Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7756. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Ext ension\Cyclobutene_Br_Opt_Freq_Minimise_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.14551 0.17028 0. C 0.24965 0.17028 0. C -1.14529 2.58646 -0.00168 C -1.84289 1.37825 -0.00068 H -1.69527 -0.78204 0.00045 H -1.69541 3.53874 -0.00263 H -2.9425 1.37844 -0.00086 Br 0.76471 2.58657 -0.00102 Br 1.20465 -1.48383 0.00228 H 0.78465 1.09692 -0.00128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,4) 1.3948 estimate D2E/DX2 ! ! R3 R(1,5) 1.0996 estimate D2E/DX2 ! ! R4 R(2,9) 1.91 estimate D2E/DX2 ! ! R5 R(2,10) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.3951 estimate D2E/DX2 ! ! R7 R(3,6) 1.0998 estimate D2E/DX2 ! ! R8 R(3,8) 1.91 estimate D2E/DX2 ! ! R9 R(4,7) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.9972 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,9) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,10) 120.0 estimate D2E/DX2 ! ! A6 A(9,2,10) 120.0 estimate D2E/DX2 ! ! A7 A(4,3,6) 119.984 estimate D2E/DX2 ! ! A8 A(4,3,8) 120.0047 estimate D2E/DX2 ! ! A9 A(6,3,8) 120.0113 estimate D2E/DX2 ! ! A10 A(1,4,3) 120.0 estimate D2E/DX2 ! ! A11 A(1,4,7) 120.008 estimate D2E/DX2 ! ! A12 A(3,4,7) 119.992 estimate D2E/DX2 ! ! D1 D(4,1,2,9) 179.9532 estimate D2E/DX2 ! ! D2 D(4,1,2,10) -0.0468 estimate D2E/DX2 ! ! D3 D(5,1,2,9) -0.052 estimate D2E/DX2 ! ! D4 D(5,1,2,10) 179.948 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,4,7) 179.9892 estimate D2E/DX2 ! ! D7 D(5,1,4,3) -179.9798 estimate D2E/DX2 ! ! D8 D(5,1,4,7) -0.0056 estimate D2E/DX2 ! ! D9 D(6,3,4,1) 179.975 estimate D2E/DX2 ! ! D10 D(6,3,4,7) 0.0007 estimate D2E/DX2 ! ! D11 D(8,3,4,1) -0.0376 estimate D2E/DX2 ! ! D12 D(8,3,4,7) 179.9881 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.145511 0.170279 0.000000 2 6 0 0.249649 0.170279 0.000000 3 6 0 -1.145292 2.586461 -0.001678 4 6 0 -1.842893 1.378255 -0.000682 5 1 0 -1.695270 -0.782038 0.000450 6 1 0 -1.695414 3.538742 -0.002631 7 1 0 -2.942497 1.378438 -0.000862 8 35 0 0.764708 2.586567 -0.001022 9 35 0 1.204649 -1.483828 0.002284 10 1 0 0.784649 1.096925 -0.001279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416183 2.789946 0.000000 4 C 1.394829 2.416183 1.395138 0.000000 5 H 1.099610 2.165553 3.413102 2.165331 0.000000 6 H 3.413055 3.889707 1.099761 2.165516 4.320781 7 H 2.165365 3.413128 2.165471 1.099604 2.494641 8 Br 3.080161 2.470574 1.910000 2.873952 4.171211 9 Br 2.873904 1.910000 4.699946 4.180794 2.983629 10 H 2.141073 1.070000 2.437907 2.642560 3.111351 6 7 8 9 10 6 H 0.000000 7 H 2.494420 0.000000 8 Br 2.637961 3.899096 0.000000 9 Br 5.799707 5.038988 4.094103 0.000000 10 H 3.480400 3.737762 1.489776 2.614708 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 0.124690 1.641006 0.000181 2 6 0 0.481765 0.292314 0.000626 3 6 0 -2.210961 1.022402 0.000005 4 6 0 -1.221538 2.005994 -0.000286 5 1 0 0.904585 2.416188 0.000286 6 1 0 -3.272322 1.310476 0.000052 7 1 0 -1.503146 3.068926 -0.000457 8 35 0 -1.722222 -0.824010 -0.000041 9 35 0 2.325201 -0.207529 -0.000084 10 1 0 -0.277092 -0.462030 0.001365 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0276552 0.6700455 0.5486293 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 129.5901678764 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) = 0.154542350640 A.U. after 19 cycles NFock= 18 Conv=0.29D-08 -V/T= 1.0091 ********************************************************************** 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 -- -1.09733 -0.99711 -0.98357 -0.93310 -0.81419 Alpha occ. eigenvalues -- -0.73231 -0.63710 -0.57065 -0.51544 -0.51021 Alpha occ. eigenvalues -- -0.49620 -0.47794 -0.43610 -0.40129 -0.40037 Alpha occ. eigenvalues -- -0.34120 -0.33889 Alpha virt. eigenvalues -- -0.03064 -0.01482 0.00952 0.04346 0.14996 Alpha virt. eigenvalues -- 0.15703 0.17548 0.18617 0.19492 0.19798 Alpha virt. eigenvalues -- 0.21584 4.10173 4.10753 4.11324 4.12226 Alpha virt. eigenvalues -- 4.13010 4.18372 4.18476 4.19183 4.19369 Alpha virt. eigenvalues -- 4.20580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.223533 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113166 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.207891 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.064659 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.828723 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.817413 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 0.837728 0.000000 0.000000 0.000000 8 Br 0.000000 7.006901 0.000000 0.000000 9 Br 0.000000 0.000000 7.126154 0.000000 10 H 0.000000 0.000000 0.000000 0.773830 Mulliken charges: 1 1 C -0.223533 2 C -0.113166 3 C -0.207891 4 C -0.064659 5 H 0.171277 6 H 0.182587 7 H 0.162272 8 Br -0.006901 9 Br -0.126154 10 H 0.226170 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052257 2 C 0.113003 3 C -0.025305 4 C 0.097614 8 Br -0.006901 9 Br -0.126154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1624 Y= 1.7327 Z= 0.0007 Tot= 2.7710 N-N= 1.295901678764D+02 E-N=-2.206096336107D+02 KE=-1.689558031624D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.069011949 -0.048395480 0.000036629 2 6 -0.083623363 -0.084630089 0.000067883 3 6 -0.042327754 -0.034116706 0.000049929 4 6 0.010794854 0.081832047 -0.000112888 5 1 0.000841709 0.003905548 0.000018380 6 1 0.013605414 -0.004878920 0.000012567 7 1 0.003825460 0.001180276 0.000006737 8 35 -0.001829324 0.154925307 -0.000015623 9 35 -0.001287075 0.005717526 -0.000017756 10 1 0.030988130 -0.075539507 -0.000045858 ------------------------------------------------------------------- Cartesian Forces: Max 0.154925307 RMS 0.045451601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.507418400 RMS 0.158891171 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02153 0.02153 0.02153 0.02153 0.02155 Eigenvalues --- 0.02155 0.02157 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17771 0.17771 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.33709 0.33725 0.33726 Eigenvalues --- 0.37230 0.46432 0.46436 0.46488 RFO step: Lambda=-8.04995785D-01 EMin= 2.15277965D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.340 Iteration 1 RMS(Cart)= 0.25496173 RMS(Int)= 0.01992720 Iteration 2 RMS(Cart)= 0.05853288 RMS(Int)= 0.00098229 Iteration 3 RMS(Cart)= 0.00139144 RMS(Int)= 0.00000049 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.05392 0.00000 -0.01444 -0.01444 2.62203 R2 2.63584 0.18026 0.00000 0.04824 0.04824 2.68408 R3 2.07796 -0.00380 0.00000 -0.00113 -0.00113 2.07683 R4 3.60938 -0.00560 0.00000 -0.00193 -0.00193 3.60744 R5 2.02201 -0.04992 0.00000 -0.01441 -0.01441 2.00760 R6 2.63643 0.08512 0.00000 0.02279 0.02279 2.65922 R7 2.07825 -0.01103 0.00000 -0.00328 -0.00328 2.07496 R8 3.60938 -0.00182 0.00000 -0.00063 -0.00063 3.60875 R9 2.07795 -0.00383 0.00000 -0.00114 -0.00114 2.07681 A1 2.09437 0.35521 0.00000 0.11777 0.11777 2.21214 A2 2.09435 -0.17633 0.00000 -0.05844 -0.05844 2.03591 A3 2.09447 -0.17888 0.00000 -0.05933 -0.05933 2.03514 A4 2.09440 -0.03935 0.00000 -0.01305 -0.01305 2.08135 A5 2.09440 0.08499 0.00000 0.02952 0.02952 2.12392 A6 2.09440 -0.04564 0.00000 -0.01648 -0.01648 2.07792 A7 2.09411 -0.17345 0.00000 -0.05731 -0.05731 2.03681 A8 2.09448 0.36632 0.00000 0.12145 0.12145 2.21593 A9 2.09459 -0.19287 0.00000 -0.06414 -0.06414 2.03045 A10 2.09440 0.50742 0.00000 0.16823 0.16823 2.26263 A11 2.09453 -0.25248 0.00000 -0.08368 -0.08368 2.01085 A12 2.09426 -0.25494 0.00000 -0.08455 -0.08455 2.00971 D1 3.14078 0.00002 0.00000 0.00001 0.00001 3.14079 D2 -0.00082 -0.00012 0.00000 -0.00005 -0.00005 -0.00087 D3 -0.00091 0.00001 0.00000 0.00000 0.00000 -0.00091 D4 3.14068 -0.00014 0.00000 -0.00006 -0.00006 3.14063 D5 0.00026 -0.00013 0.00000 -0.00005 -0.00005 0.00021 D6 3.14140 -0.00009 0.00000 -0.00004 -0.00004 3.14137 D7 -3.14124 -0.00011 0.00000 -0.00005 -0.00005 -3.14129 D8 -0.00010 -0.00007 0.00000 -0.00003 -0.00003 -0.00013 D9 3.14116 0.00001 0.00000 0.00000 0.00000 3.14116 D10 0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00000 D11 -0.00066 -0.00018 0.00000 -0.00008 -0.00008 -0.00073 D12 3.14138 -0.00023 0.00000 -0.00009 -0.00009 3.14129 Item Value Threshold Converged? Maximum Force 0.507418 0.000450 NO RMS Force 0.158891 0.000300 NO Maximum Displacement 1.196840 0.001800 NO RMS Displacement 0.307642 0.001200 NO Predicted change in Energy=-2.633052D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.052859 0.169094 0.000020 2 6 0 0.320201 -0.030704 0.000085 3 6 0 -1.205142 2.723419 -0.001745 4 6 0 -1.729874 1.417717 -0.000710 5 1 0 -1.682097 -0.731953 0.000493 6 1 0 -1.931357 3.546990 -0.002588 7 1 0 -2.827104 1.355341 -0.000851 8 35 0 0.638855 3.219908 -0.001386 9 35 0 1.003490 -1.813203 0.002481 10 1 0 1.002667 0.783469 -0.001219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387521 0.000000 3 C 2.558862 3.148313 0.000000 4 C 1.420356 2.510126 1.407197 0.000000 5 H 1.099012 2.121544 3.488136 2.150201 0.000000 6 H 3.490265 4.227223 1.098024 2.138785 4.286198 7 H 2.134275 3.438990 2.121886 1.099002 2.380722 8 Br 3.488462 3.266194 1.909667 2.976369 4.583015 9 Br 2.856234 1.908976 5.045692 4.232036 2.895079 10 H 2.145378 1.062374 2.939019 2.805183 3.082931 6 7 8 9 10 6 H 0.000000 7 H 2.367634 0.000000 8 Br 2.590941 3.935668 0.000000 9 Br 6.111057 4.971230 5.046303 0.000000 10 H 4.030577 3.872233 2.463452 2.596674 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 0.438068 1.439834 0.000186 2 6 0 0.838412 0.111325 0.000743 3 6 0 -2.110746 1.213295 0.000028 4 6 0 -0.896833 1.925066 -0.000234 5 1 0 1.236330 2.195218 0.000153 6 1 0 -3.032518 1.809948 0.000016 7 1 0 -0.997150 3.019480 -0.000428 8 35 0 -2.329521 -0.683799 -0.000055 9 35 0 2.702264 -0.301284 -0.000110 10 1 0 0.133930 -0.683876 0.001688 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4198968 0.4635482 0.4082166 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 125.4170429146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998929 -0.000013 -0.000004 0.046260 Ang= -5.30 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) = 0.687893172495E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0041 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 0.061381057 -0.030718940 0.000024249 2 6 -0.062920955 0.001031614 0.000004973 3 6 -0.028202414 -0.063673040 0.000072313 4 6 0.022807896 0.083600505 -0.000110693 5 1 -0.003189426 0.002098757 0.000019441 6 1 0.010801927 -0.000011677 0.000005400 7 1 -0.000007494 0.000256768 0.000004993 8 35 -0.015507068 -0.000113880 -0.000009257 9 35 0.000820518 0.007937555 -0.000021403 10 1 0.014015958 -0.000407662 0.000009985 ------------------------------------------------------------------- Cartesian Forces: Max 0.083600505 RMS 0.026871542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071468099 RMS 0.016553629 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.58D-02 DEPred=-2.63D-01 R= 3.26D-01 Trust test= 3.26D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02153 0.02153 0.02153 0.02155 Eigenvalues --- 0.02155 0.02157 0.15997 0.16000 0.16000 Eigenvalues --- 0.16044 0.17764 0.17771 0.21999 0.22000 Eigenvalues --- 0.22000 0.33705 0.33725 0.33726 0.37143 Eigenvalues --- 0.44652 0.45945 0.46444 3.03153 RFO step: Lambda=-4.48066924D-02 EMin= 2.15277966D-02 Quartic linear search produced a step of 0.50286. