Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16024. 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\Cyclobutene_Br_Opt_Freq_Minimise_MO_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 0.44434 1.39671 -0.00083 C 0.86193 0.12982 0.00063 C -2.0962 1.20813 0.00064 C -0.93862 1.87097 0.0002 H 1.17789 2.21744 -0.00272 H -3.06045 1.71847 0.00139 H -1.00028 2.97514 0.00052 Br -2.35242 -0.67066 -0.00018 Br 2.72387 -0.29437 0. H 0.25327 -0.76888 0.00321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3339 estimate D2E/DX2 ! ! R2 R(1,4) 1.462 estimate D2E/DX2 ! ! R3 R(1,5) 1.1008 estimate D2E/DX2 ! ! R4 R(2,9) 1.9097 estimate D2E/DX2 ! ! R5 R(2,10) 1.0854 estimate D2E/DX2 ! ! R6 R(3,4) 1.3339 estimate D2E/DX2 ! ! R7 R(3,6) 1.091 estimate D2E/DX2 ! ! R8 R(3,8) 1.8962 estimate D2E/DX2 ! ! R9 R(4,7) 1.1059 estimate D2E/DX2 ! ! A1 A(2,1,4) 127.1711 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.9669 estimate D2E/DX2 ! ! A3 A(4,1,5) 112.862 estimate D2E/DX2 ! ! A4 A(1,2,9) 121.077 estimate D2E/DX2 ! ! A5 A(1,2,10) 127.6487 estimate D2E/DX2 ! ! A6 A(9,2,10) 111.2742 estimate D2E/DX2 ! ! A7 A(4,3,6) 122.3133 estimate D2E/DX2 ! ! A8 A(4,3,8) 127.5617 estimate D2E/DX2 ! ! A9 A(6,3,8) 110.125 estimate D2E/DX2 ! ! A10 A(1,4,3) 131.2759 estimate D2E/DX2 ! ! A11 A(1,4,7) 112.1241 estimate D2E/DX2 ! ! A12 A(3,4,7) 116.6 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -179.9615 estimate D2E/DX2 ! ! D2 D(4,1,2,10) -0.0256 estimate D2E/DX2 ! ! D3 D(5,1,2,9) 0.0178 estimate D2E/DX2 ! ! D4 D(5,1,2,10) 179.9538 estimate D2E/DX2 ! ! D5 D(2,1,4,3) -0.1189 estimate D2E/DX2 ! ! D6 D(2,1,4,7) 179.889 estimate D2E/DX2 ! ! D7 D(5,1,4,3) 179.9005 estimate D2E/DX2 ! ! D8 D(5,1,4,7) -0.0916 estimate D2E/DX2 ! ! D9 D(6,3,4,1) -179.9974 estimate D2E/DX2 ! ! D10 D(6,3,4,7) -0.0057 estimate D2E/DX2 ! ! D11 D(8,3,4,1) -0.0096 estimate D2E/DX2 ! ! D12 D(8,3,4,7) 179.9822 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444337 1.396714 -0.000833 2 6 0 0.861925 0.129819 0.000627 3 6 0 -2.096199 1.208125 0.000644 4 6 0 -0.938623 1.870966 0.000195 5 1 0 1.177892 2.217435 -0.002724 6 1 0 -3.060452 1.718472 0.001389 7 1 0 -1.000277 2.975137 0.000519 8 35 0 -2.352418 -0.670658 -0.000181 9 35 0 2.723873 -0.294368 0.000004 10 1 0 0.253268 -0.768884 0.003208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333943 0.000000 3 C 2.547526 3.148530 0.000000 4 C 1.462017 2.504709 1.333919 0.000000 5 H 1.100768 2.111395 3.426133 2.144688 0.000000 6 H 3.519528 4.231886 1.090981 2.127302 4.267615 7 H 2.139703 3.400534 2.079273 1.105891 2.306197 8 Br 3.477911 3.312516 1.896174 2.908379 4.561160 9 Br 2.838317 1.909656 5.048820 4.254709 2.949444 10 H 2.174014 1.085420 3.070597 2.896450 3.126190 6 7 8 9 10 6 H 0.000000 7 H 2.413199 0.000000 8 Br 2.491838 3.888458 0.000000 9 Br 6.124536 4.955699 5.090219 0.000000 10 H 4.143390 3.948300 2.607539 2.515763 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 0.444337 1.396714 -0.000833 2 6 0 0.861925 0.129819 0.000627 3 6 0 -2.096199 1.208125 0.000644 4 6 0 -0.938623 1.870966 0.000195 5 1 0 1.177892 2.217435 -0.002724 6 1 0 -3.060452 1.718472 0.001389 7 1 0 -1.000277 2.975137 0.000519 8 35 0 -2.352418 -0.670658 -0.000181 9 35 0 2.723873 -0.294368 0.000004 10 1 0 0.253268 -0.768884 0.003208 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5663317 0.4558041 0.4041506 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.839675116324 2.639407125773 -0.001574045454 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 1.628802255489 0.245322596900 0.001184954700 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 -3.961242127204 2.283025197553 0.001217080044 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 -1.773740604836 3.535613324215 0.000368593011 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 2.225893051320 4.190345153118 -0.005147517571 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 -5.783416293649 3.247441121172 0.002624926013 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 -1.890249939142 5.622194109194 0.000980864278 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 -4.445425596177 -1.267360172535 -0.000341944015 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 5.147374110364 -0.556274393591 0.000007655319 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 0.478607346289 -1.452980035719 0.006062337849 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 125.7020066100 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) = 0.567997799826E-01 A.U. after 17 cycles NFock= 16 Conv=0.84D-08 -V/T= 1.0034 ********************************************************************** 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 -- -1.06693 -1.00487 -0.98011 -0.95176 -0.81987 Alpha occ. eigenvalues -- -0.70974 -0.63679 -0.58367 -0.53894 -0.49519 Alpha occ. eigenvalues -- -0.47848 -0.45968 -0.45023 -0.40542 -0.39958 Alpha occ. eigenvalues -- -0.39333 -0.35498 Alpha virt. eigenvalues -- -0.02391 -0.00957 -0.00290 0.04175 0.13820 Alpha virt. eigenvalues -- 0.16040 0.17588 0.18446 0.18782 0.19461 Alpha virt. eigenvalues -- 0.20991 4.15196 4.15390 4.15592 4.15773 Alpha virt. eigenvalues -- 4.16533 4.16978 4.17128 4.17150 4.17151 Alpha virt. eigenvalues -- 4.18237 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.06693 -1.00487 -0.98011 -0.95176 -0.81987 1 1 C 1S 0.49162 0.23450 -0.12519 -0.27889 -0.24793 2 1PX -0.07727 0.13163 0.06535 -0.09445 0.14075 3 1PY -0.07041 -0.12637 -0.04475 0.11781 -0.33639 4 1PZ 0.00021 0.00009 -0.00002 -0.00009 0.00026 5 2 C 1S 0.36176 0.38160 0.05790 -0.26042 0.39668 6 1PX -0.06825 0.06199 0.08950 0.12287 -0.02951 7 1PY 0.13694 0.06015 -0.06494 -0.12863 -0.13569 8 1PZ -0.00010 -0.00008 0.00003 0.00007 0.00027 9 3 C 1S 0.37646 -0.36858 0.03220 0.30776 0.33802 10 1PX 0.14604 -0.03073 -0.08675 0.05399 -0.12229 11 1PY 0.05565 -0.00902 -0.15688 0.14810 0.00434 12 1PZ -0.00006 0.00004 -0.00002 0.00001 0.00013 13 4 C 1S 0.50704 -0.21255 -0.19030 0.22231 -0.25816 14 1PX 0.00645 0.17686 -0.03324 -0.21773 -0.31337 15 1PY -0.09780 0.02404 -0.01928 0.01436 -0.14259 16 1PZ -0.00002 -0.00006 0.00002 0.00010 0.00025 17 5 H 1S 0.17378 0.10160 -0.04970 -0.10827 -0.19851 18 6 H 1S 0.12580 -0.15748 0.01937 0.14841 0.21644 19 7 H 1S 0.18228 -0.08608 -0.09137 0.10961 -0.18808 20 8 Br 1S 0.14529 -0.39393 0.78221 -0.36566 -0.18130 21 1PX 0.05433 -0.00505 0.00163 -0.00735 0.03387 22 1PY 0.12302 -0.14123 0.07123 0.06942 0.16862 23 1PZ 0.00005 -0.00005 0.00004 0.00001 0.00014 24 1D 0 -0.01802 0.00879 -0.00080 -0.00635 -0.01314 25 1D+1 0.00001 0.00000 0.00000 0.00000 0.00001 26 1D-1 0.00001 -0.00002 0.00000 0.00001 0.00002 27 1D+2 -0.01268 0.02320 -0.00233 -0.01869 -0.01059 28 1D-2 0.01687 -0.00398 -0.00371 0.00218 -0.00221 29 9 Br 1S 0.09961 0.52843 0.50853 0.62012 -0.17588 30 1PX -0.10283 -0.16295 -0.05887 0.05073 -0.18689 31 1PY 0.04131 0.05152 0.00643 -0.03029 0.00645 32 1PZ 0.00002 0.00004 0.00003 0.00000 0.00013 33 1D 0 -0.01377 -0.01356 -0.00157 0.00935 -0.01012 34 1D+1 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00001 36 1D+2 0.01455 0.01633 0.00424 -0.00933 0.02172 37 1D-2 -0.01548 -0.01309 0.00107 0.01096 0.00002 38 10 H 1S 0.13489 0.13163 0.03653 -0.10144 0.25233 6 7 8 9 10 O O O O O Eigenvalues -- -0.70974 -0.63679 -0.58367 -0.53894 -0.49519 1 1 C 1S 0.26640 -0.08294 0.06281 -0.01974 -0.00013 2 1PX 0.29281 0.27065 -0.29220 0.20739 0.00079 3 1PY 0.07836 0.17104 0.27082 0.43485 0.00088 4 1PZ -0.00051 -0.00024 0.00015 -0.00148 0.44401 5 2 C 1S -0.18388 0.13585 0.00498 -0.02976 -0.00024 6 1PX 0.11316 0.22201 -0.17561 0.33983 0.00101 7 1PY 0.38571 -0.13361 -0.38964 -0.27475 0.00069 8 1PZ -0.00083 0.00018 0.00103 -0.00030 0.39246 9 3 C 1S 0.24494 -0.05457 0.04538 0.06972 0.00012 10 1PX -0.34128 -0.27199 -0.40678 0.30038 0.00080 11 1PY -0.07726 0.27624 -0.22242 -0.23176 -0.00090 12 1PZ 0.00009 0.00023 0.00019 -0.00087 0.45360 13 4 C 1S -0.27405 0.04960 -0.04104 -0.01846 0.00003 14 1PX 0.02119 -0.11049 0.43774 -0.08079 0.00017 15 1PY -0.05722 0.52734 0.06142 -0.17873 -0.00014 16 1PZ -0.00016 0.00018 -0.00023 -0.00085 0.47715 17 5 H 1S 0.27383 0.16328 0.03945 0.32289 0.00024 18 6 H 1S 0.28314 0.20472 0.21163 -0.22882 -0.00055 19 7 H 1S -0.15910 0.37512 0.01139 -0.13328 0.00002 20 8 Br 1S -0.10066 0.08951 -0.09522 -0.05548 -0.00014 21 1PX -0.12007 -0.15152 -0.01680 0.17059 0.00031 22 1PY 0.22078 -0.18594 0.26961 0.19801 0.00053 23 1PZ 0.00006 -0.00001 0.00034 -0.00030 0.37125 24 1D 0 -0.00361 0.00440 -0.00846 -0.00086 0.00002 25 1D+1 -0.00002 0.00000 0.00001 0.00000 0.00506 26 1D-1 0.00002 0.00000 0.00002 -0.00002 0.01524 27 1D+2 -0.02362 0.00207 -0.00356 -0.00376 -0.00001 28 1D-2 -0.00939 -0.01716 -0.00955 0.00950 0.00002 29 9 Br 1S 0.02962 -0.10840 0.02344 -0.09985 -0.00014 30 1PX 0.10360 -0.25512 0.02178 -0.35797 -0.00030 31 1PY 0.10510 0.05856 -0.18303 0.05014 0.00084 32 1PZ -0.00027 0.00013 0.00039 -0.00006 0.27773 33 1D 0 0.00251 -0.00733 -0.00016 -0.00579 0.00000 34 1D+1 0.00004 -0.00001 -0.00004 0.00001 -0.01270 35 1D-1 -0.00001 0.00000 0.00000 -0.00001 0.00408 36 1D+2 -0.01672 0.00825 0.00578 0.00471 -0.00002 37 1D-2 -0.01535 -0.00438 0.01393 -0.00129 -0.00003 38 10 H 1S -0.32079 0.05868 0.27774 0.03847 -0.00022 11 12 13 14 15 O O O O O Eigenvalues -- -0.47848 -0.45968 -0.45023 -0.40542 -0.39958 1 1 C 1S -0.11354 -0.04765 0.00002 -0.04228 -0.00008 2 1PX -0.20952 0.31176 0.00037 -0.13110 -0.00033 3 1PY -0.22902 -0.06528 0.00036 0.04947 -0.00049 4 1PZ 0.00048 -0.00035 0.25850 -0.00002 -0.29132 5 2 C 1S 0.05017 0.01652 -0.00004 -0.01804 0.00014 6 1PX 0.31212 -0.28679 0.00016 0.05709 -0.00026 7 1PY 0.19505 0.05055 0.00061 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-0.00004 0.32941 0.45599 14 1PX -0.01201 -0.01115 0.00003 -0.43082 -0.40628 15 1PY 0.01908 0.01472 -0.00015 -0.31812 -0.34553 16 1PZ -0.00003 0.00006 0.01096 0.00019 0.00069 17 5 H 1S 0.02100 -0.02600 0.00006 0.04394 0.04705 18 6 H 1S -0.00657 0.00072 -0.00002 0.58208 -0.69667 19 7 H 1S -0.00811 0.04388 -0.00027 -0.03534 -0.01096 20 8 Br 1S 0.00129 0.00551 -0.00002 0.03686 -0.00964 21 1PX -0.00321 0.04385 -0.00013 0.09167 0.05012 22 1PY -0.00903 0.00258 -0.00007 0.47359 -0.04405 23 1PZ 0.00009 0.00022 0.07189 0.00020 0.00004 24 1D 0 0.00809 0.00542 -0.00001 -0.03611 0.00288 25 1D+1 -0.00002 -0.00003 0.00411 0.00000 0.00002 26 1D-1 0.00000 -0.00001 -0.00454 0.00006 -0.00001 27 1D+2 -0.01253 -0.01143 0.00001 -0.05745 0.01368 28 1D-2 -0.00430 0.00479 -0.00001 0.01228 0.03813 29 9 Br 1S 0.11087 -0.02062 -0.00005 -0.00027 -0.00116 30 1PX -0.81446 0.13851 0.00064 -0.00765 0.00646 31 1PY 0.19604 0.02143 0.00008 0.00113 -0.00310 32 1PZ 0.00036 0.00019 0.17274 -0.00002 0.00001 33 1D 0 -0.00326 0.00293 0.00001 -0.00035 -0.00084 34 1D+1 0.00000 0.00003 -0.03019 0.00000 0.00000 35 1D-1 0.00001 0.00002 0.00932 0.00000 0.00000 36 1D+2 0.00231 -0.02023 0.00000 -0.00009 0.00046 37 1D-2 -0.01320 -0.03371 0.00002 -0.00050 -0.00092 38 10 H 1S -0.42920 -0.64243 0.00170 0.00219 0.00475 11 12 13 14 15 11 1PY 0.89490 12 1PZ -0.00004 1.05738 13 4 C 1S 0.22726 -0.00017 1.10366 14 1PX -0.27822 0.00070 0.01010 0.95980 15 1PY -0.00993 -0.00013 0.06653 -0.01031 1.07405 16 1PZ -0.00023 0.94598 0.00002 0.00003 0.00005 17 5 H 1S 0.01624 0.00017 -0.02151 -0.00847 0.01245 18 6 H 1S 0.35892 0.00054 -0.02148 0.00798 0.01528 19 7 H 1S 0.03959 -0.00001 0.54937 -0.04279 0.80252 20 8 Br 1S -0.11469 -0.00005 0.01271 -0.01438 0.00336 21 1PX -0.13107 -0.00002 -0.03749 0.03576 0.02788 22 1PY -0.83145 -0.00043 0.00053 0.02805 0.06686 23 1PZ -0.00046 0.17593 0.00002 -0.00011 0.00008 24 1D 0 0.00319 0.00002 -0.01419 0.00654 0.01143 25 1D+1 -0.00001 0.00541 0.00000 0.00000 -0.00001 26 1D-1 -0.00002 0.03154 0.00000 0.00001 -0.00001 27 1D+2 0.00600 0.00002 -0.01270 0.01471 0.00879 28 1D-2 -0.00908 -0.00001 0.02682 -0.00873 -0.02083 29 9 Br 1S -0.00007 0.00000 0.00461 0.00716 -0.00465 30 1PX 0.00922 0.00002 -0.06391 -0.09685 0.04996 31 1PY -0.00442 0.00013 0.02699 0.03734 -0.01943 32 1PZ -0.00003 0.06302 0.00000 -0.00002 0.00002 33 1D 0 -0.00013 0.00000 -0.00010 0.00022 -0.00023 34 1D+1 0.00000 0.00585 0.00000 0.00000 0.00000 35 1D-1 0.00000 -0.00125 0.00000 0.00000 0.00000 36 1D+2 -0.00024 0.00001 0.00155 0.00073 -0.00103 37 1D-2 -0.00018 0.00001 -0.00016 0.00024 -0.00064 38 10 H 1S 0.00301 0.00000 -0.01504 -0.01366 0.00466 16 17 18 19 20 16 1PZ 0.98194 17 5 H 1S -0.00006 0.83276 18 6 H 1S -0.00001 -0.01222 0.82173 19 7 H 1S 0.00026 -0.01462 -0.01782 0.83764 20 8 Br 1S 0.00002 0.00063 0.01112 0.01090 1.98689 21 1PX -0.00009 -0.00330 0.02607 0.03418 -0.01692 22 1PY 0.00008 0.00055 -0.05110 0.12632 -0.10190 23 1PZ -0.17045 -0.00005 -0.00004 0.00006 -0.00005 24 1D 0 0.00002 -0.00079 -0.01806 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1D-2 0.00481 0.01177 0.00001 -0.00058 0.00000 29 9 Br 1S 0.00253 -0.00011 0.00000 -0.00010 0.00000 30 1PX -0.02737 0.01430 -0.00002 -0.00028 0.00001 31 1PY 0.00449 -0.00544 -0.00003 0.00017 0.00000 32 1PZ 0.00002 0.00001 -0.01590 0.00000 0.00082 33 1D 0 -0.00055 -0.00032 0.00000 0.00034 0.00000 34 1D+1 0.00000 0.00000 -0.00207 0.00000 -0.00013 35 1D-1 0.00000 0.00000 0.00025 0.00000 0.00004 36 1D+2 0.00061 0.00041 0.00000 -0.00060 0.00000 37 1D-2 0.00075 -0.00073 0.00000 -0.00001 0.00000 38 10 H 1S 0.07078 -0.00557 0.00012 -0.01141 0.00004 26 27 28 29 30 26 1D-1 0.00095 27 1D+2 0.00000 0.00369 28 1D-2 0.00000 -0.00025 0.00187 29 9 Br 1S 0.00000 0.00010 -0.00009 1.98768 30 1PX 0.00000 0.00193 0.00076 0.09713 1.19040 31 1PY 0.00000 -0.00083 0.00009 -0.02310 0.19635 32 1PZ 0.00147 0.00000 0.00000 -0.00003 0.00016 33 1D 0 0.00000 -0.00053 -0.00017 -0.00068 0.01990 34 1D+1 0.00008 0.00000 0.00000 0.00000 0.00001 35 1D-1 -0.00001 0.00000 0.00000 0.00000 -0.00001 36 1D+2 0.00000 0.00096 0.00020 0.00094 -0.03240 37 1D-2 0.00000 0.00013 -0.00025 -0.00038 0.01594 38 10 H 1S 0.00000 0.01983 0.00137 0.01127 0.05493 31 32 33 34 35 31 1PY 1.94849 32 1PZ -0.00009 1.96912 33 1D 0 -0.00494 0.00000 0.00132 34 1D+1 -0.00001 -0.00737 0.00000 0.00090 35 1D-1 0.00000 0.00129 0.00000 -0.00028 0.00009 36 1D+2 0.00605 0.00000 -0.00174 0.00000 0.00000 37 1D-2 -0.00747 -0.00001 0.00097 0.00000 0.00000 38 10 H 1S 0.01751 -0.00006 -0.01792 -0.00008 0.00000 36 37 38 36 1D+2 0.00299 37 1D-2 -0.00051 0.00209 38 10 H 1S 0.03474 0.01209 0.80746 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10429 2 1PX 0.00000 1.00756 3 1PY 0.00000 0.00000 1.03002 4 1PZ 0.00000 0.00000 0.00000 1.00358 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12995 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 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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 