Entering Link 1 = C:\G09W\l1.exe PID= 2712. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 05-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\2nd diels alder\ma leic_anhydride_SE_AM1.chk --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- maleic_anhydride_opt_SE_AM1 --------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: O 0.74185 0.27869 0. C 0.06728 2.58825 0. C -1.18407 1.72089 0. C 1.24384 1.61808 0. O 2.4425 1.88174 0.00004 C -0.68852 0.27869 0. O -1.35609 -0.7512 0.00004 H 0.11191 3.65731 0. H -2.2008 2.05429 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4304 estimate D2E/DX2 ! ! R2 R(1,6) 1.4304 estimate D2E/DX2 ! ! R3 R(2,3) 1.5226 estimate D2E/DX2 ! ! R4 R(2,4) 1.525 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.525 estimate D2E/DX2 ! ! R7 R(3,9) 1.07 estimate D2E/DX2 ! ! R8 R(4,5) 1.2273 estimate D2E/DX2 ! ! R9 R(6,7) 1.2273 estimate D2E/DX2 ! ! A1 A(4,1,6) 110.5455 estimate D2E/DX2 ! ! A2 A(3,2,4) 105.7643 estimate D2E/DX2 ! ! A3 A(3,2,8) 127.1178 estimate D2E/DX2 ! ! A4 A(4,2,8) 127.1178 estimate D2E/DX2 ! ! A5 A(2,3,6) 105.7644 estimate D2E/DX2 ! ! A6 A(2,3,9) 127.1178 estimate D2E/DX2 ! ! A7 A(6,3,9) 127.1178 estimate D2E/DX2 ! ! A8 A(1,4,2) 108.9629 estimate D2E/DX2 ! ! A9 A(1,4,5) 122.9512 estimate D2E/DX2 ! ! A10 A(2,4,5) 128.086 estimate D2E/DX2 ! ! A11 A(1,6,3) 108.9629 estimate D2E/DX2 ! ! A12 A(1,6,7) 122.9511 estimate D2E/DX2 ! ! A13 A(3,6,7) 128.0861 estimate D2E/DX2 ! ! D1 D(6,1,4,2) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,4,5) 179.9977 estimate D2E/DX2 ! ! D3 D(4,1,6,3) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,6,7) -179.9977 estimate D2E/DX2 ! ! D5 D(4,2,3,6) 0.0 estimate D2E/DX2 ! ! D6 D(4,2,3,9) 180.0 estimate D2E/DX2 ! ! D7 D(8,2,3,6) 180.0 estimate D2E/DX2 ! ! D8 D(8,2,3,9) 0.0 estimate D2E/DX2 ! ! D9 D(3,2,4,1) 0.0 estimate D2E/DX2 ! ! D10 D(3,2,4,5) -179.9976 estimate D2E/DX2 ! ! D11 D(8,2,4,1) -180.0 estimate D2E/DX2 ! ! D12 D(8,2,4,5) 0.0024 estimate D2E/DX2 ! ! D13 D(2,3,6,1) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,6,7) 179.9976 estimate D2E/DX2 ! ! D15 D(9,3,6,1) 180.0 estimate D2E/DX2 ! ! D16 D(9,3,6,7) -0.0024 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 8 0 0.741846 0.278689 0.000000 2 6 0 0.067282 2.588246 -0.000001 3 6 0 -1.184069 1.720888 -0.000001 4 6 0 1.243837 1.618079 0.000000 5 8 0 2.442498 1.881745 0.000041 6 6 0 -0.688525 0.278689 0.000000 7 8 0 -1.356090 -0.751197 0.000041 8 1 0 0.111913 3.657314 -0.000002 9 1 0 -2.200801 2.054286 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.406053 0.000000 3 C 2.406052 1.522560 0.000000 4 C 1.430371 1.524961 2.430082 0.000000 5 O 2.337093 2.478062 3.630132 1.227317 0.000000 6 C 1.430371 2.430082 1.524960 2.351167 3.517540 7 O 2.337092 3.630133 2.478062 3.517540 4.621866 8 H 3.436849 1.070000 2.330090 2.332324 2.929893 9 H 3.436848 2.330089 1.070000 3.472148 4.646504 6 7 8 9 6 C 0.000000 7 O 1.227317 0.000000 8 H 3.472148 4.646504 0.000000 9 H 2.332322 2.929893 2.813956 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 8 0 -0.000013 0.980357 0.000000 2 6 0 -0.000014 -1.302085 0.761280 3 6 0 -0.000014 -1.302085 -0.761280 4 6 0 -0.000013 0.165518 1.175584 5 8 0 0.000028 0.631660 2.310933 6 6 0 -0.000013 0.165518 -1.175584 7 8 0 0.000028 0.631660 -2.310933 8 1 0 -0.000014 -2.155299 1.406978 9 1 0 -0.000014 -2.155299 -1.406978 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4247030 2.2774451 1.6814134 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 174.4341020908 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 16 14 NBsUse= 30 1.00D-04 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'. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. Fock symm off for IB=2 I1= 1 I= 17 J= 14 Cut=1.00D-07 Err=1.44D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.805687771405E-01 A.U. after 13 cycles Convg = 0.7598D-08 -V/T = 0.9966 ********************************************************************** 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 -- -1.51932 -1.45434 -1.38818 -1.21907 -0.99165 Alpha occ. eigenvalues -- -0.85107 -0.82272 -0.68733 -0.66181 -0.64349 Alpha occ. eigenvalues -- -0.60131 -0.58088 -0.56076 -0.55756 -0.47658 Alpha occ. eigenvalues -- -0.44664 -0.44365 -0.40717 Alpha virt. eigenvalues -- -0.07227 0.02688 0.03056 0.03165 0.05702 Alpha virt. eigenvalues -- 0.08753 0.09743 0.12809 0.14070 0.17685 Alpha virt. eigenvalues -- 0.20250 0.20802 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.248445 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169355 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169355 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.670606 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.228448 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.670606 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 O 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 O 6.228448 0.000000 0.000000 8 H 0.000000 0.807369 0.000000 9 H 0.000000 0.000000 0.807369 Mulliken atomic charges: 1 1 O -0.248445 2 C -0.169355 3 C -0.169355 4 C 0.329394 5 O -0.228448 6 C 0.329394 7 O -0.228448 8 H 0.192631 9 H 0.192631 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.248445 2 C 0.023276 3 C 0.023276 4 C 0.329394 5 O -0.228448 6 C 0.329394 7 O -0.228448 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -4.2437 Z= 0.0000 Tot= 4.2437 N-N= 1.744341020908D+02 E-N=-2.968827503616D+02 KE=-2.351951495771D+01 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 8 -0.008508907 0.012275942 -0.000001052 2 6 -0.112238524 -0.128179669 -0.000001415 3 6 0.159416868 0.060114691 -0.000001415 4 6 -0.032589909 0.018992351 0.000004288 5 8 -0.024808780 -0.022663139 -0.000002492 6 6 -0.006346862 0.037182373 0.000004288 7 8 0.029928289 0.015277140 -0.000002492 8 1 0.002368511 0.006823468 0.000000146 9 1 -0.007220684 0.000176844 0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.159416868 RMS 0.048490655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.159518184 RMS 0.031085788 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 --- 0.00446 0.00455 0.00499 0.00671 0.00726 Eigenvalues --- 0.01046 0.16000 0.16000 0.22829 0.24762 Eigenvalues --- 0.25000 0.25000 0.28968 0.29430 0.29933 Eigenvalues --- 0.37230 0.37230 0.39319 0.40093 0.92213 Eigenvalues --- 0.92213 RFO step: Lambda=-9.01878788D-02 EMin= 4.46295402D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.04719683 RMS(Int)= 0.00890982 Iteration 2 RMS(Cart)= 0.01022423 RMS(Int)= 0.00011057 Iteration 3 RMS(Cart)= 0.00001856 RMS(Int)= 0.00010950 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010950 ClnCor: largest displacement from symmetrization is 4.86D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70301 -0.04467 0.00000 -0.05600 -0.05614 2.64686 R2 2.70301 -0.04467 0.00000 -0.05600 -0.05614 2.64686 R3 2.87722 -0.15952 0.00000 -0.25707 -0.25688 2.62034 R4 2.88176 -0.03578 0.00000 -0.05801 -0.05796 2.82380 R5 2.02201 0.00692 0.00000 0.00942 0.00942 2.03142 R6 2.88176 -0.03578 0.00000 -0.05801 -0.05796 2.82380 R7 2.02201 0.00692 0.00000 0.00942 0.00942 2.03142 R8 2.31929 -0.02910 0.00000 -0.01810 -0.01810 2.30120 R9 2.31929 -0.02910 0.00000 -0.01810 -0.01810 2.30120 A1 1.92938 -0.03147 0.00000 -0.05802 -0.05841 1.87098 A2 1.84594 0.01029 0.00000 0.01933 0.01959 1.86553 A3 2.21862 -0.00304 0.00000 -0.00437 -0.00450 2.21413 A4 2.21862 -0.00725 0.00000 -0.01496 -0.01509 2.20353 A5 1.84594 0.01029 0.00000 0.01933 0.01959 1.86553 