Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10496. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Ext ension\Starting material\Cyclobutene_Br_Product_Opt_Freq_Minimise_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultrafi ne pop=full ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.36151 2.24337 -0.39911 C 0.61485 1.15005 0.62554 C -0.93841 0.92486 0.59748 C -0.97001 2.05139 -0.42198 H 1.06487 2.88031 -0.883 H -1.44787 1.11157 1.55769 H -1.808 2.46634 -0.93203 Br -1.59359 -0.77643 -0.07222 Br 1.75033 -0.29338 -0.00607 H 1.01513 1.47111 1.60194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5197 estimate D2E/DX2 ! ! R2 R(1,4) 1.3455 estimate D2E/DX2 ! ! R3 R(1,5) 1.0652 estimate D2E/DX2 ! ! R4 R(2,3) 1.5697 estimate D2E/DX2 ! ! R5 R(2,9) 1.9421 estimate D2E/DX2 ! ! R6 R(2,10) 1.103 estimate D2E/DX2 ! ! R7 R(3,4) 1.5197 estimate D2E/DX2 ! ! R8 R(3,6) 1.1029 estimate D2E/DX2 ! ! R9 R(3,8) 1.9422 estimate D2E/DX2 ! ! R10 R(4,7) 1.0652 estimate D2E/DX2 ! ! A1 A(2,1,4) 94.2314 estimate D2E/DX2 ! ! A2 A(2,1,5) 128.7875 estimate D2E/DX2 ! ! A3 A(4,1,5) 136.9772 estimate D2E/DX2 ! ! A4 A(1,2,3) 85.7676 estimate D2E/DX2 ! ! A5 A(1,2,9) 114.387 estimate D2E/DX2 ! ! A6 A(1,2,10) 116.6111 estimate D2E/DX2 ! ! A7 A(3,2,9) 117.7811 estimate D2E/DX2 ! ! A8 A(3,2,10) 114.6243 estimate D2E/DX2 ! ! A9 A(9,2,10) 106.9806 estimate D2E/DX2 ! ! A10 A(2,3,4) 85.7694 estimate D2E/DX2 ! ! A11 A(2,3,6) 114.6594 estimate D2E/DX2 ! ! A12 A(2,3,8) 117.7505 estimate D2E/DX2 ! ! A13 A(4,3,6) 116.6765 estimate D2E/DX2 ! ! A14 A(4,3,8) 114.2691 estimate D2E/DX2 ! ! A15 A(6,3,8) 107.017 estimate D2E/DX2 ! ! A16 A(1,4,3) 94.2316 estimate D2E/DX2 ! ! A17 A(1,4,7) 136.9803 estimate D2E/DX2 ! ! A18 A(3,4,7) 128.7838 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0678 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 118.7274 estimate D2E/DX2 ! ! D3 D(4,1,2,10) -115.4145 estimate D2E/DX2 ! ! D4 D(5,1,2,3) -179.3034 estimate D2E/DX2 ! ! D5 D(5,1,2,9) -60.6438 estimate D2E/DX2 ! ! D6 D(5,1,2,10) 65.2143 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.07 estimate D2E/DX2 ! ! D8 D(2,1,4,7) -179.3109 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.2116 estimate D2E/DX2 ! ! D10 D(5,1,4,7) -0.0294 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -0.06 estimate D2E/DX2 ! ! D12 D(1,2,3,6) -117.537 estimate D2E/DX2 ! ! D13 D(1,2,3,8) 115.2041 estimate D2E/DX2 ! ! D14 D(9,2,3,4) -115.4629 estimate D2E/DX2 ! ! D15 D(9,2,3,6) 127.0601 estimate D2E/DX2 ! ! D16 D(9,2,3,8) -0.1989 estimate D2E/DX2 ! ! D17 D(10,2,3,4) 117.3382 estimate D2E/DX2 ! ! D18 D(10,2,3,6) -0.1388 estimate D2E/DX2 ! ! D19 D(10,2,3,8) -127.3978 estimate D2E/DX2 ! ! D20 D(2,3,4,1) 0.0678 estimate D2E/DX2 ! ! D21 D(2,3,4,7) 179.4034 estimate D2E/DX2 ! ! D22 D(6,3,4,1) 115.601 estimate D2E/DX2 ! ! D23 D(6,3,4,7) -65.0633 estimate D2E/DX2 ! ! D24 D(8,3,4,1) -118.5395 estimate D2E/DX2 ! ! D25 D(8,3,4,7) 60.7961 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 63 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361514 2.243367 -0.399112 2 6 0 0.614851 1.150048 0.625538 3 6 0 -0.938407 0.924864 0.597475 4 6 0 -0.970010 2.051394 -0.421979 5 1 0 1.064872 2.880308 -0.882995 6 1 0 -1.447872 1.111568 1.557693 7 1 0 -1.807999 2.466340 -0.932034 8 35 0 -1.593594 -0.776425 -0.072218 9 35 0 1.750334 -0.293382 -0.006068 10 1 0 1.015135 1.471113 1.601935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519682 0.000000 3 C 2.102720 1.569747 0.000000 4 C 1.345486 2.102737 1.519656 0.000000 5 H 1.065152 2.339229 3.166809 2.245079 0.000000 6 H 2.895502 2.263895 1.102920 2.242928 3.924192 7 H 2.245108 3.166837 2.339174 1.065158 2.902957 8 Br 3.612264 3.012539 1.942201 2.916805 4.593092 9 Br 2.918630 1.942096 3.012925 3.615415 3.363208 10 H 2.242272 1.103024 2.263549 2.893744 2.857128 6 7 8 9 10 6 H 0.000000 7 H 2.857243 0.000000 8 Br 2.498472 3.361663 0.000000 9 Br 3.827239 4.597305 3.379284 0.000000 10 H 2.489505 3.921933 3.828796 2.497926 0.000000 Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] 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 0.669316 2.089206 -0.370564 2 6 0 0.784412 0.945784 0.623808 3 6 0 -0.785332 0.943889 0.626272 4 6 0 -0.676165 2.088606 -0.367239 5 1 0 1.446590 2.631854 -0.856286 6 1 0 -1.244247 1.176924 1.601732 7 1 0 -1.456357 2.630779 -0.848809 8 35 0 -1.688851 -0.630060 -0.065450 9 35 0 1.690433 -0.627850 -0.065062 10 1 0 1.245249 1.182379 1.597622 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2604725 1.0036939 0.7353121 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.264824508796 3.948026289405 -0.700264070667 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 1.482324559011 1.787273146273 1.178825359596 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 C3 Shell 3 SP 6 bf 9 - 12 -1.484061634972 1.783692646766 1.183482098253 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 C4 Shell 4 SP 6 bf 13 - 16 -1.277767613138 3.946892495428 -0.693980510829 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 H5 Shell 5 S 6 bf 17 - 17 2.733659352667 4.973484051805 -1.618146904421 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 H6 Shell 6 S 6 bf 18 - 18 -2.351285242586 2.224064275317 3.026835591324 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 19 - 19 -2.752116678704 4.971452552549 -1.604016484525 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 Br8 Shell 8 SPD 6 bf 20 - 28 -3.191465082815 -1.190640949028 -0.123682911411 0.5956680376D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.1715220678D+02 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.6746392364D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.3083330606D+01 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.1534468837D+01 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.7880449767D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom Br9 Shell 9 SPD 6 bf 29 - 37 3.194454928254 -1.186464227377 -0.122948993473 0.5956680376D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.1715220678D+02 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.6746392364D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.3083330606D+01 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.1534468837D+01 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.7880449767D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom H10 Shell 10 S 6 bf 38 - 38 2.353179060082 2.234372827286 3.019067210429 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 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6203831812 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.662830122941E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 1.0039 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.15910 -0.97806 -0.97663 -0.86816 -0.84978 Alpha occ. eigenvalues -- -0.68956 -0.65021 -0.59365 -0.56173 -0.49539 Alpha occ. eigenvalues -- -0.49410 -0.45925 -0.41323 -0.40428 -0.39028 Alpha occ. eigenvalues -- -0.38712 -0.38102 Alpha virt. eigenvalues -- -0.02037 -0.01913 0.02638 0.07638 0.09193 Alpha virt. eigenvalues -- 0.12149 0.17072 0.17557 0.18346 0.20391 Alpha virt. eigenvalues -- 0.20416 4.11093 4.11191 4.11627 4.15948 Alpha virt. eigenvalues -- 4.16367 4.18856 4.19252 4.23986 4.24793 Alpha virt. eigenvalues -- 4.25059 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15910 -0.97806 -0.97663 -0.86816 -0.84978 1 1 C 1S 0.43141 0.05851 -0.13778 0.37266 0.31591 2 1PX -0.15100 0.04339 0.05916 -0.13120 0.21757 3 1PY -0.10948 -0.02768 -0.02897 0.13983 -0.05725 4 1PZ 0.09646 0.01611 0.00235 -0.14316 0.05787 5 2 C 1S 0.42854 0.15510 0.07804 -0.34569 0.37522 6 1PX -0.13694 0.09691 0.04565 0.08074 0.17760 7 1PY 0.09901 -0.05460 -0.13017 0.07893 0.10946 8 1PZ -0.07776 -0.02857 0.00247 -0.17376 -0.01876 9 3 C 1S 0.42859 -0.15345 0.08058 -0.34623 -0.37482 10 1PX 0.13643 0.09615 -0.04689 -0.08117 0.17812 11 1PY 0.09933 0.05261 -0.13107 0.07879 -0.10910 12 1PZ -0.07824 0.02868 0.00189 -0.17353 0.01823 13 4 C 1S 0.43145 -0.06076 -0.13675 0.37226 -0.31640 14 1PX 0.15155 0.04230 -0.05985 0.13065 0.21714 15 1PY -0.10943 0.02732 -0.02951 0.14007 0.05750 16 1PZ 0.09566 -0.01610 0.00288 -0.14385 -0.05847 17 5 H 1S 0.10828 0.03239 -0.04943 0.19794 0.20258 18 6 H 1S 0.14211 -0.07284 0.03783 -0.21340 -0.21553 19 7 H 1S 0.10830 -0.03321 -0.04886 0.19768 -0.20288 20 8 Br 1S 0.06108 -0.65905 0.66930 0.19102 0.20919 21 1PX 0.06760 -0.02745 0.04655 -0.07430 -0.04631 22 1PY 0.09765 -0.08094 0.05784 -0.08722 -0.15682 23 1PZ 0.02626 -0.03465 0.03553 -0.08101 -0.05331 24 1D 0 -0.01475 -0.00011 -0.00275 0.00088 0.00701 25 1D+1 0.00625 -0.00158 0.00341 -0.01160 -0.00271 26 1D-1 0.00859 -0.00519 0.00478 -0.01685 -0.01065 27 1D+2 -0.00871 0.01087 0.00450 -0.00023 0.01855 28 1D-2 0.02585 -0.00393 0.00327 -0.01186 -0.00849 29 9 Br 1S 0.06087 0.66987 0.65839 0.19116 -0.20933 30 1PX -0.06768 -0.02841 -0.04620 0.07441 -0.04671 31 1PY 0.09741 0.08198 0.05656 -0.08724 0.15691 32 1PZ 0.02614 0.03512 0.03485 -0.08084 0.05304 33 1D 0 -0.01475 0.00004 -0.00277 0.00093 -0.00705 34 1D+1 -0.00624 -0.00164 -0.00338 0.01160 -0.00270 35 1D-1 0.00855 0.00526 0.00469 -0.01681 0.01060 36 1D+2 -0.00860 -0.01079 0.00467 -0.00023 -0.01853 37 1D-2 -0.02586 -0.00403 -0.00320 0.01186 -0.00859 38 10 H 1S 0.14222 0.07367 0.03657 -0.21299 0.21573 6 7 8 9 10 O O O O O Eigenvalues -- -0.68956 -0.65021 -0.59365 -0.56173 -0.49539 1 1 C 1S -0.31172 0.09962 -0.01222 -0.00281 0.03132 2 1PX -0.23205 0.22132 -0.24671 0.33379 -0.36647 3 1PY -0.11056 0.28293 0.07196 -0.22969 -0.08963 4 1PZ 0.10987 -0.11237 0.24999 0.21713 -0.06013 5 2 C 1S 0.25072 0.04695 -0.06576 0.00085 -0.05524 6 1PX 0.13707 0.25592 -0.04672 0.28580 0.41137 7 1PY -0.08625 0.00647 0.30973 0.31093 -0.09738 8 1PZ 0.18153 0.31818 0.26169 -0.22002 -0.00647 9 3 C 1S -0.25083 0.04717 -0.06524 0.00090 -0.05154 10 1PX 0.13616 -0.25512 0.04649 -0.28722 -0.41048 11 1PY 0.08739 0.00548 0.30922 0.31029 -0.09822 12 1PZ -0.18123 0.31936 0.26188 -0.21915 -0.02960 13 4 C 1S 0.31170 0.09934 -0.01248 -0.00294 0.03187 14 1PX -0.23271 -0.22197 0.24807 -0.33239 0.36877 15 1PY 0.11082 0.28260 0.07178 -0.23043 -0.10398 16 1PZ -0.10827 -0.11112 0.24911 0.21865 -0.05418 17 5 H 1S -0.32415 0.28013 -0.18251 0.02103 -0.20246 18 6 H 1S -0.24427 0.28424 0.14309 -0.00729 0.07907 19 7 H 1S 0.32417 0.27984 -0.18293 0.02079 -0.21215 20 8 Br 1S 0.07601 -0.00827 0.11378 0.01271 -0.05451 21 1PX -0.05235 -0.08070 -0.24251 -0.19108 -0.08181 22 1PY -0.12007 0.03857 -0.26979 0.10560 0.29073 23 1PZ -0.12121 0.10926 -0.04071 -0.11469 0.16298 24 1D 0 -0.00294 0.00707 0.00992 -0.00317 0.00204 25 1D+1 -0.00384 0.00441 -0.00213 -0.00840 -0.00086 26 1D-1 -0.01524 0.01091 0.00149 -0.00366 0.00528 27 1D+2 0.00384 -0.00920 -0.00016 -0.01549 -0.00768 28 1D-2 -0.00425 -0.00636 -0.01260 -0.00410 0.00019 29 9 Br 1S -0.07594 -0.00851 0.11387 0.01292 -0.05263 30 1PX -0.05207 0.08050 0.24319 0.19102 0.08792 31 1PY 0.12030 0.03937 -0.26962 0.10519 0.27799 32 1PZ 0.12097 0.10905 -0.04041 -0.11538 0.17070 33 1D 0 0.00290 0.00701 0.00992 -0.00316 0.00240 34 1D+1 -0.00384 -0.00442 0.00211 0.00841 0.00084 35 1D-1 0.01524 0.01089 0.00151 -0.00372 0.00558 36 1D+2 -0.00391 -0.00926 -0.00020 -0.01549 -0.00742 37 1D-2 -0.00422 0.00631 0.01263 0.00406 0.00007 38 10 H 1S 0.24453 0.28382 0.14305 -0.00691 0.09345 11 12 13 14 15 O O O O O Eigenvalues -- -0.49410 -0.45925 -0.41323 -0.40428 -0.39028 1 1 C 1S -0.01280 -0.04715 0.03687 0.01993 0.06419 2 1PX 0.05492 0.01881 -0.00644 0.08658 0.01043 3 1PY 0.27268 0.16235 0.12381 0.03229 -0.11287 4 1PZ -0.15151 -0.22611 0.28191 0.14233 0.10269 5 2 C 1S -0.06788 -0.04776 -0.05603 -0.00245 0.03204 6 1PX 0.00280 0.04036 0.24907 -0.07516 -0.04077 7 1PY -0.01043 -0.42570 0.05489 -0.02536 0.05512 8 1PZ 0.44135 -0.04780 -0.05462 -0.12852 -0.14140 9 3 C 1S 0.07076 0.04769 -0.05575 -0.00263 -0.03243 10 1PX 0.02443 0.03912 -0.24922 0.07467 -0.04312 11 1PY 0.01614 0.42596 0.05498 -0.02458 -0.05282 12 1PZ -0.43986 0.04827 -0.05499 -0.12860 0.14270 13 4 C 1S 0.01077 0.04737 0.03729 0.01989 -0.06365 14 1PX 0.03583 0.02052 0.00772 -0.08590 0.00948 15 1PY -0.26760 -0.16325 0.12261 0.03234 0.10508 16 1PZ 0.15300 0.22565 0.28275 0.14296 -0.10933 17 5 H 1S 0.18620 0.13686 -0.04074 0.02597 -0.05252 18 6 H 1S -0.26577 0.11070 0.02056 -0.13352 0.09768 19 7 H 1S -0.17465 -0.13719 -0.04132 0.02596 0.05219 20 8 Br 1S -0.03189 0.06983 -0.01645 -0.00394 -0.00212 21 1PX 0.11650 -0.21028 0.54052 -0.16424 -0.19170 22 1PY 0.23629 -0.31001 -0.18457 -0.11660 0.33696 23 1PZ -0.16624 -0.23697 0.06313 0.62375 -0.52954 24 1D 0 -0.00745 -0.00114 -0.00269 -0.00106 0.00044 25 1D+1 -0.00019 -0.00202 -0.00136 0.00295 0.00350 26 1D-1 -0.00584 -0.00246 0.00183 -0.00233 0.00229 27 1D+2 -0.00472 0.00191 0.00217 -0.00066 0.00304 28 1D-2 0.00473 -0.00300 -0.00581 0.00103 -0.00397 29 9 Br 1S 0.03471 -0.06986 -0.01648 -0.00397 0.00238 30 1PX 0.11288 -0.21011 -0.54017 0.16287 -0.19442 31 1PY -0.25082 0.31073 -0.18476 -0.11559 -0.34319 32 1PZ 0.15823 0.23586 0.06256 0.62400 0.53210 33 1D 0 0.00733 0.00114 -0.00269 -0.00104 -0.00044 34 1D+1 -0.00027 -0.00200 0.00135 -0.00295 0.00356 35 1D-1 0.00560 0.00244 0.00183 -0.00235 -0.00233 36 1D+2 0.00507 -0.00193 0.00215 -0.00067 -0.00308 37 1D-2 0.00476 -0.00302 0.00582 -0.00105 -0.00393 38 10 H 1S 0.26117 -0.11091 0.02119 -0.13367 -0.09503 16 17 18 19 20 O O V V V Eigenvalues -- -0.38712 -0.38102 -0.02037 -0.01913 0.02638 1 1 C 1S -0.02213 0.00710 0.02460 -0.02574 0.01191 2 1PX -0.02572 0.00044 -0.00892 0.01795 -0.01048 3 1PY 0.41221 -0.03238 0.26948 -0.04631 -0.36948 4 1PZ 0.37998 0.02638 0.34024 -0.06994 -0.40572 5 2 C 1S 0.00825 -0.05267 -0.17750 -0.21447 -0.14960 6 1PX -0.08954 0.02354 -0.12484 -0.20874 -0.12799 7 1PY -0.12328 0.04031 0.29366 0.38274 0.27891 8 1PZ -0.06452 -0.07316 0.13144 0.18259 0.11881 9 3 C 1S 0.00800 0.05256 0.18277 -0.20986 0.14934 10 1PX 0.08891 0.02369 -0.12927 0.20501 -0.12781 11 1PY -0.12396 -0.04026 -0.30303 0.37554 -0.27949 12 1PZ -0.06235 0.07259 -0.13628 0.17958 -0.11892 13 4 C 1S -0.02332 -0.00696 -0.02409 -0.02662 -0.01177 14 1PX 0.02749 -0.00010 -0.01002 -0.01848 -0.00892 15 1PY 0.41383 0.03224 -0.26802 -0.05250 0.36903 16 1PZ 0.37821 -0.02591 -0.33853 -0.07831 0.40618 17 5 H 1S 0.00267 -0.02123 -0.01800 0.00154 -0.00685 18 6 H 1S -0.11375 0.06980 0.01323 -0.02940 -0.09327 19 7 H 1S 0.00342 0.02131 0.01801 0.00207 0.00698 20 8 Br 1S -0.01348 0.00287 -0.04113 0.04908 -0.03257 21 1PX -0.10944 0.58494 -0.19994 0.21663 -0.12219 22 1PY 0.34606 -0.21647 -0.32245 0.37906 -0.18360 23 1PZ -0.12649 -0.30531 -0.12083 0.16624 -0.09599 24 1D 0 0.00031 0.00497 -0.00571 0.00665 -0.00368 25 1D+1 0.00235 0.00361 0.00414 -0.00614 0.00452 26 1D-1 0.00236 0.00196 0.00561 -0.01053 0.00788 27 1D+2 0.00320 -0.00760 -0.00662 0.00724 -0.00234 28 1D-2 0.00160 0.00330 0.01189 -0.01376 0.00745 29 9 Br 1S -0.01343 -0.00287 0.03991 0.05010 0.03256 30 1PX 0.10544 0.58460 -0.19506 -0.22216 -0.12244 31 1PY 0.33920 0.21751 0.31279 0.38696 0.18369 32 1PZ -0.11664 0.30612 0.11612 0.16842 0.09546 33 1D 0 0.00029 -0.00497 0.00556 0.00682 0.00372 34 1D+1 -0.00228 0.00361 0.00396 0.00623 0.00452 35 1D-1 0.00228 -0.00197 -0.00532 -0.01062 -0.00783 36 1D+2 0.00313 0.00759 0.00639 0.00739 0.00235 37 1D-2 -0.00167 0.00332 0.01159 0.01409 0.00745 38 10 H 1S -0.11576 -0.07005 -0.01262 -0.02985 0.09354 21 22 23 24 25 V V V V V Eigenvalues -- 0.07638 0.09193 0.12149 0.17072 0.17557 1 1 C 1S -0.10761 -0.22922 0.06683 0.01103 -0.35115 2 1PX -0.02153 -0.10047 0.35430 0.02928 0.21511 3 1PY 0.11465 0.32896 -0.29348 -0.00135 -0.03985 4 1PZ -0.10980 -0.27398 0.22989 0.04023 -0.01354 5 2 C 1S -0.20059 0.22900 -0.28183 -0.28069 0.26146 6 1PX 0.58940 0.03968 0.17102 -0.18253 0.02838 7 1PY 0.21903 0.30576 -0.22348 -0.08934 0.15366 8 1PZ -0.14926 -0.31738 0.24468 -0.29498 0.20404 9 3 C 1S 0.20058 0.22917 0.28204 -0.28021 -0.26164 10 1PX 0.59041 -0.04149 0.16956 0.18163 0.02835 11 1PY -0.21769 0.30624 0.22427 -0.08790 -0.15308 12 1PZ 0.14721 -0.31667 -0.24460 -0.29471 -0.20451 13 4 C 1S 0.10759 -0.22917 -0.06681 0.01203 0.35096 14 1PX -0.02088 0.09889 0.35288 -0.02788 0.21518 15 1PY -0.11482 0.32959 0.29391 -0.00149 0.03999 16 1PZ 0.10970 -0.27394 -0.23142 0.03999 0.01249 17 5 H 1S -0.01043 -0.04688 -0.10581 -0.01513 0.17419 18 6 H 1S 0.01030 0.04036 0.02544 0.53784 0.40497 19 7 H 1S 0.01044 -0.04691 0.10584 -0.01524 -0.17396 20 8 Br 1S 0.00686 0.00393 0.00661 -0.00406 -0.00838 21 1PX -0.05793 0.00415 -0.01688 -0.00501 -0.00301 22 1PY 0.03279 -0.03583 -0.01201 0.01783 -0.00065 23 1PZ -0.01064 0.02435 0.01573 0.01723 -0.00104 24 1D 0 0.00112 -0.00398 -0.00262 0.00102 0.00157 25 1D+1 0.00366 -0.00305 -0.00027 -0.00233 -0.00127 26 1D-1 -0.00038 -0.00025 -0.00043 -0.00213 0.00020 27 1D+2 0.00633 -0.00385 0.00013 0.00293 0.00067 28 1D-2 0.00492 0.00152 0.00305 -0.00013 -0.00018 29 9 Br 1S -0.00684 0.00397 -0.00664 -0.00407 0.00838 30 1PX -0.05788 -0.00413 -0.01690 0.00497 -0.00302 31 1PY -0.03287 -0.03568 0.01182 0.01788 0.00067 32 1PZ 0.01091 0.02459 -0.01582 0.01718 0.00107 33 1D 0 -0.00114 -0.00399 0.00262 0.00103 -0.00156 34 1D+1 0.00365 0.00306 -0.00028 0.00234 -0.00127 35 1D-1 0.00035 -0.00029 0.00045 -0.00211 -0.00022 36 1D+2 -0.00636 -0.00385 -0.00015 0.00294 -0.00067 37 1D-2 0.00490 -0.00152 0.00304 0.00015 -0.00018 38 10 H 1S -0.01030 0.04054 -0.02580 0.53908 -0.40463 26 27 28 29 30 V V V V V Eigenvalues -- 0.18346 0.20391 0.20416 4.11093 4.11191 1 1 C 1S -0.38427 0.06784 -0.29980 0.00260 -0.00057 2 1PX 0.30799 0.35360 -0.28723 0.00186 0.00243 3 1PY -0.00393 0.24672 -0.15222 -0.00123 0.00206 4 1PZ 0.06249 -0.22062 0.13982 -0.00126 0.00156 5 2 C 1S -0.08666 0.10252 -0.01187 -0.00718 0.00542 6 1PX -0.14677 -0.06485 0.02334 0.01319 0.00797 7 1PY 0.01152 0.05467 0.01973 0.01261 -0.00109 8 1PZ -0.29464 -0.02939 -0.02972 -0.00177 0.00890 9 3 C 1S 0.08748 -0.10265 -0.00962 -0.00720 0.00546 10 1PX -0.14645 -0.06515 -0.02217 -0.01321 -0.00795 11 1PY -0.01220 -0.05438 0.02100 0.01260 -0.00114 12 1PZ 0.29608 0.02898 -0.03000 -0.00174 0.00888 13 4 C 1S 0.38441 -0.07411 -0.29833 0.00261 -0.00054 14 1PX 0.30768 0.36087 0.28057 -0.00187 -0.00244 15 1PY 0.00418 -0.24961 -0.14688 -0.00124 0.00203 16 1PZ -0.06414 0.22157 0.13366 -0.00126 0.00156 17 5 H 1S 0.13750 -0.48147 0.54048 0.00176 0.00090 18 6 H 1S -0.34418 0.03089 0.01464 0.00158 0.00578 19 7 H 1S -0.13762 0.49269 0.53031 0.00177 0.00091 20 8 Br 1S 0.00233 -0.00278 -0.00090 -0.00311 -0.00315 21 1PX 0.00129 0.00531 0.00133 -0.00823 -0.00665 22 1PY 0.00304 0.00192 -0.00302 0.00067 -0.00025 23 1PZ -0.01491 -0.00213 0.00339 -0.00241 0.00348 24 1D 0 0.00056 0.00079 -0.00019 -0.22116 -0.24320 25 1D+1 0.00140 -0.00013 -0.00058 0.47839 -0.51494 26 1D-1 0.00136 -0.00007 -0.00050 -0.03500 -0.03503 27 1D+2 0.00048 -0.00008 -0.00020 0.46767 0.39746 28 1D-2 0.00049 -0.00126 -0.00055 0.04199 0.12695 29 9 Br 1S -0.00229 0.00277 -0.00096 -0.00311 -0.00314 30 1PX 0.00130 0.00528 -0.00143 0.00823 0.00665 31 1PY -0.00299 -0.00195 -0.00299 0.00068 -0.00024 32 1PZ 0.01491 0.00220 0.00335 -0.00241 0.00348 33 1D 0 -0.00056 -0.00080 -0.00017 -0.22130 -0.24294 34 1D+1 0.00140 -0.00012 0.00058 -0.47818 0.51524 35 1D-1 -0.00137 0.00006 -0.00050 -0.03554 -0.03442 36 1D+2 -0.00048 0.00008 -0.00021 0.46797 0.39783 37 1D-2 0.00049 -0.00125 0.00057 -0.04076 -0.12593 38 10 H 1S 0.34248 -0.03076 0.01553 0.00161 0.00577 31 32 33 34 35 V V V V V Eigenvalues -- 4.11627 4.15948 4.16367 4.18856 4.19252 1 1 C 1S 0.00801 0.00798 -0.00456 -0.00511 0.00261 2 1PX -0.00237 0.00186 -0.00057 -0.00438 0.00229 3 1PY -0.00683 -0.00577 0.00239 0.00422 -0.00153 4 1PZ 0.00065 -0.00177 -0.00426 0.00139 0.00244 5 2 C 1S 0.02685 0.00119 -0.02700 -0.00019 0.01981 6 1PX -0.00590 0.00047 -0.00736 -0.00031 0.01360 7 1PY -0.01244 0.00617 0.00794 -0.00525 -0.00627 8 1PZ -0.00858 -0.01472 0.00328 0.01182 -0.00267 9 3 C 1S 0.02682 0.00111 -0.02698 0.00010 -0.01983 10 1PX 0.00592 -0.00044 0.00734 -0.00027 0.01360 11 1PY -0.01240 0.00621 0.00792 0.00530 0.00628 12 1PZ -0.00860 -0.01469 0.00334 -0.01181 0.00271 13 4 C 1S 0.00799 0.00799 -0.00458 0.00514 -0.00264 14 1PX 0.00240 -0.00185 0.00057 -0.00437 0.00229 15 1PY -0.00681 -0.00578 0.00242 -0.00425 0.00156 16 1PZ 0.00064 -0.00179 -0.00426 -0.00142 -0.00246 17 5 H 1S 0.00106 0.00410 -0.00083 -0.00344 0.00078 18 6 H 1S 0.00441 -0.00694 -0.00883 -0.00639 -0.00770 19 7 H 1S 0.00104 0.00410 -0.00085 0.00346 -0.00080 20 8 Br 1S -0.00158 -0.00017 0.00055 -0.00013 0.00067 21 1PX -0.00089 -0.00025 -0.00046 -0.00025 -0.00014 22 1PY 0.00366 0.00042 -0.00133 0.00038 -0.00126 23 1PZ 0.00024 -0.00120 -0.00034 -0.00124 -0.00034 24 1D 0 -0.09559 0.44623 -0.42789 0.46572 -0.39873 25 1D+1 -0.06252 -0.03028 0.02752 0.04028 -0.00477 26 1D-1 0.03003 0.47135 0.52269 0.46667 0.53047 27 1D+2 0.08384 0.27725 -0.19663 0.25258 -0.24338 28 1D-2 -0.69123 -0.00472 0.05427 -0.00910 0.00266 29 9 Br 1S -0.00158 -0.00017 0.00055 0.00013 -0.00067 30 1PX 0.00088 0.00024 0.00046 -0.00025 -0.00014 31 1PY 0.00366 0.00042 -0.00133 -0.00038 0.00126 32 1PZ 0.00024 -0.00121 -0.00034 0.00124 0.00034 33 1D 0 -0.09565 0.44653 -0.42795 -0.46554 0.39857 34 1D+1 0.06254 0.02951 -0.02818 0.04099 -0.00427 35 1D-1 0.03024 0.47198 0.52325 -0.46593 -0.52997 36 1D+2 0.08198 0.27748 -0.19655 -0.25229 0.24327 37 1D-2 0.69156 0.00527 -0.05487 -0.00977 0.00344 38 10 H 1S 0.00440 -0.00691 -0.00888 0.00635 0.00773 36 37 38 V V V Eigenvalues -- 4.23986 4.24793 4.25059 1 1 C 1S 0.00011 -0.00072 -0.00439 2 1PX -0.00116 0.00032 -0.00317 3 1PY -0.00047 0.00103 0.00370 4 1PZ 0.00024 0.00050 -0.00003 5 2 C 1S 0.00932 0.00050 -0.01652 6 1PX -0.00326 0.00130 -0.00941 7 1PY -0.00915 -0.00117 0.00653 8 1PZ -0.00325 0.00396 0.00365 9 3 C 1S -0.00932 -0.00052 0.01652 10 1PX -0.00328 0.00131 -0.00939 11 1PY 0.00914 0.00119 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0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PX 1.78845 22 1PY 0.00000 1.43150 23 1PZ 0.00000 0.00000 1.89405 24 1D 0 0.00000 0.00000 0.00000 0.00107 25 1D+1 0.00000 0.00000 0.00000 0.00000 0.00070 26 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 9 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1D-1 0.00196 27 1D+2 0.00000 0.00213 28 1D-2 0.00000 0.00000 0.00247 29 9 Br 1S 0.00000 0.00000 0.00000 1.98918 30 1PX 0.00000 0.00000 0.00000 0.00000 1.78734 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.43162 32 1PZ 0.00000 1.89499 33 1D 0 0.00000 0.00000 0.00107 34 1D+1 0.00000 0.00000 0.00000 0.00070 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00195 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 1D+2 0.00213 37 1D-2 0.00000 0.00248 38 10 H 1S 0.00000 0.00000 0.82930 Gross orbital populations: 1 1 1 C 1S 1.12845 2 1PX 1.02765 3 1PY 0.99090 4 1PZ 1.00160 5 2 C 1S 1.12085 6 1PX 0.97043 7 1PY 0.92473 8 1PZ 1.06925 9 3 C 1S 1.12084 10 1PX 0.97057 11 1PY 0.92448 12 1PZ 1.06921 13 4 C 1S 1.12845 14 1PX 1.02798 15 1PY 0.99081 16 1PZ 1.00157 17 5 H 1S 0.82534 18 6 H 1S 0.82931 19 7 H 1S 0.82531 20 8 Br 1S 1.98918 21 1PX 1.78845 22 1PY 1.43150 23 1PZ 1.89405 24 1D 0 0.00107 25 1D+1 0.00070 26 1D-1 0.00196 27 1D+2 0.00213 28 1D-2 0.00247 29 9 Br 1S 1.98918 30 1PX 1.78734 31 1PY 1.43162 32 1PZ 1.89499 33 1D 0 0.00107 34 1D+1 0.00070 35 1D-1 0.00195 36 1D+2 0.00213 37 1D-2 0.00248 38 10 H 1S 0.82930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148608 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.085249 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.085103 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148809 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.825337 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829313 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 Br 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 Br 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 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.825314 0.000000 0.000000 0.000000 8 Br 0.000000 7.111510 0.000000 0.000000 9 Br 0.000000 0.000000 7.111459 0.000000 10 H 0.000000 0.000000 0.000000 0.829299 Mulliken charges: 1 1 C -0.148608 2 C -0.085249 3 C -0.085103 4 C -0.148809 5 H 0.174663 6 H 0.170687 7 H 0.174686 8 Br -0.111510 9 Br -0.111459 10 H 0.170701 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026056 2 C 0.085452 3 C 0.085584 4 C 0.025877 8 Br -0.111510 9 Br -0.111459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0021 Y= 2.8733 Z= 0.9157 Tot= 3.0157 N-N= 1.326203831812D+02 E-N=-2.266775430214D+02 KE=-1.692756360940D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159102 -1.088861 2 O -0.978059 -0.582988 3 O -0.976627 -0.581992 4 O -0.868157 -0.797789 5 O -0.849782 -0.776062 6 O -0.689559 -0.660488 7 O -0.650213 -0.593662 8 O -0.593651 -0.489844 9 O -0.561733 -0.452733 10 O -0.495392 -0.392768 11 O -0.494101 -0.418891 12 O -0.459247 -0.348068 13 O -0.413230 -0.279036 14 O -0.404277 -0.246678 15 O -0.390281 -0.229631 16 O -0.387117 -0.314822 17 O -0.381019 -0.209468 18 V -0.020369 -0.195963 19 V -0.019127 -0.159492 20 V 0.026384 -0.208458 21 V 0.076377 -0.187964 22 V 0.091932 -0.192011 23 V 0.121493 -0.170529 24 V 0.170720 -0.239644 25 V 0.175574 -0.226114 26 V 0.183461 -0.191036 27 V 0.203911 -0.188435 28 V 0.204161 -0.220808 29 V 4.110931 4.281525 30 V 4.111914 4.280138 31 V 4.116271 4.284668 32 V 4.159484 4.333173 33 V 4.163666 4.335476 34 V 4.188562 4.363054 35 V 4.192519 4.365028 36 V 4.239861 4.412068 37 V 4.247932 4.413976 38 V 4.250592 4.416485 Total kinetic energy from orbitals=-1.692756360940D+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 0.000009449 0.000034773 0.000022873 2 6 -0.000009716 0.000033474 0.000021548 3 6 -0.000010696 0.000038418 -0.000007326 4 6 0.000022621 0.000028512 -0.000018508 5 1 0.000000561 0.000002368 0.000004544 6 1 -0.000002208 0.000001942 -0.000006083 7 1 0.000005709 0.000000465 -0.000002542 8 35 0.000583121 -0.000017463 0.000033827 9 35 -0.000598307 -0.000122448 -0.000048957 10 1 -0.000000533 -0.000000041 0.000000624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598307 RMS 0.000155324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000655792 RMS 0.000243635 Search for a local minimum. Step number 1 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00575 0.01188 0.01818 0.04232 0.05472 Eigenvalues --- 0.06125 0.06388 0.07232 0.08781 0.10001 Eigenvalues --- 0.10745 0.15996 0.15998 0.16335 0.16340 Eigenvalues --- 0.22293 0.25423 0.28037 0.30385 0.33350 Eigenvalues --- 0.33361 0.37849 0.37850 0.51465 RFO step: Lambda=-3.04505013D-05 EMin= 5.74514803D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00516965 RMS(Int)= 0.00001781 Iteration 2 RMS(Cart)= 0.00001584 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87178 -0.00001 0.00000 0.00000 0.00000 2.87178 R2 2.54260 0.00004 0.00000 0.00000 0.00000 2.54260 R3 2.01285 0.00000 0.00000 0.00000 0.00000 2.01285 R4 2.96639 -0.00064 0.00000 -0.00231 -0.00231 2.96408 R5 3.67003 -0.00024 0.00000 -0.00149 -0.00149 3.66854 R6 2.08441 0.00000 0.00000 0.00000 0.00000 2.08441 R7 2.87173 0.00005 0.00000 0.00014 0.00014 2.87187 R8 2.08422 0.00000 0.00000 -0.00001 -0.00001 2.08420 R9 3.67023 -0.00019 0.00000 -0.00118 -0.00118 3.66905 R10 2.01286 0.00000 0.00000 -0.00001 -0.00001 2.01285 A1 1.64465 -0.00013 0.00000 -0.00042 -0.00043 1.64422 A2 2.24777 0.00006 0.00000 0.00019 0.00019 2.24796 A3 2.39070 0.00006 0.00000 0.00021 0.00021 2.39091 A4 1.49693 0.00015 0.00000 0.00047 0.00047 1.49740 A5 1.99643 0.00011 0.00000 0.00083 0.00082 1.99725 A6 2.03525 -0.00004 0.00000 0.00140 0.00140 2.03665 A7 2.05567 -0.00066 0.00000 -0.00687 -0.00687 2.04880 A8 2.00057 0.00007 0.00000 0.00143 0.00143 2.00200 A9 1.86716 0.00029 0.00000 0.00215 0.00214 1.86931 A10 1.49696 0.00009 0.00000 0.00034 0.00034 1.49730 A11 2.00118 0.00008 0.00000 0.00138 0.00138 2.00256 A12 2.05513 -0.00064 0.00000 -0.00685 -0.00685 2.04829 A13 2.03639 -0.00002 0.00000 0.00126 0.00125 2.03764 A14 1.99437 0.00017 0.00000 0.00166 0.00166 1.99603 A15 1.86780 0.00025 0.00000 0.00172 0.00171 1.86951 A16 1.64465 -0.00011 0.00000 -0.00038 -0.00039 1.64427 A17 2.39076 0.00005 0.00000 0.00016 0.00016 2.39092 