Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1380. 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 30-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Di els Alder\Cis-butandiene @ wrong level\cis-butadiene-AM1.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt am1 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 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; 1/14=-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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.64087 1.37771 0. H -1.1077 1.37771 0.9277 C -3.18087 1.37771 0. H -3.71403 1.37771 0.9277 C -3.86311 1.37771 -1.17094 H -3.33547 1.37771 -2.1018 H -4.93309 1.37771 -1.16459 C -0.96559 1.37771 -1.17498 H -1.49876 1.37771 -2.10268 H 0.10441 1.37771 -1.17498 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) 1.54 estimate D2E/DX2 ! ! R3 R(1,8) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.3552 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 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) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,8) 119.8865 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.8865 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.2269 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.8865 estimate D2E/DX2 ! ! A7 A(3,5,6) 120.2269 estimate D2E/DX2 ! ! A8 A(3,5,7) 119.8865 estimate D2E/DX2 ! ! A9 A(6,5,7) 119.8865 estimate D2E/DX2 ! ! A10 A(1,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(1,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 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(8,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(8,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,8,9) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,8,10) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,8,9) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,8,10) 180.0 estimate D2E/DX2 ! ! D9 D(1,3,5,6) 0.0 estimate D2E/DX2 ! ! D10 D(1,3,5,7) 180.0 estimate D2E/DX2 ! ! D11 D(4,3,5,6) 180.0 estimate D2E/DX2 ! ! D12 D(4,3,5,7) 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 -1.640867 1.377709 0.000000 2 1 0 -1.107703 1.377709 0.927705 3 6 0 -3.180867 1.377709 0.000000 4 1 0 -3.714031 1.377709 0.927705 5 6 0 -3.863110 1.377709 -1.170944 6 1 0 -3.335468 1.377709 -2.101801 7 1 0 -4.933091 1.377709 -1.164587 8 6 0 -0.965593 1.377709 -1.174977 9 1 0 -1.498756 1.377709 -2.102682 10 1 0 0.104407 1.377709 -1.174977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.271265 0.000000 4 H 2.271265 2.606328 1.070000 0.000000 5 C 2.511867 3.463611 1.355200 2.103938 0.000000 6 H 2.699859 3.760431 2.107479 3.053066 1.070000 7 H 3.492135 4.360193 2.103938 2.421527 1.070000 8 C 1.355200 2.107479 2.507591 3.460518 2.897521 9 H 2.107479 3.055514 2.692725 3.753756 2.541320 10 H 2.103938 2.427032 3.489068 4.359099 3.967520 6 7 8 9 10 6 H 0.000000 7 H 1.852234 0.000000 8 C 2.544663 3.967512 0.000000 9 H 1.836712 3.560152 1.070000 0.000000 10 H 3.562547 5.037510 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972523 -0.203627 0.000000 2 1 0 -2.028534 -0.031172 0.000000 3 6 0 0.000000 0.990442 0.000000 4 1 0 -0.382616 1.989694 0.000000 5 6 0 1.338757 0.779971 0.000000 6 1 0 1.727303 -0.216990 0.000000 7 1 0 2.009529 1.613616 0.000000 8 6 0 -0.487923 -1.469221 0.000000 9 1 0 0.568088 -1.641676 0.000000 10 1 0 -1.163637 -2.298866 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1267026 6.1247705 4.6392012 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0901296527 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') 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= 19 J= 15 Cut=1.00D-07 Err=1.07D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.632938530836E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 1.