Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7536. 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 08-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride \Maleic_opt.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 -3.03727 -0.05125 -0.33651 C -1.75855 -0.12344 0.02535 H -3.65814 -0.86819 -0.63988 H -1.15977 -1.00923 0.06712 C -1.29891 1.30145 0.35386 C -3.44936 1.42285 -0.25469 O -2.41031 2.23082 0.35071 O -4.55008 1.87465 -0.6644 O -0.10626 1.62378 0.59315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3309 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,6) 1.5328 estimate D2E/DX2 ! ! R4 R(2,4) 1.07 estimate D2E/DX2 ! ! R5 R(2,5) 1.5328 estimate D2E/DX2 ! ! R6 R(5,7) 1.4488 estimate D2E/DX2 ! ! R7 R(5,9) 1.2584 estimate D2E/DX2 ! ! R8 R(6,7) 1.4488 estimate D2E/DX2 ! ! R9 R(6,8) 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,3) 126.3835 estimate D2E/DX2 ! ! A2 A(2,1,6) 107.2152 estimate D2E/DX2 ! ! A3 A(3,1,6) 126.3972 estimate D2E/DX2 ! ! A4 A(1,2,4) 126.3835 estimate D2E/DX2 ! ! A5 A(1,2,5) 107.2152 estimate D2E/DX2 ! ! A6 A(4,2,5) 126.3972 estimate D2E/DX2 ! ! A7 A(2,5,7) 111.4582 estimate D2E/DX2 ! ! A8 A(2,5,9) 124.2679 estimate D2E/DX2 ! ! A9 A(7,5,9) 124.2738 estimate D2E/DX2 ! ! A10 A(1,6,7) 111.4582 estimate D2E/DX2 ! ! A11 A(1,6,8) 124.2679 estimate D2E/DX2 ! ! A12 A(7,6,8) 124.2738 estimate D2E/DX2 ! ! A13 A(5,7,6) 101.1473 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 179.2941 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -179.2941 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -7.8256 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 172.0267 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 172.8804 estimate D2E/DX2 ! ! D8 D(3,1,6,8) -7.2674 estimate D2E/DX2 ! ! D9 D(1,2,5,7) 7.8256 estimate D2E/DX2 ! ! D10 D(1,2,5,9) -172.0267 estimate D2E/DX2 ! ! D11 D(4,2,5,7) -172.8804 estimate D2E/DX2 ! ! D12 D(4,2,5,9) 7.2674 estimate D2E/DX2 ! ! D13 D(2,5,7,6) -11.8171 estimate D2E/DX2 ! ! D14 D(9,5,7,6) 168.0351 estimate D2E/DX2 ! ! D15 D(1,6,7,5) 11.8171 estimate D2E/DX2 ! ! D16 D(8,6,7,5) -168.0351 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.037267 -0.051253 -0.336509 2 6 0 -1.758551 -0.123441 0.025351 3 1 0 -3.658141 -0.868185 -0.639885 4 1 0 -1.159771 -1.009227 0.067122 5 6 0 -1.298914 1.301447 0.353861 6 6 0 -3.449364 1.422847 -0.254689 7 8 0 -2.410315 2.230821 0.350714 8 8 0 -4.550084 1.874649 -0.664399 9 8 0 -0.106263 1.623780 0.593145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330890 0.000000 3 H 1.070000 2.146072 0.000000 4 H 2.146072 1.070000 2.600309 0.000000 5 C 2.308307 1.532805 3.355710 2.332551 0.000000 6 C 1.532805 2.308307 2.332551 3.355710 2.238193 7 O 2.464388 2.464388 3.484566 3.484566 1.448778 8 O 2.470876 3.501539 2.884320 4.510664 3.454783 9 O 3.501539 2.470876 4.510664 2.884320 1.258400 6 7 8 9 6 C 0.000000 7 O 1.448778 0.000000 8 O 1.258400 2.394979 0.000000 9 O 3.454783 2.394979 4.625137 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.447826 1.202450 -0.665445 2 6 0 -0.447826 1.202450 0.665445 3 1 0 -0.769141 2.001700 -1.300154 4 1 0 -0.769141 2.001700 1.300154 5 6 0 0.081530 -0.162641 1.119097 6 6 0 0.081530 -0.162641 -1.119097 7 8 0 0.578670 -0.936871 0.000000 8 8 0 0.081530 -0.561634 -2.312569 9 8 0 0.081530 -0.561634 2.312569 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3897424 2.3360298 1.7242743 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 174.8926020771 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= 30 RedAO= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") Virtual (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") 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=890489. 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= 17 J= 13 Cut=1.00D-07 Err=7.60D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.940299876470E-01 A.U. after 15 cycles NFock= 14 Conv=0.20D-08 -V/T= 0.9960 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.52664 -1.42769 -1.37527 -1.28921 -0.96817 Alpha occ. eigenvalues -- -0.85697 -0.83362 -0.69214 -0.65117 -0.64242 Alpha occ. eigenvalues -- -0.60767 -0.58016 -0.56632 -0.54659 -0.48329 Alpha occ. eigenvalues -- -0.44841 -0.44570 -0.44150 Alpha virt. eigenvalues -- -0.05721 0.01560 0.02556 0.02683 0.04972 Alpha virt. eigenvalues -- 0.08042 0.12438 0.12602 0.13904 0.15757 Alpha virt. eigenvalues -- 0.19559 0.19906 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.152911 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.152911 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.809404 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.809404 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.701945 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.701945 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 O 6.193107 0.000000 0.000000 8 O 0.000000 6.239187 0.000000 9 O 0.000000 0.000000 6.239187 Mulliken charges: 1 1 C -0.152911 2 C -0.152911 3 H 0.190596 4 H 0.190596 5 C 0.298055 6 C 0.298055 7 O -0.193107 8 O -0.239187 9 O -0.239187 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037685 2 C 0.037685 5 C 0.298055 6 C 0.298055 7 O -0.193107 8 O -0.239187 9 O -0.239187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2780 Y= 3.7911 Z= 0.0000 Tot= 4.0007 N-N= 1.748926020771D+02 E-N=-2.976708505201D+02 KE=-2.353655285926D+01 Symmetry A' KE=-1.458147197010D+01 Symmetry A" KE=-8.955080889159D+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 -0.002282475 0.038492974 0.004499687 2 6 0.003592679 0.038161301 0.006162281 3 1 -0.016927780 -0.004235267 -0.005546484 4 1 0.016781801 -0.006138293 0.003992899 5 6 0.065777815 0.002078242 0.018429353 6 6 -0.065077542 0.009465491 -0.018601050 7 8 0.005082819 -0.063319302 -0.030592958 8 8 0.081031113 -0.012023167 0.034741913 9 8 -0.087978430 -0.002481978 -0.013085640 ------------------------------------------------------------------- Cartesian Forces: Max 0.087978430 RMS 0.035398520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086505664 RMS 0.026248004 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00549 0.00564 0.00808 0.01357 0.01515 Eigenvalues --- 0.02070 0.15997 0.15999 0.22616 0.24612 Eigenvalues --- 0.25000 0.25000 0.28204 0.29069 0.36973 Eigenvalues --- 0.37230 0.37230 0.37312 0.56932 0.80209 Eigenvalues --- 0.80209 RFO step: Lambda=-4.97796014D-02 EMin= 5.49489452D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.889 Iteration 1 RMS(Cart)= 0.06465089 RMS(Int)= 0.00323408 Iteration 2 RMS(Cart)= 0.00351518 RMS(Int)= 0.00091466 Iteration 3 RMS(Cart)= 0.00000765 RMS(Int)= 0.00091464 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091464 ClnCor: largest displacement from symmetrization is 5.49D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51502 0.02770 0.00000 0.04168 0.04125 2.55627 R2 2.02201 0.01463 0.00000 0.03082 0.03082 2.05282 R3 2.89658 -0.02986 0.00000 -0.07588 -0.07601 2.82057 R4 2.02201 0.01463 0.00000 0.03082 0.03082 2.05282 R5 2.89658 -0.02986 0.00000 -0.07588 -0.07601 2.82057 R6 2.73779 -0.04305 0.00000 -0.09207 -0.09173 2.64607 R7 2.37803 -0.08651 0.00000 -0.09029 -0.09029 2.28774 R8 2.73779 -0.04305 0.00000 -0.09207 -0.09173 2.64607 R9 2.37803 -0.08651 0.00000 -0.09029 -0.09029 