Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5068. 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 14-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_opt.c hk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt=(noeigen,tight) am1 geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/7=10,11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/7=10,11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.77 0.62594 H 0. 1.305 1.55259 C 0. 1.4476 -0.5477 H 0. 2.5176 -0.5477 H 0. 0.9126 -1.47434 C 0. -0.77 0.62594 H 0. -1.305 1.55259 C 0. -1.4476 -0.5477 H 0. -0.9126 -1.47434 H 0. -2.5176 -0.5477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A8 A(1,6,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.0 estimate D2E/DX2 ! ! A11 A(6,8,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,8,10) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 0.0 estimate D2E/DX2 ! ! D9 D(1,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(1,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.770000 0.625940 2 1 0 0.000000 1.305000 1.552587 3 6 0 0.000000 1.447600 -0.547698 4 1 0 0.000000 2.517600 -0.547698 5 1 0 0.000000 0.912600 -1.474345 6 6 0 0.000000 -0.770000 0.625940 7 1 0 0.000000 -1.305000 1.552587 8 6 0 0.000000 -1.447600 -0.547698 9 1 0 0.000000 -0.912600 -1.474345 10 1 0 0.000000 -2.517600 -0.547698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.105120 0.000000 4 H 2.105120 2.425200 1.070000 0.000000 5 H 2.105120 3.052261 1.070000 1.853294 0.000000 6 C 1.540000 2.272510 2.509019 3.490808 2.691159 7 H 2.272510 2.610000 3.462370 4.361590 3.752342 8 C 2.509019 3.462370 2.895200 3.965200 2.535590 9 H 2.691159 3.752342 2.535590 3.553160 1.825200 10 H 3.490808 4.361590 3.965200 5.035200 3.553160 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 C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.770000 0.625940 2 1 0 0.000000 1.305000 1.552587 3 6 0 0.000000 1.447600 -0.547698 4 1 0 0.000000 2.517600 -0.547698 5 1 0 0.000000 0.912600 -1.474345 6 6 0 0.000000 -0.770000 0.625940 7 1 0 0.000000 -1.305000 1.552587 8 6 0 0.000000 -1.447600 -0.547698 9 1 0 0.000000 -0.912600 -1.474345 10 1 0 0.000000 -2.517600 -0.547698 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1204517 6.1325016 4.6432668 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1021267722 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= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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=3 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) = 0.635356581211E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. 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 4.138881 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.872564 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.218153 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.885508 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.884894 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 C 0.000000 0.000000 0.000000 0.000000 4 H 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 -0.138881 2 H 0.127436 3 C -0.218153 4 H 0.114492 5 H 0.115106 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 3 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= 7.010212677219D+01 E-N=-1.119049542035D+02 KE=-1.339283482628D+01 Symmetry A1 KE=-6.882769559175D+00 Symmetry A2 KE=-6.311990984567D-01 Symmetry B1 KE=-7.622110897370D-01 Symmetry B2 KE=-5.116655078914D+00 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 0.000000000 -0.057032013 -0.039625099 2 1 0.000000000 0.001541169 0.019819287 3 6 0.000000000 -0.023589700 0.045335870 4 1 0.000000000 0.019114625 -0.004675852 5 1 0.000000000 -0.000015296 -0.020854206 6 6 0.000000000 0.057032013 -0.039625099 7 1 0.000000000 -0.001541169 0.019819287 8 6 0.000000000 0.023589700 0.045335870 9 1 0.000000000 0.000015296 -0.020854206 10 1 0.000000000 -0.019114625 -0.004675852 ------------------------------------------------------------------- Cartesian Forces: Max 0.057032013 RMS 0.024016555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059981216 RMS 0.016348077 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.01459 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-2.86228109D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.949 Iteration 1 RMS(Cart)= 0.12637616 RMS(Int)= 0.00625365 Iteration 2 RMS(Cart)= 0.00876064 RMS(Int)= 0.00003017 Iteration 3 RMS(Cart)= 0.00004869 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.91D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01793 0.00000 0.04246 0.04246 2.06447 R2 2.56096 -0.01940 0.00000 -0.03242 -0.03242 2.52854 R3 2.91018 -0.05998 0.00000 -0.18144 -0.18144 2.72874 R4 2.02201 0.01911 0.00000 0.04526 0.04526 2.06726 