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.31352 -1.12256 -0.87865 -0.71357 -0.62561 Alpha occ. eigenvalues -- -0.54541 -0.51580 -0.45731 -0.44313 -0.42842 Alpha occ. eigenvalues -- -0.34550 Alpha virt. eigenvalues -- 0.01876 0.07540 0.13926 0.15428 0.16393 Alpha virt. eigenvalues -- 0.17278 0.18751 0.19449 0.20389 0.20887 Alpha virt. eigenvalues -- 0.21773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138646 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.872213 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.139102 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.872967 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.217986 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884907 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 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.885793 0.000000 0.000000 0.000000 8 C 0.000000 4.217758 0.000000 0.000000 9 H 0.000000 0.000000 0.884655 0.000000 10 H 0.000000 0.000000 0.000000 0.885972 Mulliken charges: 1 1 C -0.138646 2 H 0.127787 3 C -0.139102 4 H 0.127033 5 C -0.217986 6 H 0.115093 7 H 0.114207 8 C -0.217758 9 H 0.115345 10 H 0.114028 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010859 3 C -0.012069 5 C 0.011313 8 C 0.011614 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0042 Y= 0.0012 Z= 0.0000 Tot= 0.0044 N-N= 7.009012965272D+01 E-N=-1.118820599637D+02 KE=-1.339261962825D+01 Symmetry A' KE=-1.199923423231D+01 Symmetry A" KE=-1.393385395936D+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 -0.057752935 0.000000000 -0.040276120 2 1 0.001744149 0.000000000 0.019559863 3 6 0.056773764 0.000000000 -0.039473906 4 1 -0.001587556 0.000000000 0.019926122 5 6 0.024033734 0.000000000 0.045136233 6 1 0.000365804 0.000000000 -0.020581754 7 1 -0.019255964 0.000000000 -0.004586784 8 6 -0.023091753 0.000000000 0.045572220 9 1 -0.000482022 0.000000000 -0.020546958 10 1 0.019252780 0.000000000 -0.004728917 ------------------------------------------------------------------- Cartesian Forces: Max 0.057752935 RMS 0.024069475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.060329781 RMS 0.016237173 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 0.01463 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=-2.80010771D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.964 Iteration 1 RMS(Cart)= 0.12210678 RMS(Int)= 0.00587651 Iteration 2 RMS(Cart)= 0.00814216 RMS(Int)= 0.00002579 Iteration 3 RMS(Cart)= 0.00004114 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.22D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01783 0.00000 0.04292 0.04292 2.06493 R2 2.91018 -0.06033 0.00000 -0.18566 -0.18566 2.72452 R3 2.56096 -0.01975 0.00000 -0.03356 -0.03356 2.52740 R4 2.02201 0.01807 0.00000 0.04350 0.04350 2.06551 R5 2.56096 -0.01984 0.00000 -0.03371 -0.03371 2.52725 R6 2.02201 0.01809 0.00000 0.04355 0.04355 2.06555 R7 2.02201 0.01923 0.00000 0.04630 0.04630 2.06830 R8 2.02201 0.01805 0.00000 0.04347 0.04347 2.06548 R9 2.02201 0.01925 0.00000 0.04636 0.04636 2.06836 A1 2.09241 -0.01997 0.00000 -0.08792 -0.08792 2.00449 A2 2.09836 -0.00332 0.00000 -0.00257 -0.00257 2.09579 A3 2.09241 0.02328 0.00000 0.09049 0.09049 2.18290 A4 2.09241 -0.01977 0.00000 -0.08757 -0.08757 2.00484 A5 2.09836 0.02225 0.00000 0.08649 0.08649 2.18484 A6 2.09241 -0.00248 0.00000 0.00108 0.00108 2.09350 A7 2.09836 0.01008 0.00000 0.05170 0.05170 2.15005 A8 2.09241 -0.00029 0.00000 -0.00148 -0.00148 2.09093 A9 2.09241 -0.00979 0.00000 -0.05021 -0.05021 2.04220 A10 2.09836 0.01005 0.00000 0.05153 0.05153 2.14988 A11 2.09241 -0.00024 0.00000 -0.00125 -0.00125 2.09116 A12 2.09241 -0.00981 0.00000 -0.05027 -0.05027 2.04214 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.060330 0.000450 NO RMS Force 0.016237 0.000300 NO Maximum Displacement 0.319056 0.001800 NO RMS Displacement 0.126148 0.001200 NO Predicted change in Energy=-1.524226D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.691070 1.377709 -0.063432 2 1 0 -1.230792 1.377709 0.927613 3 6 0 -3.132822 1.377709 -0.061848 4 1 0 -3.591397 1.377709 0.930322 5 6 0 -3.904582 1.377709 -1.154056 6 1 0 -3.502813 1.377709 -2.170582 7 1 0 -4.994145 1.377709 -1.050225 8 6 0 -0.923788 1.377709 -1.158892 9 1 0 -1.329919 1.377709 -2.173641 10 1 0 0.166249 1.377709 -1.059818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092715 0.000000 3 C 1.441753 2.144003 0.000000 4 H 2.144479 2.360607 1.093020 0.000000 5 C 2.467611 3.388584 1.337361 2.107776 0.000000 6 H 2.778938 3.841991 2.140947 3.102169 1.093043 7 H 3.447328 4.251432 2.107467 2.426988 1.094499 8 C 1.337443 2.108970 2.466442 3.388355 2.980799 9 H 2.140890 3.102837 2.776711 3.840425 2.769195 10 H 2.107705 2.429322 3.446710 4.252124 4.071922 6 7 8 9 10 6 H 0.000000 7 H 1.865281 0.000000 8 C 2.770359 4.071808 0.000000 9 H 2.172896 3.832573 1.093004 0.000000 10 H 3.833512 5.160404 1.094530 1.865240 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902580 -0.200651 0.000000 2 1 0 -1.963255 0.062013 0.000000 3 6 0 0.000000 0.923627 0.000000 4 1 0 -0.485537 1.902885 0.000000 5 6 0 1.334758 0.840226 0.000000 6 1 0 