2.28774 A1 2.20581 0.01301 0.00000 0.04671 0.04720 2.25301 A2 1.87126 -0.00370 0.00000 0.00122 0.00014 1.87140 A3 2.20605 -0.00929 0.00000 -0.04776 -0.04726 2.15878 A4 2.20581 0.01301 0.00000 0.04671 0.04720 2.25301 A5 1.87126 -0.00370 0.00000 0.00122 0.00014 1.87140 A6 2.20605 -0.00929 0.00000 -0.04776 -0.04726 2.15878 A7 1.94531 -0.01193 0.00000 -0.03626 -0.03659 1.90872 A8 2.16888 0.03073 0.00000 0.09155 0.09144 2.26032 A9 2.16899 -0.01881 0.00000 -0.05537 -0.05536 2.11363 A10 1.94531 -0.01193 0.00000 -0.03626 -0.03659 1.90872 A11 2.16888 0.03073 0.00000 0.09155 0.09144 2.26032 A12 2.16899 -0.01881 0.00000 -0.05537 -0.05536 2.11363 A13 1.76535 0.03224 0.00000 0.08384 0.08475 1.85010 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12927 0.00196 0.00000 0.01411 0.01361 -3.14031 D3 -3.12927 -0.00196 0.00000 -0.01411 -0.01361 3.14031 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.13658 0.00429 0.00000 0.04005 0.03854 -0.09805 D6 3.00243 0.00185 0.00000 0.00830 0.00639 3.00882 D7 3.01733 0.00213 0.00000 0.02508 0.02501 3.04235 D8 -0.12684 -0.00031 0.00000 -0.00667 -0.00713 -0.13397 D9 0.13658 -0.00429 0.00000 -0.04005 -0.03854 0.09805 D10 -3.00243 -0.00185 0.00000 -0.00830 -0.00639 -3.00882 D11 -3.01733 -0.00213 0.00000 -0.02508 -0.02501 -3.04235 D12 0.12684 0.00031 0.00000 0.00667 0.00713 0.13397 D13 -0.20625 0.00219 0.00000 0.05038 0.05025 -0.15600 D14 2.93277 -0.00016 0.00000 0.01889 0.02153 2.95430 D15 0.20625 -0.00219 0.00000 -0.05038 -0.05025 0.15600 D16 -2.93277 0.00016 0.00000 -0.01889 -0.02153 -2.95430 Item Value Threshold Converged? Maximum Force 0.086506 0.000450 NO RMS Force 0.026248 0.000300 NO Maximum Displacement 0.180127 0.001800 NO RMS Displacement 0.065136 0.001200 NO Predicted change in Energy=-2.708641D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.046514 -0.045104 -0.342744 2 6 0 -1.746827 -0.118476 0.025051 3 1 0 -3.717697 -0.842415 -0.649132 4 1 0 -1.101853 -0.990089 0.091119 5 6 0 -1.300560 1.268238 0.350127 6 6 0 -3.449482 1.389553 -0.257991 7 8 0 -2.398175 2.135502 0.288800 8 8 0 -4.476987 1.923105 -0.611759 9 8 0 -0.190575 1.681122 0.601241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352718 0.000000 3 H 1.086308 2.205208 0.000000 4 H 2.205208 1.086308 2.722576 0.000000 5 C 2.292007 1.492583 3.360942 2.281800 0.000000 6 C 1.492583 2.292007 2.281800 3.360942 2.236602 7 O 2.360981 2.360981 3.389520 3.389520 1.400238 8 O 2.447952 3.468048 2.868104 4.513564 3.382863 9 O 3.468048 2.447952 4.513564 2.868104 1.210619 6 7 8 9 6 C 0.000000 7 O 1.400238 0.000000 8 O 1.210619 2.275429 0.000000 9 O 3.382863 2.275429 4.461306 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.311440 1.235131 -0.676359 2 6 0 -0.311440 1.235131 0.676359 3 1 0 -0.528613 2.049854 -1.361288 4 1 0 -0.528613 2.049854 1.361288 5 6 0 0.057533 -0.141949 1.118301 6 6 0 0.057533 -0.141949 -1.118301 7 8 0 0.397947 -0.912784 0.000000 8 8 0 0.057533 -0.619726 -2.230653 9 8 0 0.057533 -0.619726 2.230653 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5968397 2.4698048 1.8062523 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.3739110159 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= 30 RedAO= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride\Maleic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998505 0.000000 0.000000 0.054663 Ang= 6.27 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890489. 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= 17 J= 2 Cut=1.00D-07 Err=2.66D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.117599020866 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9951 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 0.013863144 -0.006423582 0.003666049 2 6 -0.014316793 -0.004832725 -0.004308515 3 1 -0.003665558 0.000148389 -0.001426442 4 1 0.003862767 -0.000276612 0.000703978 5 6 0.007774386 -0.016616312 0.001218619 6 6 -0.008947760 -0.015672287 -0.003513535 7 8 0.001585650 0.010044158 -0.003599533 8 8 -0.009689526 0.017357095 0.000909726 9 8 0.009533689 0.016271876 0.006349652 ------------------------------------------------------------------- Cartesian Forces: Max 0.017357095 RMS 0.008838348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016660862 RMS 0.006828873 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.36D-02 DEPred=-2.71D-02 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-01 DXNew= 5.0454D-01 9.5189D-01 Trust test= 8.70D-01 RLast= 3.17D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00518 0.00537 0.00806 0.01397 0.01578 Eigenvalues --- 0.02157 0.15783 0.16000 0.21105 0.22681 Eigenvalues --- 0.24753 0.24984 0.28248 0.30337 0.37112 Eigenvalues --- 0.37230 0.37468 0.42165 0.56786 0.80209 Eigenvalues --- 1.01211 RFO step: Lambda=-7.05939182D-03 EMin= 5.18465482D-03 Quartic linear search produced a step of 0.01831. Iteration 1 RMS(Cart)= 0.05580319 RMS(Int)= 0.00354096 Iteration 2 RMS(Cart)= 0.00450701 RMS(Int)= 0.00104184 Iteration 3 RMS(Cart)= 0.00001528 RMS(Int)= 0.00104172 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00104172 ClnCor: largest displacement from symmetrization is 1.06D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55627 0.00183 0.00076 0.00582 0.00694 2.56321 R2 2.05282 0.00256 0.00056 0.00947 0.01004 2.06286 R3 2.82057 0.00920 -0.00139 0.02412 0.02284 2.84341 R4 2.05282 0.00256 0.00056 0.00947 0.01004 2.06286 R5 2.82057 0.00920 -0.00139 0.02412 0.02284 2.84341 R6 2.64607 0.00746 -0.00168 0.01246 0.01048 2.65655 R7 2.28774 0.01561 -0.00165 0.01138 0.00973 2.29747 R8 2.64607 0.00746 -0.00168 0.01246 0.01048 2.65655 R9 2.28774 0.01561 -0.00165 0.01138 0.00973 2.29747 A1 2.25301 0.00172 0.00086 0.01608 0.01759 2.27060 A2 1.87140 0.00265 0.00000 0.01208 0.01065 1.88205 A3 2.15878 -0.00437 -0.00087 -0.02818 -0.02841 2.13037 A4 2.25301 0.00172 0.00086 0.01608 0.01759 2.27060 A5 1.87140 0.00265 0.00000 0.01208 0.01065 1.88205 A6 2.15878 -0.00437 -0.00087 -0.02818 -0.02841 2.13037 A7 1.90872 -0.00548 -0.00067 -0.02038 -0.02308 1.88564 A8 2.26032 0.01666 0.00167 0.07099 0.07366 2.33398 A9 2.11363 -0.01119 -0.00101 -0.05067 -0.05063 2.06300 A10 1.90872 -0.00548 -0.00067 -0.02038 -0.02308 1.88564 A11 2.26032 0.01666 0.00167 0.07099 0.07366 2.33398 A12 2.11363 -0.01119 -0.00101 -0.05067 -0.05063 2.06300 A13 1.85010 0.00605 0.00155 0.04100 0.03897 1.88907 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14031 0.00069 0.00025 0.01895 0.01880 -3.12151 D3 3.14031 -0.00069 -0.00025 -0.01895 -0.01880 3.12151 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.09805 0.00155 0.00071 0.08397 0.08331 -0.01474 D6 3.00882 0.00109 0.00012 0.08076 0.07989 3.08870 D7 3.04235 0.00091 0.00046 0.06633 0.06638 3.10872 D8 -0.13397 0.00045 -0.00013 0.06312 0.06296 -0.07102 D9 0.09805 -0.00155 -0.00071 -0.08397 -0.08331 0.01474 D10 -3.00882 -0.00109 -0.00012 -0.08076 -0.07989 -3.08870 D11 -3.04235 -0.00091 -0.00046 -0.06633 -0.06638 -3.10872 D12 0.13397 -0.00045 0.00013 -0.06312 -0.06296 0.07102 D13 -0.15600 0.00197 0.00092 0.13058 0.13206 -0.02394 D14 2.95430 0.00220 0.00039 0.13047 0.13207 3.08637 D15 0.15600 -0.00197 -0.00092 -0.13058 -0.13206 0.02394 D16 -2.95430 -0.00220 -0.00039 -0.13047 -0.13207 -3.08637 Item Value Threshold Converged? Maximum Force 0.016661 0.000450 NO RMS Force 