Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2444. 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.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 0.20475 1.71845 -0.55294 C 0.57342 0.81779 0.38261 C -1.61626 0.98846 0.50978 C -1.11444 2.09017 -0.093 H 0.67999 1.99091 -1.47852 H -2.40245 1.08192 1.26984 H -1.49399 3.09901 -0.02816 Br -1.66983 -0.82875 -0.0975 Br 2.08706 -0.33075 0.02092 H 0.32847 0.72155 1.4384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3499 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4457 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0755 calculate D2E/DX2 analytically ! ! R4 R(2,9) 1.9342 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0881 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3524 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.0975 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.9168 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.0798 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 101.5523 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 130.1464 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 127.724 calculate D2E/DX2 analytically ! ! A4 A(1,2,9) 118.7049 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 132.0659 calculate D2E/DX2 analytically ! ! A6 A(9,2,10) 107.764 calculate D2E/DX2 analytically ! ! A7 A(4,3,6) 120.3393 calculate D2E/DX2 analytically ! ! A8 A(4,3,8) 129.9033 calculate D2E/DX2 analytically ! ! A9 A(6,3,8) 106.2675 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 105.7203 calculate D2E/DX2 analytically ! ! A11 A(1,4,7) 125.4552 calculate D2E/DX2 analytically ! ! A12 A(3,4,7) 127.1496 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) 165.0098 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -30.6761 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,9) -6.6407 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) 157.6733 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -31.359 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) 134.7176 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 140.5739 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,7) -53.3495 calculate D2E/DX2 analytically ! ! D9 D(6,3,4,1) 156.0152 calculate D2E/DX2 analytically ! ! D10 D(6,3,4,7) -9.7492 calculate D2E/DX2 analytically ! ! D11 D(8,3,4,1) -48.1285 calculate D2E/DX2 analytically ! ! D12 D(8,3,4,7) 146.1072 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 0.204754 1.718447 -0.552944 2 6 0 0.573420 0.817792 0.382612 3 6 0 -1.616260 0.988464 0.509781 4 6 0 -1.114436 2.090168 -0.093001 5 1 0 0.679994 1.990905 -1.478521 6 1 0 -2.402453 1.081918 1.269841 7 1 0 -1.493986 3.099006 -0.028161 8 35 0 -1.669828 -0.828754 -0.097498 9 35 0 2.087060 -0.330750 0.020919 10 1 0 0.328472 0.721554 1.438398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349948 0.000000 3 C 2.231222 2.200000 0.000000 4 C 1.445678 2.166566 1.352378 0.000000 5 H 1.075537 2.202582 3.198596 2.269251 0.000000 6 H 3.244263 3.116530 1.097508 2.129059 4.228620 7 H 2.251013 3.105936 2.181449 1.079822 2.838595 8 Br 3.195266 2.823788 1.916752 2.971294 3.921653 9 Br 2.841057 1.934186 3.961552 4.015395 3.101328 10 H 2.230369 1.088093 2.171532 2.510034 3.200506 6 7 8 9 10 6 H 0.000000 7 H 2.564910 0.000000 8 Br 2.461102 3.932306 0.000000 9 Br 4.869411 4.958783 3.791601 0.000000 10 H 2.759751 3.335330 2.958992 2.491831 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 0.204754 1.718447 -0.552944 2 6 0 0.573420 0.817792 0.382612 3 6 0 -1.616260 0.988464 0.509781 4 6 0 -1.114436 2.090168 -0.093001 5 1 0 0.679994 1.990905 -1.478521 6 1 0 -2.402453 1.081918 1.269841 7 1 0 -1.493986 3.099006 -0.028161 8 35 0 -1.669828 -0.828754 -0.097498 9 35 0 2.087060 -0.330749 0.020919 10 1 0 0.328472 0.721554 1.438398 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5350468 0.7913748 0.6259230 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.386928387498 3.247394838332 -1.044912341164 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 1.083606323363 1.545403614167 0.723032280814 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.054289225871 1.867926560424 0.963346863407 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 -2.105979496339 3.949845489833 -0.175746034426 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 1.285001786078 3.762265926188 -2.793999386062 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 -4.539978700206 2.044528885595 2.399652107968 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -2.823225230816 5.856272954283 -0.053216191970 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 -3.155517749791 -1.566117792923 -0.184244132846 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 3.943971592912 -0.625025946771 0.039531566632 0.5956680376D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.1715220678D+02 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.6746392364D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.3083330606D+01 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.1534468837D+01 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.7880449767D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom H10 Shell 10 S 6 bf 38 - 38 0.620721703806 1.363540106706 2.718178675749 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 130.8527317113 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) = 0.117772212803 A.U. after 20 cycles NFock= 19 Conv=0.30D-08 -V/T= 1.0070 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=1.51D-02 Max=9.31D-02 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=2.24D-03 Max=1.47D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=6.17D-04 Max=4.69D-03 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=1.80D-04 Max=1.83D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=4.97D-05 Max=3.59D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=8.36D-06 Max=5.39D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=2.43D-06 Max=1.32D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=6.54D-07 Max=3.79D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=1.27D-07 Max=7.05D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 14 RMS=2.59D-08 Max=1.41D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=6.38D-09 Max=3.95D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -- -1.13308 -0.98829 -0.97558 -0.91776 -0.81847 Alpha occ. eigenvalues -- -0.71561 -0.63807 -0.58553 -0.56050 -0.51596 Alpha occ. eigenvalues -- -0.46712 -0.45807 -0.42285 -0.39866 -0.39667 Alpha occ. eigenvalues -- -0.38146 -0.35519 Alpha virt. eigenvalues -- -0.03005 -0.01101 -0.00194 0.02232 0.12777 Alpha virt. eigenvalues -- 0.15716 0.17113 0.17947 0.18493 0.19359 Alpha virt. eigenvalues -- 0.20859 4.11821 4.13115 4.13522 4.15893 Alpha virt. eigenvalues -- 4.16483 4.18374 4.18614 4.21590 4.21841 Alpha virt. eigenvalues -- 4.23242 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.13308 -0.98829 -0.97558 -0.91776 -0.81847 1 1 C 1S 0.46832 0.09199 -0.12924 -0.33011 -0.30843 2 1PX -0.10028 0.09867 0.02429 -0.16009 0.13494 3 1PY -0.07827 -0.06472 -0.02071 0.10415 -0.20681 4 1PZ 0.14636 0.02229 -0.01684 -0.04430 0.16372 5 2 C 1S 0.40457 0.25330 -0.00871 -0.35102 0.38445 6 1PX -0.11587 0.12188 0.03633 0.01099 -0.00935 7 1PY 0.11228 -0.05215 -0.07828 -0.11239 -0.10007 8 1PZ -0.07779 -0.03899 0.02727 0.09441 0.19306 9 3 C 1S 0.37845 -0.20794 0.12542 0.42374 0.28081 10 1PX 0.12217 0.02059 -0.04409 -0.07185 -0.04306 11 1PY 0.10423 -0.01500 -0.16356 0.17313 -0.08958 12 1PZ -0.07694 0.02675 -0.01125 -0.00718 0.13042 13 4 C 1S 0.47072 -0.14792 -0.10685 0.31283 -0.31277 14 1PX 0.09384 0.06006 -0.05181 -0.22392 -0.13977 15 1PY -0.15502 0.03842 -0.02886 -0.05739 -0.17181 16 1PZ 0.03952 -0.03122 0.01075 0.11680 0.16606 17 5 H 1S 0.12935 0.04741 -0.04812 -0.15302 -0.21537 18 6 H 1S 0.11161 -0.09292 0.06592 0.22134 0.19287 19 7 H 1S 0.13585 -0.06089 -0.05019 0.15952 -0.20320 20 8 Br 1S 0.08839 -0.27521 0.88768 -0.22821 -0.17766 21 1PX 0.04139 0.01879 -0.00143 -0.03475 0.03029 22 1PY 0.12821 -0.07152 0.09757 0.10194 0.14608 23 1PZ 0.02571 -0.02148 0.04184 0.03328 0.09277 24 1D 0 -0.01731 0.00113 -0.00171 -0.00536 -0.00434 25 1D+1 0.00216 0.00176 0.00013 -0.00212 0.00496 26 1D-1 0.00898 -0.00510 0.00645 0.01081 0.01858 27 1D+2 -0.01960 0.01485 -0.00399 -0.02069 -0.00545 28 1D-2 0.01771 0.00531 -0.00237 -0.01037 0.00314 29 9 Br 1S 0.04852 0.83409 0.32371 0.37023 -0.16866 30 1PX -0.07921 -0.11145 -0.02064 0.09397 -0.14368 31 1PY 0.06352 0.09213 0.00748 -0.08722 0.08737 32 1PZ 0.00744 0.02417 0.01046 -0.00177 0.07702 33 1D 0 -0.01313 -0.00680 -0.00055 0.01101 -0.00602 34 1D+1 -0.00259 -0.00334 -0.00173 0.00060 -0.01428 35 1D-1 0.00106 0.00220 0.00128 0.00021 0.01048 36 1D+2 0.00565 0.00125 0.00387 -0.00109 0.00876 37 1D-2 -0.02369 -0.01400 0.00186 0.01976 -0.01392 38 10 H 1S 0.16600 0.08559 0.01506 -0.10335 0.30119 6 7 8 9 10 O O O O O Eigenvalues -- -0.71561 -0.63807 -0.58553 -0.56050 -0.51596 1 1 C 1S -0.28458 0.05175 0.10276 0.03751 -0.07597 2 1PX -0.19706 0.29281 -0.24886 -0.02114 -0.16139 3 1PY 0.04935 0.11159 0.35228 -0.01286 -0.19126 4 1PZ 0.22732 -0.16261 -0.17213 0.48935 0.13450 5 2 C 1S 0.18541 0.13446 -0.05736 -0.01683 0.05412 6 1PX -0.01512 0.25180 -0.11978 -0.13609 -0.00407 7 1PY -0.09773 -0.03620 -0.09710 0.39654 -0.13116 8 1PZ 0.31455 0.04479 0.44852 -0.09389 -0.28652 9 3 C 1S -0.29403 0.00039 0.02345 -0.03627 -0.03388 10 1PX 0.20014 -0.31683 -0.02266 -0.11635 -0.09910 11 1PY 0.17109 0.04851 -0.32771 -0.05291 -0.44204 12 1PZ -0.09806 0.25489 0.16192 0.36939 -0.16303 13 4 C 1S 0.28813 0.07731 -0.03037 -0.05070 0.06661 14 1PX -0.02382 -0.22182 0.34297 0.24315 -0.00281 15 1PY 0.21242 0.45790 0.10674 0.20524 0.29637 16 1PZ 0.04055 0.04146 -0.19911 0.13308 -0.26662 17 5 H 1S -0.29513 0.21894 0.14203 -0.27987 -0.21867 18 6 H 1S -0.26342 0.26440 0.09469 0.21652 -0.06060 19 7 H 1S 0.26329 0.37124 -0.03575 0.04850 0.24339 20 8 Br 1S 0.12625 0.04044 -0.07948 0.02399 -0.11046 21 1PX 0.06394 -0.11035 0.00817 -0.13676 0.05175 22 1PY -0.20974 -0.10325 0.17827 -0.13600 0.45205 23 1PZ -0.08711 0.05828 0.18954 0.12438 0.09563 24 1D 0 0.00268 0.00535 0.00307 0.00860 -0.00598 25 1D+1 0.00828 -0.00319 0.00410 -0.00307 -0.00217 26 1D-1 -0.01103 0.00706 0.01205 0.00974 0.00149 27 1D+2 0.01478 0.00525 -0.00338 0.00153 -0.00438 28 1D-2 0.00781 -0.01213 0.00053 -0.00640 0.00076 29 9 Br 1S -0.03543 -0.09052 0.03879 0.08788 -0.03204 30 1PX -0.07142 -0.14922 0.08742 0.28725 -0.18832 31 1PY 0.00966 0.17645 -0.13733 -0.11440 0.04767 32 1PZ 0.10876 0.04980 0.13930 -0.08271 -0.08922 33 1D 0 0.00061 -0.00386 0.00719 0.00229 -0.00482 34 1D+1 -0.01418 -0.00370 -0.01125 0.00355 0.00402 35 1D-1 0.01204 0.00172 0.00611 -0.00021 -0.00234 36 1D+2 0.00681 -0.00456 0.00325 -0.00840 0.00654 37 1D-2 -0.00083 -0.01143 0.00620 0.00558 -0.00288 38 10 H 1S 0.26580 0.07454 0.29819 -0.08190 -0.17018 11 12 13 14 15 O O O O O Eigenvalues -- -0.46712 -0.45807 -0.42285 -0.39866 -0.39667 1 1 C 1S -0.00524 -0.01452 -0.04760 0.00828 0.05378 2 1PX -0.10243 0.38443 0.07775 0.00154 0.07696 3 1PY -0.13894 -0.06937 0.21736 -0.16850 -0.04115 4 1PZ -0.14523 -0.07447 0.07527 -0.07163 0.07053 5 2 C 1S -0.02977 0.00549 -0.11010 0.04908 -0.03821 6 1PX -0.21421 -0.26257 0.30193 -0.09853 0.05053 7 1PY -0.29649 0.21451 0.03283 -0.02121 0.05471 8 1PZ -0.18525 0.10964 -0.03858 -0.03149 -0.13635 9 3 C 1S 0.00810 0.01977 0.07053 -0.05391 0.01453 10 1PX 0.17208 0.24459 0.31937 -0.00511 -0.00709 11 1PY 0.05369 -0.13888 -0.08869 0.02567 -0.01414 12 1PZ 0.35190 -0.11572 0.02827 -0.16614 0.00025 13 4 C 1S -0.01262 -0.06205 0.04708 0.04041 -0.01591 14 1PX 0.09140 -0.27891 0.13850 -0.17437 -0.02170 15 1PY 0.08175 0.19232 -0.01909 -0.08244 0.02766 16 1PZ 0.14183 0.21982 0.22006 -0.10298 0.03952 17 5 H 1S 0.03301 0.16955 -0.00743 0.01739 -0.01438 18 6 H 1S 0.09878 -0.20597 -0.14428 -0.11758 0.00828 19 7 H 1S 0.03774 0.20537 -0.01775 0.00946 0.02228 20 8 Br 1S 0.02614 -0.03548 -0.01490 -0.00243 -0.00262 21 1PX 0.48742 0.23143 0.23170 -0.47392 0.20824 22 1PY -0.25648 0.24261 0.01912 -0.21030 0.03345 23 1PZ 0.22654 0.05663 0.48015 0.72940 -0.03284 24 1D 0 0.00183 -0.00002 0.00355 -0.00313 0.00002 25 1D+1 0.00056 0.00451 0.00203 0.00018 0.00079 26 1D-1 0.00574 0.00150 0.00246 -0.00572 -0.00010 27 1D+2 0.01023 -0.00407 -0.00465 0.00107 -0.00087 28 1D-2 0.00789 0.00587 0.00377 0.00267 -0.00216 29 9 Br 1S -0.00660 0.06841 -0.03502 0.00814 -0.00298 30 1PX -0.31707 0.35034 0.09030 -0.03234 -0.02415 31 1PY -0.28499 -0.24606 0.55477 -0.21675 -0.25893 32 1PZ -0.18538 -0.13490 0.07064 0.09150 0.90648 33 1D 0 -0.00344 0.00197 -0.00179 0.00130 -0.00138 34 1D+1 0.00317 0.00138 -0.00044 -0.00141 0.00371 35 1D-1 -0.00541 -0.00288 0.00115 -0.00177 -0.00169 36 1D+2 0.01378 -0.00131 -0.00505 -0.00065 -0.00072 37 1D-2 0.00391 0.00320 0.00022 -0.00200 0.00039 38 10 H 1S -0.06420 0.13532 -0.13734 0.02489 -0.14034 16 17 18 19 20 O O V V V Eigenvalues -- -0.38146 -0.35519 -0.03005 -0.01101 -0.00194 1 1 C 1S 0.00612 0.03187 -0.05078 -0.02092 0.01676 2 1PX -0.18339 0.12199 0.00460 -0.16690 -0.10943 3 1PY -0.29294 0.26044 -0.11824 -0.29168 -0.14365 4 1PZ -0.14112 0.22860 -0.07072 -0.19125 -0.07929 5 2 C 1S 0.06904 -0.00406 -0.05971 0.09115 -0.27727 6 1PX -0.19772 0.24767 0.16920 0.54308 -0.37098 7 1PY -0.04908 0.29855 0.29796 0.14660 0.46637 8 1PZ -0.01482 0.14626 0.06651 0.05508 0.17570 9 3 C 1S -0.05102 0.00166 0.26520 -0.19115 -0.16712 10 1PX -0.24316 -0.32305 0.43916 0.12990 -0.01667 11 1PY 0.04593 0.03846 -0.38675 0.28894 0.20156 12 1PZ -0.01350 -0.27787 0.20881 0.31393 0.14035 13 4 C 1S -0.00081 0.02080 0.01975 0.07531 -0.04754 14 1PX -0.16731 -0.11979 -0.18719 0.00531 -0.13279 15 1PY -0.02778 -0.12115 -0.05097 -0.05448 -0.00553 16 1PZ -0.34136 -0.26664 -0.40117 -0.10848 -0.02403 17 5 H 1S -0.02677 -0.05589 -0.02844 -0.03774 0.01931 18 6 H 1S 0.12638 0.03886 -0.00119 0.01042 -0.00223 19 7 H 1S 0.01544 -0.08209 0.09695 -0.03666 -0.01197 20 8 Br 1S 0.00921 -0.00422 -0.03695 0.04706 0.02869 21 1PX 0.35433 0.45830 -0.07148 0.03616 0.02104 22 1PY -0.21665 -0.10199 -0.36798 0.39405 0.24755 23 1PZ 0.08658 0.19970 -0.18044 0.09878 0.07219 24 1D 0 0.00048 -0.00222 -0.00139 0.01039 0.00594 25 1D+1 -0.00222 -0.00295 0.00234 -0.00173 -0.00092 26 1D-1 -0.00228 -0.00465 0.01340 -0.00733 -0.00562 27 1D+2 -0.00395 -0.00493 -0.01514 0.01207 0.00835 28 1D-2 -0.00109 -0.01284 0.00768 -0.00139 -0.00188 29 9 Br 1S 0.01589 0.00220 0.00745 -0.03438 0.06471 30 1PX 0.51614 -0.20348 -0.11095 0.17916 -0.45630 31 1PY 0.35573 -0.24697 -0.00667 -0.23549 0.31329 32 1PZ 0.09383 -0.18351 0.00544 -0.07137 0.09018 33 1D 0 -0.00112 -0.00081 0.00222 -0.00406 0.01259 34 1D+1 0.00083 -0.00280 0.00118 -0.00321 0.00577 35 1D-1 -0.00065 0.00394 0.00128 0.00504 -0.00363 36 1D+2 0.00655 -0.00698 -0.00831 -0.00530 -0.00850 37 1D-2 0.00204 0.00084 0.00101 -0.01273 0.01958 38 10 H 1S 0.07568 0.02098 -0.00698 0.02413 0.03379 21 22 23 24 25 V V V V V Eigenvalues -- 0.02232 0.12777 0.15716 0.17113 0.17947 1 1 C 1S -0.00482 -0.16624 -0.24626 0.37082 -0.27996 2 1PX -0.24392 0.54414 -0.16954 -0.03331 0.12689 3 1PY -0.40406 -0.31657 0.23957 0.00784 0.14071 4 1PZ -0.24788 0.00234 -0.29680 -0.01581 -0.26303 5 2 C 1S -0.07079 -0.20847 0.34941 -0.34711 0.02180 6 1PX 0.22270 -0.03922 -0.09077 0.13703 -0.05306 7 1PY 0.24964 -0.07928 0.27270 -0.08591 0.19910 8 1PZ 0.15815 0.10284 -0.16984 -0.22722 -0.43136 9 3 C 1S 0.08812 0.05002 0.23709 0.24959 -0.07088 10 1PX -0.23520 0.09091 0.18127 0.02188 -0.17385 11 1PY -0.24575 0.17816 0.30509 0.19414 -0.18207 12 1PZ -0.30957 -0.16472 -0.25412 -0.04614 0.14632 13 4 C 1S -0.01653 0.15266 -0.26264 -0.29445 0.44419 14 1PX 0.26574 0.53881 0.16118 -0.04827 0.03330 15 1PY 0.07811 0.06112 0.36675 0.19472 0.00261 16 1PZ 0.45941 -0.28819 -0.12566 -0.03944 0.04965 17 5 H 1S 0.03516 -0.03096 -0.04057 -0.35354 -0.08257 18 6 H 1S -0.02042 0.18132 0.10375 -0.17805 -0.14421 19 7 H 1S 0.08004 0.02970 -0.07036 0.05430 -0.35038 20 8 Br 1S -0.03284 0.00680 0.01053 0.00667 -0.00741 21 1PX 0.04896 -0.00414 -0.00985 -0.00679 0.00736 22 1PY -0.21707 0.01383 -0.01047 -0.00956 -0.01121 23 1PZ -0.03212 0.01969 0.02760 0.00483 -0.02131 24 1D 0 -0.00492 -0.00073 -0.00369 -0.00081 0.00160 25 1D+1 -0.00320 -0.00014 -0.00019 0.00229 0.00056 26 1D-1 0.00134 -0.00199 -0.00249 -0.00006 0.00289 27 1D+2 -0.01151 0.00001 -0.00263 -0.00198 0.00029 28 1D-2 -0.00554 0.00010 0.00209 0.00077 -0.00134 29 9 Br 1S 0.00186 0.00330 0.00799 -0.00843 0.00280 30 1PX -0.05876 -0.03564 0.00540 -0.00621 -0.00653 31 1PY -0.02190 0.02898 -0.02076 0.00920 -0.00511 32 1PZ -0.01404 0.00991 0.01266 -0.00026 0.02676 33 1D 0 0.00270 0.00267 -0.00315 0.00256 -0.00028 34 1D+1 0.00019 0.00101 0.00171 -0.00048 0.00290 35 1D-1 0.00208 -0.00235 0.00050 -0.00004 -0.00219 36 1D+2 -0.00623 -0.00125 -0.00095 0.00046 -0.00107 37 1D-2 0.00027 0.00310 -0.00322 0.00170 -0.00084 38 10 H 1S 0.04905 0.08080 -0.14292 0.52120 0.38074 26 27 28 29 30 V V V V V Eigenvalues -- 0.18493 0.19359 0.20859 4.11821 4.13115 1 1 C 1S 0.02785 -0.12877 -0.34400 -0.00008 0.00279 2 1PX -0.03990 0.08206 -0.23280 0.00169 0.00034 3 1PY 0.12125 0.15874 -0.06604 0.00308 -0.00297 4 1PZ -0.07387 -0.20793 0.39189 -0.00056 -0.00348 5 2 C 1S -0.06818 0.11910 -0.13744 -0.01106 -0.01164 6 1PX 0.03848 -0.06454 0.08055 0.01037 -0.00005 7 1PY 0.04166 0.10023 0.03064 0.01861 0.00825 8 1PZ -0.19641 -0.12803 -0.25965 0.00581 -0.01214 9 3 C 1S -0.40573 0.01504 0.05530 0.01622 -0.00345 10 1PX 0.29426 -0.17891 0.00496 -0.00408 -0.00817 11 1PY -0.12330 0.02367 0.08015 -0.00710 0.00287 12 1PZ -0.27288 0.14512 -0.01644 -0.00158 -0.00343 13 4 C 1S -0.04573 -0.18979 -0.14428 0.00342 0.00013 14 1PX -0.09057 0.23617 0.05558 -0.00203 -0.00016 15 1PY -0.18892 -0.50370 -0.01677 -0.00195 -0.00007 16 1PZ 0.11673 -0.03344 -0.07550 -0.00011 -0.00143 17 5 H 1S -0.10193 -0.14062 0.65177 0.00178 0.00264 18 6 H 1S 0.66480 -0.21258 -0.03206 0.00570 0.00335 19 7 H 1S 0.15733 0.63017 0.12796 0.00096 0.00003 20 8 Br 1S -0.00960 0.00530 0.00298 -0.00245 0.00010 21 1PX -0.00952 0.00752 -0.00379 -0.00587 -0.00080 22 1PY 0.01428 0.02015 0.00320 -0.00011 -0.00014 23 1PZ 0.00948 0.00450 0.00543 0.00026 -0.00182 24 1D 0 0.00178 0.00040 0.00015 -0.39650 0.06952 25 1D+1 -0.00170 0.00012 0.00062 0.03347 0.77178 26 1D-1 -0.00183 -0.00072 -0.00057 -0.01535 0.11024 27 1D+2 0.00346 0.00100 -0.00008 0.63167 -0.00968 28 1D-2 0.00106 -0.00075 0.00046 0.10397 0.06980 29 9 Br 1S -0.00233 0.00352 -0.00646 -0.00194 0.00021 30 1PX 0.00173 0.00181 0.00317 0.00740 0.00060 31 1PY -0.00267 -0.00369 -0.00902 0.00227 0.00006 32 1PZ 0.00588 0.00871 0.01179 0.00071 -0.00287 33 1D 0 0.00014 -0.00121 0.00137 -0.30397 -0.00975 34 1D+1 0.00050 0.00100 0.00118 0.04690 -0.61110 35 1D-1 -0.00028 -0.00026 -0.00204 -0.02342 -0.06734 36 1D+2 0.00017 -0.00003 -0.00109 0.53976 0.05655 37 1D-2 -0.00020 -0.00094 0.00024 0.20979 -0.02075 38 10 H 1S 0.22999 0.01666 0.30591 -0.00214 -0.01406 31 32 33 34 35 V V V V V Eigenvalues -- 4.13522 4.15893 4.16483 4.18374 4.18614 1 1 C 1S -0.01318 0.00629 0.00366 0.00616 0.00342 2 1PX 0.00041 -0.00102 -0.00020 0.00709 0.00343 3 1PY 0.00954 -0.00336 -0.00069 -0.00250 -0.00035 4 1PZ -0.00196 -0.00117 0.00402 -0.00125 0.00331 5 2 C 1S -0.03178 0.00167 0.01353 -0.00040 0.01916 6 1PX -0.00010 0.00051 0.00305 -0.00069 0.01612 7 1PY 0.01007 0.00240 0.00073 0.00450 0.00203 8 1PZ 0.00852 -0.00705 0.00111 -0.01473 0.00042 9 3 C 1S -0.00749 0.00108 0.03724 0.00168 -0.01585 10 1PX -0.01909 -0.00046 -0.00141 0.00072 0.00219 11 1PY 0.00354 0.00681 -0.01670 -0.00303 0.00727 12 1PZ 0.00173 -0.02210 -0.00536 0.00655 0.00304 13 4 C 1S -0.00540 0.00609 0.00747 -0.00086 -0.00244 14 1PX -0.00356 -0.00121 -0.00148 0.00104 0.00198 15 1PY 0.00488 -0.00479 -0.00531 0.00100 0.00203 16 1PZ 0.00048 -0.00362 0.00252 0.00085 -0.00059 17 5 H 1S -0.00419 0.00333 -0.00057 0.00616 -0.00080 18 6 H 1S 0.00464 -0.00844 0.01108 0.00270 -0.00489 19 7 H 1S -0.00070 0.00140 0.00183 -0.00022 -0.00063 20 8 Br 1S 0.00017 -0.00015 -0.00138 -0.00002 0.00062 21 1PX -0.00104 -0.00025 -0.00030 0.00020 0.00010 22 1PY -0.00153 0.00014 0.00104 0.00002 -0.00043 23 1PZ 0.00012 -0.00148 -0.00012 0.00035 0.00003 24 1D 0 0.01216 0.48958 0.64631 -0.14786 -0.25566 25 1D+1 -0.05356 -0.14310 0.02633 -0.04177 -0.03617 26 1D-1 0.00352 0.74488 -0.55983 -0.26287 0.21365 27 1D+2 -0.12245 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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 1.98056 22 1PY 0.00000 1.19954 23 1PZ 0.00000 0.00000 1.89932 24 1D 0 0.00000 0.00000 0.00000 0.00107 25 1D+1 0.00000 0.00000 0.00000 0.00000 0.00037 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 0.00225 27 1D+2 0.00000 0.00308 28 1D-2 0.00000 0.00000 0.00201 29 9 Br 1S 0.00000 0.00000 0.00000 1.98870 30 1PX 0.00000 0.00000 0.00000 0.00000 1.48489 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 1.68874 32 1PZ 0.00000 1.97062 33 1D 0 0.00000 0.00000 0.00099 34 1D+1 0.00000 0.00000 0.00000 0.00126 35 1D-1 0.00000 0.00000 0.00000 0.00000 0.00074 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 0.00125 37 1D-2 0.00000 0.00318 38 10 H 1S 0.00000 0.00000 0.81013 Gross orbital populations: 1 1 1 C 1S 1.11303 2 1PX 0.99194 3 1PY 0.99035 4 1PZ 1.06170 5 2 C 1S 1.15917 6 1PX 0.89002 7 1PY 0.93764 8 1PZ 1.07311 9 3 C 1S 1.12244 10 1PX 1.08723 11 1PY 0.89510 12 1PZ 1.06136 13 4 C 1S 1.11206 14 1PX 0.97970 15 1PY 1.04470 16 1PZ 0.98465 17 5 H 1S 0.81338 18 6 H 1S 0.82963 19 7 H 1S 0.82582 20 8 Br 1S 1.98824 21 1PX 1.98056 22 1PY 1.19954 23 1PZ 1.89932 24 1D 0 0.00107 25 1D+1 0.00037 26 1D-1 0.00225 27 1D+2 0.00308 28 1D-2 0.00201 29 9 Br 1S 1.98870 30 1PX 1.48489 31 1PY 1.68874 32 1PZ 1.97062 33 1D 0 0.00099 34 1D+1 0.00126 35 1D-1 0.00074 36 1D+2 0.00125 37 1D-2 0.00318 38 10 H 1S 0.81013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.157020 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.059948 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166123 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.121104 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.813378 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829632 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 0.825820 0.000000 0.000000 0.000000 8 Br 0.000000 7.076459 0.000000 0.000000 9 Br 0.000000 0.000000 7.140381 0.000000 10 H 0.000000 0.000000 0.000000 0.810135 Mulliken charges: 1 1 C -0.157020 2 C -0.059948 3 C -0.166123 4 C -0.121104 5 H 0.186622 6 H 0.170368 7 H 0.174180 8 Br -0.076459 9 Br -0.140381 10 H 0.189865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029602 2 C 0.129917 3 C 0.004245 4 C 0.053076 8 Br -0.076459 9 Br -0.140381 APT charges: 1 1 C -0.157020 2 C -0.059948 3 C -0.166123 4 C -0.121104 5 H 0.186622 6 H 0.170368 7 H 0.174180 8 Br -0.076459 9 Br -0.140381 10 H 0.189865 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029602 2 C 0.129917 3 C 0.004245 4 C 0.053076 8 Br -0.076459 9 Br -0.140381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1594 Y= 2.6168 Z= 0.7000 Tot= 2.9465 N-N= 1.308527317113D+02 E-N=-2.231456694327D+02 KE=-1.686649219013D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.133079 -1.064725 2 O -0.988291 -0.627479 3 O -0.975576 -0.578109 4 O -0.917762 -0.793057 5 O -0.818471 -0.756073 6 O -0.715613 -0.670929 7 O -0.638075 -0.568296 8 O -0.585533 -0.485070 9 O -0.560501 -0.469217 10 O -0.515958 -0.422156 11 O -0.467124 -0.341353 12 O -0.458066 -0.365632 13 O -0.422847 -0.295232 14 O -0.398662 -0.235732 15 O -0.396670 -0.226498 16 O -0.381459 -0.265535 17 O -0.355193 -0.268154 18 V -0.030046 -0.229795 19 V -0.011012 -0.195469 20 V -0.001944 -0.162323 21 V 0.022322 -0.219665 22 V 0.127771 -0.158274 23 V 0.157156 -0.156109 24 V 0.171130 -0.241748 25 V 0.179465 -0.191599 26 V 0.184934 -0.222152 27 V 0.193586 -0.192497 28 V 0.208588 -0.211897 29 V 4.118209 4.293430 30 V 4.131146 4.308021 31 V 4.135216 4.311717 32 V 4.158927 4.343539 33 V 4.164825 4.346120 34 V 4.183741 4.355065 35 V 4.186138 4.356695 36 V 4.215899 4.389750 37 V 4.218409 4.389124 38 V 4.232422 4.404256 Total kinetic energy from orbitals=-1.686649219013D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 45.567 -10.497 62.826 -6.094 -7.384 27.361 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 -0.000108699 0.000000097 -0.000003076 2 6 0.065796419 -0.005181502 -0.003794089 3 6 -0.065823281 0.004965113 0.003865224 4 6 0.000126209 0.000101581 -0.000070721 5 1 0.000037303 0.000040763 -0.000008179 6 1 0.000018011 0.000000300 -0.000011180 7 1 -0.000025475 0.000015004 -0.000003951 8 35 -0.000000087 0.000033230 0.000021659 9 35 -0.000019402 -0.000003834 -0.000007853 10 1 -0.000000998 0.000029249 0.000012166 ------------------------------------------------------------------- Cartesian Forces: Max 0.065823281 RMS 0.017071183 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.102884615 RMS 0.033640441 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 --- -0.00668 0.01035 0.02133 0.03579 0.04132 Eigenvalues --- 0.05195 0.05726 0.08559 0.08871 0.09301 Eigenvalues --- 0.09623 0.13177 0.13857 0.21551 0.22778 Eigenvalues --- 0.25334 0.26033 0.26560 0.26814 0.31526 Eigenvalues --- 0.39335 0.50894 0.72244 1.00782 Eigenvectors required to have negative eigenvalues: D11 D12 D2 D4 D9 1 0.46432 0.43126 0.41645 0.37456 0.25638 D10 D1 D3 A10 A1 1 0.22332 0.22257 0.18067 0.16457 0.10904 RFO step: Lambda0=4.345120682D-02 Lambda=-6.08231014D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14544069 RMS(Int)= 0.07738540 Iteration 2 RMS(Cart)= 0.11548822 RMS(Int)= 0.00747534 Iteration 3 RMS(Cart)= 0.00671173 RMS(Int)= 0.00088669 Iteration 4 RMS(Cart)= 0.00003150 RMS(Int)= 0.00088617 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00088617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55103 0.01878 0.00000 0.02634 0.02634 2.57737 R2 2.73194 0.06248 0.00000 -0.00132 -0.00132 2.73061 R3 2.03247 0.00003 0.00000 0.00684 0.00684 2.03931 R4 3.65508 -0.00001 0.00000 -0.02062 -0.02062 3.63446 R5 2.05620 0.00001 0.00000 -0.01036 -0.01036 2.04583 R6 2.55562 0.02207 0.00000 0.03095 0.03095 2.58657 R7 2.07399 -0.00002 0.00000 -0.01166 -0.01166 2.06233 R8 3.62214 -0.00004 0.00000 -0.02159 -0.02159 3.60055 R9 2.04057 0.00002 0.00000 -0.00010 -0.00010 2.04047 A1 1.77242 0.10288 0.00000 0.10644 0.10618 1.87860 A2 2.27148 -0.04867 0.00000 -0.08205 -0.08223 2.18925 A3 2.22920 -0.05173 0.00000 -0.03073 -0.03108 2.19812 A4 2.07179 0.00001 0.00000 0.02070 0.01822 2.09001 A5 2.30499 -0.00003 0.00000 -0.07414 -0.07659 2.22839 A6 1.88084 0.00002 0.00000 0.02732 0.02468 1.90552 A7 2.10032 -0.00001 0.00000 0.03843 