1.874881 -0.110043 0.000000 7 1 0 1.936893 1.754207 0.000000 8 6 0 -0.530092 -1.485177 0.000000 9 1 0 0.515109 -1.804886 0.000000 10 1 0 -1.290610 -2.272329 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6836801 5.9886697 4.6440501 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1773379015 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\Cis-butandiene @ wrong level\cis-butadiene-AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003011 Ang= -0.35 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (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= 19 J= 6 Cut=1.00D-07 Err=1.35D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.494027420606E-01 A.U. after 11 cycles NFock= 10 Conv=0.18D-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 0.002646344 0.000000000 -0.008792682 2 1 0.003919230 0.000000000 0.007555882 3 6 -0.002990854 0.000000000 -0.008323558 4 1 -0.003714454 0.000000000 0.007508325 5 6 0.000592012 0.000000000 0.006893623 6 1 -0.000713380 0.000000000 -0.002532895 7 1 -0.003035368 0.000000000 -0.003429751 8 6 -0.000386085 0.000000000 0.007107638 9 1 0.000687856 0.000000000 -0.002556757 10 1 0.002994700 0.000000000 -0.003429825 ------------------------------------------------------------------- Cartesian Forces: Max 0.008792682 RMS 0.003913005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009862165 RMS 0.003212794 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.39D-02 DEPred=-1.52D-02 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.11D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01515 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15377 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16500 0.21584 0.22001 Eigenvalues --- 0.33796 0.35058 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38681 0.53930 0.54657 RFO step: Lambda=-1.23932858D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.00512. Iteration 1 RMS(Cart)= 0.02525266 RMS(Int)= 0.00009906 Iteration 2 RMS(Cart)= 0.00011351 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.57D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06493 0.00850 0.00022 0.02456 0.02478 2.08972 R2 2.72452 0.00986 -0.00095 0.02735 0.02640 2.75092 R3 2.52740 0.00097 -0.00017 0.00048 0.00031 2.52771 R4 2.06551 0.00837 0.00022 0.02424 0.02446 2.08997 R5 2.52725 0.00106 -0.00017 0.00064 0.00047 2.52771 R6 2.06555 0.00209 0.00022 0.00734 0.00757 2.07312 R7 2.06830 0.00270 0.00024 0.00907 0.00931 2.07761 R8 2.06548 0.00212 0.00022 0.00741 0.00763 2.07311 R9 2.06836 0.00267 0.00024 0.00901 0.00925 2.07761 A1 2.00449 -0.00086 -0.00045 -0.00663 -0.00708 1.99742 A2 2.09579 -0.00162 -0.00001 -0.00815 -0.00816 2.08763 A3 2.18290 0.00248 0.00046 0.01477 0.01524 2.19814 A4 2.00484 -0.00086 -0.00045 -0.00691 -0.00736 1.99748 A5 2.18484 0.00219 0.00044 0.01328 0.01373 2.19857 A6 2.09350 -0.00132 0.00001 -0.00637 -0.00637 2.08713 A7 2.15005 -0.00036 0.00026 -0.00025 0.00002 2.15007 A8 2.09093 0.00401 -0.00001 0.02492 0.02491 2.11584 A9 2.04220 -0.00365 -0.00026 -0.02467 -0.02493 2.01727 A10 2.14988 -0.00035 0.00026 -0.00024 0.00003 2.14991 A11 2.09116 0.00399 -0.00001 0.02482 0.02481 2.11598 A12 2.04214 -0.00364 -0.00026 -0.02458 -0.02484 2.01730 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.009862 0.000450 NO RMS Force 0.003213 0.000300 NO Maximum Displacement 0.068922 0.001800 NO RMS Displacement 0.025206 0.001200 NO Predicted change in Energy=-6.238346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.684463 1.377709 -0.069361 2 1 0 -1.225327 1.377709 0.936648 3 6 0 -3.140183 1.377709 -0.067122 4 1 0 -3.596345 1.377709 0.940386 5 6 0 -3.927485 1.377709 -1.148487 6 1 0 -3.538755 1.377709 -2.174354 7 1 0 -5.023010 1.377709 -1.055951 8 6 0 -0.900958 1.377709 -1.153480 9 1 0 -1.293447 1.377709 -2.177907 10 1 0 0.194894 1.377709 -1.064933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105830 0.000000 3 C 1.455722 2.161996 0.000000 4 H 2.162148 2.371021 1.105964 0.000000 5 C 2.489109 3.413128 1.337608 2.114957 0.000000 6 H 2.805244 3.876891 2.144594 3.115272 1.097047 7 H 3.481272 4.288688 2.126692 2.453718 1.099426 8 C 1.337607 2.115148 2.488835 3.413119 3.026530 9 H 2.144495 3.115300 2.804611 3.876479 2.828048 10 H 2.126769 2.454252 3.481144 4.288916 4.123225 6 7 8 9 10 6 H 0.000000 7 H 1.858449 0.000000 8 C 2.828455 4.123205 0.000000 9 H 2.245311 3.894665 1.097041 0.000000 10 H 3.894991 5.217912 1.099424 1.858460 