Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4704. 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 18-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\i\cisbutadien e_opt+freq_AM1.chk Default route: MaxDisk=10GB --------------------------------------- # opt=calcfc freq am1 geom=connectivity --------------------------------------- 1/10=4,14=-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=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-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=700000,71=1,135=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; 1/14=-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 -0.18877 2.5103 0.15405 H 0.31401 2.66118 -0.77834 H -0.93588 1.74938 0.242 C 0.12068 3.28294 1.22355 H -0.3821 3.13206 2.15594 C 1.19596 4.37809 1.09696 H 1.44028 4.98812 1.94139 C 1.83276 4.56918 -0.08395 H 1.58843 3.95914 -0.92838 H 2.57987 5.33009 -0.17191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3552 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.54 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3552 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.0 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 120.0 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 120.0 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 120.0 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 120.0 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 120.0 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 120.0 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.9998 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0002 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 179.9999 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -0.0002 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -0.0001 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 179.9999 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) -0.0002 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) -180.0 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 179.9998 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188769 2.510300 0.154046 2 1 0 0.314012 2.661181 -0.778342 3 1 0 -0.935877 1.749384 0.242003 4 6 0 0.120680 3.282936 1.223551 5 1 0 -0.382103 3.132057 2.155937 6 6 0 1.195958 4.378085 1.096958 7 1 0 1.440282 4.988123 1.941387 8 6 0 1.832756 4.569178 -0.083948 9 1 0 1.588435 3.959138 -0.928376 10 1 0 2.579865 5.330093 -0.171905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.462370 3.752342 4.361590 2.272510 2.610000 8 C 2.895200 2.535590 3.965200 2.509019 3.462370 9 H 2.535590 1.825200 3.553160 2.691159 3.752342 10 H 3.965200 3.553160 5.035200 3.490808 4.361590 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.105120 0.000000 9 H 2.105120 3.052261 1.070000 0.000000 10 H 2.105120 2.425200 1.070000 1.853294 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000001 -1.447600 -0.547698 2 1 0 -0.000006 -0.912600 -1.474345 3 1 0 0.000001 -2.517600 -0.547698 4 6 0 0.000001 -0.770000 0.625940 5 1 0 0.000002 -1.305000 1.552587 6 6 0 -0.000001 0.770000 0.625940 7 1 0 -0.000002 1.305000 1.552587 8 6 0 0.000001 1.447600 -0.547698 9 1 0 0.000006 0.912600 -1.474345 10 1 0 -0.000001 2.517600 -0.547698 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1204519 6.1325016 4.6432668 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1021268198 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= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=2.76D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.635356559716E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0047 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871908. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. LinEq1: Iter= 0 NonCon= 15 RMS=2.37D-02 Max=1.15D-01 NDo= 15 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 15 RMS=2.60D-03 Max=2.05D-02 NDo= 18 LinEq1: Iter= 2 NonCon= 15 RMS=3.73D-04 Max=3.09D-03 NDo= 18 LinEq1: Iter= 3 NonCon= 15 RMS=4.68D-05 Max=2.09D-04 NDo= 18 LinEq1: Iter= 4 NonCon= 15 RMS=4.55D-06 Max=1.95D-05 NDo= 18 LinEq1: Iter= 5 NonCon= 15 RMS=5.50D-07 Max=2.58D-06 NDo= 18 LinEq1: Iter= 6 NonCon= 15 RMS=4.72D-08 Max=1.92D-07 NDo= 18 LinEq1: Iter= 7 NonCon= 0 RMS=5.34D-09 Max=2.09D-08 NDo= 18 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.31388 -1.12239 -0.87859 -0.71345 -0.62594 Alpha occ. eigenvalues -- -0.54526 -0.51585 -0.45695 -0.44344 -0.42844 Alpha occ. eigenvalues -- -0.34550 Alpha virt. eigenvalues -- 0.01875 0.07538 0.13920 0.15423 0.16409 Alpha virt. eigenvalues -- 0.17266 0.18747 0.19458 0.20378 0.20880 Alpha virt. eigenvalues -- 0.21778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.218153 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.884894 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.885508 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138881 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872564 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138881 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.872564 0.000000 0.000000 0.000000 8 C 0.000000 4.218153 0.000000 0.000000 9 H 0.000000 0.000000 0.884894 0.000000 10 H 0.000000 0.000000 0.000000 0.885508 Mulliken charges: 1 1 C -0.218153 2 H 0.115106 3 H 0.114492 4 C -0.138881 5 H 0.127436 6 C -0.138881 7 H 0.127436 8 C -0.218153 9 H 0.115106 10 H 0.114492 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011444 4 C -0.011444 6 C -0.011444 8 C 0.011444 APT charges: 1 1 C -0.218153 2 H 0.115106 3 H 0.114492 4 C -0.138881 5 H 0.127436 6 C -0.138881 7 H 0.127436 8 C -0.218153 9 H 0.115106 10 H 0.114492 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.011444 4 C -0.011444 6 C -0.011444 8 C 0.011444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0038 Tot= 0.0038 N-N= 7.010212681975D+01 E-N=-1.119049542847D+02 KE=-1.339283483206D+01 Symmetry A KE=-7.513968663476D+00 Symmetry B KE=-5.878866168580D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 5.095 0.000 31.241 0.000 0.000 35.390 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 0.010148519 0.028007630 0.041525828 2 1 0.002919002 -0.005155820 -0.019994873 3 1 -0.012694345 -0.014751567 -0.002911607 4 6 0.045347639 0.030740324 -0.042678120 5 1 -0.003840006 0.003814238 0.019128125 6 6 -0.034295456 -0.050374780 -0.033301667 7 1 -0.001687965 0.006006330 0.018874692 8 6 -0.022793542 -0.005543456 0.045404170 9 1 0.002897628 -0.005177555 -0.019992365 10 1 0.013998528 0.012434656 -0.006054182 ------------------------------------------------------------------- Cartesian Forces: Max 0.050374780 RMS 0.024016552 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059981212 RMS 0.016348076 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00792 0.01792 0.01809 0.02887 0.02946 Eigenvalues --- 0.05466 0.05639 0.09690 0.09843 0.10226 Eigenvalues --- 0.11202 0.12859 0.13256 0.17014 0.26706 Eigenvalues --- 0.39712 0.39738 0.40765 0.41047 0.41964 Eigenvalues --- 0.42070 0.58671 0.75249 0.84449 RFO step: Lambda=-2.78557688D-02 EMin=-7.92460742D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.945 Iteration 1 RMS(Cart)= 0.15379877 RMS(Int)= 0.05237698 Iteration 2 RMS(Cart)= 0.08669928 RMS(Int)= 0.00322423 Iteration 3 RMS(Cart)= 0.00454670 RMS(Int)= 0.00033556 Iteration 4 RMS(Cart)= 0.00000825 RMS(Int)= 0.00033554 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033554 ClnCor: largest displacement from symmetrization is 1.50D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01807 0.00000 0.04541 0.04541 2.06742 R2 2.02201 0.01911 0.00000 0.04260 0.04260 2.06460 R3 2.56096 -0.01940 0.00000 -0.03087 -0.03087 2.53008 R4 2.02201 0.01793 0.00000 0.05292 0.05292 2.07493 R5 2.91018 -0.05998 0.00000 -0.19565 -0.19565 2.71453 R6 2.02201 0.01793 0.00000 0.05292 0.05292 2.07493 R7 2.56096 -0.01940 0.00000 -0.03087 -0.03087 2.53008 R8 2.02201 0.01807 0.00000 0.04541 0.04541 2.06742 R9 2.02201 0.01911 0.00000 0.04260 0.04260 2.06460 A1 2.09440 -0.01017 0.00000 -0.06181 -0.06193 2.03246 A2 2.09440 0.01089 0.00000 0.03435 0.03423 2.12862 A3 2.09440 -0.00072 0.00000 0.02747 0.02735 2.12174 A4 2.09440 -0.00322 0.00000 0.00041 0.00009 2.09449 A5 2.09440 0.02378 0.00000 0.07038 0.07008 2.16448 A6 2.09440 -0.02056 0.00000 -0.07079 -0.07107 2.02333 A7 2.09440 -0.02056 0.00000 -0.07079 -0.07107 2.02333 A8 2.09440 0.02378 0.00000 0.07038 0.07008 2.16448 A9 2.09440 -0.00322 0.00000 0.00041 0.00009 2.09449 A10 2.09440 0.01089 0.00000 0.03435 0.03423 2.12862 A11 2.09440 -0.00072 0.00000 0.02747 0.02735 2.12174 A12 2.09440 -0.01017 0.00000 -0.06181 -0.06193 2.03246 D1 3.14159 0.00000 0.00000 0.08230 0.08273 -3.05887 D2 0.00000 0.00000 0.00000 0.03578 0.03535 0.03535 D3 0.00000 0.00000 0.00000 0.05269 0.05312 0.05312 D4 3.14159 0.00000 0.00000 0.00617 0.00574 -3.13585 D5 3.14159 0.00000 0.00000 0.34504 0.34504 -2.79656 D6 0.00000 0.00000 0.00000 0.39155 0.39065 0.39065 D7 0.00000 0.00000 0.00000 0.29852 0.29942 0.29942 D8 3.14159 0.00000 0.00000 0.34504 0.34504 -2.79656 D9 0.00000 0.00000 0.00000 0.03578 0.03535 0.03535 D10 3.14159 0.00000 0.00000 0.00617 0.00574 -3.13585 D11 3.14159 0.00000 0.00000 0.08230 0.08273 -3.05887 D12 0.00000 0.00000 0.00000 0.05269 0.05312 0.05312 Item Value Threshold Converged? Maximum Force 0.059981 0.000450 NO RMS Force 0.016348 0.000300 NO Maximum Displacement 0.638733 0.001800 NO RMS Displacement 0.232760 0.001200 NO Predicted change in Energy=-1.705923D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156415 2.437827 0.203003 2 1 0 0.460650 2.323178 -0.693094 3 1 0 -0.999205 1.750083 0.304798 4 6 0 0.122298 3.348925 1.143627 5 1 0 -0.471648 3.384805 2.066422 6 6 0 1.211215 4.282117 1.060870 7 1 0 1.532815 4.730066 2.010358 8 6 0 1.793578 4.653775 -0.085986 9 1 0 1.448062 4.286011 -1.056692 10 1 0 2.623888 5.363687 -0.101995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094031 0.000000 3 H 1.092542 1.858871 0.000000 4 C 1.338863 2.130770 2.125487 0.000000 5 H 2.113876 3.100188 2.460478 1.098003 0.000000 6 C 2.451073 2.734444 3.445112 1.436466 2.155999 7 H 3.372595 3.775090 4.266187 2.155999 2.414693 8 C 2.965875 2.752628 4.047687 2.451073 3.372595 9 H 2.752628 2.227083 3.778055 2.734444 3.775090 10 H 4.047687 3.778055 5.133266 3.445112 4.266187 6 7 8 9 10 6 C 0.000000 7 H 1.098003 0.000000 8 C 1.338863 2.113876 0.000000 9 H 2.130770 3.100188 1.094031 0.000000 10 H 2.125487 2.460478 1.092542 1.858871 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198503 -1.469592 -0.511217 2 1 0 0.141714 -1.104487 -1.484795 3 1 0 -0.513921 -2.514655 -0.466478 4 6 0 -0.198503 -0.690258 0.577449 5 1 0 -0.472736 -1.110948 1.553884 6 6 0 0.198503 0.690258 0.577449 7 1 0 0.472736 1.110948 1.553884 8 6 0 0.198503 1.469592 -0.511217 9 1 0 -0.141714 1.104487 -1.484795 10 1 0 0.513921 2.514655 -0.466478 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5330551 6.0253864 4.7105163 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.2365984857 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= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\i\cisbutadiene_opt+freq_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996092 0.000000 0.000000 0.088326 Ang= 10.13 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=3.45D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.496024817764E-01 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001312780 0.003102728 0.005739753 2 1 -0.000778124 -0.000756552 -0.003533912 3 1 -0.002009322 -0.002638239 -0.000912236 4 6 -0.006032925 -0.012717404 -0.003188000 5 1 -0.003255462 0.002034151 0.003164985 6 6 0.007529566 0.010058587 -0.007100871 7 1 0.002141921 -0.000055920 0.004490209 8 6 -0.003010983 -0.000085831 0.005934787 9 1 0.001745135 -0.000961366 -0.003113946 10 1 0.002357413 0.002019846 -0.001480770 ------------------------------------------------------------------- Cartesian Forces: Max 0.012717404 RMS 0.004493226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015362208 