Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4196. 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 17-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\yhl211\year 3\phy computational\diels alder\BUTADIENE am1. chk Default route: MaxDisk=10GB --------------------------- # opt am1 geom=connectivity --------------------------- 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=1/1,2,3; 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; 1/14=-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. 0.73925 0.55984 C 0. 1.52722 -0.49908 H 0.00002 1.18921 1.53614 H 0. 2.59514 -0.39774 H -0.00002 1.14785 -1.50299 C 0. -0.73925 0.55984 C 0. -1.52722 -0.49908 H 0.00002 -1.14785 -1.50299 H 0. -2.59514 -0.39774 H -0.00002 -1.18921 1.53614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3199 estimate D2E/DX2 ! ! R2 R(1,3) 1.075 estimate D2E/DX2 ! ! R3 R(1,6) 1.4785 estimate D2E/DX2 ! ! R4 R(2,4) 1.0727 estimate D2E/DX2 ! ! R5 R(2,5) 1.0732 estimate D2E/DX2 ! ! R6 R(6,7) 1.3199 estimate D2E/DX2 ! ! R7 R(6,10) 1.075 estimate D2E/DX2 ! ! R8 R(7,8) 1.0732 estimate D2E/DX2 ! ! R9 R(7,9) 1.0727 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.6017 estimate D2E/DX2 ! ! A2 A(2,1,6) 126.6541 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.7442 estimate D2E/DX2 ! ! A4 A(1,2,4) 121.2333 estimate D2E/DX2 ! ! A5 A(1,2,5) 122.6447 estimate D2E/DX2 ! ! A6 A(4,2,5) 116.1221 estimate D2E/DX2 ! ! A7 A(1,6,7) 126.6541 estimate D2E/DX2 ! ! A8 A(1,6,10) 114.7442 estimate D2E/DX2 ! ! A9 A(7,6,10) 118.6017 estimate D2E/DX2 ! ! A10 A(6,7,8) 122.6447 estimate D2E/DX2 ! ! A11 A(6,7,9) 121.2333 estimate D2E/DX2 ! ! A12 A(8,7,9) 116.1221 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0001 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.9999 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 0.0013 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.9988 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -179.9988 estimate D2E/DX2 ! ! D8 D(3,1,6,10) 0.0011 estimate D2E/DX2 ! ! D9 D(1,6,7,8) 0.0 estimate D2E/DX2 ! ! D10 D(1,6,7,9) -180.0 estimate D2E/DX2 ! ! D11 D(10,6,7,8) -179.9999 estimate D2E/DX2 ! ! D12 D(10,6,7,9) 0.0001 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 0.000004 0.739251 0.559839 2 6 0 -0.000004 1.527222 -0.499075 3 1 0 0.000016 1.189213 1.536141 4 1 0 0.000003 2.595138 -0.397736 5 1 0 -0.000018 1.147851 -1.502985 6 6 0 -0.000004 -0.739251 0.559839 7 6 0 0.000004 -1.527222 -0.499075 8 1 0 0.000018 -1.147851 -1.502985 9 1 0 -0.000003 -2.595138 -0.397736 10 1 0 -0.000016 -1.189213 1.536141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319923 0.000000 3 H 1.075003 2.063093 0.000000 4 H 2.088365 1.072713 2.390921 0.000000 5 H 2.102902 1.073200 3.039407 1.821048 0.000000 6 C 1.478502 2.501639 2.161513 3.469164 2.795782 7 C 2.501639 3.054444 3.394278 4.123605 2.857245 8 H 2.795782 2.857245 3.833817 3.902761 2.295702 9 H 3.469164 4.123605 4.249846 5.190276 3.902761 10 H 2.161513 3.394278 2.378426 4.249846 3.833817 6 7 8 9 10 6 C 0.000000 7 C 1.319923 0.000000 8 H 2.102902 1.073200 0.000000 9 H 2.088365 1.072713 1.821048 0.000000 10 H 1.075003 2.063093 3.039407 2.390921 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 0.000004 0.739251 0.559839 2 6 0 -0.000004 1.527222 -0.499075 3 1 0 0.000016 1.189213 1.536141 4 1 0 0.000003 2.595138 -0.397736 5 1 0 -0.000018 1.147851 -1.502985 6 6 0 -0.000004 -0.739251 0.559839 7 6 0 0.000004 -1.527222 -0.499075 8 1 0 0.000018 -1.147851 -1.502985 9 1 0 -0.000003 -2.595138 -0.397736 10 1 0 -0.000016 -1.189213 1.536141 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8601432 5.7315589 4.5409557 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 70.1800740811 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) (B) (A) (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= 9 Cut=1.00D-07 Err=2.95D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.535217242190E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0040 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.33368 -1.14689 -0.88921 -0.70991 -0.62614 