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.900230 -0.217978 0.000000 2 1 0 -1.974339 0.044983 0.000000 3 6 0 0.000000 0.926012 0.000000 4 1 0 -0.508153 1.908324 0.000000 5 6 0 1.336594 0.873939 0.000000 6 1 0 1.900939 -0.066819 0.000000 7 1 0 1.942766 1.791159 0.000000 8 6 0 -0.534770 -1.504691 0.000000 9 1 0 0.512501 -1.831376 0.000000 10 1 0 -1.283279 -2.309967 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8503099 5.8245396 4.5527326 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9008784604 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\Cis-butandiene @ wrong level\cis-butadiene-AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 0.000000 -0.004656 Ang= -0.53 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (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= 19 J= 6 Cut=1.00D-07 Err=1.48D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.489064574767E-01 A.U. after 10 cycles NFock= 9 Conv=0.24D-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 -0.003945923 0.000000000 -0.002747168 2 1 -0.000572797 0.000000000 -0.000401415 3 6 0.003842080 0.000000000 -0.002653774 4 1 0.000628496 0.000000000 -0.000455928 5 6 0.002259421 0.000000000 0.004227328 6 1 -0.000275426 0.000000000 -0.000008462 7 1 0.001065979 0.000000000 -0.001100179 8 6 -0.002209180 0.000000000 0.004250866 9 1 0.000280210 0.000000000 -0.000020037 10 1 -0.001072861 0.000000000 -0.001091231 ------------------------------------------------------------------- Cartesian Forces: Max 0.004250866 RMS 0.001796130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007520528 RMS 0.001843845 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= -4.96D-04 DEPred=-6.24D-04 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 7.28D-02 DXNew= 8.4853D-01 2.1848D-01 Trust test= 7.96D-01 RLast= 7.28D-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 0.11574 0.16000 0.16000 Eigenvalues --- 0.16000 0.16042 0.16488 0.21997 0.24305 Eigenvalues --- 0.31408 0.37078 0.37230 0.37230 0.37230 Eigenvalues --- 0.37824 0.43014 0.53930 0.65458 RFO step: Lambda=-2.14069041D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.16148. Iteration 1 RMS(Cart)= 0.01421204 RMS(Int)= 0.00007157 Iteration 2 RMS(Cart)= 0.00007031 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.76D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08972 -0.00060 -0.00400 0.00765 0.00365 2.09337 R2 2.75092 -0.00752 -0.00426 -0.01204 -0.01631 2.73461 R3 2.52771 -0.00430 -0.00005 -0.00671 -0.00676 2.52095 R4 2.08997 -0.00067 -0.00395 0.00736 0.00341 2.09338 R5 2.52771 -0.00432 -0.00008 -0.00667 -0.00675 2.52096 R6 2.07312 -0.00009 -0.00122 0.00240 0.00118 2.07430 R7 2.07761 -0.00115 -0.00150 0.00054 -0.00096 2.07665 R8 2.07311 -0.00008 -0.00123 0.00244 0.00121 2.07432 R9 2.07761 -0.00116 -0.00149 0.00051 -0.00098 2.07663 A1 1.99742 0.00051 0.00114 -0.00044 0.00070 1.99812 A2 2.08763 0.00125 0.00132 0.00243 0.00375 2.09138 A3 2.19814 -0.00177 -0.00246 -0.00199 -0.00445 2.19369 A4 1.99748 0.00051 0.00119 -0.00060 0.00059 1.99807 A5 2.19857 -0.00183 -0.00222 -0.00276 -0.00498 2.19359 A6 2.08713 0.00132 0.00103 0.00336 0.00439 2.09152 A7 2.15007 -0.00034 0.00000 -0.00230 -0.00230 2.14777 A8 2.11584 0.00121 -0.00402 0.01587 0.01185 2.12769 A9 2.01727 -0.00088 0.00403 -0.01357 -0.00955 2.00773 A10 2.14991 -0.00032 0.00000 -0.00221 -0.00221 2.14769 A11 2.11598 0.00120 -0.00401 0.01576 0.01175 2.12773 A12 2.01730 -0.00088 0.00401 -0.01355 -0.00954 2.00776 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.007521 0.000450 NO RMS Force 0.001844 0.000300 NO Maximum Displacement 0.035922 0.001800 NO RMS Displacement 0.014231 0.001200 NO Predicted change in Energy=-1.271471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688912 1.377709 -0.066079 2 1 0 -1.228107 1.377709 0.941292 3 6 0 -3.136003 1.377709 -0.063626 4 1 0 -3.593347 1.377709 0.945329 5 6 0 -3.915995 1.377709 -1.145876 6 1 0 -3.519746 1.377709 -2.169530 7 1 0 -5.012401 1.377709 -1.071646 8 6 0 -0.912499 1.377709 -1.150890 9 1 0 -1.312205 1.377709 -2.173212 10 1 0 0.184137 1.377709 -1.080322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107762 0.000000 3 C 1.447093 2.156369 0.000000 4 H 2.156344 2.365244 1.107769 0.000000 5 C 2.475047 3.403088 1.334036 2.115948 0.000000 6 H 2.788631 3.863784 2.140582 3.115728 1.097671 7 H 3.472282 4.286350 2.130017 2.466151 1.098916 8 C 1.334029 2.115853 2.475099 3.403099 3.003500 9 H 2.140541 3.115639 2.788654 3.863794 