0.03723 2.13755 A8 2.26724 0.00003 0.00000 -0.11220 -0.11340 2.15384 A9 1.85472 -0.00001 0.00000 0.04567 0.04435 1.89907 A10 1.84517 0.10215 0.00000 0.06476 0.06478 1.90995 A11 2.18961 -0.05078 0.00000 0.00163 0.00173 2.19134 A12 2.21918 -0.04608 0.00000 -0.06553 -0.06558 2.15360 D1 2.87997 0.00817 0.00000 -0.29498 -0.29504 2.58492 D2 -0.53540 0.00818 0.00000 -0.42614 -0.42545 -0.96084 D3 -0.11590 -0.00822 0.00000 -0.25093 -0.25163 -0.36753 D4 2.75192 -0.00821 0.00000 -0.38209 -0.38203 2.36989 D5 -0.54732 -0.02970 0.00000 0.19228 0.19236 -0.35495 D6 2.35127 -0.01138 0.00000 0.18725 0.18775 2.53901 D7 2.45348 -0.01402 0.00000 0.14330 0.14280 2.59627 D8 -0.93113 0.00429 0.00000 0.13826 0.13818 -0.79294 D9 2.72298 0.00921 0.00000 -0.30311 -0.30356 2.41942 D10 -0.17016 -0.00922 0.00000 -0.31084 -0.31086 -0.48101 D11 -0.84000 0.00922 0.00000 -0.38233 -0.38232 -1.22232 D12 2.55005 -0.00921 0.00000 -0.39007 -0.38961 2.16044 Item Value Threshold Converged? Maximum Force 0.102885 0.000450 NO RMS Force 0.033640 0.000300 NO Maximum Displacement 0.559340 0.001800 NO RMS Displacement 0.221187 0.001200 NO Predicted change in Energy= 2.157457D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241033 1.759070 -0.445891 2 6 0 0.679230 0.820356 0.441230 3 6 0 -1.673624 0.951938 0.533950 4 6 0 -1.154970 2.006917 -0.167125 5 1 0 0.784889 2.103465 -1.312029 6 1 0 -2.358404 1.086014 1.373066 7 1 0 -1.655601 2.958515 -0.265755 8 35 0 -1.962303 -0.771626 -0.225175 9 35 0 2.052024 -0.420556 -0.082752 10 1 0 0.624462 0.854656 1.521908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363885 0.000000 3 C 2.297272 2.358354 0.000000 4 C 1.444978 2.267667 1.368755 0.000000 5 H 1.079159 2.175189 3.282977 2.254591 0.000000 6 H 3.243251 3.188434 1.091337 2.160673 4.257374 7 H 2.251297 3.243916 2.160140 1.079768 2.789587 8 Br 3.362711 3.155344 1.905329 2.894038 4.122434 9 Br 2.856979 1.923274 4.018023 4.023003 3.080168 10 H 2.199367 1.082608 2.503343 2.710520 3.101042 6 7 8 9 10 6 H 0.000000 7 H 2.585716 0.000000 8 Br 2.482357 3.742948 0.000000 9 Br 4.882728 5.019771 4.032165 0.000000 10 H 2.995525 3.580594 3.519722 2.497805 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 0.347558 1.749182 -0.479565 2 6 0 0.794553 0.865007 0.457778 3 6 0 -1.557472 1.001200 0.563911 4 6 0 -1.046065 2.012770 -0.203342 5 1 0 0.883256 2.041618 -1.369561 6 1 0 -2.234728 1.184742 1.399766 7 1 0 -1.548355 2.956677 -0.353821 8 35 0 -1.851597 -0.764537 -0.088729 9 35 0 2.163564 -0.404477 -0.003958 10 1 0 0.749554 0.963494 1.534958 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5834595 0.7051768 0.5747887 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 129.1874583814 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.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999744 0.003306 -0.004602 0.021898 Ang= 2.59 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) = 0.119945389766 A.U. after 17 cycles NFock= 16 Conv=0.90D-08 -V/T= 1.0071 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 -0.015214827 -0.011624886 -0.008803375 2 6 0.033497232 0.007362398 -0.002465004 3 6 -0.031485750 0.003009926 -0.006308153 4 6 0.017556899 0.002572861 0.015976055 5 1 -0.002456794 -0.000975845 -0.003692727 6 1 -0.003084066 0.001243906 -0.002662939 7 1 0.003253254 0.004054814 0.002853252 8 35 0.011067525 -0.001543302 0.005044575 9 35 -0.000137667 0.002277951 0.000405069 10 1 -0.012995805 -0.006377822 -0.000346753 ------------------------------------------------------------------- Cartesian Forces: Max 0.033497232 RMS 0.011069625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030650348 RMS 0.010765079 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 --- -0.00768 0.01635 0.02140 0.03581 0.04095 Eigenvalues --- 0.05254 0.05772 0.08629 0.08872 0.09303 Eigenvalues --- 0.09616 0.13173 0.13888 0.21550 0.22787 Eigenvalues --- 0.25302 0.26034 0.26559 0.26821 0.31500 Eigenvalues --- 0.39405 0.50595 0.72244 1.00165 Eigenvectors required to have negative eigenvalues: D12 D11 D2 D4 D10 1 0.41661 0.40384 0.39362 0.38061 0.25795 D9 D1 A10 D3 A1 1 0.24518 0.21261 0.20080 0.19961 0.13798 RFO step: Lambda0=3.778295155D-02 Lambda=-9.88210671D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.21372425 RMS(Int)= 0.07516612 Iteration 2 RMS(Cart)= 0.09239274 RMS(Int)= 0.00516522 Iteration 3 RMS(Cart)= 0.00525311 RMS(Int)= 0.00127237 Iteration 4 RMS(Cart)= 0.00002089 RMS(Int)= 0.00127219 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57737 0.00273 0.00000 0.05916 0.05916 2.63653 R2 2.73061 0.00708 0.00000 -0.07157 -0.07157 2.65904 R3 2.03931 0.00141 0.00000 -0.00020 -0.00020 2.03911 R4 3.63446 -0.00168 0.00000 0.01167 0.01167 3.64613 R5 2.04583 0.00011 0.00000 -0.00451 -0.00451 2.04132 R6 2.58657 0.00481 0.00000 0.06390 0.06390 2.65047 R7 2.06233 0.00004 0.00000 -0.00389 -0.00389 2.05844 R8 3.60055 -0.00229 0.00000 -0.01407 -0.01407 3.58648 R9 2.04047 0.00180 0.00000 -0.01037 -0.01037 2.03009 A1 1.87860 0.02840 0.00000 -0.07414 -0.07444 1.80416 A2 2.18925 -0.01192 0.00000 -0.00312 -0.00354 2.18571 A3 2.19812 -0.01523 0.00000 0.08555 0.08539 2.28351 A4 2.09001 -0.00053 0.00000 -0.02702 -0.02791 2.06210 A5 2.22839 0.00141 0.00000 0.00170 0.00083 2.22923 A6 1.90552 0.00173 0.00000 0.00044 -0.00053 1.90499 A7 2.13755 -0.00140 0.00000 -0.00503 -0.00597 2.13158 A8 2.15384 0.00510 0.00000 -0.00027 -0.00121 2.15263 A9 1.89907 0.00163 0.00000 0.03981 0.03881 1.93787 A10 1.90995 0.03065 0.00000 -0.10633 -0.10890 1.80106 A11 2.19134 -0.01541 0.00000 0.10888 0.10667 2.29800 A12 2.15360 -0.01284 0.00000 0.02734 0.02449 2.17809 D1 2.58492 0.00549 0.00000 -0.28475 -0.28550 2.29942 D2 -0.96084 0.01437 0.00000 -0.36680 -0.36722 -1.32807 D3 -0.36753 -0.00031 0.00000 -0.33859 -0.33817 -0.70569 D4 2.36989 0.00858 0.00000 -0.42064 -0.41989 1.95000 D5 -0.35495 -0.00861 0.00000 -0.13887 -0.14120 -0.49615 D6 2.53901 0.00078 0.00000 -0.01142 -0.01022 2.52880 D7 2.59627 -0.00228 0.00000 -0.09705 -0.09825 2.49802 D8 -0.79294 0.00711 0.00000 0.03040 0.03273 -0.76021 D9 2.41942 0.00805 0.00000 -0.28429 -0.28624 2.13318 D10 -0.48101 -0.00046 0.00000 -0.42298 -0.42133 -0.90234 D11 -1.22232 0.02200 0.00000 -0.18615 -0.18780 -1.41012 D12 2.16044 0.01349 0.00000 -0.32484 -0.32289 1.83754 Item Value Threshold Converged? Maximum Force 0.030650 0.000450 NO RMS Force 0.010765 0.000300 NO Maximum Displacement 0.853175 0.001800 NO RMS Displacement 0.288219 0.001200 NO Predicted change in Energy= 2.886773D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207698 1.819940 -0.459176 2 6 0 0.602045 0.943781 0.552458 3 6 0 -1.550051 0.857242 0.452703 4 6 0 -1.154243 2.042457 -0.184321 5 1 0 0.812556 2.105952 -1.305755 6 1 0 -1.980103 0.853181 1.453485 7 1 0 -1.772580 2.913631 -0.297411 8 35 0 -1.989799 -0.733678 -0.484081 9 35 0 1.600543 -0.630527 0.055143 10 1 0 0.800671 1.176770 1.588381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395194 0.000000 3 C 2.201816 2.156145 0.000000 4 C 1.407104 2.198745 1.402568 0.000000 5 H 1.079052 2.201797 3.198963 2.264938 0.000000 6 H 3.062575 2.736338 1.089277 2.186054 4.120896 7 H 2.268001 3.200223 2.200210 1.074279 2.889988 8 Br 3.369062 3.256676 1.897886 2.914607 4.073308 9 Br 2.865193 1.929447 3.506816 3.845911 3.156151 10 H 2.226606 1.080219 2.630163 2.777332 3.039662 6 7 8 9 10 6 H 0.000000 7 H 2.711855 0.000000 8 Br 2.504472 3.658537 0.000000 9 Br 4.120409 4.905437 3.632073 0.000000 10 H 2.802786 3.632425 3.966312 2.501387 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 0.369724 1.853780 -0.587762 2 6 0 0.916894 1.096667 0.448553 3 6 0 -1.226585 0.949313 0.629500 4 6 0 -0.955374 2.071238 -0.167323 5 1 0 0.855281 2.064843 -1.527997 6 1 0 -1.530111 1.038713 1.671808 7 1 0 -1.614220 2.911128 -0.288076 8 35 0 -1.719777 -0.740021 -0.081051 9 35 0 1.903449 -0.496578 -0.010845 10 1 0 1.232554 1.440306 1.422794 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3573197 0.8611871 0.6629188 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 130.6071441896 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.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 0.004164 -0.009660 0.014968 Ang= 2.10 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) = 0.139040023881 A.U. after 19 cycles NFock= 18 Conv=0.35D-08 -V/T= 1.0083 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 -0.024101451 0.024179521 -0.015465516 2 6 -0.011795777 -0.034203113 0.004726077 3 6 0.020893884 -0.014412746 0.031683370 4 6 0.024467526 0.014226719 -0.017459240 5 1 -0.002344442 0.003455006 -0.000192756 6 1 -0.007329165 0.000861622 -0.002385333 7 1 0.002516489 0.002064355 -0.002577988 8 35 0.006413626 0.000461723 -0.000068296 9 35 0.001603390 0.001996037 0.000505717 10 1 -0.010324080 0.001370875 0.001233965 ------------------------------------------------------------------- Cartesian Forces: Max 0.034203113 RMS 0.013836009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043153126 RMS 0.016835533 Search for a saddle point. Step number 3 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.07089 0.01574 0.02140 0.03880 0.04735 Eigenvalues --- 0.05312 0.06149 0.08624 0.08825 0.09301 Eigenvalues --- 0.09619 0.13166 0.13904 0.21631 0.22803 Eigenvalues --- 0.25357 0.26035 0.26569 0.26821 0.31543 Eigenvalues --- 0.39430 0.51106 0.72244 1.00247 Eigenvectors required to have negative eigenvalues: D11 D12 D2 D4 A10 1 -0.41371 -0.41028 -0.40292 -0.37291 -0.22854 D9 D10 D1 A1 D3 1 -0.21908 -0.21565 -0.20777 -0.18446 -0.17776 RFO step: Lambda0=3.845822473D-03 Lambda=-1.99400844D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16032231 RMS(Int)= 0.00972748 Iteration 2 RMS(Cart)= 0.01187459 RMS(Int)= 0.00008881 Iteration 3 RMS(Cart)= 0.00006457 RMS(Int)= 0.00007614 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63653 0.01825 0.00000 0.02232 0.02232 2.65886 R2 2.65904 -0.04315 0.00000 -0.04656 -0.04656 2.61248 R3 2.03911 -0.00025 0.00000 0.00047 0.00047 2.03959 R4 3.64613 -0.00093 0.00000 -0.00988 -0.00988 3.63625 R5 2.04132 -0.00042 0.00000 0.00608 0.00608 2.04740 R6 2.65047 0.01870 0.00000 0.02240 0.02240 2.67287 R7 2.05844 0.00070 0.00000 0.00131 0.00131 2.05975 R8 3.58648 -0.00184 0.00000 0.01041 0.01041 3.59689 R9 2.03009 0.00050 0.00000 0.00774 0.00774 2.03783 A1 1.80416 -0.04243 0.00000 0.01006 0.01003 1.81419 A2 2.18571 0.02159 0.00000 0.00549 0.00545 2.19116 A3 2.28351 0.01913 0.00000 -0.01745 -0.01746 2.26605 A4 2.06210 0.00251 0.00000 0.00100 0.00100 2.06310 A5 2.22923 -0.00435 0.00000 -0.00952 -0.00952 2.21970 A6 1.90499 0.00270 0.00000 0.01244 0.01244 1.91743 A7 2.13158 0.00164 0.00000 -0.02196 -0.02202 2.10956 A8 2.15263 -0.00332 0.00000 0.02612 0.02606 2.17869 A9 1.93787 0.00205 0.00000 -0.01274 -0.01281 1.92506 A10 1.80106 -0.03761 0.00000 0.04446 0.04441 1.84546 A11 2.29800 0.01627 0.00000 -0.04363 -0.04365 2.25435 A12 2.17809 0.02015 0.00000 -0.00297 -0.00305 2.17504 D1 2.29942 -0.00114 0.00000 0.06463 0.06458 2.36400 D2 -1.32807 0.00204 0.00000 0.07856 0.07850 -1.24957 D3 -0.70569 0.00991 0.00000 0.07922 0.07927 -0.62642 D4 1.95000 0.01308 0.00000 0.09314 0.09320 2.04320 D5 -0.49615 0.02848 0.00000 0.17326 0.17308 -0.32307 D6 2.52880 0.01749 0.00000 0.15417 0.15425 2.68304 D7 2.49802 0.01635 0.00000 0.16031 0.16024 2.65826 D8 -0.76021 0.00536 0.00000 0.14122 0.14141 -0.61881 D9 2.13318 0.00207 0.00000 0.10506 0.10492 2.23810 D10 -0.90234 0.01200 0.00000 0.12632 0.12644 -0.77590 D11 -1.41012 0.00370 0.00000 0.07506 0.07494 -1.33518 D12 1.83754 0.01363 0.00000 0.09632 0.09646 1.93401 Item Value Threshold Converged? Maximum Force 0.043153 0.000450 NO RMS Force 0.016836 0.000300 NO Maximum Displacement 0.410597 0.001800 NO RMS Displacement 0.161456 0.001200 NO Predicted change in Energy=-9.189397D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.216326 1.846058 -0.438921 2 6 0 0.583676 0.861520 0.496709 3 6 0 -1.566396 0.896777 0.506206 4 6 0 -1.133100 2.038183 -0.207959 5 1 0 0.840868 2.217236 -1.237087 6 1 0 -2.118392 0.997968 1.440604 7 1 0 -1.738022 2.911659 -0.392353 8 35 0 -1.884579 -0.813229 -0.266802 9 35 0 1.701529 -0.587070 -0.098791 10 1 0 0.674827 0.979648 1.569821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407006 0.000000 3 C 2.229909 2.150382 0.000000 4 C 1.382464 2.197365 1.414420 0.000000 5 H 1.079303 2.215888 3.252322 2.233319 0.000000 6 H 3.114928 2.865437 1.089972 2.184172 4.172992 7 H 2.226466 3.222388 2.212829 1.078375 2.801156 8 Br 3.393410 3.078964 1.903393 2.949362 4.189658 9 Br 2.870823 1.924221 3.639664 3.865099 3.146519 10 H 2.235158 1.083435 2.482181 2.747653 3.072120 6 7 8 9 10 6 H 0.000000 7 H 2.677055 0.000000 8 Br 2.500068 3.729883 0.000000 9 Br 4.412922 4.915058 3.597159 0.000000 10 H 2.796266 3.661233 3.624659 2.508583 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 0.358401 1.912758 -0.476760 2 6 0 0.773799 1.001388 0.511427 3 6 0 -1.375713 0.977828 0.567869 4 6 0 -0.990867 2.082116 -0.227759 5 1 0 0.954953 2.248568 -1.311177 6 1 0 -1.910603 1.124039 1.506248 7 1 0 -1.624633 2.924788 -0.453892 8 35 0 -1.660354 -0.786775 -0.086394 9 35 0 1.920425 -0.451315 -0.015384 10 1 0 0.884073 1.191229 1.572385 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3329855 0.8749155 0.6658656 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 130.6001259620 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.