A6 2.21862 -0.00304 0.00000 -0.00437 -0.00450 2.21413 A7 2.21862 -0.00725 0.00000 -0.01496 -0.01509 2.20353 A8 1.90176 0.00545 0.00000 0.00968 0.00961 1.91137 A9 2.14590 -0.02221 0.00000 -0.04091 -0.04087 2.10503 A10 2.23552 0.01676 0.00000 0.03122 0.03126 2.26678 A11 1.90176 0.00545 0.00000 0.00968 0.00961 1.91137 A12 2.14590 -0.02221 0.00000 -0.04091 -0.04087 2.10503 A13 2.23552 0.01676 0.00000 0.03122 0.03126 2.26678 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D2 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D3 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D4 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00004 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.159518 0.000450 NO RMS Force 0.031086 0.000300 NO Maximum Displacement 0.125561 0.001800 NO RMS Displacement 0.055754 0.001200 NO Predicted change in Energy=-4.296521D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.740240 0.281007 0.000000 2 6 0 0.022004 2.534258 0.000000 3 6 0 -1.117625 1.744339 0.000000 4 6 0 1.193297 1.606370 0.000003 5 8 0 2.385576 1.854085 0.000038 6 6 0 -0.659823 0.321904 0.000003 7 8 0 -1.310213 -0.707603 0.000038 8 1 0 0.062011 3.608495 -0.000003 9 1 0 -2.137575 2.083882 -0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.364953 0.000000 3 C 2.364953 1.386624 0.000000 4 C 1.400660 1.494290 2.315037 0.000000 5 O 2.276336 2.459493 3.504920 1.217741 0.000000 6 C 1.400660 2.315037 1.494290 2.254751 3.409110 7 O 2.276336 3.504920 2.459493 3.409110 4.496788 8 H 3.395906 1.074982 2.206042 2.299634 2.911514 9 H 3.395906 2.206042 1.074982 3.364926 4.528984 6 7 8 9 6 C 0.000000 7 O 1.217741 0.000000 8 H 3.364926 4.528984 0.000000 9 H 2.299634 2.911514 2.676308 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 8 0 -0.000083 0.980764 0.000000 2 6 0 0.000079 -1.280280 0.693312 3 6 0 0.000079 -1.280280 -0.693312 4 6 0 -0.000020 0.149577 1.127376 5 8 0 -0.000020 0.625193 2.248394 6 6 0 -0.000020 0.149577 -1.127376 7 8 0 -0.000020 0.625193 -2.248394 8 1 0 0.000139 -2.140377 1.338154 9 1 0 0.000139 -2.140377 -1.338154 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5790825 2.4371294 1.7783605 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.8902738386 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 16 14 NBsUse= 30 1.00D-04 NBFU= 16 14 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (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') 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. Fock symm off for IB=2 I1= 1 I= 17 J= 6 Cut=1.00D-07 Err=1.55D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.117150995978 A.U. after 13 cycles Convg = 0.2632D-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 8 0.004401888 -0.006350676 -0.000000764 2 6 -0.045293520 -0.038578343 -0.000001082 3 6 0.052020326 0.028873469 -0.000001082 4 6 0.003863307 0.021872787 0.000002582 5 8 0.001736434 -0.011081509 -0.000001250 6 6 -0.021837374 0.004058698 0.000002582 7 8 0.009767254 -0.005515051 -0.000001250 8 1 0.006039504 0.009160940 0.000000131 9 1 -0.010697818 -0.002440314 0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.052020326 RMS 0.017866175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.037008295 RMS 0.008155354 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= -3.66D-02 DEPred=-4.30D-02 R= 8.51D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01 Trust test= 8.51D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00446 0.00455 0.00493 0.00654 0.00707 Eigenvalues --- 0.01029 0.15825 0.16000 0.22763 0.23709 Eigenvalues --- 0.24945 0.25000 0.28892 0.29430 0.34724 Eigenvalues --- 0.37179 0.37230 0.39950 0.56829 0.92213 Eigenvalues --- 0.94875 RFO step: Lambda=-5.46825004D-03 EMin= 4.46400047D-03 Quartic linear