A18 2.24770 0.00006 0.00000 0.00023 0.00023 2.24793 D1 0.00118 -0.00001 0.00000 -0.00193 -0.00193 -0.00075 D2 2.07218 -0.00064 0.00000 -0.00919 -0.00920 2.06299 D3 -2.01436 -0.00015 0.00000 -0.00401 -0.00401 -2.01837 D4 -3.12943 0.00018 0.00000 0.00016 0.00016 -3.12928 D5 -1.05843 -0.00046 0.00000 -0.00711 -0.00711 -1.06554 D6 1.13820 0.00004 0.00000 -0.00192 -0.00192 1.13628 D7 -0.00122 0.00001 0.00000 0.00199 0.00199 0.00077 D8 -3.12957 0.00021 0.00000 0.00160 0.00160 -3.12797 D9 3.12783 -0.00021 0.00000 -0.00039 -0.00039 3.12744 D10 -0.00051 0.00000 0.00000 -0.00079 -0.00079 -0.00130 D11 -0.00105 0.00000 0.00000 0.00171 0.00171 0.00066 D12 -2.05141 -0.00003 0.00000 -0.00007 -0.00007 -2.05148 D13 2.01069 0.00014 0.00000 0.00266 0.00266 2.01335 D14 -2.01521 -0.00010 0.00000 0.00166 0.00166 -2.01355 D15 2.21762 -0.00013 0.00000 -0.00011 -0.00012 2.21750 D16 -0.00347 0.00004 0.00000 0.00261 0.00261 -0.00086 D17 2.04794 0.00004 0.00000 0.00371 0.00371 2.05165 D18 -0.00242 0.00000 0.00000 0.00194 0.00194 -0.00049 D19 -2.22351 0.00018 0.00000 0.00466 0.00466 -2.21885 D20 0.00118 -0.00001 0.00000 -0.00193 -0.00193 -0.00075 D21 3.13118 -0.00018 0.00000 -0.00158 -0.00158 3.12960 D22 2.01762 0.00013 0.00000 0.00001 0.00001 2.01763 D23 -1.13557 -0.00005 0.00000 0.00035 0.00035 -1.13522 D24 -2.06891 0.00063 0.00000 0.00523 0.00523 -2.06367 D25 1.06109 0.00046 0.00000 0.00558 0.00558 1.06667 Item Value Threshold Converged? Maximum Force 0.000656 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.023983 0.001800 NO RMS Displacement 0.005171 0.001200 NO Predicted change in Energy=-1.524264D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361372 2.245551 -0.398089 2 6 0 0.613942 1.151477 0.625945 3 6 0 -0.938157 0.926807 0.598024 4 6 0 -0.969920 2.052188 -0.422803 5 1 0 1.065020 2.882393 -0.881678 6 1 0 -1.448753 1.112668 1.557797 7 1 0 -1.807677 2.465799 -0.934312 8 35 0 -1.580903 -0.779095 -0.070176 9 35 0 1.737734 -0.298635 -0.008839 10 1 0 1.016165 1.470041 1.602365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519682 0.000000 3 C 2.102403 1.568524 0.000000 4 C 1.345488 2.102325 1.519729 0.000000 5 H 1.065152 2.339331 3.166473 2.245170 0.000000 6 H 2.895767 2.263750 1.102913 2.243826 3.924541 7 H 2.245176 3.166399 2.339362 1.065154 2.903224 8 Br 3.609493 3.004835 1.941575 2.917843 4.589765 9 Br 2.918693 1.941310 3.005060 3.609588 3.366501 10 H 2.243209 1.103024 2.263444 2.895640 2.857901 6 7 8 9 10 6 H 0.000000 7 H 2.858391 0.000000 8 Br 2.499305 3.365635 0.000000 9 Br 3.820971 4.590047 3.353797 0.000000 10 H 2.491088 3.924328 3.821095 2.498971 0.000000 Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] 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 0.672205 2.092946 -0.369567 2 6 0 0.784213 0.949326 0.624929 3 6 0 -0.784311 0.949206 0.625682 4 6 0 -0.673283 2.092214 -0.369699 5 1 0 1.450821 2.634481 -0.854381 6 1 0 -1.245402 1.182515 1.600043 7 1 0 -1.452402 2.633526 -0.853958 8 35 0 -1.676779 -0.630661 -0.065140 9 35 0 1.677018 -0.630366 -0.065113 10 1 0 1.245686 1.183265 1.599084 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2510118 1.0173661 0.7416499 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6924197281 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Starting material\Cyclobutene_Br_Product_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000247 0.000064 0.000389 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.662678204977E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-08 -V/T= 1.0039 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 0.000134889 -0.000079383 -0.000117840 2 6 0.000388176 0.000349527 0.000352115 3 6 -0.000445702 0.000055627 0.000066284 4 6 -0.000145281 0.000075069 0.000095112 5 1 -0.000016628 0.000022198 0.000038031 6 1 -0.000074517 0.000055764 -0.000103910 7 1 0.000012229 0.000002132 0.000013457 8 35 -0.000064564 -0.000276794 -0.000099920 9 35 0.000140754 -0.000249407 -0.000150741 10 1 0.000070644 0.000045267 -0.000092589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445702 RMS 0.000174191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553736 RMS 0.000109192 Search for a local minimum. Step number 2 out of a maximum of 63 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 DE= -1.52D-05 DEPred=-1.52D-05 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 5.0454D-01 6.0884D-02 Trust test= 9.97D-01 RLast= 2.03D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00586 0.01173 0.01818 0.04220 0.05459 Eigenvalues --- 0.05881 0.06250 0.07208 0.08138 0.09882 Eigenvalues --- 0.10075 0.15995 0.15997 0.16337 0.17527 Eigenvalues --- 0.22288 0.28028 0.29988 0.30385 0.33355 Eigenvalues --- 0.33403 0.37849 0.37852 0.51590 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.43581576D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98684 0.01316 Iteration 1 RMS(Cart)= 0.00147025 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87178 0.00001 0.00000 0.00005 0.00005 2.87184 R2 2.54260 0.00017 0.00000 0.00028 0.00028 2.54288 R3 2.01285 -0.00001 0.00000 -0.00004 -0.00004 2.01281 R4 2.96408 0.00055 0.00003 0.00182 0.00185 2.96593 R5 3.66854 0.00032 0.00002 0.00170 0.00172 3.67027 R6 2.08441 -0.00004 0.00000 -0.00013 -0.00013 2.08429 R7 2.87187 0.00000 0.00000 -0.00002 -0.00003 2.87185 R8 2.08420 -0.00005 0.00000 -0.00014 -0.00014 2.08406 R9 3.66905 0.00030 0.00002 0.00164 0.00165 3.67070 R10 2.01285 -0.00002 0.00000 -0.00004 -0.00004 2.01281 A1 1.64422 0.00007 0.00001 0.00032 0.00032 1.64454 A2 2.24796 -0.00003 0.00000 -0.00013 -0.00013 2.24782 A3 2.39091 -0.00004 0.00000 -0.00016 -0.00016 2.39075 A4 1.49740 -0.00007 -0.00001 -0.00033 -0.00034 1.49706 A5 1.99725 0.00001 -0.00001 -0.00034 -0.00035 1.99690 A6 2.03665 -0.00001 -0.00002 -0.00022 -0.00023 2.03641 A7 2.04880 -0.00005 0.00009 -0.00165 -0.00156 2.04724 A8 2.00200 0.00011 -0.00002 0.00165 0.00164 2.00363 A9 1.86931 0.00001 -0.00003 0.00063 0.00060 1.86991 A10 1.49730 -0.00006 0.00000 -0.00020 -0.00021 1.49709 A11 2.00256 0.00007 -0.00002 0.00122 0.00121 2.00377 A12 2.04829 -0.00001 0.00009 -0.00129 -0.00120 2.04709 A13 2.03764 -0.00006 -0.00002 -0.00090 -0.00092 2.03672 A14 1.99603 0.00006 -0.00002 0.00054 0.00051 1.99655 A15 1.86951 0.00000 -0.00002 0.00044 0.00041 1.86993 A16 1.64427 0.00006 0.00001 0.00022 0.00023 1.64449 A17 2.39092 -0.00003 0.00000 -0.00014 -0.00014 2.39078 A18 2.24793 -0.00003 0.00000 -0.00010 -0.00010 2.24783 D1 -0.00075 0.00004 0.00003 0.00194 0.00197 0.00122 D2 2.06299 -0.00005 0.00012 -0.00011 0.00002 2.06300 D3 -2.01837 -0.00004 0.00005 0.00028 0.00034 -2.01803 D4 -3.12928 0.00003 0.00000 -0.00003 -0.00004 -3.12931 D5 -1.06554 -0.00006 0.00009 -0.00208 -0.00199 -1.06753 D6 1.13628 -0.00005 0.00003 -0.00169 -0.00167 1.13461 D7 0.00077 -0.00004 -0.00003 -0.00201 -0.00203 -0.00126 D8 -3.12797 0.00001 -0.00002 -0.00093 -0.00095 -3.12892 D9 3.12744 -0.00003 0.00001 0.00026 0.00026 3.12770 D10 -0.00130 0.00002 0.00001 0.00134 0.00135 0.00005 D11 0.00066 -0.00004 -0.00002 -0.00172 -0.00174 -0.00108 D12 -2.05148 0.00004 0.00000 -0.00081 -0.00081 -2.05229 D13 2.01335 0.00000 -0.00003 -0.00143 -0.00147 2.01188 D14 -2.01355 0.00000 -0.00002 -0.00088 -0.00091 -2.01445 D15 2.21750 0.00008 0.00000 0.00003 0.00003 2.21753 D16 -0.00086 0.00003 -0.00003 -0.00059 -0.00063 -0.00149 D17 2.05165 -0.00007 -0.00005 -0.00186 -0.00191 2.04974 D18 -0.00049 0.00001 -0.00003 -0.00095 -0.00098 -0.00147 D19 -2.21885 -0.00004 -0.00006 -0.00157 -0.00164 -2.22049 D20 -0.00075 0.00004 0.00003 0.00194 0.00197 0.00122 D21 3.12960 -0.00001 0.00002 0.00100 0.00102 3.13062 D22 2.01763 0.00008 0.00000 0.00308 0.00308 2.02070 D23 -1.13522 0.00003 0.00000 0.00213 0.00213 -1.13309 D24 -2.06367 0.00008 -0.00007 0.00338 0.00332 -2.06036 D25 1.06667 0.00003 -0.00007 0.00244 0.00236 1.06904 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.003925 0.001800 NO RMS Displacement 0.001470 0.001200 NO Predicted change in Energy=-1.986497D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361477 2.244918 -0.398660 2 6 0 0.614334 1.152057 0.626639 3 6 0 -0.938661 0.926818 0.598165 4 6 0 -0.970185 2.052907 -0.421867 5 1 0 1.065019 2.881543 -0.882645 6 1 0 -1.450801 1.112442 1.557076 7 1 0 -1.807952 2.467252 -0.932720 8 35 0 -1.578826 -0.780441 -0.071587 9 35 0 1.736813 -0.300227 -0.008291 10 1 0 1.017607 1.471926 1.602123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519711 0.000000 3 C 2.102714 1.569502 0.000000 4 C 1.345634 2.102760 1.519715 0.000000 5 H 1.065131 2.339268 3.166777 2.245219 0.000000 6 H 2.896853 2.265407 1.102840 2.243141 3.925724 7 H 2.245234 3.166830 2.339276 1.065132 2.903120 8 Br 3.608953 3.005331 1.942449 2.919075 4.588883 9 Br 2.919195 1.942221 3.005260 3.610557 3.367412 10 H 2.243024 1.102957 2.265404 2.895754 2.857156 6 7 8 9 10 6 H 0.000000 7 H 2.856948 0.000000 8 Br 2.500388 3.367723 0.000000 9 Br 3.821896 4.591173 3.350831 0.000000 10 H 2.494854 3.924269 3.823077 2.500243 0.000000 Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] 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 0.671478 2.093271 -0.371183 2 6 0 0.784664 0.951239 0.625047 3 6 0 -0.784838 0.950479 0.626101 4 6 0 -0.674154 2.093705 -0.369046 5 1 0 1.449614 2.634508 -0.857055 6 1 0 -1.247016 1.184166 1.599773 7 1 0 -1.453503 2.635405 -0.852455 8 35 0 -1.675127 -0.631494 -0.065172 9 35 0 1.675704 -0.630594 -0.064934 10 1 0 1.247836 1.186841 1.597917 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2479898 1.0188881 0.7421569 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6819824251 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Starting material\Cyclobutene_Br_Product_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000141 -0.000023 -0.000103 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.662661165147E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0039 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 -0.000055969 -0.000032351 0.000098904 2 6 0.000053836 0.000070681 0.000009366 3 6 -0.000101545 0.000091297 0.000076482 4 6 0.000093718 -0.000162355 -0.000023547 5 1 -0.000007484 0.000007395 0.000003048 6 1 0.000016589 -0.000042196 -0.000076984 7 1 0.000008806 0.000010737 0.000006477 8 35 0.000014005 0.000086705 0.000023817 9 35 0.000004782 0.000021776 -0.000003381 10 1 -0.000026737 -0.000051688 -0.000114183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162355 RMS 0.000062098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125752 RMS 0.000036913 Search for a local minimum. Step number 3 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.70D-06 DEPred=-1.99D-06 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 9.33D-03 DXNew= 5.0454D-01 2.7976D-02 Trust test= 8.58D-01 RLast= 9.33D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00647 0.01140 0.01826 0.04330 0.04939 Eigenvalues --- 0.05889 0.06279 0.07253 0.08306 0.10037 Eigenvalues --- 0.10453 0.15995 0.15997 0.16378 0.18244 Eigenvalues --- 0.22289 0.27968 0.28227 0.31174 0.33355 Eigenvalues --- 0.34055 0.37846 0.37850 0.52298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.70314248D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87690 0.13612 -0.01302 Iteration 1 RMS(Cart)= 0.00119470 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87184 -0.00009 -0.00001 -0.00025 -0.00026 2.87158 R2 2.54288 -0.00007 -0.00003 -0.00004 -0.00007 2.54281 R3 2.01281 0.00000 0.00000 -0.00002 -0.00001 2.01280 R4 2.96593 0.00004 -0.00026 0.00068 0.00043 2.96635 R5 3.67027 -0.00001 -0.00023 0.00042 0.00019 3.67046 R6 2.08429 -0.00013 0.00002 -0.00036 -0.00034 2.08394 R7 2.87185 -0.00010 0.00001 -0.00028 -0.00028 2.87157 R8 2.08406 -0.00008 0.00002 -0.00025 -0.00023 2.08383 R9 3.67070 -0.00009 -0.00022 0.00000 -0.00022 3.67048 R10 2.01281 -0.00001 0.00000 -0.00002 -0.00002 2.01279 A1 1.64454 0.00001 -0.00005 0.00011 0.00006 1.64460 A2 2.24782 0.00000 0.00002 -0.00001 0.00001 2.24783 A3 2.39075 -0.00001 0.00002 -0.00010 -0.00008 2.39067 A4 1.49706 -0.00001 0.00005 -0.00012 -0.00007 1.49698 A5 1.99690 -0.00001 0.00005 -0.00022 -0.00016 1.99674 A6 2.03641 0.00001 0.00005 -0.00006 -0.00002 2.03640 A7 2.04724 0.00003 0.00010 -0.00017 -0.00007 2.04717 A8 2.00363 0.00000 -0.00018 0.00047 0.00029 2.00392 A9 1.86991 -0.00001 -0.00005 0.00006 0.00001 1.86992 A10 1.49709 -0.00003 0.00003 -0.00015 -0.00012 1.49698 A11 2.00377 0.00003 -0.00013 0.00063 0.00050 2.00427 A12 2.04709 0.00001 0.00006 -0.00024 -0.00018 2.04691 A13 2.03672 0.00003 0.00013 -0.00003 0.00010 2.03682 A14 1.99655 -0.00002 -0.00004 -0.00015 -0.00019 1.99636 A15 1.86993 -0.00002 -0.00003 -0.00007 -0.00010 1.86983 A16 1.64449 0.00003 -0.00003 0.00016 0.00013 1.64462 A17 2.39078 -0.00002 0.00002 -0.00012 -0.00011 2.39067 A18 2.24783 -0.00001 0.00002 -0.00002 0.00000 2.24783 D1 0.00122 -0.00003 -0.00027 -0.00173 -0.00200 -0.00078 D2 2.06300 0.00000 -0.00012 -0.00201 -0.00214 2.06087 D3 -2.01803 -0.00002 -0.00009 -0.00219 -0.00229 -2.02032 D4 -3.12931 -0.00002 0.00001 -0.00104 -0.00104 -3.13035 D5 -1.06753 0.00001 0.00015 -0.00132 -0.00117 -1.06871 D6 1.13461 -0.00001 0.00018 -0.00150 -0.00132 1.13329 D7 -0.00126 0.00003 0.00028 0.00179 0.00207 0.00080 D8 -3.12892 0.00001 0.00014 0.00011 0.00025 -3.12867 D9 3.12770 0.00002 -0.00004 0.00100 0.00097 3.12867 D10 0.00005 -0.00001 -0.00018 -0.00067 -0.00085 -0.00080 D11 -0.00108 0.00003 0.00024 0.00153 0.00177 0.00069 D12 -2.05229 0.00000 0.00010 0.00154 0.00164 -2.05064 D13 2.01188 -0.00001 0.00022 0.00125 0.00147 2.01335 D14 -2.01445 0.00004 0.00013 0.00187 0.00201 -2.01245 D15 2.21753 0.00001 0.00000 0.00188 0.00188 2.21941 D16 -0.00149 0.00000 0.00011 0.00159 0.00170 0.00021 D17 2.04974 0.00003 0.00028 0.00148 0.00177 2.05150 D18 -0.00147 0.00000 0.00015 0.00149 0.00164 0.00017 D19 -2.22049 -0.00001 0.00026 0.00120 0.00146 -2.21903 D20 0.00122 -0.00003 -0.00027 -0.00173 -0.00200 -0.00078 D21 3.13062 -0.00001 -0.00015 -0.00027 -0.00041 3.13020 D22 2.02070 -0.00001 -0.00038 -0.00110 -0.00148 2.01922 D23 -1.13309 0.00002 -0.00026 0.00036 0.00011 -1.13298 D24 -2.06036 -0.00003 -0.00034 -0.00137 -0.00171 -2.06207 D25 1.06904 0.00000 -0.00022 0.00009 -0.00012 1.06891 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.003381 0.001800 NO RMS Displacement 0.001195 0.001200 YES Predicted change in Energy=-3.482911D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361477 2.245469 -0.397749 2 6 0 0.614449 1.151954 0.626622 3 6 0 -0.938832 0.927082 0.598441 4 6 0 -0.969904 2.052006 -0.422671 5 1 0 1.064884 2.882867 -0.880901 6 1 0 -1.451292 1.113588 1.556869 7 1 0 -1.807454 2.465887 -0.934235 8 35 0 -1.579139 -0.780510 -0.069983 9 35 0 1.736323 -0.300156 -0.010080 10 1 0 1.018310 1.471007 1.601923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519574 0.000000 3 C 2.102699 1.569727 0.000000 4 C 1.345595 2.102685 1.519569 0.000000 5 H 1.065126 2.339140 3.166769 2.245143 0.000000 6 H 2.896173 2.265860 1.102717 2.242976 3.924820 7 H 2.245142 3.166751 2.339128 1.065122 2.902936 8 Br 3.609705 3.005246 1.942332 2.918682 4.590073 9 Br 2.919024 1.942322 3.005472 3.609234 3.367610 10 H 2.242747 1.102775 2.265665 2.896470 2.856560 6 7 8 9 10 6 H 0.000000 7 H 2.856775 0.000000 8 Br 2.500120 3.367217 0.000000 9 Br 3.822943 4.589489 3.350614 0.000000 10 H 2.495739 3.925153 3.822478 2.500223 0.000000 Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] 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 0.672970 2.093480 -0.369781 2 6 0 0.784813 0.950848 0.625704 3 6 0 -0.784914 0.951077 0.625624 4 6 0 -0.672624 2.092986 -0.370631 5 1 0 1.451748 2.635145 -0.854133 6 1 0 -1.248096 1.185951 1.598394 7 1 0 -1.451188 2.634464 -0.855527 8 35 0 -1.675329 -0.630960 -0.065008 9 35 0 1.675284 -0.631079 -0.065077 10 1 0 1.247643 1.185471 1.598768 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2482270 1.0189897 0.7422425 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6844568419 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Starting material\Cyclobutene_Br_Product_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 0.000047 0.000192 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. 