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.902 Iteration 1 RMS(Cart)= 0.17131178 RMS(Int)= 0.01018498 Iteration 2 RMS(Cart)= 0.01200970 RMS(Int)= 0.00002214 Iteration 3 RMS(Cart)= 0.00002881 RMS(Int)= 0.00000016 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62203 -0.04882 -0.00726 -0.11979 -0.12705 2.49498 R2 2.68408 0.02245 0.02426 0.02614 0.05039 2.73448 R3 2.07683 0.00011 -0.00057 0.00094 0.00037 2.07721 R4 3.60744 -0.00712 -0.00097 -0.04339 -0.04436 3.56308 R5 2.00760 0.00869 -0.00725 0.03639 0.02915 2.03674 R6 2.65922 -0.07147 0.01146 -0.20584 -0.19438 2.46484 R7 2.07496 -0.00715 -0.00165 -0.02370 -0.02536 2.04961 R8 3.60875 -0.01500 -0.00032 -0.09131 -0.09163 3.51712 R9 2.07681 -0.00001 -0.00057 0.00055 -0.00002 2.07679 A1 2.21214 0.00599 0.05922 0.01094 0.07016 2.28230 A2 2.03591 0.00097 -0.02939 0.02080 -0.00859 2.02732 A3 2.03514 -0.00696 -0.02984 -0.03174 -0.06157 1.97357 A4 2.08135 0.00131 -0.00656 0.00889 0.00233 2.08368 A5 2.12392 0.01039 0.01485 0.07212 0.08697 2.21089 A6 2.07792 -0.01170 -0.00829 -0.08101 -0.08930 1.98862 A7 2.03681 0.00648 -0.02882 0.05637 0.02755 2.06436 A8 2.21593 0.00384 0.06107 -0.00067 0.06040 2.27633 A9 2.03045 -0.01032 -0.03225 -0.05570 -0.08796 1.94249 A10 2.26263 0.01002 0.08460 0.02311 0.10771 2.37034 A11 2.01085 -0.00474 -0.04208 -0.00973 -0.05181 1.95904 A12 2.00971 -0.00527 -0.04252 -0.01339 -0.05590 1.95381 D1 3.14079 0.00001 0.00000 0.00032 0.00032 3.14111 D2 -0.00087 0.00001 -0.00003 0.00002 -0.00001 -0.00087 D3 -0.00091 0.00002 0.00000 0.00036 0.00036 -0.00054 D4 3.14063 0.00001 -0.00003 0.00006 0.00003 3.14066 D5 0.00021 -0.00001 -0.00003 -0.00030 -0.00033 -0.00013 D6 3.14137 0.00000 -0.00002 -0.00003 -0.00005 3.14132 D7 -3.14129 -0.00001 -0.00002 -0.00035 -0.00037 3.14153 D8 -0.00013 0.00000 -0.00001 -0.00007 -0.00009 -0.00021 D9 3.14116 0.00001 0.00000 0.00017 0.00017 3.14133 D10 0.00000 0.00000 -0.00001 -0.00011 -0.00011 -0.00012 D11 -0.00073 0.00001 -0.00004 -0.00004 -0.00008 -0.00081 D12 3.14129 0.00000 -0.00005 -0.00032 -0.00037 3.14093 Item Value Threshold Converged? Maximum Force 0.071468 0.000450 NO RMS Force 0.016554 0.000300 NO Maximum Displacement 0.483725 0.001800 NO RMS Displacement 0.167198 0.001200 NO Predicted change in Energy=-2.088175D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.959132 0.193444 0.000078 2 6 0 0.326010 -0.109164 0.000143 3 6 0 -1.253418 2.726278 -0.001817 4 6 0 -1.627656 1.476781 -0.000867 5 1 0 -1.656935 -0.655868 0.000804 6 1 0 -2.020983 3.492578 -0.002619 7 1 0 -2.721997 1.375815 -0.000907 8 35 0 0.450132 3.475884 -0.001279 9 35 0 0.850022 -1.920386 0.002330 10 1 0 1.150737 0.584716 -0.001287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320288 0.000000 3 C 2.549873 3.245663 0.000000 4 C 1.447024 2.516353 1.304338 0.000000 5 H 1.099210 2.056929 3.406134 2.132851 0.000000 6 H 3.465806 4.298945 1.084607 2.053812 4.164390 7 H 2.122662 3.390503 1.995113 1.098989 2.293926 8 Br 3.572176 3.587197 1.861181 2.883334 4.638008 9 Br 2.782323 1.885502 5.100584 4.204716 2.807818 10 H 2.145843 1.077797 3.219666 2.918089 3.069540 6 7 8 9 10 6 H 0.000000 7 H 2.229823 0.000000 8 Br 2.471172 3.804300 0.000000 9 Br 6.127224 4.860480 5.411068 0.000000 10 H 4.302960 3.952708 2.974845 2.523089 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 0.515615 1.233388 0.000049 2 6 0 0.984810 -0.000718 0.000715 3 6 0 -2.033916 1.191601 0.000212 4 6 0 -0.844576 1.727107 -0.000101 5 1 0 1.265650 2.036949 -0.000431 6 1 0 -2.894613 1.851580 0.000206 7 1 0 -0.888586 2.825215 -0.000456 8 35 0 -2.552679 -0.595822 -0.000087 9 35 0 2.849262 -0.281675 -0.000102 10 1 0 0.405567 -0.909630 0.002051 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1813120 0.4078904 0.3716370 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 125.5103329023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.000014 -0.000002 0.009532 Ang= -1.09 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) = 0.631785212494E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 1.0037 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 -0.014774734 -0.005666979 0.000017139 2 6 0.015571241 0.007447932 -0.000036231 3 6 0.008307178 0.033843275 0.000000143 4 6 -0.015320384 -0.032495920 -0.000005419 5 1 -0.007922706 -0.000446020 0.000019138 6 1 -0.002414856 0.009639479 -0.000011605 7 1 -0.009158735 -0.007624143 -0.000001850 8 35 0.013963545 0.001637089 -0.000006272 9 35 0.007286128 -0.009928807 0.000007210 10 1 0.004463322 0.003594094 0.000017747 ------------------------------------------------------------------- Cartesian Forces: Max 0.033843275 RMS 0.011164405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048919789 RMS 0.012940565 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.61D-03 DEPred=-2.09D-02 R= 2.69D-01 Trust test= 2.69D-01 RLast= 3.50D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02153 0.02153 0.02153 0.02155 Eigenvalues --- 0.02155 0.02157 0.14209 0.16000 0.16010 Eigenvalues --- 0.16122 0.17755 0.18688 0.21792 0.22000 Eigenvalues --- 0.22050 0.33187 0.33725 0.33778 0.36350 Eigenvalues --- 0.44709 0.46285 0.52695 1.23462 RFO step: Lambda=-2.98422724D-03 EMin= 2.15277965D-02 Quartic linear search produced a step of -0.37658. Iteration 1 RMS(Cart)= 0.07604408 RMS(Int)= 0.00187693 Iteration 2 RMS(Cart)= 0.00485043 RMS(Int)= 0.00000628 Iteration 3 RMS(Cart)= 0.00000822 RMS(Int)= 0.00000088 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49498 0.02634 0.04784 -0.01107 0.03678 2.53176 R2 2.73448 0.00657 -0.01898 0.03445 0.01547 2.74995 R3 2.07721 0.00537 -0.00014 0.00966 0.00952 2.08673 R4 3.56308 0.01156 0.01671 0.02056 0.03727 3.60035 R5 2.03674 0.00573 -0.01098 0.01729 0.00632 2.04306 R6 2.46484 0.04892 0.07320 0.00253 0.07573 2.54057 R7 2.04961 0.00852 0.00955 0.00581 0.01536 2.06497 R8 3.51712 0.01344 0.03450 0.00716 0.04166 3.55879 R9 2.07679 0.00982 0.00001 0.01755 0.01755 2.09434 A1 2.28230 -0.01808 -0.02642 -0.01112 -0.03754 2.24476 A2 2.02732 0.01510 0.00323 0.03993 0.04316 2.07049 A3 1.97357 0.00298 0.02319 -0.02881 -0.00563 1.96794 A4 2.08368 0.00999 -0.00088 0.02721 0.02634 2.11001 A5 2.21089 -0.00487 -0.03275 0.02587 -0.00688 2.20401 A6 1.98862 -0.00512 0.03363 -0.05308 -0.01945 1.96917 A7 2.06436 0.01183 -0.01038 0.04550 0.03513 2.09949 A8 2.27633 -0.01317 -0.02275 -0.00110 -0.02385 2.25248 A9 1.94249 0.00134 0.03312 -0.04440 -0.01128 1.93121 A10 2.37034 -0.02197 -0.04056 -0.00231 -0.04287 2.32746 A11 1.95904 0.00398 0.01951 -0.02435 -0.00484 1.95420 A12 1.95381 0.01800 0.02105 0.02667 0.04772 2.00152 D1 3.14111 0.00000 -0.00012 0.00048 0.00036 3.14146 D2 -0.00087 0.00002 0.00000 0.00054 0.00054 -0.00033 D3 -0.00054 0.00001 -0.00014 0.00063 0.00049 -0.00005 D4 3.14066 0.00002 -0.00001 0.00069 0.00068 3.14134 D5 -0.00013 0.00000 0.00012 -0.00033 -0.00021 -0.00033 D6 3.14132 0.00000 0.00002 0.00007 0.00008 3.14140 D7 3.14153 0.00000 0.00014 -0.00048 -0.00034 3.14119 D8 -0.00021 0.00000 0.00003 -0.00008 -0.00005 -0.00026 D9 3.14133 0.00000 -0.00006 0.00017 0.00011 3.14144 D10 -0.00012 0.00000 0.00004 -0.00023 -0.00018 -0.00030 D11 -0.00081 0.00002 0.00003 0.00053 0.00056 -0.00025 D12 3.14093 0.00002 0.00014 0.00013 0.00027 3.14120 Item Value Threshold Converged? Maximum Force 0.048920 0.000450 NO RMS Force 0.012941 0.000300 NO Maximum Displacement 0.215992 0.001800 NO RMS Displacement 0.079955 0.001200 NO Predicted change in Energy=-5.396162D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002774 0.168642 0.000104 2 6 0 0.312813 -0.084663 0.000207 3 6 0 -1.243467 2.728582 -0.001772 4 6 0 -1.679596 1.456877 -0.000954 5 1 0 -1.705587 -0.683073 0.000982 6 1 0 -1.957176 3.556041 -0.002652 7 1 0 -2.782299 1.345849 -0.000954 8 35 0 0.524740 3.376650 -0.001506 9 35 0 0.964320 -1.875029 0.001913 10 1 0 1.105806 0.650200 -0.000789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339750 0.000000 3 C 2.571231 3.215021 0.000000 4 C 1.455211 2.519135 1.344412 0.000000 5 H 1.104249 2.105239 3.442812 2.140109 0.000000 6 H 3.519284 4.290406 1.092734 2.117437 4.246574 7 H 2.133665 3.409705 2.068806 1.108279 2.296919 8 Br 3.553113 3.467796 1.883228 2.923119 4.632031 9 Br 2.836556 1.905222 5.105641 4.253457 2.923895 10 H 2.162870 1.081140 3.136679 2.899861 3.111519 6 7 8 9 10 6 H 0.000000 7 H 2.359190 0.000000 8 Br 2.488390 3.880807 0.000000 9 Br 6.166982 4.940771 5.270045 0.000000 10 H 4.222057 3.949847 2.787682 2.529191 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 0.484513 1.345634 -0.000058 2 6 0 0.930135 0.082166 0.000360 3 6 0 -2.082814 1.203995 0.000136 4 6 0 -0.889856 1.823910 0.000002 5 1 0 1.222573 2.166995 -0.000591 6 1 0 -3.006973 1.787088 0.000299 7 1 0 -0.943601 2.930885 -0.000231 8 35 0 -2.461467 -0.640774 -0.000054 9 35 0 2.797328 -0.296602 -0.000038 10 1 0 0.321009 -0.811047 0.001109 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7546452 0.4275312 