Alpha occ. eigenvalues -- -0.55167 -0.52351 -0.45330 -0.44283 -0.43789 Alpha occ. eigenvalues -- -0.35083 Alpha virt. eigenvalues -- 0.01977 0.08393 0.14267 0.15094 0.16305 Alpha virt. eigenvalues -- 0.17545 0.19029 0.19313 0.21007 0.21153 Alpha virt. eigenvalues -- 0.21961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.133301 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.204365 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.883960 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.888300 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.890074 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.133301 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.204365 0.000000 0.000000 0.000000 8 H 0.000000 0.890074 0.000000 0.000000 9 H 0.000000 0.000000 0.888300 0.000000 10 H 0.000000 0.000000 0.000000 0.883960 Mulliken charges: 1 1 C -0.133301 2 C -0.204365 3 H 0.116040 4 H 0.111700 5 H 0.109926 6 C -0.133301 7 C -0.204365 8 H 0.109926 9 H 0.111700 10 H 0.116040 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017261 2 C 0.017261 6 C -0.017261 7 C 0.017261 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0238 Tot= 0.0238 N-N= 7.018007408110D+01 E-N=-1.118565089320D+02 KE=-1.346486436077D+01 Symmetry A KE=-7.532847763987D+00 Symmetry B KE=-5.932016596787D+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 -0.000000230 -0.040803527 0.001626002 2 6 -0.000000049 -0.003456878 -0.004824624 3 1 0.000000306 0.005562655 0.021596492 4 1 0.000000086 0.019600771 0.000027741 5 1 -0.000000217 -0.005227169 -0.018425611 6 6 0.000000230 0.040803527 0.001626002 7 6 0.000000049 0.003456878 -0.004824624 8 1 0.000000217 0.005227169 -0.018425611 9 1 -0.000000086 -0.019600771 0.000027741 10 1 -0.000000306 -0.005562655 0.021596492 ------------------------------------------------------------------- Cartesian Forces: Max 0.040803527 RMS 0.014026565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025147438 RMS 0.011679659 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 --- 0.01050 0.02135 0.02135 0.03148 0.03148 Eigenvalues --- 0.03148 0.03148 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34742 0.36605 0.36605 0.36829 0.36829 Eigenvalues --- 0.36889 0.36889 0.61951 0.61951 RFO step: Lambda=-1.10901378D-02 EMin= 1.05032476D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05239353 RMS(Int)= 0.00042102 Iteration 2 RMS(Cart)= 0.00116958 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.35D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49429 0.02515 0.00000 0.03988 0.03988 2.53417 R2 2.03146 0.02194 0.00000 0.05818 0.05818 2.08964 R3 2.79396 -0.02432 0.00000 -0.06785 -0.06785 2.72612 R4 2.02713 0.01952 0.00000 0.05136 0.05136 2.07849 R5 2.02805 0.01908 0.00000 0.05030 0.05030 2.07836 R6 2.49429 0.02515 0.00000 0.03988 0.03988 2.53417 R7 2.03146 0.02194 0.00000 0.05818 0.05818 2.08964 R8 2.02805 0.01908 0.00000 0.05030 0.05030 2.07836 R9 2.02713 0.01952 0.00000 0.05136 0.05136 2.07849 A1 2.06999 0.00708 0.00000 0.03678 0.03678 2.10677 A2 2.21053 -0.00606 0.00000 -0.02622 -0.02622 2.18431 A3 2.00266 -0.00102 0.00000 -0.01056 -0.01056 1.99210 A4 2.11592 0.00137 0.00000 0.00799 0.00799 2.12391 A5 2.14055 0.00096 0.00000 0.00563 0.00563 2.14618 A6 2.02671 -0.00233 0.00000 -0.01362 -0.01362 2.01309 A7 2.21053 -0.00606 0.00000 -0.02622 -0.02622 2.18431 A8 2.00266 -0.00102 0.00000 -0.01056 -0.01056 1.99210 A9 2.06999 0.00708 0.00000 0.03678 0.03678 2.10677 A10 2.14055 0.00096 0.00000 0.00563 0.00563 2.14618 A11 2.11592 0.00137 0.00000 0.00799 0.00799 2.12391 A12 2.02671 -0.00233 0.00000 -0.01362 -0.01362 2.01309 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 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D6 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D7 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D8 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.025147 0.000450 NO RMS Force 0.011680 0.000300 NO Maximum Displacement 0.121597 0.001800 NO RMS Displacement 0.053233 0.001200 NO Predicted change in Energy=-5.710076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000004 