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 -0.006540 0.008612 -0.013580 Ang= -1.99 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) = 0.129791309813 A.U. after 17 cycles NFock= 16 Conv=0.93D-08 -V/T= 1.0077 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 -0.004544763 0.005721644 -0.011458685 2 6 -0.007476301 -0.014117166 0.006394150 3 6 0.017416433 -0.008719194 0.012226604 4 6 0.002125701 0.009484153 -0.004380404 5 1 -0.000702900 0.001758800 0.000123059 6 1 -0.002039764 -0.000154124 -0.001865876 7 1 0.000571737 0.000720857 -0.000349407 8 35 0.001923211 0.001875341 -0.001082614 9 35 -0.001629084 0.001764923 0.001086491 10 1 -0.005644269 0.001664767 -0.000693320 ------------------------------------------------------------------- Cartesian Forces: Max 0.017416433 RMS 0.006287432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034452202 RMS 0.011148101 Search for a saddle point. Step number 4 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04621 0.02131 0.02763 0.04361 0.04943 Eigenvalues --- 0.05749 0.07712 0.08611 0.09036 0.09411 Eigenvalues --- 0.10179 0.13180 0.13912 0.21355 0.22710 Eigenvalues --- 0.25220 0.26033 0.26538 0.26798 0.31355 Eigenvalues --- 0.37593 0.47554 0.72241 0.99128 Eigenvectors required to have negative eigenvalues: D2 D11 D4 D12 D1 1 -0.44028 -0.40508 -0.39233 -0.39217 -0.21061 D5 D9 D6 D10 D3 1 0.19990 -0.19138 0.18554 -0.17848 -0.16266 RFO step: Lambda0=2.903247803D-03 Lambda=-1.10888134D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10210283 RMS(Int)= 0.00490692 Iteration 2 RMS(Cart)= 0.00821784 RMS(Int)= 0.00069523 Iteration 3 RMS(Cart)= 0.00004320 RMS(Int)= 0.00069478 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00069478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65886 0.00814 0.00000 0.02388 0.02388 2.68274 R2 2.61248 -0.01831 0.00000 0.00274 0.00274 2.61521 R3 2.03959 0.00011 0.00000 -0.00941 -0.00941 2.03018 R4 3.63625 -0.00261 0.00000 -0.02944 -0.02944 3.60681 R5 2.04740 -0.00098 0.00000 0.00627 0.00627 2.05367 R6 2.67287 0.00503 0.00000 0.01444 0.01444 2.68731 R7 2.05975 -0.00058 0.00000 -0.00467 -0.00467 2.05508 R8 3.59689 -0.00157 0.00000 0.02149 0.02149 3.61838 R9 2.03783 0.00032 0.00000 -0.00713 -0.00713 2.03070 A1 1.81419 -0.03445 0.00000 -0.05839 -0.05994 1.75425 A2 2.19116 0.01780 0.00000 0.04397 0.04243 2.23359 A3 2.26605 0.01619 0.00000 0.02931 0.02773 2.29378 A4 2.06310 0.00326 0.00000 0.02016 0.01928 2.08238 A5 2.21970 -0.00445 0.00000 -0.01398 -0.01485 2.20485 A6 1.91743 0.00220 0.00000 0.02467 0.02374 1.94117 A7 2.10956 0.00245 0.00000 -0.00046 -0.00162 2.10794 A8 2.17869 -0.00551 0.00000 -0.01319 -0.01433 2.16436 A9 1.92506 0.00236 0.00000 -0.01838 -0.01967 1.90540 A10 1.84546 -0.03367 0.00000 -0.06382 -0.06423 1.78124 A11 2.25435 0.01622 0.00000 0.01353 0.01307 2.26742 A12 2.17504 0.01697 0.00000 0.05681 0.05644 2.23148 D1 2.36400 -0.00098 0.00000 0.11632 0.11639 2.48039 D2 -1.24957 0.00250 0.00000 0.20654 0.20688 -1.04269 D3 -0.62642 0.00131 0.00000 0.02053 0.02020 -0.60622 D4 2.04320 0.00479 0.00000 0.11076 0.11069 2.15388 D5 -0.32307 0.00679 0.00000 -0.09015 -0.08968 -0.41275 D6 2.68304 0.00348 0.00000 -0.03404 -0.03421 2.64884 D7 2.65826 0.00423 0.00000 0.01262 0.01278 2.67104 D8 -0.61881 0.00093 0.00000 0.06872 0.06825 -0.55056 D9 2.23810 0.00130 0.00000 0.16871 0.16881 2.40691 D10 -0.77590 0.00422 0.00000 0.11952 0.11893 -0.65697 D11 -1.33518 -0.00011 0.00000 0.07012 0.07071 -1.26447 D12 1.93401 0.00281 0.00000 0.02093 0.02083 1.95484 Item Value Threshold Converged? Maximum Force 0.034452 0.000450 NO RMS Force 0.011148 0.000300 NO Maximum Displacement 0.288347 0.001800 NO RMS Displacement 0.103755 0.001200 NO Predicted change in Energy=-4.504187D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196374 1.820504 -0.513496 2 6 0 0.540973 0.859721 0.473184 3 6 0 -1.480158 0.893894 0.530684 4 6 0 -1.117656 2.079863 -0.165257 5 1 0 0.800189 2.178769 -1.326652 6 1 0 -2.064272 0.942733 1.446700 7 1 0 -1.704501 2.969600 -0.302184 8 35 0 -1.781174 -0.796080 -0.317668 9 35 0 1.664721 -0.607517 -0.003597 10 1 0 0.522240 1.007263 1.549713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419644 0.000000 3 C 2.181668 2.022238 0.000000 4 C 1.383912 2.155784 1.422063 0.000000 5 H 1.074323 2.246439 3.209452 2.244271 0.000000 6 H 3.118232 2.782432 1.087502 2.188047 4.174255 7 H 2.231232 3.177253 2.247789 1.074602 2.819295 8 Br 3.285660 2.959644 1.914765 2.955425 4.065860 9 Br 2.882938 1.908643 3.525614 3.871662 3.203323 10 H 2.241513 1.086754 2.249638 2.604007 3.118198 6 7 8 9 10 6 H 0.000000 7 H 2.701152 0.000000 8 Br 2.493313 3.766493 0.000000 9 Br 4.290923 4.923066 3.465313 0.000000 10 H 2.589367 3.498381 3.470573 2.515064 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 0.227172 1.891301 -0.568056 2 6 0 0.688078 1.018570 0.452384 3 6 0 -1.324643 0.931605 0.627993 4 6 0 -1.079581 2.090814 -0.158418 5 1 0 0.760162 2.233475 -1.435816 6 1 0 -1.858854 1.002709 1.572568 7 1 0 -1.729949 2.932095 -0.313454 8 35 0 -1.561427 -0.824434 -0.097670 9 35 0 1.876936 -0.403998 -0.001302 10 1 0 0.719649 1.233113 1.517283 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3163208 0.9382984 0.7031816 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 131.5614886849 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.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 -0.000472 -0.001073 -0.016727 Ang= -1.92 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) = 0.125652163114 A.U. after 17 cycles NFock= 16 Conv=0.47D-08 -V/T= 1.0074 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 -0.001170984 0.014368057 0.001577966 2 6 -0.017530828 -0.012434240 0.006949542 3 6 0.013724059 -0.008394856 0.007867343 4 6 0.001736051 0.004693644 -0.015934641 5 1 0.000271440 0.000463136 0.000440611 6 1 0.001203249 -0.000547668 0.001729118 7 1 -0.001121869 -0.001065280 -0.000338761 8 35 -0.003602879 0.000091432 -0.002557526 9 35 0.000124641 -0.001426074 -0.000223976 10 1 0.006367118 0.004251848 0.000490324 ------------------------------------------------------------------- Cartesian Forces: Max 0.017530828 RMS 0.006851838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021352398 RMS 0.007599857 Search for a saddle point. Step number 5 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00892 0.02153 0.03237 0.04363 0.05450 Eigenvalues --- 0.06126 0.07735 0.08616 0.09019 0.09430 Eigenvalues --- 0.09864 0.13186 0.13912 0.21063 0.22687 Eigenvalues --- 0.25088 0.26033 0.26518 0.26792 0.31157 Eigenvalues --- 0.36746 0.46194 0.72232 0.98653 Eigenvectors required to have negative eigenvalues: D12 D8 D11 D7 D4 1 0.49776 -0.44324 0.35206 -0.28976 0.27464 D3 D6 A10 D9 A12 1 0.24501 -0.23047 0.17761 -0.13060 -0.12480 RFO step: Lambda0=1.386381849D-02 Lambda=-7.01882357D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11002080 RMS(Int)= 0.05588883 Iteration 2 RMS(Cart)= 0.04432127 RMS(Int)= 0.00468047 Iteration 3 RMS(Cart)= 0.00337397 RMS(Int)= 0.00417869 Iteration 4 RMS(Cart)= 0.00000720 RMS(Int)= 0.00417868 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00417868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68274 0.00884 0.00000 -0.03990 -0.03990 2.64284 R2 2.61521 -0.01464 0.00000 0.04906 0.04906 2.66427 R3 2.03018 -0.00003 0.00000 0.00728 0.00728 2.03746 R4 3.60681 0.00123 0.00000 0.00616 0.00616 3.61298 R5 2.05367 0.00095 0.00000 -0.00305 -0.00305 2.05062 R6 2.68731 0.00794 0.00000 -0.03783 -0.03783 2.64948 R7 2.05508 0.00079 0.00000 -0.00019 -0.00019 2.05489 R8 3.61838 0.00162 0.00000 -0.02110 -0.02110 3.59728 R9 2.03070 -0.00023 0.00000 0.01060 0.01060 2.04131 A1 1.75425 -0.01941 0.00000 0.03496 0.02722 1.78147 A2 2.23359 0.00958 0.00000 0.01830 0.00890 2.24249 A3 2.29378 0.00955 0.00000 -0.06541 -0.07170 2.22208 A4 2.08238 0.00145 0.00000 0.02064 0.01942 2.10180 A5 2.20485 -0.00351 0.00000 -0.05277 -0.05398 2.15087 A6 1.94117 0.00049 0.00000 0.00427 0.00293 1.94411 A7 2.10794 0.00217 0.00000 0.03649 0.02840 2.13633 A8 2.16436 -0.00499 0.00000 0.00534 -0.00275 2.16161 A9 1.90540 0.00084 0.00000 0.06025 0.05191 1.95731 A10 1.78124 -0.02135 0.00000 0.06751 0.06278 1.84402 A11 2.26742 0.01152 0.00000 -0.02353 -0.02868 2.23874 A12 2.23148 0.00944 0.00000 -0.05735 -0.06179 2.16969 D1 2.48039 -0.00350 0.00000 0.05478 0.05155 2.53194 D2 -1.04269 -0.00859 0.00000 -0.03662 -0.03938 -1.08207 D3 -0.60622 0.00137 0.00000 0.27050 0.27325 -0.33297 D4 2.15388 -0.00373 0.00000 0.17909 0.18232 2.33620 D5 -0.41275 0.00687 0.00000 -0.06968 -0.07318 -0.48593 D6 2.64884 0.00176 0.00000 -0.24693 -0.25166 2.39717 D7 2.67104 0.00170 0.00000 -0.29232 -0.28759 2.38346 D8 -0.55056 -0.00341 0.00000 -0.46957 -0.46607 -1.01662 D9 2.40691 -0.00392 0.00000 -0.07059 -0.07019 2.33672 D10 -0.65697 0.00087 0.00000 0.09962 0.09752 -0.55945 D11 -1.26447 -0.00824 0.00000 0.18580 0.18790 -1.07657 D12 1.95484 -0.00345 0.00000 0.35601 0.35561 2.31045 Item Value Threshold Converged? Maximum Force 0.021352 0.000450 NO RMS Force 0.007600 0.000300 NO Maximum Displacement 0.346610 0.001800 NO RMS Displacement 0.128238 0.001200 NO Predicted change in Energy= 7.373979D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.209158 1.791897 -0.496141 2 6 0 0.571585 0.853873 0.475785 3 6 0 -1.608610 0.914232 0.476320 4 6 0 -1.128482 2.072855 -0.150420 5 1 0 0.706546 2.022503 -1.424522 6 1 0 -2.173689 0.945538 1.404838 7 1 0 -1.623987 3.032195 -0.118766 8 35 0 -1.726447 -0.782526 -0.378553 9 35 0 1.766506 -0.574922 0.044407 10 1 0 0.584158 1.073105 1.538477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398528 0.000000 3 C 2.240593 2.181030 0.000000 4 C 1.409873 2.183638 1.402046 0.000000 5 H 1.078177 2.234967 3.193965 2.234547 0.000000 6 H 3.163543 2.899667 1.087401 2.186808 4.178623 7 H 2.245256 3.149462 2.200030 1.080213 2.855847 8 Br 3.223049 2.947651 1.903597 2.926228 3.857680 9 Br 2.884330 1.911905 3.714234 3.928058 3.166684 10 H 2.190196 1.085143 2.441649 2.604805 3.113791 6 7 8 9 10 6 H 0.000000 7 H 2.641530 0.000000 8 Br 2.523234 3.824929 0.000000 9 Br 4.437083 4.953117 3.524587 0.000000 10 H 2.764029 3.385320 3.529486 2.519164 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 0.163299 1.834817 -0.590565 2 6 0 0.672076 1.014722 0.421597 3 6 0 -1.499478 0.923143 0.602866 4 6 0 -1.160493 2.051803 -0.156705 5 1 0 0.566773 2.015706 -1.573903 6 1 0 -1.990295 0.997790 1.570320 7 1 0 -1.724020 2.973355 -0.162862 8 35 0 -1.553985 -0.847185 -0.094737 9 35 0 1.935229 -0.360300 0.010334 10 1 0 0.751587 1.328227 1.457419 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3719295 0.8994066 0.6853539 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 131.0098716947 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.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 0.006256 0.001074 -0.012362 Ang= 1.59 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) = 0.129073942993 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 1.0077 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 -0.001387743 -0.012825113 -0.003457952 2 6 0.020559257 0.010506527 -0.008691159 3 6 0.001476602 0.010680085 0.003334847 4 6 -0.009196728 -0.002309558 0.012139415 5 1 0.002161918 0.001426676 0.002211562 6 1 -0.006210494 -0.000082372 -0.004167141 7 1 0.000848437 -0.000582026 -0.002771325 8 35 -0.002564945 -0.002204762 0.000072385 9 35 0.001060773 0.000498554 0.000229550 10 1 -0.006747077 -0.005108012 0.001099818 ------------------------------------------------------------------- Cartesian Forces: Max 0.020559257 RMS 0.006617138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026850770 RMS 0.009147868 Search for a saddle point. Step number 6 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 2 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.11133 0.02284 0.03628 0.04133 0.04998 Eigenvalues --- 0.05623 0.07092 0.08530 0.09177 0.09346 Eigenvalues --- 0.09623 0.13181 0.13883 0.20214 0.22587 Eigenvalues --- 0.24649 0.26033 0.26432 0.26788 0.29734 Eigenvalues --- 0.33653 0.43116 0.72177 0.95685 Eigenvectors required to have negative eigenvalues: D12 D4 D11 A10 A1 1 0.42739 0.35091 0.32039 0.31838 0.27868 D3 D2 R1 A3 R2 1 0.23617 0.23329 -0.19171 -0.18945 0.18710 RFO step: Lambda0=7.326301884D-03 Lambda=-9.73032039D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06487711 RMS(Int)= 0.00426047 Iteration 2 RMS(Cart)= 0.00358139 RMS(Int)= 0.00174164 Iteration 3 RMS(Cart)= 0.00001335 RMS(Int)= 0.00174160 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00174160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64284 -0.00522 0.00000 0.01643 0.01643 2.65926 R2 2.66427 0.01805 0.00000 -0.01757 -0.01757 2.64671 R3 2.03746 -0.00060 0.00000 -0.00344 -0.00344 2.03402 R4 3.61298 0.00024 0.00000 -0.00247 -0.00247 3.61051 R5 2.05062 -0.00003 0.00000 0.00323 0.00323 2.05385 R6 2.64948 -0.00478 0.00000 0.01416 0.01416 2.66364 R7 2.05489 -0.00033 0.00000 0.00011 0.00011 2.05500 R8 3.59728 0.00209 0.00000 0.02035 0.02035 3.61763 R9 2.04131 -0.00099 0.00000 -0.00627 -0.00627 2.03503 A1 1.78147 0.02546 0.00000 0.00566 0.00370 1.78517 A2 2.24249 -0.01417 0.00000 -0.01659 -0.01886 2.22364 A3 2.22208 -0.00903 0.00000 0.04025 0.03862 2.26070 A4 2.10180 -0.00127 0.00000 -0.00636 -0.00678 2.09502 A5 2.15087 0.00485 