0.89490 12 1PZ 0.00000 1.05738 13 4 C 1S 0.00000 0.00000 1.10366 14 1PX 0.00000 0.00000 0.00000 0.95980 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07405 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 0.98194 17 5 H 1S 0.00000 0.83276 18 6 H 1S 0.00000 0.00000 0.82173 19 7 H 1S 0.00000 0.00000 0.00000 0.83764 20 8 Br 1S 0.00000 0.00000 0.00000 0.00000 1.98689 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 1.96785 22 1PY 0.00000 1.15479 23 1PZ 0.00000 0.00000 1.96645 24 1D 0 0.00000 0.00000 0.00000 0.00145 25 1D+1 0.00000 0.00000 0.00000 0.00000 0.00006 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 0.00095 27 1D+2 0.00000 0.00369 28 1D-2 0.00000 0.00000 0.00187 29 9 Br 1S 0.00000 0.00000 0.00000 1.98768 30 1PX 0.00000 0.00000 0.00000 0.00000 1.19040 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 1.94849 32 1PZ 0.00000 1.96912 33 1D 0 0.00000 0.00000 0.00132 34 1D+1 0.00000 0.00000 0.00000 0.00090 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00009 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 0.00299 37 1D-2 0.00000 0.00209 38 10 H 1S 0.00000 0.00000 0.80746 Gross orbital populations: 1 1 1 C 1S 1.10429 2 1PX 1.00756 3 1PY 1.03002 4 1PZ 1.00358 5 2 C 1S 1.12995 6 1PX 0.89573 7 1PY 1.05910 8 1PZ 1.01954 9 3 C 1S 1.12309 10 1PX 1.06876 11 1PY 0.89490 12 1PZ 1.05738 13 4 C 1S 1.10366 14 1PX 0.95980 15 1PY 1.07405 16 1PZ 0.98194 17 5 H 1S 0.83276 18 6 H 1S 0.82173 19 7 H 1S 0.83764 20 8 Br 1S 1.98689 21 1PX 1.96785 22 1PY 1.15479 23 1PZ 1.96645 24 1D 0 0.00145 25 1D+1 0.00006 26 1D-1 0.00095 27 1D+2 0.00369 28 1D-2 0.00187 29 9 Br 1S 1.98768 30 1PX 1.19040 31 1PY 1.94849 32 1PZ 1.96912 33 1D 0 0.00132 34 1D+1 0.00090 35 1D-1 0.00009 36 1D+2 0.00299 37 1D-2 0.00209 38 10 H 1S 0.80746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.145451 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.104317 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.144123 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.119457 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.832759 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821726 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 0.837635 0.000000 0.000000 0.000000 8 Br 0.000000 7.084001 0.000000 0.000000 9 Br 0.000000 0.000000 7.103075 0.000000 10 H 0.000000 0.000000 0.000000 0.807457 Mulliken charges: 1 1 C -0.145451 2 C -0.104317 3 C -0.144123 4 C -0.119457 5 H 0.167241 6 H 0.178274 7 H 0.162365 8 Br -0.084001 9 Br -0.103075 10 H 0.192543 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021790 2 C 0.088226 3 C 0.034152 4 C 0.042908 8 Br -0.084001 9 Br -0.103075 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0434 Y= 2.2323 Z= 0.0016 Tot= 2.4641 N-N= 1.257020066100D+02 E-N=-2.130428952298D+02 KE=-1.678837569877D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.066934 -1.003310 2 O -1.004871 -0.767854 3 O -0.980107 -0.584567 4 O -0.951758 -0.697152 5 O -0.819869 -0.745395 6 O -0.709742 -0.656168 7 O -0.636786 -0.555292 8 O -0.583672 -0.474718 9 O -0.538937 -0.447454 10 O -0.495193 -0.407473 11 O -0.478485 -0.397507 12 O -0.459677 -0.363067 13 O -0.450227 -0.313656 14 O -0.405420 -0.229629 15 O -0.399578 -0.250359 16 O -0.393334 -0.228910 17 O -0.354983 -0.271677 18 V -0.023912 -0.254405 19 V -0.009573 -0.153067 20 V -0.002903 -0.152650 21 V 0.041753 -0.217822 22 V 0.138203 -0.173599 23 V 0.160403 -0.174408 24 V 0.175877 -0.164400 25 V 0.184455 -0.221121 26 V 0.187818 -0.219801 27 V 0.194612 -0.198462 28 V 0.209912 -0.205751 29 V 4.151956 4.340513 30 V 4.153895 4.347275 31 V 4.155920 4.346257 32 V 4.157735 4.348665 33 V 4.165333 4.354404 34 V 4.169776 4.355572 35 V 4.171281 4.354080 36 V 4.171496 4.358720 37 V 4.171511 4.356195 38 V 4.182372 4.368669 Total kinetic energy from orbitals=-1.678837569877D+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 -0.000020278 -0.000073716 0.000001940 2 6 -0.000007061 0.000055075 0.000061186 3 6 -0.000022584 -0.000025218 -0.000007951 4 6 0.000035431 0.000028069 -0.000007839 5 1 0.000018029 0.000016970 -0.000015372 6 1 -0.000011633 0.000012103 0.000002203 7 1 0.000005165 0.000011583 0.000006819 8 35 -0.000000891 -0.000017362 -0.000001653 9 35 -0.000006881 -0.000004865 -0.000016154 10 1 0.000010703 -0.000002639 -0.000023178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073716 RMS 0.000024919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046170 RMS 0.000016501 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01268 0.02146 0.02168 0.02963 0.02963 Eigenvalues --- 0.02963 0.02963 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17787 0.18439 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.33039 0.33597 0.34700 Eigenvalues --- 0.35347 0.36713 0.58584 0.58590 RFO step: Lambda=-1.14142972D-07 EMin= 1.26838668D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049623 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52079 -0.00005 0.00000 -0.00008 -0.00008 2.52071 R2 2.76281 0.00000 0.00000 -0.00001 -0.00001 2.76281 R3 2.08015 0.00002 0.00000 0.00007 0.00007 2.08022 R4 3.60873 -0.00001 0.00000 -0.00003 -0.00003 3.60869 R5 2.05115 0.00000 0.00000 -0.00001 -0.00001 2.05114 R6 2.52074 0.00005 0.00000 0.00008 0.00008 2.52082 R7 2.06165 0.00002 0.00000 0.00005 0.00005 2.06170 R8 3.58325 0.00002 0.00000 0.00009 0.00009 3.58334 R9 2.08983 0.00001 0.00000 0.00003 0.00003 2.08987 A1 2.21955 0.00002 0.00000 0.00008 0.00008 2.21963 A2 2.09382 -0.00001 0.00000 -0.00005 -0.00005 2.09376 A3 1.96981 -0.00001 0.00000 -0.00003 -0.00003 1.96979 A4 2.11319 0.00001 0.00000 0.00004 0.00004 2.11323 A5 2.22789 0.00001 0.00000 0.00005 0.00005 2.22794 A6 1.94210 -0.00001 0.00000 -0.00008 -0.00008 1.94202 A7 2.13477 -0.00001 0.00000 -0.00003 -0.00003 2.13474 A8 2.22637 0.00000 0.00000 0.00000 0.00000 2.22637 A9 1.92204 0.00001 0.00000 0.00003 0.00003 1.92208 A10 2.29120 -0.00001 0.00000 -0.00003 -0.00003 2.29116 A11 1.95693 0.00000 0.00000 -0.00002 -0.00002 1.95691 A12 2.03505 0.00001 0.00000 0.00005 0.00005 2.03511 D1 -3.14092 -0.00003 0.00000 -0.00106 -0.00106 3.14120 D2 -0.00045 0.00001 0.00000 0.00042 0.00042 -0.00003 D3 0.00031 -0.00002 0.00000 -0.00062 -0.00062 -0.00031 D4 3.14079 0.00002 0.00000 0.00085 0.00085 -3.14154 D5 -0.00208 0.00000 0.00000 -0.00045 -0.00045 -0.00253 D6 3.13966 0.00000 0.00000 -0.00047 -0.00047 3.13919 D7 3.13986 -0.00001 0.00000 -0.00086 -0.00086 3.13899 D8 -0.00160 -0.00001 0.00000 -0.00088 -0.00088 -0.00248 D9 -3.14155 0.00000 0.00000 -0.00007 -0.00007 3.14156 D10 -0.00010 0.00000 0.00000 -0.00006 -0.00006 -0.00015 D11 -0.00017 0.00000 0.00000 -0.00009 -0.00009 -0.00026 D12 3.14128 0.00000 0.00000 -0.00007 -0.00007 3.14121 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001539 0.001800 YES RMS Displacement 0.000496 0.001200 YES Predicted change in Energy=-5.707258D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3339 -DE/DX = 0.0 ! ! R2 R(1,4) 1.462 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1008 -DE/DX = 0.0 ! ! R4 R(2,9) 1.9097 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0854 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3339 -DE/DX = 0.0 ! ! R7 R(3,6) 1.091 -DE/DX = 0.0 ! ! R8 R(3,8) 1.8962 -DE/DX = 0.0 ! ! R9 R(4,7) 1.1059 -DE/DX = 0.0 ! ! A1 A(2,1,4) 127.1711 