0.721299 0.586134 2 6 0 -0.000004 1.493388 -0.510328 3 1 0 0.000017 1.173513 1.595231 4 1 0 0.000003 2.591274 -0.443937 5 1 0 -0.000018 1.083505 -1.530915 6 6 0 -0.000004 -0.721299 0.586134 7 6 0 0.000004 -1.493388 -0.510328 8 1 0 0.000018 -1.083505 -1.530915 9 1 0 -0.000003 -2.591274 -0.443937 10 1 0 -0.000017 -1.173513 1.595231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341026 0.000000 3 H 1.105791 2.129718 0.000000 4 H 2.134913 1.099892 2.483596 0.000000 5 H 2.147811 1.099819 3.127441 1.858733 0.000000 6 C 1.442598 2.471248 2.146762 3.469032 2.781945 7 C 2.471248 2.986775 3.397902 4.085201 2.771637 8 H 2.781945 2.771637 3.855764 3.832169 2.167009 9 H 3.469032 4.085201 4.281568 5.182548 3.832169 10 H 2.146762 3.397902 2.347026 4.281568 3.855764 6 7 8 9 10 6 C 0.000000 7 C 1.341026 0.000000 8 H 2.147811 1.099819 0.000000 9 H 2.134913 1.099892 1.858733 0.000000 10 H 1.105791 2.129718 3.127441 2.483596 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 0.000004 0.721299 0.581120 2 6 0 -0.000004 1.493388 -0.515343 3 1 0 0.000017 1.173513 1.590216 4 1 0 0.000003 2.591274 -0.448951 5 1 0 -0.000018 1.083505 -1.535930 6 6 0 -0.000004 -0.721299 0.581120 7 6 0 0.000004 -1.493388 -0.515343 8 1 0 0.000018 -1.083505 -1.535930 9 1 0 -0.000003 -2.591274 -0.448951 10 1 0 -0.000017 -1.173513 1.590216 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4393102 5.9675299 4.6189621 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 70.0274658306 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\yhl211\year 3\phy computational\diels alder\BUTADIENE 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) (B) (A) (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= 9 Cut=1.00D-07 Err=2.93D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.490357358935E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-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 -0.000000016 0.009184410 -0.006244691 2 6 0.000000075 -0.001979820 0.006416499 3 1 0.000000001 0.001518941 -0.001428329 4 1 -0.000000031 -0.001819774 -0.000456626 5 1 0.000000018 0.001089185 0.001713147 6 6 0.000000016 -0.009184410 -0.006244691 7 6 -0.000000075 0.001979820 0.006416499 8 1 -0.000000018 -0.001089185 0.001713147 9 1 0.000000031 0.001819774 -0.000456626 10 1 -0.000000001 -0.001518941 -0.001428329 ------------------------------------------------------------------- Cartesian Forces: Max 0.009184410 RMS 0.003468230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007992942 RMS 0.002680304 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= -4.49D-03 DEPred=-5.71D-03 R= 7.86D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 5.0454D-01 5.1750D-01 Trust test= 7.86D-01 RLast= 1.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01050 0.02162 0.02162 0.03148 0.03148 Eigenvalues --- 0.03148 0.03148 0.15928 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16357 0.22000 0.22444 Eigenvalues --- 0.34548 0.36558 0.36605 0.36829 0.36861 Eigenvalues --- 0.36889 0.39393 0.61951 0.68376 RFO step: Lambda=-1.71627433D-04 EMin= 1.05032476D-02 Quartic linear search produced a step of -0.15631. Iteration 1 RMS(Cart)= 0.01595130 RMS(Int)= 0.00004217 Iteration 2 RMS(Cart)= 0.00007104 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.03D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53417 -0.00783 -0.00623 -0.00380 -0.01003 2.52414 R2 2.08964 -0.00068 -0.00909 0.00846 -0.00064 2.08900 R3 2.72612 0.00799 0.01061 0.00770 0.01831 2.74442 R4 2.07849 -0.00184 -0.00803 0.00464 -0.00339 2.07510 R5 2.07836 -0.00200 -0.00786 0.00410 -0.00376 2.07460 R6 2.53417 -0.00783 -0.00623 -0.00380 -0.01003 2.52414 R7 2.08964 -0.00068 -0.00909 0.00846 -0.00064 2.08900 R8 2.07836 -0.00200 -0.00786 0.00410 -0.00376 2.07460 R9 2.07849 -0.00184 -0.00803 0.00464 -0.00339 2.07510 A1 2.10677 -0.00325 -0.00575 -0.00906 -0.01481 2.09197 A2 2.18431 0.00238 0.00410 0.00461 0.00871 2.19302 A3 1.99210 0.00087 0.00165 0.00445 0.00610 1.99820 A4 2.12391 0.00022 -0.00125 0.00255 0.00130 2.12521 A5 2.14618 0.00028 -0.00088 0.00243 