2.799132 10 H 2.130023 2.466040 3.472319 4.286333 4.100656 6 7 8 9 10 6 H 0.000000 7 H 1.852935 0.000000 8 C 2.799172 4.100668 0.000000 9 H 2.207544 3.860686 1.097682 0.000000 10 H 3.860716 5.196545 1.098904 1.852957 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.923585 0.000000 2 1 0 -0.504420 -1.909839 0.000000 3 6 0 -0.899427 0.210042 0.000000 4 1 0 -1.974536 -0.056967 0.000000 5 6 0 -0.534232 1.493118 0.000000 6 1 0 0.514516 1.817169 0.000000 7 1 0 -1.272465 2.307139 0.000000 8 6 0 1.332504 -0.859818 0.000000 9 1 0 1.886546 0.087781 0.000000 10 1 0 1.957294 -1.763824 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8040474 5.9058223 4.5999853 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0246542047 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\Cis-butandiene @ wrong level\cis-butadiene-AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.784667 0.000000 0.000000 -0.619917 Ang= -76.62 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (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= 19 J= 6 Cut=1.00D-07 Err=1.12D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488155421633E-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 0.001882720 0.000000000 0.002723357 2 1 -0.000523061 0.000000000 -0.001398442 3 6 -0.001860045 0.000000000 0.002712372 4 1 0.000512234 0.000000000 -0.001413029 5 6 -0.001670614 0.000000000 -0.001046224 6 1 -0.000224370 0.000000000 -0.000088377 7 1 0.000802477 0.000000000 -0.000164614 8 6 0.001645853 0.000000000 -0.001076783 9 1 0.000232154 0.000000000 -0.000086986 10 1 -0.000797348 0.000000000 -0.000161275 ------------------------------------------------------------------- Cartesian Forces: Max 0.002723357 RMS 0.001087391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002440315 RMS 0.000740533 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= -9.09D-05 DEPred=-1.27D-04 R= 7.15D-01 TightC=F SS= 1.41D+00 RLast= 3.06D-02 DXNew= 8.4853D-01 9.1806D-02 Trust test= 7.15D-01 RLast= 3.06D-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 0.10954 0.16000 0.16000 Eigenvalues --- 0.16000 0.16109 0.16481 0.21998 0.23265 Eigenvalues --- 0.36279 0.37230 0.37230 0.37230 0.37354 Eigenvalues --- 0.39684 0.42719 0.53930 0.75806 RFO step: Lambda=-1.63320581D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.22187. Iteration 1 RMS(Cart)= 0.00211983 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.50D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09337 -0.00149 -0.00081 -0.00305 -0.00386 2.08951 R2 2.73461 0.00244 0.00362 0.00039 0.00400 2.73862 R3 2.52095 0.00171 0.00150 0.00046 0.00196 2.52291 R4 2.09338 -0.00150 -0.00076 -0.00311 -0.00387 2.08951 R5 2.52096 0.00169 0.00150 0.00043 0.00193 2.52289 R6 2.07430 0.00000 -0.00026 0.00001 -0.00025 2.07404 R7 2.07665 -0.00081 0.00021 -0.00226 -0.00204 2.07461 R8 2.07432 0.00000 -0.00027 0.00001 -0.00026 2.07406 R9 2.07663 -0.00081 0.00022 -0.00225 -0.00203 2.07460 A1 1.99812 -0.00004 -0.00016 0.00034 0.00018 1.99830 A2 2.09138 -0.00026 -0.00083 0.00043 -0.00040 2.09098 A3 2.19369 0.00030 0.00099 -0.00077 0.00021 2.19390 A4 1.99807 -0.00003 -0.00013 0.00035 0.00021 1.99829 A5 2.19359 0.00031 0.00110 -0.00081 0.00030 2.19389 A6 2.09152 -0.00028 -0.00097 0.00046 -0.00051 2.09101 A7 2.14777 0.00026 0.00051 0.00067 0.00118 2.14895 A8 2.12769 -0.00001 -0.00263 0.00211 -0.00052 2.12717 A9 2.00773 -0.00024 0.00212 -0.00278 -0.00066 2.00706 A10 2.14769 0.00027 0.00049 0.00074 0.00123 2.14892 A11 2.12773 -0.00002 -0.00261 0.00207 -0.00054 2.12719 A12 2.00776 -0.00025 0.00212 -0.00281 -0.00069 2.00707 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.002440 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.006581 0.001800 NO RMS Displacement 0.002120 0.001200 NO Predicted change in Energy=-1.637784D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.687834 1.377709 -0.065361 2 1 0 -1.227713 1.377709 0.940079 3 6 0 -3.137045 1.377709 -0.062933 4 1 0 -3.593779 1.377709 0.944049 5 6 0 -3.917934 1.377709 -1.145796 6 1 0 -3.523229 1.377709 -2.169903 7 1 0 -5.013203 1.377709 -1.070768 8 6 0 -0.910564 1.377709 -1.150833 9 1 0 -1.308722 1.377709 -2.173609 10 1 0 0.184945 1.377709 -1.079484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105722 0.000000 3 C 1.449213 2.156752 0.000000 4 H 2.156742 2.366069 1.105721 0.000000 5 C 2.478041 3.404139 1.335059 2.114835 0.000000 6 H 2.792449 3.865408 2.142069 3.114751 1.097537 7 H 3.474035 4.286424 