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) = 0.662659586909E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 1.0039 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 0.000001093 -0.000098845 -0.000074558 2 6 -0.000024505 0.000078782 0.000101306 3 6 0.000032267 -0.000034782 -0.000053717 4 6 0.000003984 0.000055598 0.000076457 5 1 -0.000001416 0.000013633 -0.000001163 6 1 0.000036434 -0.000013486 -0.000020511 7 1 -0.000002574 -0.000000253 -0.000019225 8 35 -0.000012355 0.000006037 0.000010841 9 35 -0.000021417 0.000044528 0.000009621 10 1 -0.000011512 -0.000051213 -0.000029051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101306 RMS 0.000042983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048814 RMS 0.000019827 Search for a local minimum. Step number 4 out of a maximum of 63 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.58D-07 DEPred=-3.48D-07 R= 4.53D-01 Trust test= 4.53D-01 RLast= 7.80D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00913 0.01113 0.01865 0.04317 0.04908 Eigenvalues --- 0.05944 0.06489 0.07652 0.08288 0.10346 Eigenvalues --- 0.10961 0.15942 0.15996 0.16773 0.18274 Eigenvalues --- 0.22272 0.26588 0.28066 0.31187 0.33224 Eigenvalues --- 0.33384 0.37850 0.37899 0.52282 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-6.10889108D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.63409 0.33216 0.02566 0.00808 Iteration 1 RMS(Cart)= 0.00045587 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87158 -0.00001 0.00009 -0.00014 -0.00005 2.87153 R2 2.54281 -0.00002 0.00002 -0.00006 -0.00004 2.54277 R3 2.01280 0.00001 0.00001 0.00001 0.00001 2.01281 R4 2.96635 -0.00004 -0.00020 0.00010 -0.00010 2.96625 R5 3.67046 -0.00005 -0.00012 -0.00010 -0.00022 3.67024 R6 2.08394 -0.00004 0.00013 -0.00026 -0.00013 2.08381 R7 2.87157 0.00000 0.00010 -0.00015 -0.00005 2.87152 R8 2.08383 -0.00004 0.00009 -0.00019 -0.00010 2.08373 R9 3.67048 0.00000 0.00004 -0.00015 -0.00011 3.67036 R10 2.01279 0.00001 0.00001 0.00001 0.00002 2.01281 A1 1.64460 0.00000 -0.00003 0.00003 0.00000 1.64460 A2 2.24783 0.00001 0.00000 0.00004 0.00004 2.24787 A3 2.39067 -0.00001 0.00003 -0.00006 -0.00003 2.39064 A4 1.49698 0.00000 0.00003 -0.00003 0.00000 1.49699 A5 1.99674 -0.00003 0.00007 -0.00024 -0.00017 1.99656 A6 2.03640 0.00003 0.00000 0.00029 0.00030 2.03670 A7 2.04717 0.00000 0.00013 -0.00009 0.00005 2.04721 A8 2.00392 0.00001 -0.00017 0.00017 0.00000 2.00392 A9 1.86992 -0.00001 -0.00004 -0.00008 -0.00013 1.86979 A10 1.49698 0.00001 0.00005 -0.00003 0.00002 1.49699 A11 2.00427 -0.00003 -0.00023 0.00004 -0.00020 2.00407 A12 2.04691 0.00003 0.00016 0.00003 0.00019 2.04710 A13 2.03682 0.00000 -0.00001 0.00008 0.00007 2.03689 A14 1.99636 0.00000 0.00004 -0.00001 0.00002 1.99638 A15 1.86983 -0.00001 0.00001 -0.00008 -0.00007 1.86976 A16 1.64462 -0.00001 -0.00005 0.00003 -0.00002 1.64460 A17 2.39067 0.00000 0.00004 -0.00007 -0.00003 2.39064 A18 2.24783 0.00001 0.00000 0.00004 0.00004 2.24787 D1 -0.00078 0.00003 0.00068 0.00019 0.00087 0.00010 D2 2.06087 0.00003 0.00086 0.00004 0.00090 2.06177 D3 -2.02032 0.00002 0.00086 -0.00003 0.00083 -2.01950 D4 -3.13035 0.00001 0.00038 -0.00014 0.00024 -3.13011 D5 -1.06871 0.00000 0.00055 -0.00029 0.00027 -1.06844 D6 1.13329 -0.00001 0.00056 -0.00036 0.00019 1.13348 D7 0.00080 -0.00003 -0.00070 -0.00020 -0.00090 -0.00010 D8 -3.12867 -0.00001 -0.00007 -0.00009 -0.00016 -3.12883 D9 3.12867 0.00000 -0.00036 0.00018 -0.00018 3.12849 D10 -0.00080 0.00002 0.00027 0.00029 0.00056 -0.00024 D11 0.00069 -0.00003 -0.00060 -0.00017 -0.00077 -0.00009 D12 -2.05064 -0.00003 -0.00057 -0.00025 -0.00083 -2.05147 D13 2.01335 -0.00002 -0.00051 -0.00020 -0.00071 2.01264 D14 -2.01245 0.00000 -0.00072 0.00013 -0.00059 -2.01303 D15 2.21941 0.00000 -0.00069 0.00005 -0.00064 2.21877 D16 0.00021 0.00001 -0.00062 0.00010 -0.00052 -0.00031 D17 2.05150 0.00001 -0.00061 0.00017 -0.00044 2.05106 D18 0.00017 0.00001 -0.00058 0.00009 -0.00050 -0.00033 D19 -2.21903 0.00002 -0.00052 0.00014 -0.00038 -2.21940 D20 -0.00078 0.00003 0.00068 0.00019 0.00087 0.00010 D21 3.13020 0.00002 0.00013 0.00010 0.00023 3.13043 D22 2.01922 0.00000 0.00044 0.00023 0.00067 2.01989 D23 -1.13298 -0.00002 -0.00011 0.00014 0.00002 -1.13296 D24 -2.06207 0.00000 0.00047 0.00018 0.00065 -2.06142 D25 1.06891 -0.00002 -0.00008 0.00008 0.00000 1.06891 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001274 0.001800 YES RMS Displacement 0.000456 0.001200 YES Predicted change in Energy=-1.150210D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5196 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3456 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0651 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5697 -DE/DX = 0.0 ! ! R5 R(2,9) 1.9423 -DE/DX = 0.0 ! ! R6 R(2,10) 1.1028 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5196 -DE/DX = 0.0 ! ! R8 R(3,6) 1.1027 -DE/DX = 0.0 ! ! R9 R(3,8) 1.9423 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0651 -DE/DX = 0.0 ! ! A1 A(2,1,4) 94.2288 -DE/DX = 0.0 ! ! A2 A(2,1,5) 128.7912 -DE/DX = 0.0 ! ! A3 A(4,1,5) 136.9753 -DE/DX = 0.0 ! ! A4 A(1,2,3) 85.7709 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.4045 -DE/DX = 0.0 ! ! A6 A(1,2,10) 116.6771 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2941 -DE/DX = 0.0 ! ! A8 A(3,2,10) 114.8162 -DE/DX = 0.0 ! ! A9 A(9,2,10) 107.1386 -DE/DX = 0.0 ! ! A10 A(2,3,4) 85.7704 -DE/DX = 0.0 ! ! A11 A(2,3,6) 114.8361 -DE/DX = 0.0 ! ! A12 A(2,3,8) 117.2791 -DE/DX = 0.0 ! ! A13 A(4,3,6) 116.7011 -DE/DX = 0.0 ! ! A14 A(4,3,8) 114.3829 -DE/DX = 0.0 ! ! A15 A(6,3,8) 107.1334 -DE/DX = 0.0 ! ! A16 A(1,4,3) 94.2299 -DE/DX = 0.0 ! ! A17 A(1,4,7) 136.9756 -DE/DX = 0.0 ! ! A18 A(3,4,7) 128.7909 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0445 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 118.079 -DE/DX = 0.0 ! ! D3 D(4,1,2,10) -115.7559 -DE/DX = 0.0 ! ! D4 D(5,1,2,3) -179.3559 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -61.2323 -DE/DX = 0.0 ! ! D6 D(5,1,2,10) 64.9328 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.046 -DE/DX = 0.0 ! ! D8 D(2,1,4,7) -179.2594 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.2593 -DE/DX = 0.0 ! ! D10 D(5,1,4,7) -0.0461 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 0.0394 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) -117.4932 -DE/DX = 0.0 ! ! D13 D(1,2,3,8) 115.3563 -DE/DX = 0.0 ! ! D14 D(9,2,3,4) -115.3047 -DE/DX = 0.0 ! ! D15 D(9,2,3,6) 127.1627 -DE/DX = 0.0 ! ! D16 D(9,2,3,8) 0.0122 -DE/DX = 0.0 ! ! D17 D(10,2,3,4) 117.5424 -DE/DX = 0.0 ! ! D18 D(10,2,3,6) 0.0098 -DE/DX = 0.0 ! ! D19 D(10,2,3,8) -127.1408 -DE/DX = 0.0 ! ! D20 D(2,3,4,1) -0.0445 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 179.3474 -DE/DX = 0.0 ! ! D22 D(6,3,4,1) 115.6929 -DE/DX = 0.0 ! ! D23 D(6,3,4,7) -64.9152 -DE/DX = 0.0 ! ! D24 D(8,3,4,1) -118.1477 -DE/DX = 0.0 ! ! D25 D(8,3,4,7) 61.2442 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361477 2.245469 -0.397749 2 6 0 0.614449 1.151954 0.626622 3 6 0 -0.938832 0.927082 0.598441 4 6 0 -0.969904 2.052006 -0.422671 5 1 0 1.064884 2.882867 -0.880901 6 1 0 -1.451292 1.113588 1.556869 7 1 0 -1.807454 2.465887 -0.934235 8 35 0 -1.579139 -0.780510 -0.069983 9 35 0 1.736323 -0.300156 -0.010080 10 1 0 1.018310 1.471007 1.601923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519574 0.000000 3 C 2.102699 1.569727 0.000000 4 C 1.345595 2.102685 1.519569 0.000000 5 H 1.065126 2.339140 3.166769 2.245143 0.000000 6 H 2.896173 2.265860 1.102717 2.242976 3.924820 7 H 2.245142 3.166751 2.339128 1.065122 2.902936 8 Br 3.609705 3.005246 1.942332 2.918682 4.590073 9 Br 2.919024 1.942322 3.005472 3.609234 3.367610 10 H 2.242747 1.102775 2.265665 2.896470 2.856560 6 7 8 9 10 6 H 0.000000 7 H 2.856775 0.000000 8 Br 2.500120 3.367217 0.000000 9 Br 3.822943 4.589489 3.350614 0.000000 10 H 2.495739 3.925153 3.822478 2.500223 0.000000 Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] 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 0.672970 2.093480 -0.369781 2 6 0 0.784813 0.950848 0.625704 3 6 0 -0.784914 0.951077 0.625624 4 6 0 -0.672624 2.092986 -0.370631 5 1 0 1.451748 2.635145 -0.854133 6 1 0 -1.248096 1.185951 1.598394 7 1 0 -1.451188 2.634464 -0.855527 8 35 0 -1.675329 -0.630960 -0.065008 9 35 0 1.675284 -0.631079 -0.065077 10 1 0 1.247643 1.185471 1.598768 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2482270 1.0189897 0.7422425 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.15925 -0.97787 -0.97667 -0.86815 -0.84976 Alpha occ. eigenvalues -- -0.68958 -0.65033 -0.59384 -0.56196 -0.49547 Alpha occ. eigenvalues -- -0.49397 -0.45921 -0.41403 -0.40465 -0.38988 Alpha occ. eigenvalues -- -0.38733 -0.37951 Alpha virt. eigenvalues -- -0.02038 -0.01912 0.02645 0.07638 0.09196 Alpha virt. eigenvalues -- 0.12150 0.17088 0.17555 0.18349 0.20388 Alpha virt. eigenvalues -- 0.20413 4.10959 4.11141 4.11458 4.15895 Alpha virt. eigenvalues -- 4.16324 4.18945 4.19347 4.24169 4.25028 Alpha virt. eigenvalues -- 4.25186 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15925 -0.97787 -0.97667 -0.86815 -0.84976 1 1 C 1S 0.43121 -0.06023 -0.13799 0.37224 -0.31635 2 1PX -0.15127 -0.04222 0.05991 -0.13084 -0.21741 3 1PY -0.10945 0.02721 -0.02948 0.13969 0.05732 4 1PZ 0.09607 -0.01603 0.00273 -0.14371 -0.05831 5 2 C 1S 0.42865 -0.15329 0.08026 -0.34583 -0.37527 6 1PX -0.13687 -0.09557 0.04580 0.08088 -0.17813 7 1PY 0.09865 0.05316 -0.13182 0.07869 -0.10913 8 1PZ -0.07837 0.02865 0.00220 -0.17350 0.01862 9 3 C 1S 0.42868 0.15428 0.07832 -0.34581 0.37531 10 1PX 0.13690 -0.09614 -0.04461 -0.08084 -0.17813 11 1PY 0.09859 -0.05483 -0.13113 0.07872 0.10908 12 1PZ -0.07839 -0.02862 0.00258 -0.17352 -0.01875 13 4 C 1S 0.43123 0.05844 -0.13871 0.37233 0.31628 14 1PX 0.15122 -0.04301 -0.05937 0.13085 -0.21747 15 1PY -0.10931 -0.02757 -0.02920 0.13978 -0.05731 16 1PZ 0.09631 0.01607 0.00247 -0.14353 0.05825 17 5 H 1S 0.10820 -0.03295 -0.04943 0.19772 -0.20285 18 6 H 1S 0.14188 0.07327 0.03657 -0.21283 0.21606 19 7 H 1S 0.10821 0.03231 -0.04983 0.19778 0.20282 20 8 Br 1S 0.06153 0.66897 0.65924 0.19226 -0.20831 21 1PX 0.06740 0.02678 0.04643 -0.07375 0.04502 22 1PY 0.09833 0.08183 0.05708 -0.08814 0.15670 23 1PZ 0.02630 0.03496 0.03509 -0.08110 0.05290 24 1D 0 -0.01481 0.00019 -0.00289 0.00090 -0.00704 25 1D+1 0.00621 0.00155 0.00338 -0.01152 0.00256 26 1D-1 0.00863 0.00525 0.00475 -0.01694 0.01063 27 1D+2 -0.00894 -0.01107 0.00483 0.00003 -0.01867 28 1D-2 0.02582 0.00382 0.00322 -0.01187 0.00814 29 9 Br 1S 0.06150 -0.66062 0.66763 0.19223 0.20824 30 1PX -0.06739 0.02620 -0.04676 0.07375 0.04500 31 1PY 0.09831 -0.08110 0.05810 -0.08812 -0.15664 32 1PZ 0.02631 -0.03453 0.03553 -0.08110 -0.05293 33 1D 0 -0.01481 -0.00022 -0.00288 0.00090 0.00703 34 1D+1 -0.00621 0.00151 -0.00340 0.01152 0.00256 35 1D-1 0.00863 -0.00519 0.00481 -0.01694 -0.01064 36 1D+2 -0.00894 0.01113 0.00469 0.00003 0.01867 37 1D-2 -0.02582 0.00378 -0.00327 0.01187 0.00813 38 10 H 1S 0.14188 -0.07280 0.03749 -0.21285 -0.21604 6 7 8 9 10 O O O O O Eigenvalues -- -0.68958 -0.65033 -0.59384 -0.56196 -0.49547 1 1 C 1S 0.31174 0.09931 -0.01279 0.00294 -0.03164 2 1PX 0.23237 0.22131 -0.24442 -0.33584 0.36815 3 1PY 0.11079 0.28197 0.06785 0.23160 0.10227 4 1PZ -0.10915 -0.11117 0.25255 -0.21443 0.05664 5 2 C 1S -0.25092 0.04781 -0.06445 -0.00243 0.05155 6 1PX -0.13659 0.25602 -0.04265 -0.28654 -0.40892 7 1PY 0.08683 0.00699 0.31334 -0.30517 0.09997 8 1PZ -0.18123 0.31895 0.25758 0.22412 0.02647 9 3 C 1S 0.25091 0.04757 -0.06454 -0.00243 0.05402 10 1PX -0.13692 -0.25596 0.04271 0.28643 0.40938 11 1PY -0.08653 0.00718 0.31345 -0.30507 0.09988 12 1PZ 0.18169 0.31872 0.25750 0.22440 0.01083 13 4 C 1S -0.31161 0.09957 -0.01270 0.00296 -0.03131 14 1PX 0.23226 -0.22158 0.24396 0.33592 -0.36667 15 1PY -0.11032 0.28207 0.06826 0.23170 0.09264 16 1PZ 0.10940 -0.11159 0.25257 -0.21416 0.06134 17 5 H 1S 0.32424 0.27926 -0.18385 -0.02287 0.20988 18 6 H 1S 0.24489 