RMS 0.003527838 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= -1.39D-02 DEPred=-1.71D-02 R= 8.17D-01 TightC=F SS= 1.41D+00 RLast= 7.66D-01 DXNew= 5.0454D-01 2.2989D+00 Trust test= 8.17D-01 RLast= 7.66D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01216 0.01786 0.01809 0.02884 0.02944 Eigenvalues --- 0.05456 0.05638 0.09547 0.09690 0.10155 Eigenvalues --- 0.11195 0.12859 0.13337 0.17014 0.27571 Eigenvalues --- 0.38792 0.39712 0.39791 0.41047 0.42003 Eigenvalues --- 0.42070 0.58129 0.75249 0.85723 RFO step: Lambda=-1.22259868D-02 EMin=-1.21631903D-02 I= 1 Eig= -1.22D-02 Dot1= -4.96D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.96D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 8.19D-04. Quartic linear search produced a step of -0.02455. Iteration 1 RMS(Cart)= 0.12823569 RMS(Int)= 0.03603811 Iteration 2 RMS(Cart)= 0.05680535 RMS(Int)= 0.00144099 Iteration 3 RMS(Cart)= 0.00243554 RMS(Int)= 0.00014579 Iteration 4 RMS(Cart)= 0.00000275 RMS(Int)= 0.00014578 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014578 ClnCor: largest displacement from symmetrization is 6.67D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06742 0.00253 -0.00111 0.01101 0.00990 2.07732 R2 2.06460 0.00313 -0.00105 0.01080 0.00975 2.07436 R3 2.53008 -0.00040 0.00076 -0.00814 -0.00738 2.52270 R4 2.07493 0.00449 -0.00130 0.01287 0.01157 2.08650 R5 2.71453 0.01536 0.00480 -0.03267 -0.02787 2.68666 R6 2.07493 0.00449 -0.00130 0.01287 0.01157 2.08650 R7 2.53008 -0.00040 0.00076 -0.00814 -0.00738 2.52270 R8 2.06742 0.00253 -0.00111 0.01101 0.00990 2.07732 R9 2.06460 0.00313 -0.00105 0.01080 0.00975 2.07436 A1 2.03246 -0.00245 0.00152 -0.01394 -0.01253 2.01993 A2 2.12862 0.00198 -0.00084 0.00875 0.00780 2.13642 A3 2.12174 0.00050 -0.00067 0.00588 0.00509 2.12683 A4 2.09449 -0.00154 0.00000 0.00266 0.00239 2.09688 A5 2.16448 0.00471 -0.00172 0.01571 0.01372 2.17819 A6 2.02333 -0.00313 0.00174 -0.01669 -0.01521 2.00812 A7 2.02333 -0.00313 0.00174 -0.01669 -0.01521 2.00812 A8 2.16448 0.00471 -0.00172 0.01571 0.01372 2.17819 A9 2.09449 -0.00154 0.00000 0.00266 0.00239 2.09688 A10 2.12862 0.00198 -0.00084 0.00875 0.00780 2.13642 A11 2.12174 0.00050 -0.00067 0.00588 0.00509 2.12683 A12 2.03246 -0.00245 0.00152 -0.01394 -0.01253 2.01993 D1 -3.05887 -0.00196 -0.00203 -0.07842 -0.08056 -3.13943 D2 0.03535 -0.00095 -0.00087 -0.03442 -0.03519 0.00016 D3 0.05312 -0.00059 -0.00130 -0.04974 -0.05115 0.00196 D4 -3.13585 0.00043 -0.00014 -0.00575 -0.00578 3.14155 D5 -2.79656 0.00010 -0.00847 -0.28852 -0.29699 -3.09355 D6 0.39065 -0.00091 -0.00959 -0.33132 -0.34069 0.04996 D7 0.29942 0.00110 -0.00735 -0.24572 -0.25329 0.04613 D8 -2.79656 0.00010 -0.00847 -0.28852 -0.29699 -3.09355 D9 0.03535 -0.00095 -0.00087 -0.03442 -0.03519 0.00016 D10 -3.13585 0.00043 -0.00014 -0.00575 -0.00578 3.14155 D11 -3.05887 -0.00196 -0.00203 -0.07842 -0.08056 -3.13943 D12 0.05312 -0.00059 -0.00130 -0.04974 -0.05115 0.00196 Item Value Threshold Converged? Maximum Force 0.015362 0.000450 NO RMS Force 0.003528 0.000300 NO Maximum Displacement 0.408582 0.001800 NO RMS Displacement 0.182130 0.001200 NO Predicted change in Energy=-2.821145D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196337 2.485488 0.182810 2 1 0 0.261779 2.518812 -0.815894 3 1 0 -0.975042 1.724963 0.324831 4 6 0 0.166801 3.314011 1.164538 5 1 0 -0.317158 3.246278 2.154636 6 6 0 1.165264 4.319603 1.049914 7 1 0 1.370318 4.882818 1.977191 8 6 0 1.834053 4.605131 -0.069596 9 1 0 1.658516 4.069798 -1.013523 10 1 0 2.597045 5.393571 -0.103595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099269 0.000000 3 H 1.097702 1.860424 0.000000 4 C 1.334956 2.136229 2.129316 0.000000 5 H 2.116955 3.112624 2.468886 1.104128 0.000000 6 C 2.443319 2.745975 3.440758 1.421719 2.137759 7 H 3.379556 3.823442 4.266503 2.137759 2.357398 8 C 2.946027 2.716934 4.042518 2.443319 3.379556 9 H 2.716934 2.096542 3.771614 2.745975 3.823442 10 H 4.042518 3.771614 5.138291 3.440758 4.266503 6 7 8 9 10 6 C 0.000000 7 H 1.104128 0.000000 8 C 1.334956 2.116955 0.000000 9 H 2.136229 3.112624 1.099269 0.000000 10 H 2.129316 2.468886 1.097702 1.860424 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025529 -1.472792 -0.514270 2 1 0 0.015210 -1.048161 -1.527394 3 1 0 -0.066268 -2.568291 -0.457934 4 6 0 -0.025529 -0.710401 0.581571 5 1 0 -0.065377 -1.176884 1.581523 6 6 0 0.025529 0.710401 0.581571 7 1 0 0.065377 1.176884 1.581523 8 6 0 0.025529 1.472792 -0.514270 9 1 0 -0.015210 1.048161 -1.527394 10 1 0 0.066268 2.568291 -0.457934 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5194367 6.1241855 4.7173672 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.3190382108 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= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\i\cisbutadiene_opt+freq_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997190 0.000000 0.000000 -0.074915 Ang= -8.59 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=2.29D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.498255240952E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002642823 -0.003463317 -0.001585787 2 1 -0.001594071 -0.001568879 0.000445007 3 1 0.000335432 -0.000058610 -0.000838737 4 6 -0.017512717 -0.017055290 0.003642292 5 1 -0.001265849 -0.000879240 0.000988274 6 6 0.017036099 0.017902012 -0.000365718 7 1 0.001013095 0.001328263 0.000749318 8 6 0.003203401 0.002467437 -0.002267989 9 1 0.001521481 0.001697837 0.000054027 10 1 -0.000094048 -0.000370213 -0.000820687 ------------------------------------------------------------------- Cartesian Forces: Max 0.017902012 RMS 0.006540695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032427762 RMS 0.006243965 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 3 2 ITU= 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70449. Iteration 1 RMS(Cart)= 0.12023114 RMS(Int)= 0.00983657 Iteration 2 RMS(Cart)= 0.01414940 RMS(Int)= 0.00009158 Iteration 3 RMS(Cart)= 0.00013762 RMS(Int)= 0.00003012 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003012 ClnCor: largest displacement from symmetrization is 7.01D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07732 -0.00112 -0.00697 0.00000 -0.00697 2.07034 R2 2.07436 -0.00031 -0.00687 0.00000 -0.00687 2.06749 R3 2.52270 0.00568 0.00520 0.00000 0.00520 2.52790 R4 2.08650 0.00149 -0.00815 0.00000 -0.00815 2.07835 R5 2.68666 0.03243 0.01963 0.00000 0.01963 2.70629 R6 2.08650 0.00149 -0.00815 0.00000 -0.00815 2.07835 R7 2.52270 0.00568 0.00520 0.00000 0.00520 2.52790 R8 2.07732 -0.00112 -0.00697 0.00000 -0.00697 2.07034 R9 2.07436 -0.00031 -0.00687 0.00000 -0.00687 2.06749 A1 2.01993 -0.00197 0.00883 0.00000 0.00885 2.02879 A2 2.13642 0.00216 -0.00549 0.00000 -0.00547 2.13095 A3 2.12683 -0.00020 -0.00359 0.00000 -0.00356 2.12327 A4 2.09688 -0.00453 -0.00168 0.00000 -0.00163 2.09525 A5 2.17819 0.00686 -0.00966 0.00000 -0.00961 2.16859 A6 2.00812 -0.00233 0.01072 0.00000 0.01077 2.01889 A7 2.00812 -0.00233 0.01072 0.00000 0.01077 2.01889 A8 2.17819 0.00686 -0.00966 0.00000 -0.00961 2.16859 A9 2.09688 -0.00453 -0.00168 0.00000 -0.00163 2.09525 A10 2.13642 0.00216 -0.00549 0.00000 -0.00547 2.13095 A11 2.12683 -0.00020 -0.00359 0.00000 -0.00356 2.12327 A12 2.01993 -0.00197 0.00883 0.00000 0.00885 2.02879 D1 -3.13943 0.00006 0.05675 0.00000 0.05677 -3.08265 D2 0.00016 0.00004 0.02479 0.00000 0.02477 0.02493 D3 0.00196 -0.00001 0.03604 0.00000 0.03606 0.03802 D4 3.14155 -0.00003 0.00408 0.00000 0.00405 -3.13758 D5 -3.09355 0.00005 0.20922 0.00000 0.20922 -2.88432 D6 0.04996 0.00008 0.24001 0.00000 0.23997 0.28993 D7 0.04613 0.00003 0.17844 0.00000 0.17848 0.22461 D8 -3.09355 0.00005 0.20922 0.00000 0.20922 -2.88432 D9 0.00016 0.00004 0.02479 0.00000 0.02477 0.02493 D10 3.14155 -0.00003 0.00408 0.00000 0.00405 -3.13758 D11 -3.13943 0.00006 0.05675 0.00000 0.05677 -3.08265 D12 0.00196 -0.00001 0.03604 0.00000 0.03606 0.03802 Item Value Threshold Converged? Maximum Force 0.032428 0.000450 NO RMS Force 0.006244 0.000300 NO Maximum Displacement 0.288213 0.001800 NO RMS Displacement 0.128413 0.001200 NO Predicted change in Energy=-1.543070D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166484 2.453088 0.196069 2 1 0 0.407561 2.383188 -0.734457 3 1 0 -0.991365 1.743466 0.310042 4 6 0 0.134861 3.338724 1.152262 5 1 0 -0.428919 3.342845 2.096574 6 6 0 1.197536 4.294300 1.059904 7 1 0 1.486584 4.778246 2.004275 8 6 0 1.804055 4.637789 -0.081856 9 1 0 1.506000 4.217387 -1.048664 10 1 0 2.615409 5.371441 -0.102838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095579 0.000000 3 H 1.094067 1.859359 0.000000 4 C 1.337709 2.132399 2.126633 0.000000 5 H 2.114819 3.104090 2.462936 1.099813 0.000000 6 C 2.448841 2.737909 3.443884 1.432108 2.150652 7 H 3.377662 3.794898 4.268553 2.150652 2.395422 8 C 2.955196 2.731174 4.042902 2.448841 3.377662 9 H 2.731174 2.160921 3.768713 2.737909 3.794898 10 H 4.042902 3.768713 5.132396 3.443884 4.268553 6 7 8 9 10 6 C 0.000000 7 H 1.099813 0.000000 8 C 1.337709 2.114819 0.000000 9 H 2.132399 3.104090 1.095579 0.000000 10 H 2.126633 2.462936 1.094067 1.859359 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148610 -1.470106 -0.513525 2 1 0 0.106753 -1.075174 -1.503026 3 1 0 -0.386059 -2.536992 -0.465028 4 6 0 -0.148610 -0.700463 0.580602 5 1 0 -0.356169 -1.143527 1.565591 6 6 0 0.148610 0.700463 0.580602 7 1 0 0.356169 1.143527 1.565591 8 6 0 0.148610 1.470106 -0.513525 9 1 0 -0.106753 1.075174 -1.503026 10 1 0 0.386059 2.536992 -0.465028 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4859133 6.0725853 4.7131059 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.2712315752 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= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\i\cisbutadiene_opt+freq_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999765 0.000000 0.000000 -0.021661 Ang= -2.48 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998575 0.000000 0.000000 0.053369 Ang= 6.12 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=1.63D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.495302262682E-01 A.U. after 9 cycles NFock= 8 Conv=0.99D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000223350 0.000932236 0.003630519 2 1 -0.001173181 -0.001025603 -0.002341070 3 1 -0.001274168 -0.001896967 -0.000883494 4 6 -0.009578878 -0.013488407 -0.001374986 5 1 -0.002634170 0.001107240 0.002582825 6 6 0.010506052 0.011841261 -0.004999002 7 1 0.001764523 0.000437708 0.003395687 8 6 -0.001249915 0.000891480 0.003426747 9 1 0.001824442 -0.000131376 -0.002136112 10 1 0.001591946 0.001332428 -0.001301113 ------------------------------------------------------------------- Cartesian Forces: Max 0.013488407 RMS 0.004607454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020406279 RMS 0.004210901 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 3 2 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.01809 0.02186 0.02945 0.02958 Eigenvalues --- 0.05638 0.05812 0.09690 0.09758 0.10216 Eigenvalues --- 0.11198 0.12859 0.13354 0.17014 0.33730 Eigenvalues --- 0.38795 0.39712 0.39819 0.41047 0.42070 Eigenvalues --- 0.42363 0.61295 0.75249 1.04245 RFO step: Lambda=-1.47782509D-03 EMin= 2.15635355D-03 Quartic linear search produced a step of -0.01436. Iteration 1 RMS(Cart)= 0.02743127 RMS(Int)= 0.00045454 Iteration 2 RMS(Cart)= 0.00048105 RMS(Int)= 0.00007164 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00007164 ClnCor: largest displacement from symmetrization is 1.73D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07034 0.00144 -0.00004 0.00777 0.00772 2.07807 R2 2.06749 0.00210 -0.00004 0.00812 0.00807 2.07556 R3 2.52790 0.00153 0.00003 -0.00802 -0.00799 2.51991 R4 2.07835 0.00357 -0.00005 0.00938 0.00933 2.08767 R5 2.70629 0.02041 0.00012 0.04604 0.04615 2.75245 R6 2.07835 0.00357 -0.00005 0.00938 0.00933 2.08767 R7 2.52790 0.00153 0.00003 -0.00802 -0.00799 2.51991 R8 2.07034 0.00144 -0.00004 0.00777 0.00772 2.07807 R9 2.06749 0.00210 -0.00004 0.00812 0.00807 2.07556 A1 2.02879 -0.00237 0.00005 -0.02147 -0.02145 2.00733 A2 2.13095 0.00215 -0.00003 0.01026 0.01019 2.14115 A3 2.12327 0.00023 -0.00002 0.01149 0.01143 2.13470 A4 2.09525 -0.00265 -0.00001 0.01355 0.01347 2.10872 A5 2.16859 0.00576 -0.00006 0.00480 0.00468 2.17326 A6 2.01889 -0.00309 0.00006 -0.01773 -0.01774 2.00115 A7 2.01889 -0.00309 0.00006 -0.01773 -0.01774 2.00115 A8 2.16859 0.00576 -0.00006 0.00480 0.00468 2.17326 A9 2.09525 -0.00265 -0.00001 0.01355 0.01347 2.10872 A10 2.13095 0.00215 -0.00003 0.01026 0.01019 2.14115 A11 2.12327 0.00023 -0.00002 0.01149 0.01143 2.13470 A12 2.02879 -0.00237 0.00005 -0.02147 -0.02145 2.00733 D1 -3.08265 -0.00125 0.00034 -0.04795 -0.04769 -3.13035 D2 0.02493 -0.00059 0.00015 -0.02525 -0.02501 -0.00008 D3 0.03802 -0.00039 0.00022 -0.03143 -0.03130 0.00672 D4 -3.13758 0.00027 0.00002 -0.00873 -0.00862 3.13699 D5 -2.88432 0.00020 0.00126 -0.00409 -0.00283 -2.88715 D6 0.28993 -0.00044 0.00145 -0.02642 -0.02479 0.26514 D7 0.22461 0.00084 0.00107 0.01824 0.01913 0.24374 D8 -2.88432 0.00020 0.00126 -0.00409 -0.00283 -2.88715 D9 0.02493 -0.00059 0.00015 -0.02525 -0.02501 -0.00008 D10 -3.13758 0.00027 0.00002 -0.00873 -0.00862 3.13699 D11 -3.08265 -0.00125 0.00034 -0.04795 -0.04769 -3.13035 D12 0.03802 -0.00039 0.00022 -0.03143 -0.03130 0.00672 Item Value Threshold Converged? Maximum Force 0.020406 0.000450 NO RMS Force 0.004211 0.000300 NO Maximum Displacement 0.086469 0.001800 NO RMS Displacement 0.027411 0.001200 NO Predicted change in Energy=-7.494577D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177513 2.445474 0.200571 2 1 0 0.364974 2.390451 -0.754386 3 1 0 -0.991978 1.717466 0.314589 4 6 0 0.130439 3.325544 1.153886 5 1 0 -0.428577 3.346868 2.106524 6 6 0 1.202263 4.306939 1.056187 7 1 0 1.483318 4.779420 2.014436 8 6 0 1.813976 4.647369 -0.078749 9 1 0 1.551757 4.204490 -1.050533 10 1 0 2.616579 5.396452 -0.111214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099665 0.000000 3 H 1.098340 1.853898 0.000000 4 C 1.333479 2.137968 2.133109 0.000000 5 H 2.123252 3.119177 2.486644 1.104750 0.000000 6 C 2.470002 2.766252 3.474195 1.456532 2.164390 7 H 3.390541 3.824166 4.288605 2.164390 2.390822 8 C 2.982011 2.765822 4.075834 2.470002 3.390541 9 H 2.765822 2.187897 3.810438 2.766252 3.824166 10 H 4.075834 3.810438 5.170873 3.474195 4.288605 6 7 8 9 10 6 C 0.000000 7 H 1.104750 0.000000 8 C 1.333479 2.123252 0.000000 9 H 2.137968 3.119177 1.099665 0.000000 10 H 2.133109 2.486644 1.098340 1.853898 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137452 -1.484656 -0.510516 2 1 0 0.074499 -1.091409 -1.515353 3 1 0 -0.345932 -2.562189 -0.467984 4 6 0 -0.137452 -0.715177 0.578552 5 1 0 -0.344302 -1.144755 1.575120 6 6 0 0.137452 0.715177 0.578552 7 1 0 0.344302 1.144755 1.575120 8 6 0 0.137452 1.484656 -0.510516 9 1 0 -0.074499 1.091409 -1.515353 10 1 0 0.345932 2.562189 -0.467984 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5270968 5.9561894 4.6397678 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0600103135 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= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\i\cisbutadiene_opt+freq_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000000 0.000000 -0.005090 Ang= -0.58 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=3.23D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.489040404214E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000977804 -0.001928182 -0.001503100 2 1 -0.000882005 -0.000450606 0.000795066 3 1 0.000423306 0.000510411 0.000102520 4 6 0.004322125 0.004127466 0.001143908 5 1 -0.000032747 -0.000264453 -0.000638855 6 6 -0.004745115 -0.003376015 0.001763993 7 1 0.000220583 -0.000069242 -0.000652451 8 6 0.001474955 0.001044982 -0.001914633 9 1 0.000666227 0.000833939 0.000688327 10 1 -0.000469526 -0.000428300 0.000215226 ------------------------------------------------------------------- Cartesian Forces: Max 0.004745115 RMS 0.001760701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003450057 RMS 0.001325975 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 3 2 4 5 DE= -6.26D-04 DEPred=-7.49D-04 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 8.4853D-01 3.5512D-01 Trust test= 8.36D-01 RLast= 1.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.01809 0.02168 0.02944 0.02947 Eigenvalues --- 0.05639 0.05765 0.09690 0.09839 0.11000 Eigenvalues --- 0.11201 0.12859 0.13405 0.17014 0.34546 Eigenvalues --- 0.39712 0.39790 0.41047 0.41608 0.42070 Eigenvalues --- 0.49687 0.60000 0.75249 0.91507 RFO step: Lambda=-1.08246719D-04 EMin= 1.54229056D-03 Quartic linear search produced a step of -0.12503. Iteration 1 RMS(Cart)= 0.01582158 RMS(Int)= 0.00010170 Iteration 2 RMS(Cart)= 0.00012143 RMS(Int)= 0.00000920 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000920 ClnCor: largest displacement from symmetrization is 8.94D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07807 -0.00110 -0.00097 -0.00131 -0.00228 2.07579 R2 2.07556 -0.00064 -0.00101 -0.00041 -0.00142 2.07414 R3 2.51991 0.00200 0.00100 0.00220 0.00320 2.52311 R4 2.08767 -0.00054 -0.00117 0.00109 -0.00008 2.08760 R5 2.75245 -0.00345 -0.00577 -0.00316 -0.00893 2.74352 R6 2.08767 -0.00054 -0.00117 0.00109 -0.00008 2.08760 R7 2.51991 0.00200 0.00100 0.00220 0.00320 2.52311 R8 2.07807 -0.00110 -0.00097 -0.00131 -0.00228 2.07579 R9 2.07556 -0.00064 -0.00101 -0.00041 -0.00142 2.07414 A1 2.00733 -0.00030 0.00268 -0.00125 0.00143 2.00876 A2 2.14115 0.00100 -0.00127 0.00248 0.00121 2.14235 A3 2.13470 -0.00070 -0.00143 -0.00122 -0.00264 2.13206 A4 2.10872 -0.00203 -0.00168 -0.00718 -0.00886 2.09986 A5 2.17326 0.00318 -0.00058 0.00662 0.00604 2.17930 A6 2.00115 -0.00115 0.00222 0.00059 0.00282 2.00397 A7 2.00115 -0.00115 0.00222 0.00059 0.00282 2.00397 A8 2.17326 0.00318 -0.00058 0.00662 0.00604 2.17930 A9 2.10872 -0.00203 -0.00168 -0.00718 -0.00886 2.09986 A10 2.14115 0.00100 -0.00127 0.00248 0.00121 2.14235 A11 2.13470 -0.00070 -0.00143 -0.00122 -0.00264 2.13206 A12 2.00733 -0.00030 0.00268 -0.00125 0.00143 2.00876 D1 -3.13035 0.00003 0.00596 -0.00450 0.00148 -3.12887 D2 -0.00008 0.00006 0.00313 -0.00139 0.00172 0.00164 D3 0.00672 0.00000 0.00391 -0.00337 0.00056 0.00728 D4 3.13699 0.00004 0.00108 -0.00027 0.00080 3.13779 D5 -2.88715 0.00011 0.00035 0.02239 0.02274 -2.86441 D6 0.26514 0.00008 0.00310 0.01951 0.02258 0.28772 D7 0.24374 0.00013 -0.00239 0.02527 0.02290 0.26664 D8 -2.88715 0.00011 0.00035 0.02239 0.02274 -2.86441 D9 -0.00008 0.00006 0.00313 -0.00139 0.00172 0.00164 D10 3.13699 0.00004 0.00108 -0.00027 0.00080 3.13779 D11 -3.13035 0.00003 0.00596 -0.00450 0.00148 -3.12887 D12 0.00672 0.00000 0.00391 -0.00337 0.00056 0.00728 Item Value Threshold Converged? Maximum Force 0.003450 0.000450 NO RMS Force 0.001326 0.000300 NO Maximum Displacement 0.045583 0.001800 NO RMS Displacement 0.015847 0.001200 NO Predicted change in Energy=-6.661662D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178128 2.437709 0.203195 2 1 0 0.368052 2.366604 -0.747198 3 1 0 -0.997699 1.717713 0.324072 4 6 0 0.130796 3.328173 1.148883 5 1 0 -0.438193 3.356418 2.095368 6 6 0 1.203077 4.302231 1.053146 7 1 0 1.494882 4.766408 2.012193 8 6 0 1.814403 4.655470 -0.080074 9 1 0 1.548525 4.228612 -1.056658 10 1 0 2.619525 5.401136 -0.101618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098461 0.000000 3 H 1.097589 1.853093 0.000000 4 C 1.335172 2.139165 2.132462 0.000000 5 H 2.119429 3.116078 2.477074 1.104708 0.000000 6 C 2.471151 2.772212 3.471988 1.451807 2.162072 7 H 3.390320 3.826622 4.284536 2.162072 2.394111 8 C 2.994810 2.788529 4.086768 2.471151 3.390320 9 H 2.788529 2.226287 3.833313 2.772212 3.826622 10 H 4.086768 3.833313 5.180070 3.471988 4.284536 6 7 8 9 10 6 C 0.000000 7 H 1.104708 0.000000 8 C 1.335172 2.119429 0.000000 9 H 2.139165 3.116078 1.098461 0.000000 10 H 2.132462 2.477074 1.097589 1.853093 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146311 -1.490240 -0.508666 2 1 0 0.082105 -1.110111 -1.513626 3 1 0 -0.371140 -2.563306 -0.456862 4 6 0 -0.146311 -0.711005 0.575529 5 1 0 -0.370319 -1.138335 1.569305 6 6 0 0.146311 0.711005 0.575529 7 1 0 0.370319 1.138335 1.569305 8 6 0 0.146311 1.490240 -0.508666 9 1 0 -0.082105 1.110111 -1.513626 10 1 0 0.371140 2.563306 -0.456862 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6521638 5.9200617 4.6281456 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0400762844 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= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\i\cisbutadiene_opt+freq_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 0.000000 0.003956 Ang= 0.45 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=1.94D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488147297171E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000042234 -0.000030584 0.000139413 2 1 -0.000451058 -0.000270686 0.000203740 3 1 0.000079022 0.000119094 0.000068672 4 6 0.001044218 0.000365804 -0.000217370 5 1 0.000055628 0.000071321 -0.000160614 6 6 -0.000970752 -0.000496319 -0.000287685 7 1 -0.000015443 -0.000142711 -0.000115642 8 6 0.000005425 0.000095977 0.000113640 9 1 0.000397736 0.000365413 0.000162829 10 1 -0.000102542 -0.000077311 0.000093016 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044218 RMS 0.000333763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001742712 RMS 0.000583115 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 2 4 5 6 DE= -8.93D-05 DEPred=-6.66D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.96D-02 DXNew= 8.4853D-01 1.4888D-01 Trust test= 1.34D+00 RLast= 4.96D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00141 0.01809 0.02163 0.02934 0.02944 Eigenvalues --- 0.05639 0.05728 0.09690 0.09852 0.11201 Eigenvalues --- 0.11490 0.12859 0.13620 0.17014 0.22554 Eigenvalues --- 0.39712 0.39757 0.41047 0.41887 0.42070 Eigenvalues --- 0.42225 0.62348 0.75249 0.95539 RFO step: Lambda=-2.57670414D-05 EMin= 1.40529357D-03 Quartic linear search produced a step of 0.50737. Iteration 1 RMS(Cart)= 0.01214755 RMS(Int)= 0.00006293 Iteration 2 RMS(Cart)= 0.00008199 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 ClnCor: largest displacement from symmetrization is 1.03D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07579 -0.00038 -0.00116 0.00023 -0.00093 2.07486 R2 2.07414 -0.00013 -0.00072 0.00088 0.00016 2.07430 R3 2.52311 -0.00007 0.00162 -0.00206 -0.00043 2.52268 R4 2.08760 -0.00016 -0.00004 0.00094 0.00090 2.08849 R5 2.74352 -0.00068 -0.00453 0.00006 -0.00447 2.73904 R6 2.08760 -0.00016 -0.00004 0.00094 0.00090 2.08849 R7 2.52311 -0.00007 0.00162 -0.00206 -0.00043 2.52268 R8 2.07579 -0.00038 -0.00116 0.00023 -0.00093 2.07486 R9 2.07414 -0.00013 -0.00072 0.00088 0.00016 2.07430 A1 2.00876 -0.00022 0.00073 -0.00181 -0.00109 2.00768 A2 2.14235 0.00064 0.00061 0.00284 0.00345 2.14580 A3 2.13206 -0.00041 -0.00134 -0.00102 -0.00236 2.12970 A4 2.09986 -0.00084 -0.00450 0.00036 -0.00413 2.09573 A5 2.17930 0.00174 0.00307 0.00443 0.00749 2.18679 A6 2.00397 -0.00091 0.00143 -0.00476 -0.00333 2.00064 A7 2.00397 -0.00091 0.00143 -0.00476 -0.00333 2.00064 A8 2.17930 0.00174 0.00307 0.00443 0.00749 2.18679 A9 2.09986 -0.00084 -0.00450 0.00036 -0.00413 2.09573 A10 2.14235 0.00064 0.00061 0.00284 0.00345 2.14580 A11 2.13206 -0.00041 -0.00134 -0.00102 -0.00236 2.12970 A12 2.00876 -0.00022 0.00073 -0.00181 -0.00109 2.00768 D1 -3.12887 -0.00003 0.00075 -0.00544 -0.00468 -3.13355 D2 0.00164 -0.00001 0.00087 -0.00231 -0.00144 0.00020 D3 0.00728 -0.00001 0.00028 -0.00357 -0.00329 0.00399 D4 3.13779 0.00001 0.00040 -0.00044 -0.00004 3.13775 D5 -2.86441 0.00004 0.01154 -0.01938 -0.00784 -2.87225 D6 0.28772 0.00001 0.01146 -0.02238 -0.01093 0.27680 D7 0.26664 0.00006 0.01162 -0.01638 -0.00476 0.26188 D8 -2.86441 0.00004 0.01154 -0.01938 -0.00784 -2.87225 D9 0.00164 -0.00001 0.00087 -0.00231 -0.00144 0.00020 D10 3.13779 0.00001 0.00040 -0.00044 -0.00004 3.13775 D11 -3.12887 -0.00003 0.00075 -0.00544 -0.00468 -3.13355 D12 0.00728 -0.00001 0.00028 -0.00357 -0.00329 0.00399 Item Value Threshold Converged? Maximum Force 0.001743 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.035516 0.001800 NO RMS Displacement 0.012186 0.001200 NO Predicted change in Energy=-2.436928D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183188 2.434046 0.203839 2 1 0 0.350534 2.360035 -0.752822 3 1 0 -1.001708 1.714685 0.335884 4 6 0 0.134282 3.325746 1.145199 5 1 0 -0.430455 3.353507 2.094793 6 6 0 1.200878 4.302370 1.047972 7 1 0 1.487801 4.768153 2.008258 8 6 0 1.819346 4.659339 -0.079922 9 1 0 1.567319 4.232914 -1.059810 10 1 0 2.620428 5.409680 -0.092081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097970 0.000000 3 H 1.097675 1.852111 0.000000 4 C 1.334944 2.140525 2.130957 0.000000 5 H 2.117134 3.115421 2.470997 1.105182 0.000000 6 C 2.473628 2.781836 3.471968 1.449439 2.158106 7 H 3.390603 3.836141 4.279971 2.158106 2.385040 8 C 3.007091 2.810162 4.099052 2.473628 3.390603 9 H 2.810162 2.254436 3.858670 2.781836 3.836141 10 H 4.099052 3.858670 5.191917 3.471968 4.279971 6 7 8 9 10 6 C 0.000000 7 H 1.105182 0.000000 8 C 1.334944 2.117134 0.000000 9 H 2.140525 3.115421 1.097970 0.000000 10 H 2.130957 2.470997 1.097675 1.852111 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138631 -1.497141 -0.506849 2 1 0 0.077497 -1.124551 -1.516801 3 1 0 -0.353264 -2.571810 -0.444326 4 6 0 -0.138631 -0.711337 0.572311 5 1 0 -0.355482 -1.138304 1.568354 6 6 0 0.138631 0.711337 0.572311 7 1 0 0.355482 1.138304 1.568354 8 6 0 0.138631 1.497141 -0.506849 9 1 0 -0.077497 1.124551 -1.516801 10 1 0 0.353264 2.571810 -0.444326 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7945642 5.8852680 4.6117327 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0177689842 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= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\i\cisbutadiene_opt+freq_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003209 Ang= -0.37 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=7.39D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487877808447E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000055528 -0.000036205 -0.000076338 2 1 -0.000083650 -0.000089504 0.000094662 3 1 0.000047096 0.000046988 0.000017793 4 6 -0.000515350 -0.000352399 0.000091255 5 1 0.000089547 -0.000061392 -0.000075432 6 6 0.000495253 0.000388101 0.000046902 7 1 -0.000061651 0.000011833 -0.000116348 8 6 0.000076283 -0.000000667 -0.000066348 9 1 0.000061268 0.000129266 0.000059208 10 1 -0.000053269 -0.000036021 0.000024645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515350 RMS 0.000174071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000716430 RMS 0.000175033 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 7 DE= -2.69D-05 DEPred=-2.44D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 8.4853D-01 7.1257D-02 Trust test= 1.11D+00 RLast= 2.38D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00132 0.01809 0.02193 0.02945 0.02968 Eigenvalues --- 0.05639 0.05793 0.09690 0.09902 0.11201 Eigenvalues --- 0.11334 0.12859 0.13418 0.17014 0.19965 Eigenvalues --- 0.39712 0.39755 0.41047 0.41716 0.42015 Eigenvalues --- 0.42070 0.61440 0.75249 0.99801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.41975172D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12353 -0.12353 Iteration 1 RMS(Cart)= 0.00222080 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 7.97D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07486 -0.00012 -0.00011 -0.00010 -0.00021 2.07465 R2 2.07430 -0.00006 0.00002 0.00004 0.00006 2.07437 R3 2.52268 0.00005 -0.00005 -0.00019 -0.00024 2.52244 R4 2.08849 -0.00011 0.00011 -0.00017 -0.00006 2.08843 R5 2.73904 0.00072 -0.00055 0.00124 0.00069 2.73974 R6 2.08849 -0.00011 0.00011 -0.00017 -0.00006 2.08843 R7 2.52268 0.00005 -0.00005 -0.00019 -0.00024 2.52244 R8 2.07486 -0.00012 -0.00011 -0.00010 -0.00021 2.07465 R9 2.07430 -0.00006 0.00002 0.00004 0.00006 2.07437 A1 2.00768 -0.00005 -0.00013 -0.00022 -0.00036 2.00732 A2 2.14580 0.00014 0.00043 0.00052 0.00094 2.14674 A3 2.12970 -0.00010 -0.00029 -0.00030 -0.00059 2.12912 A4 2.09573 -0.00019 -0.00051 0.00015 -0.00036 2.09537 A5 2.18679 0.00034 0.00093 0.00025 0.00117 2.18797 A6 2.00064 -0.00015 -0.00041 -0.00041 -0.00082 1.99982 A7 2.00064 -0.00015 -0.00041 -0.00041 -0.00082 1.99982 A8 2.18679 0.00034 0.00093 0.00025 0.00117 2.18797 A9 2.09573 -0.00019 -0.00051 0.00015 -0.00036 2.09537 A10 2.14580 0.00014 0.00043 0.00052 0.00094 2.14674 A11 2.12970 -0.00010 -0.00029 -0.00030 -0.00059 2.12912 A12 2.00768 -0.00005 -0.00013 -0.00022 -0.00036 2.00732 D1 -3.13355 0.00006 -0.00058 0.00120 0.00062 -3.13293 D2 0.00020 0.00002 -0.00018 0.00025 0.00008 0.00028 D3 0.00399 0.00001 -0.00041 0.00078 0.00037 0.00436 D4 3.13775 -0.00003 0.00000 -0.00017 -0.00018 3.13757 D5 -2.87225 -0.00001 -0.00097 0.00073 -0.00024 -2.87250 D6 0.27680 0.00003 -0.00135 0.00163 0.00028 0.27708 D7 0.26188 -0.00004 -0.00059 -0.00017 -0.00076 0.26112 D8 -2.87225 -0.00001 -0.00097 0.00073 -0.00024 -2.87250 D9 0.00020 0.00002 -0.00018 0.00025 0.00008 0.00028 D10 3.13775 -0.00003 0.00000 -0.00017 -0.00018 3.13757 D11 -3.13355 0.00006 -0.00058 0.00120 0.00062 -3.13293 D12 0.00399 0.00001 -0.00041 0.00078 0.00037 0.00436 Item Value Threshold Converged? Maximum Force 0.000716 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.005380 0.001800 NO RMS Displacement 0.002220 0.001200 NO Predicted change in Energy=-1.139098D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184122 2.433046 0.204052 2 1 0 0.348275 2.357187 -0.753074 3 1 0 -1.002866 1.714231 0.337941 4 6 0 0.134319 3.325348 1.144332 5 1 0 -0.429620 3.353505 2.094351 6 6 0 1.201103 4.302304 1.047047 7 1 0 1.487116 4.767887 2.007664 8 6 0 1.820256 4.660382 -0.079969 9 1 0 1.569755 4.235448 -1.060769 10 1 0 2.621022 5.411136 -0.090263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097857 0.000000 3 H 1.097709 1.851834 0.000000 4 C 1.334816 2.140855 2.130529 0.000000 5 H 2.116778 3.115382 2.469981 1.105150 0.000000 6 C 2.474593 2.784103 3.472525 1.449805 2.157851 7 H 3.390802 3.837982 4.279346 2.157851 2.383667 8 C 3.009855 2.815050 4.101765 2.474593 3.390802 9 H 2.815050 2.261537 3.864105 2.784103 3.837982 10 H 4.101765 3.864105 5.194520 3.472525 4.279346 6 7 8 9 10 6 C 0.000000 7 H 1.105150 0.000000 8 C 1.334816 2.116778 0.000000 9 H 2.140855 3.115382 1.097857 0.000000 10 H 2.130529 2.469981 1.097709 1.851834 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138467 -1.498544 -0.506480 2 1 0 0.077444 -1.128114 -1.517150 3 1 0 -0.352892 -2.573174 -0.442022 4 6 0 -0.138467 -0.711555 0.571659 5 1 0 -0.354710 -1.137826 1.568097 6 6 0 0.138467 0.711555 0.571659 7 1 0 0.354710 1.137826 1.568097 8 6 0 0.138467 1.498544 -0.506480 9 1 0 -0.077444 1.128114 -1.517150 10 1 0 0.352892 2.573174 -0.442022 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8209417 5.8761924 4.6074187 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0095488263 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= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\i\cisbutadiene_opt+freq_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000102 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=2.47D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487864273186E-01 A.U. after 9 cycles NFock= 8 Conv=0.29D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000070694 -0.000087997 -0.000116836 2 1 -0.000017392 -0.000014723 0.000057539 3 1 0.000037160 0.000032737 0.000004047 4 6 -0.000180601 -0.000045720 0.000113593 5 1 0.000042638 -0.000049680 -0.000043082 6 6 0.000146360 0.000106550 0.000121804 7 1 -0.000026026 0.000020168 -0.000071120 8 6 0.000105268 0.000026575 -0.000120848 9 1 0.000002346 0.000041452 0.000045894 10 1 -0.000039059 -0.000029363 0.000009008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180601 RMS 0.000075914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251454 RMS 0.000059494 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 3 2 4 5 6 7 8 DE= -1.35D-06 DEPred=-1.14D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-03 DXNew= 8.4853D-01 9.3318D-03 Trust test= 1.19D+00 RLast= 3.11D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00126 0.01809 0.02187 0.02936 0.02944 Eigenvalues --- 0.05639 0.05718 0.09690 0.09937 0.11201 Eigenvalues --- 0.11233 0.12859 0.13436 0.17014 0.21452 Eigenvalues --- 0.39712 0.39738 0.40902 0.41047 0.42070 Eigenvalues --- 0.42332 0.55320 0.75249 0.91337 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.56137061D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20497 -0.19494 -0.01003 Iteration 1 RMS(Cart)= 0.00423911 RMS(Int)= 0.00000801 Iteration 2 RMS(Cart)= 0.00001203 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.87D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07465 -0.00006 -0.00005 0.00001 -0.00004 2.07461 R2 2.07437 -0.00005 0.00001 0.00004 0.00006 2.07443 R3 2.52244 0.00010 -0.00005 0.00003 -0.00003 2.52241 R4 2.08843 -0.00006 0.00000 0.00002 0.00001 2.08844 R5 2.73974 0.00025 0.00010 0.00000 0.00010 2.73984 R6 2.08843 -0.00006 0.00000 0.00002 0.00001 2.08844 R7 2.52244 0.00010 -0.00005 0.00003 -0.00003 2.52241 R8 2.07465 -0.00006 -0.00005 0.00001 -0.00004 2.07461 R9 2.07437 -0.00005 0.00001 0.00004 0.00006 2.07443 A1 2.00732 0.00000 -0.00008 -0.00008 -0.00017 2.00715 A2 2.14674 0.00001 0.00023 0.00015 0.00038 2.14712 A3 2.12912 -0.00002 -0.00014 -0.00007 -0.00021 2.12891 A4 2.09537 -0.00005 -0.00011 -0.00018 -0.00029 2.09508 A5 2.18797 0.00005 0.00032 0.00025 0.00056 2.18853 A6 1.99982 0.00000 -0.00020 -0.00007 -0.00027 1.99955 A7 1.99982 0.00000 -0.00020 -0.00007 -0.00027 1.99955 A8 2.18797 0.00005 0.00032 0.00025 0.00056 2.18853 A9 2.09537 -0.00005 -0.00011 -0.00018 -0.00029 2.09508 A10 2.14674 0.00001 0.00023 0.00015 0.00038 2.14712 A11 2.12912 -0.00002 -0.00014 -0.00007 -0.00021 2.12891 A12 2.00732 0.00000 -0.00008 -0.00008 -0.00017 2.00715 D1 -3.13293 0.00003 0.00008 -0.00050 -0.00042 -3.13335 D2 0.00028 0.00001 0.00000 -0.00020 -0.00020 0.00008 D3 0.00436 0.00001 0.00004 -0.00033 -0.00028 0.00408 D4 3.13757 -0.00001 -0.00004 -0.00002 -0.00006 3.13751 D5 -2.87250 -0.00001 -0.00013 -0.00751 -0.00763 -2.88013 D6 0.27708 0.00000 -0.00005 -0.00779 -0.00785 0.26923 D7 0.26112 -0.00003 -0.00020 -0.00722 -0.00742 0.25369 D8 -2.87250 -0.00001 -0.00013 -0.00751 -0.00763 -2.88013 D9 0.00028 0.00001 0.00000 -0.00020 -0.00020 0.00008 D10 3.13757 -0.00001 -0.00004 -0.00002 -0.00006 3.13751 D11 -3.13293 0.00003 0.00008 -0.00050 -0.00042 -3.13335 D12 0.00436 0.00001 0.00004 -0.00033 -0.00028 0.00408 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.009772 0.001800 NO RMS Displacement 0.004240 0.001200 NO Predicted change in Energy=-2.717725D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185380 2.433828 0.203494 2 1 0 0.343408 2.360624 -0.755811 3 1 0 -1.002771 1.713697 0.338830 4 6 0 0.135188 3.324395 1.144676 5 1 0 -0.425807 3.349574 2.096527 6 6 0 1.200241 4.303243 1.046650 7 1 0 1.483141 4.772106 2.006600 8 6 0 1.821561 4.659518 -0.079728 9 1 0 1.574926 4.231469 -1.060130 10 1 0 2.620730 5.412020 -0.089797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097836 0.000000 3 H 1.097739 1.851743 0.000000 4 C 1.334802 2.141042 2.130419 0.000000 5 H 2.116594 3.115373 2.469510 1.105156 0.000000 6 C 2.474989 2.785103 3.472754 1.449859 2.157721 7 H 3.391563 3.839942 4.279613 2.157721 2.382387 8 C 3.010270 2.815482 4.102426 2.474989 3.391563 9 H 2.815482 2.260378 3.865331 2.785103 3.839942 10 H 4.102426 3.865331 5.195293 3.472754 4.279613 6 7 8 9 10 6 C 0.000000 7 H 1.105156 0.000000 8 C 1.334802 2.116594 0.000000 9 H 2.141042 3.115373 1.097836 0.000000 10 H 2.130419 2.469510 1.097739 1.851743 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134556 -1.499108 -0.506581 2 1 0 0.075108 -1.127690 -1.518180 3 1 0 -0.342872 -2.574919 -0.441252 4 6 0 -0.134556 -0.712333 0.571696 5 1 0 -0.344783 -1.140205 1.568741 6 6 0 0.134556 0.712333 0.571696 7 1 0 0.344783 1.140205 1.568741 8 6 0 0.134556 1.499108 -0.506581 9 1 0 -0.075108 1.127690 -1.518180 10 1 0 0.342872 2.574919 -0.441252 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8245397 5.8752176 4.6055952 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0074439470 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= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\i\cisbutadiene_opt+freq_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001698 Ang= -0.19 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=6.70D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487860190345E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000080116 -0.000101610 -0.000127506 2 1 0.000002515 -0.000001235 0.000061787 3 1 0.000041909 0.000040170 -0.000001493 4 6 -0.000111574 0.000025779 0.000108340 5 1 0.000036532 -0.000052529 -0.000034126 6 6 0.000076481 0.000036564 0.000132908 7 1 -0.000022356 0.000027344 -0.000063333 8 6 0.000118117 0.000034100 -0.000133740 9 1 -0.000018854 0.000030262 0.000050539 10 1 -0.000042655 -0.000038844 0.000006625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133740 RMS 0.000068463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142192 RMS 0.000045017 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 3 2 4 5 6 7 8 9 DE= -4.08D-07 DEPred=-2.72D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 1.53D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00066 0.01809 0.02102 0.02839 0.02945 Eigenvalues --- 0.05442 0.05639 0.09690 0.09900 0.10861 Eigenvalues --- 0.11201 0.12859 0.14090 0.17014 0.27402 Eigenvalues --- 0.37097 0.39712 0.39789 0.41047 0.42070 Eigenvalues --- 0.43651 0.52416 0.75249 0.84434 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.23665966D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.61136 -1.65252 -0.01606 0.05722 Iteration 1 RMS(Cart)= 0.00782024 RMS(Int)= 0.00002672 Iteration 2 RMS(Cart)= 0.00004069 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.87D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07461 -0.00005 0.00000 -0.00015 -0.00015 2.07446 R2 2.07443 -0.00006 0.00008 -0.00015 -0.00007 2.07436 R3 2.52241 0.00010 -0.00001 0.00012 0.00011 2.52252 R4 2.08844 -0.00005 -0.00003 -0.00008 -0.00011 2.08833 R5 2.73984 0.00014 0.00039 -0.00022 0.00017 2.74001 R6 2.08844 -0.00005 -0.00003 -0.00008 -0.00011 2.08833 R7 2.52241 0.00010 -0.00001 0.00012 0.00011 2.52252 R8 2.07461 -0.00005 0.00000 -0.00015 -0.00015 2.07446 R9 2.07443 -0.00006 0.00008 -0.00015 -0.00007 2.07436 A1 2.00715 0.00002 -0.00019 0.00015 -0.00004 2.00711 A2 2.14712 -0.00002 0.00038 -0.00007 0.00030 2.14743 A3 2.12891 0.00000 -0.00018 -0.00008 -0.00026 2.12864 A4 2.09508 -0.00002 -0.00022 -0.00030 -0.00052 2.09456 A5 2.18853 -0.00002 0.00043 0.00013 0.00057 2.18910 A6 1.99955 0.00004 -0.00021 0.00016 -0.00005 1.99950 A7 1.99955 0.00004 -0.00021 0.00016 -0.00005 1.99950 A8 2.18853 -0.00002 0.00043 0.00013 0.00057 2.18910 A9 2.09508 -0.00002 -0.00022 -0.00030 -0.00052 2.09456 A10 2.14712 -0.00002 0.00038 -0.00007 0.00030 2.14743 A11 2.12891 0.00000 -0.00018 -0.00008 -0.00026 2.12864 A12 2.00715 0.00002 -0.00019 0.00015 -0.00004 2.00711 D1 -3.13335 0.00003 -0.00043 0.00097 0.00054 -3.13281 D2 0.00008 0.00002 -0.00024 0.00065 0.00042 0.00050 D3 0.00408 0.00001 -0.00028 0.00066 0.00038 0.00446 D4 3.13751 -0.00001 -0.00009 0.00035 0.00026 3.13777 D5 -2.88013 -0.00001 -0.01184 -0.00306 -0.01491 -2.89504 D6 0.26923 0.00000 -0.01203 -0.00276 -0.01479 0.25444 D7 0.25369 -0.00003 -0.01166 -0.00337 -0.01502 0.23867 D8 -2.88013 -0.00001 -0.01184 -0.00306 -0.01491 -2.89504 D9 0.00008 0.00002 -0.00024 0.00065 0.00042 0.00050 D10 3.13751 -0.00001 -0.00009 0.00035 0.00026 3.13777 D11 -3.13335 0.00003 -0.00043 0.00097 0.00054 -3.13281 D12 0.00408 0.00001 -0.00028 0.00066 0.00038 0.00446 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.016043 0.001800 NO RMS Displacement 0.007821 0.001200 NO Predicted change in Energy=-3.482657D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187503 2.435687 0.202306 2 1 0 0.335511 2.367699 -0.760452 3 1 0 -1.002449 1.713204 0.339548 4 6 0 0.136724 3.322757 1.145615 5 1 0 -0.418637 3.341666 2.100839 6 6 0 1.198627 4.305020 1.046248 7 1 0 1.475643 4.780596 2.004541 8 6 0 1.823791 4.657470 -0.079273 9 1 0 1.583268 4.223603 -1.058547 10 1 0 2.620263 5.412771 -0.089515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097757 0.000000 3 H 1.097703 1.851621 0.000000 4 C 1.334859 2.141201 2.130286 0.000000 5 H 2.116282 3.115178 2.468780 1.105095 0.000000 6 C 2.475481 2.786099 3.472992 1.449950 2.157720 7 H 3.393038 3.842806 4.280425 2.157720 2.380775 8 C 3.010135 2.814610 4.102651 2.475481 3.393038 9 H 2.814610 2.256134 3.865580 2.786099 3.842806 10 H 4.102651 3.865580 5.195665 3.472992 4.280425 6 7 8 9 10 6 C 0.000000 7 H 1.105095 0.000000 8 C 1.334859 2.116282 0.000000 9 H 2.141201 3.115178 1.097757 0.000000 10 H 2.130286 2.468780 1.097703 1.851621 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127301 -1.499674 -0.506929 2 1 0 0.071450 -1.125802 -1.519741 3 1 0 -0.324504 -2.577485 -0.440696 4 6 0 -0.127301 -0.713711 0.572010 5 1 0 -0.325764 -1.144945 1.569950 6 6 0 0.127301 0.713711 0.572010 7 1 0 0.325764 1.144945 1.569950 8 6 0 0.127301 1.499674 -0.506929 9 1 0 -0.071450 1.125802 -1.519741 10 1 0 0.324504 2.577485 -0.440696 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8214498 5.8762342 4.6035738 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0062082043 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= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\i\cisbutadiene_opt+freq_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003157 Ang= -0.36 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=1.23D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487854711941E-01 A.U. after 10 cycles NFock= 9 Conv=0.24D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000034206 -0.000048108 -0.000049434 2 1 0.000011845 0.000015019 0.000018374 3 1 0.000017611 0.000016117 -0.000005031 4 6 0.000021006 0.000055739 0.000032358 5 1 0.000000151 -0.000016296 0.000000313 6 6 -0.000032694 -0.000034976 0.000047989 7 1 0.000000897 0.000014434 -0.000007519 8 6 0.000049419 0.000021082 -0.000055149 9 1 -0.000017336 -0.000005265 0.000019371 10 1 -0.000016695 -0.000017746 -0.000001271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055739 RMS 0.000028387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062705 RMS 0.000025304 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 3 2 4 5 6 7 8 9 10 DE= -5.48D-07 DEPred=-3.48D-07 R= 1.57D+00 Trust test= 1.57D+00 RLast= 2.99D-02 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00044 0.01809 0.01841 0.02779 0.02945 Eigenvalues --- 0.05248 0.05639 0.09690 0.09778 0.11042 Eigenvalues --- 0.11201 0.12859 0.14048 0.17014 0.19827 Eigenvalues --- 0.39712 0.39761 0.40322 0.41047 0.42070 Eigenvalues --- 0.42151 0.55646 0.75249 0.86680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.24173432D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53744 -0.49205 -0.33531 0.28642 0.00350 Iteration 1 RMS(Cart)= 0.00442790 RMS(Int)= 0.00000842 Iteration 2 RMS(Cart)= 0.00001280 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.68D-14 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07446 -0.00001 -0.00002 -0.00001 -0.00003 2.07443 R2 2.07436 -0.00002 -0.00005 -0.00003 -0.00008 2.07428 R3 2.52252 0.00004 0.00013 -0.00001 0.00012 2.52263 R4 2.08833 0.00000 -0.00005 0.00003 -0.00002 2.08831 R5 2.74001 -0.00003 -0.00009 0.00001 -0.00008 2.73993 R6 2.08833 0.00000 -0.00005 0.00003 -0.00002 2.08831 R7 2.52252 0.00004 0.00013 -0.00001 0.00012 2.52263 R8 2.07446 -0.00001 -0.00002 -0.00001 -0.00003 2.07443 R9 2.07436 -0.00002 -0.00005 -0.00003 -0.00008 2.07428 A1 2.00711 0.00002 0.00008 0.00000 0.00008 2.00719 A2 2.14743 -0.00003 -0.00010 -0.00002 -0.00013 2.14730 A3 2.12864 0.00002 0.00003 0.00002 0.00005 2.12869 A4 2.09456 0.00002 -0.00017 0.00000 -0.00018 2.09438 A5 2.18910 -0.00006 -0.00004 0.00001 -0.00003 2.18907 A6 1.99950 0.00004 0.00021 -0.00001 0.00020 1.99971 A7 1.99950 0.00004 0.00021 -0.00001 0.00020 1.99971 A8 2.18910 -0.00006 -0.00004 0.00001 -0.00003 2.18907 A9 2.09456 0.00002 -0.00017 0.00000 -0.00018 2.09438 A10 2.14743 -0.00003 -0.00010 -0.00002 -0.00013 2.14730 A11 2.12864 0.00002 0.00003 0.00002 0.00005 2.12869 A12 2.00711 0.00002 0.00008 0.00000 0.00008 2.00719 D1 -3.13281 0.00001 0.00011 -0.00002 0.00009 -3.13272 D2 0.00050 0.00000 0.00020 0.00000 0.00020 0.00070 D3 0.00446 0.00000 0.00010 0.00001 0.00011 0.00457 D4 3.13777 0.00000 0.00019 0.00003 0.00022 3.13799 D5 -2.89504 -0.00001 -0.00826 -0.00006 -0.00832 -2.90336 D6 0.25444 0.00000 -0.00834 -0.00008 -0.00843 0.24602 D7 0.23867 -0.00001 -0.00817 -0.00004 -0.00822 0.23045 D8 -2.89504 -0.00001 -0.00826 -0.00006 -0.00832 -2.90336 D9 0.00050 0.00000 0.00020 0.00000 0.00020 0.00070 D10 3.13777 0.00000 0.00019 0.00003 0.00022 3.13799 D11 -3.13281 0.00001 0.00011 -0.00002 0.00009 -3.13272 D12 0.00446 0.00000 0.00010 0.00001 0.00011 0.00457 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.009767 0.001800 NO RMS Displacement 0.004427 0.001200 NO Predicted change in Energy=-1.191403D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188433 2.437013 0.201591 2 1 0 0.331695 2.372538 -0.762952 3 1 0 -1.001921 1.713050 0.339333 4 6 0 0.137586 3.321935 1.146385 5 1 0 -0.414819 3.337213 2.103376 6 6 0 1.197649 4.306047 1.046273 7 1 0 1.471604 4.785444 2.003531 8 6 0 1.824784 4.656031 -0.078993 9 1 0 1.587271 4.218435 -1.057324 10 1 0 2.619823 5.412768 -0.089910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097740 0.000000 3 H 1.097660 1.851617 0.000000 4 C 1.334920 2.141168 2.130334 0.000000 5 H 2.116222 3.115079 2.468692 1.105086 0.000000 6 C 2.475480 2.785971 3.472968 1.449908 2.157814 7 H 3.393794 3.843818 4.281061 2.157814 2.380322 8 C 3.009288 2.812731 4.101999 2.475480 3.393794 9 H 2.812731 2.251769 3.864132 2.785971 3.843818 10 H 4.101999 3.864132 5.195112 3.472968 4.281061 6 7 8 9 10 6 C 0.000000 7 H 1.105086 0.000000 8 C 1.334920 2.116222 0.000000 9 H 2.141168 3.115079 1.097740 0.000000 10 H 2.130334 2.468692 1.097660 1.851617 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123232 -1.499589 -0.507219 2 1 0 0.069378 -1.123745 -1.520469 3 1 0 -0.314205 -2.578483 -0.441076 4 6 0 -0.123232 -0.714403 0.572362 5 1 0 -0.315219 -1.147659 1.570684 6 6 0 0.123232 0.714403 0.572362 7 1 0 0.315219 1.147659 1.570684 8 6 0 0.123232 1.499589 -0.507219 9 1 0 -0.069378 1.123745 -1.520469 10 1 0 0.314205 2.578483 -0.441076 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8124168 5.8793261 4.6036907 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0078783749 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= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\i\cisbutadiene_opt+freq_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001760 Ang= -0.20 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 12 J= 8 Cut=1.00D-07 Err=6.88D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487853400669E-01 A.U. after 9 cycles NFock= 8 Conv=0.69D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000537 -0.000000455 -0.000000110 2 1 -0.000000307 0.000000774 0.000000436 3 1 0.000000993 0.000000861 -0.000000270 4 6 0.000000769 -0.000001390 -0.000001738 5 1 -0.000000618 0.000000220 0.000001723 6 6 -0.000000178 0.000000341 -0.000002323 7 1 0.000000118 0.000000669 0.000001714 8 6 0.000000577 0.000000384 -0.000000165 9 1 0.000000125 -0.000000451 0.000000815 10 1 -0.000000941 -0.000000952 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002323 RMS 0.000000899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001804 RMS 0.000000852 Search for a local