0.3838260 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 125.1320625007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000006 0.000001 -0.004723 Ang= 0.54 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) = 0.577927311463E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.0034 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 0.006522463 -0.005712065 0.000017201 2 6 -0.008411265 0.004840014 -0.000017166 3 6 -0.006711251 -0.013003375 0.000007995 4 6 0.001317689 0.013831698 -0.000006749 5 1 -0.000366217 0.001206844 0.000000872 6 1 0.000982144 0.000770148 0.000002997 7 1 0.000260533 -0.001162593 -0.000008940 8 35 0.003236135 -0.002136298 -0.000001584 9 35 0.000905651 0.000165390 -0.000000224 10 1 0.002264118 0.001200239 0.000005599 ------------------------------------------------------------------- Cartesian Forces: Max 0.013831698 RMS 0.004485330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014401141 RMS 0.004690155 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.39D-03 DEPred=-5.40D-03 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 5.0454D-01 4.4111D-01 Trust test= 9.98D-01 RLast= 1.47D-01 DXMaxT set to 4.41D-01 ITU= 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02153 0.02153 0.02153 0.02155 Eigenvalues --- 0.02155 0.02157 0.12470 0.16000 0.16032 Eigenvalues --- 0.16133 0.17830 0.18387 0.21699 0.22004 Eigenvalues --- 0.22014 0.33343 0.33717 0.33757 0.36436 Eigenvalues --- 0.44205 0.46353 0.52875 2.10610 RFO step: Lambda=-6.24868141D-04 EMin= 2.15277695D-02 Quartic linear search produced a step of 0.06807. Iteration 1 RMS(Cart)= 0.02007962 RMS(Int)= 0.00013897 Iteration 2 RMS(Cart)= 0.00023701 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53176 -0.00632 0.00250 -0.00647 -0.00396 2.52780 R2 2.74995 -0.00108 0.00105 0.00396 0.00501 2.75496 R3 2.08673 -0.00070 0.00065 -0.00190 -0.00125 2.08548 R4 3.60035 0.00015 0.00254 0.00650 0.00904 3.60939 R5 2.04306 0.00248 0.00043 0.00255 0.00298 2.04604 R6 2.54057 -0.01440 0.00515 -0.01159 -0.00644 2.53413 R7 2.06497 -0.00006 0.00105 0.00192 0.00296 2.06793 R8 3.55879 0.00230 0.00284 0.02463 0.02747 3.58625 R9 2.09434 -0.00014 0.00119 0.00057 0.00176 2.09611 A1 2.24476 -0.00916 -0.00256 -0.00846 -0.01102 2.23374 A2 2.07049 0.00568 0.00294 0.01196 0.01490 2.08539 A3 1.96794 0.00349 -0.00038 -0.00350 -0.00388 1.96406 A4 2.11001 0.00173 0.00179 0.00554 0.00733 2.11734 A5 2.20401 -0.00019 -0.00047 0.00777 0.00730 2.21131 A6 1.96917 -0.00154 -0.00132 -0.01331 -0.01464 1.95453 A7 2.09949 0.00542 0.00239 0.00838 0.01077 2.11026 A8 2.25248 -0.00826 -0.00162 -0.00064 -0.00227 2.25022 A9 1.93121 0.00284 -0.00077 -0.00774 -0.00851 1.92271 A10 2.32746 -0.01219 -0.00292 -0.00727 -0.01019 2.31727 A11 1.95420 0.00486 -0.00033 -0.00705 -0.00738 1.94682 A12 2.00152 0.00734 0.00325 0.01432 0.01757 2.01909 D1 3.14146 0.00000 0.00002 0.00007 0.00009 3.14156 D2 -0.00033 0.00001 0.00004 0.00024 0.00028 -0.00005 D3 -0.00005 0.00000 0.00003 -0.00004 0.00000 -0.00006 D4 3.14134 0.00001 0.00005 0.00014 0.00018 3.14152 D5 -0.00033 0.00000 -0.00001 -0.00016 -0.00018 -0.00051 D6 3.14140 0.00000 0.00001 -0.00029 -0.00028 3.14112 D7 3.14119 0.00000 -0.00002 -0.00006 -0.00009 3.14110 D8 -0.00026 0.00000 0.00000 -0.00019 -0.00019 -0.00045 D9 3.14144 0.00000 0.00001 0.00006 0.00006 3.14150 D10 -0.00030 0.00000 -0.00001 0.00018 0.00017 -0.00013 D11 -0.00025 0.00000 0.00004 0.00003 0.00007 -0.00018 D12 3.14120 0.00001 0.00002 0.00016 0.00018 3.14137 Item Value Threshold Converged? Maximum Force 0.014401 0.000450 NO RMS Force 0.004690 0.000300 NO Maximum Displacement 0.049922 0.001800 NO RMS Displacement 0.020249 0.001200 NO Predicted change in Energy=-3.264967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.012642 0.164746 0.000179 2 6 0 0.303607 -0.073591 0.000157 3 6 0 -1.242929 2.719298 -0.001756 4 6 0 -1.690778 1.455285 -0.000945 5 1 0 -1.718282 -0.683769 0.001120 6 1 0 -1.940186 3.562701 -0.002640 7 1 0 -2.793552 1.335953 -0.001104 8 35 0 0.546882 3.350233 -0.001491 9 35 0 0.989688 -1.856120 0.001815 10 1 0 1.094972 0.665341 -0.000755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337654 0.000000 3 C 2.564912 3.192493 0.000000 4 C 1.457862 2.512974 1.341006 0.000000 5 H 1.103588 2.111955 3.436108 2.139232 0.000000 6 H 3.522278 4.272849 1.094302 2.122124 4.252266 7 H 2.131518 3.402825 2.077998 1.109212 2.288119 8 Br 3.546750 3.432456 1.897762 2.932225 4.626461 9 Br 2.844861 1.910005 5.091076 4.260319 2.950849 10 H 2.166249 1.082719 3.111997 2.895586 3.120016 6 7 8 9 10 6 H 0.000000 7 H 2.384668 0.000000 8 Br 2.496127 3.900746 0.000000 9 Br 6.160179 4.949975 5.225151 0.000000 10 H 4.196056 3.945927 2.740264 2.523660 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 0.477304 1.371973 -0.000142 2 6 0 0.912482 0.107087 0.000356 3 6 0 -2.082628 1.212223 0.000154 4 6 0 -0.901144 1.846569 0.000014 5 1 0 1.209004 2.198121 -0.000734 6 1 0 -3.022010 1.773523 0.000342 7 1 0 -0.950418 2.954685 -0.000028 8 35 0 -2.434858 -0.652565 -0.000055 9 35 0 2.778436 -0.300756 -0.000027 10 1 0 0.302098 -0.787179 0.001008 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6539597 0.4344322 0.3882695 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 125.1794715705 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000001 0.000000 -0.001086 Ang= 0.12 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) = 0.573204425901E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0034 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 0.004710878 -0.003935123 0.000007873 2 6 -0.005204428 0.002241588 -0.000001228 3 6 -0.003202836 -0.007320023 0.000007340 4 6 0.001476675 0.009652962 -0.000008941 5 1 0.000671320 0.000592285 0.000000782 6 1 0.001632321 -0.000341575 0.000002090 7 1 0.000929316 0.000309726 -0.000004267 8 35 -0.001863571 -0.003595891 -0.000000317 9 35 -0.000480548 0.001414389 -0.000002190 10 1 0.001330873 0.000981661 -0.000001142 ------------------------------------------------------------------- Cartesian Forces: Max 0.009652962 RMS 0.002914913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011758014 RMS 0.003692437 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.72D-04 DEPred=-3.26D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-02 DXNew= 7.4186D-01 1.4329D-01 Trust test= 1.45D+00 RLast= 4.78D-02 DXMaxT set to 4.41D-01 ITU= 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02153 0.02153 0.02153 0.02155 Eigenvalues --- 0.02155 0.02157 0.10529 0.15961 0.16077 Eigenvalues --- 0.16212 0.17898 0.20505 0.21963 0.21981 Eigenvalues --- 0.24093 0.33298 0.33668 0.34643 0.36229 Eigenvalues --- 0.41151 0.46406 0.47427 1.55029 RFO step: Lambda=-3.50599561D-04 EMin= 2.15277310D-02 Quartic linear search produced a step of 0.76455. Iteration 1 RMS(Cart)= 0.02842024 RMS(Int)= 0.00031562 Iteration 2 RMS(Cart)= 0.00039739 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52780 -0.00511 -0.00303 -0.00058 -0.00361 2.52419 R2 2.75496 -0.00067 0.00383 0.00516 0.00899 2.76395 R3 2.08548 -0.00088 -0.00096 -0.00247 -0.00343 2.08205 R4 3.60939 -0.00149 0.00691 -0.00330 0.00361 3.61299 R5 2.04604 0.00164 0.00228 0.00145 0.00373 2.04977 R6 2.53413 -0.01176 -0.00492 -0.00157 -0.00649 2.52765 R7 2.06793 -0.00130 0.00226 -0.00217 0.00009 2.06802 R8 3.58625 -0.00295 0.02100 -0.01338 0.00762 3.59387 R9 2.09611 -0.00096 0.00135 -0.00163 -0.00028 2.09582 A1 2.23374 -0.00636 -0.00843 -0.00561 -0.01403 2.21971 A2 2.08539 0.00304 0.01139 0.00183 0.01322 2.09861 A3 1.96406 0.00332 -0.00297 0.00378 0.00081 1.96487 A4 2.11734 0.00001 0.00561 -0.00215 0.00346 2.12080 A5 2.21131 0.00019 0.00558 0.00686 0.01245 2.22376 A6 1.95453 -0.00020 -0.01119 -0.00472 -0.01591 1.93862 A7 2.11026 0.00475 0.00824 0.01417 0.02241 2.13267 A8 2.25022 -0.00734 -0.00173 -0.00898 -0.01071 2.23950 A9 1.92271 0.00260 -0.00650 -0.00519 -0.01169 1.91101 A10 2.31727 -0.00909 -0.00779 -0.00761 -0.01540 2.30187 A11 1.94682 0.00476 -0.00564 0.00267 -0.00297 1.94385 A12 2.01909 0.00433 0.01343 0.00494 0.01837 2.03746 D1 3.14156 0.00000 0.00007 0.00012 0.00019 -3.14144 D2 -0.00005 0.00000 0.00022 -0.00012 0.00009 0.00004 D3 -0.00006 0.00000 0.00000 0.00009 0.00009 0.00003 D4 3.14152 0.00000 0.00014 -0.00015 -0.00001 3.14151 D5 -0.00051 0.00000 -0.00014 -0.00023 -0.00037 -0.00088 D6 3.14112 0.00000 -0.00022 -0.00022 -0.00044 3.14068 D7 3.14110 0.00000 -0.00007 -0.00021 -0.00027 3.14083 D8 -0.00045 0.00000 -0.00015 -0.00020 -0.00034 -0.00079 D9 3.14150 0.00000 0.00005 0.00003 0.00008 3.14158 D10 -0.00013 0.00000 0.00013 0.00002 0.00015 0.00002 D11 -0.00018 0.00000 0.00005 0.00001 0.00006 -0.00011 D12 3.14137 0.00000 0.00014 0.00000 0.00013 3.14151 Item Value Threshold Converged? Maximum Force 0.011758 0.000450 NO RMS Force 0.003692 0.000300 NO Maximum Displacement 0.098846 0.001800 NO RMS Displacement 0.028627 0.001200 NO Predicted change in Energy=-2.827485D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.023847 0.160323 0.000321 2 6 0 0.294265 -0.056001 0.000121 3 6 0 -1.244334 2.708297 -0.001737 4 6 0 -1.707345 1.453417 -0.000971 5 1 0 -1.725576 -0.689079 0.001449 6 1 0 -1.911358 3.575869 -0.002704 7 1 0 -2.809309 1.328143 -0.001383 8 35 0 0.563748 3.297925 -0.001237 9 35 0 1.016444 -1.826275 0.001711 10 1 0 1.084092 0.687458 -0.000991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335745 0.000000 3 C 2.557497 3.163643 0.000000 4 C 1.462621 2.506947 1.337575 0.000000 5 H 1.101775 2.116730 3.431293 2.142574 0.000000 6 H 3.528971 4.249149 1.094351 2.132236 4.268994 7 H 2.133467 3.398239 2.086618 1.109062 2.289906 8 Br 3.516391 3.364736 1.901794 2.925761 4.597523 9 Br 2.847695 1.911914 5.066900 4.263263 2.968483 10 H 2.172850 1.084693 3.083076 2.894617 3.128752 6 7 8 9 10 6 H 0.000000 7 H 2.420452 0.000000 8 Br 2.490664 3.906092 0.000000 9 Br 6.144527 4.958503 5.144159 0.000000 10 H 4.161207 3.945763 2.661822 2.514645 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 0.460387 1.398855 -0.000316 2 6 0 0.883082 0.131755 0.000377 3 6 0 -2.090299 1.212329 0.000247 4 6 0 -0.924763 1.868556 0.000056 5 1 0 1.187708 2.226449 -0.001163 6 1 0 -3.052703 1.733272 