0.00155 2.14773 A6 2.01309 -0.00050 0.00213 -0.00497 -0.00285 2.01025 A7 2.18431 0.00238 0.00410 0.00461 0.00871 2.19302 A8 1.99210 0.00087 0.00165 0.00445 0.00610 1.99820 A9 2.10677 -0.00325 -0.00575 -0.00906 -0.01481 2.09197 A10 2.14618 0.00028 -0.00088 0.00243 0.00155 2.14773 A11 2.12391 0.00022 -0.00125 0.00255 0.00130 2.12521 A12 2.01309 -0.00050 0.00213 -0.00497 -0.00285 2.01025 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 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D6 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D7 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D8 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.007993 0.000450 NO RMS Force 0.002680 0.000300 NO Maximum Displacement 0.042474 0.001800 NO RMS Displacement 0.015913 0.001200 NO Predicted change in Energy=-2.388153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000004 0.726144 0.578962 2 6 0 -0.000004 1.504655 -0.506424 3 1 0 0.000017 1.184364 1.584974 4 1 0 0.000003 2.600229 -0.432023 5 1 0 -0.000018 1.105981 -1.529305 6 6 0 -0.000004 -0.726144 0.578962 7 6 0 0.000004 -1.504655 -0.506424 8 1 0 0.000018 -1.105981 -1.529305 9 1 0 -0.000003 -2.600229 -0.432023 10 1 0 -0.000017 -1.184364 1.584974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335718 0.000000 3 H 1.105453 2.115782 0.000000 4 H 2.129387 1.098098 2.464336 0.000000 5 H 2.142211 1.097828 3.115266 1.853863 0.000000 6 C 1.452287 2.480832 2.159190 3.476614 2.793111 7 C 2.480832 3.009310 3.406578 4.105559 2.803874 8 H 2.793111 2.803874 3.865801 3.865233 2.211962 9 H 3.476614 4.105559 4.288523 5.200459 3.865233 10 H 2.159190 3.406578 2.368728 4.288523 3.865801 6 7 8 9 10 6 C 0.000000 7 C 1.335718 0.000000 8 H 2.142211 1.097828 0.000000 9 H 2.129387 1.098098 1.853863 0.000000 10 H 1.105453 2.115782 3.115266 2.464336 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 0.000004 0.726144 0.575037 2 6 0 -0.000004 1.504655 -0.510349 3 1 0 0.000017 1.184364 1.581050 4 1 0 0.000003 2.600229 -0.435948 5 1 0 -0.000018 1.105981 -1.533230 6 6 0 -0.000004 -0.726144 0.575037 7 6 0 0.000004 -1.504655 -0.510349 8 1 0 0.000018 -1.105981 -1.533230 9 1 0 -0.000003 -2.600229 -0.435948 10 1 0 -0.000017 -1.184364 1.581050 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7667268 5.8825439 4.5840347 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 69.9808529409 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\yhl211\year 3\phy computational\diels alder\BUTADIENE 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) (B) (A) (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= 9 Cut=1.00D-07 Err=8.10D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488087231093E-01 A.U. after 9 cycles NFock= 8 Conv=0.59D-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 -0.000000032 -0.001951297 -0.000639485 2 6 -0.000000006 -0.000759912 0.001058528 3 1 0.000000011 -0.000155452 -0.000244323 4 1 -0.000000004 -0.000294908 -0.000309250 5 1 0.000000014 0.000306712 0.000134530 6 6 0.000000032 0.001951297 -0.000639485 7 6 0.000000006 0.000759912 0.001058528 8 1 -0.000000014 -0.000306712 0.000134530 9 1 0.000000004 0.000294908 -0.000309250 10 1 -0.000000011 0.000155452 -0.000244323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001951297 RMS 0.000647718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002854857 RMS 0.000598589 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.27D-04 DEPred=-2.39D-04 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 3.57D-02 DXNew= 8.4853D-01 1.0722D-01 Trust test= 9.51D-01 RLast= 3.