0.28457 0.14222 0.00905 -0.09089 19 7 H 1S -0.32405 0.27966 -0.18352 -0.02286 0.20364 20 8 Br 1S -0.07571 -0.00729 0.11434 -0.01216 0.05255 21 1PX 0.05038 -0.08299 -0.24338 0.19005 0.09369 22 1PY 0.12062 0.03744 -0.27013 -0.10726 -0.28088 23 1PZ 0.12058 0.10864 -0.04238 0.11579 -0.16833 24 1D 0 0.00289 0.00708 0.00984 0.00329 -0.00237 25 1D+1 0.00362 0.00431 -0.00224 0.00841 0.00089 26 1D-1 0.01527 0.01092 0.00139 0.00384 -0.00547 27 1D+2 -0.00404 -0.00920 -0.00020 0.01543 0.00758 28 1D-2 0.00406 -0.00652 -0.01264 0.00407 0.00005 29 9 Br 1S 0.07581 -0.00735 0.11431 -0.01218 0.05384 30 1PX 0.05063 0.08292 0.24332 -0.19010 -0.08952 31 1PY -0.12072 0.03752 -0.27002 -0.10718 -0.28986 32 1PZ -0.12051 0.10880 -0.04235 0.11569 -0.16297 33 1D 0 -0.00288 0.00708 0.00984 0.00329 -0.00211 34 1D+1 0.00362 -0.00431 0.00224 -0.00841 -0.00089 35 1D-1 -0.01525 0.01093 0.00139 0.00383 -0.00527 36 1D+2 0.00403 -0.00920 -0.00020 0.01543 0.00776 37 1D-2 0.00408 0.00652 0.01264 -0.00407 0.00012 38 10 H 1S -0.24452 0.28481 0.14230 0.00900 -0.08142 11 12 13 14 15 O O O O O Eigenvalues -- -0.49397 -0.45921 -0.41403 -0.40465 -0.38988 1 1 C 1S 0.01163 -0.04725 -0.03714 0.02108 0.06386 2 1PX -0.03877 0.01986 0.01130 0.08582 0.01004 3 1PY -0.26899 0.16212 -0.11506 0.03854 -0.11139 4 1PZ 0.15424 -0.22563 -0.27177 0.15396 0.10464 5 2 C 1S 0.07064 -0.04731 0.05665 -0.00450 0.02998 6 1PX -0.02150 0.03891 -0.25684 -0.06731 -0.04064 7 1PY 0.01544 -0.42588 -0.05795 -0.02386 0.05486 8 1PZ -0.44060 -0.04818 0.05023 -0.13075 -0.14402 9 3 C 1S -0.06867 0.04743 0.05676 -0.00450 -0.03004 10 1PX -0.00714 0.03922 0.25688 0.06735 -0.04139 11 1PY -0.01170 0.42607 -0.05768 -0.02391 -0.05367 12 1PZ 0.44117 0.04799 0.05027 -0.13061 0.14459 13 4 C 1S -0.01283 0.04716 -0.03694 0.02103 -0.06365 14 1PX -0.05187 0.01929 -0.01094 -0.08602 0.00983 15 1PY 0.27209 -0.16158 -0.11538 0.03861 0.10733 16 1PZ -0.15259 0.22622 -0.27153 0.15385 -0.10836 17 5 H 1S -0.17705 0.13684 0.04326 0.02454 -0.05283 18 6 H 1S 0.26180 0.11076 -0.02810 -0.13361 0.09950 19 7 H 1S 0.18443 -0.13662 0.04307 0.02460 0.05281 20 8 Br 1S 0.03412 0.06999 0.01650 -0.00454 -0.00204 21 1PX -0.10992 -0.20334 -0.54684 -0.14695 -0.16999 22 1PY -0.24919 -0.31539 0.17910 -0.12044 0.32635 23 1PZ 0.15812 -0.23662 -0.04714 0.62475 -0.54419 24 1D 0 0.00733 -0.00113 0.00274 -0.00110 0.00056 25 1D+1 0.00013 -0.00189 0.00155 0.00311 0.00378 26 1D-1 0.00563 -0.00254 -0.00185 -0.00226 0.00235 27 1D+2 0.00516 0.00209 -0.00230 -0.00065 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0.00080 -0.02176 33 1D 0 0.00377 -0.00224 0.02202 -0.00991 -0.00695 34 1D+1 0.00552 0.01120 -0.01010 -0.01059 -0.01049 35 1D-1 0.01327 -0.00849 0.02443 0.00372 0.00558 36 1D+2 -0.02545 -0.01181 0.00647 0.01373 0.00692 37 1D-2 0.01243 0.01082 0.01262 -0.02225 -0.02110 38 10 H 1S 0.34245 0.16060 0.71052 -0.01143 -0.01920 11 12 13 14 15 11 1PY 0.92387 12 1PZ -0.01910 1.06886 13 4 C 1S 0.33848 -0.30060 1.12845 14 1PX -0.12986 0.12980 -0.07049 1.02777 15 1PY -0.30664 0.43884 0.05230 -0.03548 0.99075 16 1PZ 0.42772 -0.22669 -0.03923 0.02120 0.00166 17 5 H 1S 0.03456 -0.04415 -0.01088 -0.03316 -0.01046 18 6 H 1S 0.16091 0.71027 -0.00281 0.00906 0.02557 19 7 H 1S -0.02890 0.02980 0.60911 -0.55768 0.39220 20 8 Br 1S -0.08620 -0.03987 0.00440 -0.00034 0.00122 21 1PX -0.36863 -0.15183 0.01385 0.00606 0.00274 22 1PY -0.54314 -0.29897 -0.02844 0.02120 0.04108 23 1PZ -0.27679 -0.06970 0.03005 -0.00435 -0.00414 24 1D 0 -0.00224 0.02202 -0.01688 0.00545 0.01456 25 1D+1 -0.01120 0.01010 -0.00449 0.00043 0.00369 26 1D-1 -0.00849 0.02444 -0.00694 0.00199 0.00209 27 1D+2 -0.01181 0.00647 -0.02204 0.01265 0.01403 28 1D-2 -0.01082 -0.01262 0.01447 0.00185 -0.01687 29 9 Br 1S 0.00461 0.00414 0.00361 0.00286 0.00278 30 1PX -0.03442 0.00447 -0.01446 -0.00556 -0.03532 31 1PY 0.00710 -0.00470 0.03130 0.02635 0.08115 32 1PZ -0.00214 0.00017 0.01334 0.00480 0.00723 33 1D 0 0.00514 0.00497 -0.00362 -0.00191 0.00472 34 1D+1 0.00611 -0.00489 0.00218 0.00043 -0.00265 35 1D-1 -0.00126 0.00328 -0.00120 -0.00092 0.00276 36 1D+2 -0.01141 -0.00207 -0.00039 -0.00111 0.00232 37 1D-2 0.00775 0.00455 -0.00774 -0.00534 0.00837 38 10 H 1S 0.02443 -0.00266 0.03007 0.01726 -0.07254 16 17 18 19 20 16 1PZ 1.00157 17 5 H 1S 0.00447 0.82537 18 6 H 1S -0.00330 -0.00755 0.82927 19 7 H 1S -0.34676 0.01812 0.01572 0.82538 20 8 Br 1S 0.01238 0.00032 0.01012 0.00185 1.98918 21 1PX 0.00290 -0.00953 0.00543 0.00566 -0.04424 22 1PY -0.04291 -0.01553 -0.01738 0.01358 -0.07599 23 1PZ 0.04220 -0.00152 -0.03553 -0.00124 -0.03252 24 1D 0 -0.00629 -0.00163 0.00534 -0.00459 -0.00026 25 1D+1 0.00005 0.00009 0.01124 -0.00015 0.00027 26 1D-1 0.00594 -0.00022 0.03378 -0.00453 0.00050 27 1D+2 -0.00630 -0.00077 -0.01797 -0.00965 -0.00019 28 1D-2 0.00270 0.00218 0.00713 0.00171 0.00054 29 9 Br 1S 0.00789 0.00185 0.00413 0.00033 0.00078 30 1PX -0.06573 -0.00567 -0.03066 0.00950 -0.00128 31 1PY 0.11690 0.01359 0.03022 -0.01548 0.00057 32 1PZ 0.02994 -0.00124 0.01385 -0.00150 -0.00073 33 1D 0 0.00033 -0.00459 -0.00026 -0.00163 -0.00651 34 1D+1 -0.00148 0.00015 -0.00335 -0.00009 0.00005 35 1D-1 0.00343 -0.00452 0.00180 -0.00022 0.00005 36 1D+2 0.00222 -0.00965 0.00009 -0.00077 0.01141 37 1D-2 0.00277 -0.00171 -0.00175 -0.00218 0.00022 38 10 H 1S -0.05570 0.01571 -0.00074 -0.00758 0.00413 21 22 23 24 25 21 1PX 1.79482 22 1PY -0.33069 1.42501 23 1PZ -0.14197 -0.23783 1.89433 24 1D 0 -0.00589 -0.01242 -0.00123 0.00108 25 1D+1 0.00785 0.00818 0.00448 -0.00012 0.00069 26 1D-1 0.00826 0.01643 0.00980 -0.00003 0.00089 27 1D+2 -0.00499 -0.01498 -0.00414 0.00039 -0.00008 28 1D-2 0.01617 0.02022 0.00844 -0.00121 0.00080 29 9 Br 1S 0.00128 0.00057 -0.00073 -0.00651 -0.00005 30 1PX -0.01946 -0.00030 0.00215 0.01462 0.00079 31 1PY 0.00032 -0.02499 -0.01781 0.00012 0.00022 32 1PZ -0.00214 -0.01780 -0.01022 -0.00003 0.01230 33 1D 0 -0.01462 0.00012 -0.00003 0.00052 -0.00018 34 1D+1 0.00078 -0.00022 -0.01230 0.00018 -0.00049 35 1D-1 0.00031 0.00168 0.00064 -0.00014 0.00044 36 1D+2 0.02542 -0.00111 -0.00081 -0.00006 0.00032 37 1D-2 0.00199 -0.01205 0.00003 0.00097 -0.00063 38 10 H 1S 0.03064 0.03021 0.01385 -0.00026 0.00336 26 27 28 29 30 26 1D-1 0.00197 27 1D+2 -0.00085 0.00218 28 1D-2 0.00101 -0.00076 0.00246 29 9 Br 1S 0.00005 0.01141 -0.00022 1.98917 30 1PX -0.00031 -0.02542 0.00199 0.04425 1.79476 31 1PY 0.00168 -0.00110 0.01205 -0.07599 0.33074 32 1PZ 0.00064 -0.00080 -0.00003 -0.03253 0.14201 33 1D 0 -0.00014 -0.00006 -0.00097 -0.00026 0.00590 34 1D+1 -0.00044 -0.00032 -0.00063 -0.00027 0.00785 35 1D-1 0.00028 0.00036 0.00042 0.00050 -0.00826 36 1D+2 0.00036 -0.00018 0.00036 -0.00019 0.00499 37 1D-2 -0.00042 -0.00036 -0.00185 -0.00054 0.01617 38 10 H 1S 0.00180 0.00010 0.00176 0.01012 -0.00542 31 32 33 34 35 31 1PY 1.42499 32 1PZ -0.23786 1.89431 33 1D 0 -0.01242 -0.00123 0.00108 34 1D+1 -0.00818 -0.00448 0.00012 0.00069 35 1D-1 0.01643 0.00980 -0.00003 -0.00089 0.00197 36 1D+2 -0.01497 -0.00414 0.00039 0.00008 -0.00086 37 1D-2 -0.02022 -0.00844 0.00121 0.00080 -0.00101 38 10 H 1S -0.01740 -0.03557 0.00536 -0.01125 0.03378 36 37 38 36 1D+2 0.00218 37 1D-2 0.00076 0.00246 38 10 H 1S -0.01796 -0.00713 0.82929 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12845 2 1PX 0.00000 1.02779 3 1PY 0.00000 0.00000 0.99080 4 1PZ 0.00000 0.00000 0.00000 1.00166 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12095 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 9 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.97133 7 1PY 0.00000 0.92385 8 1PZ 0.00000 0.00000 1.06892 9 3 C 1S 0.00000 0.00000 0.00000 1.12099 10 1PX 0.00000 0.00000 0.00000 0.00000 0.97134 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 9 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.92387 12 1PZ 0.00000 1.06886 13 4 C 1S 0.00000 0.00000 1.12845 14 1PX 0.00000 0.00000 0.00000 1.02777 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99075 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 9 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.00157 17 5 H 1S 0.00000 0.82537 18 6 H 1S 0.00000 0.00000 0.82927 19 7 H 1S 0.00000 0.00000 0.00000 0.82538 20 8 Br 1S 0.00000 0.00000 0.00000 0.00000 1.98918 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 9 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PX 1.79482 22 1PY 0.00000 1.42501 23 1PZ 0.00000 0.00000 1.89433 24 1D 0 0.00000 0.00000 0.00000 0.00108 25 1D+1 0.00000 0.00000 0.00000 0.00000 0.00069 26 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 9 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1D-1 0.00197 27 1D+2 0.00000 0.00218 28 1D-2 0.00000 0.00000 0.00246 29 9 Br 1S 0.00000 0.00000 0.00000 1.98917 30 1PX 0.00000 0.00000 0.00000 0.00000 1.79476 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.42499 32 1PZ 0.00000 1.89431 33 1D 0 0.00000 0.00000 0.00108 34 1D+1 0.00000 0.00000 0.00000 0.00069 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00197 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 1D+2 0.00218 37 1D-2 0.00000 0.00246 38 10 H 1S 0.00000 0.00000 0.82929 Gross orbital populations: 1 1 1 C 1S 1.12845 2 1PX 1.02779 3 1PY 0.99080 4 1PZ 1.00166 5 2 C 1S 1.12095 6 1PX 0.97133 7 1PY 0.92385 8 1PZ 1.06892 9 3 C 1S 1.12099 10 1PX 0.97134 11 1PY 0.92387 12 1PZ 1.06886 13 4 C 1S 1.12845 14 1PX 1.02777 15 1PY 0.99075 16 1PZ 1.00157 17 5 H 1S 0.82537 18 6 H 1S 0.82927 19 7 H 1S 0.82538 20 8 Br 1S 1.98918 21 1PX 1.79482 22 1PY 1.42501 23 1PZ 1.89433 24 1D 0 0.00108 25 1D+1 0.00069 26 1D-1 0.00197 27 1D+2 0.00218 28 1D-2 0.00246 29 9 Br 1S 1.98917 30 1PX 1.79476 31 1PY 1.42499 32 1PZ 1.89431 33 1D 0 0.00108 34 1D+1 0.00069 35 1D-1 0.00197 36 1D+2 0.00218 37 1D-2 0.00246 38 10 H 1S 0.82929 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148698 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.085052 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.085053 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148539 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.825366 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829266 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 Br 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 Br 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 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.825379 0.000000 0.000000 0.000000 8 Br 0.000000 7.111730 0.000000 0.000000 9 Br 0.000000 0.000000 7.111625 0.000000 10 H 0.000000 0.000000 0.000000 0.829293 Mulliken charges: 1 1 C -0.148698 2 C -0.085052 3 C -0.085053 4 C -0.148539 5 H 0.174634 6 H 0.170734 7 H 0.174621 8 Br -0.111730 9 Br -0.111625 10 H 0.170707 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025936 2 C 0.085655 3 C 0.085681 4 C 0.026082 8 Br -0.111730 9 Br -0.111625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 2.8934 Z= 0.9121 Tot= 3.0338 N-N= 1.326844568419D+02 E-N=-2.268038920401D+02 KE=-1.692954876987D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159254 -1.088882 2 O -0.977868 -0.582687 3 O -0.976670 -0.582552 4 O -0.868153 -0.797435 5 O -0.849762 -0.776472 6 O -0.689578 -0.660613 7 O -0.650325 -0.593775 8 O -0.593840 -0.489951 9 O -0.561964 -0.452886 10 O -0.495469 -0.392628 11 O -0.493968 -0.418935 12 O -0.459210 -0.347998 13 O -0.414030 -0.278663 14 O -0.404654 -0.248149 15 O -0.389880 -0.229710 16 O -0.387330 -0.315867 17 O -0.379515 -0.207570 18 V -0.020381 -0.196030 19 V -0.019119 -0.159655 20 V 0.026449 -0.208264 21 V 0.076377 -0.188036 22 V 0.091960 -0.191992 23 V 0.121497 -0.170537 24 V 0.170884 -0.239560 25 V 0.175548 -0.225813 26 V 0.183491 -0.191355 27 V 0.203882 -0.188438 28 V 0.204131 -0.220801 29 V 4.109591 4.278600 30 V 4.111413 4.280684 31 V 4.114578 4.282437 32 V 4.158948 4.332387 33 V 4.163235 4.334741 34 V 4.189450 4.363669 35 V 4.193466 4.365681 36 V 4.241690 4.413421 37 V 4.250278 4.415940 38 V 4.251856 4.417352 Total kinetic energy from orbitals=-1.692954876987D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C4H4Br2|KK3015|23-Feb-201 8|0||# opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ul trafine pop=full||Title Card Required||0,1|C,0.3614771131,2.2454694077 ,-0.3977492409|C,0.6144494753,1.1519539365,0.6266215325|C,-0.938831729 5,0.9270819534,0.5984408878|C,-0.9699041746,2.0520064463,-0.4226707432 |H,1.0648839727,2.8828667969,-0.8809012176|H,-1.451291985,1.1135881015 ,1.5568689048|H,-1.8074535042,2.4658872671,-0.9342353182|Br,-1.5791385 382,-0.7805095809,-0.0699834775|Br,1.7363230991,-0.3001563482,-0.01007 96488|H,1.0183102713,1.4710070196,1.6019233211||Version=EM64W-G09RevD. 01|State=1-A|HF=0.066266|RMSD=4.988e-009|RMSF=4.298e-005|Dipole=-0.170 2902,1.1339062,0.3314742|PG=C01 [X(C4H4Br2)]||@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 13:18:15 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Starting material\Cyclobutene_Br_Product_Opt_Freq_Minimise_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3614771131,2.2454694077,-0.3977492409 C,0,0.6144494753,1.1519539365,0.6266215325 C,0,-0.9388317295,0.9270819534,0.5984408878 C,0,-0.9699041746,2.0520064463,-0.4226707432 H,0,1.0648839727,2.8828667969,-0.8809012176 H,0,-1.451291985,1.1135881015,1.5568689048 H,0,-1.8074535042,2.4658872671,-0.9342353182 Br,0,-1.5791385382,-0.7805095809,-0.0699834775 Br,0,1.7363230991,-0.3001563482,-0.0100796488 H,0,1.0183102713,1.4710070196,1.6019233211 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5196 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3456 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0651 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5697 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.9423 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.1028 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5196 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.1027 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.9423 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.0651 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 94.2288 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 