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.9669 -DE/DX = 0.0 ! ! A3 A(4,1,5) 112.862 -DE/DX = 0.0 ! ! A4 A(1,2,9) 121.077 -DE/DX = 0.0 ! ! A5 A(1,2,10) 127.6487 -DE/DX = 0.0 ! ! A6 A(9,2,10) 111.2742 -DE/DX = 0.0 ! ! A7 A(4,3,6) 122.3133 -DE/DX = 0.0 ! ! A8 A(4,3,8) 127.5617 -DE/DX = 0.0 ! ! A9 A(6,3,8) 110.125 -DE/DX = 0.0 ! ! A10 A(1,4,3) 131.2759 -DE/DX = 0.0 ! ! A11 A(1,4,7) 112.1241 -DE/DX = 0.0 ! ! A12 A(3,4,7) 116.6 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) 180.0385 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -0.0256 -DE/DX = 0.0 ! ! D3 D(5,1,2,9) 0.0178 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -180.0462 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.1189 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) 179.889 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 179.9005 -DE/DX = 0.0 ! ! D8 D(5,1,4,7) -0.0916 -DE/DX = 0.0 ! ! D9 D(6,3,4,1) 180.0026 -DE/DX = 0.0 ! ! D10 D(6,3,4,7) -0.0057 -DE/DX = 0.0 ! ! D11 D(8,3,4,1) -0.0096 -DE/DX = 0.0 ! ! D12 D(8,3,4,7) 179.9822 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444337 1.396714 -0.000833 2 6 0 0.861925 0.129819 0.000627 3 6 0 -2.096199 1.208125 0.000644 4 6 0 -0.938623 1.870966 0.000195 5 1 0 1.177892 2.217435 -0.002724 6 1 0 -3.060452 1.718472 0.001389 7 1 0 -1.000277 2.975137 0.000519 8 35 0 -2.352418 -0.670658 -0.000181 9 35 0 2.723873 -0.294368 0.000004 10 1 0 0.253268 -0.768884 0.003208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333943 0.000000 3 C 2.547526 3.148530 0.000000 4 C 1.462017 2.504709 1.333919 0.000000 5 H 1.100768 2.111395 3.426133 2.144688 0.000000 6 H 3.519528 4.231886 1.090981 2.127302 4.267615 7 H 2.139703 3.400534 2.079273 1.105891 2.306197 8 Br 3.477911 3.312516 1.896174 2.908379 4.561160 9 Br 2.838317 1.909656 5.048820 4.254709 2.949444 10 H 2.174014 1.085420 3.070597 2.896450 3.126190 6 7 8 9 10 6 H 0.000000 7 H 2.413199 0.000000 8 Br 2.491838 3.888458 0.000000 9 Br 6.124536 4.955699 5.090219 0.000000 10 H 4.143390 3.948300 2.607539 2.515763 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 0.444337 1.396714 -0.000833 2 6 0 0.861925 0.129819 0.000627 3 6 0 -2.096199 1.208125 0.000644 4 6 0 -0.938623 1.870966 0.000195 5 1 0 1.177892 2.217435 -0.002724 6 1 0 -3.060452 1.718472 0.001389 7 1 0 -1.000277 2.975137 0.000519 8 35 0 -2.352418 -0.670658 -0.000181 9 35 0 2.723873 -0.294368 0.000004 10 1 0 0.253268 -0.768884 0.003208 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5663317 0.4558041 0.4041506 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,0.444337,1.396714,-0.0008 33|C,0.861925,0.129819,0.000627|C,-2.096199,1.208125,0.000644|C,-0.938 623,1.870966,0.000195|H,1.177892,2.217435,-0.002724|H,-3.060452,1.7184 72,0.001389|H,-1.000277,2.975137,0.000519|Br,-2.352418,-0.670658,-0.00 0181|Br,2.723873,-0.294368,0.000004|H,0.253268,-0.768884,0.003208||Ver sion=EM64W-G09RevD.01|State=1-A|HF=0.0567998|RMSD=8.435e-009|RMSF=2.49 2e-005|Dipole=-0.4105246,0.8782443,0.0006466|PG=C01 [X(C4H4Br2)]||@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 13:50:57 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\Cyclobutene_Br_Opt_Freq_Minimise_MO_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.444337,1.396714,-0.000833 C,0,0.861925,0.129819,0.000627 C,0,-2.096199,1.208125,0.000644 C,0,-0.938623,1.870966,0.000195 H,0,1.177892,2.217435,-0.002724 H,0,-3.060452,1.718472,0.001389 H,0,-1.000277,2.975137,0.000519 Br,0,-2.352418,-0.670658,-0.000181 Br,0,2.723873,-0.294368,0.000004 H,0,0.253268,-0.768884,0.003208 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3339 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.462 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1008 calculate D2E/DX2 analytically ! ! R4 R(2,9) 1.9097 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0854 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3339 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.091 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.8962 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.1059 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 127.1711 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.9669 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 112.862 calculate D2E/DX2 analytically ! ! A4 A(1,2,9) 121.077 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 127.6487 calculate D2E/DX2 analytically ! ! A6 A(9,2,10) 111.2742 calculate D2E/DX2 analytically ! ! A7 A(4,3,6) 122.3133 calculate D2E/DX2 analytically ! ! A8 A(4,3,8) 127.5617 calculate D2E/DX2 analytically ! ! A9 A(6,3,8) 110.125 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 131.2759 calculate D2E/DX2 analytically ! ! A11 A(1,4,7) 112.1241 calculate D2E/DX2 analytically ! ! A12 A(3,4,7) 116.6 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -179.9615 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -0.0256 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,9) 0.0178 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) 179.9538 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.1189 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) 179.889 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 179.9005 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,7) -0.0916 calculate D2E/DX2 analytically ! ! D9 D(6,3,4,1) -179.9974 calculate D2E/DX2 analytically ! ! D10 D(6,3,4,7) -0.0057 calculate D2E/DX2 analytically ! ! D11 D(8,3,4,1) -0.0096 calculate D2E/DX2 analytically ! ! D12 D(8,3,4,7) 179.9822 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 0.444337 1.396714 -0.000833 2 6 0 0.861925 0.129819 0.000627 3 6 0 -2.096199 1.208125 0.000644 4 6 0 -0.938623 1.870966 0.000195 5 1 0 1.177892 2.217435 -0.002724 6 1 0 -3.060452 1.718472 0.001389 7 1 0 -1.000277 2.975137 0.000519 8 35 0 -2.352418 -0.670658 -0.000181 9 35 0 2.723873 -0.294368 0.000004 10 1 0 0.253268 -0.768884 0.003208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333943 0.000000 3 C 2.547526 3.148530 0.000000 4 C 1.462017 2.504709 1.333919 0.000000 5 H 1.100768 2.111395 3.426133 2.144688 0.000000 6 H 3.519528 4.231886 1.090981 2.127302 4.267615 7 H 2.139703 3.400534 2.079273 1.105891 2.306197 8 Br 3.477911 3.312516 1.896174 2.908379 4.561160 9 Br 2.838317 1.909656 5.048820 4.254709 2.949444 10 H 2.174014 1.085420 3.070597 2.896450 3.126190 6 7 8 9 10 6 H 0.000000 7 H 2.413199 0.000000 8 Br 2.491838 3.888458 0.000000 9 Br 6.124536 4.955699 5.090219 0.000000 10 H 4.143390 3.948300 2.607539 2.515763 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 0.444337 1.396714 -0.000833 2 6 0 0.861925 0.129819 0.000627 3 6 0 -2.096199 1.208125 0.000644 4 6 0 -0.938623 1.870966 0.000195 5 1 0 1.177892 2.217435 -0.002724 6 1 0 -3.060452 1.718472 0.001389 7 1 0 -1.000277 2.975137 0.000519 8 35 0 -2.352418 -0.670658 -0.000181 9 35 0 2.723873 -0.294368 0.000004 10 1 0 0.253268 -0.768884 0.003208 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5663317 0.4558041 0.4041506 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.839675116324 2.639407125773 -0.001574045454 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 1.628802255489 0.245322596900 0.001184954700 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 -3.961242127204 2.283025197553 0.001217080044 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 -1.773740604836 