0.000537 7 1 0 -0.975896 2.976439 0.000228 8 35 0 -2.385618 -0.666396 -0.000076 9 35 0 2.745507 -0.300436 -0.000012 10 1 0 0.274339 -0.766015 0.001294 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5657230 0.4470536 0.3972485 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 125.4042219624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002392 Ang= 0.27 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) = 0.569570891989E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 1.0034 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 0.002685814 -0.000107449 -0.000000194 2 6 -0.002287216 0.000090856 -0.000003349 3 6 -0.001310112 -0.003019830 0.000007212 4 6 0.001181387 0.004017065 -0.000007942 5 1 0.001023758 0.000052036 0.000002728 6 1 0.000727019 -0.001661911 0.000000598 7 1 0.001350241 0.001340003 -0.000000481 8 35 -0.002316384 -0.002573022 0.000000974 9 35 -0.001111466 0.001205787 0.000001059 10 1 0.000056959 0.000656465 -0.000000604 ------------------------------------------------------------------- Cartesian Forces: Max 0.004017065 RMS 0.001459483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007809927 RMS 0.002155210 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.63D-04 DEPred=-2.83D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.86D-02 DXNew= 7.4186D-01 1.4582D-01 Trust test= 1.29D+00 RLast= 4.86D-02 DXMaxT set to 4.41D-01 ITU= 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02153 0.02153 0.02153 0.02155 Eigenvalues --- 0.02155 0.02157 0.11963 0.15956 0.16099 Eigenvalues --- 0.16377 0.17918 0.20144 0.21983 0.22020 Eigenvalues --- 0.25582 0.33223 0.33696 0.36389 0.36727 Eigenvalues --- 0.39431 0.46131 0.46842 1.16744 RFO step: Lambda=-1.10372361D-04 EMin= 2.15278303D-02 Quartic linear search produced a step of 0.35708. Iteration 1 RMS(Cart)= 0.01202334 RMS(Int)= 0.00005062 Iteration 2 RMS(Cart)= 0.00005155 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52419 -0.00361 -0.00129 -0.00164 -0.00293 2.52126 R2 2.76395 -0.00151 0.00321 -0.00129 0.00192 2.76588 R3 2.08205 -0.00069 -0.00122 -0.00079 -0.00201 2.08004 R4 3.61299 -0.00154 0.00129 -0.00170 -0.00041 3.61258 R5 2.04977 0.00049 0.00133 0.00021 0.00154 2.05131 R6 2.52765 -0.00781 -0.00232 -0.00306 -0.00537 2.52228 R7 2.06802 -0.00176 0.00003 -0.00279 -0.00275 2.06527 R8 3.59387 -0.00300 0.00272 -0.00404 -0.00132 3.59255 R9 2.09582 -0.00149 -0.00010 -0.00245 -0.00255 2.09328 A1 2.21971 -0.00208 -0.00501 0.00154 -0.00347 2.21624 A2 2.09861 0.00025 0.00472 -0.00355 0.00117 2.09978 A3 1.96487 0.00182 0.00029 0.00201 0.00230 1.96717 A4 2.12080 -0.00108 0.00124 -0.00346 -0.00222 2.11858 A5 2.22376 0.00009 0.00444 -0.00017 0.00427 2.22803 A6 1.93862 0.00099 -0.00568 0.00363 -0.00205 1.93658 A7 2.13267 0.00147 0.00800 -0.00235 0.00565 2.13832 A8 2.23950 -0.00384 -0.00383 -0.00345 -0.00727 2.23223 A9 1.91101 0.00237 -0.00417 0.00580 0.00163 1.91264 A10 2.30187 -0.00401 -0.00550 -0.00193 -0.00743 2.29444 A11 1.94385 0.00324 -0.00106 0.00574 0.00468 1.94853 A12 2.03746 0.00077 0.00656 -0.00381 0.00275 2.04022 D1 -3.14144 0.00000 0.00007 -0.00028 -0.00021 3.14154 D2 0.00004 0.00000 0.00003 -0.00002 0.00002 0.00006 D3 0.00003 0.00000 0.00003 -0.00017 -0.00014 -0.00011 D4 3.14151 0.00000 0.00000 0.00009 0.00009 -3.14158 D5 -0.00088 0.00000 -0.00013 -0.00010 -0.00024 -0.00112 D6 3.14068 0.00000 -0.00016 -0.00002 -0.00017 3.14051 D7 3.14083 0.00000 -0.00010 -0.00021 -0.00030 3.14052 D8 -0.00079 0.00000 -0.00012 -0.00012 -0.00024 -0.00103 D9 3.14158 0.00000 0.00003 -0.00003 0.00000 3.14158 D10 0.00002 0.00000 0.00005 -0.00012 -0.00007 -0.00005 D11 -0.00011 0.00000 0.00002 -0.00002 0.00000 -0.00011 D12 3.14151 0.00000 0.00005 -0.00011 -0.00006 3.14144 Item Value Threshold Converged? Maximum Force 0.007810 0.000450 NO RMS Force 0.002155 0.000300 NO Maximum Displacement 0.051400 0.001800 NO RMS Displacement 0.012029 0.001200 NO Predicted change in Energy=-8.309690D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026103 0.160890 0.000284 2 6 0 0.291788 -0.047051 -0.000059 3 6 0 -1.245633 2.703046 -0.001696 4 6 0 -1.713573 1.453030 -0.001026 5 1 0 -1.722899 -0.691187 0.001625 6 1 0 -1.902747 3.576325 -0.002695 7 1 0 -2.814444 1.330082 -0.001482 8 35 0 0.568726 3.270726 -0.000986 9 35 0 1.020875 -1.814254 0.001918 10 1 0 1.080790 0.698471 -0.001304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334196 0.000000 3 C 2.551617 3.150666 0.000000 4 C 1.463639 2.504340 1.334732 0.000000 5 H 1.100710 2.115155 3.427625 2.144239 0.000000 6 H 3.526146 4.236135 1.092893 2.131706 4.271302 7 H 2.136627 3.397819 2.084753 1.107715 2.297175 8 Br 3.494933 3.329314 1.901095 2.917689 4.576932 9 Br 2.844524 1.911695 5.054015 4.260558 2.964721 10 H 2.174395 1.085508 3.070923 2.894447 3.129190 6 7 8 9 10 6 H 0.000000 7 H 2.424211 0.000000 8 Br 2.490296 3.900248 0.000000 9 Br 6.132367 4.959489 5.105043 0.000000 10 H 4.145303 3.946110 2.622728 2.513442 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 0.450476 1.403945 -0.000282 2 6 0 0.868084 0.136790 0.000681 3 6 0 -2.093830 1.210924 0.000225 4 6 0 -0.935563 1.874194 0.000057 5 1 0 1.179125 2.228949 -0.001427 6 1 0 -3.061592 1.718716 0.000493 7 1 0 -0.991634 2.980489 0.000157 8 35 0 -2.361696 -0.671205 -0.000097 9 35 0 2.729686 -0.297973 -0.000050 10 1 0 0.259458 -0.762043 0.001822 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5466521 0.4533692 0.4019836 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 125.5754152010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001205 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) = 0.568449301231E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0034 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 0.000734534 0.000991368 0.000002606 2 6 -0.000195623 -0.000547088 0.000009372 3 6 0.000131639 -0.000127156 0.000003996 4 6 0.000438874 0.000406379 -0.000006351 5 1 0.000578427 -0.000180579 0.000001188 6 1 0.000221580 -0.001169308 0.000001110 7 1 0.000844184 0.000955315 -0.000002603 8 35 -0.001697741 -0.001358257 0.000000461 9 35 -0.000828125 0.000761179 -0.000003220 10 1 -0.000227750 0.000268148 -0.000006558 ------------------------------------------------------------------- Cartesian Forces: Max 0.001697741 RMS 0.000626535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002957602 RMS 0.000938405 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.12D-04 DEPred=-8.31D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 7.4186D-01 5.0382D-02 Trust test= 1.35D+00 RLast= 1.68D-02 DXMaxT set to 4.41D-01 ITU= 1 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02153 0.02153 0.02153 0.02153 0.02155 Eigenvalues --- 0.02155 0.02157 0.14125 0.15902 0.16125 Eigenvalues --- 0.16314 0.17939 0.20002 0.21949 0.21993 Eigenvalues --- 0.26790 0.31339 0.33733 0.33996 0.36456 Eigenvalues --- 0.41225 0.46201 0.46830 0.81198 RFO step: Lambda=-3.24210195D-05 EMin= 2.15277868D-02 Quartic linear search produced a step of 0.53023. Iteration 1 RMS(Cart)= 0.00547119 RMS(Int)= 0.00001087 Iteration 2 RMS(Cart)= 0.00001087 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52126 -0.00131 -0.00155 0.00055 -0.00100 2.52027 R2 2.76588 -0.00111 0.00102 -0.00214 -0.00112 2.76476 R3 2.08004 -0.00023 -0.00107 0.00048 -0.00059 2.07945 R4 3.61258 -0.00102 -0.00022 -0.00251 -0.00273 3.60985 R5 2.05131 0.00002 0.00082 -0.00048 0.00034 2.05165 R6 2.52228 -0.00296 -0.00285 0.00041 -0.00244 2.51984 R7 2.06527 -0.00107 -0.00146 -0.00118 -0.00264 2.06263 R8 3.59255 -0.00203 -0.00070 -0.00500 -0.00570 3.58685 R9 2.09328 -0.00094 -0.00135 -0.00111 -0.00246 2.09082 A1 2.21624 -0.00020 -0.00184 0.00267 0.00083 2.21707 A2 2.09978 -0.00049 0.00062 -0.00342 -0.00280 2.09698 A3 1.96717 0.00068 0.00122 0.00075 0.00197 1.96914 A4 2.11858 -0.00090 -0.00118 -0.00235 -0.00353 2.11505 A5 2.22803 0.00009 0.00226 -0.00127 0.00099 2.22902 A6 1.93658 0.00081 -0.00109 0.00362 0.00254 1.93912 A7 2.13832 0.00022 0.00299 -0.00337 -0.00037 2.13794 A8 2.23223 -0.00153 -0.00386 -0.00080 -0.00465 2.22757 A9 1.91264 0.00131 0.00086 0.00416 0.00503 1.91767 A10 2.29444 -0.00121 -0.00394 0.00080 -0.00314 2.29131 A11 1.94853 0.00150 0.00248 0.00285 0.00533 1.95385 A12 2.04022 -0.00029 0.00146 -0.00365 -0.00219 2.03802 D1 3.14154 0.00000 -0.00011 0.00046 0.00035 -3.14130 D2 0.00006 0.00000 0.00001 -0.00023 -0.00023 -0.00016 D3 -0.00011 0.00000 -0.00007 0.00027 0.00020 0.00009 D4 -3.14158 -0.00001 0.00005 -0.00043 -0.00038 3.14123 D5 -0.00112 -0.00001 -0.00012 -0.00013 -0.00025 -0.00137 D6 3.14051 0.00000 -0.00009 -0.00014 -0.00023 3.14028 D7 3.14052 0.00000 -0.00016 0.00005 -0.00011 3.14042 D8 -0.00103 0.00000 -0.00013 0.00004 -0.00009 -0.00113 D9 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D10 -0.00005 0.00000 -0.00004 0.00005 0.00001 -0.00004 D11 -0.00011 0.00000 0.00000 -0.00002 -0.00002 -0.00013 D12 3.14144 0.00000 -0.00003 -0.00001 -0.00004 3.14140 Item Value Threshold Converged? Maximum Force 0.002958 0.000450 NO RMS Force 0.000938 0.000300 NO Maximum Displacement 0.024023 0.001800 NO RMS Displacement 0.005471 0.001200 NO Predicted change in Energy=-3.220515D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.025144 0.162905 0.000454 2 6 0 0.292509 -0.043156 0.000064 3 6 0 -1.246507 2.701379 -0.001719 4 6 0 -1.715170 1.453010 -0.001046 5 1 0 -1.718187 -0.691823 0.001852 6 1 0 -1.902287 3.573915 -0.002847 7 1 0 -2.815127 1.333653 -0.001652 8 35 0 0.568114 3.258013 -0.000715 9 35 0 1.017212 -1.810600 0.001749 10 1 0 1.081365 0.702780 -0.001562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333668 0.000000 3 C 2.548108 3.146593 0.000000 4 C 1.463048 2.503855 1.333442 0.000000 5 H 1.100396 2.112740 3.425830 2.144837 0.000000 6 H 3.521985 4.230879 1.091498 2.129144 4.269712 7 H 2.138854 3.398972 2.081163 1.106414 2.303441 8 Br 3.481116 3.312654 1.898077 2.910571 4.563813 9 Br 2.840060 1.910250 5.048009 4.256415 2.955347 10 H 2.174592 1.085688 3.068125 2.895419 3.127687 6 7 8 9 10 6 H 0.000000 7 H 2.419102 0.000000 8 Br 2.490518 3.892234 0.000000 9 Br 6.125071 4.957133 5.088471 0.000000 10 H 4.140724 3.947234 2.606270 2.514201 