0.00028 0.00017 5 2 C 1S -0.00034 0.00025 -0.00013 0.18306 -0.02821 6 1PX -0.00011 0.00019 0.00026 0.59164 0.02000 7 1PY -0.00035 0.00016 -0.00025 0.08050 0.40693 8 1PZ 0.41091 -0.42055 0.57547 -0.00009 0.00029 9 3 H 1S 0.00033 -0.00022 -0.00014 -0.09193 -0.35594 10 4 H 1S -0.00024 -0.00032 0.00031 0.09267 -0.35573 11 5 C 1S 0.00000 0.00003 0.00004 0.04309 0.07876 12 1PX -0.00095 -0.00072 0.00060 0.19213 0.05641 13 1PY 0.00084 0.00046 -0.00031 0.11106 0.37546 14 1PZ 0.57547 0.56843 -0.41092 0.00037 -0.00042 15 6 H 1S 0.00017 -0.00012 0.00020 0.21552 -0.00599 16 7 H 1S -0.00031 0.00015 -0.00024 -0.06128 0.23743 17 8 C 1S 0.00002 0.00003 -0.00002 -0.04329 0.07868 18 1PX -0.00116 0.00085 0.00068 0.19224 -0.05592 19 1PY -0.00070 0.00039 0.00027 -0.11174 0.37523 20 1PZ -0.57545 0.56846 0.41090 -0.00053 -0.00030 21 9 H 1S -0.00024 -0.00016 -0.00024 -0.21548 -0.00645 22 10 H 1S 0.00031 0.00015 0.00022 0.06091 0.23755 16 17 18 19 20 V V V V V Eigenvalues -- 0.21335 0.21430 0.21663 0.22290 0.23508 1 1 C 1S -0.49849 0.29613 0.05292 -0.09538 0.24006 2 1PX -0.01123 0.19120 -0.02956 -0.06324 0.21728 3 1PY -0.00507 -0.11831 -0.44348 -0.17681 0.05709 4 1PZ -0.00003 0.00006 -0.00026 -0.00004 -0.00009 5 2 C 1S 0.50064 0.29236 -0.05386 -0.09546 0.23995 6 1PX -0.01263 -0.19124 -0.02892 0.06317 -0.21724 7 1PY 0.00431 -0.11677 0.44395 -0.17672 0.05708 8 1PZ 0.00033 0.00023 0.00030 -0.00012 0.00012 9 3 H 1S 0.37892 -0.19949 0.32031 0.21472 -0.27828 10 4 H 1S -0.38043 -0.19788 -0.31975 0.21468 -0.27813 11 5 C 1S -0.18851 -0.18263 0.07985 -0.37059 -0.22616 12 1PX -0.12285 -0.39904 0.02360 0.01469 0.25174 13 1PY -0.23395 -0.08751 0.34236 0.22824 -0.21362 14 1PZ -0.00002 -0.00055 -0.00043 -0.00007 0.00046 15 6 H 1S 0.03724 -0.25111 -0.04108 0.28264 0.37857 16 7 H 1S 0.00839 0.24414 0.26649 0.37416 -0.10536 17 8 C 1S 0.18709 -0.18426 -0.07915 -0.37070 -0.22622 18 1PX -0.12001 0.40002 0.02213 -0.01478 -0.25170 19 1PY 0.23335 -0.09041 -0.34219 0.22811 -0.21354 20 1PZ 0.00001 -0.00064 0.00034 -0.00006 0.00053 21 9 H 1S -0.03891 -0.25073 0.04193 0.28284 0.37855 22 10 H 1S -0.00658 0.24332 -0.26746 0.37405 -0.10523 21 22 V V Eigenvalues -- 0.23607 0.25105 1 1 C 1S 0.09973 -0.02578 2 1PX -0.24273 0.05846 3 1PY -0.03970 0.23959 4 1PZ 0.00007 -0.00002 5 2 C 1S -0.09978 0.02584 6 1PX -0.24268 0.05839 7 1PY 0.03963 -0.23959 8 1PZ -0.00013 0.00001 9 3 H 1S 0.06503 -0.15174 10 4 H 1S -0.06490 0.15168 11 5 C 1S -0.22065 -0.34069 12 1PX 0.38046 -0.15367 13 1PY -0.03802 0.18465 14 1PZ 0.00052 -0.00035 15 6 H 1S 0.47894 0.08963 16 7 H 1S -0.03403 0.48343 17 8 C 1S 0.22055 0.34065 18 1PX 0.38044 -0.15370 19 1PY 0.03799 -0.18465 20 1PZ -0.00058 0.00038 21 9 H 1S -0.47885 -0.08960 22 10 H 1S 0.03409 -0.48342 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09873 2 1PX 0.02926 0.99702 3 1PY 0.06444 0.03606 1.04746 4 1PZ 0.00001 -0.00009 -0.00005 0.98396 5 2 C 1S 0.28492 -0.48922 -0.00225 -0.00001 1.09872 6 1PX 0.48923 -0.65043 0.00886 0.00013 -0.02927 7 1PY -0.00228 -0.00881 0.09717 -0.00010 0.06443 8 1PZ 0.00020 -0.00035 -0.00008 0.30857 -0.00013 9 3 H 1S 0.56189 0.39647 0.70093 -0.00002 -0.01932 10 4 H 1S -0.01930 0.02393 0.00003 -0.00003 0.56185 11 5 C 1S -0.00363 0.00644 0.00913 0.00002 0.30416 12 1PX -0.01696 0.02114 -0.00907 -0.00001 0.25758 13 1PY 0.00758 0.01286 0.00681 0.00001 0.43178 14 1PZ 0.00003 0.00002 0.00004 0.00520 -0.00037 15 6 H 1S 0.05001 -0.06756 -0.00373 0.00004 -0.01090 16 7 H 1S -0.01969 0.02413 0.00109 -0.00005 0.00360 17 8 C 1S 0.30414 0.24284 -0.43394 -0.00009 -0.00363 18 1PX -0.25749 -0.07376 0.31721 0.00126 0.01695 19 1PY 0.43179 0.32764 -0.44942 0.00039 0.00758 20 1PZ 0.00008 0.00019 -0.00023 0.95105 0.00000 21 9 H 1S -0.01089 0.00149 0.00935 -0.00008 0.05001 22 10 H 1S 0.00360 -0.00600 0.01558 0.00009 -0.01969 6 7 8 9 10 6 1PX 0.99701 7 1PY -0.03607 1.04746 8 1PZ 0.00007 -0.00005 0.98394 9 3 H 1S -0.02394 0.00002 -0.00005 0.85617 10 4 H 1S -0.39638 0.70101 0.00021 -0.01453 0.85618 11 5 C 1S -0.24288 -0.43389 0.00002 0.04142 -0.00856 12 1PX -0.07384 -0.31727 -0.00100 0.03193 -0.00205 13 1PY -0.32768 -0.44931 0.00062 0.05483 -0.02493 14 1PZ -0.00017 -0.00014 0.95105 0.00009 0.00021 15 6 H 1S -0.00150 0.00935 -0.00008 -0.01251 -0.01732 16 7 H 1S 0.00601 0.01558 0.00008 0.00990 0.08338 17 8 C 1S -0.00644 0.00913 0.00001 -0.00855 0.04142 18 1PX 0.02112 0.00907 0.00003 0.00204 -0.03192 19 1PY -0.01286 0.00681 -0.00001 -0.02491 0.05483 20 1PZ -0.00011 0.00005 0.00522 0.00008 0.00009 21 9 H 1S 0.06756 -0.00374 0.00007 -0.01731 -0.01251 22 10 H 1S -0.02412 0.00108 -0.00006 0.08337 0.00991 11 12 13 14 15 11 5 C 1S 1.12686 12 1PX -0.03334 1.10613 13 1PY -0.06197 -0.04199 1.06764 14 1PZ 0.00004 0.00006 0.00005 1.01606 15 6 H 1S 0.56440 -0.80725 -0.00573 -0.00092 0.85353 16 7 H 1S 0.56171 0.39761 -0.69742 0.00089 -0.01266 17 8 C 1S -0.04044 -0.02793 0.02355 -0.00004 0.01514 18 1PX 0.02793 0.01160 -0.01710 -0.00041 -0.00981 19 1PY 0.02355 0.01709 -0.05357 -0.00014 -0.00879 20 1PZ -0.00006 0.00034 -0.00019 -0.30857 0.00003 21 9 H 1S 0.01514 0.00981 -0.00878 0.00003 0.00147 22 10 H 1S 0.00173 0.02247 -0.00386 -0.00002 -0.00046 16 17 18 19 20 16 7 H 1S 0.84646 17 8 C 1S 0.00173 1.12687 18 1PX -0.02246 0.03333 1.10614 19 1PY -0.00385 -0.06197 0.04199 1.06764 20 1PZ -0.00001 -0.00001 -0.00003 -0.00001 1.01604 21 9 H 1S -0.00046 0.56439 0.80726 -0.00587 -0.00106 22 10 H 1S 0.08615 0.56171 -0.39772 -0.69736 0.00091 21 22 21 9 H 1S 0.85354 22 10 H 1S -0.01266 0.84645 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.09873 2 1PX 0.00000 0.99702 3 1PY 0.00000 0.00000 1.04746 4 1PZ 0.00000 0.00000 0.00000 0.98396 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.09872 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.99701 7 1PY 0.00000 1.04746 8 1PZ 0.00000 0.00000 0.98394 9 3 H 1S 0.00000 0.00000 0.00000 0.85617 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85618 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.12686 12 1PX 0.00000 1.10613 13 1PY 0.00000 0.00000 1.06764 14 1PZ 0.00000 0.00000 0.00000 1.01606 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85353 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.84646 17 8 C 1S 0.00000 1.12687 18 1PX 0.00000 0.00000 1.10614 19 1PY 0.00000 0.00000 0.00000 1.06764 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01604 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85354 22 10 H 1S 0.00000 0.84645 Gross orbital populations: 1 1 1 C 1S 1.09873 2 1PX 0.99702 3 1PY 1.04746 4 1PZ 0.98396 5 2 C 1S 1.09872 6 1PX 0.99701 7 1PY 1.04746 8 1PZ 0.98394 9 3 H 1S 0.85617 10 4 H 1S 0.85618 11 5 C 1S 1.12686 12 1PX 1.10613 13 1PY 1.06764 14 1PZ 1.01606 15 6 H 1S 0.85353 16 7 H 1S 0.84646 17 8 C 1S 1.12687 18 1PX 1.10614 19 1PY 1.06764 20 1PZ 1.01604 21 9 H 1S 0.85354 22 10 H 1S 0.84645 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.127158 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.127135 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856168 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856176 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.316693 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853534 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846456 0.000000 0.000000 0.000000 8 C 0.000000 4.316684 0.000000 0.000000 9 H 0.000000 0.000000 0.853540 0.000000 10 H 0.000000 0.000000 0.000000 0.846455 Mulliken charges: 1 1 C -0.127158 2 C -0.127135 3 H 0.143832 4 H 0.143824 5 C -0.316693 6 H 0.146466 7 H 0.153544 8 C -0.316684 9 H 0.146460 10 H 0.153545 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016674 2 C 0.016688 5 C -0.016683 8 C -0.016679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1140 Z= 0.0013 Tot= 0.1140 N-N= 7.182247507023D+01 E-N=-1.166195325051D+02 KE=-1.316640358841D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.064344 -1.041342 2 O -0.926232 -0.904756 3 O -0.821077 -0.806606 4 O -0.665765 -0.658452 5 O -0.636701 -0.600584 6 O -0.554178 -0.490705 7 O -0.509135 -0.477584 8 O -0.456977 -0.432838 9 O -0.450273 -0.433164 10 O -0.444133 -0.408596 11 O -0.342522 -0.328575 12 V 0.003189 -0.251458 13 V 0.073870 -0.203862 14 V 0.174705 -0.140568 15 V 0.183067 -0.180432 16 V 0.213347 -0.209304 17 V 0.214296 -0.179066 18 V 0.216626 -0.156464 19 V 0.222904 -0.219345 20 V 0.235081 -0.188738 21 V 0.236071 -0.177699 22 V 0.251054 -0.191747 Total kinetic energy from orbitals=-1.316640358841D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.066038506 0.008035460 -0.000007510 2 6 0.066045452 0.007974158 0.000165200 3 1 0.003143495 0.001671133 -0.000044908 4 1 -0.003131323 0.001697160 -0.000091213 5 6 0.003754400 -0.027134498 -0.000015988 6 1 0.004172673 0.006622166 0.000034835 7 1 0.005565806 0.010814767 -0.000045891 8 6 -0.003773763 -0.027122273 0.000010316 9 1 -0.004172478 0.006624215 0.000043098 10 1 -0.005565756 0.010817711 -0.000047940 ------------------------------------------------------------------- Cartesian Forces: Max 0.066045452 RMS 0.018969602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076407008 RMS 0.017404409 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02153 0.02417 0.02417 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33720 0.33725 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.46432 0.53930 0.53930 RFO step: Lambda=-2.89034284D-02 EMin= 2.15277965D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.973 Iteration 1 RMS(Cart)= 0.22275052 RMS(Int)= 0.01009354 Iteration 2 RMS(Cart)= 0.01459757 RMS(Int)= 0.00005705 Iteration 3 RMS(Cart)= 0.00013119 RMS(Int)= 0.00000136 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.07641 0.00000 0.15070 0.15070 2.78717 R2 2.07796 -0.00302 0.00000 -0.00802 -0.00802 2.06994 R3 2.56096 -0.00163 0.00000 -0.00279 -0.00279 2.55817 R4 2.07805 -0.00303 0.00000 -0.00806 -0.00806 2.06998 R5 2.56096 -0.00165 0.00000 -0.00282 -0.00282 2.55813 R6 2.02201 0.00420 0.00000 0.01018 0.01018 2.03219 R7 2.02201 0.00656 0.00000 0.01592 0.01592 2.03792 R8 2.02201 0.00420 0.00000 0.01018 0.01018 2.03219 R9 2.02201 0.00656 0.00000 0.01592 0.01592 2.03793 A1 2.09435 -0.01918 0.00000 -0.07742 -0.07742 2.01693 A2 2.09437 0.03445 0.00000 0.13464 0.13464 2.22901 A3 2.09447 -0.01526 0.00000 -0.05722 -0.05722 2.03725 A4 2.09406 -0.01915 0.00000 -0.07724 -0.07724 2.01682 A5 2.09455 0.03442 0.00000 0.13452 0.13452 2.22907 A6 2.09458 -0.01527 0.00000 -0.05728 -0.05728 2.03729 A7 2.09836 