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01050 0.02150 0.02150 0.03148 0.03148 Eigenvalues --- 0.03148 0.03148 0.15276 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16392 0.22000 0.22385 Eigenvalues --- 0.36027 0.36605 0.36621 0.36829 0.36862 Eigenvalues --- 0.36889 0.46440 0.61604 0.61951 RFO step: Lambda=-2.65533871D-05 EMin= 1.05032476D-02 Quartic linear search produced a step of -0.05651. Iteration 1 RMS(Cart)= 0.00251674 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.79D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52414 -0.00115 0.00057 -0.00298 -0.00241 2.52173 R2 2.08900 -0.00029 0.00004 -0.00075 -0.00072 2.08829 R3 2.74442 -0.00285 -0.00103 -0.00544 -0.00648 2.73795 R4 2.07510 -0.00032 0.00019 -0.00118 -0.00098 2.07412 R5 2.07460 -0.00024 0.00021 -0.00103 -0.00081 2.07378 R6 2.52414 -0.00115 0.00057 -0.00298 -0.00241 2.52173 R7 2.08900 -0.00029 0.00004 -0.00075 -0.00072 2.08829 R8 2.07460 -0.00024 0.00021 -0.00103 -0.00081 2.07378 R9 2.07510 -0.00032 0.00019 -0.00118 -0.00098 2.07412 A1 2.09197 0.00014 0.00084 -0.00115 -0.00032 2.09165 A2 2.19302 -0.00020 -0.00049 0.00022 -0.00027 2.19275 A3 1.99820 0.00006 -0.00034 0.00093 0.00059 1.99879 A4 2.12521 0.00024 -0.00007 0.00155 0.00148 2.12669 A5 2.14773 0.00013 -0.00009 0.00095 0.00086 2.14859 A6 2.01025 -0.00036 0.00016 -0.00250 -0.00234 2.00790 A7 2.19302 -0.00020 -0.00049 0.00022 -0.00027 2.19275 A8 1.99820 0.00006 -0.00034 0.00093 0.00059 1.99879 A9 2.09197 0.00014 0.00084 -0.00115 -0.00032 2.09165 A10 2.14773 0.00013 -0.00009 0.00095 0.00086 2.14859 A11 2.12521 0.00024 -0.00007 0.00155 0.00148 2.12669 A12 2.01025 -0.00036 0.00016 -0.00250 -0.00234 2.00790 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 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D6 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D7 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D8 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.002855 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.005939 0.001800 NO RMS Displacement 0.002517 0.001200 NO Predicted change in Energy=-1.409088D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000004 0.724430 0.578945 2 6 0 -0.000004 1.501904 -0.505613 3 1 0 0.000018 1.183084 1.584343 4 1 0 0.000003 2.597087 -0.433161 5 1 0 -0.000018 1.103994 -1.528329 6 6 0 -0.000004 -0.724430 0.578945 7 6 0 0.000004 -1.501904 -0.505613 8 1 0 0.000018 -1.103994 -1.528329 9 1 0 -0.000003 -2.597087 -0.433161 10 1 0 -0.000018 -1.183084 1.584343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334440 0.000000 3 H 1.105074 2.114133 0.000000 4 H 2.128662 1.097577 2.463681 0.000000 5 H 2.141185 1.097398 3.113677 1.851680 0.000000 6 C 1.448860 2.476455 2.156255 3.472295 2.789935 7 C 2.476455 3.003808 3.402510 4.099631 2.799403 8 H 2.789935 2.799403 3.862571 3.859714 2.207988 9 H 3.472295 4.099631 4.284859 5.194173 3.859714 10 H 2.156255 3.402510 2.366169 4.284859 3.862571 6 7 8 9 10 6 C 0.000000 7 C 1.334440 0.000000 8 H 2.141185 1.097398 0.000000 9 H 2.128662 1.097577 1.851680 0.000000 10 H 1.105074 2.114133 3.113677 2.463681 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 0.000004 0.724430 0.574755 2 6 0 -0.000004 1.501904 -0.509802 3 1 0 0.000018 1.183084 1.580153 4 1 0 0.000003 2.597087 -0.437351 5 1 0 -0.000018 1.103994 -1.532519 6 6 0 -0.000004 -0.724430 0.574755 7 6 0 0.000004 -1.501904 -0.509802 8 1 0 0.000018 -1.103994 -1.532519 9 1 0 -0.000003 -2.597087 -0.437351 10 1 0 -0.000018 -1.183084 1.580153 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7913974 5.9035751 4.5980034 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 70.0258182529 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\yhl211\year 3\phy computational\diels alder\BUTADIENE 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) (B) (A) (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= 9 Cut=1.00D-07 Err=1.47D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487999147090E-01 A.U. after 8 cycles NFock= 7 Conv=0.58D-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 0.000000019 0.000007917 0.000716488 2 6 0.000000000 0.000559933 -0.000497295 3 1 0.000000003 0.000086231 0.000149415 4 1 -0.000000006 0.000142243 -0.000153144 5 1 -0.000000005 0.000082163 -0.000215464 6 6 -0.000000019 -0.000007917 0.000716488 7 6 0.000000000 -0.000559933 -0.000497295 8 1 0.000000005 -0.000082163 -0.000215464 9 1 0.000000006 -0.000142243 -0.000153144 10 1 -0.000000003 -0.000086231 0.000149415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000716488 RMS 0.000282945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001160730 RMS 