0.00000 0.02906 0.02864 2.17951 A6 1.94411 -0.00130 0.00000 -0.00243 -0.00288 1.94123 A7 2.13633 -0.00197 0.00000 -0.00027 -0.00501 2.13132 A8 2.16161 0.00358 0.00000 -0.00914 -0.01388 2.14774 A9 1.95731 -0.00331 0.00000 -0.03186 -0.03705 1.92026 A10 1.84402 0.02685 0.00000 -0.02203 -0.02270 1.82132 A11 2.23874 -0.01382 0.00000 0.01028 0.00955 2.24830 A12 2.16969 -0.01175 0.00000 0.02765 0.02702 2.19670 D1 2.53194 0.00565 0.00000 -0.00521 -0.00640 2.52554 D2 -1.08207 0.01116 0.00000 0.04619 0.04513 -1.03694 D3 -0.33297 -0.00247 0.00000 -0.11957 -0.11851 -0.45148 D4 2.33620 0.00304 0.00000 -0.06818 -0.06698 2.26922 D5 -0.48593 -0.00477 0.00000 0.05384 0.05272 -0.43321 D6 2.39717 -0.00005 0.00000 0.12260 0.12122 2.51839 D7 2.38346 0.00199 0.00000 0.15401 0.15540 2.53885 D8 -1.01662 0.00671 0.00000 0.22278 0.22389 -0.79273 D9 2.33672 0.00800 0.00000 0.07267 0.07199 2.40870 D10 -0.55945 0.00425 0.00000 0.01022 0.00913 -0.55032 D11 -1.07657 -0.00059 0.00000 -0.12905 -0.12796 -1.20453 D12 2.31045 -0.00434 0.00000 -0.19150 -0.19082 2.11963 Item Value Threshold Converged? Maximum Force 0.026851 0.000450 NO RMS Force 0.009148 0.000300 NO Maximum Displacement 0.183192 0.001800 NO RMS Displacement 0.065996 0.001200 NO Predicted change in Energy=-1.536017D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.204566 1.798560 -0.501389 2 6 0 0.578358 0.850722 0.469257 3 6 0 -1.552596 0.907975 0.521597 4 6 0 -1.126791 2.066577 -0.158939 5 1 0 0.760146 2.094148 -1.374605 6 1 0 -2.159424 0.956922 1.422667 7 1 0 -1.663995 2.998182 -0.215707 8 35 0 -1.802292 -0.780183 -0.345909 9 35 0 1.777431 -0.564681 0.011830 10 1 0 0.561334 1.020528 1.542625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407221 0.000000 3 C 2.219743 2.132365 0.000000 4 C 1.400577 2.186428 1.409538 0.000000 5 H 1.076359 2.231364 3.217354 2.244803 0.000000 6 H 3.162086 2.900985 1.087457 2.190694 4.200226 7 H 2.238800 3.179450 2.219233 1.076893 2.834922 8 Br 3.271325 2.998640 1.914365 2.931775 3.985735 9 Br 2.884824 1.910598 3.676637 3.922651 3.166456 10 H 2.215989 1.086849 2.350291 2.615206 3.114870 6 7 8 9 10 6 H 0.000000 7 H 2.663918 0.000000 8 Br 2.504584 3.783137 0.000000 9 Br 4.450232 4.958748 3.604003 0.000000 10 H 2.724144 3.457591 3.520775 2.516965 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 0.223755 1.840495 -0.574904 2 6 0 0.710280 0.990369 0.435467 3 6 0 -1.412999 0.943094 0.626331 4 6 0 -1.096213 2.066047 -0.164504 5 1 0 0.705805 2.095883 -1.502780 6 1 0 -1.963560 1.030312 1.560054 7 1 0 -1.687015 2.962012 -0.253374 8 35 0 -1.622440 -0.817304 -0.096114 9 35 0 1.955133 -0.393251 0.003817 10 1 0 0.751563 1.241164 1.492179 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3805942 0.8692054 0.6687154 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 130.8523432695 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.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.002867 -0.000747 0.012235 Ang= -1.44 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) = 0.127674324122 A.U. after 17 cycles NFock= 16 Conv=0.37D-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 -0.001132275 -0.004159367 0.000902616 2 6 0.004119368 0.002877726 -0.003173181 3 6 -0.000548626 0.002472232 -0.000144646 4 6 -0.000145889 -0.001266488 0.003009713 5 1 0.000237422 0.001013630 0.000690285 6 1 -0.000907486 -0.000043194 -0.000740533 7 1 0.000034609 -0.000242035 -0.001111213 8 35 0.000503232 0.000643554 0.000984982 9 35 -0.000036618 0.000066058 0.000013634 10 1 -0.002123735 -0.001362116 -0.000431659 ------------------------------------------------------------------- Cartesian Forces: Max 0.004159367 RMS 0.001675890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004381378 RMS 0.001740484 Search for a saddle point. Step number 7 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 2 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.19208 0.02192 0.02409 0.04123 0.04952 Eigenvalues --- 0.05609 0.07841 0.08713 0.09234 0.09419 Eigenvalues --- 0.09650 0.13199 0.13937 0.19763 0.22551 Eigenvalues --- 0.24485 0.26030 0.26395 0.26775 0.28833 Eigenvalues --- 0.32831 0.42972 0.72178 0.95024 Eigenvectors required to have negative eigenvalues: A10 A1 D12 D4 D11 1 0.37685 0.35411 0.33006 0.30553 0.27813 D2 R2 R1 R6 A3 1 0.26791 0.22260 -0.21999 -0.21114 -0.20831 RFO step: Lambda0=3.649909160D-04 Lambda=-7.92008506D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04385214 RMS(Int)= 0.00078880 Iteration 2 RMS(Cart)= 0.00092168 RMS(Int)= 0.00008059 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00008059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65926 -0.00302 0.00000 0.00195 0.00195 2.66122 R2 2.64671 0.00180 0.00000 -0.01138 -0.01138 2.63533 R3 2.03402 -0.00016 0.00000 -0.00024 -0.00024 2.03378 R4 3.61051 -0.00008 0.00000 -0.00146 -0.00146 3.60905 R5 2.05385 -0.00061 0.00000 -0.00107 -0.00107 2.05278 R6 2.66364 -0.00219 0.00000 0.00429 0.00429 2.66793 R7 2.05500 -0.00011 0.00000 0.00145 0.00145 2.05644 R8 3.61763 -0.00108 0.00000 -0.00407 -0.00407 3.61355 R9 2.03503 -0.00017 0.00000 -0.00046 -0.00046 2.03458 A1 1.78517 0.00438 0.00000 0.00489 0.00472 1.78990 A2 2.22364 -0.00230 0.00000 0.00062 0.00046 2.22409 A3 2.26070 -0.00197 0.00000 -0.00035 -0.00051 2.26019 A4 2.09502 -0.00012 0.00000 -0.00225 -0.00233 2.09269 A5 2.17951 0.00092 0.00000 0.00922 0.00913 2.18864 A6 1.94123 -0.00010 0.00000 0.00127 0.00118 1.94241 A7 2.13132 -0.00050 0.00000 -0.01132 -0.01145 2.11987 A8 2.14774 0.00113 0.00000 0.00962 0.00950 2.15723 A9 1.92026 -0.00058 0.00000 -0.01057 -0.01071 1.90955 A10 1.82132 0.00434 0.00000 -0.00016 -0.00029 1.82104 A11 2.24830 -0.00222 0.00000 -0.00005 -0.00019 2.24811 A12 2.19670 -0.00204 0.00000 0.00525 0.00513 2.20183 D1 2.52554 0.00032 0.00000 -0.01744 -0.01744 2.50810 D2 -1.03694 0.00238 0.00000 0.00730 0.00733 -1.02961 D3 -0.45148 -0.00031 0.00000 -0.04824 -0.04827 -0.49975 D4 2.26922 0.00176 0.00000 -0.02349 -0.02349 2.24573 D5 -0.43321 0.00104 0.00000 0.04578 0.04580 -0.38740 D6 2.51839 0.00142 0.00000 0.07441 0.07439 2.59278 D7 2.53885 0.00165 0.00000 0.07766 0.07768 2.61653 D8 -0.79273 0.00204 0.00000 0.10628 0.10626 -0.68647 D9 2.40870 0.00107 0.00000 0.00985 0.00986 2.41856 D10 -0.55032 0.00076 0.00000 -0.01693 -0.01698 -0.56730 D11 -1.20453 0.00103 0.00000 -0.02549 -0.02544 -1.22997 D12 2.11963 0.00072 0.00000 -0.05227 -0.05228 2.06736 Item Value Threshold Converged? Maximum Force 0.004381 0.000450 NO RMS Force 0.001740 0.000300 NO Maximum Displacement 0.105467 0.001800 NO RMS Displacement 0.043896 0.001200 NO Predicted change in Energy=-2.254261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.208531 1.810124 -0.492670 2 6 0 0.576377 0.841164 0.460737 3 6 0 -1.538316 0.911602 0.534117 4 6 0 -1.123824 2.063965 -0.168350 5 1 0 0.784358 2.149427 -1.336218 6 1 0 -2.161423 0.982073 1.423498 7 1 0 -1.680728 2.979603 -0.271517 8 35 0 -1.798377 -0.793970 -0.290466 9 35 0 1.769113 -0.568748 -0.026052 10 1 0 0.541025 0.973509 1.538348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408254 0.000000 3 C 2.216553 2.117138 0.000000 4 C 1.394556 2.186704 1.411808 0.000000 5 H 1.076232 2.232455 3.228804 2.238834 0.000000 6 H 3.158172 2.905565 1.088221 2.186568 4.201948 7 H 2.232911 3.194314 2.223950 1.076652 2.810592 8 Br 3.293915 2.979501 1.912209 2.939001 4.053110 9 Br 2.883085 1.909826 3.666649 3.914142 3.174074 10 H 2.221601 1.086282 2.309972 2.621761 3.115304 6 7 8 9 10 6 H 0.000000 7 H 2.663507 0.000000 8 Br 2.494754 3.775454 0.000000 9 Br 4.467141 4.955043 3.584359 0.000000 10 H 2.704901 3.498030 3.455625 2.516765 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 0.241125 1.866583 -0.541105 2 6 0 0.698186 0.978990 0.452099 3 6 0 -1.412646 0.945258 0.611852 4 6 0 -1.089030 2.071416 -0.175704 5 1 0 0.763889 2.181829 -1.427453 6 1 0 -2.002827 1.038877 1.521329 7 1 0 -1.698086 2.949074 -0.309668 8 35 0 -1.613041 -0.819419 -0.096881 9 35 0 1.944831 -0.395422 0.000099 10 1 0 0.698588 1.176155 1.520338 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3683653 0.8787832 0.6721989 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 130.9413354661 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.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002743 0.001312 0.000204 Ang= -0.35 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) = 0.127493887354 A.U. after 16 cycles NFock= 15 Conv=0.78D-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 -0.000207651 -0.001282286 -0.000611840 2 6 0.001159693 0.001059895 0.000193759 3 6 -0.001056453 0.000407273 -0.000612577 4 6 0.000031774 0.000101853 0.000962637 5 1 0.000322552 0.000200621 0.000198835 6 1 0.000428859 -0.000112066 0.000279723 7 1 -0.000169033 -0.000088093 -0.000148972 8 35 -0.000237067 -0.000250365 -0.000304607 9 35 -0.000174575 -0.000061499 -0.000002073 10 1 -0.000098099 0.000024667 0.000045114 ------------------------------------------------------------------- Cartesian Forces: Max 0.001282286 RMS 0.000514395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001228126 RMS 0.000494646 Search for a saddle point. Step number 8 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 2 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19917 0.02128 0.02809 0.04542 0.04934 Eigenvalues --- 0.05666 0.07956 0.08765 0.09297 0.09465 Eigenvalues --- 0.09991 0.13209 0.13951 0.19725 0.22540 Eigenvalues --- 0.24420 0.26032 0.26360 0.26777 0.28686 Eigenvalues --- 0.32838 0.42817 0.72174 0.94635 Eigenvectors required to have negative eigenvalues: A10 A1 D12 D4 D11 1 -0.38634 -0.36426 -0.32819 -0.30001 -0.26838 D2 R1 R2 R6 A3 1 -0.24862 0.22631 -0.21870 0.21434 0.21349 RFO step: Lambda0=3.000255533D-06 Lambda=-5.03408021D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00911337 RMS(Int)= 0.00005115 Iteration 2 RMS(Cart)= 0.00005843 RMS(Int)= 0.00000574 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66122 -0.00031 0.00000 -0.00060 -0.00060 2.66062 R2 2.63533 0.00101 0.00000 0.00088 0.00088 2.63621 R3 2.03378 0.00008 0.00000 0.00039 0.00039 2.03417 R4 3.60905 -0.00006 0.00000 -0.00060 -0.00060 3.60845 R5 2.05278 0.00005 0.00000 0.00004 0.00004 2.05282 R6 2.66793 -0.00010 0.00000 -0.00043 -0.00043 2.66750 R7 2.05644 -0.00002 0.00000 -0.00093 -0.00093 2.05551 R8 3.61355 0.00039 0.00000 0.00172 0.00172 3.61527 R9 2.03458 0.00003 0.00000 0.00011 0.00011 2.03469 A1 1.78990 0.00084 0.00000 0.00068 0.00067 1.79057 A2 2.22409 -0.00049 0.00000 -0.00241 -0.00242 2.22167 A3 2.26019 -0.00024 0.00000 0.00259 0.00258 2.26278 A4 2.09269 0.00014 0.00000 0.00147 0.00145 2.09414 A5 2.18864 -0.00007 0.00000 0.00085 0.00084 2.18948 A6 1.94241 0.00003 0.00000 0.00072 0.00070 1.94311 A7 2.11987 0.00033 0.00000 0.00546 0.00546 2.12533 A8 2.15723 -0.00035 0.00000 -0.00566 -0.00567 2.15157 A9 1.90955 0.00005 0.00000 0.00309 0.00308 1.91263 A10 1.82104 0.00106 0.00000 -0.00017 -0.00017 1.82086 A11 2.24811 -0.00051 0.00000 0.00099 0.00099 2.24909 A12 2.20183 -0.00048 0.00000 -0.00064 -0.00064 2.20119 D1 2.50810 0.00015 0.00000 0.00030 0.00029 2.50839 D2 -1.02961 0.00048 0.00000 0.01018 0.01018 -1.01943 D3 -0.49975 -0.00068 0.00000 -0.00628 -0.00628 -0.50603 D4 2.24573 -0.00035 0.00000 0.00360 0.00361 2.24934 D5 -0.38740 -0.00123 0.00000 -0.00863 -0.00864 -0.39604 D6 2.59278 -0.00078 0.00000 -0.00757 -0.00757 2.58521 D7 2.61653 -0.00040 0.00000 -0.00241 -0.00240 2.61413 D8 -0.68647 0.00004 0.00000 -0.00134 -0.00134 -0.68781 D9 2.41856 -0.00022 0.00000 -0.01242 -0.01242 2.40614 D10 -0.56730 -0.00064 0.00000 -0.01364 -0.01364 -0.58094 D11 -1.22997 -0.00013 0.00000 -0.00439 -0.00439 -1.23436 D12 2.06736 -0.00056 0.00000 -0.00561 -0.00561 2.06174 Item Value Threshold Converged? Maximum Force 0.001228 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.026512 0.001800 NO RMS Displacement 0.009129 0.001200 NO Predicted change in Energy=-2.368899D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.207028 1.807279 -0.495604 2 6 0 0.579332 0.845012 0.462375 3 6 0 -1.539486 0.910555 0.533398 4 6 0 -1.124635 2.063136 -0.168037 5 1 0 0.783493 2.143882 -1.340059 6 1 0 -2.150790 0.975258 1.430767 7 1 0 -1.681221 2.979270 -0.269097 8 35 0 -1.808162 -0.788201 -0.304495 9 35 0 1.770959 -0.567836 -0.017320 10 1 0 0.540218 0.980396 1.539499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407939 0.000000 3 C 2.216589 2.121021 0.000000 4 C 1.395023 2.187407 1.411579 0.000000 5 H 1.076438 2.231034 3.229113 2.240783 0.000000 6 H 3.156337 2.899709 1.087727 2.189211 4.201568 7 H 2.233910 3.193777 2.223437 1.076710 2.814187 8 Br 3.291508 2.992591 1.913118 2.935293 4.047984 9 Br 2.883714 1.909509 3.667149 3.915252 3.174609 10 H 2.221799 1.086303 2.311339 2.619111 3.115243 6 7 8 9 10 6 H 0.000000 7 H 2.669475 0.000000 8 Br 2.497662 3.769775 0.000000 9 Br 4.456255 4.956098 3.597379 0.000000 10 H 2.693208 3.493037 3.470322 2.517028 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 0.241486 1.859527 -0.549044 2 6 0 0.707686 0.981702 0.448138 3 6 0 -1.406174 0.945561 0.618498 4 6 0 -1.085554 2.069218 -0.173432 5 1 0 0.760135 2.168729 -1.440176 6 1 0 -1.978474 1.038015 1.538864 7 1 0 -1.694040 2.947779 -0.304501 8 35 0 -1.622195 -0.815586 -0.096844 9 35 0 1.949541 -0.398001 0.000433 10 1 0 0.710618 1.184983 1.515247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3739290 0.8730842 0.6696954 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 130.9041908463 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.