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 0.445245 1.400937 -0.000498 2 6 0 0.861641 0.133940 0.000537 3 6 0 -2.095620 1.208953 0.000389 4 6 0 -0.939453 1.873292 0.000108 5 1 0 1.176673 2.223060 -0.001784 6 1 0 -3.062706 1.715027 0.000834 7 1 0 -0.999514 2.978075 0.000311 8 35 0 -2.351531 -0.671793 -0.000120 9 35 0 2.723005 -0.295457 -0.000015 10 1 0 0.253066 -0.765144 0.002142 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5544032 0.4560921 0.4042232 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 125.6857117504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000518 Ang= -0.06 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) = 0.568059664194E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 1.0034 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 -0.000093845 0.000828760 -0.000001641 2 6 0.000391232 -0.000345284 -0.000023818 3 6 0.000468115 0.000831480 0.000006224 4 6 -0.000110322 -0.000919383 0.000000372 5 1 0.000131849 -0.000183223 0.000008180 6 1 -0.000067488 -0.000413487 -0.000001174 7 1 0.000239722 0.000349968 -0.000003351 8 35 -0.000517108 -0.000325209 0.000000805 9 35 -0.000254272 0.000140673 0.000006354 10 1 -0.000187883 0.000035706 0.000008048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919383 RMS 0.000348198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000589743 RMS 0.000230400 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.90D-05 DEPred=-3.22D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-02 DXNew= 7.4186D-01 4.0756D-02 Trust test= 1.21D+00 RLast= 1.36D-02 DXMaxT set to 4.41D-01 ITU= 1 1 1 1 1 0 0 0 Eigenvalues --- 0.02153 0.02153 0.02153 0.02153 0.02155 Eigenvalues --- 0.02155 0.02157 0.12670 0.15390 0.15908 Eigenvalues --- 0.16141 0.17924 0.19698 0.21461 0.21949 Eigenvalues --- 0.23294 0.31478 0.33499 0.33804 0.36462 Eigenvalues --- 0.41834 0.46252 0.47166 0.84159 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-4.15990131D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29636 -0.29636 Iteration 1 RMS(Cart)= 0.00224037 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52027 -0.00002 -0.00030 0.00057 0.00027 2.52054 R2 2.76476 -0.00043 -0.00033 -0.00107 -0.00140 2.76336 R3 2.07945 0.00006 -0.00018 0.00046 0.00028 2.07973 R4 3.60985 -0.00023 -0.00081 -0.00032 -0.00113 3.60872 R5 2.05165 -0.00011 0.00010 -0.00044 -0.00034 2.05131 R6 2.51984 0.00005 -0.00072 0.00129 0.00057 2.52041 R7 2.06263 -0.00029 -0.00078 -0.00019 -0.00097 2.06166 R8 3.58685 -0.00059 -0.00169 -0.00133 -0.00302 3.58383 R9 2.09082 -0.00028 -0.00073 -0.00025 -0.00098 2.08984 A1 2.21707 0.00037 0.00025 0.00153 0.00178 2.21885 A2 2.09698 -0.00041 -0.00083 -0.00178 -0.00261 2.09437 A3 1.96914 0.00004 0.00058 0.00025 0.00083 1.96997 A4 2.11505 -0.00033 -0.00105 -0.00073 -0.00177 2.11327 A5 2.22902 0.00001 0.00029 -0.00107 -0.00078 2.22824 A6 1.93912 0.00032 0.00075 0.00180 0.00255 1.94167 A7 2.13794 -0.00023 -0.00011 -0.00218 -0.00229 2.13565 A8 2.22757 -0.00017 -0.00138 0.00016 -0.00122 2.22635 A9 1.91767 0.00040 0.00149 0.00202 0.00351 1.92118 A10 2.29131 0.00005 -0.00093 0.00066 -0.00026 2.29104 A11 1.95385 0.00031 0.00158 0.00110 0.00268 1.95653 A12 2.03802 -0.00036 -0.00065 -0.00176 -0.00241 2.03561 D1 -3.14130 -0.00001 0.00010 -0.00073 -0.00062 3.14127 D2 -0.00016 0.00000 -0.00007 0.00029 0.00023 0.00006 D3 0.00009 -0.00001 0.00006 -0.00047 -0.00041 -0.00032 D4 3.14123 0.00001 -0.00011 0.00055 0.00043 -3.14153 D5 -0.00137 0.00000 -0.00007 -0.00012 -0.00019 -0.00156 D6 3.14028 0.00000 -0.00007 -0.00009 -0.00016 3.14012 D7 3.14042 -0.00001 -0.00003 -0.00035 -0.00039 3.14003 D8 -0.00113 -0.00001 -0.00003 -0.00033 -0.00035 -0.00148 D9 -3.14158 0.00000 0.00001 -0.00006 -0.00005 3.14156 D10 -0.00004 0.00000 0.00000 -0.00009 -0.00008 -0.00012 D11 -0.00013 0.00000 -0.00001 -0.00005 -0.00005 -0.00019 D12 3.14140 0.00000 -0.00001 -0.00008 -0.00009 3.14132 Item Value Threshold Converged? Maximum Force 0.000590 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.006918 0.001800 NO RMS Displacement 0.002240 0.001200 NO Predicted change in Energy=-5.137756D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.023848 0.164195 0.000270 2 6 0 0.293765 -0.043047 -0.000338 3 6 0 -1.246710 2.701975 -0.001644 4 6 0 -1.714685 1.453028 -0.001101 5 1 0 -1.715502 -0.691849 0.001972 6 1 0 -1.904729 3.572179 -0.002730 7 1 0 -2.814335 1.335680 -0.001689 8 35 0 0.566709 3.257084 -0.000497 9 35 0 1.013552 -1.811854 0.002230 10 1 0 1.082564 0.702686 -0.001892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333811 0.000000 3 C 2.547547 3.147731 0.000000 4 C 1.462309 2.504418 1.333743 0.000000 5 H 1.100545 2.111422 3.426051 2.144879 0.000000 6 H 3.519988 4.231222 1.090983 2.127656 4.268228 7 H 2.139679 3.400173 2.079474 1.105894 2.306149 8 Br 3.477906 3.311398 1.896479 2.908500 4.560983 9 Br 2.838269 1.909654 5.048114 4.254731 2.949940 10 H 2.174154 1.085506 3.069637 2.896137 3.126326 6 7 8 9 10 6 H 0.000000 7 H 2.414397 0.000000 8 Br 2.491444 3.888862 0.000000 9 Br 6.124067 4.955775 5.088595 0.000000 10 H 4.142211 3.947975 2.605966 2.515490 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 0.444387 1.397565 -0.000284 2 6 0 0.861406 0.130621 0.001177 3 6 0 -2.096116 1.208245 0.000248 4 6 0 -0.938986 1.871511 0.000056 5 1 0 1.177685 2.218218 -0.001956 6 1 0 -3.061048 1.717314 0.000529 7 1 0 -1.000514 2.975692 0.000076 8 35 0 -2.351510 -0.670959 -0.000140 9 35 0 2.723141 -0.294491 -0.000107 10 1 0 0.252643 -0.768115 0.002811 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5638808 0.4560735 0.4043309 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 125.7058718032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000009 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) = 0.568000874401E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0034 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 -0.000048329 0.000323351 0.000007402 2 6 0.000129853 -0.000070347 0.000024184 3 6 0.000168986 0.000243945 0.000005249 4 6 -0.000046462 -0.000348481 -0.000011238 5 1 -0.000056213 -0.000084613 0.000000815 6 1 -0.000062832 -0.000043148 0.000000897 7 1 -0.000005082 0.000035568 -0.000005072 8 35 -0.000042381 -0.000012970 0.000000094 9 35 0.000001034 -0.000022068 -0.000008541 10 1 -0.000038574 -0.000021237 -0.000013791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348481 RMS 0.000110039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000198260 RMS 0.000067540 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -5.88D-06 DEPred=-5.14D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 8.31D-03 DXNew= 7.4186D-01 2.4927D-02 Trust test= 1.14D+00 RLast= 8.31D-03 DXMaxT set to 4.41D-01 ITU= 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.02152 0.02153 0.02153 0.02154 0.02155 Eigenvalues --- 0.02155 0.02164 0.10761 0.15227 0.15922 Eigenvalues --- 0.16181 0.17962 0.19631 0.21126 0.21978 Eigenvalues --- 0.23621 0.32049 0.33338 0.33930 0.36471 Eigenvalues --- 0.41423 0.46085 0.46981 0.79632 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.76939077D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31625 -0.40645 0.09020 Iteration 1 RMS(Cart)= 0.00084613 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52054 0.00011 0.00018 0.00007 0.00025 2.52079 R2 2.76336 -0.00012 -0.00034 -0.00021 -0.00055 2.76281 R3 2.07973 0.00010 0.00014 0.00028 0.00042 2.08015 R4 3.60872 0.00002 -0.00011 0.00011 0.00000 3.60873 R5 2.05131 -0.00004 -0.00014 -0.00002 -0.00016 2.05115 R6 2.52041 0.00020 0.00040 -0.00007 0.00033 2.52074 R7 2.06166 0.00000 -0.00007 0.00006 -0.00001 2.06165 R8 3.58383 -0.00004 -0.00044 -0.00014 -0.00058 3.58325 R9 2.08984 0.00000 -0.00009 0.00008 -0.00001 2.08983 A1 2.21885 0.00016 0.00049 0.00022 0.00071 2.21955 A2 2.09437 -0.00009 -0.00057 0.00002 -0.00055 2.09382 A3 1.96997 -0.00007 0.00009 -0.00024 -0.00016 1.96981 A4 2.11327 -0.00001 -0.00024 0.00016 -0.00008 2.11319 A5 2.22824 -0.00001 -0.00034 -0.00002 -0.00035 2.22789 A6 1.94167 0.00002 0.00058 -0.00014 0.00043 1.94210 A7 2.13565 -0.00010 -0.00069 -0.00019 -0.00088 2.13477 A8 2.22635 0.00005 0.00003 -0.00002 0.00002 2.22637 A9 1.92118 0.00005 0.00066 0.00021 0.00087 1.92204 A10 2.29104 0.00009 0.00020 -0.00005 0.00015 2.29120 A11 1.95653 -0.00001 0.00037 0.00004 0.00040 1.95693 A12 2.03561 -0.00008 -0.00056 0.00001 -0.00056 2.03505 D1 3.14127 0.00002 -0.00023 0.00122 0.00100 -3.14092 D2 0.00006 -0.00001 0.00009 -0.00060 -0.00051 -0.00045 D3 -0.00032 0.00001 -0.00015 0.00078 0.00063 0.00031 D4 -3.14153 -0.00001 0.00017 -0.00104 -0.00087 3.14079 D5 -0.00156 -0.00001 -0.00004 -0.00048 -0.00051 -0.00207 D6 3.14012 -0.00001 -0.00003 -0.00043 -0.00046 3.13966 D7 3.14003 0.00000 -0.00011 -0.00006 -0.00017 3.13986 D8 -0.00148 0.00000 -0.00010 -0.00002 -0.00012 -0.00160 D9 3.14156 0.00000 -0.00002 0.00009 0.00008 -3.14155 D10 -0.00012 0.00000 -0.00003 0.00005 0.00002 -0.00010 D11 -0.00019 0.00000 -0.00001 0.00003 0.00002 -0.00017 D12 3.14132 0.00000 -0.00002 -0.00001 -0.00003 3.14128 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.001895 0.001800 NO RMS Displacement 0.000846 0.001200 YES Predicted change in Energy=-3.087242D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.023462 0.164597 0.000699 2 6 0 0.294164 -0.043403 0.000066 3 6 0 -1.246686 2.702324 -0.001707 4 6 0 -1.714349 1.453071 -0.001134 5 1 0 -1.715265 -0.691613 0.002460 6 1 0 -1.905732 3.571747 -0.003107 7 1 0 -2.814027 1.336007 -0.002057 8 35 0 0.566263 3.257918 -0.000008 9 35 0 1.012819 -1.812675 0.001662 10 1 0 1.083055 0.702105 -0.002294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333943 0.000000 3 C 2.547527 3.148530 0.000000 4 C 1.462017 2.504709 1.333919 0.000000 5 H 1.100767 2.111394 3.426133 2.144687 0.000000 6 H 3.519529 4.231886 1.090981 2.127303 4.267616 7 H 2.139704 3.400534 2.079273 1.105891 2.306196 8 Br 3.477912 3.312516 1.896174 2.908379 4.561159 9 Br 2.838317 1.909656 5.048820 4.254709 2.949444 10 H 2.174014 1.085420 3.070597 2.896450 3.126190 6 7 8 9 10 6 H 0.000000 7 H 2.413200 0.000000 8 Br 2.491838 3.888459 0.000000 9 Br 6.124537 4.955699 5.090219 0.000000 10 H 4.143391 3.948300 2.607539 