R5 2.02201 0.01807 0.00000 0.04278 0.04278 2.06479 R6 2.02201 0.01793 0.00000 0.04246 0.04246 2.06447 R7 2.56096 -0.01940 0.00000 -0.03242 -0.03242 2.52854 R8 2.02201 0.01807 0.00000 0.04278 0.04278 2.06479 R9 2.02201 0.01911 0.00000 0.04526 0.04526 2.06726 A1 2.09440 -0.00322 0.00000 -0.00177 -0.00177 2.09262 A2 2.09440 -0.02056 0.00000 -0.08903 -0.08903 2.00537 A3 2.09440 0.02378 0.00000 0.09080 0.09080 2.18520 A4 2.09440 -0.00072 0.00000 -0.00360 -0.00360 2.09079 A5 2.09440 0.01089 0.00000 0.05479 0.05479 2.14918 A6 2.09440 -0.01017 0.00000 -0.05118 -0.05118 2.04321 A7 2.09440 -0.02056 0.00000 -0.08903 -0.08903 2.00537 A8 2.09440 0.02378 0.00000 0.09080 0.09080 2.18520 A9 2.09440 -0.00322 0.00000 -0.00177 -0.00177 2.09262 A10 2.09440 0.01089 0.00000 0.05479 0.05479 2.14918 A11 2.09440 -0.00072 0.00000 -0.00360 -0.00360 2.09079 A12 2.09440 -0.01017 0.00000 -0.05118 -0.05118 2.04321 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.059981 0.000015 NO RMS Force 0.016348 0.000010 NO Maximum Displacement 0.335369 0.000060 NO RMS Displacement 0.130858 0.000040 NO Predicted change in Energy=-1.556256D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.721994 0.562053 2 1 0 0.000000 1.181947 1.552979 3 6 0 0.000000 1.493334 -0.531289 4 1 0 0.000000 2.582411 -0.428169 5 1 0 0.000000 1.090070 -1.546786 6 6 0 0.000000 -0.721994 0.562053 7 1 0 0.000000 -1.181947 1.552979 8 6 0 0.000000 -1.493334 -0.531289 9 1 0 0.000000 -1.090070 -1.546786 10 1 0 0.000000 -2.582411 -0.428169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092470 0.000000 3 C 1.338043 2.107400 0.000000 4 H 2.107532 2.426159 1.093949 0.000000 5 H 2.140719 3.101126 1.092637 1.865043 0.000000 6 C 1.443988 2.146375 2.470440 3.449585 2.780427 7 H 2.146375 2.363893 3.391356 4.253861 3.843254 8 C 2.470440 3.391356 2.986667 4.077049 2.775826 9 H 2.780427 3.843254 2.775826 3.839065 2.180140 10 H 3.449585 4.253861 4.077049 5.164822 3.839065 6 7 8 9 10 6 C 0.000000 7 H 1.092470 0.000000 8 C 1.338043 2.107400 0.000000 9 H 2.140719 3.101126 1.092637 0.000000 10 H 2.107532 2.426159 1.093949 1.865043 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.721994 0.577879 2 1 0 0.000000 1.181947 1.568805 3 6 0 0.000000 1.493334 -0.515463 4 1 0 0.000000 2.582411 -0.412343 5 1 0 0.000000 1.090070 -1.530960 6 6 0 0.000000 -0.721994 0.577879 7 1 0 0.000000 -1.181947 1.568805 8 6 0 0.000000 -1.493334 -0.515463 9 1 0 0.000000 -1.090070 -1.530960 10 1 0 0.000000 -2.582411 -0.412343 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7044802 5.9677711 4.6325148 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1509404283 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= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_opt.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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= 10 J= 3 Cut=1.00D-07 Err=1.92D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.493878246610E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-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 0.000000000 0.001228275 -0.009514475 2 1 0.000000000 0.003667636 0.007821902 3 6 0.000000000 -0.001807084 0.007900470 4 1 0.000000000 0.003369334 -0.003407781 5 1 0.000000000 0.000625205 -0.002800116 6 6 0.000000000 -0.001228275 -0.009514475 7 1 0.000000000 -0.003667636 0.007821902 8 6 0.000000000 0.001807084 0.007900470 9 1 0.000000000 -0.000625205 -0.002800116 10 1 0.000000000 -0.003369334 -0.003407781 ------------------------------------------------------------------- Cartesian Forces: Max 0.009514475 RMS 0.004191638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008639015 RMS 0.003002066 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= -1.41D-02 DEPred=-1.56D-02 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.09D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01514 0.01514 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15409 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16544 0.22000 0.22023 Eigenvalues --- 0.33248 0.35067 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38494 0.53930 0.54305 RFO step: Lambda=-1.09518381D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.02570. Iteration 1 RMS(Cart)= 0.01992406 RMS(Int)= 0.00008432 Iteration 2 RMS(Cart)= 0.00010118 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.28D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06447 0.00864 0.00109 0.02416 0.02525 2.08972 R2 2.52854 -0.00012 -0.00083 -0.00059 -0.00143 2.52711 R3 2.72874 0.00708 -0.00466 0.02370 0.01903 2.74778 R4 2.06726 0.00303 0.00116 0.00879 0.00995 2.07722 R5 2.06479 0.00237 0.00110 0.00695 0.00805 2.07283 R6 2.06447 0.00864 0.00109 0.02416 0.02525 2.08972 R7 2.52854 -0.00012 -0.00083 -0.00059 -0.00143 2.52711 R8 2.06479 