search produced a step of 0.18827. Iteration 1 RMS(Cart)= 0.02149839 RMS(Int)= 0.00053838 Iteration 2 RMS(Cart)= 0.00059984 RMS(Int)= 0.00000562 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000561 ClnCor: largest displacement from symmetrization is 1.94D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64686 0.00128 -0.01057 0.02494 0.01436 2.66122 R2 2.64686 0.00128 -0.01057 0.02494 0.01436 2.66122 R3 2.62034 -0.03701 -0.04836 -0.04170 -0.09005 2.53029 R4 2.82380 0.00175 -0.01091 0.02966 0.01875 2.84255 R5 2.03142 0.00938 0.00177 0.02602 0.02779 2.05921 R6 2.82380 0.00175 -0.01091 0.02966 0.01875 2.84255 R7 2.03142 0.00938 0.00177 0.02602 0.02779 2.05921 R8 2.30120 -0.00055 -0.00341 0.00416 0.00075 2.30195 R9 2.30120 -0.00055 -0.00341 0.00416 0.00075 2.30195 A1 1.87098 -0.00361 -0.01100 0.01456 0.00354 1.87452 A2 1.86553 0.00599 0.00369 0.01619 0.01989 1.88541 A3 2.21413 0.00279 -0.00085 0.03033 0.02948 2.24360 A4 2.20353 -0.00878 -0.00284 -0.04652 -0.04936 2.15417 A5 1.86553 0.00599 0.00369 0.01619 0.01989 1.88541 A6 2.21413 0.00279 -0.00085 0.03033 0.02948 2.24360 A7 2.20353 -0.00878 -0.00284 -0.04652 -0.04936 2.15417 A8 1.91137 -0.00419 0.00181 -0.02346 -0.02166 1.88972 A9 2.10503 -0.01080 -0.00769 -0.03207 -0.03977 2.06527 A10 2.26678 0.01498 0.00589 0.05554 0.06142 2.32820 A11 1.91137 -0.00419 0.00181 -0.02346 -0.02166 1.88972 A12 2.10503 -0.01080 -0.00769 -0.03207 -0.03977 2.06527 A13 2.26678 0.01498 0.00589 0.05554 0.06142 2.32820 D1 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D2 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D3 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D4 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 D10 -3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14158 D11 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D12 0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D13 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D14 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D15 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D16 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00001 Item Value Threshold Converged? Maximum Force 0.037008 0.000450 NO RMS Force 0.008155 0.000300 NO Maximum Displacement 0.066889 0.001800 NO RMS Displacement 0.021419 0.001200 NO Predicted change in Energy=-4.633876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.734779 0.288885 0.000006 2 6 0 -0.004761 2.531047 0.000005 3 6 0 -1.105225 1.768275 0.000005 4 6 0 1.192651 1.620630 0.000021 5 8 0 2.394580 1.818689 0.000019 6 6 0 -0.672949 0.327514 0.000021 7 8 0 -1.280228 -0.728456 0.000019 8 1 0 0.067868 3.618311 -0.000009 9 1 0 -2.148822 2.081842 -0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.360977 0.000000 3 C 2.360977 1.338971 0.000000 4 C 1.408258 1.504213 2.302615 0.000000 5 O 2.257263 2.502856 3.500168 1.218138 0.000000 6 C 1.408258 2.302615 1.504213 2.269936 3.410767 7 O 2.257263 3.500168 2.502856 3.410767 4.471259 8 H 3.395563 1.089687 2.190612 2.292568 2.941467 9 H 3.395563 2.190612 1.089687 3.373152 4.551016 6 7 8 9 6 C 0.000000 7 O 1.218138 0.000000 8 H 3.373152 4.551016 0.000000 9 H 2.292568 2.941467 2.697118 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 8 0 -0.000018 0.967878 0.000000 2 6 0 0.000007 -1.296189 0.669486 3 6 0 0.000007 -1.296189 -0.669486 4 6 0 0.000007 0.134189 1.134968 5 8 0 -0.000002 0.656113 2.235629 6 6 0 0.000007 0.134189 -1.134968 7 8 0 -0.000002 0.656113 -2.235629 8 1 0 0.000003 -2.148408 1.348559 9 1 0 0.000003 -2.148408 -1.348559 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4274072 2.4625628 1.7804215 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.8869323135 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 16 14 