0.00200 0.00000 0.01032 0.01032 2.10868 A8 2.09241 0.00935 0.00000 0.04815 0.04815 2.14057 A9 2.09241 -0.01135 0.00000 -0.05847 -0.05847 2.03394 A10 2.09836 0.00200 0.00000 0.01032 0.01032 2.10868 A11 2.09241 0.00935 0.00000 0.04817 0.04817 2.14058 A12 2.09241 -0.01136 0.00000 -0.05849 -0.05849 2.03393 D1 -0.00091 0.00003 0.00000 0.00048 0.00047 -0.00044 D2 -3.14112 -0.00002 0.00000 -0.00042 -0.00042 -3.14154 D3 3.14078 0.00003 0.00000 0.00051 0.00051 3.14129 D4 0.00056 -0.00002 0.00000 -0.00038 -0.00038 0.00019 D5 3.13937 0.00004 0.00000 0.00071 0.00071 3.14008 D6 -0.00222 0.00004 0.00000 0.00064 0.00064 -0.00158 D7 -0.00213 0.00004 0.00000 0.00074 0.00074 -0.00138 D8 3.13947 0.00004 0.00000 0.00068 0.00068 3.14014 D9 -3.14021 -0.00001 0.00000 -0.00010 -0.00010 -3.14031 D10 0.00138 -0.00002 0.00000 -0.00028 -0.00027 0.00111 D11 0.00276 -0.00006 0.00000 -0.00098 -0.00098 0.00178 D12 -3.13883 -0.00007 0.00000 -0.00115 -0.00116 -3.13999 Item Value Threshold Converged? Maximum Force 0.076407 0.000450 NO RMS Force 0.017404 0.000300 NO Maximum Displacement 0.689082 0.001800 NO RMS Displacement 0.230348 0.001200 NO Predicted change in Energy=-1.574177D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.031036 1.203239 -0.132819 2 6 0 5.505945 1.203173 -0.132527 3 1 0 3.558362 0.215107 -0.132693 4 1 0 5.978435 0.214929 -0.131783 5 6 0 6.334121 2.273988 -0.132540 6 1 0 7.401717 2.144786 -0.133493 7 1 0 5.971727 3.289697 -0.131774 8 6 0 3.203006 2.274191 -0.133360 9 1 0 2.135390 2.145146 -0.134924 10 1 0 3.565536 3.289853 -0.132212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474909 0.000000 3 H 1.095366 2.183885 0.000000 4 H 2.183831 1.095388 2.420073 0.000000 5 C 2.539823 1.353706 3.455984 2.089554 0.000000 6 H 3.499714 2.116740 4.300586 2.397933 1.075386 7 H 2.849489 2.137881 3.908636 3.074775 1.078423 8 C 1.353725 2.539804 2.089523 3.455947 3.131115 9 H 2.116758 3.499708 2.397896 4.300551 4.200707 10 H 2.137907 2.849459 3.074754 3.908611 2.949075 6 7 8 9 10 6 H 0.000000 7 H 1.831856 0.000000 8 C 4.200705 2.949079 0.000000 9 H 5.266327 4.003434 1.075388 0.000000 10 H 4.003432 2.406191 1.078424 1.831850 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 0.737457 0.564374 0.000111 2 6 0 -0.737452 0.564351 0.000022 3 1 0 1.210072 1.552535 0.000234 4 1 0 -1.210001 1.552567 0.000518 5 6 0 -1.565563 -0.506513 -0.000068 6 1 0 -2.633167 -0.377376 -0.001315 7 1 0 -1.203108 -1.522200 0.000921 8 6 0 1.565552 -0.506528 -0.000078 9 1 0 2.633160 -0.377419 -0.001383 10 1 0 1.203083 -1.522211 0.001105 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4062100 5.5100289 4.3820702 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.2483569759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\Exercise 1\2016.10.27\minimise butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 -0.000001 -0.000021 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.491701154521E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006348785 0.015472523 0.000001997 2 6 0.006336542 0.015430907 0.000074099 3 1 0.004478677 -0.002130018 -0.000028437 4 1 -0.004475045 -0.002118462 -0.000047892 5 6 -0.022388763 -0.017224536 -0.000015993 6 1 0.002018532 0.003269062 0.000032179 7 1 0.002285001 0.000637234 -0.000031165 8 6 0.022394324 -0.017240593 0.000022877 9 1 -0.002016744 0.003268550 0.000029320 10 1 -0.002283739 0.000635334 -0.000036985 ------------------------------------------------------------------- Cartesian Forces: Max 0.022394324 RMS 0.008649734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021618291 RMS 0.006922669 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.00D-03 DEPred=-1.57D-02 R= 5.72D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0003D-01 Trust test= 5.72D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02420 0.02420 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.14855 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16157 0.22000 0.26077 Eigenvalues --- 0.33712 0.33723 0.37057 0.37230 0.37230 Eigenvalues --- 0.37254 0.46005 0.53930 0.65715 RFO step: Lambda=-1.89922100D-03 EMin= 2.15277968D-02 Quartic linear search produced a step of -0.22882. Iteration 1 RMS(Cart)= 0.05643239 RMS(Int)= 0.00072858 Iteration 2 RMS(Cart)= 0.00079863 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78717 -0.01622 -0.03448 0.01246 -0.02202 2.76515 R2 2.06994 -0.00001 0.00184 -0.00197 -0.00013 2.06981 R3 2.55817 -0.02162 0.00064 -0.03153 -0.03090 2.52727 R4 2.06998 -0.00002 0.00185 -0.00200 -0.00015 2.06983 R5 2.55813 -0.02160 0.00065 -0.03152 -0.03087 2.52726 R6 2.03219 0.00161 -0.00233 0.00585 0.00352 2.03571 R7 2.03792 -0.00017 -0.00364 0.00361 -0.00003 2.03789 R8 2.03219 0.00161 -0.00233 0.00585 0.00352 2.03571 R9 2.03793 -0.00017 -0.00364 0.00361 -0.00003 2.03789 A1 2.01693 -0.00084 0.01771 -0.02513 -0.00742 2.00951 A2 2.22901 -0.00859 -0.03081 -0.00201 -0.03282 2.19619 A3 2.03725 0.00943 0.01309 0.02714 0.04024 2.07748 A4 2.01682 -0.00083 0.01767 -0.02505 -0.00738 2.00945 A5 2.22907 -0.00860 -0.03078 -0.00206 -0.03284 2.19623 A6 2.03729 0.00942 0.01311 0.02711 0.04021 2.07751 A7 2.10868 0.00312 -0.00236 0.01658 0.01422 2.12290 A8 2.14057 0.00085 -0.01102 0.01217 0.00115 2.14172 A9 2.03394 -0.00397 0.01338 -0.02875 -0.01537 2.01857 A10 2.10868 0.00312 -0.00236 0.01658 0.01422 2.12290 A11 2.14058 0.00085 -0.01102 0.01216 0.00114 2.14172 A12 2.03393 -0.00397 0.01338 -0.02875 -0.01536 2.01857 D1 -0.00044 0.00001 -0.00011 -0.00002 -0.00012 -0.00056 D2 -3.14154 -0.00001 0.00010 -0.00002 0.00007 -3.14146 D3 3.14129 0.00001 -0.00012 -0.00003 -0.00015 3.14114 D4 0.00019 -0.00001 0.00009 -0.00004 0.00005 0.00023 D5 3.14008 0.00003 -0.00016 0.00036 0.00020 3.14028 D6 -0.00158 0.00003 -0.00015 0.00047 0.00033 -0.00125 D7 -0.00138 0.00003 -0.00017 0.00035 0.00018 -0.00121 D8 3.14014 0.00003 -0.00016 0.00046 0.00031 3.14045 D9 -3.14031 -0.00002 0.00002 -0.00049 -0.00047 -3.14078 D10 0.00111 -0.00002 0.00006 -0.00034 -0.00028 0.00083 D11 0.00178 -0.00004 0.00022 -0.00049 -0.00026 0.00152 D12 -3.13999 -0.00003 0.00026 -0.00033 -0.00006 -3.14005 Item Value Threshold Converged? Maximum Force 0.021618 0.000450 NO RMS Force 0.006923 0.000300 NO Maximum Displacement 0.156800 0.001800 NO RMS Displacement 0.056522 0.001200 NO Predicted change in Energy=-1.439398D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.036857 1.188271 -0.132853 2 6 0 5.500111 1.188192 -0.132637 3 1 0 3.571547 0.196728 -0.132726 4 1 0 5.965257 0.196559 -0.131819 5 6 0 6.283130 2.272369 -0.132597 6 1 0 7.357479 2.193386 -0.133175 7 1 0 5.888755 3.276077 -0.131971 8 6 0 3.253994 2.272568 -0.133298 9 1 0 2.179634 2.193741 -0.134640 10 1 0 3.648511 3.276218 -0.132409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463254 0.000000 3 H 1.095295 2.168493 0.000000 4 H 2.168460 1.095307 2.393711 0.000000 5 C 2.494195 1.337370 3.414816 2.100008 0.000000 6 H 3.469407 2.111925 4.280178 2.434256 1.077249 7 H 2.790781 2.123748 3.853809 3.080468 1.078406 8 C 1.337376 2.494176 2.099988 3.414786 3.029136 9 H 2.111930 3.469395 2.434232 4.280150 4.104250 10 H 2.123755 2.790749 3.080452 3.853779 2.819385 6 7 8 9 10 6 H 0.000000 7 H 1.824657 0.000000 8 C 4.104249 2.819397 0.000000 9 H 5.177846 3.863811 1.077249 0.000000 10 H 3.863803 2.240244 1.078406 1.824654 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 0.731632 0.573810 0.000089 2 6 0 -0.731622 0.573800 -0.000047 3 1 0 1.196882 1.565382 0.000209 4 1 0 -1.196828 1.565405 0.000539 5 6 0 -1.514574 -0.510425 -0.000065 6 1 0 -2.588928 -0.431507 -0.000912 7 1 0 -1.120138 -1.514108 0.000777 8 6 0 1.514562 -0.510438 -0.000037 9 1 0 2.588917 -0.431546 -0.001130 10 1 0 1.120106 -1.514113 0.000879 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9874613 5.8205322 4.5567828 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7165257408 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\Exercise 1\2016.10.27\minimise butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.472827674931E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003664319 -0.000293748 -0.000000201 2 6 0.003660053 -0.000313627 0.000086732 3 1 0.001795876 -0.001114148 -0.000024091 4 1 -0.001793350 -0.001107737 -0.000049074 5 6 -0.004610197 -0.003311176 -0.000006042 6 1 0.001710722 0.002820576 0.000020854 7 1 0.002103919 0.001907333 -0.000030487 8 6 0.004610793 -0.003315740 0.000001399 9 1 -0.001710320 0.002820688 0.000028523 10 1 -0.002103178 0.001907580 -0.000027613 ------------------------------------------------------------------- Cartesian Forces: Max 0.004610793 RMS 0.002147034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003797938 RMS 0.001529142 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.89D-03 DEPred=-1.44D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 9.38D-02 DXNew= 8.4853D-01 2.8140D-01 Trust test= 1.31D+00 RLast= 9.38D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02426 0.02426 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.12023 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16167 0.21779 0.22000 Eigenvalues --- 0.33722 0.33730 0.36825 0.37230 0.37230 Eigenvalues --- 0.37242 0.46248 0.53930 0.73760 RFO step: Lambda=-4.90074214D-04 EMin= 2.15277946D-02 Quartic linear search produced a step of 0.16027. Iteration 1 RMS(Cart)= 0.01722639 RMS(Int)= 0.00019636 Iteration 2 RMS(Cart)= 0.00020851 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76515 0.00107 -0.00353 0.00802 0.00449 2.76964 R2 2.06981 0.00025 -0.00002 0.00072 0.00070 2.07051 R3 2.52727 0.00068 -0.00495 0.00313 -0.00183 2.52545 R4 2.06983 0.00024 -0.00002 0.00070 0.00068 2.07051 R5 2.52726 0.00068 -0.00495 0.00313 -0.00181 2.52545 R6 2.03571 0.00150 0.00056 0.00492 0.00548 2.04119 R7 2.03789 0.00101 0.00000 0.00365 0.00364 2.04154 R8 2.03571 0.00150 0.00056 0.00492 0.00548 2.04119 R9 2.03789 0.00101 -0.00001 0.00365 0.00364 2.04153 A1 2.00951 -0.00147 -0.00119 -0.01270 -0.01389 1.99563 A2 2.19619 -0.00141 -0.00526 -0.00416 -0.00942 2.18677 A3 2.07748 0.00288 0.00645 0.01686 0.02331 2.10079 A4 2.00945 -0.00146 -0.00118 -0.01265 -0.01383 1.99562 A5 2.19623 -0.00142 -0.00526 -0.00419 -0.00945 2.18677 A6 2.07751 0.00288 0.00644 0.01684 0.02328 2.10079 A7 2.12290 0.00218 0.00228 0.01554 0.01782 2.14072 A8 2.14172 0.00161 0.00018 0.01217 0.01235 2.15407 A9 2.01857 -0.00380 -0.00246 -0.02771 -0.03017 1.98840 A10 2.12290 0.00218 0.00228 0.01554 0.01782 