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000453 -0.000507 0.001063 Ang= 0.14 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) = 0.127471141402 A.U. after 15 cycles NFock= 14 Conv=0.92D-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 0.000033282 -0.000905881 -0.000218513 2 6 0.000442914 0.000217201 -0.000229021 3 6 -0.000481518 0.000013793 -0.000403049 4 6 -0.000011760 0.000271745 0.000802089 5 1 0.000034114 0.000194201 0.000139636 6 1 -0.000061444 0.000040706 -0.000036489 7 1 -0.000040403 -0.000069055 -0.000156647 8 35 0.000223985 0.000135697 0.000157273 9 35 -0.000086559 0.000068184 -0.000011813 10 1 -0.000052612 0.000033409 -0.000043465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905881 RMS 0.000287782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000669784 RMS 0.000242633 Search for a saddle point. Step number 9 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 2 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20156 0.01509 0.03181 0.04744 0.05007 Eigenvalues --- 0.06185 0.07943 0.08765 0.09224 0.09459 Eigenvalues --- 0.10571 0.13210 0.13992 0.19049 0.22511 Eigenvalues --- 0.24305 0.26040 0.26347 0.26766 0.28421 Eigenvalues --- 0.32793 0.42776 0.72153 0.94627 Eigenvectors required to have negative eigenvalues: A10 A1 D4 D2 D12 1 0.38906 0.37416 0.32986 0.31266 0.29442 D11 R1 R2 R6 A12 1 0.23756 -0.23261 0.22054 -0.21812 -0.20824 RFO step: Lambda0=4.958836064D-06 Lambda=-9.20639617D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00247875 RMS(Int)= 0.00000454 Iteration 2 RMS(Cart)= 0.00000736 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66062 -0.00033 0.00000 0.00009 0.00009 2.66071 R2 2.63621 0.00051 0.00000 -0.00034 -0.00034 2.63587 R3 2.03417 -0.00003 0.00000 -0.00007 -0.00007 2.03410 R4 3.60845 -0.00010 0.00000 -0.00056 -0.00056 3.60789 R5 2.05282 -0.00004 0.00000 -0.00005 -0.00005 2.05277 R6 2.66750 -0.00020 0.00000 0.00046 0.00046 2.66796 R7 2.05551 0.00001 0.00000 0.00018 0.00018 2.05569 R8 3.61527 -0.00022 0.00000 -0.00112 -0.00112 3.61415 R9 2.03469 -0.00002 0.00000 -0.00023 -0.00023 2.03446 A1 1.79057 0.00067 0.00000 0.00014 0.00014 1.79070 A2 2.22167 -0.00028 0.00000 0.00048 0.00047 2.22214 A3 2.26278 -0.00036 0.00000 -0.00009 -0.00009 2.26269 A4 2.09414 -0.00003 0.00000 -0.00012 -0.00012 2.09402 A5 2.18948 -0.00004 0.00000 -0.00055 -0.00055 2.18893 A6 1.94311 0.00008 0.00000 0.00071 0.00071 1.94382 A7 2.12533 -0.00006 0.00000 -0.00066 -0.00066 2.12467 A8 2.15157 0.00013 0.00000 0.00124 0.00123 2.15280 A9 1.91263 0.00003 0.00000 0.00046 0.00046 1.91309 A10 1.82086 0.00045 0.00000 -0.00072 -0.00072 1.82014 A11 2.24909 -0.00018 0.00000 0.00129 0.00129 2.25038 A12 2.20119 -0.00021 0.00000 0.00031 0.00030 2.20150 D1 2.50839 0.00005 0.00000 -0.00138 -0.00138 2.50701 D2 -1.01943 0.00011 0.00000 -0.00109 -0.00109 -1.02052 D3 -0.50603 -0.00013 0.00000 -0.00545 -0.00545 -0.51147 D4 2.24934 -0.00007 0.00000 -0.00516 -0.00516 2.24418 D5 -0.39604 -0.00026 0.00000 -0.00008 -0.00008 -0.39612 D6 2.58521 0.00008 0.00000 0.00574 0.00574 2.59095 D7 2.61413 -0.00006 0.00000 0.00418 0.00418 2.61831 D8 -0.68781 0.00028 0.00000 0.01000 0.01000 -0.67781 D9 2.40614 0.00023 0.00000 -0.00092 -0.00093 2.40522 D10 -0.58094 -0.00010 0.00000 -0.00665 -0.00665 -0.58760 D11 -1.23436 0.00047 0.00000 0.00179 0.00179 -1.23257 D12 2.06174 0.00015 0.00000 -0.00394 -0.00394 2.05780 Item Value Threshold Converged? Maximum Force 0.000670 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.006155 0.001800 NO RMS Displacement 0.002480 0.001200 NO Predicted change in Energy=-2.123685D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206948 1.807344 -0.495275 2 6 0 0.578815 0.844448 0.462314 3 6 0 -1.539159 0.910630 0.533202 4 6 0 -1.124396 2.063868 -0.167697 5 1 0 0.784550 2.146794 -1.337762 6 1 0 -2.149579 0.975505 1.431275 7 1 0 -1.682812 2.978345 -0.272323 8 35 0 -1.805875 -0.788650 -0.302903 9 35 0 1.767702 -0.569828 -0.018788 10 1 0 0.540544 0.980294 1.539383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407988 0.000000 3 C 2.216022 2.120194 0.000000 4 C 1.394844 2.187424 1.411823 0.000000 5 H 1.076399 2.231301 3.229277 2.240536 0.000000 6 H 3.155435 2.898309 1.087822 2.189120 4.201023 7 H 2.234311 3.195022 2.223725 1.076589 2.813274 8 Br 3.290539 2.989868 1.912528 2.935907 4.049452 9 Br 2.883391 1.909212 3.664940 3.914430 3.175896 10 H 2.221516 1.086277 2.311368 2.619214 3.114198 6 7 8 9 10 6 H 0.000000 7 H 2.670484 0.000000 8 Br 2.497549 3.769128 0.000000 9 Br 4.453744 4.955791 3.591526 0.000000 10 H 2.692299 3.495397 3.468265 2.517279 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 0.240035 1.860901 -0.548056 2 6 0 0.706098 0.982579 0.448822 3 6 0 -1.407036 0.944723 0.617503 4 6 0 -1.087210 2.069685 -0.173330 5 1 0 0.760021 2.173998 -1.436999 6 1 0 -1.979166 1.036498 1.538156 7 1 0 -1.698470 2.945642 -0.307884 8 35 0 -1.618562 -0.816726 -0.096860 9 35 0 1.947060 -0.397259 0.000324 10 1 0 0.708887 1.186003 1.515877 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3720931 0.8756050 0.6709808 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 130.9232695497 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.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000083 0.000058 -0.000382 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1888663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.127468514874 A.U. after 13 cycles NFock= 12 Conv=0.99D-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 -0.000083299 -0.000308814 -0.000217276 2 6 0.000188399 0.000109567 -0.000020969 3 6 -0.000133462 0.000044118 -0.000038351 4 6 0.000039393 0.000036636 0.000340057 5 1 0.000032757 0.000090973 0.000078368 6 1 -0.000070477 0.000027590 -0.000072769 7 1 0.000018713 -0.000009325 -0.000049893 8 35 0.000028526 -0.000037198 -0.000001848 9 35 -0.000029034 0.000014282 -0.000007861 10 1 0.000008484 0.000032171 -0.000009459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340057 RMS 0.000111230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354718 RMS 0.000120048 Search for a saddle point. Step number 10 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 2 4 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.21835 0.01187 0.03141 0.04665 0.05036 Eigenvalues --- 0.06068 0.07961 0.08752 0.09209 0.09459 Eigenvalues --- 0.10820 0.13227 0.13970 0.18554 0.22496 Eigenvalues --- 0.24224 0.26042 0.26330 0.26756 0.28253 Eigenvalues --- 0.32752 0.42746 0.72127 0.94642 Eigenvectors required to have negative eigenvalues: A10 A1 D2 D4 D12 1 0.39415 0.38924 0.32505 0.30726 0.26536 D11 R1 R2 R6 A12 1 0.24858 -0.24203 0.22519 -0.22149 -0.21291 RFO step: Lambda0=8.407168575D-07 Lambda=-2.04504110D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00107348 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66071 -0.00009 0.00000 0.00007 0.00007 2.66078 R2 2.63587 0.00016 0.00000 -0.00035 -0.00035 2.63552 R3 2.03410 -0.00002 0.00000 -0.00006 -0.00006 2.03404 R4 3.60789 -0.00003 0.00000 -0.00023 -0.00023 3.60766 R5 2.05277 -0.00001 0.00000 -0.00005 -0.00005 2.05271 R6 2.66796 -0.00003 0.00000 0.00012 0.00012 2.66808 R7 2.05569 -0.00002 0.00000 -0.00009 -0.00009 2.05559 R8 3.61415 0.00003 0.00000 0.00008 0.00008 3.61423 R9 2.03446 -0.00001 0.00000 -0.00004 -0.00004 2.03441 A1 1.79070 0.00029 0.00000 -0.00006 -0.00006 1.79064 A2 2.22214 -0.00013 0.00000 0.00008 0.00008 2.22222 A3 2.26269 -0.00015 0.00000 0.00036 0.00035 2.26304 A4 2.09402 -0.00001 0.00000 0.00005 0.00005 2.09408 A5 2.18893 -0.00003 0.00000 -0.00036 -0.00036 2.18857 A6 1.94382 0.00003 0.00000 0.00039 0.00039 1.94420 A7 2.12467 -0.00006 0.00000 -0.00025 -0.00025 2.12442 A8 2.15280 0.00003 0.00000 -0.00014 -0.00014 2.15266 A9 1.91309 0.00001 0.00000 0.00011 0.00011 1.91320 A10 1.82014 0.00035 0.00000 0.00012 0.00012 1.82026 A11 2.25038 -0.00020 0.00000 -0.00002 -0.00002 2.25036 A12 2.20150 -0.00013 0.00000 0.00029 0.00029 2.20178 D1 2.50701 0.00005 0.00000 -0.00086 -0.00086 2.50615 D2 -1.02052 0.00005 0.00000 -0.00053 -0.00053 -1.02104 D3 -0.51147 -0.00009 0.00000 -0.00392 -0.00392 -0.51539 D4 2.24418 -0.00009 0.00000 -0.00358 -0.00358 2.24060 D5 -0.39612 -0.00021 0.00000 -0.00047 -0.00047 -0.39659 D6 2.59095 -0.00003 0.00000 0.00222 0.00222 2.59317 D7 2.61831 -0.00007 0.00000 0.00266 0.00266 2.62097 D8 -0.67781 0.00011 0.00000 0.00534 0.00534 -0.67246 D9 2.40522 0.00017 0.00000 0.00115 0.00115 2.40637 D10 -0.58760 0.00001 0.00000 -0.00140 -0.00140 -0.58899 D11 -1.23257 0.00013 0.00000 0.00045 0.00045 -1.23212 D12 2.05780 -0.00003 0.00000 -0.00210 -0.00210 2.05571 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.002746 0.001800 NO RMS Displacement 0.001074 0.001200 YES Predicted change in Energy=-6.021884D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206778 1.807133 -0.495402 2 6 0 0.579029 0.844438 0.462296 3 6 0 -1.539020 0.910431 0.533618 4 6 0 -1.124219 2.063739 -0.167270 5 1 0 0.784990 2.148247 -1.336754 6 1 0 -2.149954 0.975526 1.431267 7 1 0 -1.683151 2.977682 -0.273556 8 35 0 -1.805684 -0.788745 -0.302809 9 35 0 1.766414 -0.570794 -0.019228 10 1 0 0.541554 0.981094 1.539264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408025 0.000000 3 C 2.216025 2.120277 0.000000 4 C 1.394657 2.187258 1.411887 0.000000 5 H 1.076365 2.231349 3.229784 2.240516 0.000000 6 H 3.155599 2.898868 1.087774 2.188986 4.201323 7 H 2.234106 3.195256 2.223923 1.076566 2.812485 8 Br 3.290239 2.989905 1.912569 2.935887 4.050501 9 Br 2.883356 1.909092 3.664091 3.913877 3.176830 10 H 2.221324 1.086250 2.311949 2.619003 3.113356 6 7 8 9 10 6 H 0.000000 7 H 2.670760 0.000000 8 Br 2.497639 3.768534 0.000000 9 Br 4.453424 4.955387 3.589959 0.000000 10 H 2.693680 3.495997 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): 2.3714857 0.8762736 0.6713287 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 130.9267950611 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.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000001 -0.000047 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) = 0.127467787911 A.U. after 13 cycles NFock= 12 Conv=0.71D-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 0.000000624 -0.000068000 -0.000136920 2 6 0.000061695 -0.000003473 0.000043607 3 6 -0.000037022 0.000023189 -0.000035258 4 6 -0.000021619 0.000019018 0.000115067 5 1 0.000004488 0.000022717 0.000017700 6 1 -0.000040665 0.000004107 -0.000030392 7 1 0.000013876 0.000009781 0.000013256 8 35 0.000013424 -0.000027913 0.000010247 9 35 -0.000005692 0.000007015 -0.000003950 10 1 0.000010891 0.000013559 0.000006642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136920 RMS 0.000041524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119771 RMS 0.000045748 Search for a saddle point. Step number 11 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 2 4 5 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.25352 0.01288 0.03156 0.04659 0.04970 Eigenvalues --- 0.06057 0.08001 0.08683 0.09140 0.09481 Eigenvalues --- 0.10864 0.13258 0.13967 0.18270 0.22491 Eigenvalues --- 0.24205 0.26040 0.26312 0.26754 0.28150 Eigenvalues --- 0.32681 0.42851 0.72101 0.94882 Eigenvectors required to have negative eigenvalues: A10 A1 D2 D11 D4 1 -0.40300 -0.39825 -0.32368 -0.27080 -0.26811 D12 R1 R2 R6 A12 1 -0.24947 0.24778 -0.22977 0.22365 0.21257 RFO step: Lambda0=8.480633468D-08 Lambda=-2.58583585D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040206 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66078 0.00004 0.00000 0.00016 0.00016 2.66094 R2 2.63552 0.00009 0.00000 -0.00001 -0.00001 2.63551 R3 2.03404 0.00000 0.00000 -0.00005 -0.00005 2.03398 R4 3.60766 -0.00001 0.00000 -0.00002 -0.00002 3.60764 R5 2.05271 0.00001 0.00000 0.00001 0.00001 2.05272 R6 2.66808 -0.00001 0.00000 0.00001 0.00001 2.66809 R7 2.05559 0.00000 0.00000 0.00001 0.00001 2.05561 R8 3.61423 0.00002 0.00000 0.00010 0.00010 3.61433 R9 2.03441 0.00000 0.00000 -0.00001 -0.00001 2.03440 A1 1.79064 0.00009 0.00000 -0.00022 -0.00022 1.79042 A2 2.22222 -0.00004 0.00000 0.00014 0.00014 2.22236 A3 2.26304 -0.00005 0.00000 0.00020 0.00020 2.26324 A4 2.09408 -0.00001 0.00000 -0.00006 -0.00006 2.09402 A5 2.18857 -0.00001 0.00000 -0.00011 -0.00011 2.18846 A6 1.94420 0.00001 0.00000 0.00008 0.00008 1.94428 A7 2.12442 -0.00003 0.00000 -0.00009 -0.00009 2.12433 A8 2.15266 0.00004 0.00000 0.00021 0.00021 2.15287 A9 1.91320 -0.00002 0.00000 -0.00020 -0.00020 1.91300 A10 1.82026 0.00012 0.00000 -0.00006 -0.00006 1.82020 A11 2.25036 -0.00006 0.00000 0.00005 0.00005 2.25041 A12 2.20178 -0.00005 0.00000 0.00011 0.00011 2.20190 D1 2.50615 0.00002 0.00000 -0.00013 -0.00013 2.50602 D2 -1.02104 0.00001 0.00000 -0.00039 -0.00039 -1.02144 D3 -0.51539 -0.00003 0.00000 -0.00116 -0.00116 -0.51656 D4 2.24060 -0.00004 0.00000 -0.00143 -0.00143 2.23918 D5 -0.39659 -0.00009 0.00000 -0.00045 -0.00045 -0.39704 D6 2.59317 -0.00003 0.00000 0.00026 0.00026 2.59342 D7 2.62097 -0.00004 0.00000 0.00061 0.00061 2.62158 D8 -0.67246 0.00002 0.00000 0.00132 0.00132 -0.67114 D9 2.40637 0.00007 0.00000 0.00073 0.00073 2.40710 D10 -0.58899 0.00001 0.00000 0.00006 0.00006 -0.58893 D11 -1.23212 0.00006 