NBsUse= 30 1.00D-04 NBFU= 16 14 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (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') 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. Fock symm off for IB=2 I1= 1 I= 17 J= 6 Cut=1.00D-07 Err=1.58D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121187953910 A.U. after 13 cycles Convg = 0.2866D-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 8 0.000175822 -0.000253661 0.000002306 2 6 0.011089222 0.003325698 0.000000880 3 6 -0.007005936 -0.009216722 0.000000880 4 6 0.000683087 0.008245697 -0.000002999 5 8 -0.004340597 -0.004175862 0.000000852 6 6 -0.007960950 0.002254197 -0.000002999 7 8 0.005433588 0.002598986 0.000000852 8 1 0.003770995 0.000557240 0.000000114 9 1 -0.001845231 -0.003335573 0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.011089222 RMS 0.004332020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014590753 RMS 0.003434509 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= -4.04D-03 DEPred=-4.63D-03 R= 8.71D-01 SS= 1.41D+00 RLast= 1.73D-01 DXNew= 8.4853D-01 5.1815D-01 Trust test= 8.71D-01 RLast= 1.73D-01 DXMaxT set to 5.18D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00447 0.00456 0.00489 0.00627 0.00678 Eigenvalues --- 0.01029 0.13259 0.16000 0.21613 0.22717 Eigenvalues --- 0.25000 0.25073 0.28902 0.32022 0.36855 Eigenvalues --- 0.37230 0.39948 0.41450 0.74094 0.92213 Eigenvalues --- 0.93905 RFO step: Lambda=-1.31430771D-03 EMin= 4.47207901D-03 Quartic linear search produced a step of -0.02038. Iteration 1 RMS(Cart)= 0.01859995 RMS(Int)= 0.00024680 Iteration 2 RMS(Cart)= 0.00024827 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000264 ClnCor: largest displacement from symmetrization is 9.43D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66122 -0.00060 -0.00029 -0.00372 -0.00401 2.65721 R2 2.66122 -0.00060 -0.00029 -0.00372 -0.00401 2.65721 R3 2.53029 0.01459 0.00184 0.01670 0.01853 2.54882 R4 2.84255 -0.00496 -0.00038 -0.01729 -0.01768 2.82487 R5 2.05921 0.00081 -0.00057 0.00619 0.00563 2.06484 R6 2.84255 -0.00496 -0.00038 -0.01729 -0.01768 2.82487 R7 2.05921 0.00081 -0.00057 0.00619 0.00563 2.06484 R8 2.30195 -0.00496 -0.00002 -0.00606 -0.00608 2.29587 R9 2.30195 -0.00496 -0.00002 -0.00606 -0.00608 2.29587 A1 1.87452 0.00261 -0.00007 0.00435 0.00429 1.87880 A2 1.88541 -0.00155 -0.00041 -0.00095 -0.00136 1.88405 A3 2.24360 0.00461 -0.00060 0.02853 0.02793 2.27153 A4 2.15417 -0.00306 0.00101 -0.02757 -0.02656 2.12761 A5 1.88541 -0.00155 -0.00041 -0.00095 -0.00136 1.88405 A6 2.24360 0.00461 -0.00060 0.02853 0.02793 2.27153 A7 2.15417 -0.00306 0.00101 -0.02757 -0.02656 2.12761 A8 1.88972 0.00024 0.00044 -0.00122 -0.00078 1.88894 A9 2.06527 -0.00405 0.00081 -0.02337 -0.02256 2.04271 A10 2.32820 0.00381 -0.00125 0.02459 0.02334 2.35154 A11 1.88972 0.00024 0.00044 -0.00122 -0.00078 1.88894 A12 2.06527 -0.00405 0.00081 -0.02337 -0.02256 2.04271 A13 2.32820 0.00381 -0.00125 0.02459 0.02334 2.35154 D1 -0.00003 0.00000 0.00000 0.00009 0.00009 0.00006 D2 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D3 0.00003 0.00000 0.00000 -0.00009 -0.00009 -0.00006 D4 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D7 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D10 3.14158 0.00000 0.00000 0.00008 0.00008 -3.14152 D11 -3.14157 0.00000 0.00000 -0.00007 -0.00007 3.14154 D12 -0.00001 0.00000 0.00000 0.00006 0.00007 0.00006 D13 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00004 D14 -3.14158 0.00000 0.00000 -0.00008 -0.00008 3.14152 D15 3.14157 0.00000 0.00000 0.00007 0.00007 -3.14154 D16 0.00001 0.00000 0.00000 -0.00006 -0.00007 -0.00006 Item Value Threshold Converged? Maximum Force 0.014591 0.000450 NO RMS Force 0.003435 0.000300 NO Maximum