2.14072 A11 2.14172 0.00161 0.00018 0.01216 0.01235 2.15407 A12 2.01857 -0.00380 -0.00246 -0.02770 -0.03017 1.98840 D1 -0.00056 0.00001 -0.00002 0.00051 0.00049 -0.00007 D2 -3.14146 -0.00001 0.00001 -0.00042 -0.00041 3.14131 D3 3.14114 0.00001 -0.00002 0.00045 0.00042 3.14157 D4 0.00023 -0.00001 0.00001 -0.00048 -0.00047 -0.00024 D5 3.14028 0.00003 0.00003 0.00099 0.00102 3.14130 D6 -0.00125 0.00002 0.00005 0.00083 0.00089 -0.00037 D7 -0.00121 0.00002 0.00003 0.00093 0.00096 -0.00025 D8 3.14045 0.00002 0.00005 0.00077 0.00082 3.14127 D9 -3.14078 -0.00001 -0.00008 -0.00014 -0.00022 -3.14100 D10 0.00083 -0.00001 -0.00004 -0.00050 -0.00055 0.00029 D11 0.00152 -0.00003 -0.00004 -0.00110 -0.00115 0.00037 D12 -3.14005 -0.00004 -0.00001 -0.00146 -0.00148 -3.14153 Item Value Threshold Converged? Maximum Force 0.003798 0.000450 NO RMS Force 0.001529 0.000300 NO Maximum Displacement 0.050487 0.001800 NO RMS Displacement 0.017269 0.001200 NO Predicted change in Energy=-2.951697D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.035667 1.179260 -0.132915 2 6 0 5.501296 1.179162 -0.132382 3 1 0 3.584004 0.181021 -0.133059 4 1 0 5.952820 0.180858 -0.132128 5 6 0 6.273488 2.269901 -0.132427 6 1 0 7.352491 2.220097 -0.132561 7 1 0 5.881334 3.276547 -0.132615 8 6 0 3.263629 2.270108 -0.133264 9 1 0 2.184620 2.220457 -0.133920 10 1 0 3.655926 3.276698 -0.132854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465629 0.000000 3 H 1.095665 2.161549 0.000000 4 H 2.161547 1.095667 2.368816 0.000000 5 C 2.489445 1.336410 3.405399 2.113511 0.000000 6 H 3.476299 2.123786 4.284778 2.473373 1.080151 7 H 2.793760 2.131538 3.854868 3.096515 1.080334 8 C 1.336410 2.489441 2.113510 3.405395 3.009859 9 H 2.123786 3.476296 2.473374 4.284776 4.089167 10 H 2.131537 2.793751 3.096513 3.854861 2.804510 6 7 8 9 10 6 H 0.000000 7 H 1.811184 0.000000 8 C 4.089167 2.804514 0.000000 9 H 5.167871 3.844609 1.080151 0.000000 10 H 3.844606 2.225408 1.080334 1.811184 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 0.732816 0.578998 -0.000013 2 6 0 -0.732813 0.578997 0.000106 3 1 0 1.184411 1.577269 -0.000156 4 1 0 -1.184405 1.577271 0.000104 5 6 0 -1.504931 -0.511794 -0.000019 6 1 0 -2.583937 -0.462064 -0.000464 7 1 0 -1.112708 -1.518414 0.000033 8 6 0 1.504928 -0.511797 -0.000004 9 1 0 2.583934 -0.462073 -0.000361 10 1 0 1.112700 -1.518414 0.000424 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7017425 5.8747886 4.5761564 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7196508697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\Exercise 1\2016.10.27\minimise butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000000 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469451088128E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002216876 0.000123985 0.000008439 2 6 0.002217596 0.000121588 -0.000004767 3 1 0.000100371 0.000464857 -0.000006040 4 1 -0.000100395 0.000465788 0.000000393 5 6 -0.001032331 -0.001849985 -0.000018631 6 1 0.000050131 0.000837715 0.000016099 7 1 0.000760918 0.000424115 0.000001525 8 6 0.001031475 -0.001850426 0.000006977 9 1 -0.000050154 0.000837702 0.000004534 10 1 -0.000760735 0.000424663 -0.000008530 ------------------------------------------------------------------- Cartesian Forces: Max 0.002217596 RMS 0.000860603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001895917 RMS 0.000523006 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.38D-04 DEPred=-2.95D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.73D-02 DXNew= 8.4853D-01 2.0193D-01 Trust test= 1.14D+00 RLast= 6.73D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02431 0.02432 0.02681 0.02681 Eigenvalues --- 0.02681 0.02682 0.09444 0.16000 0.16000 Eigenvalues --- 0.16000 0.16032 0.16782 0.22000 0.23796 Eigenvalues --- 0.33723 0.33919 0.36779 0.37230 0.37230 Eigenvalues --- 0.37250 0.47060 0.53930 0.74171 RFO step: Lambda=-3.38816466D-05 EMin= 2.15277942D-02 Quartic linear search produced a step of 0.21554. Iteration 1 RMS(Cart)= 0.00377906 RMS(Int)= 0.00001346 Iteration 2 RMS(Cart)= 0.00001332 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76964 0.00190 0.00097 0.00457 0.00554 2.77517 R2 2.07051 -0.00046 0.00015 -0.00179 -0.00164 2.06887 R3 2.52545 -0.00061 -0.00039 -0.00202 -0.00241 2.52304 R4 2.07051 -0.00047 0.00015 -0.00179 -0.00165 2.06886 R5 2.52545 -0.00061 -0.00039 -0.00202 -0.00241 2.52304 R6 2.04119 0.00001 0.00118 -0.00048 0.00070 2.04189 R7 2.04154 0.00012 0.00079 0.00002 0.00080 2.04234 R8 2.04119 0.00001 0.00118 -0.00048 0.00070 2.04189 R9 2.04153 0.00012 0.00079 0.00002 0.00080 2.04234 A1 1.99563 -0.00001 -0.00299 0.00165 -0.00135 1.99428 A2 2.18677 0.00023 -0.00203 0.00156 -0.00047 2.18630 A3 2.10079 -0.00022 0.00502 -0.00321 0.00181 2.10261 A4 1.99562 -0.00001 -0.00298 0.00164 -0.00134 1.99428 A5 2.18677 0.00023 -0.00204 0.00156 -0.00048 2.18630 A6 2.10079 -0.00022 0.00502 -0.00321 0.00181 2.10260 A7 2.14072 0.00055 0.00384 0.00244 0.00628 2.14699 A8 2.15407 0.00060 0.00266 0.00301 0.00567 2.15974 A9 1.98840 -0.00116 -0.00650 -0.00544 -0.01194 1.97646 A10 2.14072 0.00055 0.00384 0.00244 0.00628 2.14699 A11 2.15407 0.00060 0.00266 0.00301 0.00567 2.15974 A12 1.98840 -0.00116 -0.00650 -0.00544 -0.01194 1.97646 D1 -0.00007 0.00000 0.00011 -0.00026 -0.00016 -0.00023 D2 3.14131 0.00000 -0.00009 0.00022 0.00014 3.14145 D3 3.14157 0.00000 0.00009 -0.00027 -0.00018 3.14138 D4 -0.00024 0.00000 -0.00010 0.00021 0.00011 -0.00013 D5 3.14130 0.00000 0.00022 0.00002 0.00024 3.14154 D6 -0.00037 0.00001 0.00019 0.00018 0.00037 0.00001 D7 -0.00025 0.00000 0.00021 0.00001 0.00021 -0.00003 D8 3.14127 0.00001 0.00018 0.00017 0.00035 -3.14157 D9 -3.14100 -0.00002 -0.00005 -0.00078 -0.00082 3.14136 D10 0.00029 0.00000 -0.00012 -0.00003 -0.00015 0.00014 D11 0.00037 -0.00001 -0.00025 -0.00027 -0.00051 -0.00014 D12 -3.14153 0.00000 -0.00032 0.00048 0.00016 -3.14137 Item Value Threshold Converged? Maximum Force 0.001896 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.010014 0.001800 NO RMS Displacement 0.003781 0.001200 NO Predicted change in Energy=-2.774829D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.034203 1.177695 -0.132967 2 6 0 5.502761 1.177591 -0.132586 3 1 0 3.584239 0.179640 -0.133057 4 1 0 5.952590 0.179477 -0.132215 5 6 0 6.273702 2.267653 -0.132572 6 1 0 7.353387 2.225118 -0.132077 7 1 0 5.886630 3.276719 -0.132721 8 6 0 3.263414 2.267863 -0.133217 9 1 0 2.183722 2.225478 -0.133544 10 1 0 3.650626 3.276875 -0.133167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468558 0.000000 3 H 1.094797 2.162553 0.000000 4 H 2.162556 1.094796 2.368352 0.000000 5 C 2.490656 1.335134 3.404851 2.112721 0.000000 6 H 3.480529 2.126530 4.288410 2.479290 1.080523 7 H 2.799534 2.133938 3.859133 3.097944 1.080759 8 C 1.335134 2.490656 2.112724 3.404853 3.010288 9 H 2.126530 3.480530 2.479294 4.288413 4.090197 10 H 2.133938 2.799535 3.097946 3.859134 2.810526 6 7 8 9 10 6 H 0.000000 7 H 1.804783 0.000000 8 C 4.090197 2.810526 0.000000 9 H 5.169665 3.849238 1.080523 0.000000 10 H 3.849238 2.236004 1.080759 1.804784 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 0.734279 0.579294 -0.000017 2 6 0 -0.734279 0.579294 0.000005 3 1 0 1.184173 1.577380 -0.000096 4 1 0 -1.184178 1.577377 0.000167 5 6 0 -1.505144 -0.510821 -0.000061 6 1 0 -2.584832 -0.468361 0.000165 7 1 0 -1.118001 -1.519860 -0.000016 8 6 0 1.505145 -0.510820 0.000030 9 1 0 2.584833 -0.468360 -0.000038 10 1 0 1.118003 -1.519860 0.000085 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6973143 5.8680260 4.5718360 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7054033681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\Exercise 1\2016.10.27\minimise butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469152029603E-01 A.U. after 9 cycles NFock= 8 Conv=0.68D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000247190 -0.000306290 -0.000005096 2 6 -0.000246836 -0.000305138 0.000004452 3 1 -0.000063820 0.000160624 0.000000667 4 1 0.000063491 0.000160094 -0.000004503 5 6 0.000153741 -0.000006518 0.000025415 6 1 -0.000090080 0.000102897 -0.000010296 7 1 0.000136878 0.000048978 -0.000010109 8 6 -0.000153777 -0.000006600 -0.000004007 9 1 0.000090104 0.000102880 0.000002305 10 1 -0.000136891 0.000049073 0.000001173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306290 RMS 0.000128645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234473 RMS 0.000103322 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.99D-05 DEPred=-2.77D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 8.4853D-01 6.6429D-02 Trust test= 1.08D+00 RLast= 2.21D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02153 0.02432 0.02432 0.02681 0.02681 Eigenvalues --- 0.02681 0.02683 0.08954 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16337 0.22000 0.24121 Eigenvalues --- 0.33717 0.33724 0.37057 0.37230 0.37230 Eigenvalues --- 0.37249 0.47858 0.53930 0.76061 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.96435020D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08055 -0.08055 Iteration 1 RMS(Cart)= 0.00101948 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77517 0.00002 0.00045 -0.00045 -0.00001 2.77517 R2 2.06887 -0.00012 -0.00013 -0.00028 -0.00041 2.06846 R3 2.52304 0.00023 -0.00019 0.00045 0.00026 2.52329 R4 2.06886 -0.00012 -0.00013 -0.00028 -0.00041 2.06845 R5 2.52304 0.00023 -0.00019 0.00045 0.00026 2.52329 R6 2.04189 -0.00009 0.00006 -0.00030 -0.00024 2.04165 R7 2.04234 0.00000 0.00006 -0.00006 0.00000 2.04234 R8 2.04189 -0.00009 0.00006 -0.00030 -0.00024 2.04165 R9 2.04234 0.00000 0.00006 -0.00006 0.00000 2.04234 A1 1.99428 0.00007 -0.00011 0.00060 0.00049 1.99477 A2 2.18630 0.00011 -0.00004 0.00045 0.00041 2.18671 A3 2.10261 -0.00018 0.00015 -0.00104 -0.00090 2.10171 A4 1.99428 0.00007 -0.00011 0.00059 0.00049 1.99477 A5 2.18630 0.00011 -0.00004 0.00045 0.00041 2.18671 A6 2.10260 -0.00018 0.00015 -0.00104 -0.00090 2.10171 A7 2.14699 0.00004 0.00051 -0.00007 0.00044 2.14743 A8 2.15974 0.00013 0.00046 0.00056 0.00102 2.16075 A9 1.97646 -0.00017 -0.00096 -0.00049 -0.00146 1.97500 A10 2.14699 0.00004 0.00051 -0.00007 0.00044 2.14743 A11 2.15974 0.00013 0.00046 0.00056 0.00102 2.16075 A12 1.97646 -0.00017 -0.00096 -0.00049 -0.00146 1.97500 D1 -0.00023 0.00000 -0.00001 0.00013 0.00011 -0.00011 D2 3.14145 0.00000 0.00001 -0.00008 -0.00006 3.14138 D3 3.14138 0.00000 -0.00001 0.00008 0.00007 3.14145 D4 -0.00013 0.00000 0.00001 -0.00012 -0.00011 -0.00024 D5 3.14154 0.00000 0.00002 0.00009 0.00011 -3.14153 D6 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 D7 -0.00003 0.00000 0.00002 0.00005 0.00006 0.00003 D8 -3.14157 0.00000 0.00003 -0.00008 -0.00005 3.14157 D9 3.14136 0.00001 -0.00007 0.00049 0.00042 -3.14140 D10 0.00014 -0.00001 -0.00001 -0.00024 -0.00025 -0.00012 D11 -0.00014 0.00001 -0.00004 0.00028 0.00023 0.00009 D12 -3.14137 -0.00001 0.00001 -0.00046 -0.00044 3.14138 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.003701 0.001800 NO RMS Displacement 0.001020 0.001200 YES Predicted change in Energy=-7.750476D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.034205 1.177615 -0.132989 2 6 0 5.502760 1.177513 -0.132463 3 1 0 3.583841 0.179980 -0.133152 4 1 0 5.952986 0.179815 -0.132191 5 6 0 6.274224 2.267370 -0.132411 6 1 0 7.353784 2.224873 -0.132192 7 1 0 5.888589 3.276988 -0.132862 8 6 0 3.262892 2.267579 -0.133232 9 1 0 2.183326 2.225232 -0.133566 10 1 0 3.648668 3.277144 -0.133067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468555 0.000000 3 H 1.094579 2.162711 0.000000 4 H 2.162712 1.094579 2.369145 0.000000 5 C 2.491034 1.335269 3.405195 2.112126 0.000000 6 H 3.480856 2.126795 4.288830 2.478810 1.080397 7 H 2.801090 2.134633 3.860482 3.097842 1.080761 8 C 1.335269 2.491034 2.112127 3.405196 3.011331 9 H 2.126794 3.480856 2.478810 4.288830 4.091115 10 H 2.134633 2.801090 3.097842 3.860482 2.813039 6 7 8 9 10 6 H 0.000000 7 H 1.803814 0.000000 8 C 4.091115 2.813039 0.000000 9 H 5.170459 3.851644 1.080397 0.000000 10 H 3.851644 2.239921 1.080761 1.803814 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 0.734278 0.579252 -0.000051 2 6 0 -0.734278 0.579252 0.000063 3 1 0 1.184572 1.576919 -0.000183 4 1 0 -1.184573 1.576918 0.000115 5 6 0 -1.505666 -0.510658 0.000002 6 1 0 -2.585229 -0.468237 -0.000084 7 1 0 -1.119960 -1.520249 -0.000245 8 6 0 1.505666 -0.510658 0.000024 9 1 0 2.585229 -0.468236 -0.000012 10 1 0 1.119961 -1.520249 0.000178 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7023787 5.8644520 4.5699130 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7007694900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\Exercise 1\2016.10.27\minimise butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469142871827E-01 A.U. after 8 cycles NFock= 7 Conv=0.87D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165948 -0.000018012 0.000004463 2 6 -0.000165683 -0.000017310 -0.000004913 3 1 -0.000045256 0.000022245 -0.000000726 4 1 0.000045176 0.000022056 0.000004620 5 6 0.000008637 -0.000015276 -0.000021107 6 1 -0.000021876 0.000017032 0.000008369 7 1 0.000028666 -0.000006386 0.000008630 8 6 -0.000008770 -0.000015039 0.000003580 9 1 0.000021857 0.000017050 -0.000002108 10 1 -0.000028698 -0.000006361 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165948 RMS 0.000046631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000105082 RMS 0.000028250 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.16D-07 DEPred=-7.75D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 3.20D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.02153 0.02432 0.02437 0.02681 0.02681 Eigenvalues --- 0.02681 0.02724 0.08796 0.12756 0.16000 Eigenvalues --- 0.16000 0.16000 0.16103 0.22000 0.23979 Eigenvalues --- 0.33723 0.34043 0.36488 0.37230 0.37230 Eigenvalues --- 0.37293 0.48310 0.53930 0.80144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-6.30192178D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27651 -0.29320 0.01668 Iteration 1 RMS(Cart)= 0.00025366 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77517 -0.00011 -0.00009 -0.00020 -0.00030 2.77487 R2 2.06846 0.00000 -0.00009 0.00006 -0.00003 2.06843 R3 2.52329 0.00001 0.00011 -0.00006 0.00005 2.52334 R4 2.06845 0.00000 -0.00009 0.00006 -0.00003 2.06843 R5 2.52329 0.00001 0.00011 -0.00006 0.00005 2.52334 R6 2.04165 -0.00002 -0.00008 -0.00001 -0.00009 2.04156 R7 2.04234 -0.00002 -0.00001 -0.00004 -0.00006 2.04229 R8 2.04165 -0.00002 -0.00008 -0.00001 -0.00009 2.04156 R9 2.04234 -0.00002 -0.00001 -0.00004 -0.00006 2.04229 A1 1.99477 0.00005 0.00016 0.00028 0.00043 1.99520 A2 2.18671 0.00000 0.00012 -0.00007 0.00005 2.18676 A3 2.10171 -0.00005 -0.00028 -0.00021 -0.00048 2.10122 A4 1.99477 0.00005 0.00016 0.00028 0.00043 1.99520 A5 2.18671 0.00000 0.00012 -0.00007 0.00005 2.18676 A6 2.10171 -0.00005 -0.00028 -0.00021 -0.00048 2.10122 A7 2.14743 0.00001 0.00002 0.00005 0.00007 2.14750 A8 2.16075 0.00002 0.00019 0.00006 0.00025 2.16100 A9 1.97500 -0.00003 -0.00020 -0.00012 -0.00032 1.97468 A10 2.14743 0.00001 0.00002 0.00005 0.00007 2.14750 A11 2.16075 0.00002 0.00019 0.00006 0.00025 2.16100 A12 1.97500 -0.00003 -0.00020 -0.00012 -0.00032 1.97468 D1 -0.00011 0.00000 0.00003 -0.00017 -0.00013 -0.00025 D2 3.14138 0.00000 -0.00002 0.00007 0.00005 3.14143 D3 3.14145 0.00000 0.00002 -0.00011 -0.00009 3.14136 D4 -0.00024 0.00000 -0.00003 0.00012 0.00009 -0.00014 D5 -3.14153 0.00000 0.00003 -0.00013 -0.00010 3.14155 D6 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 D7 0.00003 0.00000 0.00001 -0.00007 -0.00006 -0.00003 D8 3.14157 0.00000 -0.00002 0.00008 0.00006 -3.14156 D9 -3.14140 -0.00001 0.00013 -0.00055 -0.00042 3.14136 D10 -0.00012 0.00001 -0.00007 0.00030 0.00023 0.00011 D11 0.00009 -0.00001 0.00007 -0.00030 -0.00023 -0.00013 D12 3.14138 0.00001 -0.00012 0.00055 0.00042 -3.14139 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000659 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-8.446248D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4686 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3353 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3353 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0808 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0804 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0808 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2919 -DE/DX = 0.0001 ! ! A2 A(2,1,8) 125.2891 -DE/DX = 0.0 ! ! A3 A(3,1,8) 120.419 -DE/DX = -0.0001 ! ! A4 A(1,2,4) 114.292 -DE/DX = 0.0001 ! ! A5 A(1,2,5) 125.2891 -DE/DX = 0.0 ! ! A6 A(4,2,5) 120.4189 -DE/DX = -0.0001 ! ! A7 A(2,5,6) 123.0388 -DE/DX = 0.0 ! ! A8 A(2,5,7) 123.802 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.1592 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.0388 -DE/DX = 0.0 ! ! A11 A(1,8,10) 123.802 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1592 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0065 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 179.9881 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) 179.9919 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) -0.0135 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 180.0034 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 0.0001 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 0.0017 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) -180.0015 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) 180.0111 -DE/DX = 0.0 ! ! D10 D(1,2,5,7) -0.0067 -DE/DX = 0.0 ! ! D11 D(4,2,5,6) 0.0054 -DE/DX = 0.0 ! ! D12 D(4,2,5,7) -180.0124 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.034205 1.177615 -0.132989 2 6 0 5.502760 1.177513 -0.132463 3 1 0 3.583841 0.179980 -0.133152 4 1 0 5.952986 0.179815 -0.132191 5 6 0 6.274224 2.267370 -0.132411 6 1 0 7.353784 2.224873 -0.132192 7 1 0 5.888589 3.276988 -0.132862 8 6 0 3.262892 2.267579 -0.133232 9 1 0 2.183326 2.225232 -0.133566 10 1 0 3.648668 3.277144 -0.133067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468555 0.000000 3 H 1.094579 2.162711 0.000000 4 H 2.162712 1.094579 2.369145 0.000000 5 C 2.491034 1.335269 3.405195 2.112126 0.000000 6 H 3.480856 2.126795 4.288830 2.478810 1.080397 7 H 2.801090 2.134633 3.860482 3.097842 1.080761 8 C 1.335269 2.491034 2.112127 3.405196 3.011331 9 H 2.126794 3.480856 2.478810 4.288830 4.091115 10 H 2.134633 2.801090 3.097842 3.860482 2.813039 6 7 8 9 10 6 H 0.000000 7 H 1.803814 0.000000 8 C 4.091115 2.813039 0.000000 9 H 5.170459 3.851644 1.080397 0.000000 10 H 3.851644 2.239921 1.080761 1.803814 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 0.734278 0.579252 -0.000051 2 6 0 -0.734278 0.579252 0.000063 3 1 0 1.184572 1.576919 -0.000183 4 1 0 -1.184573 1.576918 0.000115 5 6 0 -1.505666 -0.510658 0.000002 6 1 0 -2.585229 -0.468237 -0.000084 7 1 0 -1.119960 -1.520249 -0.000245 8 6 0 1.505666 -0.510658 0.000024 9 1 0 2.585229 -0.468236 -0.000012 10 1 0 1.119961 -1.520249 0.000178 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7023787 5.8644520 4.5699130 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03444 -0.94035 -0.80966 -0.67667 -0.62060 Alpha occ. eigenvalues -- -0.55080 -0.52091 -0.45606 -0.43936 -0.43740 Alpha occ. eigenvalues -- -0.35170 Alpha virt. eigenvalues -- 0.01105 0.07395 0.16131 0.18991 0.21343 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23003 0.23270 0.23403 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03444 -0.94035 -0.80966 -0.67667 -0.62060 1 1 C 1S 0.50457 -0.32709 -0.29118 -0.30673 0.01065 2 1PX -0.05706 -0.22293 0.22192 -0.16543 -0.30695 3 1PY -0.09625 0.10784 -0.24421 -0.13914 -0.30640 4 1PZ 0.00001 0.00000 0.00000 0.00004 0.00004 5 2 C 1S 0.50457 0.32709 -0.29118 0.30673 0.01065 6 1PX 0.05706 -0.22293 -0.22192 -0.16543 0.30695 7 1PY -0.09625 -0.10784 -0.24421 0.13914 -0.30640 8 1PZ -0.00002 -0.00001 0.00000 0.00004 -0.00002 9 3 H 1S 0.17940 -0.14400 -0.20654 -0.26398 -0.26147 10 4 H 1S 0.17940 0.14400 -0.20654 0.26398 -0.26147 11 5 C 1S 0.37193 0.47545 0.36561 -0.23639 -0.05431 12 1PX 0.11231 0.02031 -0.09060 0.13511 0.36370 13 1PY 0.10745 0.10581 -0.13999 0.32950 -0.13846 14 1PZ -0.00001 -0.00001 -0.00003 0.00006 -0.00001 15 6 H 1S 0.12403 0.21219 0.21784 -0.19467 -0.26278 16 7 H 1S 0.15110 0.16813 0.23395 -0.26249 0.14130 17 8 C 1S 0.37193 -0.47545 0.36561 0.23639 -0.05431 18 1PX -0.11231 0.02031 0.09060 0.13511 -0.36370 19 1PY 0.10745 -0.10581 -0.13999 -0.32950 -0.13846 20 1PZ 0.00000 0.00001 0.00001 0.00004 0.00003 21 9 H 1S 0.12403 -0.21219 0.21784 0.19467 -0.26278 22 10 H 1S 0.15110 -0.16813 0.23395 0.26249 0.14130 6 7 8 9 10 O O O O O Eigenvalues -- -0.55080 -0.52091 -0.45606 -0.43936 -0.43740 1 1 C 1S 0.01059 -0.04938 0.08355 -0.05116 -0.00001 2 1PX 0.29677 0.01394 -0.00461 0.42207 0.00022 3 1PY -0.31280 0.28820 0.35713 