0.00000 0.00049 0.00049 -1.23162 D12 2.05571 0.00001 0.00000 -0.00018 -0.00018 2.05553 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.001170 0.001800 YES RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-8.688860D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.408 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3947 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0764 -DE/DX = 0.0 ! ! R4 R(2,9) 1.9091 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0862 -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) 1.9126 -DE/DX = 0.0 ! ! R9 R(4,7) 1.0766 -DE/DX = 0.0 ! ! A1 A(2,1,4) 102.5963 -DE/DX = 0.0001 ! ! A2 A(2,1,5) 127.324 -DE/DX = 0.0 ! ! A3 A(4,1,5) 129.6627 -DE/DX = -0.0001 ! ! A4 A(1,2,9) 119.9818 -DE/DX = 0.0 ! ! A5 A(1,2,10) 125.3959 -DE/DX = 0.0 ! ! A6 A(9,2,10) 111.3946 -DE/DX = 0.0 ! ! A7 A(4,3,6) 121.7204 -DE/DX = 0.0 ! ! A8 A(4,3,8) 123.3381 -DE/DX = 0.0 ! ! A9 A(6,3,8) 109.6183 -DE/DX = 0.0 ! ! A10 A(1,4,3) 104.2931 -DE/DX = 0.0001 ! ! A11 A(1,4,7) 128.9361 -DE/DX = -0.0001 ! ! A12 A(3,4,7) 126.153 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) 143.5916 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -58.5015 -DE/DX = 0.0 ! ! D3 D(5,1,2,9) -29.5298 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) 128.3771 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -22.7229 -DE/DX = -0.0001 ! ! D6 D(2,1,4,7) 148.5775 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 150.1704 -DE/DX = 0.0 ! ! D8 D(5,1,4,7) -38.5292 -DE/DX = 0.0 ! ! D9 D(6,3,4,1) 137.8747 -DE/DX = 0.0001 ! ! D10 D(6,3,4,7) -33.7469 -DE/DX = 0.0 ! ! D11 D(8,3,4,1) -70.5951 -DE/DX = 0.0001 ! ! D12 D(8,3,4,7) 117.7833 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206778 1.807133 -0.495402 2 6 0 0.579029 0.844438 0.462296 3 6 0 -1.539020 0.910431 0.533618 4 6 0 -1.124219 2.063739 -0.167270 5 1 0 0.784990 2.148247 -1.336754 6 1 0 -2.149954 0.975526 1.431267 7 1 0 -1.683151 2.977682 -0.273556 8 35 0 -1.805684 -0.788745 -0.302809 9 35 0 1.766414 -0.570794 -0.019228 10 1 0 0.541554 0.981094 1.539264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408025 0.000000 3 C 2.216025 2.120277 0.000000 4 C 1.394657 2.187258 1.411887 0.000000 5 H 1.076365 2.231349 3.229784 2.240516 0.000000 6 H 3.155599 2.898868 1.087774 2.188986 4.201323 7 H 2.234106 3.195256 2.223923 1.076566 2.812485 8 Br 3.290239 2.989905 1.912569 2.935887 4.050501 9 Br 2.883356 1.909092 3.664091 3.913877 3.176830 10 H 2.221324 1.086250 2.311949 2.619003 3.113356 6 7 8 9 10 6 H 0.000000 7 H 2.670760 0.000000 8 Br 2.497639 3.768534 0.000000 9 Br 4.453424 4.955387 3.589959 0.000000 10 H 2.693680 3.495997 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): 2.3714857 0.8762736 0.6713287 ********************************************************************** 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 0.45525 -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 0.01218 -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 -0.16884 -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 0.02454 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 0.39399 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 0.45637 -0.16753 2 1PX -0.17348 0.53050 -0.07268 -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 -0.29612 -0.18995 6 1PX 0.08428 0.05249 -0.08834 0.09384 -0.08613 7 1PY 0.20889 -0.21832 0.24992 -0.18370 -0.00867 8 1PZ 0.07044 0.24964 -0.23204 -0.13720 -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 0.17604 0.35451 0.16839 -0.14980 12 1PZ -0.23163 -0.17904 -0.29974 0.04346 -0.01972 13 4 C 1S -0.01437 0.05836 -0.22082 -0.36925 0.29538 14 1PX 0.20620 0.42838 0.21287 -0.22366 0.08345 15 1PY 0.22129 0.11872 0.39710 0.12322 -0.08609 16 1PZ 0.44615 -0.26934 -0.24841 -0.01760 0.03455 17 5 H 1S 0.02565 -0.06048 -0.08988 -0.28445 -0.13570 18 6 H 1S -0.05184 0.11032 0.03268 -0.27004 0.18405 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 -0.00170 0.00074 0.00007 38 10 H 1S 0.08708 0.05335 -0.02092 0.39138 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 -0.25921 -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 0.69003 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 -0.35209 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 0.25721 -0.22906 -0.20643 -0.27239 28 1D-2 0.69683 0.03053 -0.00894 -0.03393 -0.08212 29 9 Br 1S 0.00086 -0.00016 0.00057 -0.00015 -0.00058 30 1PX 0.00093 0.00012 0.00049 0.00011 -0.00022 31 1PY -0.00261 0.00050 -0.00138 0.00052 0.00124 32 1PZ 0.00063 -0.00117 -0.00047 -0.00134 0.00038 33 1D 0 0.04805 0.37186 -0.46506 0.43926 0.45678 34 1D+1 0.11384 -0.05179 -0.06330 -0.10994 0.03045 35 1D-1 -0.03071 0.50402 0.48518 0.53556 -0.44864 36 1D+2 0.16519 0.22703 -0.23393 0.23353 0.23872 37 1D-2 -0.65685 0.05290 -0.12141 0.04449 0.06074 38 10 H 1S -0.00605 -0.00675 -0.00827 -0.00572 0.00491 36 37 38 V V V Eigenvalues -- 4.22230 4.22724 4.23791 1 1 C 1S 0.00206 -0.00160 -0.00269 2 1PX 0.00205 -0.00245 -0.00471 3 1PY -0.00116 0.00123 0.00129 4 1PZ 0.00085 0.00019 -0.00026 5 2 C 1S 0.01822 -0.00406 -0.01096 6 1PX 0.00586 -0.00141 -0.01104 7 1PY -0.01198 0.00094 -0.00081 8 1PZ -0.00243 0.00623 0.00024 9 3 C 1S -0.00627 0.00052 0.01829 10 1PX -0.01297 0.00214 -0.00267 11 1PY 0.00478 0.00023 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0.01144 0.98398 4 1PZ -0.06518 -0.04188 0.00103 1.04803 5 2 C 1S 0.27864 0.18726 -0.42747 0.27997 1.16055 6 1PX -0.08478 0.15337 0.45480 0.08189 -0.04315 7 1PY 0.32874 0.28951 0.11233 0.49799 0.02370 8 1PZ -0.33386 -0.19589 0.41213 -0.21433 0.06629 9 3 C 1S -0.00489 -0.00753 -0.01410 -0.02137 0.00139 10 1PX -0.00143 -0.01632 -0.01046 -0.02636 0.11668 11 1PY -0.00052 0.01898 0.01271 0.00546 -0.04059 12 1PZ 0.00169 -0.01238 0.01463 -0.01246 0.04187 13 4 C 1S 0.28125 -0.46065 0.12861 0.09963 -0.01583 14 1PX 0.44648 -0.47433 0.36022 0.26329 -0.03613 15 1PY -0.04255 0.15255 0.28629 0.13059 -0.00491 16 1PZ -0.18835 0.44544 0.32626 0.30574 -0.04271 17 5 H 1S 0.59228 0.37846 0.22417 -0.63898 -0.01216 18 6 H 1S 0.03895 -0.06140 -0.03469 -0.01229 0.00569 19 7 H 1S -0.01273 0.02461 -0.01058 -0.00793 0.06076 20 8 Br 1S 0.00023 0.00258 0.00532 0.00372 -0.00241 21 1PX -0.00646 0.02289 0.03051 0.02292 -0.02567 22 1PY -0.00789 0.05899 0.12678 0.07706 0.00028 23 1PZ -0.00256 0.02535 0.04006 0.02734 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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 0.90094 7 1PY 0.00000 0.94479 8 1PZ 0.00000 0.00000 1.06496 9 3 C 1S 0.00000 0.00000 0.00000 1.13256 10 1PX 0.00000 0.00000 0.00000 0.00000 1.04183 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 0.89867 12 1PZ 0.00000 1.05167 13 4 C 1S 0.00000 0.00000 1.11021 14 1PX 0.00000 0.00000 0.00000 0.99598 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03959 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 1.01861 17 5 H 1S 0.00000 0.82326 18 6 H 1S 0.00000 0.00000 0.83505 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 1.95989 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 1.03959 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 4.071248 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 7.107183 0.000000 10 H 0.000000 0.000000 0.000000 0.820044 Mulliken charges: 1 1 C -0.137469 2 C -0.071248 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 -0.107183 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 -0.107183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4779 Y= 2.5776 Z= 0.7554 Tot= 2.7282 N-N= 1.309267950611D+02 E-N=-2.234424675353D+02 KE=-1.684465804615D+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 -0.294499 17 O -0.347023 -0.277549 18 V -0.031855 -0.241060 19 V -0.020313 -0.209289 20 V -0.001161 -0.155765 21 V 0.027519 -0.205873 22 V 0.137647 -0.152248 23 V 0.140789 -0.160525 24 V 0.174895 -0.227917 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=-1.684465804615D+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,0.2067777445,1 .8071325272,-0.4954015509|C,0.579028538,0.844438238,0.4622961188|C,-1. 5390203168,0.9104305063,0.5336179275|C,-1.1242185426,2.0637389723,-0.1 672697963|H,0.7849904972,2.148246996,-1.3367536902|H,-2.1499543599,0.9 755263294,1.4312672643|H,-1.6831507816,2.9776819793,-0.2735564026|Br,- 1.8056840284,-0.7887453252,-0.302809456|Br,1.7664140189,-0.5707939685, -0.0192281828|H,0.5415542307,0.9810937451,1.5392637682||Version=EM64W- G09RevD.01|State=1-A|HF=0.1274678|RMSD=7.073e-009|RMSF=4.152e-005|Dipo le=-0.1496355,1.0022608,0.3538488|PG=C01 [X(C4H4Br2)]||@ WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 12:56:07 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.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2067777445,1.8071325272,-0.4954015509 C,0,0.579028538,0.844438238,0.4622961188 C,0,-1.5390203168,0.9104305063,0.5336179275 C,0,-1.1242185426,2.0637389723,-0.1672697963 H,0,0.7849904972,2.148246996,-1.3367536902 H,0,-2.1499543599,0.9755263294,1.4312672643 H,0,-1.6831507816,2.9776819793,-0.2735564026 Br,0,-1.8056840284,-0.7887453252,-0.302809456 Br,0,1.7664140189,-0.5707939685,-0.0192281828 H,0,0.5415542307,0.9810937451,1.5392637682 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.408 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) 128.9361 calculate D2E/DX2 analytically ! ! A12 A(3,4,7) 126.153 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) 143.5916 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -58.5015 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,9) -29.5298 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) 128.3771 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -22.7229 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) 148.5775 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= 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 0.206778 1.807133 -0.495402 2 6 0 0.579029 0.844438 0.462296 3 6 0 -1.539020 0.910431 0.533618 4 6 0 -1.124219 2.063739 -0.167270 5 1 0 0.784990 2.148247 -1.336754 6 1 0 -2.149954 0.975526 1.431267 7 1 0 -1.683151 2.977682 -0.273556 8 35 0 -1.805684 -0.788745 -0.302809 9 35 0 1.766414 -0.570794 -0.019228 10 1 0 0.541554 0.981094 1.539264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408025 0.000000 3 C 2.216025 2.120277 0.000000 4 C 1.394657 2.187258 1.411887 0.000000 5 H 1.076365 2.231349 3.229784 2.240516 0.000000 6 H 3.155599 2.898868 1.087774 2.188986 4.201323 7 H 2.234106 3.195256 2.223923 1.076566 2.812485 8 Br 3.290239 2.989905 1.912569 2.935887 4.050501 9 Br 2.883356 1.909092 3.664091 3.913877 3.176830 10 H 2.221324 1.086250 2.311949 2.619003 3.113356 6 7 8 9 10 6 H 0.000000 7 H 2.670760 0.000000 8 Br 2.497639 3.768534 0.000000 9 Br 4.453424 4.955387 3.589959 0.000000 10 H 2.693680 3.495997 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): 2.3714857 0.8762736 0.6713287 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.452963478347 3.517025438052 -1.035981722250 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 1.334697420227 1.858073650373 0.848212549678 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 -2.658647081928 1.784995620540 1.167338046657 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 -2.054681718551 3.911090113395 -0.327184062942 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 1.436692297951 4.112219205193 -2.713874383827 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 -3.741110456913 1.958518977451 2.906197743568 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 -3.211340697591 5.564769081490 -0.584726875724 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 -3.057106323306 -1.543717481977 -0.183056201316 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 3.677927919343 -0.750763527445 0.000594044079 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 1.341010406688 2.244219131473 2.864270152404 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 130.9267950611 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.