0.006829 0.000300 NO Maximum Displacement 0.212426 0.001800 NO RMS Displacement 0.056279 0.001200 NO Predicted change in Energy=-4.080620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.045716 -0.063504 -0.355992 2 6 0 -1.742499 -0.137075 0.012802 3 1 0 -3.738015 -0.853516 -0.653039 4 1 0 -1.083774 -1.003358 0.098077 5 6 0 -1.278924 1.254814 0.347126 6 6 0 -3.467623 1.378374 -0.272248 7 8 0 -2.366747 2.128723 0.176389 8 8 0 -4.496744 1.969529 -0.535942 9 8 0 -0.208628 1.727450 0.677540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356391 0.000000 3 H 1.091620 2.222323 0.000000 4 H 2.222323 1.091620 2.762539 0.000000 5 C 2.313848 1.504669 3.390062 2.280230 0.000000 6 C 1.504669 2.313848 2.280230 3.390062 2.278002 7 O 2.355905 2.355905 3.385570 3.385570 1.405784 8 O 2.504214 3.510665 2.925571 4.570383 3.412477 9 O 3.510665 2.504214 4.570383 2.925571 1.215768 6 7 8 9 6 C 0.000000 7 O 1.405784 0.000000 8 O 1.215768 2.251588 0.000000 9 O 3.412477 2.251588 4.463080 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102184 1.295751 -0.678196 2 6 0 -0.102184 1.295751 0.678196 3 1 0 -0.158178 2.128929 -1.381270 4 1 0 -0.158178 2.128929 1.381270 5 6 0 0.022547 -0.131179 1.139001 6 6 0 0.022547 -0.131179 -1.139001 7 8 0 0.113905 -0.950055 0.000000 8 8 0 0.022547 -0.664517 -2.231540 9 8 0 0.022547 -0.664517 2.231540 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4165276 2.4607206 1.7793274 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.8608583959 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= 30 RedAO= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride\Maleic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996149 0.000000 0.000000 0.087681 Ang= 10.06 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890489. 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= 17 J= 2 Cut=1.00D-07 Err=1.84D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121340470645 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9949 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 0.009331941 0.002740177 0.005342285 2 6 -0.010402860 0.003854276 -0.000242413 3 1 0.000763482 0.001515268 -0.000488176 4 1 -0.000233116 0.001571529 -0.000770201 5 6 -0.001615721 -0.010328520 -0.005138792 6 6 0.002975665 -0.010587720 -0.003839488 7 8 -0.000017491 0.006530364 0.001364560 8 8 0.000402940 0.002306931 0.002113603 9 8 -0.001204839 0.002397695 0.001658622 ------------------------------------------------------------------- Cartesian Forces: Max 0.010587720 RMS 0.004667878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011433893 RMS 0.002688211 Search for a local minimum. Step number 3 out of a maximum of 48 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= -3.74D-03 DEPred=-4.08D-03 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 3.70D-01 DXNew= 8.4853D-01 1.1087D+00 Trust test= 9.17D-01 RLast= 3.70D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00451 0.00513 0.00919 0.01411 0.01684 Eigenvalues --- 0.02200 0.13879 0.15994 0.17746 0.22720 Eigenvalues --- 0.24981 0.25838 0.28318 0.32903 0.37230 Eigenvalues --- 0.37549 0.37592 0.42224 0.61850 0.80209 Eigenvalues --- 1.01116 RFO step: Lambda=-1.80915949D-03 EMin= 4.51484458D-03 Quartic linear search produced a step of 0.07584. Iteration 1 RMS(Cart)= 0.04577963 RMS(Int)= 0.00452117 Iteration 2 RMS(Cart)= 0.00358061 RMS(Int)= 0.00250492 Iteration 3 RMS(Cart)= 0.00001282 RMS(Int)= 0.00250489 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00250489 ClnCor: largest displacement from symmetrization is 1.08D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56321 -0.01143 0.00053 -0.01849 -0.01833 2.54487 R2 2.06286 -0.00145 0.00076 -0.00126 -0.00050 2.06236 R3 2.84341 -0.00502 0.00173 -0.01865 -0.01703 2.82638 R4 2.06286 -0.00145 0.00076 -0.00126 -0.00050 2.06236 R5 2.84341 -0.00502 0.00173 -0.01865 -0.01703 2.82638 R6 2.65655 -0.00014 0.00079 -0.00173 -0.00063 2.65591 R7 2.29747 0.00032 0.00074 -0.00216 -0.00142 2.29605 R8 2.65655 -0.00014 0.00079 -0.00173 -0.00063 2.65591 R9 2.29747 0.00032 0.00074 -0.00216 -0.00142 2.29605 A1 2.27060 0.00002 0.00133 0.00831 0.00906 2.27966 A2 1.88205 0.00106 0.00081 0.00169 0.00351 1.88555 A3 2.13037 -0.00107 -0.00216 -0.00967 -0.01240 2.11797 A4 2.27060 0.00002 0.00133 0.00831 0.00906 2.27966 A5 1.88205 0.00106 0.00081 0.00169 0.00351 1.88555 A6 2.13037 -0.00107 -0.00216 -0.00967 -0.01240 2.11797 A7 1.88564 0.00169 -0.00175 0.00337 -0.00167 1.88397 A8 2.33398 0.00233 0.00559 0.02709 0.02632 2.36030 A9 2.06300 -0.00398 -0.00384 -0.02449 -0.03391 2.02909 A10 1.88564 0.00169 -0.00175 0.00337 -0.00167 1.88397 A11 2.33398 0.00233 0.00559 0.02709 0.02632 2.36030 A12 2.06300 -0.00398 -0.00384 -0.02449 -0.03391 2.02909 A13 1.88907 -0.00550 0.00296 -0.01155 -0.00569 1.88338 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12151 -0.00033 0.00143 -0.01868 -0.01639 -3.13789 D3 3.12151 0.00033 -0.00143 0.01868 0.01639 3.13789 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.01474 -0.00034 0.00632 -0.03175 -0.02440 -0.03914 D6 3.08870 0.00087 0.00606 0.16801 0.17597 -3.01851 D7 3.10872 -0.00003 0.00503 -0.01465 -0.00956 3.09916 D8 -0.07102 0.00118 0.00477 0.18511 0.19081 0.11979 D9 0.01474 0.00034 -0.00632 0.03175 0.02440 0.03914 D10 -3.08870 -0.00087 -0.00606 -0.16801 -0.17597 3.01851 D11 -3.10872 0.00003 -0.00503 0.01465 0.00956 -3.09916 D12 0.07102 -0.00118 -0.00477 -0.18511 -0.19081 -0.11979 D13 -0.02394 -0.00045 0.01002 -0.05137 -0.03934 -0.06328 D14 3.08637 0.00068 0.01002 0.11361 0.11910 -3.07771 D15 0.02394 0.00045 -0.01002 0.05137 0.03934 0.06328 D16 -3.08637 -0.00068 -0.01002 -0.11361 -0.11910 3.07771 Item Value Threshold Converged? Maximum Force 0.011434 0.000450 NO RMS Force 0.002688 0.000300 NO Maximum Displacement 0.150934 0.001800 NO RMS Displacement 0.046211 0.001200 NO Predicted change in Energy=-1.057221D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.039786 -0.065389 -0.359483 2 6 0 -1.745890 -0.138435 0.006673 3 1 0 -3.743504 -0.850178 -0.642225 4 1 0 -1.084432 -1.000292 0.110259 5 6 0 -1.266187 1.249305 0.291378 6 6 0 -3.449849 1.372580 -0.326571 7 8 0 -2.352262 2.125607 0.124581 8 8 0 -4.497580 1.974038 -0.456071 9 8 0 -0.249180 1.734201 0.746172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346689 0.000000 3 H 1.091355 2.217681 0.000000 4 H 2.217681 1.091355 2.767568 0.000000 5 C 2.301672 1.495657 3.378837 2.264183 0.000000 6 C 1.495657 2.301672 2.264183 3.378837 2.272759 7 O 2.346800 2.346800 3.373254 3.373254 1.405448 8 O 2.508737 3.499782 2.929076 4.562561 3.394970 9 O 3.499782 2.508737 4.562561 2.929076 1.215016 6 7 8 9 6 C 0.000000 7 O 1.405448 0.000000 8 O 1.215016 2.227672 0.000000 9 O 3.394970 2.227672 4.421743 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199602 1.286543 -0.673345 2 6 0 0.199602 1.286543 0.673345 3 1 0 0.356037 2.100091 -1.383784 4 1 0 0.356037 2.100091 1.383784 5 6 0 -0.063775 -0.111034 1.136380 6 6 0 -0.063775 -0.111034 -1.136380 7 8 0 -0.165200 -0.931789 0.000000 8 8 0 -0.063775 -0.678248 -2.210872 9 8 0 -0.063775 -0.678248 2.210872 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3803862 2.4992774 1.7972533 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.2498365995 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= 30 RedAO= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride\Maleic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993417 0.000000 0.000000 0.114555 Ang= 13.16 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890489. 