Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 17272. 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_TS_MO_pm6_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 0.21529 1.94745 -0.53793 C 0.68189 1.06957 0.45914 C -1.4313 1.0309 0.62802 C -1.1117 2.15598 -0.16285 H 0.73586 2.26241 -1.42583 H -2.00411 1.12272 1.54818 H -1.72377 3.03107 -0.29914 Br -1.64216 -0.73058 -0.08658 Br 1.92187 -0.31097 0.0106 H 0.68523 1.27391 1.52599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.408 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3947 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0764 calculate D2E/DX2 analytically ! ! R4 R(2,9) 1.9091 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0862 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4119 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.0878 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.9126 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.0766 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 102.5963 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 127.324 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 129.6627 calculate D2E/DX2 analytically ! ! A4 A(1,2,9) 119.9818 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 125.3959 calculate D2E/DX2 analytically ! ! A6 A(9,2,10) 111.3946 calculate D2E/DX2 analytically ! ! A7 A(4,3,6) 121.7204 calculate D2E/DX2 analytically ! ! A8 A(4,3,8) 123.3381 calculate D2E/DX2 analytically ! ! A9 A(6,3,8) 109.6183 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 104.2931 calculate D2E/DX2 analytically ! ! A11 A(1,4,7) 128.936 calculate D2E/DX2 analytically ! ! A12 A(3,4,7) 126.153 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) 143.5917 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -58.5015 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,9) -29.5297 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) 128.3771 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -22.7228 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) 148.5776 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 150.1704 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,7) -38.5292 calculate D2E/DX2 analytically ! ! D9 D(6,3,4,1) 137.8747 calculate D2E/DX2 analytically ! ! D10 D(6,3,4,7) -33.7469 calculate D2E/DX2 analytically ! ! D11 D(8,3,4,1) -70.5951 calculate D2E/DX2 analytically ! ! D12 D(8,3,4,7) 117.7833 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215293 1.947450 -0.537931 2 6 0 0.681886 1.069570 0.459142 3 6 0 -1.431300 1.030899 0.628016 4 6 0 -1.111696 2.155980 -0.162851 5 1 0 0.735860 2.262413 -1.425833 6 1 0 -2.004115 1.122724 1.548181 7 1 0 -1.723773 3.031069 -0.299137 8 35 0 -1.642156 -0.730580 -0.086582 9 35 0 1.921871 -0.310967 0.010601 10 1 0 0.685227 1.273910 1.525993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408026 0.000000 3 C 2.216025 2.120276 0.000000 4 C 1.394658 2.187258 1.411887 0.000000 5 H 1.076365 2.231349 3.229784 2.240517 0.000000 6 H 3.155599 2.898867 1.087774 2.188986 4.201323 7 H 2.234106 3.195256 2.223923 1.076565 2.812485 8 Br 3.290240 2.989904 1.912569 2.935887 4.050501 9 Br 2.883356 1.909093 3.664091 3.913878 3.176830 10 H 2.221323 1.086249 2.311948 2.619002 3.113355 6 7 8 9 10 6 H 0.000000 7 H 2.670759 0.000000 8 Br 2.497639 3.768533 0.000000 9 Br 4.453424 4.955387 3.589959 0.000000 10 H 2.693680 3.495996 3.469163 2.517446 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 0.239698 1.861130 -0.548218 2 6 0 0.706291 0.983250 0.448855 3 6 0 -1.406895 0.944579 0.617729 4 6 0 -1.087291 2.069660 -0.173138 5 1 0 0.760265 2.176093 -1.436120 6 1 0 -1.979710 1.036404 1.537894 7 1 0 -1.699368 2.944749 -0.309424 8 35 0 -1.617751 -0.816900 -0.096869 9 35 0 1.946276 -0.397287 0.000314 10 1 0 0.709632 1.187590 1.515706 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3714855 0.8762735 0.6713286 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.452962917164 3.517025956153 -1.035981861835 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 1.334696103646 1.858073285426 0.848213042659 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 -2.658646695350 1.784995202400 1.167338653624 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 -2.054682921924 3.911090242876 -0.327183383913 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 1.436691908882 4.112219887311 -2.713873474677 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 -3.741110191179 1.958519173426 2.906198500691 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 -3.211341024483 5.564768654663 -0.584726599659 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 -3.057106385596 -1.543717744697 -0.183055861484 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 3.677928478558 -0.750763277038 0.000593393289 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 1.341009631879 2.244219924185 2.864269257254 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 130.9267934197 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) = 0.127467787939 A.U. after 21 cycles NFock= 20 Conv=0.51D-08 -V/T= 1.0076 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 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= 30 RMS=1.49D-02 Max=8.13D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.60D-03 Max=2.33D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=7.90D-04 Max=7.10D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=2.02D-04 Max=1.86D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=6.32D-05 Max=4.57D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=1.14D-05 Max=7.76D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=2.26D-06 Max=1.89D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=7.17D-07 Max=4.79D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=2.45D-07 Max=1.57D-06 NDo= 33 LinEq1: Iter= 9 NonCon= 18 RMS=5.16D-08 Max=2.97D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 1 RMS=1.38D-08 Max=9.50D-08 NDo= 33 LinEq1: Iter= 11 NonCon= 0 RMS=2.72D-09 Max=1.50D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.11905 -0.98567 -0.97488 -0.89390 -0.82564 Alpha occ. eigenvalues -- -0.70612 -0.63236 -0.57997 -0.55611 -0.51713 Alpha occ. eigenvalues -- -0.48370 -0.45833 -0.40779 -0.40144 -0.39442 Alpha occ. eigenvalues -- -0.37222 -0.34702 Alpha virt. eigenvalues -- -0.03185 -0.02031 -0.00116 0.02752 0.13765 Alpha virt. eigenvalues -- 0.14079 0.17489 0.18012 0.18932 0.20182 Alpha virt. eigenvalues -- 0.20733 4.10973 4.11841 4.12225 4.15745 Alpha virt. eigenvalues -- 4.16198 4.17832 4.18291 4.22230 4.22724 Alpha virt. eigenvalues -- 4.23791 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11905 -0.98567 -0.97488 -0.89390 -0.82564 1 1 C 1S 0.48093 0.04071 -0.14045 -0.31687 -0.30671 2 1PX -0.10769 0.08847 0.02431 -0.19489 0.16525 3 1PY -0.07816 -0.04750 -0.01762 0.08030 -0.17834 4 1PZ 0.14016 0.01476 -0.01687 -0.03864 0.16857 5 2 C 1S 0.39676 0.22684 -0.01899 -0.37356 0.38935 6 1PX -0.11840 0.11821 0.03511 -0.02253 0.00719 7 1PY 0.09912 -0.08407 -0.08049 -0.11500 -0.05143 8 1PZ -0.08017 -0.03042 0.02258 0.07870 0.18284 9 3 C 1S 0.37127 -0.16421 0.13801 0.43661 0.31636 10 1PX 0.10089 0.02747 -0.04818 -0.09784 -0.01231 11 1PY 0.10367 -0.00198 -0.15617 0.14891 -0.06841 12 1PZ -0.09170 0.03014 -0.01675 -0.00858 0.14773 13 4 C 1S 0.47229 -0.12870 -0.09695 0.31577 -0.31138 14 1PX 0.13172 0.03094 -0.06091 -0.21085 -0.12209 15 1PY -0.12991 0.02950 -0.03475 -0.06726 -0.16347 16 1PZ 0.04739 -0.02224 0.01625 0.11933 0.19134 17 5 H 1S 0.13488 0.02819 -0.05312 -0.16416 -0.20238 18 6 H 1S 0.11545 -0.07069 0.06689 0.23135 0.21858 19 7 H 1S 0.13332 -0.05402 -0.04037 0.17116 -0.19325 20 8 Br 1S 0.08985 -0.27558 0.89092 -0.22866 -0.16514 21 1PX 0.03980 0.00982 0.00909 -0.01699 0.02819 22 1PY 0.12197 -0.06272 0.09832 0.12881 0.13101 23 1PZ 0.02715 -0.02230 0.04917 0.04860 0.09514 24 1D 0 -0.01564 -0.00007 -0.00135 -0.00553 -0.00161 25 1D+1 0.00228 0.00107 0.00072 -0.00102 0.00489 26 1D-1 0.00923 -0.00465 0.00743 0.01334 0.01975 27 1D+2 -0.01928 0.01339 -0.00390 -0.02142 -0.00670 28 1D-2 0.01757 0.00293 -0.00072 -0.00603 0.00458 29 9 Br 1S 0.06004 0.86598 0.30720 0.29051 -0.17919 30 1PX -0.07459 -0.08722 -0.01861 0.08878 -0.11396 31 1PY 0.07919 0.10780 0.00956 -0.11877 0.11882 32 1PZ 0.01165 0.03367 0.01108 -0.01409 0.08297 33 1D 0 -0.01354 -0.00497 -0.00103 0.01074 -0.00521 34 1D+1 -0.00312 -0.00354 -0.00146 0.00170 -0.01281 35 1D-1 0.00281 0.00431 0.00136 -0.00260 0.01405 36 1D+2 -0.00043 -0.00433 0.00523 0.00702 0.00032 37 1D-2 -0.02490 -0.01173 0.00205 0.01913 -0.01552 38 10 H 1S 0.15806 0.08499 -0.00201 -0.14034 0.28489 6 7 8 9 10 O O O O O Eigenvalues -- -0.70612 -0.63236 -0.57997 -0.55611 -0.51713 1 1 C 1S -0.29437 0.08003 0.09201 0.02171 0.03462 2 1PX -0.20691 0.23968 -0.28413 0.19122 0.21380 3 1PY 0.03058 0.21137 0.29562 -0.08121 0.16509 4 1PZ 0.21277 -0.23549 0.05653 0.40337 -0.26522 5 2 C 1S 0.20267 0.09284 -0.08759 -0.00117 -0.06362 6 1PX 0.04863 0.24302 -0.13928 -0.06994 0.08853 7 1PY -0.05852 -0.01904 0.14160 0.38088 0.10575 8 1PZ 0.31297 0.13621 0.42916 -0.22449 0.30487 9 3 C 1S -0.27640 0.02127 0.00551 -0.04293 0.06208 10 1PX 0.13700 -0.26945 0.05303 -0.06985 0.05255 11 1PY 0.17738 -0.01893 -0.16089 0.28489 0.39831 12 1PZ -0.14716 0.29924 0.29469 0.28873 -0.19645 13 4 C 1S 0.30127 0.07015 -0.06675 -0.02647 -0.03189 14 1PX -0.11273 -0.23799 0.43590 -0.01824 -0.11547 15 1PY 0.19147 0.40621 0.08559 0.12042 -0.35197 16 1PZ 0.01124 -0.06460 -0.07233 0.27796 0.24573 17 5 H 1S -0.30142 0.28270 -0.01783 -0.17296 0.29611 18 6 H 1S -0.24937 0.27110 0.15034 0.18008 -0.09548 19 7 H 1S 0.27669 0.34427 -0.15388 0.03357 -0.20977 20 8 Br 1S 0.11813 0.01947 -0.00842 0.10400 0.06876 21 1PX 0.01149 -0.10845 -0.01973 -0.15358 -0.10158 22 1PY -0.18941 -0.05973 -0.03577 -0.35275 -0.17497 23 1PZ -0.11911 0.08914 0.14731 -0.05079 -0.24625 24 1D 0 -0.00064 0.00750 0.00886 0.00801 -0.00208 25 1D+1 0.00409 -0.00196 0.00324 -0.00380 0.00028 26 1D-1 -0.01437 0.00907 0.01031 0.00064 -0.00844 27 1D+2 0.01085 0.00106 0.00114 0.00542 -0.00325 28 1D-2 0.00157 -0.01099 -0.00063 -0.00776 -0.00265 29 9 Br 1S -0.04664 -0.06403 0.09525 0.07360 0.02618 30 1PX -0.05936 -0.04670 0.21465 0.22389 0.19681 31 1PY 0.05041 0.15926 -0.25286 -0.09523 -0.03915 32 1PZ 0.12120 0.07894 0.09677 -0.16483 0.09334 33 1D 0 0.00180 0.00000 0.00977 -0.00049 0.00589 34 1D+1 -0.01118 -0.00457 -0.00699 0.00680 -0.00144 35 1D-1 0.01544 0.00483 0.00735 -0.00547 0.00347 36 1D+2 0.00122 -0.01011 0.00207 -0.00794 -0.00711 37 1D-2 -0.00249 -0.00556 0.01068 0.00502 0.00394 38 10 H 1S 0.27126 0.14771 0.25947 -0.11070 0.20006 11 12 13 14 15 O O O O O Eigenvalues -- -0.48370 -0.45833 -0.40779 -0.40144 -0.39442 1 1 C 1S 0.00420 -0.01302 -0.03143 0.05482 -0.02567 2 1PX 0.20793 0.25311 0.07105 0.07658 -0.06098 3 1PY -0.01334 -0.03835 0.15217 -0.12293 -0.13282 4 1PZ 0.14860 -0.10039 0.04408 0.03337 -0.14377 5 2 C 1S 0.03147 0.01118 -0.07873 0.00732 0.05942 6 1PX -0.01925 -0.32915 0.14986 -0.05345 -0.10748 7 1PY 0.39860 0.02446 0.01386 -0.00063 -0.04577 8 1PZ 0.08572 0.06456 -0.03587 -0.12982 0.09555 9 3 C 1S -0.01769 0.03117 0.04780 -0.02619 -0.04269 10 1PX -0.09805 0.29180 0.23387 -0.03257 -0.01893 11 1PY -0.28375 -0.05120 -0.03179 0.01779 0.04616 12 1PZ -0.32004 0.04135 -0.07256 -0.07094 -0.09241 13 4 C 1S -0.02259 -0.04577 0.04214 0.00704 0.03595 14 1PX -0.20135 -0.20510 0.04416 -0.08885 -0.09725 15 1PY 0.09075 0.16705 0.01416 -0.04366 -0.14221 16 1PZ -0.08123 0.15355 0.20165 0.00258 -0.10550 17 5 H 1S -0.01855 0.15260 0.02099 0.00011 0.03280 18 6 H 1S -0.19009 -0.08472 -0.13666 -0.05110 -0.07593 19 7 H 1S 0.14251 0.16650 -0.00861 0.01937 -0.01711 20 8 Br 1S -0.07992 -0.00561 -0.00719 -0.00123 0.00312 21 1PX -0.19100 0.51168 0.34983 -0.20934 -0.45888 22 1PY 0.45524 -0.04345 -0.14202 -0.10895 -0.23217 23 1PZ 0.02860 0.08797 0.56969 0.34408 0.58058 24 1D 0 -0.00250 -0.00130 0.00256 -0.00207 -0.00341 25 1D+1 -0.00042 0.00456 0.00250 0.00188 -0.00216 26 1D-1 -0.00052 0.00227 -0.00002 -0.00249 -0.00425 27 1D+2 -0.01201 0.00543 -0.00498 0.00078 0.00193 28 1D-2 -0.00355 0.00717 0.00462 -0.00085 0.00184 29 9 Br 1S 0.06914 0.04911 -0.01521 0.00174 0.00901 30 1PX 0.42108 -0.15757 0.34873 -0.05454 -0.14400 31 1PY -0.09089 -0.48933 0.46211 -0.32631 -0.10412 32 1PZ -0.06753 -0.15325 0.05224 0.80027 -0.47205 33 1D 0 0.00310 -0.00123 -0.00235 -0.00017 0.00280 34 1D+1 0.00183 -0.00014 -0.00084 0.00116 -0.00452 35 1D-1 0.00038 -0.00394 -0.00025 -0.00317 0.00038 36 1D+2 -0.00840 0.01076 -0.00060 -0.00088 -0.00150 37 1D-2 0.00247 0.00292 0.00426 -0.00191 -0.00294 38 10 H 1S 0.12353 0.06935 -0.07969 -0.10579 0.11305 16 17 18 19 20 O O V V V Eigenvalues -- -0.37222 -0.34702 -0.03185 -0.02031 -0.00116 1 1 C 1S 0.00037 -0.04598 -0.05029 -0.03371 0.01910 2 1PX -0.15655 0.02029 0.06186 -0.14228 -0.04100 3 1PY -0.45939 -0.09801 0.03539 -0.37820 -0.10703 4 1PZ -0.23769 -0.15687 0.01219 -0.24893 -0.04124 5 2 C 1S 0.08314 0.02606 -0.13292 0.00117 -0.29951 6 1PX -0.22534 -0.36163 0.25493 0.51620 -0.41903 7 1PY -0.00953 -0.30200 0.36708 0.16149 0.41673 8 1PZ 0.01581 -0.04405 0.00791 -0.03978 0.15996 9 3 C 1S -0.03401 0.04357 0.25111 -0.16883 -0.17483 10 1PX -0.10185 0.48463 0.53583 0.23190 -0.04060 11 1PY 0.01520 -0.05471 -0.28503 0.26796 0.22114 12 1PZ 0.12083 0.19175 0.12838 0.27181 0.11294 13 4 C 1S -0.00957 -0.04173 0.02453 0.06443 -0.04371 14 1PX -0.19942 0.04379 -0.14230 0.09758 -0.08624 15 1PY -0.13691 0.21213 -0.16265 0.02323 -0.01770 16 1PZ -0.41480 0.23288 -0.34879 0.11123 -0.00494 17 5 H 1S -0.01605 0.08846 -0.04147 -0.02631 0.01615 18 6 H 1S 0.13515 -0.07049 -0.00622 -0.00431 0.00139 19 7 H 1S 0.05478 0.10069 0.07390 -0.00241 -0.00886 20 8 Br 1S 0.01343 0.00707 -0.02483 0.04506 0.02900 21 1PX 0.23637 -0.44718 -0.12998 0.03526 0.03639 22 1PY -0.23642 0.13157 -0.25966 0.39398 0.24623 23 1PZ -0.07510 -0.15083 -0.14315 0.12951 0.09704 24 1D 0 0.00228 0.00229 -0.00058 0.00831 0.00414 25 1D+1 -0.00155 0.00616 0.00505 -0.00166 -0.00170 26 1D-1 -0.00083 0.00398 0.00908 -0.00912 -0.00755 27 1D+2 -0.00546 0.00505 -0.00890 0.01284 0.00909 28 1D-2 0.00152 0.01411 0.01034 -0.00161 -0.00375 29 9 Br 1S 0.01879 0.00082 0.01612 -0.02423 0.07026 30 1PX 0.48147 0.23290 -0.19359 0.05296 -0.37370 31 1PY 0.09435 0.18535 0.06158 -0.20290 0.42366 32 1PZ 0.07010 0.05844 0.04319 -0.03571 0.13114 33 1D 0 -0.00135 0.00101 0.00310 -0.00231 0.01197 34 1D+1 0.00150 -0.00100 0.00368 0.00118 0.00685 35 1D-1 -0.00135 -0.00345 -0.00053 0.00291 -0.00783 36 1D+2 0.00666 0.00779 -0.00979 -0.01041 0.00293 37 1D-2 -0.00104 -0.00497 0.00719 -0.00612 0.02142 38 10 H 1S 0.08783 -0.06195 -0.03751 0.05133 0.04429 21 22 23 24 25 V V V V V Eigenvalues -- 0.02752 0.13765 0.14079 0.17489 0.18012 1 1 C 1S 0.00650 0.02469 -0.24283 0.45638 -0.16752 2 1PX -0.17348 0.53050 -0.07267 -0.15228 0.19646 3 1PY -0.40564 -0.33403 0.17296 0.01922 0.12363 4 1PZ -0.23460 0.17010 -0.30456 0.06913 -0.16910 5 2 C 1S -0.12945 -0.29553 0.23784 -0.29611 -0.18996 6 1PX 0.08428 0.05249 -0.08834 0.09384 -0.08612 7 1PY 0.20889 -0.21832 0.24992 -0.18370 -0.00867 8 1PZ 0.07044 0.24964 -0.23204 -0.13719 -0.50153 9 3 C 1S 0.16038 0.09772 0.28783 0.25791 -0.19218 10 1PX -0.19494 0.05135 0.06331 -0.00267 0.02973 11 1PY -0.36577 0.17603 0.35451 0.16840 -0.14979 12 1PZ -0.23163 -0.17904 -0.29975 0.04345 -0.01972 13 4 C 1S -0.01437 0.05836 -0.22082 -0.36926 0.29538 14 1PX 0.20620 0.42838 0.21287 -0.22366 0.08344 15 1PY 0.22129 0.11871 0.39710 0.12323 -0.08609 16 1PZ 0.44615 -0.26934 -0.24841 -0.01760 0.03455 17 5 H 1S 0.02565 -0.06047 -0.08988 -0.28445 -0.13571 18 6 H 1S -0.05184 0.11032 0.03268 -0.27004 0.18404 19 7 H 1S 0.06359 0.09151 -0.06888 0.09133 -0.13042 20 8 Br 1S -0.04698 0.00473 0.01037 0.00739 -0.00771 21 1PX -0.01316 -0.00340 -0.00036 -0.00401 -0.00617 22 1PY -0.29961 -0.00345 -0.01919 -0.00745 -0.00050 23 1PZ -0.11093 0.01708 0.03063 0.00395 -0.00714 24 1D 0 -0.00501 -0.00164 -0.00461 -0.00186 0.00153 25 1D+1 -0.00131 -0.00028 -0.00058 0.00118 -0.00039 26 1D-1 0.00912 -0.00155 -0.00203 0.00023 0.00028 27 1D+2 -0.01203 -0.00112 -0.00335 -0.00138 0.00152 28 1D-2 -0.00011 0.00047 0.00068 0.00063 0.00060 29 9 Br 1S 0.01425 -0.00424 0.00888 -0.01088 -0.00371 30 1PX -0.10517 -0.01608 -0.00506 0.00378 0.00115 31 1PY 0.06356 0.02800 -0.01094 0.00328 0.00537 32 1PZ 0.02940 -0.01091 0.02321 -0.00621 0.02964 33 1D 0 0.00370 0.00358 -0.00280 0.00210 0.00045 34 1D+1 0.00378 -0.00089 0.00224 -0.00010 0.00308 35 1D-1 -0.00146 -0.00046 -0.00122 0.00111 -0.00297 36 1D+2 -0.00348 0.00086 -0.00177 0.00131 0.00065 37 1D-2 0.00559 0.00312 -0.00169 0.00074 0.00007 38 10 H 1S 0.08708 0.05335 -0.02092 0.39137 0.60042 26 27 28 29 30 V V V V V Eigenvalues -- 0.18932 0.20182 0.20733 4.10973 4.11841 1 1 C 1S 0.18095 -0.05117 -0.32723 0.00038 0.00141 2 1PX -0.17439 0.07973 -0.25174 0.00222 0.00007 3 1PY 0.02169 0.14380 -0.09645 0.00245 -0.00226 4 1PZ 0.05607 -0.19587 0.40064 -0.00052 -0.00310 5 2 C 1S -0.04350 0.08953 -0.12485 -0.00451 -0.01332 6 1PX 0.05899 -0.05249 0.04094 0.01450 0.00092 7 1PY -0.03442 0.05572 -0.02409 0.01428 0.00984 8 1PZ 0.04618 -0.06005 -0.20607 0.00388 -0.00938 9 3 C 1S -0.28693 -0.03660 0.06372 0.01227 -0.00789 10 1PX 0.28602 -0.09245 -0.00364 -0.00940 -0.00917 11 1PY 0.00246 0.00754 0.08290 -0.00402 0.00581 12 1PZ -0.43243 0.07366 -0.01462 -0.00136 -0.00292 13 4 C 1S -0.25920 -0.24552 -0.18604 0.00313 -0.00043 14 1PX -0.14024 0.33133 0.08359 -0.00231 -0.00017 15 1PY -0.00974 -0.45550 -0.04326 -0.00154 0.00024 16 1PZ 0.10017 0.08073 -0.07256 -0.00014 -0.00145 17 5 H 1S -0.02884 -0.18204 0.66328 0.00197 0.00151 18 6 H 1S 0.67265 -0.07075 -0.04387 0.00610 0.00029 19 7 H 1S 0.14910 0.69004 0.19694 0.00112 -0.00002 20 8 Br 1S -0.00672 0.00241 0.00306 -0.00345 0.00045 21 1PX -0.01222 0.00749 -0.00209 -0.00841 -0.00024 22 1PY 0.00499 0.01355 0.00028 -0.00051 -0.00031 23 1PZ 0.02307 0.00590 0.00770 -0.00001 -0.00285 24 1D 0 -0.00001 0.00027 -0.00077 -0.35210 0.08820 25 1D+1 -0.00158 -0.00050 -0.00015 0.07458 0.70050 26 1D-1 -0.00353 -0.00098 -0.00092 -0.00960 0.08334 27 1D+2 0.00152 0.00088 -0.00023 0.58697 -0.06285 28 1D-2 0.00167 -0.00091 0.00036 0.16263 0.09973 29 9 Br 1S -0.00241 0.00270 -0.00619 -0.00294 0.00054 30 1PX 0.00181 0.00366 0.00248 0.00872 0.00024 31 1PY -0.00115 -0.00168 -0.00792 0.00207 -0.00024 32 1PZ -0.00769 0.00416 0.01047 0.00049 -0.00322 33 1D 0 0.00026 -0.00109 0.00078 -0.32676 0.02556 34 1D+1 -0.00062 0.00031 0.00128 -0.00159 -0.68147 35 1D-1 0.00105 -0.00005 -0.00174 -0.03578 -0.07573 36 1D+2 0.00060 0.00025 -0.00088 0.61122 0.02723 37 1D-2 0.00002 -0.00074 0.00047 0.12955 -0.09205 38 10 H 1S -0.00796 -0.02131 0.24205 0.00205 -0.00847 31 32 33 34 35 V V V V V Eigenvalues -- 4.12225 4.15745 4.16198 4.17832 4.18291 1 1 C 1S -0.01191 0.00836 -0.00441 0.00385 0.00152 2 1PX 0.00042 0.00201 -0.00070 0.00645 0.00227 3 1PY 0.00935 -0.00482 0.00102 -0.00185 -0.00027 4 1PZ -0.00133 -0.00123 -0.00507 -0.00041 0.00164 5 2 C 1S -0.02825 0.00323 -0.02557 0.00253 0.01707 6 1PX 0.00295 0.00118 -0.01023 0.00174 0.01421 7 1PY 0.01262 0.00421 0.00422 0.00383 -0.00214 8 1PZ 0.00953 -0.01432 -0.00077 -0.01267 0.00018 9 3 C 1S -0.01178 -0.00037 -0.02814 0.00229 -0.02791 10 1PX -0.01564 -0.00012 0.00183 0.00069 0.00616 11 1PY 0.00551 0.00689 0.01119 -0.00686 0.01186 12 1PZ 0.00450 -0.01647 0.00587 0.01392 0.00571 13 4 C 1S -0.00580 0.00638 -0.00591 -0.00412 -0.00455 14 1PX -0.00373 -0.00088 0.00038 0.00219 0.00229 15 1PY 0.00510 -0.00491 0.00401 0.00370 0.00338 16 1PZ 0.00038 -0.00298 -0.00274 0.00237 -0.00214 17 5 H 1S -0.00368 0.00522 0.00088 0.00406 -0.00067 18 6 H 1S 0.00072 -0.00774 -0.00718 0.00699 -0.00810 19 7 H 1S -0.00057 0.00182 -0.00146 -0.00133 -0.00133 20 8 Br 1S 0.00048 -0.00009 0.00092 0.00002 0.00107 21 1PX -0.00029 -0.00019 0.00006 0.00025 0.00033 22 1PY -0.00248 0.00022 -0.00097 -0.00013 -0.00098 23 1PZ 0.00046 -0.00117 0.00001 0.00105 -0.00004 24 1D 0 0.04384 0.42217 -0.47047 -0.37984 -0.45852 25 1D+1 -0.10458 -0.11054 -0.01313 0.02663 -0.04922 26 1D-1 -0.01852 0.54061 0.44589 -0.51209 0.48293 27 1D+2 -0.15624 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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 1.95989 22 1PY 0.00000 1.25258 23 1PZ 0.00000 0.00000 1.87814 24 1D 0 0.00000 0.00000 0.00000 0.00105 25 1D+1 0.00000 0.00000 0.00000 0.00000 0.00031 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 0.00249 27 1D+2 0.00000 0.00298 28 1D-2 0.00000 0.00000 0.00171 29 9 Br 1S 0.00000 0.00000 0.00000 1.98743 30 1PX 0.00000 0.00000 0.00000 0.00000 1.61708 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 1.54095 32 1PZ 0.00000 1.95403 33 1D 0 0.00000 0.00000 0.00103 34 1D+1 0.00000 0.00000 0.00000 0.00093 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00126 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 0.00122 37 1D-2 0.00000 0.00326 38 10 H 1S 0.00000 0.00000 0.82004 Gross orbital populations: 1 1 1 C 1S 1.11461 2 1PX 0.99085 3 1PY 0.98398 4 1PZ 1.04803 5 2 C 1S 1.16055 6 1PX 0.90094 7 1PY 0.94479 8 1PZ 1.06496 9 3 C 1S 1.13256 10 1PX 1.04183 11 1PY 0.89867 12 1PZ 1.05167 13 4 C 1S 1.11021 14 1PX 0.99598 15 1PY 1.03958 16 1PZ 1.01861 17 5 H 1S 0.82326 18 6 H 1S 0.83505 19 7 H 1S 0.82953 20 8 Br 1S 1.98796 21 1PX 1.95989 22 1PY 1.25258 23 1PZ 1.87814 24 1D 0 0.00105 25 1D+1 0.00031 26 1D-1 0.00249 27 1D+2 0.00298 28 1D-2 0.00171 29 9 Br 1S 1.98743 30 1PX 1.61708 31 1PY 1.54095 32 1PZ 1.95403 33 1D 0 0.00103 34 1D+1 0.00093 35 1D-1 0.00126 36 1D+2 0.00122 37 1D-2 0.00326 38 10 H 1S 0.82004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137469 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.071247 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.124729 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.164381 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823257 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835048 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 0.829530 0.000000 0.000000 0.000000 8 Br 0.000000 7.087111 0.000000 0.000000 9 Br 0.000000 0.000000 7.107184 0.000000 10 H 0.000000 0.000000 0.000000 0.820044 Mulliken charges: 1 1 C -0.137469 2 C -0.071247 3 C -0.124729 4 C -0.164381 5 H 0.176743 6 H 0.164952 7 H 0.170470 8 Br -0.087111 9 Br -0.107184 10 H 0.179956 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039275 2 C 0.108708 3 C 0.040223 4 C 0.006089 8 Br -0.087111 9 Br -0.107184 APT charges: 1 1 C -0.137469 2 C -0.071247 3 C -0.124729 4 C -0.164381 5 H 0.176743 6 H 0.164952 7 H 0.170470 8 Br -0.087111 9 Br -0.107184 10 H 0.179956 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.039275 2 C 0.108708 3 C 0.040223 4 C 0.006089 8 Br -0.087111 9 Br -0.107184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4779 Y= 2.5776 Z= 0.7554 Tot= 2.7282 N-N= 1.309267934197D+02 E-N=-2.234424637400D+02 KE=-1.684465801780D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.119047 -1.056353 2 O -0.985669 -0.606716 3 O -0.974884 -0.580376 4 O -0.893905 -0.798271 5 O -0.825641 -0.764080 6 O -0.706121 -0.668012 7 O -0.632356 -0.574065 8 O -0.579967 -0.486943 9 O -0.556114 -0.451591 10 O -0.517133 -0.436783 11 O -0.483703 -0.370616 12 O -0.458330 -0.334069 13 O -0.407791 -0.256944 14 O -0.401440 -0.229435 15 O -0.394418 -0.236027 16 O -0.372223 -0.294500 17 O -0.347023 -0.277549 18 V -0.031855 -0.241060 19 V -0.020313 -0.209289 20 V -0.001161 -0.155766 21 V 0.027519 -0.205873 22 V 0.137647 -0.152248 23 V 0.140789 -0.160525 24 V 0.174895 -0.227916 25 V 0.180124 -0.210682 26 V 0.189317 -0.212330 27 V 0.201819 -0.202828 28 V 0.207329 -0.213940 29 V 4.109732 4.286169 30 V 4.118406 4.294983 31 V 4.122253 4.298028 32 V 4.157451 4.338376 33 V 4.161978 4.340858 34 V 4.178325 4.359617 35 V 4.182908 4.361804 36 V 4.222299 4.401012 37 V 4.227237 4.401014 38 V 4.237907 4.411544 Total kinetic energy from orbitals=-1.684465801780D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 62.946 -10.601 58.005 -7.811 -2.457 27.651 Calling FoFJK, ICntrl= 100147 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 -0.000002238 -0.000076779 -0.000131833 2 6 0.000063589 0.000002606 0.000040291 3 6 -0.000039723 0.000018868 -0.000034754 4 6 -0.000016802 0.000025158 0.000114297 5 1 0.000004092 0.000024078 0.000015881 6 1 -0.000042095 -0.000000032 -0.000028613 7 1 0.000013739 0.000011477 0.000011929 8 35 0.000015337 -0.000026455 0.000011311 9 35 -0.000006394 0.000006562 -0.000004041 10 1 0.000010494 0.000014517 0.000005533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131833 RMS 0.000041429 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119555 RMS 0.000045656 Search for a saddle point. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.39036 0.01120 0.01721 0.03945 0.04658 Eigenvalues --- 0.05082 0.06502 0.08436 0.08837 0.09097 Eigenvalues --- 0.09198 0.12481 0.12590 0.15915 0.20148 Eigenvalues --- 0.22806 0.24812 0.26256 0.26644 0.27015 Eigenvalues --- 0.29069 0.45750 0.59406 0.73465 Eigenvectors required to have negative eigenvalues: A10 A1 D11 R2 R1 1 -0.45487 -0.42723 -0.27922 -0.27033 0.23878 R6 D2 A11 A12 A3 1 0.23176 -0.22552 0.22197 0.22114 0.22070 RFO step: Lambda0=8.724583306D-08 Lambda=-4.05351696D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076927 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66078 0.00004 0.00000 0.00028 0.00028 2.66106 R2 2.63552 0.00009 0.00000 -0.00002 -0.00002 2.63550 R3 2.03404 0.00000 0.00000 -0.00009 -0.00009 2.03394 R4 3.60766 -0.00001 0.00000 -0.00002 -0.00002 3.60764 R5 2.05271 0.00001 0.00000 0.00002 0.00002 2.05273 R6 2.66808 -0.00001 0.00000 0.00001 0.00001 2.66809 R7 2.05560 0.00000 0.00000 0.00002 0.00002 2.05562 R8 3.61423 0.00002 0.00000 0.00018 0.00018 3.61441 R9 2.03441 0.00000 0.00000 -0.00001 -0.00001 2.03440 A1 1.79064 0.00009 0.00000 -0.00043 -0.00043 1.79022 A2 2.22222 -0.00004 0.00000 0.00025 0.00025 2.22247 A3 2.26304 -0.00005 0.00000 0.00031 0.00031 2.26335 A4 2.09408 -0.00001 0.00000 -0.00008 -0.00008 2.09400 A5 2.18857 -0.00001 0.00000 -0.00028 -0.00028 2.18829 A6 1.94420 0.00001 0.00000 0.00013 0.00013 1.94433 A7 2.12442 -0.00003 0.00000 -0.00019 -0.00019 2.12423 A8 2.15266 0.00004 0.00000 0.00032 0.00032 2.15297 A9 1.91320 -0.00002 0.00000 -0.00037 -0.00037 1.91283 A10 1.82026 0.00012 0.00000 -0.00011 -0.00011 1.82015 A11 2.25036 -0.00006 0.00000 0.00000 0.00000 2.25036 A12 2.20179 -0.00005 0.00000 0.00015 0.00015 2.20194 D1 2.50615 0.00002 0.00000 -0.00015 -0.00015 2.50600 D2 -1.02104 0.00001 0.00000 -0.00086 -0.00086 -1.02191 D3 -0.51539 -0.00003 0.00000 -0.00126 -0.00126 -0.51665 D4 2.24060 -0.00004 0.00000 -0.00197 -0.00197 2.23863 D5 -0.39659 -0.00009 0.00000 -0.00083 -0.00083 -0.39742 D6 2.59317 -0.00003 0.00000 -0.00053 -0.00053 2.59264 D7 2.62097 -0.00004 0.00000 0.00031 0.00031 2.62127 D8 -0.67246 0.00002 0.00000 0.00061 0.00061 -0.67185 D9 2.40637 0.00007 0.00000 0.00151 0.00151 2.40788 D10 -0.58899 0.00001 0.00000 0.00124 0.00124 -0.58776 D11 -1.23212 0.00006 0.00000 0.00079 0.00079 -1.23133 D12 2.05571 0.00001 0.00000 0.00052 0.00052 2.05622 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.002210 0.001800 NO RMS Displacement 0.000769 0.001200 YES Predicted change in Energy=-1.590529D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215168 1.947299 -0.538282 2 6 0 0.681717 1.069652 0.459224 3 6 0 -1.431093 1.030713 0.627924 4 6 0 -1.111591 2.156090 -0.162572 5 1 0 0.735792 2.262534 -1.425994 6 1 0 -2.004665 1.122282 1.547657 7 1 0 -1.723514 3.031340 -0.298455 8 35 0 -1.641588 -0.730906 -0.086692 9 35 0 1.920956 -0.311612 0.010918 10 1 0 0.685917 1.275080 1.525872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408173 0.000000 3 C 2.215929 2.119892 0.000000 4 C 1.394648 2.186991 1.411891 0.000000 5 H 1.076315 2.231577 3.229760 2.240622 0.000000 6 H 3.155861 2.898983 1.087787 2.188886 4.201533 7 H 2.234088 3.194907 2.224004 1.076557 2.812577 8 Br 3.290024 2.989612 1.912665 2.936222 4.050475 9 Br 2.883403 1.909080 3.663163 3.913566 3.177351 10 H 2.221309 1.086258 2.312521 2.618789 3.113047 6 7 8 9 10 6 H 0.000000 7 H 2.670520 0.000000 8 Br 2.497445 3.769091 0.000000 9 Br 4.452878 4.955119 3.588461 0.000000 10 H 2.695005 3.495422 3.470104 2.517539 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 0.239376 1.861364 -0.548637 2 6 0 0.706074 0.983797 0.448870 3 6 0 -1.406729 0.944499 0.617569 4 6 0 -1.087418 2.069930 -0.172926 5 1 0 0.759947 2.176688 -1.436348 6 1 0 -1.980317 1.035970 1.537303 7 1 0 -1.699490 2.945076 -0.308809 8 35 0 -1.616925 -0.817156 -0.097047 9 35 0 1.945548 -0.397258 0.000563 10 1 0 0.710239 1.189225 1.515517 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3706531 0.8769363 0.6716546 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 130.9299669824 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_TS_MO_pm6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000051 -0.000056 Ang= 0.01 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) = 0.127467628923 A.U. after 11 cycles NFock= 10 Conv=0.83D-08 -V/T= 1.0076 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 0.000000019 -0.000000010 -0.000000055 2 6 0.000000033 -0.000000092 0.000000030 3 6 -0.000000039 0.000000076 0.000000087 4 6 -0.000000036 -0.000000002 -0.000000079 5 1 -0.000000001 0.000000077 0.000000010 6 1 0.000000008 -0.000000013 0.000000009 7 1 -0.000000009 -0.000000001 -0.000000007 8 35 0.000000029 -0.000000011 -0.000000003 9 35 0.000000006 -0.000000009 0.000000005 10 1 -0.000000010 -0.000000015 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000092 RMS 0.000000038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000039 Search for a saddle point. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.39036 0.01120 0.01719 0.03945 0.04658 Eigenvalues --- 0.05082 0.06503 0.08436 0.08837 0.09097 Eigenvalues --- 0.09199 0.12481 0.12590 0.15916 0.20148 Eigenvalues --- 0.22806 0.24812 0.26256 0.26644 0.27015 Eigenvalues --- 0.29069 0.45750 0.59406 0.73465 Eigenvectors required to have negative eigenvalues: A10 A1 D11 R2 R1 1 0.45486 0.42720 0.27922 0.27032 -0.23879 R6 D2 A11 A12 A3 1 -0.23176 0.22552 -0.22198 -0.22115 -0.22072 RFO step: Lambda0=6.938893904D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66106 0.00000 0.00000 0.00000 0.00000 2.66106 R2 2.63550 0.00000 0.00000 0.00000 0.00000 2.63550 R3 2.03394 0.00000 0.00000 0.00000 0.00000 2.03394 R4 3.60764 0.00000 0.00000 0.00000 0.00000 3.60764 R5 2.05273 0.00000 0.00000 0.00000 0.00000 2.05273 R6 2.66809 0.00000 0.00000 0.00000 0.00000 2.66809 R7 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R8 3.61441 0.00000 0.00000 0.00000 0.00000 3.61441 R9 2.03440 0.00000 0.00000 0.00000 0.00000 2.03440 A1 1.79022 0.00000 0.00000 0.00000 0.00000 1.79022 A2 2.22247 0.00000 0.00000 0.00000 0.00000 2.22247 A3 2.26335 0.00000 0.00000 0.00000 0.00000 2.26335 A4 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A5 2.18829 0.00000 0.00000 0.00000 0.00000 2.18829 A6 1.94433 0.00000 0.00000 0.00000 0.00000 1.94433 A7 2.12423 0.00000 0.00000 0.00000 0.00000 2.12423 A8 2.15297 0.00000 0.00000 0.00000 0.00000 2.15297 A9 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A10 1.82015 0.00000 0.00000 0.00000 0.00000 1.82015 A11 2.25036 0.00000 0.00000 0.00000 0.00000 2.25035 A12 2.20194 0.00000 0.00000 0.00000 0.00000 2.20194 D1 2.50600 0.00000 0.00000 0.00000 0.00000 2.50600 D2 -1.02191 0.00000 0.00000 0.00000 0.00000 -1.02191 D3 -0.51665 0.00000 0.00000 0.00000 0.00000 -0.51665 D4 2.23863 0.00000 0.00000 0.00000 0.00000 2.23863 D5 -0.39742 0.00000 0.00000 0.00000 0.00000 -0.39742 D6 2.59264 0.00000 0.00000 0.00000 0.00000 2.59264 D7 2.62127 0.00000 0.00000 0.00000 0.00000 2.62128 D8 -0.67185 0.00000 0.00000 0.00000 0.00000 -0.67185 D9 2.40788 0.00000 0.00000 0.00000 0.00000 2.40788 D10 -0.58776 0.00000 0.00000 0.00000 0.00000 -0.58776 D11 -1.23133 0.00000 0.00000 0.00000 0.00000 -1.23133 D12 2.05622 0.00000 0.00000 0.00000 0.00000 2.05622 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-3.150367D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4082 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3946 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0763 -DE/DX = 0.0 ! ! R4 R(2,9) 1.9091 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0863 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4119 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0878 -DE/DX = 0.0 ! ! R8 R(3,8) 1.9127 -DE/DX = 0.0 ! ! R9 R(4,7) 1.0766 -DE/DX = 0.0 ! ! A1 A(2,1,4) 102.5718 -DE/DX = 0.0 ! ! A2 A(2,1,5) 127.3384 -DE/DX = 0.0 ! ! A3 A(4,1,5) 129.6804 -DE/DX = 0.0 ! ! A4 A(1,2,9) 119.9774 -DE/DX = 0.0 ! ! A5 A(1,2,10) 125.38 -DE/DX = 0.0 ! ! A6 A(9,2,10) 111.402 -DE/DX = 0.0 ! ! A7 A(4,3,6) 121.7094 -DE/DX = 0.0 ! ! A8 A(4,3,8) 123.3563 -DE/DX = 0.0 ! ! A9 A(6,3,8) 109.5971 -DE/DX = 0.0 ! ! A10 A(1,4,3) 104.287 -DE/DX = 0.0 ! ! A11 A(1,4,7) 128.9358 -DE/DX = 0.0 ! ! A12 A(3,4,7) 126.1617 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) 143.5832 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -58.551 -DE/DX = 0.0 ! ! D3 D(5,1,2,9) -29.6018 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) 128.264 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -22.7705 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) 148.5471 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 150.188 -DE/DX = 0.0 ! ! D8 D(5,1,4,7) -38.4944 -DE/DX = 0.0 ! ! D9 D(6,3,4,1) 137.9612 -DE/DX = 0.0 ! ! D10 D(6,3,4,7) -33.6761 -DE/DX = 0.0 ! ! D11 D(8,3,4,1) -70.5498 -DE/DX = 0.0 ! ! D12 D(8,3,4,7) 117.813 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215168 1.947299 -0.538282 2 6 0 0.681717 1.069652 0.459224 3 6 0 -1.431093 1.030713 0.627924 4 6 0 -1.111591 2.156090 -0.162572 5 1 0 0.735792 2.262534 -1.425994 6 1 0 -2.004665 1.122282 1.547657 7 1 0 -1.723514 3.031340 -0.298455 8 35 0 -1.641588 -0.730906 -0.086692 9 35 0 1.920956 -0.311612 0.010918 10 1 0 0.685917 1.275080 1.525872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408173 0.000000 3 C 2.215929 2.119892 0.000000 4 C 1.394648 2.186991 1.411891 0.000000 5 H 1.076315 2.231577 3.229760 2.240622 0.000000 6 H 3.155861 2.898983 1.087787 2.188886 4.201533 7 H 2.234088 3.194907 2.224004 1.076557 2.812577 8 Br 3.290024 2.989612 1.912665 2.936222 4.050475 9 Br 2.883403 1.909080 3.663163 3.913566 3.177351 10 H 2.221309 1.086258 2.312521 2.618789 3.113047 6 7 8 9 10 6 H 0.000000 7 H 2.670520 0.000000 8 Br 2.497445 3.769091 0.000000 9 Br 4.452878 4.955119 3.588461 0.000000 10 H 2.695005 3.495422 3.470104 2.517539 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 0.239376 1.861364 -0.548637 2 6 0 0.706074 0.983797 0.448870 3 6 0 -1.406729 0.944499 0.617569 4 6 0 -1.087418 2.069930 -0.172926 5 1 0 0.759947 2.176688 -1.436348 6 1 0 -1.980317 1.035970 1.537303 7 1 0 -1.699490 2.945076 -0.308809 8 35 0 -1.616925 -0.817156 -0.097047 9 35 0 1.945548 -0.397258 0.000563 10 1 0 0.710239 1.189225 1.515517 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3706531 0.8769363 0.6716546 ********************************************************************** 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 -- -1.11907 -0.98566 -0.97488 -0.89388 -0.82562 Alpha occ. eigenvalues -- -0.70613 -0.63239 -0.57992 -0.55608 -0.51719 Alpha occ. eigenvalues -- -0.48368 -0.45837 -0.40775 -0.40143 -0.39438 Alpha occ. eigenvalues -- -0.37218 -0.34709 Alpha virt. eigenvalues -- -0.03179 -0.02033 -0.00116 0.02750 0.13761 Alpha virt. eigenvalues -- 0.14077 0.17489 0.18013 0.18932 0.20181 Alpha virt. eigenvalues -- 0.20733 4.10972 4.11834 4.12218 4.15744 Alpha virt. eigenvalues -- 4.16197 4.17837 4.18296 4.22241 4.22736 Alpha virt. eigenvalues -- 4.23798 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11907 -0.98566 -0.97488 -0.89388 -0.82562 1 1 C 