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) = 0.127467787910 A.U. after 2 cycles NFock= 1 Conv=0.11D-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=3.21D-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=1.21D-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=8.83D-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=9.48D-05 NDo= 33 LinEq1: Iter= 8 NonCon= 33 RMS=2.94D-06 Max=2.21D-05 NDo= 33 LinEq1: Iter= 9 NonCon= 21 RMS=7.72D-07 Max=5.20D-06 NDo= 33 LinEq1: Iter= 10 NonCon= 4 RMS=2.15D-07 Max=1.36D-06 NDo= 33 LinEq1: Iter= 11 NonCon= 3 RMS=4.28D-08 Max=2.52D-07 NDo= 33 LinEq1: Iter= 12 NonCon= 0 RMS=7.18D-09 Max=4.30D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 64.12 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 -- -1.11905 -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 0.45525 -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 0.01218 -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 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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 -0.25921 -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 0.69003 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 -0.35209 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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25 1D+1 -0.00343 0.00072 -0.00081 0.00248 0.00237 26 1D-1 -0.01511 0.02580 -0.00450 0.00185 0.00229 27 1D+2 0.00171 0.01439 -0.02434 0.00976 0.02246 28 1D-2 -0.00429 -0.00466 0.00819 0.01087 -0.00647 29 9 Br 1S 0.00019 0.00168 0.00528 0.00971 0.00039 30 1PX -0.04237 0.04870 -0.02772 -0.07133 -0.02135 31 1PY 0.00280 0.03070 0.04870 0.08732 0.01630 32 1PZ 0.00391 -0.00295 0.00617 0.01485 0.00268 33 1D 0 0.00197 0.00094 -0.00193 -0.00108 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 0.00398 0.00229 0.00161 -0.00182 37 1D-2 0.00215 0.00062 -0.00319 -0.00131 0.00366 38 10 H 1S -0.00028 0.01156 -0.00412 -0.03954 -0.03928 16 17 18 19 20 16 1PZ 1.01861 17 5 H 1S 0.00777 0.82326 18 6 H 1S -0.03352 -0.01131 0.83505 19 7 H 1S -0.09014 0.01684 0.00347 0.82953 20 8 Br 1S 0.02477 0.00279 0.00991 0.00507 1.98796 21 1PX -0.08720 -0.00899 0.01541 0.01553 -0.01326 22 1PY -0.01378 0.00319 -0.03821 0.06166 -0.09031 23 1PZ -0.00815 -0.00134 -0.04302 0.01808 -0.03557 24 1D 0 -0.00137 -0.00139 0.00478 -0.00228 -0.00029 25 1D+1 0.00681 -0.00075 -0.00386 0.00031 0.00005 26 1D-1 0.00949 -0.00157 0.03555 -0.00063 0.00067 27 1D+2 -0.00078 -0.00098 -0.01918 -0.00405 -0.00065 28 1D-2 0.00732 0.00416 -0.00936 -0.00112 0.00015 29 9 Br 1S 0.00577 0.00001 0.00027 -0.00060 0.00019 30 1PX -0.06838 0.00196 -0.00821 0.03088 -0.00236 31 1PY 0.04430 -0.00796 -0.00064 -0.01072 0.00280 32 1PZ 0.01889 -0.00946 0.00139 -0.00148 0.00051 33 1D 0 -0.00011 -0.00320 -0.00038 -0.00134 -0.00419 34 1D+1 -0.00168 0.00427 -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 0.00707 37 1D-2 0.00207 -0.00908 -0.00079 -0.00228 0.00202 38 10 H 1S -0.08411 0.05277 0.01775 0.00442 0.00109 21 22 23 24 25 21 1PX 1.95989 22 1PY -0.12129 1.25258 23 1PZ -0.05574 -0.28970 1.87814 24 1D 0 -0.00076 -0.01345 -0.00138 0.00105 25 1D+1 0.00355 0.00407 0.00165 -0.00009 0.00031 26 1D-1 0.00375 0.02232 0.01129 -0.00009 0.00019 27 1D+2 -0.00456 -0.02858 -0.00972 0.00099 0.00007 28 1D-2 0.00596 0.00774 0.00401 -0.00070 0.00050 29 9 Br 1S 0.00088 0.00151 0.00023 -0.00414 0.00040 30 1PX -0.02969 -0.02162 -0.01927 0.01229 -0.00061 31 1PY 0.00142 0.02121 0.00202 0.00231 -0.00001 32 1PZ 0.00503 0.00431 0.00225 0.00071 0.00807 33 1D 0 -0.01137 -0.00133 -0.00065 0.00042 -0.00008 34 1D+1 0.00193 0.00026 -0.00788 0.00008 -0.00032 35 1D-1 0.00028 0.00012 -0.00074 -0.00003 0.00028 36 1D+2 0.01751 0.00342 -0.00072 -0.00020 0.00029 37 1D-2 0.00715 -0.00566 0.00102 0.00079 -0.00030 38 10 H 1S -0.00215 -0.02308 -0.01153 -0.00188 0.00645 26 27 28 29 30 26 1D-1 0.00249 27 1D+2 -0.00152 0.00298 28 1D-2 0.00022 -0.00021 0.00171 29 9 Br 1S 0.00012 0.00699 0.00164 1.98743 30 1PX 0.00067 -0.02018 -0.00359 0.06447 1.61708 31 1PY 0.00057 -0.00447 0.00818 -0.07270 0.37612 32 1PZ 0.00087 -0.00083 -0.00036 -0.02274 0.12450 33 1D 0 -0.00011 0.00000 -0.00074 -0.00045 0.01184 34 1D+1 -0.00036 -0.00013 -0.00035 -0.00035 0.00874 35 1D-1 0.00022 0.00013 0.00013 0.00043 -0.00639 36 1D+2 0.00037 -0.00015 0.00070 -0.00019 -0.00319 37 1D-2 -0.00028 -0.00012 -0.00140 -0.00105 0.02368 38 10 H 1S 0.00544 -0.00006 0.00679 0.01188 0.02769 31 32 33 34 35 31 1PY 1.54095 32 1PZ -0.13367 1.95403 33 1D 0 -0.01404 -0.00152 0.00103 34 1D+1 -0.00584 -0.00389 0.00008 0.00093 35 1D-1 0.00951 0.00628 -0.00007 -0.00100 0.00126 36 1D+2 -0.00910 -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 -0.03191 -0.04351 -0.00132 -0.02279 0.02710 36 37 38 36 1D+2 0.00122 37 1D-2 0.00036 0.00326 38 10 H 1S -0.00546 -0.02057 0.82004 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11461 2 1PX 0.00000 0.99085 3 1PY 0.00000 0.00000 0.98398 4 1PZ 0.00000 0.00000 0.00000 1.04803 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.16055 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 0.90094 7 1PY 0.00000 0.94479 8 1PZ 0.00000 0.00000 1.06496 9 3 C 1S 0.00000 0.00000 0.00000 1.13256 10 1PX 0.00000 0.00000 0.00000 0.00000 1.04183 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 0.89867 12 1PZ 0.00000 1.05167 13 4 C 1S 0.00000 0.00000 1.11021 14 1PX 0.00000 0.00000 0.00000 0.99598 15 1PY 0.00000 0.00000 0.00000 0.00000 1.03959 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 1.01861 17 5 H 1S 0.00000 0.82326 18 6 H 1S 0.00000 0.00000 0.83505 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 1.95989 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 1.03959 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 4.071248 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 7.107183 0.000000 10 H 0.000000 0.000000 0.000000 0.820044 Mulliken charges: 1 1 C -0.137469 2 C -0.071248 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 -0.107183 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 -0.107183 APT charges: 1 1 C -0.287878 2 C 0.337223 3 C 0.168865 4 C -0.282648 5 H 0.213412 6 H 0.149404 7 H 0.221255 8 Br -0.255471 9 Br -0.377206 10 H 0.113010 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.074466 2 C 0.450233 3 C 0.318270 4 C -0.061393 8 Br -0.255471 9 Br -0.377206 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4779 Y= 2.5776 Z= 0.7554 Tot= 2.7282 N-N= 1.309267950611D+02 E-N=-2.234424675336D+02 KE=-1.684465804569D+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 -0.294499 17 O -0.347023 -0.277549 18 V -0.031855 -0.241060 19 V -0.020313 -0.209289 20 V -0.001161 -0.155765 21 V 0.027519 -0.205873 22 V 0.137647 -0.152248 23 V 0.140789 -0.160525 24 V 0.174895 -0.227917 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=-1.684465804569D+01 Exact polarizability: 86.867 -8.722 73.407 -7.650 -3.735 32.082 Approx polarizability: 62.946 -10.601 58.005 -7.811 -2.457 27.651 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 --- -714.0510 -2.3731 -2.1936 -1.2966 0.0351 0.2723 Low frequencies --- 0.4951 71.2718 156.1015 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.1045604 9.1717390 3.6830894 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 -- -714.0510 71.2718 156.1015 Red. masses -- 3.2856 47.6656 3.6990 Frc consts -- 0.9870 0.1427 0.0531 IR Inten -- 2.4564 0.1076 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 -0.09 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 -- 268.7789 314.1073 389.1183 Red. masses -- 6.0143 5.3031 3.6345 Frc consts -- 0.2560 0.3083 0.3242 IR Inten -- 0.7105 2.7591 1.8384 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 -- 528.2220 656.2343 719.9081 Red. masses -- 3.7324 4.0068 2.7162 Frc consts -- 0.6136 1.0166 0.8294 IR Inten -- 30.7995 27.4084 69.3464 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 -- 807.5079 861.5146 914.2660 Red. masses -- 1.5827 1.2192 1.6268 Frc consts -- 0.6081 0.5331 0.8012 IR Inten -- 42.8035 54.2811 20.9610 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.06 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 -- 921.2544 1105.1341 1125.7278 Red. masses -- 1.6644 1.0383 1.0726 Frc consts -- 0.8323 0.7472 0.8009 IR Inten -- 17.6066 3.9852 8.4728 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 0.60 0.33 -0.39 -0.14 -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 -- 1172.0308 1192.5372 1377.0579 Red. masses -- 1.1392 1.1744 6.7474 Frc consts -- 0.9220 0.9840 7.5386 IR Inten -- 11.8965 37.5940 46.4926 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 -0.26 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 0.13 -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 -- 1457.2065 1497.0244 2699.5027 Red. masses -- 7.1762 6.4837 1.0740 Frc consts -- 8.9781 8.5611 4.6113 IR Inten -- 47.7665 6.0440 118.1193 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 0.13 -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 -0.32 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 -0.15 -0.89 22 23 24 A A A Frequencies -- 2708.3319 2765.9456 2774.1322 Red. masses -- 1.0728 1.0746 1.0841 Frc consts -- 4.6363 4.8438 4.9157 IR Inten -- 152.1991 125.7759 168.2391 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 0.69 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 0.68 -0.11 0.30 -0.43 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 -- 761.017122059.563562688.31246 X 0.99960 -0.02718 -0.00725 Y 0.02713 0.99961 -0.00615 Z 0.00741 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) 0.11381 0.04205 0.03222 Rotational constants (GHZ): 2.37149 0.87627 0.67133 1 imaginary frequencies ignored. Zero-point vibrational energy 158403.0 (Joules/Mol) 37.85923 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.54 224.59 386.71 451.93 559.85 (Kelvin) 759.99 944.17 1035.79 1161.82 1239.53 1315.42 1325.48 1590.04 1619.67 1686.29 1715.79 1981.28 2096.59 2153.88 3883.98 3896.68 3979.57 3991.35 Zero-point correction= 0.060333 (Hartree/Particle) Thermal correction to Energy= 0.066555 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= 0.194023 Sum of electronic and thermal Enthalpies= 0.194967 Sum of electronic and thermal Free Energies= 0.154805 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.764 20.984 84.526 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.928 Rotational 0.889 2.981 29.823 Vibrational 39.986 15.022 12.776 Vibration 1 0.598 1.968 4.118 Vibration 2 0.620 1.896 2.597 Vibration 3 0.673 1.731 1.604 Vibration 4 0.702 1.647 1.341 Vibration 5 0.757 1.493 1.004 Vibration 6 0.883 1.188 0.591 Q Log10(Q) Ln(Q) Total Bot 0.266414D-12 -12.574443 -28.953725 Total V=0 0.150152D+16 15.176532 34.945255 Vib (Bot) 0.303397D-26 -26.517989 -61.059925 Vib (Bot) 1 0.289325D+01 0.461386 1.062379 Vib (Bot) 2 0.129663D+01 0.112815 0.259765 Vib (Bot) 3 0.719482D+00 -0.142980 -0.329224 Vib (Bot) 4 0.600559D+00 -0.221444 -0.509894 Vib (Bot) 5 0.461670D+00 -0.335668 -0.772904 Vib (Bot) 6 0.303270D+00 -0.518171 -1.193133 Vib (V=0) 0.170996D+02 1.232986 2.839055 Vib (V=0) 1 0.343613D+01 0.536070 1.234347 Vib (V=0) 2 0.188969D+01 0.276390 0.636413 Vib (V=0) 3 0.137616D+01 0.138669 0.319296 Vib (V=0) 4 0.128145D+01 0.107703 0.247996 Vib (V=0) 5 0.118054D+01 0.072082 0.165975 Vib (V=0) 6 0.108478D+01 0.035343 0.081381 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.119502D+09 8.077374 18.598842 Rotational 0.734803D+06 5.866171 13.507358 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000625 -0.000067999 -0.000136921 2 6 0.000061694 -0.000003473 0.000043606 3 6 -0.000037022 0.000023188 -0.000035258 4 6 -0.000021618 0.000019017 0.000115067 5 1 0.000004488 0.000022717 0.000017701 6 1 -0.000040666 0.000004107 -0.000030392 7 1 0.000013876 0.000009781 0.000013256 8 35 0.000013424 -0.000027912 0.000010248 9 35 -0.000005691 0.000007015 -0.000003949 10 1 0.000010891 0.000013559 0.000006642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136921 RMS 0.000041524 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119773 RMS 0.000045748 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 --- -0.39036 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 -0.27032 0.23878 R6 D2 A11 A12 A3 1 0.23176 -0.22552 0.22197 0.22114 0.22070 Angle between quadratic step and forces= 70.59 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076925 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 -0.00010 -0.00010 2.03394 R4 3.60766 -0.00001 0.00000 -0.00002 -0.00002 3.60764 R5 2.05271 0.00001 0.00000 0.00001 0.00001 2.05273 R6 2.66808 -0.00001 0.00000 0.00001 0.00001 2.66809 R7 2.05559 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 -0.00002 -0.00002 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 2.20178 -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 0.002147 0.001800 NO RMS Displacement 0.000769 0.001200 YES Predicted change in Energy=-1.590283D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C4H4Br2|KK3015|23-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,0.2067777445,1.8071325272,-0.4954015509|C,0.5 79028538,0.844438238,0.4622961188|C,-1.5390203168,0.9104305063,0.53361 79275|C,-1.1242185426,2.0637389723,-0.1672697963|H,0.7849904972,2.1482 46996,-1.3367536902|H,-2.1499543599,0.9755263294,1.4312672643|H,-1.683 1507816,2.9776819793,-0.2735564026|Br,-1.8056840284,-0.7887453252,-0.3 02809456|Br,1.7664140189,-0.5707939685,-0.0192281828|H,0.5415542307,0. 9810937451,1.5392637682||Version=EM64W-G09RevD.01|State=1-A|HF=0.12746 78|RMSD=1.075e-009|RMSF=4.152e-005|ZeroPoint=0.0603325|Thermal=0.06655 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4,0.3164354|Polar=86.560909,-8.8524471,74.6458876,-5.7744634,-1.069796 7,31.1490074|HyperPolar=-111.1049268,100.0168299,51.6109666,-77.887133 9,47.8174519,6.6328049,0.5405989,3.5081361,3.2998946,15.4679455|PG=C01 [X(C4H4Br2)]|NImag=1||0.57539527,-0.05263290,0.33263760,-0.15764703,- 0.20633539,0.48018177,-0.09718378,0.11169444,-0.08701974,0.12696289,0. 00037580,-0.17383250,0.15475110,-0.16875510,0.32954460,-0.01775516,0.1 2958869,-0.21591078,0.10200917,-0.11469367,0.46794120,-0.00654461,-0.0 7190497,0.05128364,0.05775005,0.03699412,-0.04350813,0.17815434,-0.074 08837,0.03822690,0.01202848,-0.04985860,-0.03443486,0.02914294,0.15003 402,0.41076333,0.06650150,-0.00335837,-0.00771316,0.01786907,0.0143748 9,-0.03022693,-0.17761940,-0.09184180,0.35423892,-0.35056748,0.0102966 4,0.11334895,-0.00887477,0.08759483,-0.05788870,-0.10447753,-0.0229904 3,0.01765549,0.58152565,0.11032559,-0.08683607,-0.03107644,0.06935669, -0.00205775,0.00060939,-0.11849379,-0.25796893,0.13484475,-0.12657399, 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 12:56:11 2018.