3.535613324215 0.000368593011 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 2.225893051320 4.190345153118 -0.005147517571 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 -5.783416293649 3.247441121172 0.002624926013 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 -1.890249939142 5.622194109194 0.000980864278 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 -4.445425596177 -1.267360172535 -0.000341944015 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 5.147374110364 -0.556274393591 0.000007655319 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 0.478607346289 -1.452980035719 0.006062337849 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 125.7020066100 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\Cyclobutene_Br_Opt_Freq_Minimise_MO_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) = 0.567997799831E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0034 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=3.11D-01 Max=4.14D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.95D-02 Max=3.44D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=1.45D-02 Max=9.08D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=4.02D-03 Max=2.62D-02 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=8.20D-04 Max=4.03D-03 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=1.38D-04 Max=6.42D-04 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=2.29D-05 Max=1.03D-04 NDo= 33 LinEq1: Iter= 7 NonCon= 29 RMS=3.54D-06 Max=2.04D-05 NDo= 33 LinEq1: Iter= 8 NonCon= 16 RMS=5.57D-07 Max=3.40D-06 NDo= 33 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-07 Max=7.46D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 2 RMS=2.64D-08 Max=1.30D-07 NDo= 33 LinEq1: Iter= 11 NonCon= 0 RMS=4.34D-09 Max=2.11D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 62.24 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 -- -1.06693 -1.00487 -0.98011 -0.95176 -0.81987 Alpha occ. eigenvalues -- -0.70974 -0.63679 -0.58367 -0.53894 -0.49519 Alpha occ. eigenvalues -- -0.47848 -0.45968 -0.45023 -0.40542 -0.39958 Alpha occ. eigenvalues -- -0.39333 -0.35498 Alpha virt. eigenvalues -- -0.02391 -0.00957 -0.00290 0.04175 0.13820 Alpha virt. eigenvalues -- 0.16040 0.17588 0.18446 0.18782 0.19461 Alpha virt. eigenvalues -- 0.20991 4.15196 4.15390 4.15592 4.15773 Alpha virt. eigenvalues -- 4.16533 4.16978 4.17128 4.17150 4.17151 Alpha virt. eigenvalues -- 4.18237 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.06693 -1.00487 -0.98011 -0.95176 -0.81987 1 1 C 1S 0.49162 0.23450 -0.12519 -0.27889 -0.24793 2 1PX -0.07727 0.13163 0.06535 -0.09445 0.14075 3 1PY -0.07041 -0.12637 -0.04475 0.11781 -0.33639 4 1PZ 0.00021 0.00009 -0.00002 -0.00009 0.00026 5 2 C 1S 0.36176 0.38160 0.05790 -0.26042 0.39668 6 1PX -0.06825 0.06199 0.08950 0.12287 -0.02951 7 1PY 0.13694 0.06015 -0.06494 -0.12863 -0.13569 8 1PZ -0.00010 -0.00008 0.00003 0.00007 0.00027 9 3 C 1S 0.37646 -0.36858 0.03220 0.30776 0.33802 10 1PX 0.14604 -0.03073 -0.08675 0.05399 -0.12229 11 1PY 0.05565 -0.00902 -0.15688 0.14810 0.00434 12 1PZ -0.00006 0.00004 -0.00002 0.00001 0.00013 13 4 C 1S 0.50704 -0.21255 -0.19030 0.22231 -0.25816 14 1PX 0.00645 0.17686 -0.03324 -0.21773 -0.31337 15 1PY -0.09780 0.02404 -0.01928 0.01436 -0.14259 16 1PZ -0.00002 -0.00006 0.00002 0.00010 0.00025 17 5 H 1S 0.17378 0.10160 -0.04970 -0.10827 -0.19851 18 6 H 1S 0.12580 -0.15748 0.01937 0.14841 0.21644 19 7 H 1S 0.18228 -0.08608 -0.09137 0.10961 -0.18808 20 8 Br 1S 0.14529 -0.39393 0.78221 -0.36566 -0.18130 21 1PX 0.05433 -0.00505 0.00163 -0.00735 0.03387 22 1PY 0.12302 -0.14123 0.07123 0.06942 0.16862 23 1PZ 0.00005 -0.00005 0.00004 0.00001 0.00014 24 1D 0 -0.01802 0.00879 -0.00080 -0.00635 -0.01314 25 1D+1 0.00001 0.00000 0.00000 0.00000 0.00001 26 1D-1 0.00001 -0.00002 0.00000 0.00001 0.00002 27 1D+2 -0.01268 0.02320 -0.00233 -0.01869 -0.01059 28 1D-2 0.01687 -0.00398 -0.00371 0.00218 -0.00221 29 9 Br 1S 0.09961 0.52843 0.50853 0.62012 -0.17588 30 1PX -0.10283 -0.16295 -0.05887 0.05073 -0.18689 31 1PY 0.04131 0.05152 0.00643 -0.03029 0.00645 32 1PZ 0.00002 0.00004 0.00003 0.00000 0.00013 33 1D 0 -0.01377 -0.01356 -0.00157 0.00935 -0.01012 34 1D+1 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00001 36 1D+2 0.01455 0.01633 0.00424 -0.00933 0.02172 37 1D-2 -0.01548 -0.01309 0.00107 0.01096 0.00002 38 10 H 1S 0.13489 0.13163 0.03653 -0.10144 0.25233 6 7 8 9 10 O O O O O Eigenvalues -- -0.70974 -0.63679 -0.58367 -0.53894 -0.49519 1 1 C 1S 0.26640 -0.08294 0.06281 -0.01974 -0.00013 2 1PX 0.29281 0.27065 -0.29220 0.20739 0.00079 3 1PY 0.07836 0.17104 0.27082 0.43485 0.00088 4 1PZ -0.00051 -0.00024 0.00015 -0.00148 0.44401 5 2 C 1S -0.18388 0.13585 0.00498 -0.02976 -0.00024 6 1PX 0.11316 0.22201 -0.17561 0.33983 0.00101 7 1PY 0.38571 -0.13361 -0.38964 -0.27475 0.00069 8 1PZ -0.00083 0.00018 0.00103 -0.00030 0.39246 9 3 C 1S 0.24494 -0.05457 0.04538 0.06972 0.00012 10 1PX -0.34128 -0.27199 -0.40678 0.30038 0.00080 11 1PY -0.07726 0.27624 -0.22242 -0.23176 -0.00090 12 1PZ 0.00009 0.00023 0.00019 -0.00087 0.45360 13 4 C 1S -0.27405 0.04960 -0.04104 -0.01846 0.00003 14 1PX 0.02119 -0.11049 0.43774 -0.08079 0.00017 15 1PY -0.05722 0.52734 0.06142 -0.17873 -0.00014 16 1PZ -0.00016 0.00018 -0.00023 -0.00085 0.47715 17 5 H 1S 0.27383 0.16328 0.03945 0.32289 0.00024 18 6 H 1S 0.28314 0.20472 0.21163 -0.22882 -0.00055 19 7 H 1S -0.15910 0.37512 0.01139 -0.13328 0.00002 20 8 Br 1S -0.10066 0.08951 -0.09522 -0.05548 -0.00014 21 1PX -0.12007 -0.15152 -0.01680 0.17059 0.00031 22 1PY 0.22078 -0.18594 0.26961 0.19801 0.00053 23 1PZ 0.00006 -0.00001 0.00034 -0.00030 0.37125 24 1D 0 -0.00361 0.00440 -0.00846 -0.00086 0.00002 25 1D+1 -0.00002 0.00000 0.00001 0.00000 0.00506 26 1D-1 0.00002 0.00000 0.00002 -0.00002 0.01524 27 1D+2 -0.02362 0.00207 -0.00356 -0.00376 -0.00001 28 1D-2 -0.00939 -0.01716 -0.00955 0.00950 0.00002 29 9 Br 1S 0.02962 -0.10840 0.02344 -0.09985 -0.00014 30 1PX 0.10360 -0.25512 0.02178 -0.35797 -0.00030 31 1PY 0.10510 0.05856 -0.18303 0.05014 0.00084 32 1PZ -0.00027 0.00013 0.00039 -0.00006 0.27773 33 1D 0 0.00251 -0.00733 -0.00016 -0.00579 0.00000 34 1D+1 0.00004 -0.00001 -0.00004 0.00001 -0.01270 35 1D-1 -0.00001 0.00000 0.00000 -0.00001 0.00408 36 1D+2 -0.01672 0.00825 0.00578 0.00471 -0.00002 37 1D-2 -0.01535 -0.00438 0.01393 -0.00129 -0.00003 38 10 H 1S -0.32079 0.05868 0.27774 0.03847 -0.00022 11 12 13 14 15 O O O O O Eigenvalues -- -0.47848 -0.45968 -0.45023 -0.40542 -0.39958 1 1 C 1S -0.11354 -0.04765 0.00002 -0.04228 -0.00008 2 1PX -0.20952 0.31176 0.00037 -0.13110 -0.00033 3 1PY -0.22902 -0.06528 0.00036 0.04947 -0.00049 4 1PZ 0.00048 -0.00035 0.25850 -0.00002 -0.29132 5 2 C 1S 0.05017 0.01652 -0.00004 -0.01804 0.00014 6 1PX 0.31212 -0.28679 0.00016 0.05709 -0.00026 7 1PY 0.19505 0.05055 0.00061 -0.04304 -0.00017 8 1PZ -0.00084 0.00003 0.40162 0.00001 -0.09311 9 3 C 1S -0.05693 -0.01515 0.00004 0.01846 -0.00012 10 1PX -0.03036 0.08951 -0.00006 -0.13191 0.00007 11 1PY -0.34465 -0.29777 0.00025 0.06336 -0.00006 12 1PZ -0.00063 -0.00043 -0.34322 -0.00003 -0.15791 13 4 C 1S 0.11862 -0.05320 -0.00007 -0.01049 0.00012 14 1PX 0.18526 -0.18405 -0.00025 0.12799 -0.00033 15 1PY 0.19598 0.38375 -0.00010 -0.02139 0.00014 16 1PZ -0.00031 -0.00003 -0.16831 -0.00028 -0.34586 17 5 