0.00237 0.00110 0.00695 0.00805 2.07283 R9 2.06726 0.00303 0.00116 0.00879 0.00995 2.07722 A1 2.09262 -0.00091 -0.00005 -0.00436 -0.00441 2.08821 A2 2.00537 -0.00084 -0.00229 -0.00446 -0.00675 1.99862 A3 2.18520 0.00174 0.00233 0.00882 0.01115 2.19635 A4 2.09079 0.00400 -0.00009 0.02546 0.02536 2.11616 A5 2.14918 -0.00033 0.00141 -0.00179 -0.00038 2.14880 A6 2.04321 -0.00367 -0.00132 -0.02366 -0.02498 2.01823 A7 2.00537 -0.00084 -0.00229 -0.00446 -0.00675 1.99862 A8 2.18520 0.00174 0.00233 0.00882 0.01115 2.19635 A9 2.09262 -0.00091 -0.00005 -0.00436 -0.00441 2.08821 A10 2.14918 -0.00033 0.00141 -0.00179 -0.00038 2.14880 A11 2.09079 0.00400 -0.00009 0.02546 0.02536 2.11616 A12 2.04321 -0.00367 -0.00132 -0.02366 -0.02498 2.01823 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008639 0.000015 NO RMS Force 0.003002 0.000010 NO Maximum Displacement 0.049460 0.000060 NO RMS Displacement 0.019877 0.000040 NO Predicted change in Energy=-5.610426D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.727030 0.558099 2 1 0 0.000000 1.185832 1.564264 3 6 0 0.000000 1.510075 -0.525959 4 1 0 0.000000 2.605759 -0.437901 5 1 0 0.000000 1.116243 -1.549716 6 6 0 0.000000 -0.727030 0.558099 7 1 0 0.000000 -1.185832 1.564264 8 6 0 0.000000 -1.510075 -0.525959 9 1 0 0.000000 -1.116243 -1.549716 10 1 0 0.000000 -2.605759 -0.437901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105833 0.000000 3 C 1.337289 2.115222 0.000000 4 H 2.126414 2.454558 1.099217 0.000000 5 H 2.143448 3.114757 1.096897 1.858706 0.000000 6 C 1.454060 2.161344 2.485925 3.478433 2.800096 7 H 2.161344 2.371664 3.411296 4.287753 3.872520 8 C 2.485925 3.411296 3.020150 4.116776 2.818798 9 H 2.800096 3.872520 2.818798 3.884511 2.232485 10 H 3.478433 4.287753 4.116776 5.211518 3.884511 6 7 8 9 10 6 C 0.000000 7 H 1.105833 0.000000 8 C 1.337289 2.115222 0.000000 9 H 2.143448 3.114757 1.096897 0.000000 10 H 2.126414 2.454558 1.099217 1.858706 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.727030 0.573466 2 1 0 0.000000 1.185832 1.579631 3 6 0 0.000000 1.510075 -0.510591 4 1 0 0.000000 2.605759 -0.422534 5 1 0 0.000000 1.116243 -1.534348 6 6 0 0.000000 -0.727030 0.573466 7 1 0 0.000000 -1.185832 1.579631 8 6 0 0.000000 -1.510075 -0.510591 9 1 0 0.000000 -1.116243 -1.534348 10 1 0 0.000000 -2.605759 -0.422534 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8198343 5.8462013 4.5644933 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9308057423 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= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_opt.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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= 10 J= 5 Cut=1.00D-07 Err=5.86D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488720674863E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-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 0.000000000 -0.002775791 -0.002212116 2 1 0.000000000 -0.000536251 -0.000389078 3 6 0.000000000 -0.001724761 0.003935901 4 1 0.000000000 -0.000935081 -0.001136040 5 1 0.000000000 0.000382798 -0.000198667 6 6 0.000000000 0.002775791 -0.002212116 7 1 0.000000000 0.000536251 -0.000389078 8 6 0.000000000 0.001724761 0.003935901 9 1 0.000000000 -0.000382798 -0.000198667 10 1 0.000000000 0.000935081 -0.001136040 ------------------------------------------------------------------- Cartesian Forces: Max 0.003935901 RMS 0.001502320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005589085 RMS 0.001427872 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.16D-04 DEPred=-5.61D-04 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 6.99D-02 DXNew= 8.4853D-01 2.0963D-01 Trust test= 9.19D-01 RLast= 6.99D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01515 0.01515 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.11517 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16524 0.22000 0.24217 Eigenvalues --- 0.31171 0.36992 0.37230 0.37230 0.37230 Eigenvalues --- 0.37825 0.42626 0.53930 0.61155 RFO step: Lambda=-1.84523042D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.06278. Iteration 1 RMS(Cart)= 0.01199576 RMS(Int)= 0.00006181 Iteration 2 RMS(Cart)= 0.00005999 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.13D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08972 -0.00058 -0.00159 0.00490 0.00331 2.09303 R2 2.52711 -0.00344 0.00009 -0.00649 -0.00640 2.52071 R3 2.74778 -0.00559 -0.00119 -0.01345 -0.01464 2.73313 R4 2.07722 -0.00102 -0.00062 -0.00022 -0.00084 2.07638 R5 2.07283 0.00005 -0.00051 0.00209 0.00158 2.07441 R6 2.08972 -0.00058 -0.00159 0.00490 0.00331 2.09303 R7 2.52711 -0.00344 0.00009 -0.00649 -0.00640 2.52071 R8 2.07283 0.00005 -0.00051 0.00209 0.00158 2.07441 R9 2.07722 -0.00102 -0.00062 -0.00022 -0.00084 