1S 0.48089 0.04060 -0.14041 -0.31694 -0.30669 2 1PX -0.10768 0.08844 0.02427 -0.19484 0.16530 3 1PY -0.07809 -0.04747 -0.01764 0.08016 -0.17838 4 1PZ 0.14025 0.01475 -0.01689 -0.03863 0.16850 5 2 C 1S 0.39674 0.22678 -0.01905 -0.37351 0.38946 6 1PX -0.11842 0.11822 0.03503 -0.02261 0.00726 7 1PY 0.09908 -0.08415 -0.08045 -0.11500 -0.05133 8 1PZ -0.08019 -0.03039 0.02257 0.07871 0.18277 9 3 C 1S 0.37129 -0.16408 0.13807 0.43668 0.31630 10 1PX 0.10087 0.02748 -0.04814 -0.09800 -0.01229 11 1PY 0.10374 -0.00206 -0.15618 0.14886 -0.06846 12 1PZ -0.09169 0.03010 -0.01676 -0.00850 0.14767 13 4 C 1S 0.47233 -0.12870 -0.09690 0.31567 -0.31142 14 1PX 0.13175 0.03089 -0.06088 -0.21090 -0.12197 15 1PY -0.12994 0.02948 -0.03476 -0.06735 -0.16353 16 1PZ 0.04731 -0.02220 0.01626 0.11937 0.19135 17 5 H 1S 0.13485 0.02813 -0.05311 -0.16421 -0.20236 18 6 H 1S 0.11543 -0.07066 0.06694 0.23146 0.21850 19 7 H 1S 0.13333 -0.05402 -0.04036 0.17111 -0.19331 20 8 Br 1S 0.08981 -0.27514 0.89110 -0.22859 -0.16510 21 1PX 0.03975 0.00989 0.00905 -0.01705 0.02813 22 1PY 0.12197 -0.06263 0.09834 0.12880 0.13102 23 1PZ 0.02714 -0.02227 0.04917 0.04863 0.09512 24 1D 0 -0.01564 -0.00008 -0.00135 -0.00553 -0.00162 25 1D+1 0.00227 0.00107 0.00072 -0.00102 0.00488 26 1D-1 0.00923 -0.00465 0.00743 0.01335 0.01975 27 1D+2 -0.01929 0.01339 -0.00390 -0.02141 -0.00670 28 1D-2 0.01755 0.00295 -0.00073 -0.00605 0.00458 29 9 Br 1S 0.06003 0.86617 0.30673 0.29040 -0.17925 30 1PX -0.07457 -0.08717 -0.01860 0.08873 -0.11395 31 1PY 0.07921 0.10783 0.00953 -0.11879 0.11895 32 1PZ 0.01163 0.03366 0.01106 -0.01407 0.08295 33 1D 0 -0.01354 -0.00497 -0.00103 0.01074 -0.00522 34 1D+1 -0.00311 -0.00353 -0.00146 0.00169 -0.01280 35 1D-1 0.00280 0.00431 0.00136 -0.00260 0.01405 36 1D+2 -0.00045 -0.00434 0.00525 0.00703 0.00030 37 1D-2 -0.02490 -0.01172 0.00205 0.01912 -0.01553 38 10 H 1S 0.15804 0.08499 -0.00208 -0.14041 0.28486 6 7 8 9 10 O O O O O Eigenvalues -- -0.70613 -0.63239 -0.57992 -0.55608 -0.51719 1 1 C 1S -0.29447 0.08012 0.09190 0.02176 0.03452 2 1PX -0.20686 0.23967 -0.28408 0.19151 0.21368 3 1PY 0.03057 0.21149 0.29562 -0.08118 0.16488 4 1PZ 0.21285 -0.23548 0.05666 0.40320 -0.26540 5 2 C 1S 0.20262 0.09282 -0.08760 -0.00122 -0.06359 6 1PX 0.04874 0.24305 -0.13917 -0.06996 0.08862 7 1PY -0.05825 -0.01877 0.14206 0.38094 0.10584 8 1PZ 0.31290 0.13638 0.42923 -0.22458 0.30480 9 3 C 1S -0.27635 0.02129 0.00561 -0.04289 0.06208 10 1PX 0.13698 -0.26955 0.05296 -0.07006 0.05243 11 1PY 0.17748 -0.01907 -0.16091 0.28487 0.39820 12 1PZ -0.14697 0.29918 0.29432 0.28860 -0.19683 13 4 C 1S 0.30130 0.07010 -0.06678 -0.02657 -0.03182 14 1PX -0.11276 -0.23795 0.43584 -0.01818 -0.11561 15 1PY 0.19154 0.40614 0.08535 0.12011 -0.35228 16 1PZ 0.01139 -0.06437 -0.07236 0.27811 0.24546 17 5 H 1S -0.30149 0.28278 -0.01789 -0.17272 0.29606 18 6 H 1S -0.24929 0.27114 0.15014 0.18000 -0.09576 19 7 H 1S 0.27674 0.34416 -0.15404 0.03337 -0.20976 20 8 Br 1S 0.11816 0.01945 -0.00847 0.10396 0.06871 21 1PX 0.01153 -0.10848 -0.01993 -0.15360 -0.10154 22 1PY -0.18945 -0.05970 -0.03558 -0.35274 -0.17468 23 1PZ -0.11906 0.08914 0.14727 -0.05086 -0.24621 24 1D 0 -0.00064 0.00750 0.00886 0.00801 -0.00208 25 1D+1 0.00410 -0.00197 0.00323 -0.00381 0.00028 26 1D-1 -0.01436 0.00907 0.01031 0.00064 -0.00845 27 1D+2 0.01085 0.00107 0.00112 0.00542 -0.00326 28 1D-2 0.00158 -0.01099 -0.00064 -0.00776 -0.00265 29 9 Br 1S -0.04661 -0.06394 0.09531 0.07365 0.02619 30 1PX -0.05925 -0.04642 0.21483 0.22404 0.19680 31 1PY 0.05046 0.15918 -0.25301 -0.09543 -0.03915 32 1PZ 0.12114 0.07892 0.09683 -0.16492 0.09327 33 1D 0 0.00180 0.00000 0.00977 -0.00049 0.00589 34 1D+1 -0.01116 -0.00457 -0.00699 0.00680 -0.00143 35 1D-1 0.01544 0.00483 0.00736 -0.00548 0.00347 36 1D+2 0.00121 -0.01013 0.00207 -0.00794 -0.00711 37 1D-2 -0.00249 -0.00554 0.01068 0.00503 0.00394 38 10 H 1S 0.27121 0.14791 0.25952 -0.11055 0.20011 11 12 13 14 15 O O O O O Eigenvalues -- -0.48368 -0.45837 -0.40775 -0.40143 -0.39438 1 1 C 1S 0.00406 -0.01302 -0.03139 0.05491 -0.02556 2 1PX 0.20755 0.25343 0.07115 0.07650 -0.06119 3 1PY -0.01364 -0.03802 0.15167 -0.12336 -0.13341 4 1PZ 0.14861 -0.10014 0.04385 0.03332 -0.14395 5 2 C 1S 0.03147 0.01119 -0.07865 0.00755 0.05965 6 1PX -0.01881 -0.32907 0.14930 -0.05390 -0.10774 7 1PY 0.39840 0.02499 0.01359 -0.00071 -0.04566 8 1PZ 0.08513 0.06479 -0.03608 -0.12978 0.09560 9 3 C 1S -0.01773 0.03126 0.04769 -0.02633 -0.04282 10 1PX -0.09815 0.29190 0.23391 -0.03304 -0.01941 11 1PY -0.28383 -0.05146 -0.03159 0.01780 0.04616 12 1PZ -0.32033 0.04109 -0.07281 -0.07074 -0.09224 13 4 C 1S -0.02250 -0.04579 0.04223 0.00690 0.03585 14 1PX -0.20121 -0.20510 0.04389 -0.08900 -0.09757 15 1PY 0.09057 0.16721 0.01382 -0.04360 -0.14230 16 1PZ -0.08143 0.15388 0.20160 0.00209 -0.10625 17 5 H 1S -0.01885 0.15261 0.02111 0.00004 0.03269 18 6 H 1S -0.19006 -0.08504 -0.13699 -0.05076 -0.07560 19 7 H 1S 0.14241 0.16661 -0.00859 0.01947 -0.01701 20 8 Br 1S -0.07992 -0.00571 -0.00717 -0.00122 0.00312 21 1PX -0.19164 0.51141 0.34800 -0.21018 -0.45923 22 1PY 0.45551 -0.04265 -0.14240 -0.10849 -0.23219 23 1PZ 0.02836 0.08811 0.57159 0.34238 0.57965 24 1D 0 -0.00250 -0.00130 0.00255 -0.00207 -0.00342 25 1D+1 -0.00043 0.00456 0.00250 0.00189 -0.00216 26 1D-1 -0.00053 0.00228 -0.00003 -0.00249 -0.00425 27 1D+2 -0.01202 0.00541 -0.00499 0.00079 0.00194 28 1D-2 -0.00357 0.00716 0.00463 -0.00086 0.00184 29 9 Br 1S 0.06904 0.04917 -0.01519 0.00178 0.00905 30 1PX 0.42097 -0.15737 0.34871 -0.05507 -0.14479 31 1PY -0.09040 -0.48938 0.46120 -0.32702 -0.10531 32 1PZ -0.06767 -0.15297 0.05313 0.80045 -0.47180 33 1D 0 0.00310 -0.00123 -0.00235 -0.00016 0.00280 34 1D+1 0.00184 -0.00014 -0.00085 0.00116 -0.00453 35 1D-1 0.00037 -0.00394 -0.00026 -0.00317 0.00038 36 1D+2 -0.00841 0.01076 -0.00060 -0.00088 -0.00151 37 1D-2 0.00246 0.00292 0.00425 -0.00192 -0.00295 38 10 H 1S 0.12336 0.06937 -0.07978 -0.10564 0.11317 16 17 18 19 20 O O V V V Eigenvalues -- -0.37218 -0.34709 -0.03179 -0.02033 -0.00116 1 1 C 1S 0.00057 -0.04593 -0.05021 -0.03359 0.01916 2 1PX -0.15653 0.02003 0.06209 -0.14232 -0.04090 3 1PY -0.45926 -0.09844 0.03619 -0.37834 -0.10679 4 1PZ -0.23746 -0.15719 0.01268 -0.24902 -0.04107 5 2 C 1S 0.08314 0.02632 -0.13302 0.00046 -0.29952 6 1PX -0.22490 -0.36206 0.25422 0.51628 -0.41942 7 1PY -0.00903 -0.30203 0.36685 0.16234 0.41676 8 1PZ 0.01595 -0.04358 0.00763 -0.03992 0.15990 9 3 C 1S -0.03399 0.04359 0.25161 -0.16839 -0.17465 10 1PX -0.10207 0.48430 0.53536 0.23272 -0.04090 11 1PY 0.01507 -0.05455 -0.28539 0.26750 0.22076 12 1PZ 0.12076 0.19208 0.12799 0.27231 0.11272 13 4 C 1S -0.00965 -0.04173 0.02436 0.06443 -0.04376 14 1PX -0.19962 0.04359 -0.14250 0.09737 -0.08629 15 1PY -0.13684 0.21180 -0.16251 0.02301 -0.01769 16 1PZ -0.41497 0.23216 -0.34883 0.11093 -0.00495 17 5 H 1S -0.01619 0.08845 -0.04146 -0.02643 0.01611 18 6 H 1S 0.13522 -0.07028 -0.00635 -0.00441 0.00138 19 7 H 1S 0.05477 0.10071 0.07388 -0.00227 -0.00885 20 8 Br 1S 0.01342 0.00709 -0.02492 0.04501 0.02894 21 1PX 0.23753 -0.44734 -0.12987 0.03487 0.03623 22 1PY -0.23644 0.13105 -0.26041 0.39368 0.24584 23 1PZ -0.07511 -0.15127 -0.14340 0.12926 0.09688 24 1D 0 0.00228 0.00229 -0.00060 0.00831 0.00414 25 1D+1 -0.00155 0.00615 0.00505 -0.00166 -0.00170 26 1D-1 -0.00082 0.00399 0.00911 -0.00911 -0.00754 27 1D+2 -0.00547 0.00502 -0.00893 0.01283 0.00908 28 1D-2 0.00151 0.01412 0.01032 -0.00158 -0.00374 29 9 Br 1S 0.01878 0.00085 0.01617 -0.02413 0.07029 30 1PX 0.48120 0.23330 -0.19370 0.05215 -0.37361 31 1PY 0.09389 0.18529 0.06203 -0.20236 0.42401 32 1PZ 0.06994 0.05807 0.04330 -0.03539 0.13112 33 1D 0 -0.00136 0.00102 0.00310 -0.00229 0.01198 34 1D+1 0.00150 -0.00101 0.00368 0.00120 0.00685 35 1D-1 -0.00135 -0.00345 -0.00054 0.00289 -0.00783 36 1D+2 0.00666 0.00779 -0.00977 -0.01043 0.00296 37 1D-2 -0.00104 -0.00499 0.00721 -0.00608 0.02142 38 10 H 1S 0.08788 -0.06190 -0.03756 0.05140 0.04428 21 22 23 24 25 V V V V V Eigenvalues -- 0.02750 0.13761 0.14077 0.17489 0.18013 1 1 C 1S 0.00664 0.02566 -0.24286 0.45662 -0.16699 2 1PX -0.17333 0.53076 -0.07079 -0.15260 0.19625 3 1PY -0.40553 -0.33463 0.17167 0.01925 0.12352 4 1PZ -0.23451 0.17120 -0.30401 0.06951 -0.16875 5 2 C 1S -0.12951 -0.29633 0.23672 -0.29574 -0.19056 6 1PX 0.08412 0.05288 -0.08812 0.09371 -0.08624 7 1PY 0.20856 -0.21917 0.24907 -0.18386 -0.00951 8 1PZ 0.07026 0.25075 -0.23135 -0.13639 -0.50172 9 3 C 1S 0.16040 0.09670 0.28802 0.25823 -0.19170 10 1PX -0.19481 0.05123 0.06346 -0.00279 0.02984 11 1PY -0.36590 0.17490 0.35523 0.16868 -0.14949 12 1PZ -0.23193 -0.17783 -0.30039 0.04334 -0.01953 13 4 C 1S -0.01434 0.05906 -0.22057 -0.36975 0.29484 14 1PX 0.20639 0.42738 0.21448 -0.22386 0.08320 15 1PY 0.22120 0.11734 0.39752 0.12356 -0.08597 16 1PZ 0.44619 -0.26863 -0.24925 -0.01750 0.03428 17 5 H 1S 0.02556 -0.06016 -0.08997 -0.28424 -0.13574 18 6 H 1S -0.05173 0.11020 0.03328 -0.27020 0.18353 19 7 H 1S 0.06363 0.09177 -0.06843 0.09138 -0.13022 20 8 Br 1S -0.04699 0.00470 0.01040 0.00740 -0.00769 21 1PX -0.01310 -0.00340 -0.00037 -0.00402 -0.00618 22 1PY -0.29979 -0.00334 -0.01916 -0.00746 -0.00052 23 1PZ -0.11092 0.01699 0.03072 0.00397 -0.00714 24 1D 0 -0.00502 -0.00162 -0.00462 -0.00186 0.00152 25 1D+1 -0.00132 -0.00028 -0.00058 0.00118 -0.00039 26 1D-1 0.00911 -0.00154 -0.00204 0.00023 0.00029 27 1D+2 -0.01204 -0.00111 -0.00336 -0.00138 0.00152 28 1D-2 -0.00011 0.00046 0.00068 0.00063 0.00060 29 9 Br 1S 0.01424 -0.00427 0.00887 -0.01087 -0.00373 30 1PX -0.10510 -0.01605 -0.00512 0.00378 0.00119 31 1PY 0.06364 0.02803 -0.01084 0.00327 0.00538 32 1PZ 0.02941 -0.01103 0.02319 -0.00625 0.02963 33 1D 0 0.00369 0.00359 -0.00279 0.00209 0.00045 34 1D+1 0.00378 -0.00090 0.00224 -0.00010 0.00308 35 1D-1 -0.00146 -0.00045 -0.00122 0.00111 -0.00297 36 1D+2 -0.00347 0.00087 -0.00176 0.00131 0.00066 37 1D-2 0.00560 0.00312 -0.00168 0.00074 0.00007 38 10 H 1S 0.08715 0.05330 -0.02068 0.39044 0.60113 26 27 28 29 30 V V V V V Eigenvalues -- 0.18932 0.20181 0.20733 4.10972 4.11834 1 1 C 1S 0.18088 -0.05144 -0.32706 0.00039 0.00140 2 1PX -0.17426 0.07952 -0.25190 0.00222 0.00007 3 1PY 0.02183 0.14368 -0.09683 0.00245 -0.00225 4 1PZ 0.05605 -0.19544 0.40091 -0.00052 -0.00310 5 2 C 1S -0.04349 0.08930 -0.12492 -0.00450 -0.01334 6 1PX 0.05897 -0.05243 0.04094 0.01450 0.00092 7 1PY -0.03436 0.05559 -0.02432 0.01427 0.00985 8 1PZ 0.04614 -0.06032 -0.20568 0.00387 -0.00937 9 3 C 1S -0.28705 -0.03645 0.06380 0.01227 -0.00790 10 1PX 0.28629 -0.09258 -0.00356 -0.00940 -0.00917 11 1PY 0.00253 0.00757 0.08294 -0.00402 0.00581 12 1PZ -0.43218 0.07380 -0.01464 -0.00137 -0.00292 13 4 C 1S -0.25912 -0.24565 -0.18595 0.00312 -0.00044 14 1PX -0.14014 0.33144 0.08317 -0.00231 -0.00018 15 1PY -0.01004 -0.45558 -0.04277 -0.00154 0.00025 16 1PZ 0.10029 0.08042 -0.07261 -0.00015 -0.00145 17 5 H 1S -0.02893 -0.18142 0.66355 0.00197 0.00150 18 6 H 1S 0.67269 -0.07105 -0.04384 0.00611 0.00030 19 7 H 1S 0.14928 0.69021 0.19635 0.00112 -0.00002 20 8 Br 1S -0.00671 0.00241 0.00306 -0.00346 0.00045 21 1PX -0.01221 0.00749 -0.00210 -0.00842 -0.00023 22 1PY 0.00501 0.01356 0.00028 -0.00051 -0.00031 23 1PZ 0.02305 0.00590 0.00770 -0.00002 -0.00286 24 1D 0 -0.00001 0.00027 -0.00077 -0.35197 0.08845 25 1D+1 -0.00158 -0.00050 -0.00015 0.07497 0.70030 26 1D-1 -0.00353 -0.00098 -0.00092 -0.00954 0.08342 27 1D+2 0.00152 0.00088 -0.00023 0.58685 -0.06336 28 1D-2 0.00167 -0.00091 0.00036 0.16302 0.10012 29 9 Br 1S -0.00241 0.00269 -0.00619 -0.00295 0.00055 30 1PX 0.00180 0.00367 0.00246 0.00873 0.00024 31 1PY -0.00115 -0.00169 -0.00790 0.00207 -0.00024 32 1PZ -0.00768 0.00417 0.01045 0.00049 -0.00323 33 1D 0 0.00026 -0.00109 0.00078 -0.32675 0.02551 34 1D+1 -0.00061 0.00031 0.00128 -0.00168 -0.68145 35 1D-1 0.00105 -0.00006 -0.00174 -0.03580 -0.07589 36 1D+2 0.00060 0.00025 -0.00088 0.61129 0.02719 37 1D-2 0.00002 -0.00073 0.00047 0.12946 -0.09262 38 10 H 1S -0.00794 -0.02095 0.24179 0.00206 -0.00846 31 32 33 34 35 V V V V V Eigenvalues -- 4.12218 4.15744 4.16197 4.17837 4.18296 1 1 C 1S -0.01191 0.00837 -0.00441 0.00385 0.00152 2 1PX 0.00042 0.00202 -0.00070 0.00645 0.00227 3 1PY 0.00935 -0.00482 0.00102 -0.00185 -0.00027 4 1PZ -0.00133 -0.00123 -0.00507 -0.00041 0.00164 5 2 C 1S -0.02824 0.00323 -0.02559 0.00253 0.01708 6 1PX 0.00297 0.00118 -0.01023 0.00175 0.01421 7 1PY 0.01263 0.00421 0.00423 0.00382 -0.00215 8 1PZ 0.00953 -0.01433 -0.00077 -0.01267 0.00018 9 3 C 1S -0.01177 -0.00038 -0.02813 0.00229 -0.02792 10 1PX -0.01564 -0.00012 0.00183 0.00069 0.00616 11 1PY 0.00550 0.00689 0.01119 -0.00686 0.01187 12 1PZ 0.00449 -0.01647 0.00587 0.01392 0.00571 13 4 C 1S -0.00580 0.00637 -0.00591 -0.00412 -0.00455 14 1PX -0.00373 -0.00087 0.00038 0.00219 0.00229 15 1PY 0.00509 -0.00491 0.00401 0.00370 0.00339 16 1PZ 0.00038 -0.00298 -0.00273 0.00237 -0.00213 17 5 H 1S -0.00368 0.00522 0.00088 0.00406 -0.00067 18 6 H 1S 0.00072 -0.00774 -0.00718 0.00700 -0.00810 19 7 H 1S -0.00057 0.00182 -0.00146 -0.00133 -0.00133 20 8 Br 1S 0.00048 -0.00009 0.00092 0.00002 0.00107 21 1PX -0.00029 -0.00019 0.00006 0.00025 0.00033 22 1PY -0.00249 0.00022 -0.00097 -0.00013 -0.00098 23 1PZ 0.00047 -0.00117 0.00001 0.00105 -0.00004 24 1D 0 0.04384 0.42186 -0.47049 -0.37997 -0.45870 25 1D+1 -0.10516 -0.11057 -0.01312 0.02691 -0.04918 26 1D-1 -0.01848 0.54050 0.44566 -0.51239 0.48293 27 1D+2 -0.15655 0.25704 -0.22908 -0.20652 -0.27242 28 1D-2 0.69658 0.03049 -0.00905 -0.03394 -0.08227 29 9 Br 1S 0.00087 -0.00016 0.00057 -0.00015 -0.00058 30 1PX 0.00093 0.00012 0.00049 0.00011 -0.00022 31 1PY -0.00262 0.00050 -0.00138 0.00052 0.00124 32 1PZ 0.00063 -0.00117 -0.00047 -0.00134 0.00038 33 1D 0 0.04819 0.37194 -0.46531 0.43897 0.45676 34 1D+1 0.11435 -0.05202 -0.06322 -0.10997 0.03047 35 1D-1 -0.03071 0.50440 0.48509 0.53542 -0.44844 36 1D+2 0.16519 0.22704 -0.23396 0.23339 0.23870 37 1D-2 -0.65685 0.05287 -0.12153 0.04446 0.06090 38 10 H 1S -0.00604 -0.00675 -0.00828 -0.00572 0.00492 36 37 38 V V V Eigenvalues -- 4.22241 4.22736 4.23798 1 1 C 1S 0.00205 -0.00160 -0.00269 2 1PX 0.00204 -0.00244 -0.00471 3 1PY -0.00116 0.00123 0.00129 4 1PZ 0.00085 0.00019 -0.00027 5 2 C 1S 0.01819 -0.00404 -0.01098 6 1PX 0.00584 -0.00140 -0.01104 7 1PY -0.01198 0.00094 -0.00078 8 1PZ -0.00244 0.00622 0.00025 9 3 C 1S -0.00625 0.00051 0.01829 10 1PX -0.01298 0.00213 -0.00265 11 1PY 0.00476 0.00024 -0.00833 12 1PZ 0.00148 -0.00238 -0.00400 13 4 C 1S -0.00115 0.00110 0.00455 14 1PX -0.00069 0.00056 -0.00207 15 1PY 0.00154 -0.00134 -0.00379 16 1PZ 0.00004 -0.00062 -0.00011 17 5 H 1S 0.00012 -0.00076 -0.00269 18 6 H 1S 0.00338 0.00026 0.00592 19 7 H 1S 0.00016 -0.00006 0.00125 20 8 Br 1S 0.00104 -0.00021 0.00230 21 1PX 0.00036 -0.00040 0.00849 22 1PY 0.00261 -0.00166 0.00055 23 1PZ 0.00161 0.00256 0.00025 24 1D 0 -0.07514 0.02932 -0.32419 25 1D+1 0.35367 0.59304 -0.01986 26 1D-1 0.05283 0.04140 -0.00464 27 1D+2 -0.00195 0.02461 0.62376 28 1D-2 0.58036 -0.36224 -0.01494 29 9 Br 1S -0.00152 0.00035 -0.00261 30 1PX 0.00064 -0.00033 0.00783 31 1PY -0.00232 0.00139 0.00101 32 1PZ -0.00142 -0.00223 0.00019 33 1D 0 0.12402 0.03430 0.34178 34 1D+1 0.35683 0.60618 -0.08652 35 1D-1 0.06510 0.09179 -0.03352 36 1D+2 -0.28369 0.11736 -0.53429 37 1D-2 0.54903 -0.35068 -0.30549 38 10 H 1S 0.00314 0.00083 -0.00532 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11463 2 1PX 0.05015 0.99085 3 1PY 0.05581 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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 0.90093 7 1PY 0.00000 0.94480 8 1PZ 0.00000 0.00000 1.06488 9 3 C 1S 0.00000 0.00000 0.00000 1.13255 10 1PX 0.00000 0.00000 0.00000 0.00000 1.04174 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 0.89866 12 1PZ 0.00000 1.05166 13 4 C 1S 0.00000 0.00000 1.11022 14 1PX 0.00000 0.00000 0.00000 0.99606 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03954 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 1.01862 17 5 H 1S 0.00000 0.82325 18 6 H 1S 0.00000 0.00000 0.83506 19 7 H 1S 0.00000 0.00000 0.00000 0.82953 20 8 Br 1S 0.00000 0.00000 0.00000 0.00000 1.98796 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 1.96003 22 1PY 0.00000 1.25247 23 1PZ 0.00000 0.00000 1.87819 24 1D 0 0.00000 0.00000 0.00000 0.00105 25 1D+1 0.00000 0.00000 0.00000 0.00000 0.00031 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 0.00249 27 1D+2 0.00000 0.00298 28 1D-2 0.00000 0.00000 0.00171 29 9 Br 1S 0.00000 0.00000 0.00000 1.98743 30 1PX 0.00000 0.00000 0.00000 0.00000 1.61734 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 1.54067 32 1PZ 0.00000 1.95406 33 1D 0 0.00000 0.00000 0.00103 34 1D+1 0.00000 0.00000 0.00000 0.00093 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00126 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 0.00123 37 1D-2 0.00000 0.00326 38 10 H 1S 0.00000 0.00000 0.82007 Gross orbital populations: 1 1 1 C 1S 1.11463 2 1PX 0.99085 3 1PY 0.98400 4 1PZ 1.04800 5 2 C 1S 1.16060 6 1PX 0.90093 7 1PY 0.94480 8 1PZ 1.06488 9 3 C 1S 1.13255 10 1PX 1.04174 11 1PY 0.89866 12 1PZ 1.05166 13 4 C 1S 1.11022 14 1PX 0.99606 15 1PY 1.03954 16 1PZ 1.01862 17 5 H 1S 0.82325 18 6 H 1S 0.83506 19 7 H 1S 0.82953 20 8 Br 1S 1.98796 21 1PX 1.96003 22 1PY 1.25247 23 1PZ 1.87819 24 1D 0 0.00105 25 1D+1 0.00031 26 1D-1 0.00249 27 1D+2 0.00298 28 1D-2 0.00171 29 9 Br 1S 1.98743 30 1PX 1.61734 31 1PY 1.54067 32 1PZ 1.95406 33 1D 0 0.00103 34 1D+1 0.00093 35 1D-1 0.00126 36 1D+2 0.00123 37 1D-2 0.00326 38 10 H 1S 0.82007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137479 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.071199 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.124609 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.164431 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823253 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835058 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 0.829530 0.000000 0.000000 0.000000 8 Br 0.000000 7.087177 0.000000 0.000000 9 Br 0.000000 0.000000 7.107199 0.000000 10 H 0.000000 0.000000 0.000000 0.820065 Mulliken charges: 1 1 C -0.137479 2 C -0.071199 3 C -0.124609 4 C -0.164431 5 H 0.176747 6 H 0.164942 7 H 0.170470 8 Br -0.087177 9 Br -0.107199 10 H 0.179935 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039268 2 C 0.108735 3 C 0.040334 4 C 0.006040 8 Br -0.087177 9 Br -0.107199 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4778 Y= 2.5800 Z= 0.7553 Tot= 2.7305 N-N= 1.309299669824D+02 E-N=-2.234489113363D+02 KE=-1.684468782209D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.119066 -1.056369 2 O -0.985659 -0.606677 3 O -0.974878 -0.580373 4 O -0.893878 -0.798291 5 O -0.825622 -0.764056 6 O -0.706133 -0.668035 7 O -0.632391 -0.574111 8 O -0.579921 -0.486895 9 O -0.556085 -0.451538 10 O -0.517185 -0.436840 11 O -0.483675 -0.370566 12 O -0.458369 -0.334161 13 O -0.407746 -0.256887 14 O -0.401435 -0.229451 15 O -0.394384 -0.236085 16 O -0.372180 -0.294435 17 O -0.347093 -0.277573 18 V -0.031794 -0.240932 19 V -0.020327 -0.209439 20 V -0.001159 -0.155765 21 V 0.027502 -0.205867 22 V 0.137614 -0.152315 23 V 0.140771 -0.160480 24 V 0.174888 -0.227830 25 V 0.180131 -0.210749 26 V 0.189315 -0.212354 27 V 0.201812 -0.202836 28 V 0.207326 -0.213925 29 V 4.109720 4.286129 30 V 4.118342 4.294887 31 V 4.122184 4.297930 32 V 4.157443 4.338346 33 V 4.161974 4.340830 34 V 4.178370 4.359639 35 V 4.182956 4.361829 36 V 4.222406 4.401094 37 V 4.227358 4.401102 38 V 4.237983 4.411585 Total kinetic energy from orbitals=-1.684468782209D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RPM6|ZDO|C4H4Br2|KK3015|23-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integ ral=grid=ultrafine pop=full||Title Card Required||0,1|C,0.215168111,1. 9472989552,-0.5382822897|C,0.6817166259,1.0696524132,0.4592240243|C,-1 .4310929346,1.030713331,0.6279238515|C,-1.1115913308,2.1560899562,-0.1 625719814|H,0.7357917306,2.2625341363,-1.4259936254|H,-2.0046650774,1. 1222819613,1.5476573381|H,-1.7235142406,3.0313396381,-0.2984548129|Br, -1.6415876476,-0.7309062976,-0.0866920404|Br,1.9209557204,-0.311612429 8,0.0109177402|H,0.685916643,1.275080036,1.5258717958||Version=EM64W-G 09RevD.01|State=1-A|HF=0.1274676|RMSD=8.311e-009|RMSF=3.839e-008|Dipol e=-0.187821,1.0151002,0.2971677|PG=C01 [X(C4H4Br2)]||@ SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 13:10:33 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=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; 1/5=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_TS_MO_pm6_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.215168111,1.9472989552,-0.5382822897 C,0,0.6817166259,1.0696524132,0.4592240243 C,0,-1.4310929346,1.030713331,0.6279238515 C,0,-1.1115913308,2.1560899562,-0.1625719814 H,0,0.7357917306,2.2625341363,-1.4259936254 H,0,-2.0046650774,1.1222819613,1.5476573381 H,0,-1.7235142406,3.0313396381,-0.2984548129 Br,0,-1.6415876476,-0.7309062976,-0.0866920404 Br,0,1.9209557204,-0.3116124298,0.0109177402 H,0,0.685916643,1.275080036,1.5258717958 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4082 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3946 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0763 calculate D2E/DX2 analytically ! ! R4 R(2,9) 1.9091 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0863 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4119 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.0878 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.9127 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.0766 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 102.5718 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 127.3384 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 129.6804 calculate D2E/DX2 analytically ! ! A4 A(1,2,9) 119.9774 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 125.38 calculate D2E/DX2 analytically ! ! A6 A(9,2,10) 111.402 calculate D2E/DX2 analytically ! ! A7 A(4,3,6) 121.7094 calculate D2E/DX2 analytically ! ! A8 A(4,3,8) 123.3563 calculate D2E/DX2 analytically ! ! A9 A(6,3,8) 109.5971 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 104.287 calculate D2E/DX2 analytically ! ! A11 A(1,4,7) 128.9358 calculate D2E/DX2 analytically ! ! A12 A(3,4,7) 126.1617 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) 143.5832 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -58.551 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,9) -29.6018 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) 128.264 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -22.7705 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) 148.5471 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 150.188 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,7) -38.4944 calculate D2E/DX2 analytically ! ! D9 D(6,3,4,1) 137.9612 calculate D2E/DX2 analytically ! ! D10 D(6,3,4,7) -33.6761 calculate D2E/DX2 analytically ! ! D11 D(8,3,4,1) -70.5498 calculate D2E/DX2 analytically ! ! D12 D(8,3,4,7) 117.813 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215168 1.947299 -0.538282 2 6 0 0.681717 1.069652 0.459224 3 6 0 -1.431093 1.030713 0.627924 4 6 0 -1.111591 2.156090 -0.162572 5 1 0 0.735792 2.262534 -1.425994 6 1 0 -2.004665 1.122282 1.547657 7 1 0 -1.723514 3.031340 -0.298455 8 35 0 -1.641588 -0.730906 -0.086692 9 35 0 1.920956 -0.311612 0.010918 10 1 0 0.685917 1.275080 1.525872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408173 0.000000 3 C 2.215929 2.119892 0.000000 4 C 1.394648 2.186991 1.411891 0.000000 5 H 1.076315 2.231577 3.229760 2.240622 0.000000 6 H 3.155861 2.898983 1.087787 2.188886 4.201533 7 H 2.234088 3.194907 2.224004 1.076557 2.812577 8 Br 3.290024 2.989612 1.912665 2.936222 4.050475 9 Br 2.883403 1.909080 3.663163 3.913566 3.177351 10 H 2.221309 1.086258 2.312521 2.618789 3.113047 6 7 8 9 10 6 H 0.000000 7 H 2.670520 0.000000 8 Br 2.497445 3.769091 0.000000 9 Br 4.452878 4.955119 3.588461 0.000000 10 H 2.695005 3.495422 3.470104 2.517539 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 0.239376 1.861364 -0.548637 2 6 0 0.706074 0.983797 0.448870 3 6 0 -1.406729 0.944499 0.617569 4 6 0 -1.087418 2.069930 -0.172926 5 1 0 0.759947 2.176688 -1.436348 6 1 0 -1.980317 1.035970 1.537303 7 1 0 -1.699490 2.945076 -0.308809 8 35 0 -1.616925 -0.817156 -0.097047 9 35 0 1.945548 -0.397258 0.000563 10 1 0 0.710239 1.189225 1.515517 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3706531 0.8769363 0.6716546 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.452355936949 3.517468244142 -1.036773294767 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 1.334286411795 1.859106340277 0.848240454678 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 -2.658332478514 1.784844308696 1.167036926647 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 -2.054923000383 3.911600398407 -0.326783706640 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 1.436090848484 4.113343421696 -2.714304604272 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 -3.742256107336 1.957699926399 2.905081331643 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 -3.211570495273 5.565386254291 -0.583565044385 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 -3.055544670134 -1.544201822609 -0.183391399294 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 3.676552017180 -0.750708319702 0.001064353996 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 1.342157388451 2.247309629385 2.863912622926 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 130.9299669824 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_TS_MO_pm6_2.