H 1S -0.30650 0.10736 0.00005 -0.05126 -0.00011 18 6 H 1S -0.12635 -0.18507 -0.00003 0.13758 -0.00024 19 7 H 1S 0.21747 0.29896 -0.00017 -0.03147 0.00012 20 8 Br 1S -0.06638 -0.06308 0.00002 0.00605 -0.00002 21 1PX -0.14710 0.34961 -0.00037 0.55977 -0.00120 22 1PY 0.39515 0.33479 0.00018 -0.15884 0.00002 23 1PZ -0.00056 -0.00002 -0.53432 -0.00012 0.64329 24 1D 0 0.00129 -0.00146 -0.00001 -0.00089 0.00000 25 1D+1 -0.00001 0.00001 0.00003 0.00000 -0.00193 26 1D-1 -0.00001 -0.00001 -0.00983 0.00000 -0.00499 27 1D+2 -0.00783 0.00053 -0.00001 -0.00133 0.00001 28 1D-2 0.00291 0.00321 0.00000 -0.00409 0.00001 29 9 Br 1S -0.06036 0.05863 0.00003 -0.01135 0.00002 30 1PX -0.30801 0.36980 0.00060 0.07758 0.00069 31 1PY 0.21026 -0.01560 0.00085 0.75203 0.00159 32 1PZ -0.00040 -0.00035 0.58310 -0.00090 0.58995 33 1D 0 0.00039 0.00028 0.00001 0.00024 0.00000 34 1D+1 0.00002 0.00001 -0.01214 0.00000 0.00253 35 1D-1 0.00001 -0.00001 0.00346 0.00000 -0.00141 36 1D+2 0.00364 -0.00404 -0.00002 0.00148 0.00001 37 1D-2 -0.00633 0.00052 -0.00002 0.00176 0.00001 38 10 H 1S -0.24657 0.12814 0.00013 0.03943 0.00012 16 17 18 19 20 O O V V V Eigenvalues -- -0.39333 -0.35498 -0.02391 -0.00957 -0.00290 1 1 C 1S 0.03746 -0.00001 0.00001 0.04772 -0.01875 2 1PX -0.04256 -0.00036 -0.00046 -0.05993 0.01276 3 1PY -0.08970 -0.00040 -0.00060 0.00865 0.01686 4 1PZ -0.00032 -0.39110 -0.39767 -0.00011 -0.00005 5 2 C 1S -0.06058 0.00011 -0.00016 -0.17867 0.29230 6 1PX 0.15508 -0.00052 0.00030 -0.31858 0.55160 7 1PY 0.17782 -0.00096 0.00109 0.04715 -0.09064 8 1PZ -0.00074 -0.43102 0.54088 0.00033 -0.00020 9 3 C 1S 0.01612 -0.00005 0.00002 -0.29968 -0.17766 10 1PX -0.11929 0.00021 0.00025 0.02379 0.01577 11 1PY 0.02800 -0.00023 -0.00040 0.55176 0.33194 12 1PZ 0.00000 0.42449 0.56088 0.00011 0.00049 13 4 C 1S -0.02620 0.00004 -0.00003 -0.04011 0.07335 14 1PX 0.08055 0.00020 -0.00034 -0.09205 0.09266 15 1PY 0.05264 0.00000 0.00019 0.01704 -0.05452 16 1PZ -0.00037 0.33963 -0.45863 0.00022 -0.00040 17 5 H 1S -0.08191 0.00017 -0.00014 0.02908 -0.05122 18 6 H 1S 0.11234 -0.00004 0.00000 0.00302 0.02990 19 7 H 1S 0.02937 0.00013 0.00019 -0.10558 -0.08927 20 8 Br 1S 0.00309 0.00000 -0.00001 0.06677 0.04135 21 1PX 0.67511 -0.00047 -0.00005 0.08248 0.07385 22 1PY -0.12375 0.00031 -0.00007 0.55869 0.32950 23 1PZ 0.00042 -0.38220 -0.11514 0.00026 0.00009 24 1D 0 0.00132 0.00000 0.00001 0.01248 0.00879 25 1D+1 -0.00001 0.00027 0.00178 0.00000 0.00000 26 1D-1 0.00000 0.01106 0.01246 -0.00002 0.00000 27 1D+2 -0.00538 0.00002 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1D-2 0.00481 0.01177 0.00001 -0.00058 0.00000 29 9 Br 1S 0.00253 -0.00011 0.00000 -0.00010 0.00000 30 1PX -0.02737 0.01430 -0.00002 -0.00028 0.00001 31 1PY 0.00449 -0.00544 -0.00003 0.00017 0.00000 32 1PZ 0.00002 0.00001 -0.01590 0.00000 0.00082 33 1D 0 -0.00055 -0.00032 0.00000 0.00034 0.00000 34 1D+1 0.00000 0.00000 -0.00207 0.00000 -0.00013 35 1D-1 0.00000 0.00000 0.00025 0.00000 0.00004 36 1D+2 0.00061 0.00041 0.00000 -0.00060 0.00000 37 1D-2 0.00075 -0.00073 0.00000 -0.00001 0.00000 38 10 H 1S 0.07078 -0.00557 0.00012 -0.01141 0.00004 26 27 28 29 30 26 1D-1 0.00095 27 1D+2 0.00000 0.00369 28 1D-2 0.00000 -0.00025 0.00187 29 9 Br 1S 0.00000 0.00010 -0.00009 1.98768 30 1PX 0.00000 0.00193 0.00076 0.09713 1.19040 31 1PY 0.00000 -0.00083 0.00009 -0.02310 0.19635 32 1PZ 0.00147 0.00000 0.00000 -0.00003 0.00016 33 1D 0 0.00000 -0.00053 -0.00017 -0.00068 0.01990 34 1D+1 0.00008 0.00000 0.00000 0.00000 0.00001 35 1D-1 -0.00001 0.00000 0.00000 0.00000 -0.00001 36 1D+2 0.00000 0.00096 0.00020 0.00094 -0.03240 37 1D-2 0.00000 0.00013 -0.00025 -0.00038 0.01594 38 10 H 1S 0.00000 0.01983 0.00137 0.01127 0.05493 31 32 33 34 35 31 1PY 1.94849 32 1PZ -0.00009 1.96912 33 1D 0 -0.00494 0.00000 0.00132 34 1D+1 -0.00001 -0.00737 0.00000 0.00090 35 1D-1 0.00000 0.00129 0.00000 -0.00028 0.00009 36 1D+2 0.00605 0.00000 -0.00174 0.00000 0.00000 37 1D-2 -0.00747 -0.00001 0.00097 0.00000 0.00000 38 10 H 1S 0.01751 -0.00006 -0.01792 -0.00008 0.00000 36 37 38 36 1D+2 0.00299 37 1D-2 -0.00051 0.00209 38 10 H 1S 0.03474 0.01209 0.80746 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10429 2 1PX 0.00000 1.00756 3 1PY 0.00000 0.00000 1.03002 4 1PZ 0.00000 0.00000 0.00000 1.00358 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12995 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 0.89573 7 1PY 0.00000 1.05910 8 1PZ 0.00000 0.00000 1.01954 9 3 C 1S 0.00000 0.00000 0.00000 1.12309 10 1PX 0.00000 0.00000 0.00000 0.00000 1.06876 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 0.89490 12 1PZ 0.00000 1.05738 13 4 C 1S 0.00000 0.00000 1.10366 14 1PX 0.00000 0.00000 0.00000 0.95980 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07405 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 0.98194 17 5 H 1S 0.00000 0.83276 18 6 H 1S 0.00000 0.00000 0.82173 19 7 H 1S 0.00000 0.00000 0.00000 0.83764 20 8 Br 1S 0.00000 0.00000 0.00000 0.00000 1.98689 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 1.96785 22 1PY 0.00000 1.15479 23 1PZ 0.00000 0.00000 1.96645 24 1D 0 0.00000 0.00000 0.00000 0.00145 25 1D+1 0.00000 0.00000 0.00000 0.00000 0.00006 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 0.00095 27 1D+2 0.00000 0.00369 28 1D-2 0.00000 0.00000 0.00187 29 9 Br 1S 0.00000 0.00000 0.00000 1.98768 30 1PX 0.00000 0.00000 0.00000 0.00000 1.19040 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 1.94849 32 1PZ 0.00000 1.96912 33 1D 0 0.00000 0.00000 0.00132 34 1D+1 0.00000 0.00000 0.00000 0.00090 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00009 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 0.00299 37 1D-2 0.00000 0.00209 38 10 H 1S 0.00000 0.00000 0.80746 Gross orbital populations: 1 1 1 C 1S 1.10429 2 1PX 1.00756 3 1PY 1.03002 4 1PZ 1.00358 5 2 C 1S 1.12995 6 1PX 0.89573 7 1PY 1.05910 8 1PZ 1.01954 9 3 C 1S 1.12309 10 1PX 1.06876 11 1PY 0.89490 12 1PZ 1.05738 13 4 C 1S 1.10366 14 1PX 0.95980 15 1PY 1.07405 16 1PZ 0.98194 17 5 H 1S 0.83276 18 6 H 1S 0.82173 19 7 H 1S 0.83764 20 8 Br 1S 1.98689 21 1PX 1.96785 22 1PY 1.15479 23 1PZ 1.96645 24 1D 0 0.00145 25 1D+1 0.00006 26 1D-1 0.00095 27 1D+2 0.00369 28 1D-2 0.00187 29 9 Br 1S 1.98768 30 1PX 1.19040 31 1PY 1.94849 32 1PZ 1.96912 33 1D 0 0.00132 34 1D+1 0.00090 35 1D-1 0.00009 36 1D+2 0.00299 37 1D-2 0.00209 38 10 H 1S 0.80746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.145451 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.104317 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.144123 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.119457 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.832759 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821726 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 0.837635 0.000000 0.000000 0.000000 8 Br 0.000000 7.084001 0.000000 0.000000 9 Br 0.000000 0.000000 7.103075 0.000000 10 H 0.000000 0.000000 0.000000 0.807457 Mulliken charges: 1 1 C -0.145451 2 C -0.104317 3 C -0.144123 4 C -0.119457 5 H 0.167241 6 H 0.178274 7 H 0.162365 8 Br -0.084001 9 Br -0.103075 10 H 0.192543 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021790 2 C 0.088226 3 C 0.034152 4 C 0.042908 8 Br -0.084001 9 Br -0.103075 APT charges: 1 1 C -0.245537 2 C 0.221477 3 C 0.054736 4 C -0.157561 5 H 0.186993 6 H 