2.129718 2.464599 1.097835 8 C 1.335065 2.114828 2.478052 3.404141 3.007375 9 H 2.142063 3.114741 2.792439 3.865394 2.804351 10 H 2.129729 2.464597 3.474045 4.286425 4.103415 6 7 8 9 10 6 H 0.000000 7 H 1.851518 0.000000 8 C 2.804375 4.103420 0.000000 9 H 2.214509 3.865156 1.097543 0.000000 10 H 3.865173 5.198154 1.097829 1.851526 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.924712 0.000000 2 1 0 -0.503655 -1.909066 0.000000 3 6 0 -0.900348 0.210890 0.000000 4 1 0 -1.973619 -0.055020 0.000000 5 6 0 -0.534807 1.494931 0.000000 6 1 0 0.513447 1.820127 0.000000 7 1 0 -1.272691 2.307807 0.000000 8 6 0 1.333574 -0.861647 0.000000 9 1 0 1.889244 0.084837 0.000000 10 1 0 1.956755 -1.765458 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7953171 5.8918802 4.5910972 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0047990780 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\Cis-butandiene @ wrong level\cis-butadiene-AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000164 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (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= 19 J= 6 Cut=1.00D-07 Err=7.63D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487977225925E-01 A.U. after 8 cycles NFock= 7 Conv=0.63D-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 0.000293283 0.000000000 0.000293484 2 1 -0.000098457 0.000000000 -0.000251638 3 6 -0.000282442 0.000000000 0.000298572 4 1 0.000095732 0.000000000 -0.000252268 5 6 -0.000013672 0.000000000 0.000087578 6 1 -0.000025070 0.000000000 -0.000066468 7 1 0.000073923 0.000000000 -0.000067481 8 6 0.000000721 0.000000000 0.000089086 9 1 0.000027826 0.000000000 -0.000064265 10 1 -0.000071846 0.000000000 -0.000066599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298572 RMS 0.000133197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000269786 RMS 0.000087687 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= -1.78D-05 DEPred=-1.64D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 8.18D-03 DXNew= 8.4853D-01 2.4538D-02 Trust test= 1.09D+00 RLast= 8.18D-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 0.10711 0.15999 0.16000 Eigenvalues --- 0.16000 0.16040 0.16641 0.21997 0.23258 Eigenvalues --- 0.35288 0.36801 0.37230 0.37230 0.37230 Eigenvalues --- 0.37653 0.43491 0.53931 0.77056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.99876674D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10351 -0.10351 Iteration 1 RMS(Cart)= 0.00092509 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.86D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08951 -0.00027 -0.00040 -0.00045 -0.00085 2.08866 R2 2.73862 0.00015 0.00041 0.00008 0.00050 2.73911 R3 2.52291 0.00001 0.00020 -0.00021 -0.00001 2.52290 R4 2.08951 -0.00027 -0.00040 -0.00045 -0.00085 2.08865 R5 2.52289 0.00002 0.00020 -0.00019 0.00001 2.52290 R6 2.07404 0.00005 -0.00003 0.00020 0.00018 2.07422 R7 2.07461 -0.00008 -0.00021 -0.00007 -0.00028 2.07432 R8 2.07406 0.00005 -0.00003 0.00019 0.00017 2.07422 R9 2.07460 -0.00008 -0.00021 -0.00007 -0.00028 2.07432 A1 1.99830 0.00008 0.00002 0.00040 0.00042 1.99872 A2 2.09098 0.00005 -0.00004 0.00029 0.00025 2.09123 A3 2.19390 -0.00013 0.00002 -0.00069 -0.00067 2.19323 A4 1.99829 0.00008 0.00002 0.00040 0.00042 1.99871 A5 2.19389 -0.00013 0.00003 -0.00069 -0.00066 2.19323 A6 2.09101 0.00005 -0.00005 0.00029 0.00024 2.09125 A7 2.14895 0.00002 0.00012 0.00006 0.00019 2.14914 A8 2.12717 0.00005 -0.00005 0.00056 0.00050 2.12767 A9 2.00706 -0.00008 -0.00007 -0.00062 -0.00069 2.00637 A10 2.14892 0.00003 0.00013 0.00008 0.00021 2.14913 A11 2.12719 0.00005 -0.00006 0.00054 0.00049 2.12768 A12 2.00707 -0.00008 -0.00007 -0.00063 -0.00070 2.00638 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000270 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.002146 0.001800 NO RMS Displacement 0.000925 0.001200 YES Predicted change in Energy=-5.117845D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.687698 1.377709 -0.064695 2 1 0 -1.227346 1.377709 0.940142 3 6 0 -3.137172 1.377709 -0.062263 4 1 0 -3.594144 1.377709 0.944114 5 6 0 -3.917350 1.377709 -1.145646 6 1 0 -3.522123 1.377709 -2.169653 7 1 0 -5.012555 1.377709 -1.071904 8 6 0 -0.911157 1.377709 -1.150684 9 1 0 -1.309820 1.377709 -2.173358 10 1 0 0.184287 1.377709 -1.080612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105270 0.000000 3 C 1.449476 2.156908 0.000000 4 H 2.156903 2.366802 1.105269 0.000000 