0.000343158 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.81D-06 DEPred=-1.41D-05 R= 6.25D-01 TightC=F SS= 1.41D+00 RLast= 8.70D-03 DXNew= 8.4853D-01 2.6114D-02 Trust test= 6.25D-01 RLast= 8.70D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01050 0.02149 0.02149 0.03148 0.03148 Eigenvalues --- 0.03148 0.03148 0.13135 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16454 0.22000 0.22113 Eigenvalues --- 0.35922 0.36605 0.36826 0.36829 0.36889 Eigenvalues --- 0.37024 0.53598 0.61951 0.85376 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.38444447D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72554 0.27446 Iteration 1 RMS(Cart)= 0.00144229 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.65D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52173 0.00116 0.00066 0.00055 0.00121 2.52294 R2 2.08829 0.00017 0.00020 0.00009 0.00028 2.08857 R3 2.73795 0.00088 0.00178 -0.00065 0.00112 2.73907 R4 2.07412 0.00013 0.00027 -0.00007 0.00020 2.07432 R5 2.07378 0.00017 0.00022 0.00007 0.00029 2.07408 R6 2.52173 0.00116 0.00066 0.00055 0.00121 2.52294 R7 2.08829 0.00017 0.00020 0.00009 0.00028 2.08857 R8 2.07378 0.00017 0.00022 0.00007 0.00029 2.07408 R9 2.07412 0.00013 0.00027 -0.00007 0.00020 2.07432 A1 2.09165 -0.00012 0.00009 -0.00042 -0.00033 2.09132 A2 2.19275 0.00020 0.00007 0.00050 0.00057 2.19332 A3 1.99879 -0.00008 -0.00016 -0.00008 -0.00024 1.99855 A4 2.12669 0.00012 -0.00041 0.00104 0.00063 2.12732 A5 2.14859 0.00010 -0.00024 0.00075 0.00051 2.14910 A6 2.00790 -0.00022 0.00064 -0.00179 -0.00115 2.00676 A7 2.19275 0.00020 0.00007 0.00050 0.00057 2.19332 A8 1.99879 -0.00008 -0.00016 -0.00008 -0.00024 1.99855 A9 2.09165 -0.00012 0.00009 -0.00042 -0.00033 2.09132 A10 2.14859 0.00010 -0.00024 0.00075 0.00051 2.14910 A11 2.12669 0.00012 -0.00041 0.00104 0.00063 2.12732 A12 2.00790 -0.00022 0.00064 -0.00179 -0.00115 2.00676 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 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D6 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D7 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D8 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.001161 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.004417 0.001800 NO RMS Displacement 0.001443 0.001200 NO Predicted change in Energy=-2.573619D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000004 0.724727 0.579069 2 6 0 -0.000004 1.503192 -0.505565 3 1 0 0.000018 1.183205 1.584714 4 1 0 0.000003 2.598485 -0.433177 5 1 0 -0.000019 1.106332 -1.528857 6 6 0 -0.000004 -0.724727 0.579069 7 6 0 0.000004 -1.503192 -0.505565 8 1 0 0.000019 -1.106332 -1.528857 9 1 0 -0.000003 -2.598485 -0.433177 10 1 0 -0.000018 -1.183205 1.584714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335080 0.000000 3 H 1.105225 2.114629 0.000000 4 H 2.129698 1.097683 2.464732 0.000000 5 H 2.142189 1.097553 3.114519 1.851226 0.000000 6 C 1.449455 2.477913 2.156739 3.473958 2.792155 7 C 2.477913 3.006383 3.403820 4.102316 2.802987 8 H 2.792155 2.802987 3.864751 3.863442 2.212663 9 H 3.473958 4.102316 4.286381 5.196971 3.863442 10 H 2.156739 3.403820 2.366410 4.286381 3.864751 6 7 8 9 10 6 C 0.000000 7 C 1.335080 0.000000 8 H 2.142189 1.097553 0.000000 9 H 2.129698 1.097683 1.851226 0.000000 10 H 1.105225 2.114629 3.114519 2.464732 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 0.000004 0.724727 0.574822 2 6 0 -0.000004 1.503192 -0.509812 3 1 0 0.000018 1.183205 1.580466 4 1 0 0.000003 2.598485 -0.437424 5 1 0 -0.000019 1.106332 -1.533104 6 6 0 -0.000004 -0.724727 0.574822 7 6 0 0.000004 -1.503192 -0.509812 8 1 0 0.000019 -1.106332 -1.533104 9 1 0 -0.000003 -2.598485 -0.437424 10 1 0 -0.000018 -1.183205 1.580466 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7847228 5.8947029 4.5922940 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 70.0078994126 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\yhl211\year 3\phy computational\diels alder\BUTADIENE 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) (B) (A) (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= 9 Cut=1.00D-07 