0.206945 7 H 0.177994 8 Br -0.283859 9 Br -0.323562 10 H 0.162365 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.058544 2 C 0.383843 3 C 0.261682 4 C 0.020434 8 Br -0.283859 9 Br -0.323562 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0434 Y= 2.2323 Z= 0.0016 Tot= 2.4641 N-N= 1.257020066100D+02 E-N=-2.130428952479D+02 KE=-1.678837569809D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.066934 -1.003310 2 O -1.004871 -0.767854 3 O -0.980107 -0.584567 4 O -0.951758 -0.697152 5 O -0.819869 -0.745395 6 O -0.709742 -0.656168 7 O -0.636786 -0.555292 8 O -0.583672 -0.474718 9 O -0.538937 -0.447454 10 O -0.495193 -0.407473 11 O -0.478485 -0.397507 12 O -0.459677 -0.363067 13 O -0.450227 -0.313656 14 O -0.405420 -0.229629 15 O -0.399578 -0.250359 16 O -0.393334 -0.228910 17 O -0.354983 -0.271677 18 V -0.023912 -0.254405 19 V -0.009573 -0.153067 20 V -0.002903 -0.152650 21 V 0.041753 -0.217822 22 V 0.138203 -0.173599 23 V 0.160403 -0.174408 24 V 0.175877 -0.164400 25 V 0.184455 -0.221121 26 V 0.187818 -0.219801 27 V 0.194612 -0.198462 28 V 0.209912 -0.205751 29 V 4.151956 4.340513 30 V 4.153895 4.347275 31 V 4.155920 4.346257 32 V 4.157735 4.348666 33 V 4.165333 4.354404 34 V 4.169776 4.355572 35 V 4.171281 4.354080 36 V 4.171496 4.358720 37 V 4.171511 4.356195 38 V 4.182372 4.368669 Total kinetic energy from orbitals=-1.678837569809D+01 Exact polarizability: 102.995 -7.418 71.208 -0.006 -0.014 12.522 Approx polarizability: 65.153 -3.021 59.645 -0.009 -0.013 10.339 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 --- -106.7783 -1.6365 -1.0981 -0.0231 0.0014 0.0789 Low frequencies --- 0.6449 83.9636 142.4539 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.9207436 4.6017313 8.5121997 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 -- -106.7783 83.9636 142.4539 Red. masses -- 1.9023 30.4971 4.0882 Frc consts -- 0.0128 0.1267 0.0489 IR Inten -- 1.0130 0.1096 0.2673 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 -0.13 0.26 0.00 0.00 0.00 0.29 2 6 0.00 0.00 0.23 -0.24 0.23 0.00 0.00 0.00 0.30 3 6 0.00 0.00 0.07 -0.04 0.06 0.00 0.00 0.00 -0.29 4 6 0.00 0.00 0.03 -0.14 0.24 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.61 -0.10 0.22 0.00 0.00 0.00 0.35 6 1 0.00 0.00 0.17 -0.14 -0.15 0.00 0.00 0.00 -0.68 7 1 0.00 0.00 0.11 -0.23 0.23 0.00 0.00 0.00 -0.15 8 35 0.00 0.00 -0.02 0.45 -0.01 0.00 0.00 0.00 0.02 9 35 0.00 0.00 -0.01 -0.35 -0.12 0.00 0.00 0.00 -0.06 10 1 0.00 0.00 0.72 -0.32 0.28 0.00 0.00 0.00 0.37 4 5 6 A A A Frequencies -- 209.9836 300.5753 365.8714 Red. masses -- 6.9016 8.0011 2.4793 Frc consts -- 0.1793 0.4259 0.1955 IR Inten -- 0.2399 2.5604 0.1914 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.42 0.00 0.30 -0.04 0.00 0.00 0.00 0.10 2 6 0.15 0.42 0.00 -0.03 -0.14 0.00 0.00 0.00 0.11 3 6 0.12 -0.07 0.00 0.40 -0.06 0.00 0.00 0.00 0.22 4 6 0.02 0.10 0.00 0.37 -0.01 0.00 0.00 0.00 -0.25 5 1 0.04 0.48 0.00 0.43 -0.16 0.00 0.00 0.00 0.37 6 1 0.09 -0.10 0.00 0.43 0.01 0.00 0.00 0.00 0.42 7 1 -0.20 0.10 0.00 0.34 -0.01 0.00 0.00 0.00 -0.75 8 35 -0.08 -0.08 0.00 -0.03 -0.05 0.00 0.00 0.00 -0.02 9 35 0.01 -0.07 0.00 -0.14 0.09 0.00 0.00 0.00 -0.01 10 1 -0.01 0.51 0.00 -0.17 -0.05 0.00 0.00 0.00 -0.03 7 8 9 A A A Frequencies -- 556.4709 663.9228 750.2746 Red. masses -- 8.2945 6.5200 1.2781 Frc consts -- 1.5133 1.6933 0.4239 IR Inten -- 19.2196 65.9907 48.7778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.00 0.14 -0.06 0.00 0.00 0.00 0.04 2 6 -0.30 -0.09 0.00 0.34 0.02 0.00 0.00 0.00 -0.09 3 6 0.12 0.35 0.00 -0.27 0.47 0.00 0.00 0.00 0.09 4 6 0.03 0.54 0.00 0.08 -0.09 0.00 0.00 0.00 0.08 5 1 0.14 -0.24 0.00 0.03 0.05 0.00 0.00 0.00 -0.33 6 1 0.00 0.08 0.00 -0.18 0.50 0.00 0.00 0.00 -0.65 7 1 0.20 0.52 0.00 0.46 -0.04 0.00 0.00 0.00 -0.62 8 35 -0.02 -0.11 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 9 35 0.07 -0.01 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 10 1 -0.15 -0.16 0.00 0.20 0.07 0.00 0.00 0.00 0.25 10 11 12 A A A Frequencies -- 781.7861 858.0957 927.4874 Red. masses -- 5.4748 1.5772 1.2496 Frc consts -- 1.9715 0.6842 0.6334 IR Inten -- 34.8945 54.9646 21.5562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 -0.19 0.00 0.00 0.00 0.13 0.00 0.00 0.04 2 6 0.43 0.01 0.00 0.00 0.00 -0.16 0.00 0.00 0.04 3 6 0.18 -0.11 0.00 0.00 0.00 -0.07 0.00 0.00 -0.10 4 6 -0.06 0.26 0.00 0.00 0.00 -0.04 0.00 0.00 0.09 5 1 -0.28 -0.09 0.00 0.00 0.00 -0.14 0.00 0.00 -0.49 6 1 0.06 -0.29 0.00 0.00 0.00 0.55 0.00 0.00 0.51 7 1 -0.04 0.22 0.00 0.00 0.00 0.03 0.00 0.00 -0.52 8 35 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 35 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.60 -0.15 0.00 0.00 0.00 0.79 0.00 0.00 -0.46 13 14 15 A A A Frequencies -- 968.3489 1089.0989 1176.9424 Red. masses -- 1.4813 2.1844 1.0851 Frc consts -- 0.8184 1.5265 0.8856 IR Inten -- 24.8564 1.7436 4.7406 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.15 0.22 0.01 0.00 -0.04 -0.05 0.00 2 6 0.00 0.00 0.00 0.06 -0.11 0.00 0.05 -0.02 0.00 3 6 0.00 0.00 -0.06 -0.10 -0.04 0.00 0.02 0.00 0.00 4 6 0.00 0.00 0.14 -0.11 0.13 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.75 0.35 -0.14 0.00 -0.20 0.09 0.00 6 1 0.00 0.00 0.20 -0.44 -0.69 0.00 -0.03 -0.10 0.00 7 1 0.00 0.00 -0.51 -0.23 0.09 0.00 0.18 0.01 0.00 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 0.00 0.00 0.01 0.00 0.00 10 1 0.00 0.00 0.32 -0.14 0.03 0.00 -0.79 0.52 0.00 16 17 18 A A A Frequencies -- 1211.6341 1285.8572 1316.3345 Red. masses -- 1.1771 1.2513 1.2785 Frc consts -- 1.0181 1.2190 1.3053 IR Inten -- 0.8898 15.2606 10.4762 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.01 0.01 0.00 -0.11 0.00 0.00 2 6 0.04 -0.05 0.00 0.00 0.03 0.00 0.02 0.07 0.00 3 6 -0.03 -0.04 0.00 -0.05 -0.10 0.00 0.01 0.04 0.00 4 6 -0.05 0.06 0.00 -0.07 0.04 0.00 0.06 -0.05 0.00 5 1 0.12 -0.09 0.00 0.36 -0.30 0.00 0.64 -0.63 0.00 6 1 0.34 0.71 0.00 0.13 0.28 0.00 -0.08 -0.17 0.00 7 1 -0.55 0.02 0.00 0.81 0.06 0.00 -0.30 -0.05 0.00 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 -0.19 0.10 0.00 0.01 0.04 0.00 -0.11 0.15 0.00 19 20 21 A A A Frequencies -- 1762.8482 1784.5425 2703.5588 Red. masses -- 8.6191 9.8216 1.0661 Frc consts -- 15.7813 18.4283 4.5912 IR Inten -- 32.4005 32.3257 76.8717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.53 0.00 -0.20 0.22 0.00 0.02 0.02 0.00 2 6 0.18 -0.47 0.00 0.07 -0.19 0.00 -0.02 -0.03 0.00 3 6 0.19 0.12 0.00 -0.44 -0.27 0.00 -0.02 0.00 0.00 4 6 -0.19 -0.15 0.00 0.61 0.20 0.00 0.00 -0.05 0.00 5 1 0.28 0.04 0.00 -0.10 0.25 0.00 -0.26 -0.29 0.00 6 1 0.12 -0.05 0.00 -0.28 0.02 0.00 0.27 -0.13 0.00 7 1 0.30 -0.02 0.00 0.04 0.17 0.00 -0.03 0.74 0.00 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 -0.17 -0.30 0.00 -0.07 -0.11 0.00 0.25 0.38 0.00 22 23 24 A A A Frequencies -- 2706.1929 2721.0016 2731.8892 Red. masses -- 1.0756 1.0754 1.0763 Frc consts -- 4.6409 4.6913 4.7325 IR Inten -- 39.8255 151.9881 239.8263 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.01 -0.01 0.00 -0.04 -0.05 0.00 2 6 0.03 0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 3 6 -0.03 0.01 0.00 -0.06 0.03 0.00 0.02 -0.01 0.00 4 6 0.00 -0.03 0.00 -0.01 0.03 0.00 -0.01 -0.03 0.00 5 1 0.15 0.16 0.00 0.15 0.18 0.00 0.57 0.65 0.00 6 1 0.40 -0.20 0.00 0.73 -0.36 0.00 -0.18 0.09 0.00 7 1 -0.02 0.41 0.00 0.02 -0.41 0.00 -0.02 