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= 17 J= 2 Cut=1.00D-07 Err=8.35D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.120161189243 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9949 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 -0.002587457 -0.002063082 -0.006430186 2 6 0.005334214 -0.002510288 -0.004188454 3 1 0.000548741 -0.000105980 0.000546888 4 1 -0.000761158 -0.000032032 0.000176203 5 6 -0.005377132 -0.002399899 0.013035315 6 6 -0.002510215 -0.002561747 0.013846616 7 8 0.002491956 0.007577990 -0.007294150 8 8 -0.004024585 0.001355479 -0.006389843 9 8 0.006885635 0.000739559 -0.003302389 ------------------------------------------------------------------- Cartesian Forces: Max 0.013846616 RMS 0.005268968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005473391 RMS 0.002726511 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 1.18D-03 DEPred=-1.06D-03 R=-1.12D+00 Trust test=-1.12D+00 RLast= 4.16D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69764. Iteration 1 RMS(Cart)= 0.03218864 RMS(Int)= 0.00202287 Iteration 2 RMS(Cart)= 0.00170785 RMS(Int)= 0.00052903 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00052901 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052901 ClnCor: largest displacement from symmetrization is 3.81D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54487 0.00312 0.01279 0.00000 0.01287 2.55775 R2 2.06236 -0.00042 0.00035 0.00000 0.00035 2.06271 R3 2.82638 0.00262 0.01188 0.00000 0.01191 2.83829 R4 2.06236 -0.00042 0.00035 0.00000 0.00035 2.06271 R5 2.82638 0.00262 0.01188 0.00000 0.01191 2.83829 R6 2.65591 0.00547 0.00044 0.00000 0.00038 2.65629 R7 2.29605 0.00482 0.00099 0.00000 0.00099 2.29704 R8 2.65591 0.00547 0.00044 0.00000 0.00038 2.65629 R9 2.29605 0.00482 0.00099 0.00000 0.00099 2.29704 A1 2.27966 -0.00071 -0.00632 0.00000 -0.00619 2.27347 A2 1.88555 0.00032 -0.00245 0.00000 -0.00268 1.88287 A3 2.11797 0.00039 0.00865 0.00000 0.00878 2.12675 A4 2.27966 -0.00071 -0.00632 0.00000 -0.00619 2.27347 A5 1.88555 0.00032 -0.00245 0.00000 -0.00268 1.88287 A6 2.11797 0.00039 0.00865 0.00000 0.00878 2.12675 A7 1.88397 0.00060 0.00117 0.00000 0.00183 1.88580 A8 2.36030 -0.00189 -0.01836 0.00000 -0.01709 2.34321 A9 2.02909 0.00209 0.02366 0.00000 0.02490 2.05399 A10 1.88397 0.00060 0.00117 0.00000 0.00183 1.88580 A11 2.36030 -0.00189 -0.01836 0.00000 -0.01709 2.34321 A12 2.02909 0.00209 0.02366 0.00000 0.02490 2.05399 A13 1.88338 -0.00154 0.00397 0.00000 0.00329 1.88667 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13789 -0.00043 0.01143 0.00000 0.01123 -3.12666 D3 3.13789 0.00043 -0.01143 0.00000 -0.01123 3.12666 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.03914 0.00244 0.01703 0.00000 0.01682 -0.02233 D6 -3.01851 -0.00435 -0.12276 0.00000 -0.12325 3.14143 D7 3.09916 0.00282 0.00667 0.00000 0.00670 3.10585 D8 0.11979 -0.00397 -0.13312 0.00000 -0.13337 -0.01358 D9 0.03914 -0.00244 -0.01703 0.00000 -0.01682 0.02233 D10 3.01851 0.00435 0.12276 0.00000 0.12325 -3.14143 D11 -3.09916 -0.00282 -0.00667 0.00000 -0.00670 -3.10585 D12 -0.11979 0.00397 0.13312 0.00000 0.13337 0.01358 D13 -0.06328 0.00403 0.02745 0.00000 0.02709 -0.03619 D14 -3.07771 -0.00090 -0.08309 0.00000 -0.08216 3.12332 D15 0.06328 -0.00403 -0.02745 0.00000 -0.02709 0.03619 D16 3.07771 0.00090 0.08309 0.00000 0.08216 -3.12332 Item Value Threshold Converged? Maximum Force 0.005473 0.000450 NO RMS Force 0.002727 0.000300 NO Maximum Displacement 0.105582 0.001800 NO RMS Displacement 0.032224 0.001200 NO Predicted change in Energy=-2.690883D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.043953 -0.064243 -0.357054 2 6 0 -1.743513 -0.137658 0.010954 3 1 0 -3.739817 -0.852615 -0.649805 4 1 0 -1.083845 -1.002554 0.101802 5 6 0 -1.275286 1.253348 0.329928 6 6 0 -3.461869 1.376788 -0.288847 7 8 0 -2.362318 2.128306 0.160658 8 8 0 -4.498639 1.970821 -0.511943 9 8 0 -0.219429 1.729244 0.699019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353501 0.000000 3 H 1.091540 2.221035 0.000000 4 H 2.221035 1.091540 2.764341 0.000000 5 C 2.310016 1.501958 3.386572 2.275474 0.000000 6 C 1.501958 2.310016 2.275474 3.386572 2.275800 7 O 2.353704 2.353704 3.382342 3.382342 1.405647 8 O 2.506310 3.508536 2.926876 4.569295 3.407861 9 O 3.508536 2.506310 4.569295 2.926876 1.215540 6 7 8 9 6 C 0.000000 7 O 1.405647 0.000000 8 O 1.215540 2.245230 0.000000 9 O 3.407861 2.245230 4.453810 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005572 1.300615 -0.676750 2 6 0 -0.005572 1.300615 0.676750 3 1 0 0.006642 2.133497 -1.382170 4 1 0 0.006642 2.133497 1.382170 5 6 0 -0.005191 -0.128797 1.137900 6 6 0 -0.005191 -0.128797 -1.137900 7 8 0 0.024864 -0.953494 0.000000 8 8 0 -0.005191 -0.668804 -2.226905 9 8 0 -0.005191 -0.668804 2.226905 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4091718 2.4704547 1.7832631 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.9624375570 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= 30 RedAO= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride\Maleic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999325 0.000000 0.000000 0.036729 Ang= 4.21 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996953 0.000000 0.000000 -0.078000 Ang= -8.95 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') Virtual (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890489. 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= 17 J= 13 Cut=1.00D-07 Err=7.74D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121614554660 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9949 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 0.005896471 0.001510332 0.001760915 2 6 -0.005752575 0.002167962 -0.001535617 3 1 0.000704758 0.001032334 -0.000171830 4 1 -0.000399037 0.001094647 -0.000484190 5 6 -0.002385534 -0.007979342 0.000650205 6 6 0.000847407 -0.008161853 0.001565086 7 8 0.000717131 0.006582010 -0.001221089 8 8 -0.000494998 0.001915382 -0.000474365 9 8 0.000866377 0.001838528 -0.000089113 ------------------------------------------------------------------- Cartesian Forces: Max 0.008161853 RMS 0.003201024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007115317 RMS 0.001754779 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00507 0.00705 0.01410 0.01656 0.02205 Eigenvalues --- 0.03081 0.13620 0.15997 0.17670 0.22718 Eigenvalues --- 0.24777 0.24994 0.28316 0.29819 0.37230 Eigenvalues --- 0.37241 0.37585 0.42781 0.55571 0.80209 Eigenvalues --- 0.99734 RFO step: Lambda=-9.82885206D-04 EMin= 5.07027619D-03 Quartic linear search produced a step of -0.00045. Iteration 1 RMS(Cart)= 0.02271165 RMS(Int)= 0.00105135 Iteration 2 RMS(Cart)= 0.00089732 RMS(Int)= 0.00040239 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00040239 ClnCor: largest displacement from symmetrization is 4.44D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55775 -0.00712 0.00000 -0.02648 -0.02629 2.53145 R2 2.06271 -0.00115 0.00000 -0.00480 -0.00480 2.05792 R3 2.83829 -0.00286 0.00000 -0.02308 -0.02303 2.81526 R4 2.06271 -0.00115 0.00000 -0.00480 -0.00480 2.05792 R5 2.83829 -0.00286 0.00000 -0.02308 -0.02303 2.81526 R6 2.65629 0.00144 0.00000 0.00439 0.00424 2.66053 R7 2.29704 0.00145 0.00000 0.00113 0.00113 2.29817 R8 2.65629 0.00144 0.00000 0.00439 0.00424 2.66053 R9 2.29704 0.00145 0.00000 0.00113 0.00113 2.29817 A1 2.27347 -0.00021 0.00000 0.00478 0.00478 2.27825 A2 1.88287 0.00086 0.00000 0.00268 0.00220 1.88507 A3 2.12675 -0.00065 0.00000 -0.00703 -0.00703 2.11971 A4 2.27347 -0.00021 0.00000 0.00478 0.00478 2.27825 A5 1.88287 0.00086 0.00000 0.00268 0.00220 1.88507 A6 2.12675 -0.00065 0.00000 -0.00703 -0.00703 2.11971 A7 1.88580 0.00126 0.00000 0.00982 0.00873 1.89453 A8 2.34321 0.00090 0.00000 0.01522 0.01508 2.35829 A9 2.05399 -0.00214 0.00000 -0.02403 -0.02415 2.02984 A10 1.88580 0.00126 0.00000 0.00982 0.00873 1.89453 A11 2.34321 0.00090 0.00000 0.01522 0.01508 2.35829 A12 2.05399 -0.00214 0.00000 -0.02403 -0.02415 2.02984 A13 1.88667 -0.00420 0.00000 -0.02134 -0.02257 1.86410 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12666 -0.00032 0.00000 -0.03371 -0.03372 3.12280 D3 3.12666 0.00032 0.00000 0.03371 0.03372 -3.12280 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.02233 0.00054 0.00000 0.05310 0.05358 0.03125 D6 3.14143 -0.00062 -0.00002 -0.00623 -0.00625 3.13518 D7 3.10585 0.00082 0.00000 0.08350 0.08373 -3.09360 D8 -0.01358 -0.00034 -0.00003 0.02417 0.02390 0.01033 D9 0.02233 -0.00054 0.00000 -0.05310 -0.05358 -0.03125 D10 -3.14143 0.00062 0.00002 0.00623 0.00625 -3.13518 D11 -3.10585 -0.00082 0.00000 -0.08350 -0.08373 3.09360 D12 0.01358 0.00034 0.00003 -0.02417 -0.02390 -0.01033 D13 -0.03619 0.00099 0.00001 0.08668 0.08606 0.04986 D14 3.12332 0.00001 -0.00002 0.03820 0.03849 -3.12138 D15 0.03619 -0.00099 -0.00001 -0.08668 -0.08606 -0.04986 D16 -3.12332 -0.00001 0.00002 -0.03820 -0.03849 3.12138 Item Value Threshold Converged? Maximum Force 0.007115 0.000450 NO RMS Force 0.001755 0.000300 NO Maximum Displacement 0.095793 0.001800 NO RMS Displacement 0.022942 0.001200 NO Predicted change in Energy=-5.169725D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.041080 -0.065254 -0.341824 2 6 0 -1.754007 -0.137914 0.022401 3 1 0 -3.730914 -0.844455 -0.662604 4 1 0 -1.083842 -0.993892 0.086483 5 6 0 -1.287328 1.240306 0.341999 6 6 0 -3.459344 1.362924 -0.272654 7 8 0 -2.347471 2.137201 0.109966 8 8 0 -4.488388 1.971282 -0.496172 9 8 0 -0.236296 1.731236 0.707116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339588 0.000000 3 H 1.089003 2.208302 0.000000 4 H 2.208302 1.089003 2.755078 0.000000 5 C 2.290796 1.489773 3.365497 2.257950 0.000000 6 C 1.489773 2.290796 2.257950 3.365497 2.260638 7 O 2.352874 2.352874 3.376545 3.376545 1.407893 8 O 2.503199 3.492057 2.920589 4.552217 3.388752 9 O 3.492057 2.503199 4.552217 2.920589 1.216138 6 7 8 9 6 C 0.000000 7 O 1.407893 0.000000 8 O 1.216138 2.231246 0.000000 9 O 3.388752 2.231246 4.425586 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009057 1.298498 -0.669794 2 6 0 0.009057 1.298498 0.669794 3 1 0 -0.006497 2.126013 -1.377539 4 1 0 -0.006497 2.126013 1.377539 5 6 0 0.009057 -0.118308 1.130319 6 6 0 0.009057 -0.118308 -1.130319 7 8 0 -0.032649 -0.956641 0.000000 8 8 0 0.003551 -0.672574 -2.212793 9 8 0 0.003551 -0.672574 2.212793 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4083600 2.5030213 1.8001809 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.3291946052 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= 30 RedAO= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride\Maleic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000000 0.000000 0.005639 Ang= 0.65 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890489. 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= 17 J= 13 Cut=1.00D-07 Err=5.18D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121312078904 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9949 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 -0.011562185 -0.004631107 -0.003410092 2 6 0.011083635 -0.005909544 0.002998387 3 1 -0.001139143 -0.001464831 0.000054798 4 1 0.000782708 -0.001573326 0.000598658 5 6 0.006493329 0.007392653 -0.001220909 6 6 -0.004086660 0.007989931 -0.004214912 7 8 -0.000964229 -0.001026851 0.003202474 8 8 -0.003564386 -0.000204387 0.000073073 9 8 0.002956929 -0.000572538 0.001918522 ------------------------------------------------------------------- Cartesian Forces: Max 0.011562185 RMS 0.004613857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015155349 RMS 0.003557019 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 6 5 DE= 3.02D-04 DEPred=-5.17D-04 R=-5.85D-01 Trust test=-5.85D-01 RLast= 2.13D-01 DXMaxT set to 2.12D-01 ITU= -1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.61466. Iteration 1 RMS(Cart)= 0.01424689 RMS(Int)= 0.00037553 Iteration 2 RMS(Cart)= 0.00033661 RMS(Int)= 0.00009506 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00009506 ClnCor: largest displacement from symmetrization is 1.17D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53145 0.01516 0.01616 0.00000 0.01612 2.54757 R2 2.05792 0.00175 0.00295 0.00000 0.00295 2.06086 R3 2.81526 0.00712 0.01415 0.00000 0.01414 2.82940 R4 2.05792 0.00175 0.00295 0.00000 0.00295 2.06086 R5 2.81526 0.00712 0.01415 0.00000 0.01414 2.82940 R6 2.66053 0.00501 -0.00261 0.00000 -0.00257 2.65796 R7 2.29817 0.00290 -0.00069 0.00000 -0.00069 2.29747 R8 2.66053 0.00501 -0.00261 0.00000 -0.00257 2.65796 R9 2.29817 0.00290 -0.00069 0.00000 -0.00069 2.29747 A1 2.27825 0.00005 -0.00294 0.00000 -0.00294 2.27531 A2 1.88507 -0.00049 -0.00135 0.00000 -0.00124 1.88383 A3 2.11971 0.00045 0.00432 0.00000 0.00432 2.12404 A4 2.27825 0.00005 -0.00294 0.00000 -0.00294 2.27531 A5 1.88507 -0.00049 -0.00135 0.00000 -0.00124 1.88383 A6 2.11971 0.00045 0.00432 0.00000 0.00432 2.12404 A7 1.89453 -0.00226 -0.00537 0.00000 -0.00511 1.88942 A8 2.35829 -0.00088 -0.00927 0.00000 -0.00924 2.34905 A9 2.02984 0.00319 0.01484 0.00000 0.01488 2.04471 A10 1.89453 -0.00226 -0.00537 0.00000 -0.00511 1.88942 A11 2.35829 -0.00088 -0.00927 0.00000 -0.00924 2.34905 A12 2.02984 0.00319 0.01484 0.00000 0.01488 2.04471 A13 1.86410 0.00559 0.01387 0.00000 0.01416 1.87827 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12280 0.00034 0.02073 0.00000 0.02073 -3.13966 D3 -3.12280 -0.00034 -0.02073 0.00000 -0.02073 3.13966 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.03125 -0.00100 -0.03293 0.00000 -0.03305 -0.00179 D6 3.13518 0.00097 0.00384 0.00000 0.00384 3.13902 D7 -3.09360 -0.00130 -0.05147 0.00000 -0.05152 3.13806 D8 0.01033 0.00067 -0.01469 0.00000 -0.01463 -0.00431 D9 -0.03125 0.00100 0.03293 0.00000 0.03305 0.00179 D10 -3.13518 -0.00097 -0.00384 0.00000 -0.00384 -3.13902 D11 3.09360 0.00130 0.05147 0.00000 0.05152 -3.13806 D12 -0.01033 -0.00067 0.01469 0.00000 0.01463 0.00431 D13 0.04986 -0.00140 -0.05290 0.00000 -0.05275 -0.00289 D14 -3.12138 0.00008 -0.02366 0.00000 -0.02373 3.13808 D15 -0.04986 0.00140 0.05290 0.00000 0.05275 0.00289 D16 3.12138 -0.00008 0.02366 0.00000 0.02373 -3.13808 Item Value Threshold Converged? Maximum Force 0.015155 0.000450 NO RMS Force 0.003557 0.000300 NO Maximum Displacement 0.059184 0.001800 NO RMS Displacement 0.014162 