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) = 0.127467628923 A.U. after 2 cycles NFock= 1 Conv=0.22D-08 -V/T= 1.0076 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=3.20D-01 Max=3.10D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.48D-02 Max=3.47D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=1.34D-02 Max=1.20D-01 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=3.91D-03 Max=2.53D-02 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=1.29D-03 Max=8.84D-03 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=2.50D-04 Max=9.48D-04 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=4.66D-05 Max=3.37D-04 NDo= 33 LinEq1: Iter= 7 NonCon= 33 RMS=1.28D-05 Max=9.49D-05 NDo= 33 LinEq1: Iter= 8 NonCon= 33 RMS=2.94D-06 Max=2.20D-05 NDo= 33 LinEq1: Iter= 9 NonCon= 21 RMS=7.71D-07 Max=5.17D-06 NDo= 33 LinEq1: Iter= 10 NonCon= 4 RMS=2.14D-07 Max=1.37D-06 NDo= 33 LinEq1: Iter= 11 NonCon= 3 RMS=4.28D-08 Max=2.51D-07 NDo= 33 LinEq1: Iter= 12 NonCon= 0 RMS=7.15D-09 Max=4.34D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 64.11 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 -- -1.11907 -0.98566 -0.97488 -0.89388 -0.82562 Alpha occ. eigenvalues -- -0.70613 -0.63239 -0.57992 -0.55608 -0.51719 Alpha occ. eigenvalues -- -0.48368 -0.45837 -0.40775 -0.40143 -0.39438 Alpha occ. eigenvalues -- -0.37218 -0.34709 Alpha virt. eigenvalues -- -0.03179 -0.02033 -0.00116 0.02750 0.13761 Alpha virt. eigenvalues -- 0.14077 0.17489 0.18013 0.18932 0.20181 Alpha virt. eigenvalues -- 0.20733 4.10972 4.11834 4.12218 4.15744 Alpha virt. eigenvalues -- 4.16197 4.17837 4.18296 4.22241 4.22736 Alpha virt. eigenvalues -- 4.23798 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11907 -0.98566 -0.97488 -0.89388 -0.82562 1 1 C 1S 0.48089 0.04060 -0.14041 -0.31694 -0.30669 2 1PX -0.10768 0.08844 0.02427 -0.19484 0.16530 3 1PY -0.07809 -0.04747 -0.01764 0.08016 -0.17838 4 1PZ 0.14025 0.01475 -0.01689 -0.03863 0.16850 5 2 C 1S 0.39674 0.22678 -0.01905 -0.37351 0.38946 6 1PX -0.11842 0.11822 0.03503 -0.02261 0.00726 7 1PY 0.09908 -0.08415 -0.08045 -0.11500 -0.05133 8 1PZ -0.08019 -0.03039 0.02257 0.07871 0.18277 9 3 C 1S 0.37129 -0.16408 0.13807 0.43668 0.31630 10 1PX 0.10087 0.02748 -0.04814 -0.09800 -0.01229 11 1PY 0.10374 -0.00206 -0.15618 0.14886 -0.06846 12 1PZ -0.09169 0.03010 -0.01676 -0.00850 0.14767 13 4 C 1S 0.47233 -0.12870 -0.09690 0.31567 -0.31142 14 1PX 0.13175 0.03089 -0.06088 -0.21090 -0.12197 15 1PY -0.12994 0.02948 -0.03476 -0.06735 -0.16353 16 1PZ 0.04731 -0.02220 0.01626 0.11937 0.19135 17 5 H 1S 0.13485 0.02813 -0.05311 -0.16421 -0.20236 18 6 H 1S 0.11543 -0.07066 0.06694 0.23146 0.21850 19 7 H 1S 0.13333 -0.05402 -0.04036 0.17111 -0.19331 20 8 Br 1S 0.08981 -0.27514 0.89110 -0.22859 -0.16510 21 1PX 0.03975 0.00989 0.00905 -0.01705 0.02813 22 1PY 0.12197 -0.06263 0.09834 0.12880 0.13102 23 1PZ 0.02714 -0.02227 0.04917 0.04863 0.09512 24 1D 0 -0.01564 -0.00008 -0.00135 -0.00553 -0.00162 25 1D+1 0.00227 0.00107 0.00072 -0.00102 0.00488 26 1D-1 0.00923 -0.00465 0.00743 0.01335 0.01975 27 1D+2 -0.01929 0.01339 -0.00390 -0.02141 -0.00670 28 1D-2 0.01755 0.00295 -0.00073 -0.00605 0.00458 29 9 Br 1S 0.06003 0.86617 0.30673 0.29040 -0.17925 30 1PX -0.07457 -0.08717 -0.01860 0.08873 -0.11395 31 1PY 0.07921 0.10783 0.00953 -0.11879 0.11895 32 1PZ 0.01163 0.03366 0.01106 -0.01407 0.08295 33 1D 0 -0.01354 -0.00497 -0.00103 0.01074 -0.00522 34 1D+1 -0.00311 -0.00353 -0.00146 0.00169 -0.01280 35 1D-1 0.00280 0.00431 0.00136 -0.00260 0.01405 36 1D+2 -0.00045 -0.00434 0.00525 0.00703 0.00030 37 1D-2 -0.02490 -0.01172 0.00205 0.01912 -0.01553 38 10 H 1S 0.15804 0.08499 -0.00208 -0.14041 0.28486 6 7 8 9 10 O O O O O Eigenvalues -- -0.70613 -0.63239 -0.57992 -0.55608 -0.51719 1 1 C 1S -0.29447 0.08012 0.09190 0.02176 0.03452 2 1PX -0.20686 0.23967 -0.28408 0.19151 0.21368 3 1PY 0.03057 0.21149 0.29562 -0.08118 0.16488 4 1PZ 0.21285 -0.23548 0.05666 0.40320 -0.26540 5 2 C 1S 0.20262 0.09282 -0.08760 -0.00122 -0.06359 6 1PX 0.04874 0.24305 -0.13917 -0.06996 0.08862 7 1PY -0.05825 -0.01877 0.14206 0.38094 0.10584 8 1PZ 0.31290 0.13638 0.42923 -0.22458 0.30480 9 3 C 1S -0.27635 0.02129 0.00561 -0.04289 0.06208 10 1PX 0.13698 -0.26955 0.05296 -0.07006 0.05243 11 1PY 0.17748 -0.01907 -0.16091 0.28487 0.39820 12 1PZ -0.14697 0.29918 0.29432 0.28860 -0.19683 13 4 C 1S 0.30130 0.07010 -0.06678 -0.02657 -0.03182 14 1PX -0.11276 -0.23795 0.43584 -0.01818 -0.11561 15 1PY 0.19154 0.40614 0.08535 0.12011 -0.35228 16 1PZ 0.01139 -0.06437 -0.07236 0.27811 0.24546 17 5 H 1S -0.30149 0.28278 -0.01789 -0.17272 0.29606 18 6 H 1S -0.24929 0.27114 0.15014 0.18000 -0.09576 19 7 H 1S 0.27674 0.34416 -0.15404 0.03337 -0.20976 20 8 Br 1S 0.11816 0.01945 -0.00847 0.10396 0.06871 21 1PX 0.01153 -0.10848 -0.01993 -0.15360 -0.10154 22 1PY -0.18945 -0.05970 -0.03558 -0.35274 -0.17468 23 1PZ -0.11906 0.08914 0.14727 -0.05086 -0.24621 24 1D 0 -0.00064 0.00750 0.00886 0.00801 -0.00208 25 1D+1 0.00410 -0.00197 0.00323 -0.00381 0.00028 26 1D-1 -0.01436 0.00907 0.01031 0.00064 -0.00845 27 1D+2 0.01085 0.00107 0.00112 0.00542 -0.00326 28 1D-2 0.00158 -0.01099 -0.00064 -0.00776 -0.00265 29 9 Br 1S -0.04661 -0.06394 0.09531 0.07365 0.02619 30 1PX -0.05925 -0.04642 0.21483 0.22404 0.19680 31 1PY 0.05046 0.15918 -0.25301 -0.09543 -0.03915 32 1PZ 0.12114 0.07892 0.09683 -0.16492 0.09327 33 1D 0 0.00180 0.00000 0.00977 -0.00049 0.00589 34 1D+1 -0.01116 -0.00457 -0.00699 0.00680 -0.00143 35 1D-1 0.01544 0.00483 0.00736 -0.00548 0.00347 36 1D+2 0.00121 -0.01013 0.00207 -0.00794 -0.00711 37 1D-2 -0.00249 -0.00554 0.01068 0.00503 0.00394 38 10 H 1S 0.27121 0.14791 0.25952 -0.11055 0.20011 11 12 13 14 15 O O O O O Eigenvalues -- -0.48368 -0.45837 -0.40775 -0.40143 -0.39438 1 1 C 1S 0.00406 -0.01302 -0.03139 0.05491 -0.02556 2 1PX 0.20755 0.25343 0.07115 0.07650 -0.06119 3 1PY -0.01364 -0.03802 0.15167 -0.12336 -0.13341 4 1PZ 0.14861 -0.10014 0.04385 0.03332 -0.14395 5 2 C 1S 0.03147 0.01119 -0.07865 0.00755 0.05965 6 1PX -0.01881 -0.32907 0.14930 -0.05390 -0.10774 7 1PY 0.39840 0.02499 0.01359 -0.00071 -0.04566 8 1PZ 0.08513 0.06479 -0.03608 -0.12978 0.09560 9 3 C 1S -0.01773 0.03126 0.04769 -0.02633 -0.04282 10 1PX -0.09815 0.29190 0.23391 -0.03304 -0.01941 11 1PY -0.28383 -0.05146 -0.03159 0.01780 0.04616 12 1PZ -0.32033 0.04109 -0.07281 -0.07074 -0.09224 13 4 C 1S -0.02250 -0.04579 0.04223 0.00690 0.03585 14 1PX -0.20121 -0.20510 0.04389 -0.08900 -0.09757 15 1PY 0.09057 0.16721 0.01382 -0.04360 -0.14230 16 1PZ -0.08143 0.15388 0.20160 0.00209 -0.10625 17 5 H 1S -0.01885 0.15261 0.02111 0.00004 0.03269 18 6 H 1S -0.19006 -0.08504 -0.13699 -0.05076 -0.07560 19 7 H 1S 0.14241 0.16661 -0.00859 0.01947 -0.01701 20 8 Br 1S -0.07992 -0.00571 -0.00717 -0.00122 0.00312 21 1PX -0.19164 0.51141 0.34800 -0.21018 -0.45923 22 1PY 0.45551 -0.04265 -0.14240 -0.10849 -0.23219 23 1PZ 0.02836 0.08811 0.57159 0.34238 0.57965 24 1D 0 -0.00250 -0.00130 0.00255 -0.00207 -0.00342 25 1D+1 -0.00043 0.00456 0.00250 0.00189 -0.00216 26 1D-1 -0.00053 0.00228 -0.00003 -0.00249 -0.00425 27 1D+2 -0.01202 0.00541 -0.00499 0.00079 0.00194 28 1D-2 -0.00357 0.00716 0.00463 -0.00086 0.00184 29 9 Br 1S 0.06904 0.04917 -0.01519 0.00178 0.00905 30 1PX 0.42097 -0.15737 0.34871 -0.05507 -0.14479 31 1PY -0.09040 -0.48938 0.46120 -0.32702 -0.10531 32 1PZ -0.06767 -0.15297 0.05313 0.80045 -0.47180 33 1D 0 0.00310 -0.00123 -0.00235 -0.00016 0.00280 34 1D+1 0.00184 -0.00014 -0.00085 0.00116 -0.00453 35 1D-1 0.00037 -0.00394 -0.00026 -0.00317 0.00038 36 1D+2 -0.00841 0.01076 -0.00060 -0.00088 -0.00151 37 1D-2 0.00246 0.00292 0.00425 -0.00192 -0.00295 38 10 H 1S 0.12336 0.06937 -0.07978 -0.10564 0.11317 16 17 18 19 20 O O V V V Eigenvalues -- -0.37218 -0.34709 -0.03179 -0.02033 -0.00116 1 1 C 1S 0.00057 -0.04593 -0.05021 -0.03359 0.01916 2 1PX -0.15653 0.02003 0.06209 -0.14232 -0.04090 3 1PY -0.45926 -0.09844 0.03619 -0.37834 -0.10679 4 1PZ -0.23746 -0.15719 0.01268 -0.24902 -0.04107 5 2 C 1S 0.08314 0.02632 -0.13302 0.00046 -0.29952 6 1PX -0.22490 -0.36206 0.25422 0.51628 -0.41942 7 1PY -0.00903 -0.30203 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0.01427 0.00985 8 1PZ 0.04614 -0.06032 -0.20568 0.00387 -0.00937 9 3 C 1S -0.28705 -0.03645 0.06380 0.01227 -0.00790 10 1PX 0.28629 -0.09258 -0.00356 -0.00940 -0.00917 11 1PY 0.00253 0.00757 0.08294 -0.00402 0.00581 12 1PZ -0.43218 0.07380 -0.01464 -0.00137 -0.00292 13 4 C 1S -0.25912 -0.24565 -0.18595 0.00312 -0.00044 14 1PX -0.14014 0.33144 0.08317 -0.00231 -0.00018 15 1PY -0.01004 -0.45558 -0.04277 -0.00154 0.00025 16 1PZ 0.10029 0.08042 -0.07261 -0.00015 -0.00145 17 5 H 1S -0.02893 -0.18142 0.66355 0.00197 0.00150 18 6 H 1S 0.67269 -0.07105 -0.04384 0.00611 0.00030 19 7 H 1S 0.14928 0.69021 0.19635 0.00112 -0.00002 20 8 Br 1S -0.00671 0.00241 0.00306 -0.00346 0.00045 21 1PX -0.01221 0.00749 -0.00210 -0.00842 -0.00023 22 1PY 0.00501 0.01356 0.00028 -0.00051 -0.00031 23 1PZ 0.02305 0.00590 0.00770 -0.00002 -0.00286 24 1D 0 -0.00001 0.00027 -0.00077 -0.35197 0.08845 25 1D+1 -0.00158 -0.00050 -0.00015 0.07497 0.70030 26 1D-1 -0.00353 -0.00098 -0.00092 -0.00954 0.08342 27 1D+2 0.00152 0.00088 -0.00023 0.58685 -0.06336 28 1D-2 0.00167 -0.00091 0.00036 0.16302 0.10012 29 9 Br 1S -0.00241 0.00269 -0.00619 -0.00295 0.00055 30 1PX 0.00180 0.00367 0.00246 0.00873 0.00024 31 1PY -0.00115 -0.00169 -0.00790 0.00207 -0.00024 32 1PZ -0.00768 0.00417 0.01045 0.00049 -0.00323 33 1D 0 0.00026 -0.00109 0.00078 -0.32675 0.02551 34 1D+1 -0.00061 0.00031 0.00128 -0.00168 -0.68145 35 1D-1 0.00105 -0.00006 -0.00174 -0.03580 -0.07589 36 1D+2 0.00060 0.00025 -0.00088 0.61129 0.02719 37 1D-2 0.00002 -0.00073 0.00047 0.12946 -0.09262 38 10 H 1S -0.00794 -0.02095 0.24179 0.00206 -0.00846 31 32 33 34 35 V V V V V Eigenvalues -- 4.12218 4.15744 4.16197 4.17837 4.18296 1 1 C 1S -0.01191 0.00837 -0.00441 0.00385 0.00152 2 1PX 0.00042 0.00202 -0.00070 0.00645 0.00227 3 1PY 0.00935 -0.00482 0.00102 -0.00185 -0.00027 4 1PZ -0.00133 -0.00123 -0.00507 -0.00041 0.00164 5 2 C 1S -0.02824 0.00323 -0.02559 0.00253 0.01708 6 1PX 0.00297 0.00118 -0.01023 0.00175 0.01421 