0.34 0.00 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 -0.42 -0.63 0.00 0.18 0.27 0.00 0.16 0.26 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 -- 506.049733959.467244465.51668 X 0.99991 -0.01355 -0.00001 Y 0.01355 0.99991 -0.00004 Z 0.00001 0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17116 0.02188 0.01940 Rotational constants (GHZ): 3.56633 0.45580 0.40415 1 imaginary frequencies ignored. Zero-point vibrational energy 162088.8 (Joules/Mol) 38.74016 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 120.80 204.96 302.12 432.46 526.41 (Kelvin) 800.64 955.24 1079.48 1124.81 1234.61 1334.45 1393.24 1566.97 1693.36 1743.27 1850.06 1893.91 2536.34 2567.56 3889.81 3893.60 3914.91 3930.57 Zero-point correction= 0.061736 (Hartree/Particle) Thermal correction to Energy= 0.068031 Thermal correction to Enthalpy= 0.068975 Thermal correction to Gibbs Free Energy= 0.028311 Sum of electronic and zero-point Energies= 0.118536 Sum of electronic and thermal Energies= 0.124831 Sum of electronic and thermal Enthalpies= 0.125775 Sum of electronic and thermal Free Energies= 0.085110 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.690 20.814 85.586 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.928 Rotational 0.889 2.981 30.571 Vibrational 40.913 14.852 13.087 Vibration 1 0.601 1.960 3.796 Vibration 2 0.616 1.911 2.771 Vibration 3 0.642 1.826 2.044 Vibration 4 0.693 1.673 1.414 Vibration 5 0.739 1.542 1.097 Vibration 6 0.912 1.126 0.531 Q Log10(Q) Ln(Q) Total Bot 0.950724D-13 -13.021945 -29.984137 Total V=0 0.237003D+16 15.374753 35.401678 Vib (Bot) 0.742990D-27 -27.129017 -62.466870 Vib (Bot) 1 0.245123D+01 0.389384 0.896590 Vib (Bot) 2 0.142643D+01 0.154249 0.355173 Vib (Bot) 3 0.945872D+00 -0.024168 -0.055648 Vib (Bot) 4 0.632504D+00 -0.198937 -0.458068 Vib (Bot) 5 0.499001D+00 -0.301898 -0.695147 Vib (Bot) 6 0.280259D+00 -0.552440 -1.272040 Vib (V=0) 0.185217D+02 1.267682 2.918945 Vib (V=0) 1 0.300171D+01 0.477368 1.099181 Vib (V=0) 2 0.201152D+01 0.303524 0.698891 Vib (V=0) 3 0.156989D+01 0.195870 0.451008 Vib (V=0) 4 0.130626D+01 0.116031 0.267171 Vib (V=0) 5 0.120640D+01 0.081492 0.187641 Vib (V=0) 6 0.107319D+01 0.030676 0.070634 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.119502D+09 8.077374 18.598842 Rotational 0.107077D+07 6.029697 13.883891 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020280 -0.000073716 0.000001939 2 6 -0.000007061 0.000055077 0.000061187 3 6 -0.000022582 -0.000025218 -0.000007952 4 6 0.000035432 0.000028070 -0.000007840 5 1 0.000018029 0.000016970 -0.000015371 6 1 -0.000011633 0.000012102 0.000002204 7 1 0.000005165 0.000011584 0.000006819 8 35 -0.000000892 -0.000017363 -0.000001654 9 35 -0.000006881 -0.000004866 -0.000016154 10 1 0.000010703 -0.000002640 -0.000023179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073716 RMS 0.000024919 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046170 RMS 0.000016501 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 --- -0.00397 0.01426 0.01626 0.02409 0.02605 Eigenvalues --- 0.04545 0.04633 0.08215 0.09072 0.11457 Eigenvalues --- 0.11723 0.12024 0.12638 0.13646 0.22667 Eigenvalues --- 0.23969 0.25345 0.26590 0.26896 0.27254 Eigenvalues --- 0.38336 0.47341 0.76563 0.79621 Eigenvalue 1 is -3.97D-03 should be greater than 0.000000 Eigenvector: D5 D6 D7 D8 D12 1 -0.52832 -0.49636 -0.49295 -0.46098 -0.08691 D4 D11 D2 D10 D3 1 -0.07255 -0.05380 -0.03493 -0.03332 -0.03026 Angle between quadratic step and forces= 70.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00120239 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52079 -0.00005 0.00000 -0.00008 -0.00008 2.52071 R2 2.76281 0.00000 0.00000 -0.00002 -0.00002 2.76280 R3 2.08015 0.00002 0.00000 0.00012 0.00012 2.08027 R4 3.60873 -0.00001 0.00000 0.00000 0.00000 3.60873 R5 2.05115 0.00000 0.00000 0.00000 0.00000 2.05114 R6 2.52074 0.00005 0.00000 0.00006 0.00006 2.52080 R7 2.06165 0.00002 0.00000 0.00005 0.00005 2.06170 R8 3.58325 0.00002 0.00000 0.00005 0.00005 3.58330 R9 2.08983 0.00001 0.00000 0.00002 0.00002 2.08985 A1 2.21955 0.00002 0.00000 0.00014 0.00014 2.21970 A2 2.09382 -0.00001 0.00000 -0.00009 -0.00009 2.09373 A3 1.96981 -0.00001 0.00000 -0.00006 -0.00006 1.96976 A4 2.11319 0.00001 0.00000 0.00007 0.00007 2.11326 A5 2.22789 0.00001 0.00000 0.00008 0.00008 2.22797 A6 1.94210 -0.00001 0.00000 -0.00015 -0.00015 1.94195 A7 2.13477 -0.00001 0.00000 -0.00004 -0.00004 2.13473 A8 2.22637 0.00000 0.00000 -0.00003 -0.00003 2.22634 A9 1.92204 0.00001 0.00000 0.00007 0.00007 1.92211 A10 2.29120 -0.00001 0.00000 -0.00009 -0.00009 2.29111 A11 1.95693 0.00000 0.00000 0.00001 0.00001 1.95694 A12 2.03505 0.00001 0.00000 0.00008 0.00008 2.03513 D1 -3.14092 -0.00003 0.00000 -0.00062 -0.00062 -3.14154 D2 -0.00045 0.00001 0.00000 0.00018 0.00018 -0.00026 D3 0.00031 -0.00002 0.00000 -0.00054 -0.00054 -0.00023 D4 3.14079 0.00002 0.00000 0.00026 0.00026 3.14105 D5 -0.00208 0.00000 0.00000 -0.00190 -0.00190 -0.00397 D6 3.13966 0.00000 0.00000 -0.00180 -0.00180 3.13786 D7 3.13986 -0.00001 0.00000 -0.00197 -0.00197 3.13789 D8 -0.00160 -0.00001 0.00000 -0.00187 -0.00187 -0.00347 D9 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14159 D10 -0.00010 0.00000 0.00000 -0.00015 -0.00015 -0.00025 D11 -0.00017 0.00000 0.00000 -0.00024 -0.00024 -0.00040 D12 3.14128 0.00000 0.00000 -0.00034 -0.00034 3.14094 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.004040 0.001800 NO RMS Displacement 0.001202 0.001200 NO Predicted change in Energy=-1.183189D-07 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,0.444337,1.396714,-0.000833|C,0.861925,0.1298 19,0.000627|C,-2.096199,1.208125,0.000644|C,-0.938623,1.870966,0.00019 5|H,1.177892,2.217435,-0.002724|H,-3.060452,1.718472,0.001389|H,-1.000 277,2.975137,0.000519|Br,-2.352418,-0.670658,-0.000181|Br,2.723873,-0. 294368,0.000004|H,0.253268,-0.768884,0.003208||Version=EM64W-G09RevD.0 1|State=1-A|HF=0.0567998|RMSD=1.008e-009|RMSF=2.492e-005|ZeroPoint=0.0 617364|Thermal=0.0680309|Dipole=-0.4105246,0.8782442,0.0006466|DipoleD eriv=-0.2857691,0.042242,0.000068,0.1226773,-0.31829,0.0002567,-0.0000 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9437,8.4318816,-0.0123344,0.0657383,-0.0125799,-2.7454752,-10.7392245, -0.0136133|PG=C01 [X(C4H4Br2)]|NImag=1||0.55482680,-0.15667642,0.82587 644,-0.00022808,-0.00082891,0.13525885,-0.10217382,0.14585797,-0.00017 185,0.33915026,0.14417875,-0.55213975,0.00061143,-0.10222727,0.7988000 7,-0.00018050,0.00061623,-0.05366694,-0.00011543,-0.00105166,0.0977352 4,-0.05689833,-0.00336090,0.00003087,0.00025498,-0.00500055,0.00000016 ,0.72352969,-0.00641325,0.01039049,0.00000815,0.00005603,-0.00261457,- 0.00000285,0.18638477,0.41472342,0.00003936,-0.00000393,0.00316327,-0. 00000509,0.00000574,0.00018286,-0.00029212,0.00002332,0.09690742,-0.24 162470,0.04974827,0.00015341,-0.02711089,0.03965025,-0.00000407,-0.462 06062,-0.22319182,0.00015060,0.84971054,0.07403481,-0.07927164,-0.0000 7343,0.03274909,-0.02101893,0.00000731,-0.23168562,-0.18225294,0.00009 091,0.15058357,0.52468330,0.00013857,-0.00003859,-0.06557049,-0.000011 70,-0.00000193,0.00591598,0.00015265,0.00008252,-0.05323580,-0.0003800 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remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 13:51:00 2018.