Err=7.77D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487972409180E-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 0.000000002 0.000002084 -0.000013090 2 6 -0.000000003 -0.000042402 0.000083146 3 1 0.000000005 0.000023163 0.000023122 4 1 0.000000000 0.000031863 -0.000040267 5 1 0.000000000 0.000009031 -0.000052911 6 6 -0.000000002 -0.000002084 -0.000013090 7 6 0.000000003 0.000042402 0.000083146 8 1 0.000000000 -0.000009031 -0.000052911 9 1 0.000000000 -0.000031863 -0.000040267 10 1 -0.000000005 -0.000023163 0.000023122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083146 RMS 0.000032120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048282 RMS 0.000025736 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= -2.67D-06 DEPred=-2.57D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-03 DXNew= 8.4853D-01 9.2644D-03 Trust test= 1.04D+00 RLast= 3.09D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01050 0.02149 0.02149 0.03148 0.03148 Eigenvalues --- 0.03148 0.03148 0.11651 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16448 0.22000 0.22768 Eigenvalues --- 0.36396 0.36605 0.36824 0.36829 0.36889 Eigenvalues --- 0.37693 0.53228 0.61951 0.86174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.82692738D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09228 -0.06860 -0.02368 Iteration 1 RMS(Cart)= 0.00031137 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.48D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52294 0.00001 0.00005 -0.00006 0.00000 2.52293 R2 2.08857 0.00003 0.00001 0.00009 0.00010 2.08867 R3 2.73907 0.00002 -0.00005 0.00010 0.00005 2.73912 R4 2.07432 0.00003 0.00000 0.00008 0.00008 2.07440 R5 2.07408 0.00005 0.00001 0.00012 0.00013 2.07421 R6 2.52294 0.00001 0.00005 -0.00006 0.00000 2.52293 R7 2.08857 0.00003 0.00001 0.00009 0.00010 2.08867 R8 2.07408 0.00005 0.00001 0.00012 0.00013 2.07421 R9 2.07432 0.00003 0.00000 0.00008 0.00008 2.07440 A1 2.09132 0.00001 -0.00004 0.00001 -0.00003 2.09129 A2 2.19332 -0.00004 0.00005 -0.00021 -0.00017 2.19315 A3 1.99855 0.00003 -0.00001 0.00021 0.00020 1.99875 A4 2.12732 0.00004 0.00009 0.00022 0.00032 2.12764 A5 2.14910 0.00001 0.00007 0.00003 0.00009 2.14920 A6 2.00676 -0.00005 -0.00016 -0.00025 -0.00041 2.00635 A7 2.19332 -0.00004 0.00005 -0.00021 -0.00017 2.19315 A8 1.99855 0.00003 -0.00001 0.00021 0.00020 1.99875 A9 2.09132 0.00001 -0.00004 0.00001 -0.00003 2.09129 A10 2.14910 0.00001 0.00007 0.00003 0.00009 2.14920 A11 2.12732 0.00004 0.00009 0.00022 0.00032 2.12764 A12 2.00676 -0.00005 -0.00016 -0.00025 -0.00041 2.00635 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 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D6 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D7 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D8 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 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 0.000048 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000869 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-5.669047D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3351 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1052 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4495 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0977 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0976 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3351 -DE/DX = 0.0 ! ! R7 R(6,10) 1.1052 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0976 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.8238 -DE/DX = 0.0 ! ! A2 A(2,1,6) 125.6678 -DE/DX = 0.0 ! ! A3 A(3,1,6) 114.5084 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.8866 -DE/DX = 0.0 ! ! A5 A(1,2,5) 123.1346 -DE/DX = 0.0 ! ! A6 A(4,2,5) 114.9788 -DE/DX = 0.0 ! ! A7 A(1,6,7) 125.6678 -DE/DX = 0.0 ! ! A8 A(1,6,10) 114.5084 -DE/DX = 0.0 ! ! A9 A(7,6,10) 119.8238 -DE/DX = 0.0 ! ! A10 A(6,7,8) 123.1346 -DE/DX = 0.0 ! ! A11 A(6,7,9) 121.8866 -DE/DX = 0.0 ! ! A12 A(8,7,9) 114.9788 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -179.9999 