128.7912 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 136.9753 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 85.7709 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 114.4045 calculate D2E/DX2 analytically ! ! A6 A(1,2,10) 116.6771 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 117.2941 calculate D2E/DX2 analytically ! ! A8 A(3,2,10) 114.8162 calculate D2E/DX2 analytically ! ! A9 A(9,2,10) 107.1386 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 85.7704 calculate D2E/DX2 analytically ! ! A11 A(2,3,6) 114.8361 calculate D2E/DX2 analytically ! ! A12 A(2,3,8) 117.2791 calculate D2E/DX2 analytically ! ! A13 A(4,3,6) 116.7011 calculate D2E/DX2 analytically ! ! A14 A(4,3,8) 114.3829 calculate D2E/DX2 analytically ! ! A15 A(6,3,8) 107.1334 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 94.2299 calculate D2E/DX2 analytically ! ! A17 A(1,4,7) 136.9756 calculate D2E/DX2 analytically ! ! A18 A(3,4,7) 128.7909 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0445 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 118.079 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,10) -115.7559 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,3) -179.3559 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -61.2323 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,10) 64.9328 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.046 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,7) -179.2594 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.2593 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,7) -0.0461 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 0.0394 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,6) -117.4932 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,8) 115.3563 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,4) -115.3047 calculate D2E/DX2 analytically ! ! D15 D(9,2,3,6) 127.1627 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,8) 0.0122 calculate D2E/DX2 analytically ! ! D17 D(10,2,3,4) 117.5424 calculate D2E/DX2 analytically ! ! D18 D(10,2,3,6) 0.0098 calculate D2E/DX2 analytically ! ! D19 D(10,2,3,8) -127.1408 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,1) -0.0445 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,7) 179.3474 calculate D2E/DX2 analytically ! ! D22 D(6,3,4,1) 115.6929 calculate D2E/DX2 analytically ! ! D23 D(6,3,4,7) -64.9152 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,1) -118.1477 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,7) 61.2442 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 0.361477 2.245469 -0.397749 2 6 0 0.614449 1.151954 0.626622 3 6 0 -0.938832 0.927082 0.598441 4 6 0 -0.969904 2.052006 -0.422671 5 1 0 1.064884 2.882867 -0.880901 6 1 0 -1.451292 1.113588 1.556869 7 1 0 -1.807454 2.465887 -0.934235 8 35 0 -1.579139 -0.780510 -0.069983 9 35 0 1.736323 -0.300156 -0.010080 10 1 0 1.018310 1.471007 1.601923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519574 0.000000 3 C 2.102699 1.569727 0.000000 4 C 1.345595 2.102685 1.519569 0.000000 5 H 1.065126 2.339140 3.166769 2.245143 0.000000 6 H 2.896173 2.265860 1.102717 2.242976 3.924820 7 H 2.245142 3.166751 2.339128 1.065122 2.902936 8 Br 3.609705 3.005246 1.942332 2.918682 4.590073 9 Br 2.919024 1.942322 3.005472 3.609234 3.367610 10 H 2.242747 1.102775 2.265665 2.896470 2.856560 6 7 8 9 10 6 H 0.000000 7 H 2.856775 0.000000 8 Br 2.500120 3.367217 0.000000 9 Br 3.822943 4.589489 3.350614 0.000000 10 H 2.495739 3.925153 3.822478 2.500223 0.000000 Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] 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 0.672970 2.093480 -0.369781 2 6 0 0.784813 0.950848 0.625704 3 6 0 -0.784914 0.951077 0.625624 4 6 0 -0.672624 2.092986 -0.370631 5 1 0 1.451748 2.635145 -0.854133 6 1 0 -1.248096 1.185951 1.598394 7 1 0 -1.451188 2.634464 -0.855527 8 35 0 -1.675329 -0.630960 -0.065008 9 35 0 1.675284 -0.631079 -0.065077 10 1 0 1.247643 1.185471 1.598768 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2482270 1.0189897 0.7422425 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.271729526319 3.956103156481 -0.698784809231 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 1.483081926369 1.796842548496 1.182409800753 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 C3 Shell 3 SP 6 bf 9 - 12 -1.483272896702 1.797274658283 1.182258779515 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 C4 Shell 4 SP 6 bf 13 - 16 -1.271075288495 3.955169574155 -0.700391039008 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 H5 Shell 5 S 6 bf 17 - 17 2.743405898847 4.979701792986 -1.614077490519 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 H6 Shell 6 S 6 bf 18 - 18 -2.358560423443 2.241121942098 3.020527042691 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 19 - 19 -2.742347865194 4.978415527082 -1.616711154109 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 Br8 Shell 8 SPD 6 bf 20 - 28 -3.165913900842 -1.192341239316 -0.122848048147 0.5956680376D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.1715220678D+02 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.6746392364D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.3083330606D+01 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.1534468837D+01 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.7880449767D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom Br9 Shell 9 SPD 6 bf 29 - 37 3.165828758371 -1.192567194109 -0.122978476810 0.5956680376D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.1715220678D+02 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.6746392364D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.3083330606D+01 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.1534468837D+01 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.7880449767D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom H10 Shell 10 S 6 bf 38 - 38 2.357702771324 2.240216283226 3.021233583249 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 40 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 240 primitive gaussians, 40 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6844568419 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= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Starting material\Cyclobutene_Br_Product_Opt_Freq_Minimise_pm6.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=1888663. 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) = 0.662659586917E-01 A.U. after 2 cycles NFock= 1 Conv=0.89D-09 -V/T= 1.0039 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 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=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=2.59D-01 Max=2.77D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=3.85D-02 Max=2.29D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=9.41D-03 Max=5.42D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=1.96D-03 Max=1.21D-02 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=4.28D-04 Max=2.72D-03 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.03D-05 Max=5.53D-04 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=1.76D-05 Max=1.19D-04 NDo= 33 LinEq1: Iter= 7 NonCon= 33 RMS=3.13D-06 Max=2.00D-05 NDo= 33 LinEq1: Iter= 8 NonCon= 31 RMS=4.58D-07 Max=2.92D-06 NDo= 33 LinEq1: Iter= 9 NonCon= 9 RMS=6.30D-08 Max=3.70D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 1 RMS=1.20D-08 Max=4.92D-08 NDo= 33 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.18D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 54.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.15925 -0.97787 -0.97667 -0.86815 -0.84976 Alpha occ. eigenvalues -- -0.68958 -0.65033 -0.59384 -0.56196 -0.49547 Alpha occ. eigenvalues -- -0.49397 -0.45921 -0.41403 -0.40465 -0.38988 Alpha occ. eigenvalues -- -0.38733 -0.37951 Alpha virt. eigenvalues -- -0.02038 -0.01912 0.02645 0.07638 0.09196 Alpha virt. eigenvalues -- 0.12150 0.17088 0.17555 0.18349 0.20388 Alpha virt. eigenvalues -- 0.20413 4.10959 4.11141 4.11458 4.15895 Alpha virt. eigenvalues -- 4.16324 4.18945 4.19347 4.24169 4.25028 Alpha virt. eigenvalues -- 4.25186 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15925 -0.97787 -0.97667 -0.86815 -0.84976 1 1 C 1S 0.43121 -0.06023 -0.13799 0.37224 -0.31635 2 1PX -0.15127 -0.04222 0.05990 -0.13084 -0.21741 3 1PY -0.10945 0.02721 -0.02948 0.13969 0.05732 4 1PZ 0.09607 -0.01603 0.00273 -0.14371 -0.05831 5 2 C 1S 0.42865 -0.15329 0.08026 -0.34583 -0.37527 6 1PX -0.13687 -0.09557 0.04580 0.08088 -0.17813 7 1PY 0.09865 0.05316 -0.13182 0.07869 -0.10913 8 1PZ -0.07837 0.02865 0.00220 -0.17350 0.01862 9 3 C 1S 0.42868 0.15428 0.07832 -0.34581 0.37531 10 1PX 0.13690 -0.09614 -0.04461 -0.08084 -0.17813 11 1PY 0.09859 -0.05483 -0.13113 0.07872 0.10908 12 1PZ -0.07839 -0.02862 0.00258 -0.17352 -0.01875 13 4 C 1S 0.43123 0.05844 -0.13871 0.37233 0.31628 14 1PX 0.15122 -0.04301 -0.05937 0.13085 -0.21747 15 1PY -0.10931 -0.02757 -0.02920 0.13978 -0.05731 16 1PZ 0.09631 0.01607 0.00247 -0.14353 0.05825 17 5 H 1S 0.10820 -0.03295 -0.04943 0.19772 -0.20285 18 6 H 1S 0.14188 0.07327 0.03657 -0.21283 0.21606 19 7 H 1S 0.10821 0.03231 -0.04983 0.19778 0.20282 20 8 Br 1S 0.06153 0.66897 0.65924 0.19226 -0.20831 21 1PX 0.06740 0.02678 0.04643 -0.07375 0.04502 22 1PY 0.09833 0.08183 0.05708 -0.08814 0.15670 23 1PZ 0.02630 0.03496 0.03509 -0.08110 0.05290 24 1D 0 -0.01481 0.00019 -0.00289 0.00090 -0.00704 25 1D+1 0.00621 0.00155 0.00338 -0.01152 0.00256 26 1D-1 0.00863 0.00525 0.00475 -0.01694 0.01063 27 1D+2 -0.00894 -0.01107 0.00483 0.00003 -0.01867 28 1D-2 0.02582 0.00382 0.00322 -0.01187 0.00814 29 9 Br 1S 0.06150 -0.66062 0.66763 0.19223 0.20824 30 1PX -0.06739 0.02620 -0.04676 0.07375 0.04500 31 1PY 0.09831 -0.08110 0.05810 -0.08812 -0.15664 32 1PZ 0.02631 -0.03453 0.03553 -0.08110 -0.05293 33 1D 0 -0.01481 -0.00022 -0.00288 0.00090 0.00703 34 1D+1 -0.00621 0.00151 -0.00340 0.01152 0.00256 35 1D-1 0.00863 -0.00519 0.00481 -0.01694 -0.01064 36 1D+2 -0.00894 0.01113 0.00469 0.00003 0.01867 37 1D-2 -0.02582 0.00378 -0.00327 0.01187 0.00813 38 10 H 1S 0.14188 -0.07280 0.03749 -0.21285 -0.21604 6 7 8 9 10 O O O O O Eigenvalues -- -0.68958 -0.65033 -0.59384 -0.56196 -0.49547 1 1 C 1S 0.31174 0.09931 -0.01279 0.00294 -0.03164 2 1PX 0.23237 0.22131 -0.24442 -0.33584 0.36815 3 1PY 0.11079 0.28197 0.06785 0.23160 0.10227 4 1PZ -0.10915 -0.11117 0.25255 -0.21443 0.05664 5 2 C 1S -0.25092 0.04781 -0.06445 -0.00243 0.05155 6 1PX -0.13659 0.25602 -0.04265 -0.28654 -0.40892 7 1PY 0.08683 0.00699 0.31334 -0.30517 0.09997 8 1PZ -0.18123 0.31895 0.25758 0.22412 0.02647 9 3 C 1S 0.25091 0.04757 -0.06454 -0.00243 0.05402 10 1PX -0.13692 -0.25596 0.04271 0.28643 0.40938 11 1PY -0.08653 0.00718 0.31345 -0.30507 0.09988 12 1PZ 0.18169 0.31872 0.25750 0.22440 0.01083 13 4 C 1S -0.31161 0.09957 -0.01270 0.00296 -0.03131 14 1PX 0.23226 -0.22158 0.24396 0.33592 -0.36667 15 1PY -0.11032 0.28207 0.06826 0.23170 0.09264 16 1PZ 0.10940 -0.11159 0.25257 -0.21416 0.06134 17 5 H 1S 0.32424 0.27926 -0.18385 -0.02287 0.20988 18 6 H 1S 0.24489 0.28457 0.14222 0.00905 -0.09089 19 7 H 1S -0.32405 0.27966 -0.18352 -0.02286 0.20364 20 8 Br 1S -0.07571 -0.00729 0.11434 -0.01216 0.05255 21 1PX 0.05038 -0.08299 -0.24338 0.19005 0.09369 22 1PY 0.12062 0.03744 -0.27013 -0.10726 -0.28088 23 1PZ 0.12058 0.10864 -0.04238 0.11579 -0.16833 24 1D 0 0.00289 0.00708 0.00984 0.00329 -0.00237 25 1D+1 0.00362 0.00431 -0.00224 0.00841 0.00089 26 1D-1 0.01527 0.01092 0.00139 0.00384 -0.00547 27 1D+2 -0.00404 -0.00920 -0.00020 0.01543 0.00758 28 1D-2 0.00406 -0.00652 -0.01264 0.00407 0.00005 29 9 Br 1S 0.07581 -0.00735 0.11431 -0.01218 0.05384 30 1PX 0.05063 0.08292 0.24332 -0.19010 -0.08952 31 1PY -0.12072 0.03752 -0.27002 -0.10718 -0.28986 32 1PZ -0.12051 0.10880 -0.04235 0.11569 -0.16297 33 1D 0 -0.00288 0.00708 0.00984 0.00329 -0.00211 34 1D+1 0.00362 -0.00431 0.00224 -0.00841 -0.00089 35 1D-1 -0.01525 0.01093 0.00139 0.00383 -0.00527 36 1D+2 0.00403 -0.00920 -0.00020 0.01543 0.00776 37 1D-2 0.00408 0.00652 0.01264 -0.00407 0.00012 38 10 H 1S -0.24452 0.28481 0.14230 0.00900 -0.08142 11 12 13 14 15 O O O O O Eigenvalues -- -0.49397 -0.45921 -0.41403 -0.40465 -0.38988 1 1 C 1S 0.01163 -0.04725 -0.03714 0.02108 0.06386 2 1PX -0.03877 0.01986 0.01130 0.08582 0.01004 3 1PY -0.26899 0.16212 -0.11506 0.03854 -0.11139 4 1PZ 0.15424 -0.22563 -0.27177 0.15396 0.10464 5 2 C 1S 0.07064 -0.04731 0.05665 -0.00450 0.02998 6 1PX -0.02150 0.03891 -0.25684 -0.06731 -0.04064 7 1PY 0.01544 -0.42588 -0.05795 -0.02386 0.05486 8 1PZ -0.44060 -0.04818 0.05023 -0.13075 -0.14402 9 3 C 1S -0.06867 0.04743 0.05676 -0.00450 -0.03004 10 1PX -0.00714 0.03922 0.25688 0.06735 -0.04139 11 1PY -0.01170 0.42607 -0.05768 -0.02391 -0.05367 12 1PZ 0.44117 0.04799 0.05027 -0.13061 0.14459 13 4 C 1S -0.01283 0.04716 -0.03694 0.02103 -0.06365 14 1PX -0.05187 0.01929 -0.01094 -0.08602 0.00983 15 1PY 0.27209 -0.16158 -0.11538 0.03861 0.10733 16 1PZ -0.15259 0.22622 -0.27153 0.15385 -0.10836 17 5 H 1S -0.17705 0.13684 0.04326 0.02454 -0.05283 18 6 H 1S 0.26180 0.11076 -0.02810 -0.13361 0.09950 19 7 H 1S 0.18443 -0.13662 0.04307 0.02460 0.05281 20 8 Br 1S 0.03412 0.06999 0.01650 -0.00454 -0.00204 21 1PX -0.10992 -0.20334 -0.54684 -0.14695 -0.16999 22 1PY -0.24919 -0.31539 0.17910 -0.12044 0.32635 23 1PZ 0.15812 -0.23662 -0.04714 0.62475 -0.54419 24 1D 0 0.00733 -0.00113 0.00274 -0.00110 0.00056 25 1D+1 0.00013 -0.00189 0.00155 0.00311 0.00378 26 1D-1 0.00563 -0.00254 -0.00185 -0.00226 0.00235 27 1D+2 0.00516 0.00209 -0.00230 -0.00065 0.00283 28 1D-2 -0.00460 -0.00289 0.00606 0.00086 -0.00389 29 9 Br 1S -0.03225 -0.06996 0.01647 -0.00455 0.00218 30 1PX -0.11317 -0.20377 0.54689 0.14703 -0.17097 31 1PY 0.23920 0.31501 0.17937 -0.12027 -0.32968 32 1PZ -0.16417 0.23640 -0.04682 0.62458 0.54554 33 1D 0 -0.00741 0.00112 0.00274 -0.00110 -0.00057 34 1D+1 0.00010 -0.00190 -0.00155 -0.00311 0.00380 35 1D-1 -0.00582 0.00253 -0.00184 -0.00226 -0.00237 36 1D+2 -0.00490 -0.00207 -0.00230 -0.00065 -0.00286 37 1D-2 -0.00460 -0.00288 -0.00606 -0.00086 -0.00388 38 10 H 1S -0.26486 -0.11083 -0.02815 -0.13371 -0.09851 16 17 18 19 20 O O V V V Eigenvalues -- -0.38733 -0.37951 -0.02038 -0.01912 0.02645 1 1 C 1S -0.02177 0.00477 -0.02453 -0.02604 -0.01181 2 1PX -0.02691 -0.00017 0.00955 0.01842 0.00949 3 1PY 0.41472 -0.02762 -0.26941 -0.05147 0.36950 4 1PZ 0.38250 0.02299 -0.33935 -0.07574 0.40486 5 2 C 1S 0.00723 -0.05380 0.18020 -0.21137 0.14928 6 1PX -0.08557 0.02517 0.12854 -0.20431 0.12801 7 1PY -0.12185 0.04005 -0.29989 0.37851 -0.28009 8 1PZ -0.06381 -0.06568 -0.13493 0.18066 -0.11918 9 3 C 1S 0.00675 0.05379 -0.17776 -0.21317 -0.14933 10 1PX 0.08511 0.02521 0.12641 0.20581 0.12794 11 1PY -0.12256 -0.04016 0.29605 0.38189 0.27988 12 1PZ -0.06232 0.06565 0.13282 0.18202 0.11918 13 4 C 1S -0.02271 -0.00480 0.02453 -0.02571 0.01209 14 1PX 0.02635 -0.00011 0.00933 -0.01818 0.00997 15 1PY 0.41602 0.02818 0.27020 -0.04873 -0.36969 16 1PZ 0.38120 -0.02249 0.34001 -0.07227 -0.40465 17 5 H 1S 0.00224 -0.01931 0.01798 0.00183 0.00688 18 6 H 1S -0.11309 0.06448 -0.01282 -0.02934 0.09328 19 7 H 1S 0.00292 0.01930 -0.01791 0.00161 -0.00695 20 8 Br 1S -0.01369 0.00300 0.04029 0.04974 0.03267 21 1PX -0.10177 0.59638 0.19305 0.21613 0.12053 22 1PY 0.34134 -0.22376 0.31730 0.38696 0.18530 23 1PZ -0.12745 -0.28082 0.11752 0.16806 0.09596 24 1D 0 0.00033 0.00509 0.00558 0.00677 0.00369 25 1D+1 0.00227 0.00351 -0.00394 -0.00609 -0.00445 26 1D-1 0.00241 0.00189 -0.00544 -0.01068 -0.00790 27 1D+2 0.00313 -0.00804 0.00669 0.00764 0.00252 28 1D-2 0.00165 0.00353 -0.01152 -0.01379 -0.00740 29 9 Br 1S -0.01365 -0.00301 -0.04082 0.04930 -0.03269 30 1PX 0.09944 0.59628 0.19536 -0.21407 0.12062 31 1PY 0.33789 0.22413 -0.32143 0.38350 -0.18539 32 1PZ -0.12268 0.28062 -0.11933 0.16679 -0.09601 33 1D 0 0.00033 -0.00509 -0.00566 0.00671 -0.00369 34 1D+1 -0.00223 0.00351 -0.00401 0.00605 -0.00445 35 1D-1 0.00239 -0.00188 0.00556 -0.01062 0.00790 36 1D+2 0.00309 0.00804 -0.00677 0.00756 -0.00252 37 1D-2 -0.00170 0.00353 -0.01166 0.01367 -0.00741 38 10 H 1S -0.11395 -0.06461 0.01309 -0.02918 -0.09319 21 22 23 24 25 V V V V V Eigenvalues -- 0.07638 0.09196 0.12150 0.17088 0.17555 1 1 C 1S -0.10750 -0.22922 0.06664 0.01129 0.35405 2 1PX -0.02115 -0.09964 0.35377 0.02882 -0.21793 3 1PY 0.11480 0.32901 -0.29313 -0.00150 0.03958 4 1PZ -0.10945 -0.27434 0.23135 0.04008 0.01243 5 2 C 1S -0.20133 0.22894 -0.28211 -0.28057 -0.26088 6 1PX 0.58962 0.04063 0.17009 -0.18288 -0.02844 7 1PY 0.21764 0.30570 -0.22377 -0.08847 -0.15357 8 1PZ -0.14941 -0.31749 0.24446 -0.29426 -0.20161 9 3 C 1S 0.20130 0.22906 0.28229 -0.28054 0.26074 10 1PX 0.58950 -0.04031 0.17007 0.18301 -0.02842 11 1PY -0.21784 0.30544 0.22358 -0.08861 0.15352 12 1PZ 0.14976 -0.31757 -0.24447 -0.29416 0.20142 13 4 C 1S 0.10759 -0.22923 -0.06666 0.01161 -0.35408 14 1PX -0.02124 0.09970 0.35389 -0.02833 -0.21787 15 1PY -0.11483 0.32861 0.29322 -0.00134 -0.03993 16 1PZ 0.10965 -0.27466 -0.23115 0.04007 -0.01271 17 5 H 1S -0.01051 -0.04691 -0.10582 -0.01508 -0.17470 18 6 H 1S 0.00968 0.04038 0.02500 0.53849 -0.40208 19 7 H 1S 0.01052 -0.04688 0.10582 -0.01506 0.17484 20 8 Br 1S 0.00648 0.00404 0.00655 -0.00414 0.00835 21 1PX -0.05893 0.00443 -0.01705 -0.00535 0.00291 22 1PY 0.03116 -0.03538 -0.01222 0.01767 0.00069 23 1PZ -0.01163 0.02478 0.01566 0.01715 0.00113 24 1D 0 0.00113 -0.00401 -0.00263 0.00101 -0.00156 25 1D+1 0.00368 -0.00305 -0.00025 -0.00231 0.00126 26 1D-1 -0.00025 -0.00033 -0.00044 -0.00214 -0.00021 27 1D+2 0.00621 -0.00385 0.00009 0.00294 -0.00067 28 1D-2 0.00504 0.00144 0.00305 -0.00007 0.00017 29 9 Br 1S -0.00649 0.00405 -0.00656 -0.00414 -0.00836 30 1PX -0.05893 -0.00447 -0.01702 0.00533 0.00292 31 1PY -0.03118 -0.03537 0.01219 0.01767 -0.00070 32 1PZ 0.01158 0.02479 -0.01570 0.01717 -0.00112 33 1D 0 -0.00113 -0.00401 0.00263 0.00101 0.00156 34 1D+1 0.00368 0.00305 -0.00025 0.00231 0.00126 35 1D-1 0.00026 -0.00033 0.00045 -0.00215 0.00020 36 1D+2 -0.00621 -0.00385 -0.00008 0.00294 0.00067 37 1D-2 0.00504 -0.00144 0.00305 0.00007 0.00017 38 10 H 1S -0.00977 0.04046 -0.02527 0.53848 0.40234 26 27 28 29 30 V V V V V Eigenvalues -- 0.18349 0.20388 0.20413 4.10959 4.11141 1 1 C 1S -0.38156 0.06926 -0.29958 -0.00229 0.00004 2 1PX 0.30573 0.35548 -0.28608 -0.00037 0.00327 3 1PY -0.00349 0.24703 -0.15085 0.00193 0.00180 4 1PZ 0.06354 -0.22055 0.13829 0.00188 0.00061 5 2 C 1S -0.08874 0.10242 -0.01132 0.00951 -0.00170 6 1PX -0.14781 -0.06484 0.02316 -0.00746 0.01418 7 1PY 0.01071 0.05461 0.02005 -0.01156 0.00666 8 1PZ -0.29673 -0.02961 -0.02963 0.00582 0.00750 9 3 C 1S 0.08891 -0.10249 -0.01012 0.00950 -0.00170 10 1PX -0.14801 -0.06517 -0.02235 0.00745 -0.01417 11 1PY -0.01059 -0.05428 0.02065 -0.01156 0.00666 12 1PZ 0.29685 0.02936 -0.03005 0.00582 0.00749 13 4 C 1S 0.38159 -0.07290 -0.29860 -0.00230 0.00004 14 1PX 0.30577 0.35885 0.28175 0.00037 -0.00328 15 1PY 0.00377 -0.24865 -0.14780 0.00194 0.00181 16 1PZ -0.06309 0.22260 0.13573 0.00188 0.00061 17 5 H 1S 0.13645 -0.48388 0.53841 -0.00099 0.00156 18 6 H 1S -0.34666 0.03048 0.01485 0.00162 0.00527 19 7 H 1S -0.13648 0.49041 0.53242 -0.00099 0.00156 20 8 Br 1S 0.00238 -0.00275 -0.00090 0.00107 -0.00433 21 1PX 0.00139 0.00535 0.00135 0.00366 -0.01002 22 1PY 0.00296 0.00200 -0.00297 -0.00060 -0.00032 23 1PZ -0.01490 -0.00212 0.00342 0.00404 0.00176 24 1D 0 0.00055 0.00079 -0.00019 0.06225 -0.30923 25 1D+1 0.00138 -0.00013 -0.00058 -0.67708 -0.18777 26 1D-1 0.00138 -0.00007 -0.00050 0.01332 -0.05081 27 1D+2 0.00045 -0.00006 -0.00019 -0.19213 0.56861 28 1D-2 0.00049 -0.00126 -0.00055 0.01075 0.20646 29 9 Br 1S -0.00238 0.00274 -0.00093 0.00107 -0.00433 30 1PX 0.00139 0.00533 -0.00142 -0.00366 0.01002 31 1PY -0.00297 -0.00203 -0.00294 -0.00060 -0.00032 32 1PZ 0.01489 0.00216 0.00340 0.00404 0.00176 33 1D 0 -0.00055 -0.00080 -0.00018 0.06221 -0.30933 34 1D+1 0.00138 -0.00013 0.00058 0.67725 0.18776 35 1D-1 -0.00138 0.00006 -0.00051 0.01327 -0.05083 36 1D+2 -0.00046 0.00005 -0.00019 -0.19216 0.56872 37 1D-2 0.00049 -0.00125 0.00057 -0.01073 -0.20660 38 10 H 1S 0.34635 -0.03043 0.01515 0.00163 0.00527 31 32 33 34 35 V V V V V Eigenvalues -- 4.11458 4.15895 4.16324 4.18945 4.19347 1 1 C 1S 0.00807 0.00801 -0.00461 -0.00510 0.00264 2 1PX -0.00208 0.00181 -0.00056 -0.00434 0.00229 3 1PY -0.00670 -0.00583 0.00244 0.00424 -0.00157 4 1PZ 0.00066 -0.00181 -0.00426 0.00141 0.00243 5 2 C 1S 0.02648 0.00111 -0.02719 -0.00013 0.01995 6 1PX -0.00454 0.00045 -0.00722 -0.00028 0.01356 7 1PY -0.01154 0.00623 0.00812 -0.00526 -0.00646 8 1PZ 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-0.24395 28 1D-2 -0.67299 -0.00500 0.05420 -0.00926 0.00375 29 9 Br 1S -0.00215 -0.00018 0.00054 0.00013 -0.00068 30 1PX 0.00216 0.00026 0.00047 -0.00025 -0.00014 31 1PY 0.00383 0.00042 -0.00134 -0.00038 0.00126 32 1PZ 0.00034 -0.00121 -0.00034 0.00124 0.00034 33 1D 0 -0.13279 0.44467 -0.43015 -0.46369 0.40084 34 1D+1 0.06536 0.02873 -0.02731 0.03941 -0.00398 35 1D-1 0.02377 0.47424 0.52113 -0.46845 -0.52790 36 1D+2 0.15320 0.27672 -0.19802 -0.25126 0.24373 37 1D-2 0.67312 0.00500 -0.05417 -0.00921 0.00366 38 10 H 1S 0.00490 -0.00694 -0.00885 0.00635 0.00770 36 37 38 V V V Eigenvalues -- 4.24169 4.25028 4.25186 1 1 C 1S -0.00020 -0.00019 -0.00443 2 1PX -0.00139 0.00067 -0.00299 3 1PY -0.00020 0.00056 0.00381 4 1PZ 0.00021 0.00049 0.00002 5 2 C 1S 0.00788 0.00254 -0.01688 6 1PX -0.00410 0.00224 -0.00886 7 1PY -0.00848 -0.00208 0.00703 8 1PZ -0.00298 0.00333 0.00427 9 3 C 1S -0.00789 -0.00254 0.01688 10 1PX -0.00410 0.00224 -0.00886 11 1PY 0.00848 0.00208 -0.00703 12 1PZ 0.00298 -0.00333 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0.00000 1.12845 14 1PX 0.00000 0.00000 0.00000 1.02777 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99075 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 9 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.00157 17 5 H 1S 0.00000 0.82537 18 6 H 1S 0.00000 0.00000 0.82927 19 7 H 1S 0.00000 0.00000 0.00000 0.82538 20 8 Br 1S 0.00000 0.00000 0.00000 0.00000 1.98918 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 25 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 26 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 9 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PX 1.79482 22 1PY 0.00000 1.42501 23 1PZ 0.00000 0.00000 1.89433 24 1D 0 0.00000 0.00000 0.00000 0.00108 25 1D+1 0.00000 0.00000 0.00000 0.00000 0.00069 26 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 27 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 29 9 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1D-1 0.00197 27 1D+2 0.00000 0.00218 28 1D-2 0.00000 0.00000 0.00246 29 9 Br 1S 0.00000 0.00000 0.00000 1.98917 30 1PX 0.00000 0.00000 0.00000 0.00000 1.79476 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.42499 32 1PZ 0.00000 1.89431 33 1D 0 0.00000 0.00000 0.00108 34 1D+1 0.00000 0.00000 0.00000 0.00069 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00197 36 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 37 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 38 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 1D+2 0.00218 37 1D-2 0.00000 0.00246 38 10 H 1S 0.00000 0.00000 0.82929 Gross orbital populations: 1 1 1 C 1S 1.12845 2 1PX 1.02779 3 1PY 0.99080 4 1PZ 1.00166 5 2 C 1S 1.12095 6 1PX 0.97133 7 1PY 0.92385 8 1PZ 1.06892 9 3 C 1S 1.12099 10 1PX 0.97134 11 1PY 0.92387 12 1PZ 1.06886 13 4 C 1S 1.12845 14 1PX 1.02777 15 1PY 0.99075 16 1PZ 1.00157 17 5 H 1S 0.82537 18 6 H 1S 0.82927 19 7 H 1S 0.82538 20 8 Br 1S 1.98918 21 1PX 1.79482 22 1PY 1.42501 23 1PZ 1.89433 24 1D 0 0.00108 25 1D+1 0.00069 26 1D-1 0.00197 27 1D+2 0.00218 28 1D-2 0.00246 29 9 Br 1S 1.98917 30 1PX 1.79476 31 1PY 1.42499 32 1PZ 1.89431 33 1D 0 0.00108 34 1D+1 0.00069 35 1D-1 0.00197 36 1D+2 0.00218 37 1D-2 0.00246 38 10 H 1S 0.82929 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148698 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.085052 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.085053 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148539 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.825366 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829266 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 Br 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 Br 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 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.825379 0.000000 0.000000 0.000000 8 Br 0.000000 7.111730 0.000000 0.000000 9 Br 0.000000 0.000000 7.111625 0.000000 10 H 0.000000 0.000000 0.000000 0.829293 Mulliken charges: 1 1 C -0.148698 2 C -0.085052 3 C -0.085053 4 C -0.148539 5 H 0.174634 6 H 0.170734 7 H 0.174621 8 Br -0.111730 9 Br -0.111625 10 H 0.170707 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025936 2 C 0.085655 3 C 0.085681 4 C 0.026082 8 Br -0.111730 9 Br -0.111625 APT charges: 1 1 C -0.208556 2 C 0.186229 3 C 0.186311 4 C -0.208203 5 H 0.218694 6 H 0.129843 7 H 0.218655 8 Br -0.326495 9 Br -0.326272 10 H 0.129802 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010138 2 C 0.316031 3 C 0.316154 4 C 0.010452 8 Br -0.326495 9 Br -0.326272 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 2.8934 Z= 0.9121 Tot= 3.0338 N-N= 1.326844568419D+02 E-N=-2.268038920287D+02 KE=-1.692954876962D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159254 -1.088882 2 O -0.977868 -0.582687 3 O -0.976670 -0.582552 4 O -0.868153 -0.797435 5 O -0.849762 -0.776472 6 O -0.689578 -0.660613 7 O -0.650325 -0.593775 8 O -0.593840 -0.489951 9 O -0.561964 -0.452886 10 O -0.495469 -0.392628 11 O -0.493968 -0.418935 12 O -0.459210 -0.347998 13 O -0.414030 -0.278663 14 O -0.404654 -0.248149 15 O -0.389880 -0.229710 16 O -0.387330 -0.315867 17 O -0.379515 -0.207570 18 V -0.020381 -0.196030 19 V -0.019119 -0.159655 20 V 0.026449 -0.208264 21 V 0.076377 -0.188036 22 V 0.091960 -0.191992 23 V 0.121497 -0.170537 24 V 0.170884 -0.239560 25 V 0.175548 -0.225813 26 V 0.183491 -0.191355 27 V 0.203882 -0.188438 28 V 0.204131 -0.220801 29 V 4.109591 4.278600 30 V 4.111413 4.280684 31 V 4.114578 4.282437 32 V 4.158948 4.332387 33 V 4.163235 4.334741 34 V 4.189450 4.363669 35 V 4.193466 4.365681 36 V 4.241690 4.413421 37 V 4.250278 4.415940 38 V 4.251856 4.417352 Total kinetic energy from orbitals=-1.692954876962D+01 Exact polarizability: 72.195 0.014 64.123 0.019 4.500 27.925 Approx polarizability: 50.807 0.010 49.273 0.013 5.286 23.041 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 --- -0.0913 -0.0439 -0.0007 1.3487 2.5672 3.2262 Low frequencies --- 87.9201 123.6331 271.2276 Diagonal vibrational polarizability: 6.2871116 7.5393501 2.8223284 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 -- 87.9201 123.6331 271.2276 Red. masses -- 54.5876 3.7706 4.9700 Frc consts -- 0.2486 0.0340 0.2154 IR Inten -- 0.4075 0.0008 3.7442 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.19 0.01 0.19 0.04 0.19 0.00 0.31 0.07 2 6 0.00 0.23 0.06 -0.04 -0.03 0.14 0.00 0.06 -0.21 3 6 0.00 0.23 0.06 -0.04 0.03 -0.14 0.00 0.06 -0.21 4 6 0.00 0.19 0.01 0.19 -0.04 -0.19 0.00 0.31 0.07 5 1 0.00 0.17 -0.02 0.30 0.09 0.43 0.00 0.50 0.27 6 1 -0.12 0.19 0.00 -0.17 0.19 -0.23 0.05 -0.03 -0.15 7 1 0.00 0.17 -0.02 0.30 -0.09 -0.43 0.00 0.50 0.27 8 35 0.57 -0.07 -0.01 -0.02 -0.05 0.04 -0.02 -0.06 0.02 9 35 -0.57 -0.07 -0.01 -0.02 0.05 -0.04 0.02 -0.06 0.02 10 1 0.12 0.19 0.00 -0.17 -0.19 0.23 -0.05 -0.03 -0.15 4 5 6 A A A Frequencies -- 314.0071 356.0624 574.6156 Red. masses -- 4.7106 3.5940 6.1535 Frc consts -- 0.2737 0.2685 1.1971 IR Inten -- 1.1619 7.0441 30.0161 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.17 0.00 0.16 -0.16 -0.16 0.00 0.08 -0.03 2 6 0.28 0.15 -0.04 0.04 -0.03 -0.02 0.05 0.33 0.26 3 6 0.28 -0.15 0.04 0.04 0.03 0.02 -0.05 0.33 0.26 4 6 0.06 -0.17 0.00 0.16 0.16 0.16 0.00 0.08 -0.03 5 1 -0.08 0.40 0.04 0.21 -0.45 -0.40 -0.03 -0.13 -0.33 6 1 0.36 -0.23 0.09 0.02 -0.09 0.03 -0.27 0.31 0.11 7 1 -0.08 -0.40 -0.04 0.21 0.45 0.40 0.03 -0.13 -0.33 8 35 -0.06 -0.03 -0.02 -0.03 -0.07 -0.01 -0.04 -0.07 -0.03 9 35 -0.06 0.03 0.02 -0.03 0.07 0.01 0.04 -0.07 -0.03 10 1 0.36 0.23 -0.09 0.02 0.09 -0.03 0.27 0.31 0.11 7 8 9 A A A Frequencies -- 724.4290 794.7747 870.5662 Red. masses -- 3.3438 5.1895 1.2163 Frc consts -- 1.0339 1.9314 0.5431 IR Inten -- 31.1813 26.7504 77.6906 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 -0.19 -0.18 0.14 0.00 0.07 0.05 2 6 0.05 0.18 0.25 0.23 -0.19 0.08 -0.03 -0.02 -0.02 3 6 0.05 -0.18 -0.25 0.23 0.19 -0.08 0.03 -0.02 -0.02 4 6 -0.05 0.03 0.00 -0.19 0.18 -0.14 0.00 0.07 0.05 5 1 -0.08 -0.30 -0.35 -0.10 -0.24 0.21 0.02 -0.43 -0.49 6 1 -0.17 -0.23 -0.30 0.39 0.22 -0.02 0.12 -0.20 0.07 7 1 -0.08 0.30 0.35 -0.10 0.24 -0.21 -0.02 -0.43 -0.49 8 35 0.00 0.02 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 9 35 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.00 0.00 0.00 10 1 -0.17 0.23 0.30 0.39 -0.22 0.02 -0.12 -0.20 0.07 10 11 12 A A A Frequencies -- 924.4387 953.9749 1000.8386 Red. masses -- 1.5525 3.2020 1.4238 Frc consts -- 0.7817 1.7169 0.8403 IR Inten -- 0.2906 16.8926 0.4573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 -0.10 0.01 -0.08 0.13 -0.01 -0.02 0.09 2 6 -0.01 0.03 0.04 0.26 0.03 -0.10 -0.04 0.08 -0.05 3 6 -0.01 -0.03 -0.04 -0.26 0.03 -0.10 -0.04 -0.08 0.05 4 6 -0.01 0.11 0.10 -0.01 -0.08 0.13 -0.01 0.02 -0.09 5 1 0.06 0.36 0.53 -0.37 0.06 -0.36 0.26 -0.36 0.14 6 1 0.01 -0.26 0.02 -0.30 0.12 -0.16 0.26 -0.36 0.25 7 1 0.06 -0.36 -0.53 0.38 0.06 -0.36 0.26 0.36 -0.14 8 35 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 35 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.01 0.26 -0.02 0.30 0.11 -0.16 0.26 0.36 -0.25 13 14 15 A A A Frequencies -- 1044.8157 1086.2149 1116.4244 Red. masses -- 1.0520 1.4218 1.0437 Frc consts -- 0.6766 0.9884 0.7665 IR Inten -- 6.2829 9.0728 6.6885 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 0.02 -0.04 0.01 0.00 0.00 -0.03 2 6 -0.01 -0.02 -0.02 0.09 0.08 -0.05 0.00 0.03 0.00 3 6 0.01 -0.02 -0.02 -0.09 0.08 -0.05 0.00 0.03 0.00 4 6 0.00 0.02 0.02 -0.02 -0.04 0.01 0.00 0.00 -0.03 5 1 0.29 -0.31 0.13 0.39 -0.29 0.31 0.03 0.03 0.05 6 1 -0.37 0.29 -0.27 0.30 -0.17 0.19 -0.41 -0.57 -0.07 7 1 -0.29 -0.31 0.13 -0.39 -0.29 0.31 -0.03 0.03 0.05 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.37 0.29 -0.27 -0.30 -0.17 0.19 0.41 -0.57 -0.07 16 17 18 A A A Frequencies -- 1134.8794 1163.2236 1212.0919 Red. masses -- 1.4505 1.2806 2.4792 Frc consts -- 1.1007 1.0209 2.1460 IR Inten -- 20.1035 4.6726 22.7068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.03 0.03 -0.01 0.00 0.06 -0.16 0.14 2 6 0.01 0.13 -0.04 -0.07 0.01 0.08 0.00 0.09 -0.10 3 6 0.01 -0.13 0.04 -0.07 -0.01 -0.08 0.00 -0.09 0.10 4 6 -0.02 0.04 0.02 0.03 0.01 0.00 0.06 0.16 -0.14 5 1 0.17 -0.12 0.18 -0.19 0.17 -0.15 -0.47 0.31 -0.25 6 1 0.06 0.63 -0.09 0.57 0.16 0.21 -0.22 -0.04 -0.04 7 1 0.17 0.12 -0.18 -0.19 -0.17 0.15 -0.47 -0.31 0.25 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.06 -0.63 0.09 0.57 -0.16 -0.21 -0.22 0.04 0.04 19 20 21 A A A Frequencies -- 1228.5261 1700.5276 2688.7263 Red. masses -- 8.8472 7.0091 1.0692 Frc consts -- 7.8673 11.9420 4.5540 IR Inten -- 20.3233 0.7250 56.9143 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.25 -0.23 0.52 0.01 -0.01 0.00 0.00 0.00 2 6 0.35 -0.27 0.19 0.01 -0.05 0.03 0.03 0.01 0.05 3 6 -0.35 -0.27 0.19 -0.01 -0.05 0.03 0.03 -0.01 -0.04 4 6 0.07 0.25 -0.23 -0.52 0.01 -0.01 0.00 0.00 0.00 5 1 0.29 -0.02 0.02 0.29 0.28 -0.24 -0.02 -0.01 0.01 6 1 -0.02 -0.05 0.24 -0.06 0.08 0.01 -0.30 0.14 0.62 7 1 -0.29 -0.02 0.02 -0.29 0.28 -0.24 -0.02 0.01 -0.01 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.05 0.24 0.06 0.08 0.01 -0.30 -0.14 -0.63 22 23 24 A A A Frequencies -- 2698.1876 2783.5346 2796.8363 Red. masses -- 1.0695 1.0774 1.1019 Frc consts -- 4.5873 4.9182 5.0783 IR Inten -- 155.0580 164.8615 122.1170 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.05 -0.03 0.03 2 6 -0.02 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.04 0.03 -0.02 0.05 -0.03 0.03 5 1 -0.01 -0.01 0.01 0.52 0.36 -0.32 0.52 0.36 -0.32 6 1 -0.31 0.14 0.62 -0.01 0.00 0.02 -0.01 0.00 0.01 7 1 0.01 -0.01 0.01 0.52 -0.36 0.32 -0.52 0.36 -0.32 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.30 0.14 0.62 -0.01 0.00 -0.02 0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 35 and mass 78.91834 Atom 9 has atomic number 35 and mass 78.91834 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 209.86797 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 802.739771771.108472431.47114 X 1.00000 0.00001 0.00000 Y -0.00001 0.99998 -0.00651 Z -0.00001 0.00651 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10790 0.04890 0.03562 Rotational constants (GHZ): 2.24823 1.01899 0.74224 Zero-point vibrational energy 165386.6 (Joules/Mol) 39.52834 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 126.50 177.88 390.24 451.79 512.29 (Kelvin) 826.74 1042.29 1143.50 1252.55 1330.06 1372.56 1439.98 1503.25 1562.82 1606.28 1632.84 1673.62 1743.93 1767.57 2446.68 3868.47 3882.09 4004.88 4024.02 Zero-point correction= 0.062992 (Hartree/Particle) Thermal correction to Energy= 0.069191 Thermal correction to Enthalpy= 0.070135 Thermal correction to Gibbs Free Energy= 0.030114 Sum of electronic and zero-point Energies= 0.129258 Sum of electronic and thermal Energies= 0.135457 Sum of electronic and thermal Enthalpies= 0.136401 Sum of electronic and thermal Free Energies= 0.096380 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 43.418 20.923 84.232 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.928 Rotational 0.889 2.981 29.626 Vibrational 41.641 14.961 12.678 Vibration 1 0.601 1.958 3.706 Vibration 2 0.610 1.929 3.043 Vibration 3 0.675 1.726 1.588 Vibration 4 0.702 1.647 1.341 Vibration 5 0.732 1.563 1.139 Vibration 6 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.140783D-13 -13.851450 -31.894143 Total V=0 0.132736D+16 15.122990 34.821970 Vib (Bot) 0.177004D-27 -27.752016 -63.901378 Vib (Bot) 1 0.233938D+01 0.369101 0.849887 Vib (Bot) 2 0.165153D+01 0.217885 0.501699 Vib (Bot) 3 0.712097D+00 -0.147461 -0.339541 Vib (Bot) 4 0.600786D+00 -0.221280 -0.509516 Vib (Bot) 5 0.516116D+00 -0.287253 -0.661424 Vib (Bot) 6 0.266618D+00 -0.574110 -1.321937 Vib (V=0) 0.166888D+02 1.222424 2.814736 Vib (V=0) 1 0.289222D+01 0.461231 1.062024 Vib (V=0) 2 0.222555D+01 0.347438 0.800006 Vib (V=0) 3 0.137010D+01 0.136754 0.314887 Vib (V=0) 4 0.128163D+01 0.107762 0.248132 Vib (V=0) 5 0.121859D+01 0.085859 0.197697 Vib (V=0) 6 0.106664D+01 0.028019 0.064517 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.119502D+09 8.077374 18.598842 Rotational 0.665566D+06 5.823191 13.408393 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001093 -0.000098844 -0.000074558 2 6 -0.000024506 0.000078784 0.000101307 3 6 0.000032268 -0.000034783 -0.000053718 4 6 0.000003985 0.000055597 0.000076457 5 1 -0.000001416 0.000013634 -0.000001163 6 1 0.000036434 -0.000013487 -0.000020511 7 1 -0.000002574 -0.000000254 -0.000019225 8 35 -0.000012355 0.000006038 0.000010842 9 35 -0.000021416 0.000044528 0.000009621 10 1 -0.000011512 -0.000051213 -0.000029051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101307 RMS 0.000042983 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048814 RMS 0.000019827 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 --- 0.00511 0.00940 0.01276 0.03521 0.03606 Eigenvalues --- 0.04074 0.04574 0.05464 0.05631 0.06740 Eigenvalues --- 0.07758 0.07952 0.08099 0.17905 0.19806 Eigenvalues --- 0.20394 0.23666 0.23946 0.26054 0.27967 Eigenvalues --- 0.28302 0.29875 0.36533 0.63261 Angle between quadratic step and forces= 46.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035953 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87158 -0.00001 0.00000 -0.00002 -0.00002 2.87156 R2 2.54281 -0.00002 0.00000 -0.00001 -0.00001 2.54279 R3 2.01280 0.00001 0.00000 0.00003 0.00003 2.01283 R4 2.96635 -0.00004 0.00000 -0.00014 -0.00014 2.96621 R5 3.67046 -0.00005 0.00000 -0.00005 -0.00005 3.67040 R6 2.08394 -0.00004 0.00000 -0.00020 -0.00020 2.08374 R7 2.87157 0.00000 0.00000 -0.00001 -0.00001 2.87156 R8 2.08383 -0.00004 0.00000 -0.00009 -0.00009 2.08374 R9 3.67048 0.00000 0.00000 -0.00007 -0.00007 3.67040 R10 2.01279 0.00001 0.00000 0.00004 0.00004 2.01283 A1 1.64460 0.00000 0.00000 -0.00001 -0.00001 1.64459 A2 2.24783 0.00001 0.00000 0.00009 0.00009 2.24792 A3 2.39067 -0.00001 0.00000 -0.00007 -0.00007 2.39060 A4 1.49698 0.00000 0.00000 0.00002 0.00002 1.49700 A5 1.99674 -0.00003 0.00000 -0.00033 -0.00033 1.99640 A6 2.03640 0.00003 0.00000 0.00055 0.00055 2.03695 A7 2.04717 0.00000 0.00000 0.00004 0.00004 2.04721 A8 2.00392 0.00001 0.00000 0.00001 0.00001 2.00393 A9 1.86992 -0.00001 0.00000 -0.00021 -0.00021 1.86971 A10 1.49698 0.00001 0.00000 0.00003 0.00003 1.49700 A11 2.00427 -0.00003 0.00000 -0.00034 -0.00034 2.00393 A12 2.04691 0.00003 0.00000 0.00030 0.00030 2.04721 A13 2.03682 0.00000 0.00000 0.00013 0.00013 2.03695 A14 1.99636 0.00000 0.00000 0.00005 0.00005 1.99640 A15 1.86983 -0.00001 0.00000 -0.00012 -0.00012 1.86971 A16 1.64462 -0.00001 0.00000 -0.00003 -0.00003 1.64459 A17 2.39067 0.00000 0.00000 -0.00008 -0.00008 2.39060 A18 2.24783 0.00001 0.00000 0.00010 0.00010 2.24792 D1 -0.00078 0.00003 0.00000 0.00078 0.00078 0.00000 D2 2.06087 0.00003 0.00000 0.00078 0.00078 2.06164 D3 -2.02032 0.00002 0.00000 0.00067 0.00067 -2.01965 D4 -3.13035 0.00001 0.00000 0.00017 0.00017 -3.13018 D5 -1.06871 0.00000 0.00000 0.00017 0.00017 -1.06853 D6 1.13329 -0.00001 0.00000 0.00007 0.00007 1.13336 D7 0.00080 -0.00003 0.00000 -0.00080 -0.00080 0.00000 D8 -3.12867 -0.00001 0.00000 0.00011 0.00011 -3.12855 D9 3.12867 0.00000 0.00000 -0.00011 -0.00011 3.12855 D10 -0.00080 0.00002 0.00000 0.00080 0.00080 0.00000 D11 0.00069 -0.00003 0.00000 -0.00069 -0.00069 0.00000 D12 -2.05064 -0.00003 0.00000 -0.00079 -0.00079 -2.05143 D13 2.01335 -0.00002 0.00000 -0.00057 -0.00057 2.01277 D14 -2.01245 0.00000 0.00000 -0.00033 -0.00033 -2.01277 D15 2.21941 0.00000 0.00000 -0.00043 -0.00043 2.21898 D16 0.00021 0.00001 0.00000 -0.00021 -0.00021 0.00000 D17 2.05150 0.00001 0.00000 -0.00007 -0.00007 2.05143 D18 0.00017 0.00001 0.00000 -0.00017 -0.00017 0.00000 D19 -2.21903 0.00002 0.00000 0.00005 0.00005 -2.21898 D20 -0.00078 0.00003 0.00000 0.00078 0.00078 0.00000 D21 3.13020 0.00002 0.00000 -0.00003 -0.00003 3.13018 D22 2.01922 0.00000 0.00000 0.00043 0.00043 2.01965 D23 -1.13298 -0.00002 0.00000 -0.00038 -0.00038 -1.13336 D24 -2.06207 0.00000 0.00000 0.00042 0.00042 -2.06164 D25 1.06891 -0.00002 0.00000 -0.00038 -0.00038 1.06853 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001072 0.001800 YES RMS Displacement 0.000360 0.001200 YES Predicted change in Energy=-1.300971D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5196 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3456 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0651 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5697 -DE/DX = 0.0 ! ! R5 R(2,9) 1.9423 -DE/DX = 0.0 ! ! R6 R(2,10) 1.1028 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5196 -DE/DX = 0.0 ! ! R8 R(3,6) 1.1027 -DE/DX = 0.0 ! ! R9 R(3,8) 1.9423 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0651 -DE/DX = 0.0 ! ! A1 A(2,1,4) 94.2288 -DE/DX = 0.0 ! ! A2 A(2,1,5) 128.7912 -DE/DX = 0.0 ! ! A3 A(4,1,5) 136.9753 -DE/DX = 0.0 ! ! A4 A(1,2,3) 85.7709 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.4045 -DE/DX = 0.0 ! ! A6 A(1,2,10) 116.6771 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2941 -DE/DX = 0.0 ! ! A8 A(3,2,10) 114.8162 -DE/DX = 0.0 ! ! A9 A(9,2,10) 107.1386 -DE/DX = 0.0 ! ! A10 A(2,3,4) 85.7704 -DE/DX = 0.0 ! ! A11 A(2,3,6) 114.8361 -DE/DX = 0.0 ! ! A12 A(2,3,8) 117.2791 -DE/DX = 0.0 ! ! A13 A(4,3,6) 116.7011 -DE/DX = 0.0 ! ! A14 A(4,3,8) 114.3829 -DE/DX = 0.0 ! ! A15 A(6,3,8) 107.1334 -DE/DX = 0.0 ! ! A16 A(1,4,3) 94.2299 -DE/DX = 0.0 ! ! A17 A(1,4,7) 136.9756 -DE/DX = 0.0 ! ! A18 A(3,4,7) 128.7909 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0445 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 118.079 -DE/DX = 0.0 ! ! D3 D(4,1,2,10) -115.7559 -DE/DX = 0.0 ! ! D4 D(5,1,2,3) -179.3559 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -61.2323 -DE/DX = 0.0 ! ! D6 D(5,1,2,10) 64.9328 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.046 -DE/DX = 0.0 ! ! D8 D(2,1,4,7) -179.2594 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.2593 -DE/DX = 0.0 ! ! D10 D(5,1,4,7) -0.0461 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 0.0394 -DE/DX = 0.0 ! ! D12 D(1,2,3,6) -117.4932 -DE/DX = 0.0 ! ! D13 D(1,2,3,8) 115.3563 -DE/DX = 0.0 ! ! D14 D(9,2,3,4) -115.3047 -DE/DX = 0.0 ! ! D15 D(9,2,3,6) 127.1627 -DE/DX = 0.0 ! ! D16 D(9,2,3,8) 0.0122 -DE/DX = 0.0 ! ! D17 D(10,2,3,4) 117.5424 -DE/DX = 0.0 ! ! D18 D(10,2,3,6) 0.0098 -DE/DX = 0.0 ! ! D19 D(10,2,3,8) -127.1408 -DE/DX = 0.0 ! ! D20 D(2,3,4,1) -0.0445 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 179.3474 -DE/DX = 0.0 ! ! D22 D(6,3,4,1) 115.6929 -DE/DX = 0.0 ! ! D23 D(6,3,4,7) -64.9152 -DE/DX = 0.0 ! ! D24 D(8,3,4,1) -118.1477 -DE/DX = 0.0 ! ! D25 D(8,3,4,7) 61.2442 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C4H4Br2|KK3015|23-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,0.3614771131,2.2454694077,-0.3977492409|C,0.6 144494753,1.1519539365,0.6266215325|C,-0.9388317295,0.9270819534,0.598 4408878|C,-0.9699041746,2.0520064463,-0.4226707432|H,1.0648839727,2.88 28667969,-0.8809012176|H,-1.451291985,1.1135881015,1.5568689048|H,-1.8 074535042,2.4658872671,-0.9342353182|Br,-1.5791385382,-0.7805095809,-0 .0699834775|Br,1.7363230991,-0.3001563482,-0.0100796488|H,1.0183102713 ,1.4710070196,1.6019233211||Version=EM64W-G09RevD.01|State=1-A|HF=0.06 6266|RMSD=8.866e-010|RMSF=4.298e-005|ZeroPoint=0.0629924|Thermal=0.069 1911|Dipole=-0.1702903,1.1339062,0.3314742|DipoleDeriv=-0.2363852,-0.0 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THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 13:18:19 2018.