2.07638 A1 2.08821 0.00094 0.00028 0.00348 0.00376 2.09197 A2 1.99862 0.00025 0.00042 -0.00071 -0.00029 1.99833 A3 2.19635 -0.00119 -0.00070 -0.00277 -0.00347 2.19288 A4 2.11616 0.00117 -0.00159 0.01360 0.01200 2.12816 A5 2.14880 -0.00014 0.00002 -0.00128 -0.00126 2.14754 A6 2.01823 -0.00103 0.00157 -0.01232 -0.01075 2.00748 A7 1.99862 0.00025 0.00042 -0.00071 -0.00029 1.99833 A8 2.19635 -0.00119 -0.00070 -0.00277 -0.00347 2.19288 A9 2.08821 0.00094 0.00028 0.00348 0.00376 2.09197 A10 2.14880 -0.00014 0.00002 -0.00128 -0.00126 2.14754 A11 2.11616 0.00117 -0.00159 0.01360 0.01200 2.12816 A12 2.01823 -0.00103 0.00157 -0.01232 -0.01075 2.00748 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005589 0.000015 NO RMS Force 0.001428 0.000010 NO Maximum Displacement 0.027873 0.000060 NO RMS Displacement 0.012013 0.000040 NO Predicted change in Energy=-9.505957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.723156 0.560908 2 1 0 0.000000 1.182394 1.568800 3 6 0 0.000000 1.500462 -0.523107 4 1 0 0.000000 2.596933 -0.452043 5 1 0 0.000000 1.101493 -1.545770 6 6 0 0.000000 -0.723156 0.560908 7 1 0 0.000000 -1.182394 1.568800 8 6 0 0.000000 -1.500462 -0.523107 9 1 0 0.000000 -1.101493 -1.545770 10 1 0 0.000000 -2.596933 -0.452043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107585 0.000000 3 C 1.333902 2.115949 0.000000 4 H 2.130049 2.466723 1.098771 0.000000 5 H 2.140382 3.115621 1.097733 1.852723 0.000000 6 C 1.446313 2.155682 2.473776 3.471176 2.787013 7 H 2.155682 2.364788 3.402028 4.285687 3.862213 8 C 2.473776 3.402028 3.000924 4.098011 2.795713 9 H 2.787013 3.862213 2.795713 3.856759 2.202985 10 H 3.471176 4.285687 4.098011 5.193866 3.856759 6 7 8 9 10 6 C 0.000000 7 H 1.107585 0.000000 8 C 1.333902 2.115949 0.000000 9 H 2.140382 3.115621 1.097733 0.000000 10 H 2.130049 2.466723 1.098771 1.852723 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.723156 0.574389 2 1 0 0.000000 1.182394 1.582280 3 6 0 0.000000 1.500462 -0.509627 4 1 0 0.000000 2.596933 -0.438562 5 1 0 0.000000 1.101493 -1.532290 6 6 0 0.000000 -0.723156 0.574389 7 1 0 0.000000 -1.182394 1.582280 8 6 0 0.000000 -1.500462 -0.509627 9 1 0 0.000000 -1.101493 -1.532290 10 1 0 0.000000 -2.596933 -0.438562 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7914517 5.9149183 4.6048841 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0372546660 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= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_opt.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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= 10 J= 5 Cut=1.00D-07 Err=1.53D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488204752367E-01 A.U. after 9 cycles NFock= 8 Conv=0.37D-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 0.000000000 0.002425851 0.002813168 2 1 0.000000000 -0.000416580 -0.001304839 3 6 0.000000000 0.001846286 -0.001297299 4 1 0.000000000 -0.000708606 -0.000131964 5 1 0.000000000 0.000252638 -0.000079066 6 6 0.000000000 -0.002425851 0.002813168 7 1 0.000000000 0.000416580 -0.001304839 8 6 0.000000000 -0.001846286 -0.001297299 9 1 0.000000000 -0.000252638 -0.000079066 10 1 0.000000000 0.000708606 -0.000131964 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813168 RMS 0.001193208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003399588 RMS 0.000886321 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.16D-05 DEPred=-9.51D-05 R= 5.43D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-02 DXNew= 8.4853D-01 8.9976D-02 Trust test= 5.43D-01 RLast= 3.00D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01518 0.01518 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10209 0.16000 0.16000 Eigenvalues --- 0.16000 0.16115 0.16495 0.22000 0.23309 Eigenvalues --- 0.36373 0.37230 0.37230 0.37230 0.37354 Eigenvalues --- 0.40396 0.42630 0.53930 0.75446 RFO step: Lambda=-1.57721743D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.31328. Iteration 1 RMS(Cart)= 0.00360077 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.14D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09303 -0.00136 -0.00104 -0.00241 -0.00345 2.08958 R2 2.52071 0.00204 0.00201 0.00013 0.00213 2.52284 R3 2.73313 0.00340 0.00459 0.00105 0.00564 2.73877 R4 2.07638 -0.00072 0.00026 -0.00205 -0.00179 2.07459 R5 2.07441 -0.00002 -0.00049 0.00021 -0.00029 2.07413 R6 2.09303 -0.00136 -0.00104 -0.00241 -0.00345 2.08958 R7 2.52071 0.00204 0.00201 0.00013 0.00213 2.52284 R8 2.07441 -0.00002 -0.00049 0.00021 -0.00029 2.07413 R9 2.07638 -0.00072 0.00026 -0.00205 -0.00179 2.07459 A1 2.09197 -0.00045 -0.00118 0.00016 -0.00102 2.09096 A2 1.99833 -0.00011 0.00009 -0.00015 -0.00006 1.99827 A3 2.19288 0.00056 0.00109 -0.00001 0.00107 2.19396 A4 2.12816 -0.00006 -0.00376 0.00304 -0.00072 2.12744 A5 2.14754 0.00031 0.00039 0.00098 0.00138 2.14892 A6 2.00748 -0.00024 0.00337 -0.00403 -0.00066 2.00682 A7 1.99833 -0.00011 0.00009 -0.00015 -0.00006 1.99827 A8 2.19288 0.00056 0.00109 -0.00001 0.00107 2.19396 A9 2.09197 -0.00045 -0.00118 0.00016 -0.00102 2.09096 A10 2.14754 0.00031 0.00039 0.00098 0.00138 2.14892 A11 2.12816 -0.00006 -0.00376 0.00304 -0.00072 2.12744 A12 2.00748 -0.00024 0.00337 -0.00403 -0.00066 2.00682 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003400 0.000015 NO RMS Force 0.000886 0.000010 NO Maximum Displacement 0.011105 0.000060 NO RMS Displacement 0.003601 0.000040 NO Predicted change in Energy=-2.167326D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.724648 0.561071 2 1 0 0.000000 1.183070 1.567326 3 6 0 0.000000 1.503776 -0.523026 4 1 0 0.000000 2.599173 -0.450061 5 1 0 0.000000 1.107369 -1.546523 6 6 0 0.000000 -0.724648 0.561071 7 1 0 0.000000 -1.183070 1.567326 8 6 0 0.000000 -1.503776 -0.523026 9 1 0 0.000000 -1.107369 -1.546523 10 1 0 0.000000 -2.599173 -0.450061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105758 0.000000 3 C 1.335031 2.114811 0.000000 4 H 2.129844 2.464792 1.097825 0.000000 5 H 2.142062 3.114770 1.097581 1.851407 0.000000 6 C 1.449296 2.156835 2.478132 3.474216 2.792533 7 H 2.156835 2.366140 3.404220 4.286632 3.865510 8 C 2.478132 3.404220 3.007552 4.103598 2.804572 9 H 2.792533 3.865510 2.804572 3.865318 2.214738 10 H 3.474216 4.286632 4.103598 5.198347 3.865318 6 7 8 9 10 6 C 0.000000 7 H 1.105758 0.000000 8 C 1.335031 2.114811 0.000000 9 H 2.142062 3.114770 1.097581 0.000000 10 H 2.129844 2.464792 1.097825 1.851407 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.724648 0.574470 2 1 0 0.000000 1.183070 1.580726 3 6 0 0.000000 1.503776 -0.509627 4 1 0 0.000000 2.599173 -0.436662 5 1 0 0.000000 1.107369 -1.533124 6 6 0 0.000000 -0.724648 0.574470 7 1 0 0.000000 -1.183070 1.580726 8 6 0 0.000000 -1.503776 -0.509627 9 1 0 0.000000 -1.107369 -1.533124 10 1 0 0.000000 -2.599173 -0.436662 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7964930 5.8912254 4.5907569 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0038918230 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= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_opt.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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= 10 J= 3 Cut=1.00D-07 Err=4.67D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487977118989E-01 A.U. after 8 cycles NFock= 7 Conv=0.74D-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 0.000000000 0.000224688 0.000344345 2 1 0.000000000 -0.000113098 -0.000271466 3 6 0.000000000 -0.000001385 0.000013932 4 1 0.000000000 -0.000072483 -0.000042398 5 1 0.000000000 0.000024160 -0.000044413 6 6 0.000000000 -0.000224688 0.000344345 7 1 0.000000000 0.000113098 -0.000271466 8 6 0.000000000 0.000001385 0.000013932 9 1 0.000000000 -0.000024160 -0.000044413 10 1 0.000000000 0.000072483 -0.000042398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344345 RMS 0.000133003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293926 RMS 0.000089330 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.28D-05 DEPred=-2.17D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.02D-03 DXNew= 8.4853D-01 2.7057D-02 Trust test= 1.05D+00 RLast= 9.02D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10115 0.16000 0.16000 Eigenvalues --- 0.16000 0.16060 0.16650 0.22000 0.24622 Eigenvalues --- 0.35882 0.36929 0.37230 0.37230 0.37230 Eigenvalues --- 0.37566 0.43031 0.53930 0.76858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.95894493D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05935 -0.05935 Iteration 1 RMS(Cart)= 0.00088900 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.04D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08958 -0.00029 -0.00020 -0.00067 -0.00088 2.08870 R2 2.52284 0.00003 0.00013 -0.00005 0.00008 2.52292 R3 2.73877 0.00006 0.00033 -0.00002 0.00032 2.73909 R4 2.07459 -0.00008 -0.00011 -0.00015 -0.00025 2.07433 R5 2.07413 0.00003 -0.00002 0.00012 0.00011 2.07424 R6 2.08958 -0.00029 -0.00020 -0.00067 -0.00088 2.08870 R7 2.52284 0.00003 0.00013 -0.00005 0.00008 2.52292 R8 2.07413 0.00003 -0.00002 0.00012 0.00011 2.07424 R9 2.07459 -0.00008 -0.00011 -0.00015 -0.00025 2.07433 A1 2.09096 0.00006 -0.00006 0.00035 0.00029 2.09124 A2 1.99827 0.00008 0.00000 0.00040 0.00040 1.99867 A3 2.19396 -0.00014 0.00006 -0.00075 -0.00068 2.19327 A4 2.12744 0.00003 -0.00004 0.00031 0.00027 2.12771 A5 2.14892 0.00003 0.00008 0.00014 0.00022 2.14914 A6 2.00682 -0.00005 -0.00004 -0.00045 -0.00049 2.00633 A7 1.99827 0.00008 0.00000 0.00040 0.00040 1.99867 A8 2.19396 -0.00014 0.00006 -0.00075 -0.00068 2.19327 A9 2.09096 0.00006 -0.00006 0.00035 0.00029 2.09124 A10 2.14892 0.00003 0.00008 0.00014 0.00022 2.14914 A11 2.12744 0.00003 -0.00004 0.00031 0.00027 2.12771 A12 2.00682 -0.00005 -0.00004 -0.00045 -0.00049 2.00633 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000294 0.000015 NO RMS Force 0.000089 0.000010 NO Maximum Displacement 0.002124 0.000060 NO RMS Displacement 0.000889 0.000040 NO Predicted change in Energy=-4.807171D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.724732 0.561715 2 1 0 0.000000 1.183360 1.567366 3 6 0 0.000000 1.503144 -0.522946 4 1 0 0.000000 2.598476 -0.451034 5 1 0 0.000000 1.106245 -1.546313 6 6 0 0.000000 -0.724732 0.561715 7 1 0 0.000000 -1.183360 1.567366 8 6 0 0.000000 -1.503144 -0.522946 9 1 0 0.000000 -1.106245 -1.546313 10 1 0 0.000000 -2.598476 -0.451034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105294 0.000000 3 C 1.335071 2.114632 0.000000 4 H 2.129925 2.465054 1.097690 0.000000 5 H 2.142274 3.114634 1.097638 1.851051 0.000000 6 C 1.449464 2.156884 2.477886 3.474100 2.792179 7 H 2.156884 2.366720 3.403925 4.286750 3.864879 8 C 2.477886 3.403925 3.006288 4.102251 2.802890 9 H 2.792179 3.864879 2.802890 3.863237 2.212491 10 H 3.474100 4.286750 4.102251 5.196953 3.863237 6 7 8 9 10 6 C 0.000000 7 H 1.105294 0.000000 8 C 1.335071 2.114632 0.000000 9 H 2.142274 3.114634 1.097638 0.000000 10 H 2.129925 2.465054 1.097690 1.851051 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.724732 0.574873 2 1 0 0.000000 1.183360 1.580524 3 6 0 0.000000 1.503144 -0.509788 4 1 0 0.000000 2.598476 -0.437876 5 1 0 0.000000 1.106245 -1.533155 6 6 0 0.000000 -0.724732 0.574873 7 1 0 0.000000 -1.183360 1.580524 8 6 0 0.000000 -1.503144 -0.509788 9 1 0 0.000000 -1.106245 -1.533155 10 1 0 0.000000 -2.598476 -0.437876 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827828 5.8949108 4.5923254 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0073641340 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= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_opt.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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= 10 J= 3 Cut=1.00D-07 Err=7.82D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487971853444E-01 A.U. after 8 cycles NFock= 7 Conv=0.18D-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 0.000000000 0.000030970 0.000025289 2 1 0.000000000 -0.000008089 -0.000015028 3 6 0.000000000 -0.000046792 -0.000006900 4 1 0.000000000 0.000019635 -0.000001352 5 1 0.000000000 0.000007129 -0.000002009 6 6 0.000000000 -0.000030970 0.000025289 7 1 0.000000000 0.000008089 -0.000015028 8 6 0.000000000 0.000046792 -0.000006900 9 1 0.000000000 -0.000007129 -0.000002009 10 1 0.000000000 -0.000019635 -0.000001352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046792 RMS 0.000017453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030097 RMS 0.000011462 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.27D-07 DEPred=-4.81D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.99D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10174 0.15818 0.16000 Eigenvalues --- 0.16000 0.16000 0.16365 0.22000 0.22678 Eigenvalues --- 0.35749 0.37195 0.37230 0.37230 0.37230 Eigenvalues --- 0.39121 0.43319 0.53930 0.76611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.99384294D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.12486 -0.13201 0.00715 Iteration 1 RMS(Cart)= 0.00016184 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.16D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08870 -0.00002 -0.00008 0.00001 -0.00007 2.08863 R2 2.52292 0.00000 -0.00001 0.00001 0.00000 2.52292 R3 2.73909 0.00000 0.00000 0.00004 0.00004 2.73913 R4 2.07433 0.00002 -0.00002 0.00007 0.00005 2.07438 R5 2.07424 0.00000 0.00002 -0.00001 0.00000 2.07424 R6 2.08870 -0.00002 -0.00008 0.00001 -0.00007 2.08863 R7 2.52292 0.00000 -0.00001 0.00001 0.00000 2.52292 R8 2.07424 0.00000 0.00002 -0.00001 0.00000 2.07424 R9 2.07433 0.00002 -0.00002 0.00007 0.00005 2.07438 A1 2.09124 0.00002 0.00004 0.00004 0.00008 2.09132 A2 1.99867 0.00001 0.00005 0.00001 0.00006 1.99873 A3 2.19327 -0.00003 -0.00009 -0.00005 -0.00014 2.19313 A4 2.12771 0.00000 0.00004 -0.00004 0.00000 2.12771 A5 2.14914 0.00001 0.00002 0.00006 0.00007 2.14921 A6 2.00633 -0.00001 -0.00006 -0.00001 -0.00007 2.00626 A7 1.99867 0.00001 0.00005 0.00001 0.00006 1.99873 A8 2.19327 -0.00003 -0.00009 -0.00005 -0.00014 2.19313 A9 2.09124 0.00002 0.00004 0.00004 0.00008 2.09132 A10 2.14914 0.00001 0.00002 0.00006 0.00007 2.14921 A11 2.12771 0.00000 0.00004 -0.00004 0.00000 2.12771 A12 2.00633 -0.00001 -0.00006 -0.00001 -0.00007 2.00626 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000030 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.000407 