2.515764 0.000000 Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444337 1.396714 -0.000833 2 6 0 0.861925 0.129819 0.000627 3 6 0 -2.096199 1.208125 0.000644 4 6 0 -0.938623 1.870966 0.000195 5 1 0 1.177892 2.217435 -0.002724 6 1 0 -3.060452 1.718472 0.001389 7 1 0 -1.000277 2.975137 0.000519 8 35 0 -2.352418 -0.670658 -0.000181 9 35 0 2.723873 -0.294368 0.000004 10 1 0 0.253268 -0.768884 0.003208 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5663314 0.4558040 0.4041506 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 125.7020037917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_Opt_Freq_Minimise_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000033 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) = 0.567997800536E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 1.0034 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 0.000069793 0.000032225 -0.000001848 2 6 -0.000055724 -0.000002236 -0.000061273 3 6 0.000021212 0.000026239 0.000008012 4 6 -0.000022000 -0.000039222 0.000007737 5 1 -0.000014010 -0.000020773 0.000015369 6 1 -0.000013756 0.000009377 -0.000002223 7 1 -0.000010531 -0.000006955 -0.000006797 8 35 0.000016890 0.000003644 0.000001655 9 35 0.000003667 0.000007704 0.000016158 10 1 0.000004459 -0.000010003 0.000023211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069793 RMS 0.000024972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046298 RMS 0.000016498 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -3.07D-07 DEPred=-3.09D-07 R= 9.96D-01 Trust test= 9.96D-01 RLast= 2.67D-03 DXMaxT set to 4.41D-01 ITU= 0 1 1 1 1 1 1 0 0 0 Eigenvalues --- 0.02068 0.02153 0.02153 0.02153 0.02155 Eigenvalues --- 0.02155 0.02535 0.10325 0.14990 0.15912 Eigenvalues --- 0.16131 0.18012 0.19459 0.20680 0.21902 Eigenvalues --- 0.24010 0.31247 0.33000 0.33842 0.36393 Eigenvalues --- 0.40707 0.45621 0.47537 0.79176 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.59483179D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.60675 0.55735 -0.21508 0.05098 Iteration 1 RMS(Cart)= 0.00028247 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52079 -0.00005 0.00000 -0.00004 -0.00005 2.52074 R2 2.76281 0.00000 0.00004 -0.00009 -0.00004 2.76277 R3 2.08015 0.00002 -0.00009 0.00016 0.00007 2.08022 R4 3.60873 -0.00001 -0.00005 0.00002 -0.00003 3.60870 R5 2.05115 0.00000 -0.00001 -0.00001 -0.00002 2.05113 R6 2.52074 0.00005 0.00009 -0.00002 0.00007 2.52081 R7 2.06165 0.00002 -0.00002 0.00005 0.00003 2.06168 R8 3.58325 0.00002 0.00002 -0.00002 0.00000 3.58325 R9 2.08983 0.00001 -0.00003 0.00005 0.00002 2.08985 A1 2.21955 0.00002 -0.00003 0.00012 0.00009 2.21965 A2 2.09382 -0.00001 -0.00007 0.00000 -0.00007 2.09375 A3 1.96981 -0.00001 0.00010 -0.00012 -0.00002 1.96979 A4 2.11319 0.00001 -0.00008 0.00010 0.00002 2.11321 A5 2.22789 0.00001 -0.00004 0.00005 0.00001 2.22790 A6 1.94210 -0.00001 0.00012 -0.00014 -0.00002 1.94208 A7 2.13477 -0.00001 -0.00001 -0.00007 -0.00008 2.13469 A8 2.22637 0.00000 0.00003 -0.00004 -0.00001 2.22637 A9 1.92204 0.00001 -0.00002 0.00010 0.00008 1.92212 A10 2.29120 -0.00001 0.00006 -0.00007 -0.00002 2.29118 A11 1.95693 0.00000 0.00001 0.00001 0.00002 1.95696 A12 2.03505 0.00001 -0.00006 0.00006 0.00000 2.03505 D1 -3.14092 -0.00003 -0.00051 -0.00023 -0.00074 3.14152 D2 -0.00045 0.00001 0.00025 0.00010 0.00035 -0.00010 D3 0.00031 -0.00002 -0.00033 -0.00018 -0.00051 -0.00020 D4 3.14079 0.00002 0.00043 0.00015 0.00058 3.14137 D5 -0.00207 0.00000 0.00018 -0.00033 -0.00015 -0.00222 D6 3.13966 0.00000 0.00017 -0.00032 -0.00015 3.13950 D7 3.13986 -0.00001 0.00001 -0.00038 -0.00037 3.13949 D8 -0.00160 -0.00001 -0.00001 -0.00037 -0.00037 -0.00197 D9 -3.14155 0.00000 -0.00004 -0.00001 -0.00005 3.14159 D10 -0.00010 0.00000 -0.00002 -0.00002 -0.00005 -0.00014 D11 -0.00017 0.00000 -0.00001 -0.00005 -0.00007 -0.00024 D12 3.14128 0.00000 0.00000 -0.00006 -0.00006 3.14122 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001019 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-5.006504D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3339 -DE/DX = 0.0 ! ! R2 R(1,4) 1.462 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1008 -DE/DX = 0.0 ! ! R4 R(2,9) 1.9097 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0854 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3339 -DE/DX = 0.0 ! ! R7 R(3,6) 1.091 -DE/DX = 0.0 ! ! R8 R(3,8) 1.8962 -DE/DX = 0.0 ! ! R9 R(4,7) 1.1059 -DE/DX = 0.0 ! ! A1 A(2,1,4) 127.171 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.9669 -DE/DX = 0.0 ! ! A3 A(4,1,5) 112.862 -DE/DX = 0.0 ! ! A4 A(1,2,9) 121.0769 -DE/DX = 0.0 ! ! A5 A(1,2,10) 127.6488 -DE/DX = 0.0 ! ! A6 A(9,2,10) 111.2743 -DE/DX = 0.0 ! ! A7 A(4,3,6) 122.3133 -DE/DX = 0.0 ! ! A8 A(4,3,8) 127.5617 -DE/DX = 0.0 ! ! A9 A(6,3,8) 110.125 -DE/DX = 0.0 ! ! A10 A(1,4,3) 131.2759 -DE/DX = 0.0 ! ! A11 A(1,4,7) 112.1241 -DE/DX = 0.0 ! ! A12 A(3,4,7) 116.6 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) 180.0385 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -0.0256 -DE/DX = 0.0 ! ! D3 D(5,1,2,9) 0.0179 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) 179.9537 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.1189 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) 179.889 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 179.9005 -DE/DX = 0.0 ! ! D8 D(5,1,4,7) -0.0916 -DE/DX = 0.0 ! ! D9 D(6,3,4,1) 180.0025 -DE/DX = 0.0 ! ! D10 D(6,3,4,7) -0.0056 -DE/DX = 0.0 ! ! D11 D(8,3,4,1) -0.0097 -DE/DX = 0.0 ! ! D12 D(8,3,4,7) 179.9821 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.023462 0.164597 0.000699 2 6 0 0.294164 -0.043403 0.000066 3 6 0 -1.246686 2.702324 -0.001707 4 6 0 -1.714349 1.453071 -0.001134 5 1 0 -1.715265 -0.691613 0.002460 6 1 0 -1.905732 3.571747 -0.003107 7 1 0 -2.814027 1.336007 -0.002057 8 35 0 0.566263 3.257918 -0.000008 9 35 0 1.012819 -1.812675 0.001662 10 1 0 1.083055 0.702105 -0.002294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333943 0.000000 3 C 2.547527 3.148530 0.000000 4 C 1.462017 2.504709 1.333919 0.000000 5 H 1.100767 2.111394 3.426133 2.144687 0.000000 6 H 3.519529 4.231886 1.090981 2.127303 4.267616 7 H 2.139704 3.400534 2.079273 1.105891 2.306196 8 Br 3.477912 3.312516 1.896174 2.908379 4.561159 9 Br 2.838317 1.909656 5.048820 4.254709 2.949444 10 H 2.174014 1.085420 3.070597 2.896450 3.126190 6 7 8 9 10 6 H 0.000000 7 H 2.413200 0.000000 8 Br 2.491838 3.888459 0.000000 9 Br 6.124537 4.955699 5.090219 0.000000 10 H 4.143391 3.948300 2.607539 2.515764 0.000000 Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444337 1.396714 -0.000833 2 6 0 0.861925 0.129819 0.000627 3 6 0 -2.096199 1.208125 0.000644 4 6 0 -0.938623 1.870966 0.000195 5 1 0 1.177892 2.217435 -0.002724 6 1 0 -3.060452 1.718472 0.001389 7 1 0 -1.000277 2.975137 0.000519 8 35 0 -2.352418 -0.670658 -0.000181 9 35 0 2.723873 -0.294368 0.000004 10 1 0 0.253268 -0.768884 0.003208 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5663314 0.4558040 0.4041506 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.06693 -1.00487 -0.98011 -0.95176 -0.81987 Alpha occ. eigenvalues -- -0.70974 -0.63679 -0.58367 -0.53894 -0.49519 Alpha occ. eigenvalues -- -0.47848 -0.45968 -0.45023 -0.40542 -0.39958 Alpha occ. eigenvalues -- -0.39333 -0.35498 Alpha virt. eigenvalues -- -0.02391 -0.00957 -0.00290 0.04175 0.13820 Alpha virt. eigenvalues -- 0.16040 0.17588 0.18446 0.18782 0.19461 Alpha virt. eigenvalues -- 0.20991 4.15196 4.15390 4.15592 4.15773 Alpha virt. eigenvalues -- 4.16533 4.16978 4.17128 4.17150 4.17151 Alpha virt. eigenvalues -- 4.18237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.145451 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.104317 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.144122 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.119457 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.832759 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821726 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 Br 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 Br 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.837635 0.000000 0.000000 0.000000 8 Br 0.000000 7.084001 0.000000 0.000000 9 Br 0.000000 0.000000 7.103075 0.000000 10 H 0.000000 0.000000 0.000000 0.807457 Mulliken charges: 1 1 C -0.145451 2 C -0.104317 3 C -0.144122 4 C -0.119457 5 H 0.167241 6 H 0.178274 7 H 0.162365 8 Br -0.084001 9 Br -0.103075 10 H 0.192543 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021790 2 C 0.088226 3 C 0.034152 4 C 0.042907 8 Br -0.084001 9 Br -0.103075 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0435 Y= 2.2323 Z= 0.0016 Tot= 2.4641 N-N= 1.257020037917D+02 E-N=-2.130428896913D+02 KE=-1.678837541844D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C4H4Br2|KK3015|23-Feb-201 8|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,-1.0234624753,0.164596598,0.0006988902|C,0 .2941644749,-0.0434033169,0.0000663852|C,-1.246686345,2.7023235438,-0. 