0.001200 NO Predicted change in Energy=-1.980536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.042839 -0.064617 -0.351165 2 6 0 -1.747571 -0.137739 0.015380 3 1 0 -3.736379 -0.849575 -0.654759 4 1 0 -1.083850 -0.999319 0.095874 5 6 0 -1.279774 1.248274 0.334608 6 6 0 -3.461044 1.371415 -0.282664 7 8 0 -2.356615 2.132225 0.141285 8 8 0 -4.494897 1.970892 -0.505988 9 8 0 -0.225699 1.729880 0.702141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348117 0.000000 3 H 1.090562 2.216112 0.000000 4 H 2.216112 1.090562 2.760758 0.000000 5 C 2.302687 1.497256 3.378568 2.268713 0.000000 6 C 1.497256 2.302687 2.268713 3.378568 2.270270 7 O 2.353619 2.353619 3.380615 3.380615 1.406531 8 O 2.505142 3.502278 2.924468 4.562854 3.400852 9 O 3.502278 2.505142 4.562854 2.924468 1.215771 6 7 8 9 6 C 0.000000 7 O 1.406531 0.000000 8 O 1.215771 2.239920 0.000000 9 O 3.400852 2.239920 4.443390 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005045 1.299809 -0.674059 2 6 0 -0.005045 1.299809 0.674059 3 1 0 -0.006831 2.130732 -1.380379 4 1 0 -0.006831 2.130732 1.380379 5 6 0 0.000775 -0.124673 1.135135 6 6 0 0.000775 -0.124673 -1.135135 7 8 0 0.006564 -0.955193 0.000000 8 8 0 0.000775 -0.670097 -2.221695 9 8 0 0.000775 -0.670097 2.221695 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4093532 2.4825841 1.7894622 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0996112927 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= 30 RedAO= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride\Maleic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000201 Ang= 0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000000 0.000000 -0.005439 Ang= -0.62 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') Virtual (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890489. 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= 17 J= 6 Cut=1.00D-07 Err=3.28D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121804528575 A.U. after 10 cycles NFock= 9 Conv=0.20D-08 -V/T= 0.9949 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 -0.000730105 -0.000761261 -0.000199187 2 6 0.000642585 -0.000838754 0.000189267 3 1 0.000000324 0.000076637 -0.000067066 4 1 0.000042754 0.000074242 -0.000055059 5 6 0.000851374 -0.002085058 -0.000068625 6 6 -0.000901954 -0.001986077 -0.000564795 7 8 0.000084681 0.003523001 0.000403569 8 8 -0.001628606 0.001090868 -0.000281391 9 8 0.001638947 0.000906403 0.000643285 ------------------------------------------------------------------- Cartesian Forces: Max 0.003523001 RMS 0.001103931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002715365 RMS 0.000833609 Search for a local minimum. Step number 7 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 3 6 5 7 ITU= 0 -1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00503 0.00824 0.01408 0.01673 0.02209 Eigenvalues --- 0.04443 0.14506 0.16000 0.18417 0.22718 Eigenvalues --- 0.25000 0.25698 0.28314 0.31068 0.37230 Eigenvalues --- 0.37459 0.37577 0.43252 0.71814 0.80209 Eigenvalues --- 1.02472 RFO step: Lambda=-4.47991114D-05 EMin= 5.03219577D-03 Quartic linear search produced a step of -0.00004. Iteration 1 RMS(Cart)= 0.00211277 RMS(Int)= 0.00000611 Iteration 2 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 ClnCor: largest displacement from symmetrization is 2.13D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54757 0.00128 0.00000 0.00104 0.00104 2.54861 R2 2.06086 -0.00004 0.00000 -0.00019 -0.00019 2.06068 R3 2.82940 0.00086 0.00000 0.00027 0.00027 2.82967 R4 2.06086 -0.00004 0.00000 -0.00019 -0.00019 2.06068 R5 2.82940 0.00086 0.00000 0.00027 0.00027 2.82967 R6 2.65796 0.00272 0.00000 0.00601 0.00601 2.66397 R7 2.29747 0.00197 0.00000 0.00138 0.00138 2.29885 R8 2.65796 0.00272 0.00000 0.00601 0.00601 2.66397 R9 2.29747 0.00197 0.00000 0.00138 0.00138 2.29885 A1 2.27531 -0.00010 0.00000 0.00044 0.00044 2.27575 A2 1.88383 0.00033 0.00000 0.00091 0.00091 1.88474 A3 2.12404 -0.00023 0.00000 -0.00134 -0.00135 2.12269 A4 2.27531 -0.00010 0.00000 0.00044 0.00044 2.27575 A5 1.88383 0.00033 0.00000 0.00091 0.00091 1.88474 A6 2.12404 -0.00023 0.00000 -0.00134 -0.00135 2.12269 A7 1.88942 -0.00008 0.00000 0.00024 0.00024 1.88967 A8 2.34905 0.00020 0.00000 0.00112 0.00112 2.35017 A9 2.04471 -0.00013 0.00000 -0.00136 -0.00136 2.04335 A10 1.88942 -0.00008 0.00000 0.00024 0.00024 1.88967 A11 2.34905 0.00020 0.00000 0.00112 0.00112 2.35017 A12 2.04471 -0.00013 0.00000 -0.00136 -0.00136 2.04335 A13 1.87827 -0.00051 0.00000 -0.00230 -0.00230 1.87597 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13966 -0.00003 0.00000 -0.00414 -0.00414 3.13939 D3 3.13966 0.00003 0.00000 0.00414 0.00414 -3.13939 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00179 0.00001 0.00000 0.00172 0.00172 -0.00008 D6 3.13902 0.00001 0.00000 0.00301 0.00302 -3.14115 D7 3.13806 0.00005 0.00000 0.00542 0.00542 -3.13970 D8 -0.00431 0.00005 0.00000 0.00672 0.00672 0.00241 D9 0.00179 -0.00001 0.00000 -0.00172 -0.00172 0.00008 D10 -3.13902 -0.00001 0.00000 -0.00301 -0.00302 3.14115 D11 -3.13806 -0.00005 0.00000 -0.00542 -0.00542 3.13970 D12 0.00431 -0.00005 0.00000 -0.00672 -0.00672 -0.00241 D13 -0.00289 0.00002 0.00000 0.00277 0.00277 -0.00012 D14 3.13808 0.00002 0.00000 0.00381 0.00381 -3.14130 D15 0.00289 -0.00002 0.00000 -0.00277 -0.00277 0.00012 D16 -3.13808 -0.00002 0.00000 -0.00381 -0.00381 3.14130 Item Value Threshold Converged? Maximum Force 0.002715 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.005671 0.001800 NO RMS Displacement 0.002112 0.001200 NO Predicted change in Energy=-2.240792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.043492 -0.065177 -0.349978 2 6 0 -1.747697 -0.138330 0.016716 3 1 0 -3.736626 -0.849427 -0.655967 4 1 0 -1.082994 -0.999234 0.094977 5 6 0 -1.278167 1.247537 0.334709 6 6 0 -3.462534 1.370852 -0.283439 7 8 0 -2.355601 2.135143 0.138284 8 8 0 -4.497444 1.970659 -0.504943 9 8 0 -0.224114 1.729414 0.704355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348666 0.000000 3 H 1.090464 2.216754 0.000000 4 H 2.216754 1.090464 2.761905 0.000000 5 C 2.303994 1.497399 3.379751 2.267938 0.000000 6 C 1.497399 2.303994 2.267938 3.379751 2.273494 7 O 2.356481 2.356481 3.383153 3.383153 1.409713 8 O 2.506516 3.504436 2.924815 4.564936 3.404654 9 O 3.504436 2.506516 4.564936 2.924815 1.216500 6 7 8 9 6 C 0.000000 7 O 1.409713 0.000000 8 O 1.216500 2.242385 0.000000 9 O 3.404654 2.242385 4.447691 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000847 1.300318 -0.674333 2 6 0 0.000847 1.300318 0.674333 3 1 0 -0.000399 2.130859 -1.380953 4 1 0 -0.000399 2.130859 1.380953 5 6 0 -0.000153 -0.123893 1.136747 6 6 0 -0.000153 -0.123893 -1.136747 7 8 0 -0.000636 -0.957618 0.000000 8 8 0 -0.000153 -0.669867 -2.223846 9 8 0 -0.000153 -0.669867 2.223846 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4019491 2.4776479 1.7863172 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0100625568 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= 30 RedAO= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride\Maleic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002109 Ang= 0.24 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890489. 