0.000060 NO RMS Displacement 0.000162 0.000040 NO Predicted change in Energy=-9.691193D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.724743 0.561821 2 1 0 0.000000 1.183419 1.567409 3 6 0 0.000000 1.503001 -0.522954 4 1 0 0.000000 2.598369 -0.451194 5 1 0 0.000000 1.106030 -1.546294 6 6 0 0.000000 -0.724743 0.561821 7 1 0 0.000000 -1.183419 1.567409 8 6 0 0.000000 -1.503001 -0.522954 9 1 0 0.000000 -1.106030 -1.546294 10 1 0 0.000000 -2.598369 -0.451194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105256 0.000000 3 C 1.335074 2.114651 0.000000 4 H 2.129947 2.465125 1.097716 0.000000 5 H 2.142318 3.114664 1.097638 1.851031 0.000000 6 C 1.449486 2.156916 2.477818 3.474086 2.792110 7 H 2.156916 2.366837 3.403890 4.286803 3.864805 8 C 2.477818 3.403890 3.006002 4.101998 2.802547 9 H 2.792110 3.864805 2.802547 3.862877 2.212060 10 H 3.474086 4.286803 4.101998 5.196738 3.862877 6 7 8 9 10 6 C 0.000000 7 H 1.105256 0.000000 8 C 1.335074 2.114651 0.000000 9 H 2.142318 3.114664 1.097638 0.000000 10 H 2.129947 2.465125 1.097716 1.851031 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.724743 0.574946 2 1 0 0.000000 1.183419 1.580534 3 6 0 0.000000 1.503001 -0.509829 4 1 0 0.000000 2.598369 -0.438069 5 1 0 0.000000 1.106030 -1.533168 6 6 0 0.000000 -0.724743 0.574946 7 1 0 0.000000 -1.183419 1.580534 8 6 0 0.000000 -1.503001 -0.509829 9 1 0 0.000000 -1.106030 -1.533168 10 1 0 0.000000 -2.598369 -0.438069 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7798138 5.8957170 4.5926697 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0078955619 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= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cis_butadiene_opt.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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. 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= 10 J= 5 Cut=1.00D-07 Err=9.47D-07 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487971746558E-01 A.U. after 6 cycles NFock= 5 Conv=0.85D-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 0.000000000 0.000006265 -0.000003023 2 1 0.000000000 0.000000467 0.000001832 3 6 0.000000000 -0.000012387 -0.000001373 4 1 0.000000000 0.000004310 0.000000413 5 1 0.000000000 0.000003174 0.000002151 6 6 0.000000000 -0.000006265 -0.000003023 7 1 0.000000000 -0.000000467 0.000001832 8 6 0.000000000 0.000012387 -0.000001373 9 1 0.000000000 -0.000003174 0.000002151 10 1 0.000000000 -0.000004310 0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012387 RMS 0.000004006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004328 RMS 0.000002057 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 1 2 3 4 5 6 7 DE= -1.07D-08 DEPred=-9.69D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.15D-04 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10236 0.14178 0.16000 Eigenvalues --- 0.16000 0.16000 0.16187 0.22000 0.23386 Eigenvalues --- 0.35269 0.36933 0.37230 0.37230 0.37230 Eigenvalues --- 0.38508 0.44142 0.53930 0.76601 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.66032430D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.22338 -0.24770 0.02506 -0.00073 Iteration 1 RMS(Cart)= 0.00000856 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.35D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 R2 2.52292 0.00000 0.00000 -0.00001 -0.00001 2.52292 R3 2.73913 0.00000 0.00001 0.00000 0.00001 2.73914 R4 2.07438 0.00000 0.00002 0.00000 0.00001 2.07440 R5 2.07424 0.00000 0.00000 -0.00001 -0.00001 2.07423 R6 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 R7 2.52292 0.00000 0.00000 -0.00001 -0.00001 2.52292 R8 2.07424 0.00000 0.00000 -0.00001 -0.00001 2.07423 R9 2.07438 0.00000 0.00002 0.00000 0.00001 2.07440 A1 2.09132 0.00000 0.00001 0.00000 0.00001 2.09133 A2 1.99873 0.00000 0.00000 0.00000 0.00000 1.99874 A3 2.19313 0.00000 -0.00001 0.00000 -0.00001 2.19312 A4 2.12771 0.00000 -0.00001 -0.00001 -0.00001 2.12770 A5 2.14921 0.00000 0.00001 0.00001 0.00003 2.14924 A6 2.00626 0.00000 0.00000 -0.00001 -0.00001 2.00625 A7 1.99873 0.00000 0.00000 0.00000 0.00000 1.99874 A8 2.19313 0.00000 -0.00001 0.00000 -0.00001 2.19312 A9 2.09132 0.00000 0.00001 0.00000 0.00001 2.09133 A10 2.14921 0.00000 0.00001 0.00001 0.00003 2.14924 A11 2.12771 0.00000 -0.00001 -0.00001 -0.00001 2.12770 A12 2.00626 0.00000 0.00000 -0.00001 -0.00001 2.00625 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000026 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-2.744582D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1053 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3351 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4495 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0977 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0976 