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0013 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9987 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -179.9987 -DE/DX = 0.0 ! ! D8 D(3,1,6,10) 0.0013 -DE/DX = 0.0 ! ! D9 D(1,6,7,8) 0.0 -DE/DX = 0.0 ! ! D10 D(1,6,7,9) 180.0 -DE/DX = 0.0 ! ! D11 D(10,6,7,8) -179.9999 -DE/DX = 0.0 ! ! D12 D(10,6,7,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000004 0.724727 0.579069 2 6 0 -0.000004 1.503192 -0.505565 3 1 0 0.000018 1.183205 1.584714 4 1 0 0.000003 2.598485 -0.433177 5 1 0 -0.000019 1.106332 -1.528857 6 6 0 -0.000004 -0.724727 0.579069 7 6 0 0.000004 -1.503192 -0.505565 8 1 0 0.000019 -1.106332 -1.528857 9 1 0 -0.000003 -2.598485 -0.433177 10 1 0 -0.000018 -1.183205 1.584714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335080 0.000000 3 H 1.105225 2.114629 0.000000 4 H 2.129698 1.097683 2.464732 0.000000 5 H 2.142189 1.097553 3.114519 1.851226 0.000000 6 C 1.449455 2.477913 2.156739 3.473958 2.792155 7 C 2.477913 3.006383 3.403820 4.102316 2.802987 8 H 2.792155 2.802987 3.864751 3.863442 2.212663 9 H 3.473958 4.102316 4.286381 5.196971 3.863442 10 H 2.156739 3.403820 2.366410 4.286381 3.864751 6 7 8 9 10 6 C 0.000000 7 C 1.335080 0.000000 8 H 2.142189 1.097553 0.000000 9 H 2.129698 1.097683 1.851226 0.000000 10 H 1.105225 2.114629 3.114519 2.464732 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 0.000004 0.724727 0.574822 2 6 0 -0.000004 1.503192 -0.509812 3 1 0 0.000018 1.183205 1.580466 4 1 0 0.000003 2.598485 -0.437424 5 1 0 -0.000019 1.106332 -1.533104 6 6 0 -0.000004 -0.724727 0.574822 7 6 0 0.000004 -1.503192 -0.509812 8 1 0 0.000019 -1.106332 -1.533104 9 1 0 -0.000003 -2.598485 -0.437424 10 1 0 -0.000018 -1.183205 1.580466 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7847228 5.8947029 4.5922940 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32735 -1.12534 -0.88835 -0.70103 -0.61969 Alpha occ. eigenvalues -- -0.55137 -0.51395 -0.44834 -0.44171 -0.43757 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01707 0.08501 0.14491 0.14523 0.15735 Alpha virt. eigenvalues -- 0.16931 0.18711 0.18933 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136359 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207960 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.880359 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887327 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.887994 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136359 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 0.000000 0.000000 0.000000 0.000000 3 H 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 C 4.207960 0.000000 0.000000 0.000000 8 H 0.000000 0.887994 0.000000 0.000000 9 H 0.000000 0.000000 0.887327 0.000000 10 H 0.000000 0.000000 0.000000 0.880359 Mulliken charges: 1 1 C -0.136359 2 C -0.207960 3 H 0.119641 4 H 0.112673 5 H 0.112006 6 C -0.136359 7 C -0.207960 8 H 0.112006 9 H 0.112673 10 H 0.119641 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016719 2 C 0.016719 6 C -0.016719 7 C 0.016719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0413 Tot= 0.0413 N-N= 7.000789941262D+01 E-N=-1.117220368929D+02 KE=-1.339914943258D+01 Symmetry A KE=-7.520877536629D+00 Symmetry B KE=-5.878271895947D+00 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RAM1|ZDO|C4H6|YHL211|17-Mar-2014|0 ||# opt am1 geom=connectivity||Title Card Required||0,1|C,0.000004159, 0.7247273029,0.5790693929|C,-0.0000041207,1.5031916567,-0.5055650323|H ,0.0000177883,1.1832047535,1.5847135274|H,0.0000027102,2.5984854628,-0 .4331771812|H,-0.0000185571,1.1063317129,-1.5288567069|C,-0.000004159, -0.7247273029,0.5790693929|C,0.0000041207,-1.5031916567,-0.5055650323| H,0.0000185571,-1.1063317129,-1.5288567069|H,-0.0000027102,-2.59848546 28,-0.4331771812|H,-0.0000177883,-1.1832047535,1.5847135274||Version=E M64W-G09RevD.01|State=1-A|HF=0.0487972|RMSD=1.813e-009|RMSF=3.212e-005 |Dipole=0.,0.,-0.0162454|PG=C02 [X(C4H6)]||@ ONLY A FOOL KNOWS EVERYTHING. -- THE CHEMIST ANALYST, SEPTEMBER 1946 Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 20:25:13 2014.