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= 17 J= 6 Cut=1.00D-07 Err=1.76D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121823235513 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9949 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 0.000072692 0.000064049 -0.000123414 2 6 0.000009639 0.000067608 -0.000141258 3 1 -0.000018746 -0.000059345 0.000070878 4 1 -0.000027353 -0.000058859 0.000068443 5 6 -0.000331368 0.000185060 0.000039688 6 6 0.000278977 0.000150604 0.000212408 7 8 -0.000000810 -0.000520000 -0.000100874 8 8 0.000129126 0.000078630 0.000021205 9 8 -0.000112158 0.000092252 -0.000047075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520000 RMS 0.000159335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000488579 RMS 0.000131116 Search for a local minimum. Step number 8 out of a maximum of 48 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 2 4 3 6 5 7 8 DE= -1.87D-05 DEPred=-2.24D-05 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 3.5676D-01 5.5841D-02 Trust test= 8.35D-01 RLast= 1.86D-02 DXMaxT set to 2.12D-01 ITU= 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00503 0.00843 0.01409 0.01718 0.02211 Eigenvalues --- 0.04425 0.14034 0.16000 0.17834 0.22717 Eigenvalues --- 0.25000 0.25392 0.28316 0.32982 0.37230 Eigenvalues --- 0.37576 0.37595 0.47090 0.72265 0.80209 Eigenvalues --- 1.02712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.04108483D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86099 0.13901 Iteration 1 RMS(Cart)= 0.00080510 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000051 ClnCor: largest displacement from symmetrization is 2.61D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54861 -0.00007 -0.00014 0.00010 -0.00005 2.54856 R2 2.06068 0.00003 0.00003 0.00006 0.00009 2.06076 R3 2.82967 -0.00001 -0.00004 0.00020 0.00016 2.82983 R4 2.06068 0.00003 0.00003 0.00006 0.00009 2.06076 R5 2.82967 -0.00001 -0.00004 0.00020 0.00016 2.82983 R6 2.66397 -0.00049 -0.00084 -0.00005 -0.00089 2.66308 R7 2.29885 -0.00007 -0.00019 0.00023 0.00004 2.29889 R8 2.66397 -0.00049 -0.00084 -0.00005 -0.00089 2.66308 R9 2.29885 -0.00007 -0.00019 0.00023 0.00004 2.29889 A1 2.27575 0.00001 -0.00006 0.00000 -0.00006 2.27569 A2 1.88474 -0.00010 -0.00013 -0.00007 -0.00020 1.88454 A3 2.12269 0.00009 0.00019 0.00007 0.00026 2.12295 A4 2.27575 0.00001 -0.00006 0.00000 -0.00006 2.27569 A5 1.88474 -0.00010 -0.00013 -0.00007 -0.00020 1.88454 A6 2.12269 0.00009 0.00019 0.00007 0.00026 2.12295 A7 1.88967 0.00004 -0.00003 0.00009 0.00006 1.88973 A8 2.35017 0.00013 -0.00016 0.00083 0.00067 2.35084 A9 2.04335 -0.00017 0.00019 -0.00092 -0.00073 2.04262 A10 1.88967 0.00004 -0.00003 0.00009 0.00006 1.88973 A11 2.35017 0.00013 -0.00016 0.00083 0.00067 2.35084 A12 2.04335 -0.00017 0.00019 -0.00092 -0.00073 2.04262 A13 1.87597 0.00012 0.00032 -0.00005 0.00027 1.87624 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13939 0.00005 0.00058 0.00236 0.00293 -3.14086 D3 -3.13939 -0.00005 -0.00058 -0.00236 -0.00293 3.14086 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00008 0.00002 -0.00024 0.00042 0.00018 0.00011 D6 -3.14115 0.00000 -0.00042 0.00016 -0.00026 -3.14141 D7 -3.13970 -0.00003 -0.00075 -0.00169 -0.00244 3.14105 D8 0.00241 -0.00005 -0.00093 -0.00195 -0.00289 -0.00047 D9 0.00008 -0.00002 0.00024 -0.00042 -0.00018 -0.00011 D10 3.14115 0.00000 0.00042 -0.00016 0.00026 3.14141 D11 3.13970 0.00003 0.00075 0.00169 0.00244 -3.14105 D12 -0.00241 0.00005 0.00093 0.00195 0.00289 0.00047 D13 -0.00012 0.00003 -0.00038 0.00068 0.00029 0.00017 D14 -3.14130 0.00001 -0.00053 0.00047 -0.00006 -3.14136 D15 0.00012 -0.00003 0.00038 -0.00068 -0.00029 -0.00017 D16 3.14130 -0.00001 0.00053 -0.00047 0.00006 3.14136 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.001978 0.001800 NO RMS Displacement 0.000805 0.001200 YES Predicted change in Energy=-1.090461D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.043191 -0.065283 -0.351018 2 6 0 -1.747420 -0.138434 0.015669 3 1 0 -3.736811 -0.849842 -0.655269 4 1 0 -1.083245 -0.999646 0.095656 5 6 0 -1.278416 1.247485 0.334605 6 6 0 -3.462274 1.370772 -0.283399 7 8 0 -2.355704 2.134603 0.138540 8 8 0 -4.496779 1.971474 -0.504489 9 8 0 -0.224829 1.730307 0.704418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348641 0.000000 3 H 1.090510 2.216740 0.000000 4 H 2.216740 1.090510 2.761836 0.000000 5 C 2.303881 1.497483 3.379695 2.268212 0.000000 6 C 1.497483 2.303881 2.268212 3.379695 2.272963 7 O 2.356226 2.356226 3.382973 3.382973 1.409244 8 O 2.506960 3.504461 2.925767 4.565078 3.403835 9 O 3.504461 2.506960 4.565078 2.925767 1.216521 6 7 8 9 6 C 0.000000 7 O 1.409244 0.000000 8 O 1.216521 2.241495 0.000000 9 O 3.403835 2.241495 4.446253 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000317 1.300672 -0.674321 2 6 0 0.000317 1.300672 0.674321 3 1 0 0.001158 2.131293 -1.380918 4 1 0 0.001158 2.131293 1.380918 5 6 0 -0.000086 -0.123709 1.136482 6 6 0 -0.000086 -0.123709 -1.136482 7 8 0 -0.000464 -0.957002 0.000000 8 8 0 -0.000086 -0.670634 -2.223127 9 8 0 -0.000086 -0.670634 2.223127 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3988171 2.4790739 1.7868141 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0211406186 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= 30 RedAO= T EigKep= 7.07D-01 NBF= 16 14 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 14 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride\Maleic_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000043 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890489. 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= 17 J= 2 Cut=1.00D-07 Err=2.83D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121824182005 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9949 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 -0.000081639 0.000040593 0.000025927 2 6 0.000059773 0.000032610 0.000065945 3 1 0.000023135 -0.000005602 -0.000020908 4 1 -0.000009238 -0.000003774 -0.000030069 5 6 0.000051001 0.000034193 -0.000000634 6 6 -0.000039265 0.000039289 -0.000026178 7 8 -0.000003394 -0.000083869 -0.000004739 8 8 0.000016029 -0.000027635 -0.000000083 9 8 -0.000016402 -0.000025805 -0.000009261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083869 RMS 0.000036832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058268 RMS 0.000022679 Search for a local minimum. Step number 9 out of a maximum of 48 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 2 4 3 6 5 7 8 9 DE= -9.46D-07 DEPred=-1.09D-06 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 7.07D-03 DXNew= 3.5676D-01 2.1219D-02 Trust test= 8.68D-01 RLast= 7.07D-03 DXMaxT set to 2.12D-01 ITU= 1 1 0 -1 0 -1 1 1 0 Eigenvalues --- 0.00503 0.00840 0.01409 0.02033 0.02210 Eigenvalues --- 0.04414 0.14564 0.16000 0.17269 0.22717 Eigenvalues --- 0.25000 0.25975 0.28316 0.33322 0.37230 Eigenvalues --- 0.37576 0.37640 0.44961 0.73313 0.80209 Eigenvalues --- 1.02420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-4.11892995D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.78466 0.18176 0.03358 Iteration 1 RMS(Cart)= 0.00021666 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.42D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54856 0.00006 -0.00002 0.00010 0.00008 2.54864 R2 2.06076 0.00000 -0.00001 