0.14979 0.00018 4 1PZ 0.00001 -0.00007 -0.00011 -0.00029 0.55576 5 2 C 1S 0.01059 0.04938 -0.08355 -0.05117 -0.00003 6 1PX -0.29677 0.01394 -0.00461 -0.42207 -0.00014 7 1PY -0.31280 -0.28820 -0.35713 0.14978 -0.00001 8 1PZ 0.00003 -0.00005 -0.00008 -0.00021 0.55576 9 3 H 1S -0.11687 0.16714 0.31685 0.23571 0.00016 10 4 H 1S -0.11687 -0.16714 -0.31685 0.23570 0.00006 11 5 C 1S -0.01545 0.04070 0.03622 0.00192 0.00005 12 1PX 0.11849 0.49601 -0.11077 0.32811 0.00015 13 1PY 0.44660 -0.03467 0.39253 -0.12035 -0.00009 14 1PZ 0.00009 -0.00002 0.00003 -0.00020 0.43719 15 6 H 1S -0.08485 -0.33753 0.11959 -0.27499 -0.00012 16 7 H 1S -0.28176 0.15351 -0.28828 0.20852 0.00008 17 8 C 1S -0.01545 -0.04070 -0.03622 0.00192 -0.00002 18 1PX -0.11849 0.49601 -0.11076 -0.32811 -0.00011 19 1PY 0.44660 0.03467 -0.39252 -0.12035 -0.00004 20 1PZ -0.00005 -0.00005 0.00001 -0.00017 0.43719 21 9 H 1S -0.08485 0.33753 -0.11959 -0.27499 -0.00012 22 10 H 1S -0.28176 -0.15351 0.28827 0.20852 0.00011 11 12 13 14 15 O V V V V Eigenvalues -- -0.35170 0.01105 0.07395 0.16131 0.18991 1 1 C 1S 0.00001 0.00001 0.00000 -0.27635 0.02238 2 1PX -0.00004 -0.00004 0.00003 0.58443 -0.01552 3 1PY -0.00004 -0.00005 0.00007 0.02518 0.40257 4 1PZ -0.42476 -0.43719 0.56532 -0.00005 -0.00006 5 2 C 1S 0.00001 -0.00001 -0.00002 0.27635 0.02238 6 1PX 0.00003 -0.00003 -0.00002 0.58443 0.01552 7 1PY 0.00000 0.00003 0.00004 -0.02518 0.40257 8 1PZ 0.42476 -0.43719 -0.56532 -0.00005 0.00003 9 3 H 1S 0.00001 -0.00002 -0.00002 -0.05696 -0.39913 10 4 H 1S 0.00002 0.00002 0.00000 0.05696 -0.39913 11 5 C 1S 0.00003 0.00003 0.00005 -0.01006 0.09244 12 1PX -0.00002 -0.00001 0.00001 0.14115 0.02272 13 1PY -0.00010 -0.00009 -0.00006 -0.00650 0.32202 14 1PZ 0.56532 0.55576 0.42476 0.00001 0.00004 15 6 H 1S 0.00000 -0.00002 -0.00003 0.22248 -0.08031 16 7 H 1S 0.00000 -0.00002 -0.00002 -0.09292 0.24223 17 8 C 1S 0.00000 0.00000 0.00002 0.01006 0.09244 18 1PX -0.00001 0.00002 -0.00003 0.14115 -0.02272 19 1PY -0.00007 0.00007 -0.00004 0.00650 0.32202 20 1PZ -0.56532 0.55576 -0.42476 0.00000 -0.00003 21 9 H 1S 0.00001 0.00001 -0.00001 -0.22248 -0.08031 22 10 H 1S 0.00000 0.00000 0.00000 0.09292 0.24223 16 17 18 19 20 V V V V V Eigenvalues -- 0.21343 0.21557 0.21592 0.23003 0.23270 1 1 C 1S -0.34804 0.29975 0.25767 -0.01791 -0.04029 2 1PX -0.00592 0.15507 0.16023 -0.03870 0.23891 3 1PY -0.22185 -0.31632 -0.16325 0.14147 0.13276 4 1PZ 0.00002 0.00002 0.00001 -0.00003 -0.00003 5 2 C 1S 0.34804 -0.29978 0.25764 -0.01791 0.04029 6 1PX -0.00591 0.15508 -0.16022 0.03870 0.23890 7 1PY 0.22185 0.31634 -0.16321 0.14147 -0.13276 8 1PZ -0.00001 0.00001 -0.00001 0.00003 -0.00001 9 3 H 1S 0.45301 -0.01914 -0.10162 -0.07559 -0.15793 10 4 H 1S -0.45301 0.01915 -0.10163 -0.07559 0.15793 11 5 C 1S -0.13033 0.16657 -0.11846 0.42492 0.19136 12 1PX -0.16621 0.16596 -0.44909 -0.05182 -0.37572 13 1PY 0.08665 0.42975 -0.08773 -0.17508 0.07570 14 1PZ 0.00004 0.00006 0.00000 -0.00008 -0.00001 15 6 H 1S -0.06460 0.00000 -0.33817 -0.32351 -0.46054 16 7 H 1S 0.26096 0.21378 0.18219 -0.39230 0.05582 17 8 C 1S 0.13033 -0.16655 -0.11848 0.42492 -0.19136 18 1PX -0.16621 0.16591 0.44911 0.05182 -0.37573 19 1PY -0.08665 -0.42974 -0.08778 -0.17508 -0.07570 20 1PZ 0.00002 0.00004 -0.00001 0.00003 0.00002 21 9 H 1S 0.06460 0.00003 -0.33816 -0.32351 0.46055 22 10 H 1S -0.26097 -0.21380 0.18217 -0.39230 -0.05582 21 22 V V Eigenvalues -- 0.23403 0.24474 1 1 C 1S -0.30095 0.02290 2 1PX -0.24423 -0.00013 3 1PY -0.09063 0.30144 4 1PZ 0.00002 -0.00003 5 2 C 1S -0.30095 -0.02290 6 1PX 0.24424 -0.00013 7 1PY -0.09064 -0.30144 8 1PZ -0.00001 -0.00002 9 3 H 1S 0.33500 -0.21790 10 4 H 1S 0.33500 0.21790 11 5 C 1S 0.14720 -0.36559 12 1PX -0.14251 -0.08240 13 1PY 0.30610 0.16429 14 1PZ 0.00003 0.00006 15 6 H 1S -0.24460 0.15193 16 7 H 1S 0.18395 0.41305 17 8 C 1S 0.14719 0.36559 18 1PX 0.14251 -0.08240 19 1PY 0.30611 -0.16429 20 1PZ -0.00004 0.00003 21 9 H 1S -0.24459 -0.15193 22 10 H 1S 0.18395 -0.41305 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10543 2 1PX 0.01491 0.98044 3 1PY 0.06264 0.03418 1.04931 4 1PZ -0.00001 0.00000 -0.00001 0.97856 5 2 C 1S 0.26346 -0.47544 -0.02942 0.00004 1.10543 6 1PX 0.47544 -0.67131 -0.02878 0.00007 -0.01491 7 1PY -0.02942 0.02878 0.08294 0.00000 0.06264 8 1PZ -0.00003 0.00006 0.00001 0.25689 0.00001 9 3 H 1S 0.56174 0.33125 0.73535 -0.00010 -0.02342 10 4 H 1S -0.02342 0.02468 0.00524 0.00000 0.56174 11 5 C 1S -0.00325 0.01264 0.01100 0.00000 0.32470 12 1PX -0.02090 0.03209 -0.00252 -0.00001 0.30644 13 1PY 0.00644 0.01330 0.00861 -0.00001 0.41113 14 1PZ 0.00000 0.00001 0.00001 0.00570 0.00004 15 6 H 1S 0.05298 -0.07935 -0.00773 0.00001 -0.01489 16 7 H 1S -0.02034 0.02745 0.00067 0.00000 0.00424 17 8 C 1S 0.32470 0.27859 -0.42431 0.00002 -0.00325 18 1PX -0.30644 -0.10990 0.34964 0.00002 0.02090 19 1PY 0.41113 0.33488 -0.37441 0.00013 0.00644 20 1PZ -0.00003 0.00004 0.00013 0.96619 0.00000 21 9 H 1S -0.01489 0.00207 0.01065 0.00000 0.05298 22 10 H 1S 0.00424 -0.01019 0.01691 0.00000 -0.02034 6 7 8 9 10 6 1PX 0.98044 7 1PY -0.03418 1.04931 8 1PZ 0.00000 0.00002 0.97857 9 3 H 1S -0.02468 0.00524 -0.00001 0.86235 10 4 H 1S -0.33125 0.73535 0.00006 -0.01264 0.86235 11 5 C 1S -0.27859 -0.42431 0.00003 0.03976 -0.00910 12 1PX -0.10990 -0.34964 -0.00001 0.03294 -0.00393 13 1PY -0.33488 -0.37441 -0.00015 0.04038 -0.02505 14 1PZ 0.00002 -0.00010 0.96619 0.00002 -0.00001 15 6 H 1S -0.00207 0.01065 -0.00002 -0.01325 -0.02249 16 7 H 1S 0.01019 0.01691 -0.00002 0.00664 0.08905 17 8 C 1S -0.01264 0.01100 0.00000 -0.00910 0.03976 18 1PX 0.03209 0.00252 -0.00001 0.00393 -0.03294 19 1PY -0.01330 0.00861 0.00001 -0.02505 0.04038 20 1PZ 0.00000 -0.00001 0.00570 0.00001 -0.00002 21 9 H 1S 0.07935 -0.00773 0.00000 -0.02249 -0.01325 22 10 H 1S -0.02745 0.00067 0.00000 0.08905 0.00664 11 12 13 14 15 11 5 C 1S 1.12018 12 1PX -0.03683 1.10352 13 1PY -0.05120 -0.05237 1.07859 14 1PZ 0.00002 -0.00001 0.00001 1.02143 15 6 H 1S 0.55665 -0.80864 0.06274 -0.00002 0.85172 16 7 H 1S 0.55321 0.31644 -0.74837 -0.00014 -0.00075 17 8 C 1S -0.01940 -0.01241 0.00789 0.00000 0.00667 18 1PX 0.01241 0.00432 -0.00366 -0.00001 -0.00198 19 1PY 0.00789 0.00366 -0.02160 -0.00004 -0.00507 20 1PZ -0.00001 0.00001 0.00005 -0.25689 0.00000 21 9 H 1S 0.00667 0.00198 -0.00507 0.00000 0.00713 22 10 H 1S 0.00204 0.01235 0.00034 0.00000 -0.00269 16 17 18 19 20 16 7 H 1S 0.84846 17 8 C 1S 0.00204 1.12018 18 1PX -0.01235 0.03683 1.10352 19 1PY 0.00034 -0.05120 0.05237 1.07859 20 1PZ 0.00000 0.00000 -0.00001 -0.00001 1.02144 21 9 H 1S -0.00269 0.55665 0.80864 0.06275 -0.00004 22 10 H 1S 0.03313 0.55321 -0.31644 -0.74837 0.00011 21 22 21 9 H 1S 0.85172 22 10 H 1S -0.00075 0.84846 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10543 2 1PX 0.00000 0.98044 3 1PY 0.00000 0.00000 1.04931 4 1PZ 0.00000 0.00000 0.00000 0.97856 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10543 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98044 7 1PY 0.00000 1.04931 8 1PZ 0.00000 0.00000 0.97857 9 3 H 1S 0.00000 0.00000 0.00000 0.86235 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86235 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.12018 12 1PX 0.00000 1.10352 13 1PY 0.00000 0.00000 1.07859 14 1PZ 0.00000 0.00000 0.00000 1.02143 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85172 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.84846 17 8 C 1S 0.00000 1.12018 18 1PX 0.00000 0.00000 1.10352 19 1PY 0.00000 0.00000 0.00000 1.07859 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02144 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85172 22 10 H 1S 0.00000 0.84846 Gross orbital populations: 1 1 1 C 1S 1.10543 2 1PX 0.98044 3 1PY 1.04931 4 1PZ 0.97856 5 2 C 1S 1.10543 6 1PX 0.98044 7 1PY 1.04931 8 1PZ 0.97857 9 3 H 1S 0.86235 10 4 H 1S 0.86235 11 5 C 1S 1.12018 12 1PX 1.10352 13 1PY 1.07859 14 1PZ 1.02143 15 6 H 1S 0.85172 16 7 H 1S 0.84846 17 8 C 1S 1.12018 18 1PX 1.10352 19 1PY 1.07859 20 1PZ 1.02144 21 9 H 1S 0.85172 22 10 H 1S 0.84846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113739 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113739 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862349 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862349 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.323731 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851719 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.848462 0.000000 0.000000 0.000000 8 C 0.000000 4.323731 0.000000 0.000000 9 H 0.000000 0.000000 0.851719 0.000000 10 H 0.000000 0.000000 0.000000 0.848462 Mulliken charges: 1 1 C -0.113739 2 C -0.113739 3 H 0.137651 4 H 0.137651 5 C -0.323731 6 H 0.148281 7 H 0.151538 8 C -0.323731 9 H 0.148281 10 H 0.151538 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023912 2 C 0.023912 5 C -0.023912 8 C -0.023912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0727 Z= -0.0003 Tot= 0.0727 N-N= 7.070076949001D+01 E-N=-1.145168378661D+02 KE=-1.311500501148D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034439 -1.014441 2 O -0.940351 -0.918009 3 O -0.809660 -0.795590 4 O -0.676668 -0.666218 5 O -0.620595 -0.584010 6 O -0.550804 -0.482153 7 O -0.520908 -0.489652 8 O -0.456055 -0.443515 9 O -0.439357 -0.426570 10 O -0.437396 -0.402438 11 O -0.351700 -0.334907 12 V 0.011052 -0.246695 13 V 0.073949 -0.204917 14 V 0.161311 -0.165092 15 V 0.189915 -0.192064 16 V 0.213430 -0.227140 17 V 0.215573 -0.130134 18 V 0.215920 -0.165427 19 V 0.230032 -0.221625 20 V 0.232704 -0.178941 21 V 0.234027 -0.179254 22 V 0.244740 -0.191758 Total kinetic energy from orbitals=-1.311500501148D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C4H6|HP814|01-Nov-2016|0| |# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop= full||Optimisation to minimum||0,1|C,4.034204802,1.1776154437,-0.13298 86578|C,5.5027597999,1.177512878,-0.1324632548|H,3.5838412702,0.179979 811,-0.1331518766|H,5.9529856029,0.1798154963,-0.1321905256|C,6.274223 7642,2.2673695298,-0.1324114157|H,7.3537843767,2.2248730225,-0.1321917 021|H,5.8885889264,3.2769877722,-0.1328621048|C,3.2628924252,2.2675789 777,-0.1332322409|H,2.1833259769,2.2252323438,-0.1335662453|H,3.648667 8357,3.2771436151,-0.1330665365||Version=EM64W-G09RevD.01|State=1-A|HF =0.0469143|RMSD=8.679e-009|RMSF=4.663e-005|Dipole=-0.0000017,-0.028607 ,-0.000096|PG=C01 [X(C4H6)]||@ EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 01 13:03:50 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\Exercise 1\2016.10.27\minimise butadiene.chk" ----------------------- Optimisation to minimum ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,4.034204802,1.1776154437,-0.1329886578 C,0,5.5027597999,1.177512878,-0.1324632548 H,0,3.5838412702,0.179979811,-0.1331518766 H,0,5.9529856029,0.1798154963,-0.1321905256 C,0,6.2742237642,2.2673695298,-0.1324114157 H,0,7.3537843767,2.2248730225,-0.1321917021 H,0,5.8885889264,3.2769877722,-0.1328621048 C,0,3.2628924252,2.2675789777,-0.1332322409 H,0,2.1833259769,2.2252323438,-0.1335662453 H,0,3.6486678357,3.2771436151,-0.1330665365 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4686 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0946 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3353 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0946 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3353 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0804 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0808 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0804 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0808 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2919 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 125.2891 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 120.419 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 114.292 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 125.2891 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 120.4189 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 123.0388 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 123.802 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 113.1592 calculate D2E/DX2 analytically ! ! A10 A(1,8,9) 123.0388 calculate D2E/DX2 analytically ! ! A11 A(1,8,10) 123.802 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.1592 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0065 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 179.9881 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,4) 179.9919 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,5) -0.0135 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) -179.9966 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) 0.0001 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,9) 0.0017 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,10) 179.9985 calculate D2E/DX2 analytically ! ! D9 D(1,2,5,6) -179.9889 calculate D2E/DX2 analytically ! ! D10 D(1,2,5,7) -0.0067 calculate D2E/DX2 analytically ! ! D11 D(4,2,5,6) 0.0054 calculate D2E/DX2 analytically ! ! D12 D(4,2,5,7) 179.9876 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 4.034205 1.177615 -0.132989 2 6 0 5.502760 1.177513 -0.132463 3 1 0 3.583841 0.179980 -0.133152 4 1 0 5.952986 0.179815 -0.132191 5 6 0 6.274224 2.267370 -0.132411 6 1 0 7.353784 2.224873 -0.132192 7 1 0 5.888589 3.276988 -0.132862 8 6 0 3.262892 2.267579 -0.133232 9 1 0 2.183326 2.225232 -0.133566 10 1 0 3.648668 3.277144 -0.133067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468555 0.000000 3 H 1.094579 2.162711 0.000000 4 H 2.162712 1.094579 2.369145 0.000000 5 C 2.491034 1.335269 3.405195 2.112126 0.000000 6 H 3.480856 2.126795 4.288830 2.478810 1.080397 7 H 2.801090 2.134633 3.860482 3.097842 1.080761 8 C 1.335269 2.491034 2.112127 3.405196 3.011331 9 H 2.126794 3.480856 2.478810 4.288830 4.091115 10 H 2.134633 2.801090 3.097842 3.860482 2.813039 6 7 8 9 10 6 H 0.000000 7 H 1.803814 0.000000 8 C 4.091115 2.813039 0.000000 9 H 5.170459 3.851644 1.080397 0.000000 10 H 3.851644 2.239921 1.080761 1.803814 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 0.734278 0.579252 -0.000051 2 6 0 -0.734278 0.579252 0.000063 3 1 0 1.184572 1.576919 -0.000183 4 1 0 -1.184573 1.576918 0.000115 5 6 0 -1.505666 -0.510658 0.000002 6 1 0 -2.585229 -0.468237 -0.000084 7 1 0 -1.119960 -1.520249 -0.000245 8 6 0 1.505666 -0.510658 0.000024 9 1 0 2.585229 -0.468236 -0.000012 10 1 0 1.119961 -1.520249 0.000178 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7023787 5.8644520 4.5699130 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.387583418920 1.094627860548 -0.000096939129 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.387583514053 1.094628474813 0.000119327020 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 2.238515939891 2.979945224507 -0.000345831240 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -2.238518362075 2.979944063915 0.000218007468 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 -2.845295695332 -0.965003642800 0.000004452023 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 -4.885375219601 -0.884838942575 -0.000158837658 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -2.116418414401 -2.872854927422 -0.000462545779 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.845296055766 -0.965003217525 0.000045770391 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 4.885375505417 -0.884837637471 -0.000022104649 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 2.116418958961 -2.872854631170 0.000335650026 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7007694900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\Exercise 1\2016.10.27\minimise butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469142871829E-01 A.U. after 2 cycles NFock= 1 Conv=0.93D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.80D-01 Max=3.51D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.52D-02 Max=2.54D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.70D-03 Max=3.24D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=9.26D-04 Max=3.80D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.46D-05 Max=2.93D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=9.07D-06 Max=3.29D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=7.40D-07 Max=3.24D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 8 RMS=7.69D-08 Max=3.31D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=7.20D-09 Max=3.25D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 32.79 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03444 -0.94035 -0.80966 -0.67667 -0.62060 Alpha occ. eigenvalues -- -0.55080 -0.52091 -0.45606 -0.43936 -0.43740 Alpha occ. eigenvalues -- -0.35170 Alpha virt. eigenvalues -- 0.01105 0.07395 0.16131 0.18991 0.21343 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23003 0.23270 0.23403 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03444 -0.94035 -0.80966 -0.67667 -0.62060 1 1 C 1S 0.50457 -0.32709 -0.29118 -0.30673 0.01065 2 1PX -0.05706 -0.22293 0.22192 -0.16543 -0.30695 3 1PY -0.09625 0.10784 -0.24421 -0.13914 -0.30640 4 1PZ 0.00001 0.00000 0.00000 0.00004 0.00004 5 2 C 1S 0.50457 0.32709 -0.29118 0.30673 0.01065 6 1PX 0.05706 -0.22293 -0.22192 -0.16543 0.30695 7 1PY -0.09625 -0.10784 -0.24421 0.13914 -0.30640 8 1PZ -0.00002 -0.00001 0.00000 0.00004 -0.00002 9 3 H 1S 0.17940 -0.14400 -0.20654 -0.26398 -0.26147 10 4 H 1S 0.17940 0.14400 -0.20654 0.26398 -0.26147 11 5 C 1S 0.37193 0.47545 0.36561 -0.23639 -0.05431 12 1PX 0.11231 0.02031 -0.09060 0.13511 0.36370 13 1PY 0.10745 0.10581 -0.13999 0.32950 -0.13846 14 1PZ -0.00001 -0.00001 -0.00003 0.00006 -0.00001 15 6 H 1S 0.12403 0.21219 0.21784 -0.19467 -0.26278 16 7 H 1S 0.15110 0.16813 0.23395 -0.26249 0.14130 17 8 C 1S 0.37193 -0.47545 0.36561 0.23639 -0.05431 18 1PX -0.11231 0.02031 0.09060 0.13511 -0.36370 19 1PY 0.10745 -0.10581 -0.13999 -0.32950 -0.13846 20 1PZ 0.00000 0.00001 0.00001 0.00004 0.00003 21 9 H 1S 0.12403 -0.21219 0.21784 0.19467 -0.26278 22 10 H 1S 0.15110 -0.16813 0.23395 0.26249 0.14130 6 7 8 9 10 O O O O O Eigenvalues -- -0.55080 -0.52091 -0.45606 -0.43936 -0.43740 1 1 C 1S 0.01059 -0.04938 0.08355 -0.05116 -0.00001 2 1PX 0.29677 0.01394 -0.00461 0.42207 0.00022 3 1PY -0.31280 0.28820 0.35713 0.14979 0.00018 4 1PZ 0.00001 -0.00007 -0.00011 -0.00029 0.55576 5 2 C 1S 0.01059 0.04938 -0.08355 -0.05117 -0.00003 6 1PX -0.29677 0.01394 -0.00461 -0.42207 -0.00014 7 1PY -0.31280 -0.28820 -0.35713 0.14978 -0.00001 8 1PZ 0.00003 -0.00005 -0.00008 -0.00021 0.55576 9 3 H 1S -0.11687 0.16714 0.31685 0.23571 0.00016 10 4 H 1S -0.11687 -0.16714 -0.31685 0.23570 0.00006 11 5 C 1S -0.01545 0.04070 0.03622 0.00192 0.00005 12 1PX 0.11849 0.49601 -0.11077 0.32811 0.00015 13 1PY 0.44660 -0.03467 0.39253 -0.12035 -0.00009 14 1PZ 0.00009 -0.00002 0.00003 -0.00020 0.43719 15 6 H 1S -0.08485 -0.33753 0.11959 -0.27499 -0.00012 16 7 H 1S -0.28176 0.15351 -0.28828 0.20852 0.00008 17 8 C 1S -0.01545 -0.04070 -0.03622 0.00192 -0.00002 18 1PX -0.11849 0.49601 -0.11076 -0.32811 -0.00011 19 1PY 0.44660 0.03467 -0.39252 -0.12035 -0.00004 20 1PZ -0.00005 -0.00005 0.00001 -0.00017 0.43719 21 9 H 1S -0.08485 0.33753 -0.11959 -0.27499 -0.00012 22 10 H 1S -0.28176 -0.15351 0.28827 0.20852 0.00011 11 12 13 14 15 O V V V V Eigenvalues -- -0.35170 0.01105 0.07395 0.16131 0.18991 1 1 C 1S 0.00001 0.00001 0.00000 -0.27635 0.02238 2 1PX -0.00004 -0.00004 0.00003 0.58443 -0.01552 3 1PY -0.00004 -0.00005 0.00007 0.02518 0.40257 4 1PZ -0.42476 -0.43719 0.56532 -0.00005 -0.00006 5 2 C 1S 0.00001 -0.00001 -0.00002 0.27635 0.02238 6 1PX 0.00003 -0.00003 -0.00002 0.58443 0.01552 7 1PY 0.00000 0.00003 0.00004 -0.02518 0.40257 8 1PZ 0.42476 -0.43719 -0.56532 -0.00005 0.00003 9 3 H 1S 0.00001 -0.00002 -0.00002 -0.05696 -0.39913 10 4 H 1S 0.00002 0.00002 0.00000 0.05696 -0.39913 11 5 C 1S 0.00003 0.00003 0.00005 -0.01006 0.09244 12 1PX -0.00002 -0.00001 0.00001 0.14115 0.02272 13 1PY -0.00010 -0.00009 -0.00006 -0.00650 0.32202 14 1PZ 0.56532 0.55576 0.42476 0.00001 0.00004 15 6 H 1S 0.00000 -0.00002 -0.00003 0.22248 -0.08031 16 7 H 1S 0.00000 -0.00002 -0.00002 -0.09292 0.24223 17 8 C 1S 0.00000 0.00000 0.00002 0.01006 0.09244 18 1PX -0.00001 0.00002 -0.00003 0.14115 -0.02272 19 1PY -0.00007 0.00007 -0.00004 0.00650 0.32202 20 1PZ -0.56532 0.55576 -0.42476 0.00000 -0.00003 21 9 H 1S 0.00001 0.00001 -0.00001 -0.22248 -0.08031 22 10 H 1S 0.00000 0.00000 0.00000 0.09292 0.24223 16 17 18 19 20 V V V V V Eigenvalues -- 0.21343 0.21557 0.21592 0.23003 0.23270 1 1 C 1S -0.34804 0.29975 0.25767 -0.01791 -0.04029 2 1PX -0.00592 0.15507 0.16023 -0.03870 0.23891 3 1PY -0.22185 -0.31632 -0.16325 0.14147 0.13276 4 1PZ 0.00002 0.00002 0.00001 -0.00003 -0.00003 5 2 C 1S 0.34804 -0.29978 0.25764 -0.01791 