0017068926|C,-1.7143494928,1.4530710074,-0.0011341667|H,-1.7152646098, -0.6916129308,0.0024595805|H,-1.9057316392,3.571746548,-0.0031070284|H ,-2.8140268928,1.3360071118,-0.0020574658|Br,0.5662634664,3.2579183641 ,-0.0000082615|Br,1.0128185566,-1.8126745788,0.0016619728|H,1.08305454 71,0.7021051934,-0.0022937937||Version=EM64W-G09RevD.01|State=1-A|HF=0 .0567998|RMSD=5.890e-009|RMSF=2.497e-005|Dipole=-0.9329157,0.263652,-0 .0012694|PG=C01 [X(C4H4Br2)]||@ IF I HAVE SEEN FARTHER, IT IS BY STANDING ON THE SHOULDERS OF GIANTS. -- SIR ISAAC NEWTON Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 12:52:18 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_Opt_Freq_Minimise_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0234624753,0.164596598,0.0006988902 C,0,0.2941644749,-0.0434033169,0.0000663852 C,0,-1.246686345,2.7023235438,-0.0017068926 C,0,-1.7143494928,1.4530710074,-0.0011341667 H,0,-1.7152646098,-0.6916129308,0.0024595805 H,0,-1.9057316392,3.571746548,-0.0031070284 H,0,-2.8140268928,1.3360071118,-0.0020574658 Br,0,0.5662634664,3.2579183641,-0.0000082615 Br,0,1.0128185566,-1.8126745788,0.0016619728 H,0,1.0830545471,0.7021051934,-0.0022937937 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3339 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.462 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1008 calculate D2E/DX2 analytically ! ! R4 R(2,9) 1.9097 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0854 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3339 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.091 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.8962 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.1059 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 127.171 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.9669 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 112.862 calculate D2E/DX2 analytically ! ! A4 A(1,2,9) 121.0769 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 127.6488 calculate D2E/DX2 analytically ! ! A6 A(9,2,10) 111.2743 calculate D2E/DX2 analytically ! ! A7 A(4,3,6) 122.3133 calculate D2E/DX2 analytically ! ! A8 A(4,3,8) 127.5617 calculate D2E/DX2 analytically ! ! A9 A(6,3,8) 110.125 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 131.2759 calculate D2E/DX2 analytically ! ! A11 A(1,4,7) 112.1241 calculate D2E/DX2 analytically ! ! A12 A(3,4,7) 116.6 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -179.9615 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -0.0256 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,9) 0.0179 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,10) 179.9537 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.1189 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) 179.889 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 179.9005 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,7) -0.0916 calculate D2E/DX2 analytically ! ! D9 D(6,3,4,1) -179.9975 calculate D2E/DX2 analytically ! ! D10 D(6,3,4,7) -0.0056 calculate D2E/DX2 analytically ! ! D11 D(8,3,4,1) -0.0097 calculate D2E/DX2 analytically ! ! D12 D(8,3,4,7) 179.9821 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.023462 0.164597 0.000699 2 6 0 0.294164 -0.043403 0.000066 3 6 0 -1.246686 2.702324 -0.001707 4 6 0 -1.714349 1.453071 -0.001134 5 1 0 -1.715265 -0.691613 0.002460 6 1 0 -1.905732 3.571747 -0.003107 7 1 0 -2.814027 1.336007 -0.002057 8 35 0 0.566263 3.257918 -0.000008 9 35 0 1.012819 -1.812675 0.001662 10 1 0 1.083055 0.702105 -0.002294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333943 0.000000 3 C 2.547527 3.148530 0.000000 4 C 1.462017 2.504709 1.333919 0.000000 5 H 1.100767 2.111394 3.426133 2.144687 0.000000 6 H 3.519529 4.231886 1.090981 2.127303 4.267616 7 H 2.139704 3.400534 2.079273 1.105891 2.306196 8 Br 3.477912 3.312516 1.896174 2.908379 4.561159 9 Br 2.838317 1.909656 5.048820 4.254709 2.949444 10 H 2.174014 1.085420 3.070597 2.896450 3.126190 6 7 8 9 10 6 H 0.000000 7 H 2.413200 0.000000 8 Br 2.491838 3.888459 0.000000 9 Br 6.124537 4.955699 5.090219 0.000000 10 H 4.143391 3.948300 2.607539 2.515764 0.000000 Stoichiometry C4H4Br2 Framework group C1[X(C4H4Br2)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444337 1.396714 -0.000833 2 6 0 0.861925 0.129819 0.000627 3 6 0 -2.096199 1.208125 0.000644 4 6 0 -0.938623 1.870966 0.000195 5 1 0 1.177892 2.217435 -0.002724 6 1 0 -3.060452 1.718472 0.001389 7 1 0 -1.000277 2.975137 0.000519 8 35 0 -2.352418 -0.670658 -0.000181 9 35 0 2.723873 -0.294368 0.000004 10 1 0 0.253268 -0.768884 0.003208 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5663314 0.4558040 0.4041506 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 125.7020037917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 38 RedAO= F EigKep= 0.00D+00 NBF= 38 NBsUse= 38 1.00D-04 EigRej= 0.00D+00 NBFU= 38 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Extension\Cyclobutene_Br_Opt_Freq_Minimise_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) = 0.567997800538E-01 A.U. after 2 cycles NFock= 1 Conv=0.78D-09 -V/T= 1.0034 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1870863. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.11D-01 Max=4.14D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.95D-02 Max=3.44D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=1.45D-02 Max=9.08D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=4.02D-03 Max=2.62D-02 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=8.20D-04 Max=4.03D-03 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=1.38D-04 Max=6.42D-04 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=2.29D-05 Max=1.03D-04 NDo= 33 LinEq1: Iter= 7 NonCon= 29 RMS=3.54D-06 Max=2.04D-05 NDo= 33 LinEq1: Iter= 8 NonCon= 16 RMS=5.57D-07 Max=3.40D-06 NDo= 33 LinEq1: Iter= 9 NonCon= 2 RMS=1.17D-07 Max=7.46D-07 NDo= 33 LinEq1: Iter= 10 NonCon= 2 RMS=2.64D-08 Max=1.30D-07 NDo= 33 LinEq1: Iter= 11 NonCon= 0 RMS=4.34D-09 Max=2.11D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 62.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.06693 -1.00487 -0.98011 -0.95176 -0.81987 Alpha occ. eigenvalues -- -0.70974 -0.63679 -0.58367 -0.53894 -0.49519 Alpha occ. eigenvalues -- -0.47848 -0.45968 -0.45023 -0.40542 -0.39958 Alpha occ. eigenvalues -- -0.39333 -0.35498 Alpha virt. eigenvalues -- -0.02391 -0.00957 -0.00290 0.04175 0.13820 Alpha virt. eigenvalues -- 0.16040 0.17588 0.18446 0.18782 0.19461 Alpha virt. eigenvalues -- 0.20991 4.15196 4.15390 4.15592 4.15773 Alpha virt. eigenvalues -- 4.16533 4.16978 4.17128 4.17150 4.17151 Alpha virt. eigenvalues -- 4.18237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.145451 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.104317 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.144122 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.119457 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.832759 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821726 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 Br 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 Br 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.837635 0.000000 0.000000 0.000000 8 Br 0.000000 7.084001 0.000000 0.000000 9 Br 0.000000 0.000000 7.103075 0.000000 10 H 0.000000 0.000000 0.000000 0.807457 Mulliken charges: 1 1 C -0.145451 2 C -0.104317 3 C -0.144122 4 C -0.119457 5 H 0.167241 6 H 0.178274 7 H 0.162365 8 Br -0.084001 9 Br -0.103075 10 H 0.192543 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021790 2 C 0.088226 3 C 0.034152 4 C 0.042907 8 Br -0.084001 9 Br -0.103075 APT charges: 1 1 C -0.245536 2 C 0.221478 3 C 0.054737 4 C -0.157561 5 H 0.186993 6 H 0.206946 7 H 0.177994 8 Br -0.283859 9 Br -0.323563 10 H 0.162365 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.058544 2 C 0.383843 3 C 0.261682 4 C 0.020433 8 Br -0.283859 9 Br -0.323563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0435 Y= 2.2323 Z= 0.0016 Tot= 2.4641 N-N= 1.257020037917D+02 E-N=-2.130428896878D+02 KE=-1.678837541841D+01 Exact polarizability: 102.995 -7.418 71.208 -0.006 -0.014 12.522 Approx polarizability: 65.153 -3.021 59.645 -0.009 -0.013 10.339 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -106.7806 -1.6314 -1.0943 -0.0221 0.0015 0.0792 Low frequencies --- 0.6555 83.9637 142.4546 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.9207588 4.6017381 8.5120763 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -106.7806 83.9637 142.4546 Red. masses -- 1.9022 30.4972 4.0882 Frc consts -- 0.0128 0.1267 0.0489 IR Inten -- 1.0130 0.1096 0.2672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 -0.13 0.26 0.00 0.00 0.00 0.29 2 6 0.00 0.00 0.23 -0.24 0.23 0.00 0.00 0.00 0.30 3 6 0.00 0.00 0.07 -0.04 0.06 0.00 0.00 0.00 -0.29 4 6 0.00 0.00 0.03 -0.14 0.24 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.61 -0.10 0.22 0.00 0.00 0.00 0.35 6 1 0.00 0.00 0.17 -0.14 -0.15 0.00 0.00 0.00 -0.68 7 1 0.00 0.00 0.11 -0.23 0.23 0.00 0.00 0.00 -0.15 8 35 0.00 0.00 -0.02 0.45 -0.01 0.00 0.00 0.00 0.02 9 35 0.00 0.00 -0.01 -0.35 -0.12 0.00 0.00 0.00 -0.06 10 1 0.00 0.00 0.72 -0.32 0.28 0.00 0.00 0.00 0.37 4 5 6 A A A Frequencies -- 209.9837 300.5753 365.8717 Red. masses -- 6.9016 8.0011 2.4793 Frc consts -- 0.1793 0.4259 0.1955 IR Inten -- 0.2399 2.5604 0.1914 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.42 0.00 0.30 -0.04 0.00 0.00 0.00 0.10 2 6 0.15 0.42 0.00 -0.03 -0.14 0.00 0.00 0.00 0.11 3 6 0.12 -0.07 0.00 0.40 -0.06 0.00 0.00 0.00 0.22 4 6 0.02 0.10 0.00 0.37 -0.01 0.00 0.00 0.00 -0.25 5 1 0.04 0.48 0.00 0.43 -0.16 0.00 0.00 0.00 0.37 6 1 0.09 -0.10 0.00 0.43 0.01 0.00 0.00 0.00 0.42 7 1 -0.20 0.10 0.00 0.34 -0.01 0.00 0.00 0.00 -0.75 8 35 -0.08 -0.08 0.00 -0.03 -0.05 0.00 0.00 0.00 -0.02 9 35 0.01 -0.07 0.00 -0.14 0.09 0.00 0.00 0.00 -0.01 10 1 -0.01 0.51 0.00 -0.17 -0.05 0.00 0.00 0.00 -0.03 7 8 9 A A A Frequencies -- 556.4707 663.9227 750.2748 Red. masses -- 8.2945 6.5200 1.2781 Frc consts -- 1.5133 1.6933 0.4239 IR Inten -- 19.2197 65.9908 48.7773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.00 0.14 -0.06 0.00 0.00 0.00 0.04 2 6 -0.30 -0.09 0.00 0.34 0.02 0.00 0.00 0.00 -0.09 3 6 0.12 0.35 0.00 -0.27 0.47 0.00 0.00 0.00 0.09 4 6 0.03 0.54 0.00 0.08 -0.09 0.00 0.00 0.00 0.08 5 1 0.14 -0.24 0.00 0.03 0.05 0.00 0.00 0.00 -0.33 6 1 0.00 0.08 0.00 -0.18 0.50 0.00 0.00 0.00 -0.65 7 1 0.20 0.52 0.00 0.46 -0.04 0.00 0.00 0.00 -0.62 8 35 -0.02 -0.11 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 9 35 0.07 -0.01 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 10 1 -0.15 -0.16 0.00 0.20 0.07 0.00 0.00 0.00 0.25 10 11 12 A A A Frequencies -- 781.7861 858.0952 927.4871 Red. masses -- 5.4748 1.5772 1.2496 Frc consts -- 1.9715 0.6842 0.6334 IR Inten -- 34.8945 54.9656 21.5565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 -0.19 0.00 0.00 0.00 0.13 0.00 0.00 0.04 2 6 0.43 0.01 0.00 0.00 0.00 -0.16 0.00 0.00 0.04 3 6 0.18 -0.11 0.00 0.00 0.00 -0.07 0.00 0.00 -0.10 4 6 -0.06 0.26 0.00 0.00 0.00 -0.04 0.00 0.00 0.09 5 1 -0.28 -0.09 0.00 0.00 0.00 -0.14 0.00 0.00 -0.49 6 1 0.06 -0.29 0.00 0.00 0.00 0.55 0.00 0.00 0.51 7 1 -0.04 0.22 0.00 0.00 0.00 0.03 0.00 0.00 -0.52 8 35 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 