0.00000 -0.00001 2.06076 R3 2.82983 -0.00003 -0.00004 -0.00002 -0.00006 2.82977 R4 2.06076 0.00000 -0.00001 0.00000 -0.00001 2.06076 R5 2.82983 -0.00003 -0.00004 -0.00002 -0.00006 2.82977 R6 2.66308 0.00000 -0.00001 -0.00004 -0.00005 2.66303 R7 2.29889 -0.00003 -0.00006 0.00003 -0.00002 2.29887 R8 2.66308 0.00000 -0.00001 -0.00004 -0.00005 2.66303 R9 2.29889 -0.00003 -0.00006 0.00003 -0.00002 2.29887 A1 2.27569 -0.00002 0.00000 -0.00012 -0.00013 2.27556 A2 1.88454 0.00001 0.00001 0.00002 0.00003 1.88458 A3 2.12295 0.00001 -0.00001 0.00010 0.00009 2.12305 A4 2.27569 -0.00002 0.00000 -0.00012 -0.00013 2.27556 A5 1.88454 0.00001 0.00001 0.00002 0.00003 1.88458 A6 2.12295 0.00001 -0.00001 0.00010 0.00009 2.12305 A7 1.88973 -0.00004 -0.00002 -0.00011 -0.00013 1.88960 A8 2.35084 0.00000 -0.00018 0.00018 0.00000 2.35084 A9 2.04262 0.00004 0.00020 -0.00008 0.00013 2.04275 A10 1.88973 -0.00004 -0.00002 -0.00011 -0.00013 1.88960 A11 2.35084 0.00000 -0.00018 0.00018 0.00000 2.35084 A12 2.04262 0.00004 0.00020 -0.00008 0.00013 2.04275 A13 1.87624 0.00006 0.00002 0.00017 0.00019 1.87643 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14086 -0.00002 -0.00049 -0.00034 -0.00083 3.14149 D3 3.14086 0.00002 0.00049 0.00034 0.00083 -3.14149 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00011 0.00000 -0.00010 -0.00004 -0.00014 -0.00003 D6 -3.14141 -0.00001 -0.00004 -0.00021 -0.00026 3.14152 D7 3.14105 0.00001 0.00034 0.00026 0.00060 -3.14154 D8 -0.00047 0.00001 0.00040 0.00009 0.00049 0.00001 D9 -0.00011 0.00000 0.00010 0.00004 0.00014 0.00003 D10 3.14141 0.00001 0.00004 0.00021 0.00026 -3.14152 D11 -3.14105 -0.00001 -0.00034 -0.00026 -0.00060 3.14154 D12 0.00047 -0.00001 -0.00040 -0.00009 -0.00049 -0.00001 D13 0.00017 -0.00001 -0.00016 -0.00007 -0.00023 -0.00006 D14 -3.14136 -0.00001 -0.00011 -0.00020 -0.00032 3.14150 D15 -0.00017 0.00001 0.00016 0.00007 0.00023 0.00006 D16 3.14136 0.00001 0.00011 0.00020 0.00032 -3.14150 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000601 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-6.280493D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3486 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4975 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4975 -DE/DX = 0.0 ! ! R6 R(5,7) 1.4092 -DE/DX = 0.0 ! ! R7 R(5,9) 1.2165 -DE/DX = 0.0 ! ! R8 R(6,7) 1.4092 -DE/DX = 0.0 ! ! R9 R(6,8) 1.2165 -DE/DX = 0.0 ! ! A1 A(2,1,3) 130.3873 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.9764 -DE/DX = 0.0 ! ! A3 A(3,1,6) 121.6363 -DE/DX = 0.0 ! ! A4 A(1,2,4) 130.3873 -DE/DX = 0.0 ! ! A5 A(1,2,5) 107.9764 -DE/DX = 0.0 ! ! A6 A(4,2,5) 121.6363 -DE/DX = 0.0 ! ! A7 A(2,5,7) 108.2733 -DE/DX = 0.0 ! ! A8 A(2,5,9) 134.6932 -DE/DX = 0.0 ! ! A9 A(7,5,9) 117.0335 -DE/DX = 0.0 ! ! A10 A(1,6,7) 108.2733 -DE/DX = 0.0 ! ! A11 A(1,6,8) 134.6932 -DE/DX = 0.0 ! ! A12 A(7,6,8) 117.0335 -DE/DX = 0.0 ! ! A13 A(5,7,6) 107.5006 -DE/DX = 0.0001 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 180.0418 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -180.0418 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0061 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 180.0103 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -180.0313 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -0.0271 -DE/DX = 0.0 ! ! D9 D(1,2,5,7) -0.0061 -DE/DX = 0.0 ! ! D10 D(1,2,5,9) -180.0103 -DE/DX = 0.0 ! ! D11 D(4,2,5,7) 180.0313 -DE/DX = 0.0 ! ! D12 D(4,2,5,9) 0.0271 -DE/DX = 0.0 ! ! D13 D(2,5,7,6) 0.0098 -DE/DX = 0.0 ! ! D14 D(9,5,7,6) 180.0131 -DE/DX = 0.0 ! ! D15 D(1,6,7,5) -0.0098 -DE/DX = 0.0 ! ! D16 D(8,6,7,5) -180.0131 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.043191 -0.065283 -0.351018 2 6 0 -1.747420 -0.138434 0.015669 3 1 0 -3.736811 -0.849842 -0.655269 4 1 0 -1.083245 -0.999646 0.095656 5 6 0 -1.278416 1.247485 0.334605 6 6 0 -3.462274 1.370772 -0.283399 7 8 0 -2.355704 2.134603 0.138540 8 8 0 -4.496779 1.971474 -0.504489 9 8 0 -0.224829 1.730307 0.704418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348641 0.000000 3 H 1.090510 2.216740 0.000000 4 H 2.216740 1.090510 2.761836 0.000000 5 C 2.303881 1.497483 3.379695 2.268212 0.000000 6 C 1.497483 2.303881 2.268212 3.379695 2.272963 7 O 2.356226 2.356226 3.382973 3.382973 1.409244 8 O 2.506960 3.504461 2.925767 4.565078 3.403835 9 O 3.504461 2.506960 4.565078 2.925767 1.216521 6 7 8 9 6 C 0.000000 7 O 1.409244 0.000000 8 O 1.216521 2.241495 0.000000 9 O 3.403835 2.241495 4.446253 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000317 1.300672 -0.674321 2 6 0 0.000317 1.300672 0.674321 3 1 0 0.001158 2.131293 -1.380918 4 1 0 0.001158 2.131293 1.380918 5 6 0 -0.000086 -0.123709 1.136482 6 6 0 -0.000086 -0.123709 -1.136482 7 8 0 -0.000464 -0.957002 0.000000 8 8 0 -0.000086 -0.670634 -2.223127 9 8 0 -0.000086 -0.670634 2.223127 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3988171 2.4790739 1.7868141 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') Virtual (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.56144 -1.46441 -1.39465 -1.28151 -0.99102 Alpha occ. eigenvalues -- -0.85098 -0.84154 -0.69441 -0.65604 -0.65400 Alpha occ. eigenvalues -- -0.61331 -0.57424 -0.56927 -0.56431 -0.47707 Alpha occ. eigenvalues -- -0.45213 -0.44338 -0.44187 Alpha virt. eigenvalues -- -0.05949 0.03455 0.03504 0.04415 0.06284 Alpha virt. eigenvalues -- 0.08131 0.11908 0.12557 0.13332 0.17665 Alpha virt. eigenvalues -- 0.20775 0.21026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153072 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153072 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.809167 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.809167 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.687737 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.687737 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 O 6.252183 0.000000 0.000000 8 O 0.000000 6.223933 0.000000 9 O 0.000000 0.000000 6.223933 Mulliken charges: 1 1 C -0.153072 2 C -0.153072 3 H 0.190833 4 H 0.190833 5 C 0.312263 6 C 0.312263 7 O -0.252183 8 O -0.223933 9 O -0.223933 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037761 2 C 0.037761 5 C 0.312263 6 C 0.312263 7 O -0.252183 8 O -0.223933 9 O -0.223933 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0022 Y= 4.5778 Z= 0.0000 Tot= 4.5778 N-N= 1.770211406186D+02 E-N=-3.014766396139D+02 KE=-2.375808719509D+01 Symmetry A' KE=-1.466707069205D+01 Symmetry A" KE=-9.091016503032D+00 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RAM1|ZDO|C4H2O3|STH13|08-Dec-2015| 0||# opt am1 geom=connectivity integral=grid=ultrafine||Title Card Req uired||0,1|C,-3.0431908773,-0.0652826146,-0.3510178508|C,-1.7474196693 ,-0.1384335005,0.0156689328|H,-3.7368107695,-0.8498424087,-0.655269273 8|H,-1.0832454759,-0.9996455923,0.0956559796|C,-1.2784164028,1.2474849 926,0.3346051593|C,-3.4622740032,1.370771509,-0.2833987866|O,-2.355703 859,2.1346029583,0.138539829|O,-4.4967787284,1.9714739212,-0.504489397 4|O,-0.2248293602,1.7303072098,0.7044179808||Version=EM64W-G09RevD.01| State=1-A'|HF=-0.1218242|RMSD=4.840e-009|RMSF=3.683e-005|Dipole=-0.031 6587,-1.7841362,-0.2440466|PG=CS [SG(O1),X(C4H2O2)]||@ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 15:00:53 2015.