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1053 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3351 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0976 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.8239 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.519 -DE/DX = 0.0 ! ! A3 A(3,1,6) 125.6571 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.9089 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.1408 -DE/DX = 0.0 ! ! A6 A(4,3,5) 114.9503 -DE/DX = 0.0 ! ! A7 A(1,6,7) 114.519 -DE/DX = 0.0 ! ! A8 A(1,6,8) 125.6571 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8239 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.1408 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.9089 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9503 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 180.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 180.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 0.0 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.724743 0.561821 2 1 0 0.000000 1.183419 1.567409 3 6 0 0.000000 1.503001 -0.522954 4 1 0 0.000000 2.598369 -0.451194 5 1 0 0.000000 1.106030 -1.546294 6 6 0 0.000000 -0.724743 0.561821 7 1 0 0.000000 -1.183419 1.567409 8 6 0 0.000000 -1.503001 -0.522954 9 1 0 0.000000 -1.106030 -1.546294 10 1 0 0.000000 -2.598369 -0.451194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105256 0.000000 3 C 1.335074 2.114651 0.000000 4 H 2.129947 2.465125 1.097716 0.000000 5 H 2.142318 3.114664 1.097638 1.851031 0.000000 6 C 1.449486 2.156916 2.477818 3.474086 2.792110 7 H 2.156916 2.366837 3.403890 4.286803 3.864805 8 C 2.477818 3.403890 3.006002 4.101998 2.802547 9 H 2.792110 3.864805 2.802547 3.862877 2.212060 10 H 3.474086 4.286803 4.101998 5.196738 3.862877 6 7 8 9 10 6 C 0.000000 7 H 1.105256 0.000000 8 C 1.335074 2.114651 0.000000 9 H 2.142318 3.114664 1.097638 0.000000 10 H 2.129947 2.465125 1.097716 1.851031 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.724743 0.574946 2 1 0 0.000000 1.183419 1.580534 3 6 0 0.000000 1.503001 -0.509829 4 1 0 0.000000 2.598369 -0.438069 5 1 0 0.000000 1.106030 -1.533168 6 6 0 0.000000 -0.724743 0.574946 7 1 0 0.000000 -1.183419 1.580534 8 6 0 0.000000 -1.503001 -0.509829 9 1 0 0.000000 -1.106030 -1.533168 10 1 0 0.000000 -2.598369 -0.438069 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7798138 5.8957170 4.5926697 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.32734 -1.12530 -0.88834 -0.70105 -0.61967 Alpha occ. eigenvalues -- -0.55138 -0.51392 -0.44832 -0.44170 -0.43756 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01708 0.08501 0.14489 0.14521 0.15733 Alpha virt. eigenvalues -- 0.16931 0.18711 0.18932 0.20812 0.21074 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136324 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.880337 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.207988 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887330 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.888020 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136324 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 C 0.000000 0.000000 0.000000 0.000000 4 H 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 0.880337 0.000000 0.000000 0.000000 8 C 0.000000 4.207988 0.000000 0.000000 9 H 0.000000 0.000000 0.888020 0.000000 10 H 0.000000 0.000000 0.000000 0.887330 Mulliken charges: 1 1 C -0.136324 2 H 0.119663 3 C -0.207988 4 H 0.112670 5 H 0.111980 6 C -0.136324 7 H 0.119663 8 C -0.207988 9 H 0.111980 10 H 0.112670 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016661 3 C 0.016661 6 C -0.016661 8 C 0.016661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0415 Tot= 0.0415 N-N= 7.000789556192D+01 E-N=-1.117223768372D+02 KE=-1.339904067176D+01 Symmetry A1 KE=-6.891284636047D+00 Symmetry A2 KE=-6.295762592381D-01 Symmetry B1 KE=-7.796134208976D-01 Symmetry B2 KE=-5.098566355579D+00 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RAM1|ZDO|C4H6|PN813|14-Oct-2015|0| |# opt=(noeigen,tight) am1 geom=connectivity integral=grid=ultrafine|| Title Card Required||0,1|C,0.,0.7247430552,0.5618206998|H,0.,1.1834186 809,1.5674086126|C,0.,1.5030010677,-0.5229538192|H,0.,2.5983689649,-0. 4511944838|H,0.,1.1060302431,-1.5462935494|C,0.,-0.7247430552,0.561820 6998|H,0.,-1.1834186809,1.5674086126|C,0.,-1.5030010677,-0.5229538192| H,0.,-1.1060302431,-1.5462935494|H,0.,-2.5983689649,-0.4511944838||Ver sion=EM64W-G09RevD.01|State=1-A1|HF=0.0487972|RMSD=8.510e-009|RMSF=4.0 06e-006|Dipole=0.,0.,-0.0163248|PG=C02V [SGV(C4H6)]||@ NEVER LISTEN TO CRITICISM OR YOU'LL BE DOIN' EVERYBODY ELSE'S THING BUT BUT YOUR OWN. -- ANDY CAPP Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 14 15:02:50 2015.