0.04029 6 1PX -0.00591 0.15508 -0.16022 0.03870 0.23890 7 1PY 0.22185 0.31634 -0.16321 0.14147 -0.13276 8 1PZ -0.00001 0.00001 -0.00001 0.00003 -0.00001 9 3 H 1S 0.45301 -0.01914 -0.10162 -0.07559 -0.15793 10 4 H 1S -0.45301 0.01915 -0.10163 -0.07559 0.15793 11 5 C 1S -0.13033 0.16657 -0.11846 0.42492 0.19136 12 1PX -0.16621 0.16596 -0.44909 -0.05182 -0.37572 13 1PY 0.08665 0.42975 -0.08773 -0.17508 0.07570 14 1PZ 0.00004 0.00006 0.00000 -0.00008 -0.00001 15 6 H 1S -0.06460 0.00000 -0.33817 -0.32351 -0.46054 16 7 H 1S 0.26096 0.21378 0.18219 -0.39230 0.05582 17 8 C 1S 0.13033 -0.16655 -0.11848 0.42492 -0.19136 18 1PX -0.16621 0.16591 0.44911 0.05182 -0.37573 19 1PY -0.08665 -0.42974 -0.08778 -0.17508 -0.07570 20 1PZ 0.00002 0.00004 -0.00001 0.00003 0.00002 21 9 H 1S 0.06460 0.00003 -0.33816 -0.32351 0.46055 22 10 H 1S -0.26097 -0.21380 0.18217 -0.39230 -0.05582 21 22 V V Eigenvalues -- 0.23403 0.24474 1 1 C 1S -0.30095 0.02290 2 1PX -0.24423 -0.00013 3 1PY -0.09063 0.30144 4 1PZ 0.00002 -0.00003 5 2 C 1S -0.30095 -0.02290 6 1PX 0.24424 -0.00013 7 1PY -0.09064 -0.30144 8 1PZ -0.00001 -0.00002 9 3 H 1S 0.33500 -0.21790 10 4 H 1S 0.33500 0.21790 11 5 C 1S 0.14720 -0.36559 12 1PX -0.14251 -0.08240 13 1PY 0.30610 0.16429 14 1PZ 0.00003 0.00006 15 6 H 1S -0.24460 0.15193 16 7 H 1S 0.18395 0.41305 17 8 C 1S 0.14719 0.36559 18 1PX 0.14251 -0.08240 19 1PY 0.30611 -0.16429 20 1PZ -0.00004 0.00003 21 9 H 1S -0.24459 -0.15193 22 10 H 1S 0.18395 -0.41305 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10543 2 1PX 0.01491 0.98044 3 1PY 0.06264 0.03418 1.04931 4 1PZ -0.00001 0.00000 -0.00001 0.97856 5 2 C 1S 0.26346 -0.47544 -0.02942 0.00004 1.10543 6 1PX 0.47544 -0.67131 -0.02878 0.00007 -0.01491 7 1PY -0.02942 0.02878 0.08294 0.00000 0.06264 8 1PZ -0.00003 0.00006 0.00001 0.25689 0.00001 9 3 H 1S 0.56174 0.33125 0.73535 -0.00010 -0.02342 10 4 H 1S -0.02342 0.02468 0.00524 0.00000 0.56174 11 5 C 1S -0.00325 0.01264 0.01100 0.00000 0.32470 12 1PX -0.02090 0.03209 -0.00252 -0.00001 0.30644 13 1PY 0.00644 0.01330 0.00861 -0.00001 0.41113 14 1PZ 0.00000 0.00001 0.00001 0.00570 0.00004 15 6 H 1S 0.05298 -0.07935 -0.00773 0.00001 -0.01489 16 7 H 1S -0.02034 0.02745 0.00067 0.00000 0.00424 17 8 C 1S 0.32470 0.27859 -0.42431 0.00002 -0.00325 18 1PX -0.30644 -0.10990 0.34964 0.00002 0.02090 19 1PY 0.41113 0.33488 -0.37441 0.00013 0.00644 20 1PZ -0.00003 0.00004 0.00013 0.96619 0.00000 21 9 H 1S -0.01489 0.00207 0.01065 0.00000 0.05298 22 10 H 1S 0.00424 -0.01019 0.01691 0.00000 -0.02034 6 7 8 9 10 6 1PX 0.98044 7 1PY -0.03418 1.04931 8 1PZ 0.00000 0.00002 0.97857 9 3 H 1S -0.02468 0.00524 -0.00001 0.86235 10 4 H 1S -0.33125 0.73535 0.00006 -0.01264 0.86235 11 5 C 1S -0.27859 -0.42431 0.00003 0.03976 -0.00910 12 1PX -0.10990 -0.34964 -0.00001 0.03294 -0.00393 13 1PY -0.33488 -0.37441 -0.00015 0.04038 -0.02505 14 1PZ 0.00002 -0.00010 0.96619 0.00002 -0.00001 15 6 H 1S -0.00207 0.01065 -0.00002 -0.01325 -0.02249 16 7 H 1S 0.01019 0.01691 -0.00002 0.00664 0.08905 17 8 C 1S -0.01264 0.01100 0.00000 -0.00910 0.03976 18 1PX 0.03209 0.00252 -0.00001 0.00393 -0.03294 19 1PY -0.01330 0.00861 0.00001 -0.02505 0.04038 20 1PZ 0.00000 -0.00001 0.00570 0.00001 -0.00002 21 9 H 1S 0.07935 -0.00773 0.00000 -0.02249 -0.01325 22 10 H 1S -0.02745 0.00067 0.00000 0.08905 0.00664 11 12 13 14 15 11 5 C 1S 1.12018 12 1PX -0.03683 1.10352 13 1PY -0.05120 -0.05237 1.07859 14 1PZ 0.00002 -0.00001 0.00001 1.02143 15 6 H 1S 0.55665 -0.80864 0.06274 -0.00002 0.85172 16 7 H 1S 0.55321 0.31644 -0.74837 -0.00014 -0.00075 17 8 C 1S -0.01940 -0.01241 0.00789 0.00000 0.00667 18 1PX 0.01241 0.00432 -0.00366 -0.00001 -0.00198 19 1PY 0.00789 0.00366 -0.02160 -0.00004 -0.00507 20 1PZ -0.00001 0.00001 0.00005 -0.25689 0.00000 21 9 H 1S 0.00667 0.00198 -0.00507 0.00000 0.00713 22 10 H 1S 0.00204 0.01235 0.00034 0.00000 -0.00269 16 17 18 19 20 16 7 H 1S 0.84846 17 8 C 1S 0.00204 1.12018 18 1PX -0.01235 0.03683 1.10352 19 1PY 0.00034 -0.05120 0.05237 1.07859 20 1PZ 0.00000 0.00000 -0.00001 -0.00001 1.02144 21 9 H 1S -0.00269 0.55665 0.80864 0.06275 -0.00004 22 10 H 1S 0.03313 0.55321 -0.31644 -0.74837 0.00011 21 22 21 9 H 1S 0.85172 22 10 H 1S -0.00075 0.84846 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10543 2 1PX 0.00000 0.98044 3 1PY 0.00000 0.00000 1.04931 4 1PZ 0.00000 0.00000 0.00000 0.97856 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10543 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98044 7 1PY 0.00000 1.04931 8 1PZ 0.00000 0.00000 0.97857 9 3 H 1S 0.00000 0.00000 0.00000 0.86235 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86235 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.12018 12 1PX 0.00000 1.10352 13 1PY 0.00000 0.00000 1.07859 14 1PZ 0.00000 0.00000 0.00000 1.02143 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85172 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.84846 17 8 C 1S 0.00000 1.12018 18 1PX 0.00000 0.00000 1.10352 19 1PY 0.00000 0.00000 0.00000 1.07859 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02144 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85172 22 10 H 1S 0.00000 0.84846 Gross orbital populations: 1 1 1 C 1S 1.10543 2 1PX 0.98044 3 1PY 1.04931 4 1PZ 0.97856 5 2 C 1S 1.10543 6 1PX 0.98044 7 1PY 1.04931 8 1PZ 0.97857 9 3 H 1S 0.86235 10 4 H 1S 0.86235 11 5 C 1S 1.12018 12 1PX 1.10352 13 1PY 1.07859 14 1PZ 1.02143 15 6 H 1S 0.85172 16 7 H 1S 0.84846 17 8 C 1S 1.12018 18 1PX 1.10352 19 1PY 1.07859 20 1PZ 1.02144 21 9 H 1S 0.85172 22 10 H 1S 0.84846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113739 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113739 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862349 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862349 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.323731 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851719 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.848462 0.000000 0.000000 0.000000 8 C 0.000000 4.323731 0.000000 0.000000 9 H 0.000000 0.000000 0.851719 0.000000 10 H 0.000000 0.000000 0.000000 0.848462 Mulliken charges: 1 1 C -0.113739 2 C -0.113739 3 H 0.137651 4 H 0.137651 5 C -0.323731 6 H 0.148281 7 H 0.151538 8 C -0.323731 9 H 0.148281 10 H 0.151538 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023912 2 C 0.023912 5 C -0.023912 8 C -0.023912 APT charges: 1 1 C -0.088058 2 C -0.088059 3 H 0.148761 4 H 0.148762 5 C -0.417550 6 H 0.198340 7 H 0.158505 8 C -0.417550 9 H 0.198340 10 H 0.158505 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.060703 2 C 0.060703 5 C -0.060705 8 C -0.060705 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0727 Z= -0.0003 Tot= 0.0727 N-N= 7.070076949001D+01 E-N=-1.145168378604D+02 KE=-1.311500501225D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034439 -1.014441 2 O -0.940351 -0.918009 3 O -0.809660 -0.795590 4 O -0.676668 -0.666218 5 O -0.620595 -0.584010 6 O -0.550804 -0.482153 7 O -0.520908 -0.489652 8 O -0.456055 -0.443515 9 O -0.439357 -0.426570 10 O -0.437396 -0.402438 11 O -0.351700 -0.334907 12 V 0.011052 -0.246695 13 V 0.073949 -0.204917 14 V 0.161311 -0.165092 15 V 0.189915 -0.192064 16 V 0.213430 -0.227140 17 V 0.215573 -0.130134 18 V 0.215920 -0.165427 19 V 0.230032 -0.221625 20 V 0.232704 -0.178941 21 V 0.234027 -0.179254 22 V 0.244740 -0.191758 Total kinetic energy from orbitals=-1.311500501225D+01 Exact polarizability: 52.694 0.000 38.973 0.000 -0.001 6.698 Approx polarizability: 31.947 0.000 31.706 0.000 0.000 4.226 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 --- -82.4925 -0.1379 -0.0123 -0.0009 5.0146 5.1142 Low frequencies --- 7.4944 283.3748 479.5196 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.6619088 1.5545007 6.0226906 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 -- -82.4918 283.3748 479.5196 Red. masses -- 1.5048 2.5510 1.1350 Frc consts -- 0.0060 0.1207 0.1538 IR Inten -- 0.0000 0.5839 7.9546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.00 0.10 0.00 0.00 0.00 0.07 2 6 0.00 0.00 -0.13 0.00 0.10 0.00 0.00 0.00 0.07 3 1 0.00 0.00 0.50 0.11 0.03 0.00 0.00 0.00 -0.22 4 1 0.00 0.00 -0.50 -0.11 0.03 0.00 0.00 0.00 -0.22 5 6 0.00 0.00 0.08 0.24 -0.07 0.00 0.00 0.00 -0.04 6 1 0.00 0.00 -0.11 0.23 -0.35 0.00 0.00 0.00 -0.54 7 1 0.00 0.00 0.46 0.49 0.02 0.00 0.00 0.00 0.39 8 6 0.00 0.00 -0.08 -0.24 -0.07 0.00 0.00 0.00 -0.04 9 1 0.00 0.00 0.11 -0.23 -0.35 0.00 0.00 0.00 -0.54 10 1 0.00 0.00 -0.46 -0.49 0.02 0.00 0.00 0.00 0.39 4 5 6 A A A Frequencies -- 559.2751 680.9161 910.5403 Red. masses -- 2.3538 1.3045 1.5088 Frc consts -- 0.4338 0.3564 0.7370 IR Inten -- 0.1812 0.0000 4.4351 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.19 0.00 0.00 0.00 -0.12 -0.08 -0.01 0.00 2 6 0.13 -0.19 0.00 0.00 0.00 0.12 0.08 -0.01 0.00 3 1 0.04 0.20 0.00 0.00 0.00 -0.12 0.03 -0.05 0.00 4 1 0.04 -0.20 0.00 0.00 0.00 0.12 -0.03 -0.05 0.00 5 6 -0.08 -0.06 0.00 0.00 0.00 -0.01 0.12 -0.02 0.00 6 1 -0.08 0.35 0.00 0.00 0.00 -0.56 0.11 0.55 0.00 7 1 -0.48 -0.19 0.00 0.00 0.00 0.40 -0.37 -0.16 0.00 8 6 -0.08 0.06 0.00 0.00 0.00 0.01 -0.12 -0.02 0.00 9 1 -0.08 -0.35 0.00 0.00 0.00 0.56 -0.11 0.55 0.00 10 1 -0.48 0.19 0.00 0.00 0.00 -0.40 0.37 -0.16 0.00 7 8 9 A A A Frequencies -- 937.5911 985.4921 1042.0641 Red. masses -- 1.1598 1.4441 1.3552 Frc consts -- 0.6007 0.8263 0.8671 IR Inten -- 40.4927 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 0.04 2 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 -0.04 3 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 0.02 4 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 -0.02 5 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.12 6 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 -0.48 7 1 0.00 0.00 -0.25 0.00 0.00 -0.20 0.00 0.00 -0.51 8 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.12 9 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 0.48 10 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 0.51 10 11 12 A A A Frequencies -- 1044.0095 1049.0037 1132.7236 Red. masses -- 1.5812 1.3258 1.7301 Frc consts -- 1.0154 0.8596 1.3079 IR Inten -- 28.3809 157.5141 0.2482 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.00 0.00 0.00 0.03 0.14 0.09 0.00 2 6 0.07 -0.08 0.00 0.00 0.00 0.03 -0.14 0.09 0.00 3 1 0.23 -0.01 0.00 0.00 0.00 0.05 0.57 -0.13 0.00 4 1 0.23 0.01 0.00 0.00 0.00 0.05 -0.57 -0.13 0.00 5 6 -0.12 0.04 0.00 0.00 0.00 -0.12 -0.02 -0.07 0.00 6 1 -0.09 -0.50 0.00 0.00 0.00 0.47 -0.04 0.02 0.00 7 1 0.37 0.17 0.00 0.00 0.00 0.51 -0.31 -0.15 0.00 8 6 -0.12 -0.04 0.00 0.00 0.00 -0.12 0.02 -0.07 0.00 9 1 -0.09 0.50 0.00 0.00 0.00 0.47 0.04 0.02 0.00 10 1 0.37 -0.17 0.00 0.00 0.00 0.51 0.31 -0.15 0.00 13 14 15 A A A Frequencies -- 1268.5668 1299.3682 1330.9623 Red. masses -- 1.1188 1.2655 1.1002 Frc consts -- 1.0608 1.2589 1.1483 IR Inten -- 0.5114 0.0085 10.2023 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.08 -0.05 0.00 -0.03 0.03 0.00 2 6 -0.04 0.02 0.00 0.08 -0.05 0.00 -0.03 -0.03 0.00 3 1 0.58 -0.28 0.00 0.52 -0.30 0.00 0.19 -0.07 0.00 4 1 0.58 0.28 0.00 -0.52 -0.30 0.00 0.19 0.07 0.00 5 6 0.01 -0.06 0.00 -0.02 0.05 0.00 -0.02 -0.04 0.00 6 1 0.00 -0.10 0.00 0.00 0.11 0.00 0.00 0.49 0.00 7 1 -0.22 -0.14 0.00 0.30 0.16 0.00 0.45 0.14 0.00 8 6 0.01 0.06 0.00 0.02 0.05 0.00 -0.02 0.04 0.00 9 1 0.00 0.10 0.00 0.00 0.11 0.00 0.00 -0.49 0.00 10 1 -0.22 0.14 0.00 -0.30 0.16 0.00 0.45 -0.14 0.00 16 17 18 A A A Frequencies -- 1351.5156 1774.6441 1778.3796 Red. masses -- 1.2886 9.0273 8.1742 Frc consts -- 1.3868 16.7506 15.2316 IR Inten -- 31.9731 0.2078 0.1432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.00 -0.36 0.30 0.00 0.25 -0.35 0.00 2 6 0.09 -0.01 0.00 0.36 0.30 0.00 0.25 0.35 0.00 3 1 0.11 -0.08 0.00 -0.03 0.22 0.00 -0.29 -0.05 0.00 4 1 -0.11 -0.08 0.00 0.03 0.22 0.00 -0.29 0.05 0.00 5 6 0.02 0.07 0.00 -0.22 -0.30 0.00 -0.22 -0.31 0.00 6 1 0.01 -0.53 0.00 -0.19 -0.01 0.00 -0.20 0.05 0.00 7 1 -0.42 -0.11 0.00 0.12 -0.19 0.00 0.12 -0.18 0.00 8 6 -0.02 0.07 0.00 0.22 -0.30 0.00 -0.22 0.31 0.00 9 1 -0.01 -0.53 0.00 0.19 -0.01 0.00 -0.20 -0.05 0.00 10 1 0.42 -0.11 0.00 -0.12 -0.19 0.00 0.12 0.18 0.00 19 20 21 A A A Frequencies -- 2719.7133 2722.3251 2744.7718 Red. masses -- 1.0798 1.0849 1.0820 Frc consts -- 4.7059 4.7370 4.8028 IR Inten -- 31.7753 1.2312 48.1988 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.00 -0.02 0.00 -0.02 -0.04 0.00 2 6 -0.01 0.02 0.00 0.00 -0.02 0.00 -0.02 0.04 0.00 3 1 0.16 0.36 0.00 0.13 0.29 0.00 0.24 0.54 0.00 4 1 0.16 -0.36 0.00 -0.13 0.29 0.00 0.24 -0.54 0.00 5 6 0.04 -0.03 0.00 -0.04 0.03 0.00 -0.03 0.02 0.00 6 1 -0.39 -0.01 0.00 0.43 0.01 0.00 0.30 0.01 0.00 7 1 -0.13 0.42 0.00 0.14 -0.44 0.00 0.07 -0.24 0.00 8 6 0.04 0.03 0.00 0.04 0.03 0.00 -0.03 -0.02 0.00 9 1 -0.39 0.01 0.00 -0.43 0.01 0.00 0.30 -0.01 0.00 10 1 -0.13 -0.42 0.00 -0.14 -0.44 0.00 0.07 0.24 0.00 22 23 24 A A A Frequencies -- 2754.2798 2782.5398 2789.0918 Red. masses -- 1.0849 1.0552 1.0544 Frc consts -- 4.8492 4.8136 4.8324 IR Inten -- 134.3530 141.8562 73.8819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.26 0.58 0.00 -0.02 -0.04 0.00 -0.01 -0.02 0.00 4 1 -0.26 0.58 0.00 -0.02 0.04 0.00 0.01 -0.02 0.00 5 6 0.03 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.04 0.00 6 1 -0.22 0.00 0.00 0.50 -0.02 0.00 -0.51 0.02 0.00 7 1 -0.06 0.20 0.00 -0.18 0.46 0.00 0.17 -0.46 0.00 8 6 -0.03 -0.02 0.00 -0.03 0.04 0.00 -0.03 0.04 0.00 9 1 0.22 0.00 0.00 0.50 0.02 0.00 0.51 0.02 0.00 10 1 0.06 0.20 0.00 -0.18 -0.46 0.00 -0.17 -0.46 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.17555 307.74252 394.91806 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99356 0.28145 0.21932 Rotational constants (GHZ): 20.70238 5.86445 4.56991 1 imaginary frequencies ignored. Zero-point vibrational energy 205881.3 (Joules/Mol) 49.20681 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.71 689.92 804.67 979.69 1310.06 (Kelvin) 1348.98 1417.90 1499.30 1502.09 1509.28 1629.73 1825.18 1869.50 1914.96 1944.53 2553.31 2558.69 3913.06 3916.81 3949.11 3962.79 4003.45 4012.88 Zero-point correction= 0.078416 (Hartree/Particle) Thermal correction to Energy= 0.082532 Thermal correction to Enthalpy= 0.083477 Thermal correction to Gibbs Free Energy= 0.052312 Sum of electronic and zero-point Energies= 0.125330 Sum of electronic and thermal Energies= 0.129447 Sum of electronic and thermal Enthalpies= 0.130391 Sum of electronic and thermal Free Energies= 0.099226 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.790 14.151 65.592 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.012 8.190 3.833 Vibration 1 0.682 1.704 1.513 Vibration 2 0.836 1.295 0.711 Vibration 3 0.915 1.119 0.525 Q Log10(Q) Ln(Q) Total Bot 0.867693D-24 -24.061634 -55.403960 Total V=0 0.101664D+13 12.007169 27.647528 Vib (Bot) 0.150787D-35 -35.821637 -82.482368 Vib (Bot) 1 0.677258D+00 -0.169246 -0.389703 Vib (Bot) 2 0.348923D+00 -0.457270 -1.052903 Vib (Bot) 3 0.278096D+00 -0.555805 -1.279789 Vib (V=0) 0.176671D+01 0.247166 0.569120 Vib (V=0) 1 0.134183D+01 0.127698 0.294035 Vib (V=0) 2 0.110971D+01 0.045210 0.104100 Vib (V=0) 3 0.107213D+01 0.030249 0.069651 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368461D+05 4.566391 10.514504 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165947 -0.000018012 0.000004464 2 6 -0.000165681 -0.000017309 -0.000004912 3 1 -0.000045255 0.000022245 -0.000000727 4 1 0.000045176 0.000022056 0.000004619 5 6 0.000008637 -0.000015276 -0.000021106 6 1 -0.000021876 0.000017032 0.000008369 7 1 0.000028666 -0.000006386 0.000008631 8 6 -0.000008771 -0.000015039 0.000003580 9 1 0.000021856 0.000017050 -0.000002109 10 1 -0.000028699 -0.000006361 -0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165947 RMS 0.000046630 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000105080 RMS 0.000028250 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 --- -0.00095 0.01859 0.02024 0.02610 0.02669 Eigenvalues --- 0.04665 0.04665 0.08556 0.08611 0.10521 Eigenvalues --- 0.10526 0.11163 0.11550 0.13748 0.16950 Eigenvalues --- 0.26848 0.26926 0.27685 0.27891 0.28075 Eigenvalues --- 0.28146 0.43009 0.77076 0.78363 Eigenvalue 1 is -9.51D-04 should be greater than 0.000000 Eigenvector: D4 D2 D3 D1 D8 1 -0.51727 -0.49949 -0.49949 -0.48172 -0.02235 D12 D7 D11 D9 D5 1 -0.02235 -0.01124 -0.01124 0.00755 0.00755 Angle between quadratic step and forces= 29.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026115 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77517 -0.00011 0.00000 -0.00041 -0.00041 2.77476 R2 2.06846 0.00000 0.00000 0.00004 0.00004 2.06849 R3 2.52329 0.00001 0.00000 0.00005 0.00005 2.52334 R4 2.06845 0.00000 0.00000 0.00004 0.00004 2.06849 R5 2.52329 0.00001 0.00000 0.00005 0.00005 2.52334 R6 2.04165 -0.00002 0.00000 -0.00007 -0.00007 2.04158 R7 2.04234 -0.00002 0.00000 -0.00007 -0.00007 2.04228 R8 2.04165 -0.00002 0.00000 -0.00007 -0.00007 2.04158 R9 2.04234 -0.00002 0.00000 -0.00007 -0.00007 2.04228 A1 1.99477 0.00005 0.00000 0.00050 0.00050 1.99527 A2 2.18671 0.00000 0.00000 0.00005 0.00005 2.18676 A3 2.10171 -0.00005 0.00000 -0.00055 -0.00055 2.10116 A4 1.99477 0.00005 0.00000 0.00050 0.00050 1.99527 A5 2.18671 0.00000 0.00000 0.00005 0.00005 2.18676 A6 2.10171 -0.00005 0.00000 -0.00055 -0.00055 2.10116 A7 2.14743 0.00001 0.00000 0.00007 0.00007 2.14751 A8 2.16075 0.00002 0.00000 0.00024 0.00024 2.16099 A9 1.97500 -0.00003 0.00000 -0.00031 -0.00031 1.97469 A10 2.14743 0.00001 0.00000 0.00007 0.00007 2.14751 A11 2.16075 0.00002 0.00000 0.00024 0.00024 2.16099 A12 1.97500 -0.00003 0.00000 -0.00031 -0.00031 1.97469 D1 -0.00011 0.00000 0.00000 -0.00023 -0.00023 -0.00034 D2 3.14138 0.00000 0.00000 -0.00015 -0.00015 3.14124 D3 3.14145 0.00000 0.00000 -0.00021 -0.00021 3.14124 D4 -0.00024 0.00000 0.00000 -0.00013 -0.00013 -0.00037 D5 -3.14153 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D6 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D7 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D8 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D9 -3.14140 -0.00001 0.00000 -0.00019 -0.00019 -3.14159 D10 -0.00012 0.00001 0.00000 0.00011 0.00011 0.00000 D11 0.00009 -0.00001 0.00000 -0.00010 -0.00010 -0.00001 D12 3.14138 0.00001 0.00000 0.00020 0.00020 3.14158 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000754 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-9.656438D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4686 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3353 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3353 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0808 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0804 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0808 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2919 -DE/DX = 0.0001 ! ! A2 A(2,1,8) 125.2891 -DE/DX = 0.0 ! ! A3 A(3,1,8) 120.419 -DE/DX = -0.0001 ! ! A4 A(1,2,4) 114.292 -DE/DX = 0.0001 ! ! A5 A(1,2,5) 125.2891 -DE/DX = 0.0 ! ! A6 A(4,2,5) 120.4189 -DE/DX = -0.0001 ! ! A7 A(2,5,6) 123.0388 -DE/DX = 0.0 ! ! A8 A(2,5,7) 123.802 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.1592 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.0388 -DE/DX = 0.0 ! ! A11 A(1,8,10) 123.802 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1592 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0065 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 179.9881 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) 179.9919 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) -0.0135 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) -179.9966 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 0.0001 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 0.0017 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) 179.9985 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) -179.9889 -DE/DX = 0.0 ! ! D10 D(1,2,5,7) -0.0067 -DE/DX = 0.0 ! ! D11 D(4,2,5,6) 0.0054 -DE/DX = 0.0 ! ! D12 D(4,2,5,7) 179.9876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C4H6|HP814|01-Nov-2016|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Optimi sation to minimum||0,1|C,4.034204802,1.1776154437,-0.1329886578|C,5.50 27597999,1.177512878,-0.1324632548|H,3.5838412702,0.179979811,-0.13315 18766|H,5.9529856029,0.1798154963,-0.1321905256|C,6.2742237642,2.26736 95298,-0.1324114157|H,7.3537843767,2.2248730225,-0.1321917021|H,5.8885 889264,3.2769877722,-0.1328621048|C,3.2628924252,2.2675789777,-0.13323 22409|H,2.1833259769,2.2252323438,-0.1335662453|H,3.6486678357,3.27714 36151,-0.1330665365||Version=EM64W-G09RevD.01|State=1-A|HF=0.0469143|R MSD=9.346e-010|RMSF=4.663e-005|ZeroPoint=0.0784161|Thermal=0.0825325|D ipole=-0.0000017,-0.028607,-0.000096|DipoleDeriv=0.0466954,0.0485764,0 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