7 1PY 0.01263 0.00421 0.00423 0.00382 -0.00215 8 1PZ 0.00953 -0.01433 -0.00077 -0.01267 0.00018 9 3 C 1S -0.01177 -0.00038 -0.02813 0.00229 -0.02792 10 1PX -0.01564 -0.00012 0.00183 0.00069 0.00616 11 1PY 0.00550 0.00689 0.01119 -0.00686 0.01187 12 1PZ 0.00449 -0.01647 0.00587 0.01392 0.00571 13 4 C 1S -0.00580 0.00637 -0.00591 -0.00412 -0.00455 14 1PX -0.00373 -0.00087 0.00038 0.00219 0.00229 15 1PY 0.00509 -0.00491 0.00401 0.00370 0.00339 16 1PZ 0.00038 -0.00298 -0.00273 0.00237 -0.00213 17 5 H 1S -0.00368 0.00522 0.00088 0.00406 -0.00067 18 6 H 1S 0.00072 -0.00774 -0.00718 0.00700 -0.00810 19 7 H 1S -0.00057 0.00182 -0.00146 -0.00133 -0.00133 20 8 Br 1S 0.00048 -0.00009 0.00092 0.00002 0.00107 21 1PX -0.00029 -0.00019 0.00006 0.00025 0.00033 22 1PY -0.00249 0.00022 -0.00097 -0.00013 -0.00098 23 1PZ 0.00047 -0.00117 0.00001 0.00105 -0.00004 24 1D 0 0.04384 0.42186 -0.47049 -0.37997 -0.45870 25 1D+1 -0.10516 -0.11057 -0.01312 0.02691 -0.04918 26 1D-1 -0.01848 0.54050 0.44566 -0.51239 0.48293 27 1D+2 -0.15655 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25 1D+1 -0.00342 0.00070 -0.00081 0.00248 0.00237 26 1D-1 -0.01512 0.02579 -0.00449 0.00185 0.00230 27 1D+2 0.00173 0.01439 -0.02434 0.00974 0.02246 28 1D-2 -0.00428 -0.00465 0.00817 0.01087 -0.00646 29 9 Br 1S 0.00020 0.00168 0.00528 0.00972 0.00039 30 1PX -0.04238 0.04876 -0.02772 -0.07130 -0.02131 31 1PY 0.00286 0.03071 0.04871 0.08735 0.01630 32 1PZ 0.00393 -0.00300 0.00616 0.01483 0.00266 33 1D 0 0.00198 0.00094 -0.00193 -0.00109 0.00175 34 1D+1 0.00208 -0.00290 0.00020 -0.00054 -0.00127 35 1D-1 0.00048 0.00025 0.00057 0.00071 0.00034 36 1D+2 -0.00682 0.00399 0.00229 0.00161 -0.00182 37 1D-2 0.00216 0.00062 -0.00319 -0.00131 0.00366 38 10 H 1S -0.00027 0.01149 -0.00411 -0.03957 -0.03929 16 17 18 19 20 16 1PZ 1.01862 17 5 H 1S 0.00783 0.82325 18 6 H 1S -0.03355 -0.01133 0.83506 19 7 H 1S -0.08994 0.01685 0.00347 0.82953 20 8 Br 1S 0.02476 0.00279 0.00990 0.00506 1.98796 21 1PX -0.08708 -0.00898 0.01539 0.01549 -0.01322 22 1PY -0.01378 0.00321 -0.03819 0.06166 -0.09030 23 1PZ -0.00819 -0.00134 -0.04299 0.01807 -0.03555 24 1D 0 -0.00137 -0.00139 0.00478 -0.00227 -0.00029 25 1D+1 0.00681 -0.00075 -0.00388 0.00031 0.00005 26 1D-1 0.00949 -0.00157 0.03555 -0.00062 0.00067 27 1D+2 -0.00078 -0.00098 -0.01917 -0.00404 -0.00065 28 1D-2 0.00730 0.00416 -0.00939 -0.00112 0.00015 29 9 Br 1S 0.00577 0.00001 0.00027 -0.00060 0.00019 30 1PX -0.06833 0.00190 -0.00824 0.03087 -0.00237 31 1PY 0.04434 -0.00794 -0.00065 -0.01073 0.00280 32 1PZ 0.01888 -0.00943 0.00139 -0.00149 0.00051 33 1D 0 -0.00011 -0.00320 -0.00038 -0.00134 -0.00421 34 1D+1 -0.00169 0.00426 -0.00084 -0.00027 0.00047 35 1D-1 0.00024 -0.00864 0.00064 -0.00055 0.00007 36 1D+2 -0.00192 -0.00671 0.00018 0.00125 0.00708 37 1D-2 0.00207 -0.00907 -0.00079 -0.00228 0.00202 38 10 H 1S -0.08415 0.05271 0.01772 0.00441 0.00109 21 22 23 24 25 21 1PX 1.96003 22 1PY -0.12097 1.25247 23 1PZ -0.05561 -0.28965 1.87819 24 1D 0 -0.00076 -0.01346 -0.00138 0.00105 25 1D+1 0.00355 0.00406 0.00164 -0.00009 0.00031 26 1D-1 0.00374 0.02232 0.01129 -0.00009 0.00019 27 1D+2 -0.00456 -0.02859 -0.00972 0.00099 0.00007 28 1D-2 0.00595 0.00771 0.00400 -0.00070 0.00050 29 9 Br 1S 0.00088 0.00151 0.00023 -0.00415 0.00040 30 1PX -0.02969 -0.02162 -0.01928 0.01231 -0.00062 31 1PY 0.00143 0.02120 0.00203 0.00232 -0.00001 32 1PZ 0.00504 0.00429 0.00225 0.00071 0.00809 33 1D 0 -0.01139 -0.00134 -0.00066 0.00042 -0.00008 34 1D+1 0.00194 0.00026 -0.00790 0.00008 -0.00032 35 1D-1 0.00028 0.00012 -0.00075 -0.00003 0.00028 36 1D+2 0.01754 0.00343 -0.00072 -0.00020 0.00029 37 1D-2 0.00716 -0.00567 0.00102 0.00079 -0.00030 38 10 H 1S -0.00210 -0.02306 -0.01153 -0.00188 0.00644 26 27 28 29 30 26 1D-1 0.00249 27 1D+2 -0.00152 0.00298 28 1D-2 0.00022 -0.00020 0.00171 29 9 Br 1S 0.00012 0.00701 0.00165 1.98743 30 1PX 0.00067 -0.02021 -0.00361 0.06445 1.61734 31 1PY 0.00058 -0.00449 0.00820 -0.07273 0.37611 32 1PZ 0.00088 -0.00083 -0.00036 -0.02273 0.12442 33 1D 0 -0.00011 0.00000 -0.00074 -0.00045 0.01183 34 1D+1 -0.00036 -0.00013 -0.00035 -0.00035 0.00874 35 1D-1 0.00022 0.00013 0.00013 0.00043 -0.00638 36 1D+2 0.00037 -0.00015 0.00070 -0.00019 -0.00317 37 1D-2 -0.00029 -0.00012 -0.00141 -0.00105 0.02368 38 10 H 1S 0.00544 -0.00007 0.00678 0.01188 0.02767 31 32 33 34 35 31 1PY 1.54067 32 1PZ -0.13363 1.95406 33 1D 0 -0.01405 -0.00152 0.00103 34 1D+1 -0.00583 -0.00389 0.00008 0.00093 35 1D-1 0.00951 0.00628 -0.00007 -0.00100 0.00126 36 1D+2 -0.00912 -0.00031 0.00007 -0.00003 -0.00020 37 1D-2 -0.02291 -0.00656 0.00157 0.00074 -0.00075 38 10 H 1S -0.03195 -0.04353 -0.00133 -0.02277 0.02711 36 37 38 36 1D+2 0.00123 37 1D-2 0.00036 0.00326 38 10 H 1S -0.00550 -0.02056 0.82007 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11463 2 1PX 0.00000 0.99085 3 1PY 0.00000 0.00000 0.98400 4 1PZ 0.00000 0.00000 0.00000 1.04800 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.16060 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 0.90093 7 1PY 0.00000 0.94480 8 1PZ 0.00000 0.00000 1.06488 9 3 C 1S 0.00000 0.00000 0.00000 1.13255 10 1PX 0.00000 0.00000 0.00000 0.00000 1.04174 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 0.89866 12 1PZ 0.00000 1.05166 13 4 C 1S 0.00000 0.00000 1.11022 14 1PX 0.00000 0.00000 0.00000 0.99606 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03954 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 1.01862 17 5 H 1S 0.00000 0.82325 18 6 H 1S 0.00000 0.00000 0.83506 19 7 H 1S 0.00000 0.00000 0.00000 0.82953 20 8 Br 1S 0.00000 0.00000 0.00000 0.00000 1.98796 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 1.96003 22 1PY 0.00000 1.25247 23 1PZ 0.00000 0.00000 1.87819 24 1D 0 0.00000 0.00000 0.00000 0.00105 25 1D+1 0.00000 0.00000 0.00000 0.00000 0.00031 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 0.00249 27 1D+2 0.00000 0.00298 28 1D-2 0.00000 0.00000 0.00171 29 9 Br 1S 0.00000 0.00000 0.00000 1.98743 30 1PX 0.00000 0.00000 0.00000 0.00000 1.61734 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 1.54067 32 1PZ 0.00000 1.95406 33 1D 0 0.00000 0.00000 0.00103 34 1D+1 0.00000 0.00000 0.00000 0.00093 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00126 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 0.00123 37 1D-2 0.00000 0.00326 38 10 H 1S 0.00000 0.00000 0.82007 Gross orbital populations: 1 1 1 C 1S 1.11463 2 1PX 0.99085 3 1PY 0.98400 4 1PZ 1.04800 5 2 C 1S 1.16060 6 1PX 0.90093 7 1PY 0.94480 8 1PZ 1.06488 9 3 C 1S 1.13255 10 1PX 1.04174 11 1PY 0.89866 12 1PZ 1.05166 13 4 C 1S 1.11022 14 1PX 0.99606 15 1PY 1.03954 16 1PZ 1.01862 17 5 H 1S 0.82325 18 6 H 1S 0.83506 19 7 H 1S 0.82953 20 8 Br 1S 1.98796 21 1PX 1.96003 22 1PY 1.25247 23 1PZ 1.87819 24 1D 0 0.00105 25 1D+1 0.00031 26 1D-1 0.00249 27 1D+2 0.00298 28 1D-2 0.00171 29 9 Br 1S 1.98743 30 1PX 1.61734 31 1PY 1.54067 32 1PZ 1.95406 33 1D 0 0.00103 34 1D+1 0.00093 35 1D-1 0.00126 36 1D+2 0.00123 37 1D-2 0.00326 38 10 H 1S 0.82007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137479 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.071199 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.124609 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.164431 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.823253 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.835058 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 0.829530 0.000000 0.000000 0.000000 8 Br 0.000000 7.087177 0.000000 0.000000 9 Br 0.000000 0.000000 7.107199 0.000000 10 H 0.000000 0.000000 0.000000 0.820065 Mulliken charges: 1 1 C -0.137479 2 C -0.071199 3 C -0.124609 4 C -0.164431 5 H 0.176747 6 H 0.164942 7 H 0.170470 8 Br -0.087177 9 Br -0.107199 10 H 0.179935 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039268 2 C 0.108735 3 C 0.040334 4 C 0.006040 8 Br -0.087177 9 Br -0.107199 APT charges: 1 1 C -0.288002 2 C 0.337220 3 C 0.169203 4 C -0.282696 5 H 0.213453 6 H 0.149344 7 H 0.221246 8 Br -0.255573 9 Br -0.377259 10 H 0.113030 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.074549 2 C 0.450250 3 C 0.318547 4 C -0.061450 8 Br -0.255573 9 Br -0.377259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4778 Y= 2.5800 Z= 0.7553 Tot= 2.7305 N-N= 1.309299669824D+02 E-N=-2.234489113385D+02 KE=-1.684468782397D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.119066 -1.056369 2 O -0.985659 -0.606677 3 O -0.974878 -0.580373 4 O -0.893878 -0.798291 5 O -0.825622 -0.764056 6 O -0.706133 -0.668035 7 O -0.632391 -0.574111 8 O -0.579921 -0.486895 9 O -0.556085 -0.451538 10 O -0.517185 -0.436840 11 O -0.483675 -0.370566 12 O -0.458369 -0.334161 13 O -0.407746 -0.256887 14 O -0.401435 -0.229451 15 O -0.394384 -0.236085 16 O -0.372180 -0.294435 17 O -0.347093 -0.277573 18 V -0.031794 -0.240932 19 V -0.020327 -0.209439 20 V -0.001159 -0.155765 21 V 0.027502 -0.205867 22 V 0.137614 -0.152315 23 V 0.140771 -0.160480 24 V 0.174888 -0.227830 25 V 0.180131 -0.210749 26 V 0.189315 -0.212354 27 V 0.201812 -0.202836 28 V 0.207326 -0.213925 29 V 4.109720 4.286129 30 V 4.118342 4.294887 31 V 4.122184 4.297930 32 V 4.157443 4.338346 33 V 4.161974 4.340830 34 V 4.178370 4.359639 35 V 4.182956 4.361829 36 V 4.222406 4.401094 37 V 4.227358 4.401102 38 V 4.237983 4.411585 Total kinetic energy from orbitals=-1.684468782397D+01 Exact polarizability: 86.834 -8.724 73.415 -7.648 -3.725 32.076 Approx polarizability: 62.937 -10.601 58.010 -7.816 -2.447 27.644 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 --- -714.3502 -1.5949 -0.8166 -0.3251 0.1401 0.5829 Low frequencies --- 0.9088 71.2435 156.1794 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.1053354 9.1729467 3.6832134 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 -- -714.3502 71.2435 156.1794 Red. masses -- 3.2872 47.6884 3.6996 Frc consts -- 0.9883 0.1426 0.0532 IR Inten -- 2.4690 0.1071 0.0801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 -0.02 -0.03 0.24 0.05 0.20 0.12 0.19 2 6 -0.22 -0.07 0.10 -0.04 0.24 0.04 -0.03 -0.05 0.15 3 6 0.32 -0.08 0.06 -0.07 0.13 -0.06 -0.07 0.04 -0.20 4 6 0.03 0.03 -0.12 -0.06 0.16 0.01 0.11 0.04 -0.13 5 1 0.16 0.23 0.15 -0.04 0.25 0.05 0.43 0.27 0.37 6 1 0.51 -0.05 0.18 -0.26 0.04 -0.17 -0.25 0.15 -0.31 7 1 -0.20 -0.18 -0.31 -0.11 0.13 -0.01 0.11 0.02 -0.27 8 35 -0.01 0.00 -0.01 0.54 0.01 0.02 -0.02 -0.05 0.04 9 35 -0.02 0.00 0.00 -0.51 -0.13 -0.03 -0.01 0.02 -0.04 10 1 0.37 0.32 0.02 -0.02 0.24 0.04 -0.19 -0.25 0.19 4 5 6 A A A Frequencies -- 268.7758 314.1112 389.1339 Red. masses -- 6.0166 5.3031 3.6327 Frc consts -- 0.2561 0.3083 0.3241 IR Inten -- 0.7120 2.7642 1.8313 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.27 -0.08 -0.14 0.26 0.02 -0.06 0.16 0.11 2 6 0.26 0.25 -0.19 -0.23 -0.11 -0.24 0.17 0.19 0.04 3 6 0.17 -0.05 -0.07 -0.09 0.06 -0.12 -0.06 -0.08 0.06 4 6 0.13 0.09 0.15 -0.14 0.21 0.05 -0.17 -0.18 -0.14 5 1 -0.04 0.41 -0.11 -0.08 0.59 0.18 -0.04 0.40 0.19 6 1 0.21 -0.13 -0.02 -0.05 0.00 -0.08 -0.10 0.01 0.02 7 1 0.12 0.14 0.48 -0.15 0.23 0.23 -0.42 -0.40 -0.46 8 35 -0.06 -0.10 -0.01 0.02 0.00 0.02 -0.01 0.04 0.00 9 35 -0.04 0.01 0.03 0.08 -0.07 0.02 0.03 -0.05 -0.01 10 1 0.20 0.26 -0.18 -0.22 -0.28 -0.19 0.13 0.12 0.04 7 8 9 A A A Frequencies -- 528.3454 656.2798 719.9667 Red. masses -- 3.7344 4.0065 2.7166 Frc consts -- 0.6142 1.0167 0.8297 IR Inten -- 30.8277 27.4138 69.4177 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 0.03 0.04 0.04 0.00 -0.09 -0.08 0.14 2 6 -0.02 0.20 0.22 0.05 -0.09 -0.12 0.21 -0.08 -0.04 3 6 -0.01 0.19 -0.02 -0.05 0.30 0.34 0.13 0.03 -0.11 4 6 -0.07 0.23 0.00 0.05 0.04 -0.05 -0.14 0.12 -0.07 5 1 -0.19 -0.48 -0.19 0.12 0.25 0.12 -0.14 -0.15 0.06 6 1 -0.06 0.07 -0.05 0.00 0.27 0.32 0.60 -0.10 0.19 7 1 -0.01 0.25 -0.10 -0.04 -0.11 -0.65 -0.15 0.08 -0.14 8 35 -0.01 -0.05 -0.01 0.00 -0.06 -0.03 0.00 0.00 0.00 9 35 0.04 -0.04 -0.02 -0.01 0.01 0.01 -0.02 0.01 0.01 10 1 0.38 0.49 0.14 -0.05 -0.19 -0.09 -0.25 -0.53 0.06 10 11 12 A A A Frequencies -- 807.4769 861.5182 914.3646 Red. masses -- 1.5821 1.2191 1.6271 Frc consts -- 0.6078 0.5331 0.8015 IR Inten -- 42.7845 54.2766 20.9119 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.05 0.02 0.05 0.02 0.02 -0.01 -0.05 2 6 -0.09 0.15 0.05 -0.02 0.01 -0.03 -0.03 0.05 0.02 3 6 0.04 0.02 0.06 0.10 -0.02 0.01 -0.13 -0.05 -0.07 4 6 -0.03 -0.05 -0.05 0.02 0.03 0.06 0.09 0.05 0.12 5 1 0.07 -0.10 -0.08 -0.24 -0.38 -0.29 0.02 0.02 -0.04 6 1 0.25 0.03 0.19 -0.46 -0.05 -0.32 0.54 -0.18 0.35 7 1 0.12 0.11 0.30 -0.30 -0.26 -0.34 -0.20 -0.27 -0.60 8 35 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 35 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.67 -0.49 0.17 -0.19 -0.27 0.04 -0.16 0.00 0.02 13 14 15 A A A Frequencies -- 921.2239 1105.0753 1125.7144 Red. masses -- 1.6641 1.0384 1.0727 Frc consts -- 0.8321 0.7471 0.8009 IR Inten -- 17.6155 3.9918 8.4452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.14 -0.10 -0.01 0.00 0.03 -0.01 -0.01 0.00 2 6 0.04 0.06 0.05 -0.01 0.01 0.01 0.00 -0.02 0.04 3 6 0.08 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 -0.03 4 6 0.02 0.06 0.06 0.00 -0.03 -0.01 0.04 -0.02 0.01 5 1 0.25 0.64 0.39 -0.49 0.26 -0.16 -0.49 0.28 -0.17 6 1 -0.35 -0.02 -0.26 -0.04 -0.22 -0.02 0.13 0.76 -0.01 7 1 -0.06 -0.04 -0.15 0.59 0.32 -0.38 -0.15 -0.13 0.13 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 -0.28 -0.10 0.07 -0.05 -0.01 0.02 -0.04 -0.02 0.04 16 17 18 A A A Frequencies -- 1171.9950 1192.4896 1376.8566 Red. masses -- 1.1391 1.1745 6.7459 Frc consts -- 0.9218 0.9840 7.5348 IR Inten -- 11.9451 37.5416 46.6590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.02 -0.03 0.02 0.05 0.19 -0.20 0.20 2 6 -0.02 0.06 -0.02 0.01 0.00 -0.05 -0.21 0.18 -0.20 3 6 -0.01 -0.06 0.00 0.02 -0.08 0.02 0.16 0.28 -0.19 4 6 0.00 0.00 0.03 -0.03 0.01 0.03 -0.18 -0.25 0.23 5 1 0.24 -0.15 0.09 0.30 -0.29 0.13 0.06 0.17 0.27 6 1 0.01 0.36 -0.02 0.01 0.48 -0.03 0.27 0.14 -0.08 7 1 0.24 0.13 -0.18 0.26 0.16 -0.25 -0.01 -0.21 -0.24 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 0.56 -0.59 0.07 -0.45 0.44 -0.11 0.29 0.22 -0.20 19 20 21 A A A Frequencies -- 1457.0029 1497.0969 2699.4852 Red. masses -- 7.1785 6.4824 1.0740 Frc consts -- 8.9785 8.5603 4.6112 IR Inten -- 47.6610 6.0107 118.2136 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.27 -0.20 -0.37 -0.05 0.27 0.00 0.00 0.00 2 6 0.12 -0.20 0.20 -0.07 0.16 -0.16 0.00 0.01 0.07 3 6 0.07 0.30 -0.19 -0.01 0.07 -0.02 0.02 0.00 -0.03 4 6 0.03 -0.33 0.20 0.45 -0.09 -0.13 0.00 0.00 0.00 5 1 0.31 -0.31 -0.02 -0.15 -0.28 0.30 -0.04 -0.03 0.07 6 1 0.16 -0.05 -0.11 0.02 -0.27 -0.02 -0.22 0.03 0.36 7 1 0.35 -0.10 -0.15 0.05 -0.29 0.32 0.00 0.00 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 -0.15 -0.04 0.18 -0.16 0.01 -0.13 -0.02 -0.16 -0.89 22 23 24 A A A Frequencies -- 2708.3089 2765.9800 2774.1997 Red. masses -- 1.0728 1.0746 1.0841 Frc consts -- 4.6362 4.8439 4.9160 IR Inten -- 152.0694 126.0224 168.0679 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 -0.03 0.03 0.02 -0.06 2 6 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.04 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.04 -0.05 0.01 -0.03 0.04 -0.01 5 1 0.01 0.00 -0.01 -0.25 -0.16 0.43 -0.41 -0.25 0.70 6 1 -0.47 0.06 0.77 -0.01 0.00 0.03 0.03 0.00 -0.04 7 1 0.04 -0.05 0.01 -0.48 0.69 -0.11 0.30 -0.42 0.07 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 0.01 0.07 0.41 0.00 0.01 0.07 0.01 0.01 0.05 ------------------- - 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 -- 761.284382058.007222687.00773 X 0.99960 -0.02722 -0.00736 Y 0.02717 0.99961 -0.00615 Z 0.00752 0.00595 0.99995 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11377 0.04209 0.03223 Rotational constants (GHZ): 2.37065 0.87694 0.67165 1 imaginary frequencies ignored. Zero-point vibrational energy 158402.5 (Joules/Mol) 37.85910 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.50 224.71 386.71 451.94 559.88 (Kelvin) 760.17 944.24 1035.87 1161.78 1239.53 1315.57 1325.43 1589.95 1619.65 1686.24 1715.72 1980.99 2096.30 2153.99 3883.95 3896.65 3979.62 3991.45 Zero-point correction= 0.060332 (Hartree/Particle) Thermal correction to Energy= 0.066554 Thermal correction to Enthalpy= 0.067499 Thermal correction to Gibbs Free Energy= 0.027338 Sum of electronic and zero-point Energies= 0.187800 Sum of electronic and thermal Energies= 0.194022 Sum of electronic and thermal Enthalpies= 0.194966 Sum of electronic and thermal Free Energies= 0.154806 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.763 20.983 84.525 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.928 Rotational 0.889 2.981 29.822 Vibrational 39.986 15.022 12.775 Vibration 1 0.598 1.968 4.119 Vibration 2 0.620 1.896 2.596 Vibration 3 0.673 1.731 1.604 Vibration 4 0.702 1.647 1.341 Vibration 5 0.757 1.493 1.003 Vibration 6 0.883 1.187 0.591 Q Log10(Q) Ln(Q) Total Bot 0.266333D-12 -12.574575 -28.954028 Total V=0 0.150073D+16 15.176303 34.944730 Vib (Bot) 0.303440D-26 -26.517927 -61.059783 Vib (Bot) 1 0.289441D+01 0.461560 1.062781 Vib (Bot) 2 0.129595D+01 0.112588 0.259242 Vib (Bot) 3 0.719491D+00 -0.142974 -0.329211 Vib (Bot) 4 0.600550D+00 -0.221451 -0.509909 Vib (Bot) 5 0.461647D+00 -0.335690 -0.772956 Vib (Bot) 6 0.303164D+00 -0.518322 -1.193481 Vib (V=0) 0.170982D+02 1.232951 2.838975 Vib (V=0) 1 0.343728D+01 0.536215 1.234680 Vib (V=0) 2 0.188906D+01 0.276245 0.636078 Vib (V=0) 3 0.137617D+01 0.138671 0.319302 Vib (V=0) 4 0.128145D+01 0.107701 0.247991 Vib (V=0) 5 0.118053D+01 0.072076 0.165961 Vib (V=0) 6 0.108473D+01 0.035321 0.081331 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.119502D+09 8.077374 18.598842 Rotational 0.734476D+06 5.865978 13.506913 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000019 -0.000000010 -0.000000055 2 6 0.000000032 -0.000000089 0.000000030 3 6 -0.000000039 0.000000073 0.000000090 4 6 -0.000000035 -0.000000002 -0.000000081 5 1 -0.000000001 0.000000077 0.000000010 6 1 0.000000008 -0.000000013 0.000000009 7 1 -0.000000008 0.000000000 -0.000000007 8 35 0.000000029 -0.000000009 -0.000000002 9 35 0.000000007 -0.000000011 0.000000004 10 1 -0.000000011 -0.000000015 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000090 RMS 0.000000038 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000107 RMS 0.000000039 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.39101 0.01119 0.01719 0.03945 0.04659 Eigenvalues --- 0.05079 0.06512 0.08436 0.08838 0.09096 Eigenvalues --- 0.09198 0.12480 0.12592 0.15901 0.20150 Eigenvalues --- 0.22804 0.24808 0.26255 0.26644 0.27015 Eigenvalues --- 0.29071 0.45746 0.59402 0.73445 Eigenvectors required to have negative eigenvalues: A10 A1 D11 R2 R1 1 0.45501 0.42740 0.27901 0.27033 -0.23881 R6 D2 A11 A12 A3 1 -0.23178 0.22531 -0.22206 -0.22117 -0.22091 Angle between quadratic step and forces= 58.02 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66106 0.00000 0.00000 0.00000 0.00000 2.66106 R2 2.63550 0.00000 0.00000 0.00000 0.00000 2.63550 R3 2.03394 0.00000 0.00000 0.00000 0.00000 2.03394 R4 3.60764 0.00000 0.00000 0.00000 0.00000 3.60764 R5 2.05273 0.00000 0.00000 0.00000 0.00000 2.05273 R6 2.66809 0.00000 0.00000 0.00000 0.00000 2.66809 R7 2.05562 0.00000 0.00000 0.00000 0.00000 2.05562 R8 3.61441 0.00000 0.00000 0.00000 0.00000 3.61441 R9 2.03440 0.00000 0.00000 0.00000 0.00000 2.03440 A1 1.79022 0.00000 0.00000 0.00000 0.00000 1.79022 A2 2.22247 0.00000 0.00000 0.00000 0.00000 2.22247 A3 2.26335 0.00000 0.00000 0.00000 0.00000 2.26335 A4 2.09400 0.00000 0.00000 0.00000 0.00000 2.09400 A5 2.18829 0.00000 0.00000 0.00000 0.00000 2.18829 A6 1.94433 0.00000 0.00000 0.00000 0.00000 1.94433 A7 2.12423 0.00000 0.00000 0.00000 0.00000 2.12423 A8 2.15297 0.00000 0.00000 0.00000 0.00000 2.15297 A9 1.91283 0.00000 0.00000 0.00000 0.00000 1.91283 A10 1.82015 0.00000 0.00000 0.00000 0.00000 1.82015 A11 2.25036 0.00000 0.00000 0.00000 0.00000 2.25035 A12 2.20194 0.00000 0.00000 0.00000 0.00000 2.20194 D1 2.50600 0.00000 0.00000 0.00000 0.00000 2.50600 D2 -1.02191 0.00000 0.00000 0.00000 0.00000 -1.02191 D3 -0.51665 0.00000 0.00000 0.00000 0.00000 -0.51665 D4 2.23863 0.00000 0.00000 0.00000 0.00000 2.23863 D5 -0.39742 0.00000 0.00000 0.00000 0.00000 -0.39742 D6 2.59264 0.00000 0.00000 0.00000 0.00000 2.59264 D7 2.62127 0.00000 0.00000 0.00000 0.00000 2.62128 D8 -0.67185 0.00000 0.00000 0.00000 0.00000 -0.67185 D9 2.40788 0.00000 0.00000 0.00000 0.00000 2.40788 D10 -0.58776 0.00000 0.00000 0.00000 0.00000 -0.58776 D11 -1.23133 0.00000 0.00000 0.00000 0.00000 -1.23133 D12 2.05622 0.00000 0.00000 0.00000 0.00000 2.05622 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-3.126943D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4082 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3946 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0763 -DE/DX = 0.0 ! ! R4 R(2,9) 1.9091 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0863 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4119 -DE/DX = 0.0 ! ! R7 R(3,6) 1.0878 -DE/DX = 0.0 ! ! R8 R(3,8) 1.9127 -DE/DX = 0.0 ! ! R9 R(4,7) 1.0766 -DE/DX = 0.0 ! ! A1 A(2,1,4) 102.5718 -DE/DX = 0.0 ! ! A2 A(2,1,5) 127.3384 -DE/DX = 0.0 ! ! A3 A(4,1,5) 129.6804 -DE/DX = 0.0 ! ! A4 A(1,2,9) 119.9774 -DE/DX = 0.0 ! ! A5 A(1,2,10) 125.38 -DE/DX = 0.0 ! ! A6 A(9,2,10) 111.402 -DE/DX = 0.0 ! ! A7 A(4,3,6) 121.7094 -DE/DX = 0.0 ! ! A8 A(4,3,8) 123.3563 -DE/DX = 0.0 ! ! A9 A(6,3,8) 109.5971 -DE/DX = 0.0 ! ! A10 A(1,4,3) 104.287 -DE/DX = 0.0 ! ! A11 A(1,4,7) 128.9358 -DE/DX = 0.0 ! ! A12 A(3,4,7) 126.1617 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) 143.5832 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -58.551 -DE/DX = 0.0 ! ! D3 D(5,1,2,9) -29.6018 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) 128.264 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -22.7705 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) 148.5471 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 150.188 -DE/DX = 0.0 ! ! D8 D(5,1,4,7) -38.4944 -DE/DX = 0.0 ! ! D9 D(6,3,4,1) 137.9612 -DE/DX = 0.0 ! ! D10 D(6,3,4,7) -33.6761 -DE/DX = 0.0 ! ! D11 D(8,3,4,1) -70.5498 -DE/DX = 0.0 ! ! D12 D(8,3,4,7) 117.813 -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,0.215168111,1.9472989552,-0.5382822897|C,0.68 17166259,1.0696524132,0.4592240243|C,-1.4310929346,1.030713331,0.62792 38515|C,-1.1115913308,2.1560899562,-0.1625719814|H,0.7357917306,2.2625 341363,-1.4259936254|H,-2.0046650774,1.1222819613,1.5476573381|H,-1.72 35142406,3.0313396381,-0.2984548129|Br,-1.6415876476,-0.7309062976,-0. 0866920404|Br,1.9209557204,-0.3116124298,0.0109177402|H,0.685916643,1. 275080036,1.5258717958||Version=EM64W-G09RevD.01|State=1-A|HF=0.127467 6|RMSD=2.188e-009|RMSF=3.820e-008|ZeroPoint=0.0603323|Thermal=0.066554 4|Dipole=-0.1878209,1.0151002,0.2971677|DipoleDeriv=-0.3847708,0.07940 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0.00624551,-0.00594873,-0.00773635,-0.00503716,0.00927424,0.00104701,- 0.00020910,0.00126282,-0.00108192,0.00026808,-0.00050900,0.00031948,0. 00077242,0.00124018,0.00127396,0.00056850,0.00080625,0.01415190,-0.011 99161,-0.01547833,-0.01452648,0.04133354,-0.00648366,0.00686685,-0.029 10518,0.00035108,-0.03618319,-0.21416938,-0.00786113,-0.00139193,-0.00 249788,-0.00031120,0.00083430,-0.00190668,-0.00040065,0.00102065,-0.00 090280,0.00013808,0.00015683,0.00100829,0.00000387,0.00040322,0.000445 04,0.00007704,0.00010443,-0.00003749,0.00723852,-0.00940438,-0.0071986 8,0.00724900,0.03759368,0.25436479||-0.00000002,0.,0.00000006,-0.00000 003,0.00000009,-0.00000003,0.00000004,-0.00000007,-0.00000009,0.000000 04,0.,0.00000008,0.,-0.00000008,0.,0.,0.00000001,0.,0.,0.,0.,-0.000000 03,0.,0.,0.,0.00000001,0.,0.00000001,0.00000001,0.|||@ SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. 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 13:10:37 2018.