35 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.60 -0.15 0.00 0.00 0.00 0.79 0.00 0.00 -0.46 13 14 15 A A A Frequencies -- 968.3482 1089.0989 1176.9416 Red. masses -- 1.4814 2.1844 1.0851 Frc consts -- 0.8184 1.5265 0.8856 IR Inten -- 24.8554 1.7437 4.7406 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.15 0.22 0.01 0.00 -0.04 -0.05 0.00 2 6 0.00 0.00 0.00 0.06 -0.11 0.00 0.05 -0.02 0.00 3 6 0.00 0.00 -0.06 -0.10 -0.04 0.00 0.02 0.00 0.00 4 6 0.00 0.00 0.14 -0.11 0.13 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.75 0.35 -0.14 0.00 -0.20 0.09 0.00 6 1 0.00 0.00 0.20 -0.44 -0.69 0.00 -0.03 -0.10 0.00 7 1 0.00 0.00 -0.51 -0.23 0.09 0.00 0.18 0.01 0.00 8 35 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 0.00 0.00 0.32 -0.14 0.03 0.00 -0.79 0.52 0.00 16 17 18 A A A Frequencies -- 1211.6342 1285.8572 1316.3339 Red. masses -- 1.1771 1.2513 1.2786 Frc consts -- 1.0181 1.2190 1.3053 IR Inten -- 0.8898 15.2607 10.4762 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.01 0.01 0.00 -0.11 0.00 0.00 2 6 0.04 -0.05 0.00 0.00 0.03 0.00 0.02 0.07 0.00 3 6 -0.03 -0.04 0.00 -0.05 -0.10 0.00 0.01 0.04 0.00 4 6 -0.05 0.06 0.00 -0.07 0.04 0.00 0.06 -0.05 0.00 5 1 0.12 -0.09 0.00 0.36 -0.30 0.00 0.64 -0.63 0.00 6 1 0.34 0.71 0.00 0.13 0.28 0.00 -0.08 -0.17 0.00 7 1 -0.55 0.02 0.00 0.81 0.06 0.00 -0.30 -0.05 0.00 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.19 0.10 0.00 0.01 0.04 0.00 -0.11 0.15 0.00 19 20 21 A A A Frequencies -- 1762.8475 1784.5417 2703.5591 Red. masses -- 8.6191 9.8216 1.0661 Frc consts -- 15.7813 18.4283 4.5912 IR Inten -- 32.4004 32.3256 76.8785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.53 0.00 -0.20 0.22 0.00 0.02 0.02 0.00 2 6 0.18 -0.47 0.00 0.07 -0.19 0.00 -0.02 -0.03 0.00 3 6 0.19 0.12 0.00 -0.44 -0.27 0.00 -0.02 0.00 0.00 4 6 -0.19 -0.15 0.00 0.61 0.20 0.00 0.00 -0.05 0.00 5 1 0.28 0.04 0.00 -0.10 0.25 0.00 -0.26 -0.29 0.00 6 1 0.12 -0.05 0.00 -0.28 0.02 0.00 0.27 -0.13 0.00 7 1 0.30 -0.02 0.00 0.04 0.17 0.00 -0.03 0.74 0.00 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.17 -0.30 0.00 -0.07 -0.11 0.00 0.25 0.38 0.00 22 23 24 A A A Frequencies -- 2706.1935 2721.0011 2731.8907 Red. masses -- 1.0756 1.0754 1.0763 Frc consts -- 4.6409 4.6913 4.7325 IR Inten -- 39.8291 151.9864 239.8179 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.01 -0.01 0.00 -0.04 -0.05 0.00 2 6 0.03 0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.00 3 6 -0.03 0.01 0.00 -0.06 0.03 0.00 0.02 -0.01 0.00 4 6 0.00 -0.03 0.00 -0.01 0.03 0.00 -0.01 -0.03 0.00 5 1 0.15 0.16 0.00 0.15 0.18 0.00 0.57 0.65 0.00 6 1 0.40 -0.20 0.00 0.73 -0.36 0.00 -0.18 0.09 0.00 7 1 -0.02 0.41 0.00 0.02 -0.41 0.00 -0.02 0.34 0.00 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.42 -0.63 0.00 0.18 0.27 0.00 0.16 0.26 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 35 and mass 78.91834 Atom 9 has atomic number 35 and mass 78.91834 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 209.86797 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 506.049783959.467564465.51704 X 0.99991 -0.01355 -0.00001 Y 0.01355 0.99991 -0.00004 Z 0.00001 0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17116 0.02188 0.01940 Rotational constants (GHZ): 3.56633 0.45580 0.40415 1 imaginary frequencies ignored. Zero-point vibrational energy 162088.8 (Joules/Mol) 38.74016 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 120.80 204.96 302.12 432.46 526.41 (Kelvin) 800.64 955.24 1079.48 1124.81 1234.61 1334.45 1393.24 1566.97 1693.35 1743.27 1850.06 1893.91 2536.34 2567.55 3889.81 3893.60 3914.91 3930.58 Zero-point correction= 0.061736 (Hartree/Particle) Thermal correction to Energy= 0.068031 Thermal correction to Enthalpy= 0.068975 Thermal correction to Gibbs Free Energy= 0.028311 Sum of electronic and zero-point Energies= 0.118536 Sum of electronic and thermal Energies= 0.124831 Sum of electronic and thermal Enthalpies= 0.125775 Sum of electronic and thermal Free Energies= 0.085110 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.690 20.814 85.586 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.928 Rotational 0.889 2.981 30.571 Vibrational 40.913 14.852 13.087 Vibration 1 0.601 1.960 3.796 Vibration 2 0.616 1.911 2.771 Vibration 3 0.642 1.826 2.044 Vibration 4 0.693 1.673 1.414 Vibration 5 0.739 1.542 1.097 Vibration 6 0.912 1.126 0.531 Q Log10(Q) Ln(Q) Total Bot 0.950723D-13 -13.021946 -29.984138 Total V=0 0.237002D+16 15.374751 35.401674 Vib (Bot) 0.742989D-27 -27.129018 -62.466871 Vib (Bot) 1 0.245123D+01 0.389383 0.896588 Vib (Bot) 2 0.142642D+01 0.154247 0.355168 Vib (Bot) 3 0.945871D+00 -0.024168 -0.055649 Vib (Bot) 4 0.632504D+00 -0.198936 -0.458068 Vib (Bot) 5 0.499001D+00 -0.301899 -0.695148 Vib (Bot) 6 0.280260D+00 -0.552440 -1.272039 Vib (V=0) 0.185217D+02 1.267680 2.918940 Vib (V=0) 1 0.300170D+01 0.477368 1.099179 Vib (V=0) 2 0.201151D+01 0.303523 0.698888 Vib (V=0) 3 0.156989D+01 0.195870 0.451008 Vib (V=0) 4 0.130626D+01 0.116031 0.267171 Vib (V=0) 5 0.120640D+01 0.081491 0.187641 Vib (V=0) 6 0.107319D+01 0.030676 0.070634 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.119502D+09 8.077374 18.598842 Rotational 0.107077D+07 6.029697 13.883891 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069794 0.000032225 -0.000001847 2 6 -0.000055725 -0.000002235 -0.000061274 3 6 0.000021212 0.000026238 0.000008012 4 6 -0.000022000 -0.000039222 0.000007736 5 1 -0.000014010 -0.000020773 0.000015369 6 1 -0.000013756 0.000009377 -0.000002222 7 1 -0.000010531 -0.000006955 -0.000006798 8 35 0.000016890 0.000003645 0.000001654 9 35 0.000003668 0.000007703 0.000016159 10 1 0.000004459 -0.000010004 0.000023211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069794 RMS 0.000024972 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046298 RMS 0.000016498 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00397 0.01426 0.01626 0.02409 0.02605 Eigenvalues --- 0.04545 0.04633 0.08215 0.09072 0.11457 Eigenvalues --- 0.11723 0.12024 0.12638 0.13646 0.22667 Eigenvalues --- 0.23969 0.25345 0.26590 0.26896 0.27254 Eigenvalues --- 0.38336 0.47341 0.76563 0.79621 Eigenvalue 1 is -3.97D-03 should be greater than 0.000000 Eigenvector: D5 D6 D7 D8 D12 1 0.52832 0.49636 0.49295 0.46098 0.08691 D4 D11 D2 D10 D3 1 0.07255 0.05380 0.03493 0.03332 0.03026 Angle between quadratic step and forces= 70.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00120194 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52079 -0.00005 0.00000 -0.00008 -0.00008 2.52071 R2 2.76281 0.00000 0.00000 -0.00002 -0.00002 2.76280 R3 2.08015 0.00002 0.00000 0.00013 0.00013 2.08027 R4 3.60873 -0.00001 0.00000 0.00000 0.00000 3.60873 R5 2.05115 0.00000 0.00000 0.00000 0.00000 2.05114 R6 2.52074 0.00005 0.00000 0.00006 0.00006 2.52080 R7 2.06165 0.00002 0.00000 0.00005 0.00005 2.06170 R8 3.58325 0.00002 0.00000 0.00005 0.00005 3.58330 R9 2.08983 0.00001 0.00000 0.00002 0.00002 2.08985 A1 2.21955 0.00002 0.00000 0.00014 0.00014 2.21970 A2 2.09382 -0.00001 0.00000 -0.00009 -0.00009 2.09373 A3 1.96981 -0.00001 0.00000 -0.00006 -0.00006 1.96976 A4 2.11319 0.00001 0.00000 0.00007 0.00007 2.11326 A5 2.22789 0.00001 0.00000 0.00008 0.00008 2.22797 A6 1.94210 -0.00001 0.00000 -0.00015 -0.00015 1.94195 A7 2.13477 -0.00001 0.00000 -0.00004 -0.00004 2.13473 A8 2.22637 0.00000 0.00000 -0.00003 -0.00003 2.22634 A9 1.92204 0.00001 0.00000 0.00007 0.00007 1.92211 A10 2.29120 -0.00001 0.00000 -0.00009 -0.00009 2.29111 A11 1.95693 0.00000 0.00000 0.00001 0.00001 1.95694 A12 2.03505 0.00001 0.00000 0.00008 0.00008 2.03513 D1 -3.14092 -0.00003 0.00000 -0.00062 -0.00062 -3.14154 D2 -0.00045 0.00001 0.00000 0.00018 0.00018 -0.00026 D3 0.00031 -0.00002 0.00000 -0.00054 -0.00054 -0.00023 D4 3.14079 0.00002 0.00000 0.00026 0.00026 3.14105 D5 -0.00207 0.00000 0.00000 -0.00190 -0.00190 -0.00397 D6 3.13966 0.00000 0.00000 -0.00180 -0.00180 3.13786 D7 3.13986 -0.00001 0.00000 -0.00197 -0.00197 3.13789 D8 -0.00160 -0.00001 0.00000 -0.00187 -0.00187 -0.00347 D9 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14159 D10 -0.00010 0.00000 0.00000 -0.00015 -0.00015 -0.00025 D11 -0.00017 0.00000 0.00000 -0.00024 -0.00024 -0.00040 D12 3.14128 0.00000 0.00000 -0.00034 -0.00034 3.14094 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004038 0.001800 NO RMS Displacement 0.001202 0.001200 NO Predicted change in Energy=-1.183489D-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,-1.0234624753,0.164596598,0.0006988902|C,0.29 41644749,-0.0434033169,0.0000663852|C,-1.246686345,2.7023235438,-0.001 7068926|C,-1.7143494928,1.4530710074,-0.0011341667|H,-1.7152646098,-0. 6916129308,0.0024595805|H,-1.9057316392,3.571746548,-0.0031070284|H,-2 .8140268928,1.3360071118,-0.0020574658|Br,0.5662634664,3.2579183641,-0 .0000082615|Br,1.0128185566,-1.8126745788,0.0016619728|H,1.0830545471, 0.7021051934,-0.0022937937||Version=EM64W-G09RevD.01|State=1-A|HF=0.05 67998|RMSD=7.754e-010|RMSF=2.497e-005|ZeroPoint=0.0617364|Thermal=0.06 80309|Dipole=-0.9329157,0.263652,-0.0012693|DipoleDeriv=-0.3436714,0.1 132238,0.0000846,0.0327886,-0.2603873,0.0001677,0.0000023,0.0000301,-0 .1325506,0.0285394,-0.5138958,0.0004901,-0.5483055,0.8335612,-0.000694 ,0.0004827,-0.0006429,-0.1976675,0.6513335,0.647723,0.0008177,0.449271 9,-0.2398709,0.0005031,0.0004705,0.0007248,-0.2472525,-0.400075,-0.239 2903,-0.0003057,-0.2724174,0.0439763,-0.0002915,-0.0000434,-0.0003435, -0.1165841,0.1956092,0.0497505,-0.0001171,0.1685399,0.174648,-0.000032 6,-0.0003603,-0.0000542,0.190721,0.1303817,-0.2340725,0.0000071,-0.178 139,0.2874832,-0.0002258,0.0000779,-0.0003228,0.2029718,0.3277312,0.08 13994,0.0000819,-0.0146702,0.0579778,0.0000922,0.0002932,0.0002105,0.1 48274,-0.6309811,-0.2937363,-0.0005985,-0.116491,-0.2043953,-0.0000516 ,-0.0005096,-0.0002619,-0.0162019,-0.1653525,0.2702616,-0.000186,0.296 6724,-0.7567852,0.0005871,-0.0001648,0.0005346,-0.0485506,0.2064871,0. 1186314,-0.0002741,0.1827496,0.0637934,-0.0000546,-0.0002508,0.0001247 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File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 12:52:22 2018.