minimum. Step number 11 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 3 2 4 5 6 7 8 9 10 11 DE= -1.31D-07 DEPred=-1.19D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.67D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00044 0.01517 0.01809 0.02749 0.02945 Eigenvalues --- 0.05104 0.05639 0.09690 0.09910 0.11073 Eigenvalues --- 0.11201 0.12859 0.13692 0.17014 0.19907 Eigenvalues --- 0.39712 0.39753 0.40587 0.41047 0.41740 Eigenvalues --- 0.42070 0.54153 0.75249 0.88590 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-7.33037701D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.17374 -0.23697 0.17550 -0.09833 -0.01394 Iteration 1 RMS(Cart)= 0.00075699 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.21D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 R2 2.07428 0.00000 0.00000 0.00000 0.00000 2.07427 R3 2.52263 0.00000 0.00001 0.00000 0.00000 2.52264 R4 2.08831 0.00000 0.00000 0.00000 0.00001 2.08832 R5 2.73993 0.00000 0.00000 0.00000 -0.00001 2.73992 R6 2.08831 0.00000 0.00000 0.00000 0.00001 2.08832 R7 2.52263 0.00000 0.00001 0.00000 0.00000 2.52264 R8 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 R9 2.07428 0.00000 0.00000 0.00000 0.00000 2.07427 A1 2.00719 0.00000 -0.00001 0.00000 -0.00001 2.00718 A2 2.14730 0.00000 0.00001 0.00000 0.00002 2.14731 A3 2.12869 0.00000 -0.00001 0.00000 -0.00001 2.12868 A4 2.09438 0.00000 -0.00004 0.00001 -0.00003 2.09435 A5 2.18907 0.00000 0.00004 0.00000 0.00004 2.18911 A6 1.99971 0.00000 0.00000 -0.00001 -0.00001 1.99970 A7 1.99971 0.00000 0.00000 -0.00001 -0.00001 1.99970 A8 2.18907 0.00000 0.00004 0.00000 0.00004 2.18911 A9 2.09438 0.00000 -0.00004 0.00001 -0.00003 2.09435 A10 2.14730 0.00000 0.00001 0.00000 0.00002 2.14731 A11 2.12869 0.00000 -0.00001 0.00000 -0.00001 2.12868 A12 2.00719 0.00000 -0.00001 0.00000 -0.00001 2.00718 D1 -3.13272 0.00000 -0.00006 0.00001 -0.00005 -3.13277 D2 0.00070 0.00000 -0.00001 0.00001 0.00000 0.00070 D3 0.00457 0.00000 -0.00003 0.00001 -0.00002 0.00454 D4 3.13799 0.00000 0.00001 0.00001 0.00002 3.13801 D5 -2.90336 0.00000 -0.00136 -0.00004 -0.00140 -2.90476 D6 0.24602 0.00000 -0.00141 -0.00004 -0.00144 0.24457 D7 0.23045 0.00000 -0.00132 -0.00004 -0.00136 0.22910 D8 -2.90336 0.00000 -0.00136 -0.00004 -0.00140 -2.90476 D9 0.00070 0.00000 -0.00001 0.00001 0.00000 0.00070 D10 3.13799 0.00000 0.00001 0.00001 0.00002 3.13801 D11 -3.13272 0.00000 -0.00006 0.00001 -0.00005 -3.13277 D12 0.00457 0.00000 -0.00003 0.00001 -0.00002 0.00454 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001547 0.001800 YES RMS Displacement 0.000757 0.001200 YES Predicted change in Energy=-1.809157D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3349 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1051 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4499 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1051 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3349 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.0035 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0311 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.965 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9992 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.4244 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5749 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.5749 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.4244 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.9992 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.0311 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.965 -DE/DX = 0.0 ! ! A12 A(9,8,10) 115.0035 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4918 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0401 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2617 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.7935 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -166.3501 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 14.0956 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 13.2041 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -166.3501 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0401 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 179.7935 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.4918 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.2617 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188433 2.437013 0.201591 2 1 0 0.331695 2.372538 -0.762952 3 1 0 -1.001921 1.713050 0.339333 4 6 0 0.137586 3.321935 1.146385 5 1 0 -0.414819 3.337213 2.103376 6 6 0 1.197649 4.306047 1.046273 7 1 0 1.471604 4.785444 2.003531 8 6 0 1.824784 4.656031 -0.078993 9 1 0 1.587271 4.218435 -1.057324 10 1 0 2.619823 5.412768 -0.089910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097740 0.000000 3 H 1.097660 1.851617 0.000000 4 C 1.334920 2.141168 2.130334 0.000000 5 H 2.116222 3.115079 2.468692 1.105086 0.000000 6 C 2.475480 2.785971 3.472968 1.449908 2.157814 7 H 3.393794 3.843818 4.281061 2.157814 2.380322 8 C 3.009288 2.812731 4.101999 2.475480 3.393794 9 H 2.812731 2.251769 3.864132 2.785971 3.843818 10 H 4.101999 3.864132 5.195112 3.472968 4.281061 6 7 8 9 10 6 C 0.000000 7 H 1.105086 0.000000 8 C 1.334920 2.116222 0.000000 9 H 2.141168 3.115079 1.097740 0.000000 10 H 2.130334 2.468692 1.097660 1.851617 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123232 -1.499589 -0.507219 2 1 0 0.069378 -1.123745 -1.520469 3 1 0 -0.314205 -2.578483 -0.441076 4 6 0 -0.123232 -0.714403 0.572362 5 1 0 -0.315219 -1.147659 1.570684 6 6 0 0.123232 0.714403 0.572362 7 1 0 0.315219 1.147659 1.570684 8 6 0 0.123232 1.499589 -0.507219 9 1 0 -0.069378 1.123745 -1.520469 10 1 0 0.314205 2.578483 -0.441076 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8124168 5.8793261 4.6036907 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32748 -1.12530 -0.88741 -0.70176 -0.61901 Alpha occ. eigenvalues -- -0.55058 -0.51617 -0.45262 -0.43704 -0.43591 Alpha occ. eigenvalues -- -0.34456 Alpha virt. eigenvalues -- 0.01797 0.08355 0.14490 0.14596 0.15714 Alpha virt. eigenvalues -- 0.16974 0.18687 0.18993 0.20825 0.21069 Alpha virt. eigenvalues -- 0.21956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.208336 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.887834 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887338 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136766 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.879726 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136766 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.879726 0.000000 0.000000 0.000000 8 C 0.000000 4.208336 0.000000 0.000000 9 H 0.000000 0.000000 0.887834 0.000000 10 H 0.000000 0.000000 0.000000 0.887338 Mulliken charges: 1 1 C -0.208336 2 H 0.112166 3 H 0.112662 4 C -0.136766 5 H 0.120274 6 C -0.136766 7 H 0.120274 8 C -0.208336 9 H 0.112166 10 H 0.112662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016492 4 C -0.016492 6 C -0.016492 8 C 0.016492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0353 Tot= 0.0353 N-N= 7.000787837488D+01 E-N=-1.117236747915D+02 KE=-1.339883326597D+01 Symmetry A KE=-7.517109177405D+00 Symmetry B KE=-5.881724088564D+00 1|1| IMPERIAL COLLEGE-CHWS-117|FOpt|RAM1|ZDO|C4H6|SDS111|18-Mar-2014|0 ||# opt=calcfc freq am1 geom=connectivity||Title Card Required||0,1|C, -0.1884332095,2.4370130823,0.2015912632|H,0.3316947303,2.3725377976,-0 .7629519794|H,-1.0019206702,1.7130497245,0.3393332246|C,0.1375859622,3 .3219353352,1.1463852423|H,-0.4148191675,3.3372126643,2.103375689|C,1. 1976492565,4.3060472524,1.0462732321|H,1.4716036844,4.7854439949,2.003 5314386|C,1.824783878,4.6560309881,-0.0789934511|H,1.5872705329,4.2184 349496,-1.0573241319|H,2.619823004,5.4127682363,-0.0899097323||Version =EM64W-G09RevD.01|State=1-A|HF=0.0487853|RMSD=6.924e-009|RMSF=8.994e-0 07|Dipole=0.0019387,-0.0034442,-0.0133279|PG=C02 [X(C4H6)]||@ REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 18 12:41:45 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=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=700000,70=2,71=2,116=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\i\cisbutadiene_opt+freq_AM1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1884332095,2.4370130823,0.2015912632 H,0,0.3316947303,2.3725377976,-0.7629519794 H,0,-1.0019206702,1.7130497245,0.3393332246 C,0,0.1375859622,3.3219353352,1.1463852423 H,0,-0.4148191675,3.3372126643,2.103375689 C,0,1.1976492565,4.3060472524,1.0462732321 H,0,1.4716036844,4.7854439949,2.0035314386 C,0,1.824783878,4.6560309881,-0.0789934511 H,0,1.5872705329,4.2184349496,-1.0573241319 H,0,2.619823004,5.4127682363,-0.0899097323 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0977 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3349 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.1051 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4499 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.1051 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3349 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0977 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0977 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.0035 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.0311 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.965 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.9992 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.4244 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.5749 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.5749 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 125.4244 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.9992 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.0311 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 121.965 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 115.0035 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.4918 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0401 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.2617 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.7935 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -166.3501 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 14.0956 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 13.2041 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -166.3501 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 0.0401 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 179.7935 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -179.4918 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.2617 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188433 2.437013 0.201591 2 1 0 0.331695 2.372538 -0.762952 3 1 0 -1.001921 1.713050 0.339333 4 6 0 0.137586 3.321935 1.146385 5 1 0 -0.414819 3.337213 2.103376 6 6 0 1.197649 4.306047 1.046273 7 1 0 1.471604 4.785444 2.003531 8 6 0 1.824784 4.656031 -0.078993 9 1 0 1.587271 4.218435 -1.057324 10 1 0 2.619823 5.412768 -0.089910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097740 0.000000 3 H 1.097660 1.851617 0.000000 4 C 1.334920 2.141168 2.130334 0.000000 5 H 2.116222 3.115079 2.468692 1.105086 0.000000 6 C 2.475480 2.785971 3.472968 1.449908 2.157814 7 H 3.393794 3.843818 4.281061 2.157814 2.380322 8 C 3.009288 2.812731 4.101999 2.475480 3.393794 9 H 2.812731 2.251769 3.864132 2.785971 3.843818 10 H 4.101999 3.864132 5.195112 3.472968 4.281061 6 7 8 9 10 6 C 0.000000 7 H 1.105086 0.000000 8 C 1.334920 2.116222 0.000000 9 H 2.141168 3.115079 1.097740 0.000000 10 H 2.130334 2.468692 1.097660 1.851617 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123232 -1.499589 -0.507219 2 1 0 0.069378 -1.123745 -1.520469 3 1 0 -0.314205 -2.578483 -0.441076 4 6 0 -0.123232 -0.714403 0.572362 5 1 0 -0.315219 -1.147659 1.570684 6 6 0 0.123232 0.714403 0.572362 7 1 0 0.315219 1.147659 1.570684 8 6 0 0.123232 1.499589 -0.507219 9 1 0 -0.069378 1.123745 -1.520469 10 1 0 0.314205 2.578483 -0.441076 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8124168 5.8793261 4.6036907 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 11 symmetry adapted cartesian basis functions of B symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 11 symmetry adapted basis functions of B symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0078783749 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= 22 RedAO= T EigKep= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Exercises\i\cisbutadiene_opt+freq_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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(RAM1) = 0.487853400667E-01 A.U. after 2 cycles NFock= 1 Conv=0.83D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 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=871930. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. LinEq1: Iter= 0 NonCon= 18 RMS=3.97D-01 Max=3.62D+00 NDo= 18 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=5.36D-02 Max=2.39D-01 NDo= 18 LinEq1: Iter= 2 NonCon= 18 RMS=5.11D-03 Max=2.18D-02 NDo= 18 LinEq1: Iter= 3 NonCon= 18 RMS=4.14D-04 Max=2.27D-03 NDo= 18 LinEq1: Iter= 4 NonCon= 18 RMS=4.25D-05 Max=1.71D-04 NDo= 18 LinEq1: Iter= 5 NonCon= 18 RMS=4.50D-06 Max=2.08D-05 NDo= 18 LinEq1: Iter= 6 NonCon= 18 RMS=6.62D-07 Max=2.77D-06 NDo= 18 LinEq1: Iter= 7 NonCon= 5 RMS=8.51D-08 Max=2.98D-07 NDo= 18 LinEq1: Iter= 8 NonCon= 0 RMS=9.20D-09 Max=3.75D-08 NDo= 18 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 35.27 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) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32748 -1.12530 -0.88741 -0.70176 -0.61901 Alpha occ. eigenvalues -- -0.55058 -0.51617 -0.45262 -0.43704 -0.43591 Alpha occ. eigenvalues -- -0.34456 Alpha virt. eigenvalues -- 0.01797 0.08355 0.14490 0.14596 0.15714 Alpha virt. eigenvalues -- 0.16974 0.18687 0.18993 0.20825 0.21069 Alpha virt. eigenvalues -- 0.21956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.208336 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.887834 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887338 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136766 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.879726 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136766 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.879726 0.000000 0.000000 0.000000 8 C 0.000000 4.208336 0.000000 0.000000 9 H 0.000000 0.000000 0.887834 0.000000 10 H 0.000000 0.000000 0.000000 0.887338 Mulliken charges: 1 1 C -0.208336 2 H 0.112166 3 H 0.112662 4 C -0.136766 5 H 0.120274 6 C -0.136766 7 H 0.120274 8 C -0.208336 9 H 0.112166 10 H 0.112662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016492 4 C -0.016492 6 C -0.016492 8 C 0.016492 APT charges: 1 1 C -0.194397 2 H 0.082553 3 H 0.104439 4 C -0.086214 5 H 0.093619 6 C -0.086214 7 H 0.093619 8 C -0.194397 9 H 0.082553 10 H 0.104439 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007406 4 C 0.007405 6 C 0.007405 8 C -0.007406 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0353 Tot= 0.0353 N-N= 7.000787837488D+01 E-N=-1.117236747920D+02 KE=-1.339883326597D+01 Symmetry A KE=-7.517109177660D+00 Symmetry B KE=-5.881724088306D+00 Exact polarizability: 7.828 4.566 54.550 0.000 0.000 43.442 Approx polarizability: 5.551 2.668 34.370 0.000 0.000 33.525 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.9273 -0.3850 -0.1525 0.1074 1.3335 2.8623 Low frequencies --- 54.0304 304.3302 480.2414 Diagonal vibrational polarizability: 4.1875551 0.3804461 0.5034876 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 B Frequencies -- 54.0304 304.3302 480.2414 Red. masses -- 1.4974 2.5652 1.1706 Frc consts -- 0.0026 0.1400 0.1591 IR Inten -- 0.0255 0.0413 7.6843 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 0.01 0.02 0.23 -0.07 0.04 0.01 0.01 2 1 0.46 -0.07 0.06 0.10 0.47 0.03 -0.36 0.15 -0.02 3 1 -0.11 0.02 -0.01 -0.01 0.22 -0.36 0.53 -0.08 0.00 4 6 -0.12 0.02 -0.01 -0.01 0.00 0.10 -0.07 -0.01 0.03 5 1 -0.48 0.10 -0.05 -0.05 -0.11 0.03 0.21 -0.06 0.06 6 6 0.12 -0.02 -0.01 0.01 0.00 0.10 -0.07 -0.01 -0.03 7 1 0.48 -0.10 -0.05 0.05 0.11 0.03 0.21 -0.06 -0.06 8 6 -0.08 0.02 0.01 -0.02 -0.23 -0.07 0.04 0.01 -0.01 9 1 -0.46 0.07 0.06 -0.10 -0.47 0.03 -0.36 0.15 0.02 10 1 0.11 -0.02 -0.01 0.01 -0.22 -0.36 0.53 -0.08 0.00 4 5 6 B A B Frequencies -- 593.6547 696.4671 942.5292 Red. masses -- 2.0376 1.3089 1.1504 Frc consts -- 0.4231 0.3741 0.6021 IR Inten -- 0.6079 0.2160 39.3133 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.05 -0.01 -0.01 -0.01 -0.02 0.00 0.00 2 1 0.18 0.43 0.21 0.38 -0.10 0.04 -0.26 0.07 -0.02 3 1 -0.14 0.08 -0.36 -0.55 0.08 -0.05 0.19 -0.04 -0.01 4 6 0.00 -0.11 0.17 0.11 -0.02 0.01 0.08 -0.01 0.01 5 1 -0.04 -0.01 0.19 0.13 -0.04 0.00 -0.60 0.13 -0.06 6 6 0.00 -0.11 -0.17 -0.11 0.02 0.01 0.08 -0.01 -0.01 7 1 -0.04 -0.01 -0.19 -0.13 0.04 0.00 -0.60 0.13 0.06 8 6 0.00 0.07 -0.05 0.01 0.01 -0.01 -0.02 0.00 0.00 9 1 0.18 0.43 -0.21 -0.38 0.10 0.04 -0.26 0.07 0.02 10 1 -0.14 0.08 0.36 0.55 -0.08 -0.05 0.19 -0.04 0.01 7 8 9 A A A Frequencies -- 957.6401 996.6816 1052.0918 Red. masses -- 1.3899 1.4289 1.3792 Frc consts -- 0.7510 0.8363 0.8994 IR Inten -- 0.0123 0.6069 1.2126 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 -0.02 -0.01 -0.01 0.00 0.12 -0.02 0.01 2 1 -0.06 -0.35 -0.18 -0.22 0.05 -0.02 -0.49 0.08 -0.06 3 1 -0.03 0.14 0.54 0.02 -0.02 -0.04 -0.47 0.08 -0.06 4 6 0.02 0.06 0.00 0.13 -0.03 0.02 -0.05 0.01 0.00 5 1 -0.06 -0.06 -0.07 -0.64 0.10 -0.08 0.02 0.00 0.00 6 6 -0.02 -0.06 0.00 -0.13 0.03 0.02 0.05 -0.01 0.00 7 1 0.06 0.06 -0.07 0.64 -0.10 -0.08 -0.02 0.00 0.00 8 6 -0.02 -0.11 -0.02 0.01 0.01 0.00 -0.12 0.02 0.01 9 1 0.06 0.35 -0.18 0.22 -0.05 -0.02 0.49 -0.08 -0.06 10 1 0.03 -0.14 0.54 -0.02 0.02 -0.04 0.47 -0.08 -0.06 10 11 12 B B A Frequencies -- 1054.5844 1085.0666 1186.2565 Red. masses -- 1.3376 1.6534 1.4403 Frc consts -- 0.8765 1.1470 1.1942 IR Inten -- 91.6909 2.8013 0.0441 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.02 0.01 -0.02 -0.12 0.03 0.00 0.04 0.05 2 1 -0.49 0.08 -0.07 0.03 0.35 0.18 0.02 0.20 0.10 3 1 -0.47 0.08 -0.05 0.03 -0.13 -0.48 -0.01 0.05 0.05 4 6 -0.03 0.00 0.00 0.01 0.08 -0.09 0.04 0.10 -0.07 5 1 -0.02 0.00 0.00 0.09 0.25 0.01 0.07 0.62 0.17 6 6 -0.03 0.00 0.00 0.01 0.08 0.09 -0.04 -0.10 -0.07 7 1 -0.02 0.00 0.00 0.09 0.25 -0.01 -0.07 -0.62 0.17 8 6 0.12 -0.02 -0.01 -0.02 -0.12 -0.03 0.00 -0.04 0.05 9 1 -0.49 0.08 0.07 0.03 0.35 -0.18 -0.02 -0.20 0.10 10 1 -0.47 0.08 0.05 0.03 -0.13 0.48 0.01 -0.05 0.05 13 14 15 B A B Frequencies -- 1288.1531 1354.9547 1401.6632 Red. masses -- 1.1440 1.4207 1.0908 Frc consts -- 1.1185 1.5368 1.2626 IR Inten -- 0.0458 0.0001 0.8607 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.06 0.01 0.01 -0.07 0.00 0.02 0.03 2 1 -0.01 -0.17 -0.13 -0.03 -0.37 -0.21 -0.06 -0.45 -0.16 3 1 0.01 0.00 -0.03 0.02 -0.02 -0.15 0.05 -0.03 -0.50 4 6 -0.01 -0.04 0.02 -0.02 -0.09 0.07 0.00 0.03 0.04 5 1 0.07 0.59 0.30 0.05 0.42 0.30 -0.02 -0.12 -0.03 6 6 -0.01 -0.04 -0.02 0.02 0.09 0.07 0.00 0.03 -0.04 7 1 0.07 0.59 -0.30 -0.05 -0.42 0.30 -0.02 -0.12 0.03 8 6 0.01 0.00 0.06 -0.01 -0.01 -0.07 0.00 0.02 -0.03 9 1 -0.01 -0.17 0.13 0.03 0.37 -0.21 -0.06 -0.45 0.16 10 1 0.01 0.00 0.03 -0.02 0.02 -0.15 0.05 -0.03 0.50 16 17 18 A B A Frequencies -- 1449.4674 1836.1661 1867.6925 Red. masses -- 1.4063 7.6939 9.5348 Frc consts -- 1.7408 15.2834 19.5961 IR Inten -- 4.0984 0.7166 0.3924 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.08 0.00 -0.22 -0.30 0.00 0.22 0.29 2 1 0.05 0.41 0.11 0.05 0.16 -0.16 -0.04 -0.15 0.16 3 1 -0.06 0.01 0.52 -0.05 -0.20 0.10 0.03 0.19 -0.01 4 6 -0.02 -0.10 0.02 0.01 0.25 0.33 -0.03 -0.42 -0.29 5 1 0.01 0.09 0.10 -0.07 -0.29 0.06 0.03 0.01 -0.15 6 6 0.02 0.10 0.02 0.01 0.25 -0.33 0.03 0.42 -0.29 7 1 -0.01 -0.09 0.10 -0.07 -0.29 -0.06 -0.03 -0.01 -0.15 8 6 0.00 0.04 -0.08 0.00 -0.22 0.30 0.00 -0.22 0.29 9 1 -0.05 -0.41 0.11 0.05 0.16 0.16 0.04 0.15 0.16 10 1 0.06 -0.01 0.52 -0.05 -0.20 -0.10 -0.03 -0.19 -0.01 19 20 21 B A B Frequencies -- 3142.4575 3150.0377 3178.5230 Red. masses -- 1.0756 1.0807 1.1033 Frc consts -- 6.2582 6.3181 6.5674 IR Inten -- 0.3609 15.3547 9.1761 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.01 -0.02 0.02 0.01 0.05 -0.04 2 1 -0.03 -0.06 0.18 0.04 0.08 -0.23 -0.08 -0.14 0.44 3 1 -0.02 -0.13 0.00 0.03 0.20 0.00 -0.08 -0.46 0.01 4 6 -0.01 -0.02 0.05 0.01 0.01 -0.05 0.00 0.01 -0.02 5 1 0.12 0.26 -0.60 -0.11 -0.25 0.57 -0.04 -0.09 0.22 6 6 -0.01 -0.02 -0.05 -0.01 -0.01 -0.05 0.00 0.01 0.02 7 1 0.12 0.26 0.60 0.11 0.25 0.57 -0.04 -0.09 -0.22 8 6 0.00 0.01 0.01 0.01 0.02 0.02 0.01 0.05 0.04 9 1 -0.03 -0.06 -0.18 -0.04 -0.08 -0.23 -0.08 -0.14 -0.44 10 1 -0.02 -0.13 0.00 -0.03 -0.20 0.00 -0.08 -0.46 -0.01 22 23 24 A B A Frequencies -- 3180.4323 3214.1210 3215.5146 Red. masses -- 1.1038 1.0541 1.0533 Frc consts -- 6.5785 6.4156 6.4165 IR Inten -- 20.1337 41.3137 17.8647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.04 0.00 0.03 0.04 0.00 -0.03 -0.03 2 1 0.08 0.14 -0.43 0.09 0.18 -0.45 -0.08 -0.17 0.44 3 1 0.07 0.42 -0.01 -0.09 -0.50 0.04 0.09 0.51 -0.04 4 6 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.06 0.12 -0.29 0.01 0.01 -0.03 0.00 -0.01 0.02 6 6 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 -0.12 -0.29 0.01 0.01 0.03 0.00 0.01 0.02 8 6 0.01 0.05 0.04 0.00 0.03 -0.04 0.00 0.03 -0.03 9 1 -0.08 -0.14 -0.43 0.09 0.18 0.45 0.08 0.17 0.44 10 1 -0.07 -0.42 -0.01 -0.09 -0.50 -0.04 -0.09 -0.51 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 86.71464 306.96396 392.02052 X 0.10293 0.00000 0.99469 Y 0.99469 0.00000 -0.10293 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.99884 0.28216 0.22094 Rotational constants (GHZ): 20.81242 5.87933 4.60369 Zero-point vibrational energy 225392.9 (Joules/Mol) 53.87021 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 77.74 437.86 690.96 854.14 1002.06 (Kelvin) 1356.09 1377.83 1434.00 1513.72 1517.31 1561.17 1706.76 1853.36 1949.48 2016.68 2085.46 2641.83 2687.19 4521.29 4532.20 4573.18 4575.93 4624.40 4626.40 Zero-point correction= 0.085848 (Hartree/Particle) Thermal correction to Energy= 0.090705 Thermal correction to Enthalpy= 0.091649 Thermal correction to Gibbs Free Energy= 0.059066 Sum of electronic and zero-point Energies= 0.134633 Sum of electronic and thermal Energies= 0.139490 Sum of electronic and thermal Enthalpies= 0.140435 Sum of electronic and thermal Free Energies= 0.107852 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.918 15.695 68.577 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.483 Vibrational 55.141 9.734 8.210 Vibration 1 0.596 1.976 4.664 Vibration 2 0.695 1.665 1.393 Vibration 3 0.837 1.294 0.709 Vibration 4 0.951 1.045 0.461 Q Log10(Q) Ln(Q) Total Bot 0.678293D-27 -27.168582 -62.557973 Total V=0 0.208212D+13 12.318505 28.364407 Vib (Bot) 0.237544D-38 -38.624255 -88.935634 Vib (Bot) 1 0.382450D+01 0.582574 1.341427 Vib (Bot) 2 0.623371D+00 -0.205253 -0.472613 Vib (Bot) 3 0.348183D+00 -0.458192 -1.055027 Vib (Bot) 4 0.253166D+00 -0.596594 -1.373708 Vib (V=0) 0.729177D+01 0.862833 1.986746 Vib (V=0) 1 0.435704D+01 0.639192 1.471793 Vib (V=0) 2 0.129912D+01 0.113649 0.261687 Vib (V=0) 3 0.110929D+01 0.045044 0.103718 Vib (V=0) 4 0.106044D+01 0.025486 0.058684 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.182836D+05 4.262061 9.813757 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000537 -0.000000456 -0.000000109 2 1 -0.000000307 0.000000774 0.000000436 3 1 0.000000992 0.000000861 -0.000000270 4 6 0.000000768 -0.000001389 -0.000001739 5 1 -0.000000618 0.000000220 0.000001723 6 6 -0.000000178 0.000000340 -0.000002323 7 1 0.000000118 0.000000669 0.000001714 8 6 0.000000577 0.000000385 -0.000000165 9 1 0.000000125 -0.000000451 0.000000815 10 1 -0.000000941 -0.000000953 -0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002323 RMS 0.000000899 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001804 RMS 0.000000852 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 --- 0.00040 0.01998 0.02176 0.02722 0.02805 Eigenvalues --- 0.04942 0.04995 0.09815 0.09992 0.11314 Eigenvalues --- 0.11626 0.12273 0.12500 0.15963 0.19624 Eigenvalues --- 0.35400 0.35417 0.35923 0.35956 0.37608 Eigenvalues --- 0.37615 0.52593 0.81960 0.84157 Angle between quadratic step and forces= 74.