5 C 2.477862 3.403914 1.335064 2.114606 0.000000 6 H 2.792124 3.864819 2.142260 3.114600 1.097631 7 H 3.474067 4.286740 2.129891 2.464998 1.097685 8 C 1.335061 2.114599 2.477862 3.403909 3.006196 9 H 2.142254 3.114593 2.792121 3.864812 2.802749 10 H 2.129887 2.464986 3.474065 4.286731 4.102152 6 7 8 9 10 6 H 0.000000 7 H 1.851065 0.000000 8 C 2.802755 4.102154 0.000000 9 H 2.212306 3.863088 1.097631 0.000000 10 H 3.863092 5.196849 1.097683 1.851067 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.925062 0.000000 2 1 0 -0.502798 -1.909347 0.000000 3 6 0 -0.900790 0.210525 0.000000 4 1 0 -1.973669 -0.055085 0.000000 5 6 0 -0.534711 1.494418 0.000000 6 1 0 0.513708 1.819398 0.000000 7 1 0 -1.271745 2.307863 0.000000 8 6 0 1.333512 -0.860780 0.000000 9 1 0 1.888561 0.086171 0.000000 10 1 0 1.957875 -1.763598 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7823926 5.8951755 4.5924670 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0077706456 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= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\Cis-butandiene @ wrong level\cis-butadiene-AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000122 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (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= 19 J= 6 Cut=1.00D-07 Err=1.04D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487971831850E-01 A.U. after 8 cycles NFock= 7 Conv=0.21D-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 0.000007784 0.000000000 0.000026211 2 1 -0.000006167 0.000000000 -0.000000261 3 6 -0.000008416 0.000000000 0.000021689 4 1 0.000004888 0.000000000 -0.000000026 5 6 0.000038400 0.000000000 -0.000009175 6 1 -0.000008471 0.000000000 -0.000006857 7 1 -0.000024559 0.000000000 -0.000005507 8 6 -0.000038312 0.000000000 -0.000013067 9 1 0.000009162 0.000000000 -0.000007104 10 1 0.000025691 0.000000000 -0.000005903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038400 RMS 0.000014294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025262 RMS 0.000010744 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= -5.39D-07 DEPred=-5.12D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.19D-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 0.10309 0.15915 0.16000 Eigenvalues --- 0.16000 0.16004 0.16412 0.21989 0.22223 Eigenvalues --- 0.35722 0.37128 0.37230 0.37230 0.37231 Eigenvalues --- 0.39416 0.43939 0.53937 0.76097 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-7.60066773D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07998 -0.08734 0.00736 Iteration 1 RMS(Cart)= 0.00012784 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.69D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08866 0.00000 -0.00004 0.00002 -0.00002 2.08863 R2 2.73911 0.00000 0.00001 0.00000 0.00001 2.73912 R3 2.52290 0.00002 -0.00001 0.00006 0.00004 2.52294 R4 2.08865 0.00000 -0.00004 0.00002 -0.00002 2.08863 R5 2.52290 0.00001 -0.00001 0.00005 0.00003 2.52294 R6 2.07422 0.00000 0.00002 0.00000 0.00002 2.07424 R7 2.07432 0.00002 -0.00001 0.00007 0.00006 2.07438 R8 2.07422 0.00000 0.00002 0.00000 0.00002 2.07424 R9 2.07432 0.00003 -0.00001 0.00007 0.00006 2.07438 A1 1.99872 0.00000 0.00003 -0.00002 0.00001 1.99873 A2 2.09123 0.00002 0.00002 0.00007 0.00009 2.09133 A3 2.19323 -0.00002 -0.00005 -0.00005 -0.00011 2.19312 A4 1.99871 0.00001 0.00003 -0.00001 0.00002 1.99873 A5 2.19323 -0.00002 -0.00006 -0.00005 -0.00011 2.19312 A6 2.09125 0.00002 0.00002 0.00006 0.00008 2.09133 A7 2.14914 0.00001 0.00001 0.00007 0.00007 2.14921 A8 2.12767 0.00000 0.00004 0.00000 0.00004 2.12772 A9 2.00637 -0.00001 -0.00005 -0.00006 -0.00011 2.00626 A10 2.14913 0.00001 0.00001 0.00007 0.00008 2.14921 A11 2.12768 0.00000 0.00004 0.00000 0.00004 2.12772 A12 2.00638 -0.00001 -0.00005 -0.00007 -0.00012 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000025 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000318 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-8.152601D-09 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) 1.4495 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3351 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1053 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3351 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0976 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0977 -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) 114.5181 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8189 -DE/DX = 0.0 ! ! A3 A(3,1,8) 125.663 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.5178 -DE/DX = 0.0 ! ! A5 A(1,3,5) 125.6627 -DE/DX = 0.0 ! ! A6 A(4,3,5) 119.8195 -DE/DX = 0.0 ! ! A7 A(3,5,6) 123.1365 -DE/DX = 0.0 ! ! A8 A(3,5,7) 121.9068 -DE/DX = 0.0 ! ! A9 A(6,5,7) 114.9567 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.1362 -DE/DX = 0.0 ! ! A11 A(1,8,10) 121.9068 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.957 -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(8,1,3,4) 180.0 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) 180.0 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 0.0 -DE/DX = 0.0 ! ! D10 D(1,3,5,7) 180.0 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) 180.0 -DE/DX = 0.0 ! ! D12 D(4,3,5,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.687698 1.377709 -0.064695 2 1 0 -1.227346 1.377709 0.940142 3 6 0 -3.137172 1.377709 -0.062263 4 1 0 -3.594144 1.377709 0.944114 5 6 0 -3.917350 1.377709 -1.145646 6 1 0 -3.522123 1.377709 -2.169653 7 1 0 -5.012555 1.377709 -1.071904 8 6 0 -0.911157 1.377709 -1.150684 9 1 0 -1.309820 1.377709 -2.173358 10 1 0 0.184287 1.377709 -1.080612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105270 0.000000 3 C 1.449476 2.156908 0.000000 4 H 2.156903 2.366802 1.105269 0.000000 5 C 2.477862 3.403914 1.335064 2.114606 0.000000 6 H 2.792124 3.864819 2.142260 3.114600 1.097631 7 H 3.474067 4.286740 2.129891 2.464998 1.097685 8 C 1.335061 2.114599 2.477862 3.403909 3.006196 9 H 2.142254 3.114593 2.792121 3.864812 2.802749 10 H 2.129887 2.464986 3.474065 4.286731 4.102152 6 7 8 9 10 6 H 0.000000 7 H 1.851065 0.000000 8 C 2.802755 4.102154 0.000000 9 H 2.212306 3.863088 1.097631 0.000000 10 H 3.863092 5.196849 1.097683 1.851067 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.925062 0.000000 2 1 0 -0.502798 -1.909347 0.000000 3 6 0 -0.900790 0.210525 0.000000 4 1 0 -1.973669 -0.055085 0.000000 5 6 0 -0.534711 1.494418 0.000000 6 1 0 0.513708 1.819398 0.000000 7 1 0 -1.271745 2.307863 0.000000 8 6 0 1.333512 -0.860780 0.000000 9 1 0 1.888561 0.086171 0.000000 10 1 0 1.957875 -1.763598 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7823926 5.8951755 4.5924670 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.32734 -1.12532 -0.88834 -0.70104 -0.61968 Alpha occ. eigenvalues -- -0.55138 -0.51394 -0.44832 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34382 Alpha virt. eigenvalues -- 0.01708 0.08501 0.14489 0.14521 0.15733 Alpha virt. eigenvalues -- 0.16932 0.18711 0.18932 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136327 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.880348 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136326 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.880347 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207981 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888022 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 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.887324 0.000000 0.000000 0.000000 8 C 0.000000 4.207981 0.000000 0.000000 9 H 0.000000 0.000000 0.888022 0.000000 10 H 0.000000 0.000000 0.000000 0.887323 Mulliken charges: 1 1 C -0.136327 2 H 0.119652 3 C -0.136326 4 H 0.119653 5 C -0.207981 6 H 0.111978 7 H 0.112676 8 C -0.207981 9 H 0.111978 10 H 0.112677 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016675 3 C -0.016673 5 C 0.016674 8 C 0.016674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0325 Y= 0.0257 Z= 0.0000 Tot= 0.0414 N-N= 7.000777064558D+01 E-N=-1.117220019268D+02 KE=-1.339907637523D+01 Symmetry A' KE=-1.198988107219D+01 Symmetry A" KE=-1.409195303047D+00 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RAM1|ZDO|C4H6|LNW13|30-Oct-2015|0| |# opt am1 geom=connectivity integral=grid=ultrafine||Title Card Requi red||0,1|C,-1.6876984227,1.37770896,-0.0646951923|H,-1.2273458814,1.37 770896,0.9401421309|C,-3.1371723502,1.37770896,-0.0622631176|H,-3.5941 443161,1.37770896,0.9441142163|C,-3.9173495392,1.37770896,-1.145646115 3|H,-3.5221227378,1.37770896,-2.1696527394|H,-5.0125548324,1.37770896, -1.0719037927|C,-0.9111574516,1.37770896,-1.1506839362|H,-1.3098198029 ,1.37770896,-2.1733584748|H,0.1842870743,1.37770896,-1.080612389||Vers ion=EM64W-G09RevD.01|State=1-A'|HF=0.0487972|RMSD=2.135e-009|RMSF=1.42 9e-005|Dipole=-0.0000282,0.,-0.0162986|PG=CS [SG(C4H6)]||@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 30 12:43:43 2015.