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00082600 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.23D-14 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 R2 2.07428 0.00000 0.00000 0.00000 0.00000 2.07427 R3 2.52263 0.00000 0.00000 0.00000 0.00000 2.52264 R4 2.08831 0.00000 0.00000 0.00001 0.00001 2.08832 R5 2.73993 0.00000 0.00000 -0.00001 -0.00001 2.73992 R6 2.08831 0.00000 0.00000 0.00001 0.00001 2.08832 R7 2.52263 0.00000 0.00000 0.00000 0.00000 2.52264 R8 2.07443 0.00000 0.00000 0.00000 0.00000 2.07443 R9 2.07428 0.00000 0.00000 0.00000 0.00000 2.07427 A1 2.00719 0.00000 0.00000 -0.00001 -0.00001 2.00718 A2 2.14730 0.00000 0.00000 0.00002 0.00002 2.14731 A3 2.12869 0.00000 0.00000 -0.00001 -0.00001 2.12868 A4 2.09438 0.00000 0.00000 -0.00003 -0.00003 2.09435 A5 2.18907 0.00000 0.00000 0.00004 0.00004 2.18911 A6 1.99971 0.00000 0.00000 -0.00001 -0.00001 1.99970 A7 1.99971 0.00000 0.00000 -0.00001 -0.00001 1.99970 A8 2.18907 0.00000 0.00000 0.00004 0.00004 2.18911 A9 2.09438 0.00000 0.00000 -0.00003 -0.00003 2.09435 A10 2.14730 0.00000 0.00000 0.00002 0.00002 2.14731 A11 2.12869 0.00000 0.00000 -0.00001 -0.00001 2.12868 A12 2.00719 0.00000 0.00000 -0.00001 -0.00001 2.00718 D1 -3.13272 0.00000 0.00000 -0.00005 -0.00005 -3.13278 D2 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D3 0.00457 0.00000 0.00000 -0.00003 -0.00003 0.00454 D4 3.13799 0.00000 0.00000 0.00002 0.00002 3.13801 D5 -2.90336 0.00000 0.00000 -0.00152 -0.00152 -2.90488 D6 0.24602 0.00000 0.00000 -0.00157 -0.00157 0.24444 D7 0.23045 0.00000 0.00000 -0.00148 -0.00148 0.22898 D8 -2.90336 0.00000 0.00000 -0.00152 -0.00152 -2.90488 D9 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D10 3.13799 0.00000 0.00000 0.00002 0.00002 3.13801 D11 -3.13272 0.00000 0.00000 -0.00005 -0.00005 -3.13278 D12 0.00457 0.00000 0.00000 -0.00003 -0.00003 0.00454 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001696 0.001800 YES RMS Displacement 0.000826 0.001200 YES Predicted change in Energy=-1.940420D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3349 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1051 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4499 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1051 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3349 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.0035 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0311 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.965 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9992 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.4244 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5749 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.5749 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.4244 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.9992 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.0311 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.965 -DE/DX = 0.0 ! ! A12 A(9,8,10) 115.0035 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4918 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0401 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2617 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.7935 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -166.3501 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 14.0956 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 13.2041 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -166.3501 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0401 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 179.7935 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.4918 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.2617 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-117|Freq|RAM1|ZDO|C4H6|SDS111|18-Mar-2014|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,-0.1884332095,2.4370130823,0.2015912632|H,0.3316 947303,2.3725377976,-0.7629519794|H,-1.0019206702,1.7130497245,0.33933 32246|C,0.1375859622,3.3219353352,1.1463852423|H,-0.4148191675,3.33721 26643,2.103375689|C,1.1976492565,4.3060472524,1.0462732321|H,1.4716036 844,4.7854439949,2.0035314386|C,1.824783878,4.6560309881,-0.0789934511 |H,1.5872705329,4.2184349496,-1.0573241319|H,2.619823004,5.4127682363, -0.0899097323||Version=EM64W-G09RevD.01|State=1-A|HF=0.0487853|RMSD=8. 340e-010|RMSF=8.994e-007|ZeroPoint=0.0858476|Thermal=0.0907051|Dipole= 0.0019387,-0.0034442,-0.0133279|DipoleDeriv=-0.2105447,0.0499123,-0.04 77336,0.0424904,-0.2306512,0.0427467,-0.0524586,0.0437145,-0.1419952,0 .0620494,-0.0903359,0.0081113,-0.0555836,0.0851718,-0.0202433,0.053581 4,0.0291947,0.1004372,0.1276883,0.02119,0.0482748,0.0007964,0.1392097, -0.0156037,0.0155615,-0.0449508,0.0464179,-0.0428419,0.0710617,-0.0707 072,0.054672,-0.0905827,-0.0216815,-0.0892898,-0.0670755,-0.1252169,0. 0859868,-0.0681515,-0.0263063,-0.0529397,0.0741168,-0.0284365,0.007334 3,-0.0055406,0.1207531,-0.0833701,0.0833553,0.0489619,0.0905817,-0.048 3082,0.0138275,0.0699124,0.0605544,-0.1269631,0.0748701,-0.0510682,0.0 468055,-0.0604194,0.0921402,0.028866,0.0116504,0.0051176,0.1138464,-0. 2237545,0.0620338,-0.0100315,0.0577976,-0.2376885,0.0318665,-0.0022939 ,0.0325945,-0.1217482,0.0712344,-0.0751041,0.0256135,-0.080791,0.07390 53,0.0097784,-0.0273676,-0.0438875,0.1025186,0.1386795,-0.0028941,-0.0 229887,0.0033975,0.142686,-0.0411196,0.0133688,-0.0097212,0.0319504|Po lar=30.0692139,22.3108664,34.8430044,-7.7107586,5.467549,40.907615|Hyp erPolar=2.6832869,-0.1334514,-1.6780919,-4.8375257,-6.1035449,-5.31529 69,-5.2737625,-0.7923618,4.592874,9.9141553|PG=C02 [X(C4H6)]|NImag=0|| 0.41356814,0.25528092,0.56247723,-0.04031911,0.29743031,0.69547322,-0. 10481188,0.00997571,0.11635295,0.10636608,0.00842198,-0.04178508,-0.01 087187,0.00175479,0.04046359,0.11377678,-0.01285296,-0.25271869,-0.135 38342,0.02625619,0.28948517,-0.19376290,-0.13524184,0.02557047,-0.0110 8374,-0.01332481,0.01053510,0.20952029,-0.13342675,-0.15996740,0.02376 577,-0.00671959,0.00317008,0.00185672,0.16561581,0.17691800,0.02863954 ,0.02686053,-0.04459994,0.02160562,0.01283330,-0.00558625,-0.03291384, -0.01633338,0.04980660,-0.10194866,-0.09508343,-0.08687575,0.00780293, 0.00724936,0.01071893,-0.00700188,-0.02313187,-0.01746103,0.46822315,- 0.09780937,-0.31858222,-0.26915634,-0.00163122,-0.00090349,-0.01246726 ,-0.01476261,-0.02071251,-0.01995509,0.29472851,0.60366807,-0.09294986 ,-0.27559665,-0.36701026,-0.00292641,-0.02603528,-0.03101612,-0.003656 24,-0.00554680,0.00145427,-0.04813185,0.28128982,0.71669479,0.00711971 ,-0.00025738,-0.00056896,0.00364246,-0.00455558,0.00159723,-0.00135192 ,0.00165340,-0.00142320,-0.10741314,0.00489582,0.11326590,0.11754651,0 .00655294,-0.00107083,-0.02479031,-0.00460102,0.00244919,-0.00366723,0 .00173433,-0.00190106,0.00054911,0.00516912,-0.03915406,-0.00078914,0. 01239422,0.04296613,0.01127698,-0.01243238,-0.03298362,0.00146146,-0.0 0364645,0.00038731,-0.00129774,0.00060934,-0.00063424,0.11300012,-0.00 197788,-0.23858673,-0.13644442,0.01293780,0.27576810,-0.01786077,-0.03 286435,-0.01816098,-0.00167205,0.00191125,-0.00137742,0.00415490,-0.00 427756,0.00222137,-0.22212684,-0.13368937,0.02141840,-0.01698013,-0.01 870556,0.01225838,0.51144157,-0.03526207,-0.03943238,-0.01930427,0.002 27278,-0.00210628,0.00110700,-0.00443651,0.00305181,-0.00394769,-0.139 89794,-0.19757700,0.01984786,-0.01122194,-0.00136137,0.00482326,0.3043 8102,0.43297347,-0.01904972,-0.02042908,0.00530158,-0.00138661,0.00121 548,-0.00092121,0.00196459,-0.00454031,-0.00038633,0.00540082,0.005621 80,-0.07263634,0.02311231,0.01587017,-0.00496146,-0.20595888,-0.032509 08,0.84417097,-0.00181999,-0.00217012,0.00070531,0.00005209,0.00004860 ,0.00010111,-0.00008377,-0.00030864,-0.00041511,-0.00856085,-0.0198463 1,-0.01770683,-0.00077017,-0.00073482,-0.00027613,-0.05769776,-0.02511 096,-0.05785858,0.06049448,-0.00210696,-0.00064264,0.00080518,-0.00009 581,0.00019522,-0.00000590,0.00030018,-0.00065277,-0.00011325,-0.01800 983,-0.01384751,-0.01922089,-0.00056246,-0.00032849,-0.00001260,-0.024 43771,-0.09015254,-0.10041808,0.04827486,0.09553867,0.00033880,0.00036 991,0.00013995,0.00004275,0.00000465,-0.00002545,-0.00008383,0.0001246 0,0.00004018,-0.00539358,-0.00735254,-0.00089460,0.00025840,0.00022266 ,0.00041465,-0.05783741,-0.09936703,-0.23730363,0.05933587,0.11523701, 0.28024758,-0.00000299,0.00047549,0.00305337,-0.00014842,-0.00050035,0 .00010736,-0.00025927,0.00045063,-0.00014340,-0.03112975,-0.02963263,0 .02869434,-0.00166822,-0.00192930,0.00009761,-0.19103079,-0.07563685,0 .22827177,0.00669524,-0.00044490,0.00100510,0.45861414,-0.00145210,-0. 00086748,0.00157789,-0.00021444,-0.00057213,0.00009861,-0.00006441,0.0 0023929,0.00005692,-0.02834552,-0.01558366,0.02574064,-0.00227276,-0.0 0125490,-0.00034954,-0.07795934,-0.10724735,0.12398000,0.00277787,0.00 730844,-0.00986637,0.26733643,0.37747674,-0.00164122,-0.00333352,-0.00 365997,-0.00018286,-0.00038148,0.00027985,-0.00013070,-0.00000167,-0.0 0009110,0.02685338,0.02407983,-0.00527816,-0.00016383,-0.00072566,0.00 060045,0.22209340,0.11748101,-0.48926302,0.01377812,0.00301342,-0.0409 3842,-0.20533570,-0.04243618,0.83542772,-0.00019192,-0.00014215,0.0001 7115,-0.00038102,-0.00087121,-0.00012288,0.00022580,-0.00012678,0.0000 7291,-0.00201001,0.00263106,-0.00034876,0.00008104,-0.00008121,0.00003 059,0.00664989,0.00252721,0.01608340,0.00344682,-0.00493808,0.00239925 ,-0.05515890,-0.02261920,-0.05666101,0.05076020,-0.00064809,-0.0003008 0,0.00053657,-0.00064699,-0.00112335,-0.00012251,-0.00008414,0.0002054 6,-0.00021404,0.00235261,-0.00246025,0.00046497,0.00001496,0.00013767, -0.00009605,-0.00013839,0.00847251,0.00506352,-0.00495892,0.00438198,- 0.00015023,-0.02216816,-0.08624189,-0.09962219,0.03883921,0.08419499,0 .00008556,0.00017166,0.00005203,0.00034868,0.00058116,0.00014853,0.000 09287,0.00003263,-0.00001857,-0.00019257,0.00066654,-0.00022928,-0.000 08994,-0.00012049,0.00000314,0.00083200,-0.00940854,-0.03923908,0.0022 5712,-0.00013303,-0.00134983,-0.05379989,-0.09748070,-0.25791487,0.054 88817,0.11240454,0.30135964,-0.00028864,0.00002714,0.00007159,0.000233 48,-0.00013407,0.00004721,-0.00035754,0.00027136,-0.00018283,0.0041651 3,-0.00488383,0.00234127,-0.00020621,0.00020132,-0.00010684,-0.0148779 6,-0.01761467,0.00942092,-0.00175612,0.00202070,-0.00006537,-0.1859110 1,-0.13718661,0.00139040,-0.00342197,-0.01256210,-0.00442200,0.2024208 1,0.00044928,0.00017173,0.00000689,-0.00009437,0.00021237,-0.00020277, 0.00026422,-0.00035109,0.00026372,-0.00503104,0.00515278,-0.00015456,- 0.00008809,-0.00048253,0.00014463,-0.01421998,-0.00662074,0.00614556,0 .00202856,-0.00180062,0.00077737,-0.13795050,-0.17325677,0.00192649,-0 .01521906,-0.00726620,-0.00671378,0.16986102,0.18424081,-0.00015790,-0 .00018802,0.00000583,0.00006794,0.00004433,-0.00003316,-0.00008076,0.0 0003325,0.00001523,0.00208146,-0.00074888,-0.00249752,0.00045656,0.000 51314,-0.00000762,0.02451122,0.02127746,-0.00476141,0.00007898,0.00084 822,-0.00033047,-0.00195031,-0.00132118,-0.03916246,-0.01651282,-0.018 26468,-0.00281174,-0.00849439,-0.00219363,0.04958327||0.00000054,0.000 00046,0.00000011,0.00000031,-0.00000077,-0.00000044,-0.00000099,-0.000 00086,0.00000027,-0.00000077,0.00000139,0.00000174,0.00000062,-0.00000 022,-0.00000172,0.00000018,-0.00000034,0.00000232,-0.00000012,-0.00000 067,-0.00000171,-0.00000058,-0.00000038,0.00000016,-0.00000012,0.00000 045,-0.00000082,0.00000094,0.00000095,0.00000008|||@ REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 18 12:41:48 2014.