Displacement 0.060661 0.001800 NO RMS Displacement 0.018605 0.001200 NO Predicted change in Energy=-6.609860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.725427 0.302378 0.000028 2 6 0 -0.003274 2.537509 -0.000009 3 6 0 -1.111798 1.769151 -0.000009 4 6 0 1.185457 1.631130 -0.000018 5 8 0 2.388726 1.799001 0.000042 6 6 0 -0.680257 0.337935 -0.000018 7 8 0 -1.259738 -0.729884 0.000042 8 1 0 0.099968 3.625284 0.000009 9 1 0 -2.166617 2.054231 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.350919 0.000000 3 C 2.350919 1.348777 0.000000 4 C 1.406134 1.494859 2.301398 0.000000 5 O 2.237508 2.503409 3.500651 1.214922 0.000000 6 C 1.406134 2.301398 1.494859 2.270075 3.399024 7 O 2.237508 3.500651 2.503409 3.399024 4.439205 8 H 3.381258 1.092664 2.216666 2.270449 2.928092 9 H 3.381258 2.216666 1.092664 3.378671 4.562487 6 7 8 9 6 C 0.000000 7 O 1.214922 0.000000 8 H 3.378671 4.562487 0.000000 9 H 2.270449 2.928092 2.757828 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 8 0 -0.000088 0.953601 0.000000 2 6 0 0.000122 -1.298513 0.674389 3 6 0 0.000122 -1.298513 -0.674389 4 6 0 -0.000044 0.123600 1.135038 5 8 0 -0.000044 0.671099 2.219603 6 6 0 -0.000044 0.123600 -1.135038 7 8 0 -0.000044 0.671099 -2.219603 8 1 0 0.000232 -2.133713 1.378914 9 1 0 0.000232 -2.133713 -1.378914 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4149745 2.4862515 1.7918026 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.1563029642 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 16 14 NBsUse= 30 1.00D-04 NBFU= 16 14 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (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") 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. Fock symm off for IB=2 I1= 1 I= 17 J= 2 Cut=1.00D-07 Err=7.47D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121767609591 A.U. after 12 cycles Convg = 0.5350D-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 8 0.002634436 -0.003800745 -0.000006599 2 6 -0.001578944 0.003400794 -0.000003092 3 6 -0.002630351 0.002672025 -0.000003092 4 6 -0.000770612 0.001500983 0.000010120 5 8 0.004163843 0.000731223 -0.000003515 6 6 -0.001135065 0.001248367 0.000010120 7 8 -0.002146017 -0.003642374 -0.000003515 8 1 0.000135556 -0.001468107 -0.000000213 9 1 0.001327153 -0.000642168 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.004163843 RMS 0.001878620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004224939 RMS 0.001489603 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 3 4 DE= -5.80D-04 DEPred=-6.61D-04 R= 8.77D-01 SS= 1.41D+00 RLast= 7.90D-02 DXNew= 8.7142D-01 2.3696D-01 Trust test= 8.77D-01 RLast= 7.90D-02 DXMaxT set to 5.18D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00448 0.00456 0.00490 0.00615 0.00665 Eigenvalues --- 0.01030 0.11835 0.16000 0.21743 0.22725 Eigenvalues --- 0.25000 0.25095 0.28903 0.32433 0.37230 Eigenvalues --- 0.37790 0.39956 0.47574 0.68297 0.92213 Eigenvalues --- 1.04513 RFO step: Lambda=-9.89365274D-05 EMin= 4.47788523D-03 Quartic linear search produced a step of -0.10815. Iteration 1 RMS(Cart)= 0.00225802 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 ClnCor: largest displacement from symmetrization is 1.16D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65721 0.00374 0.00043 0.00611 0.00655 2.66376 R2 2.65721 0.00374 0.00043 0.00611 0.00655 2.66376 R3 2.54882 0.00103 -0.00200 0.00224 0.00023 2.54905 R4 2.82487 0.00264 0.00191 0.00276 0.00467 2.82955 R5 2.06484 -0.00145 -0.00061 -0.00282 -0.00343 2.06140 R6 2.82487 0.00264 0.00191 0.00276 0.00467 2.82955 R7 2.06484 -0.00145 -0.00061 -0.00282 -0.00343 2.06140 R8 2.29587 0.00422 0.00066 0.00259 0.00325 2.29912 R9 2.29587 0.00422 0.00066 0.00259 0.00325 2.29912 A1 1.87880 -0.00067 -0.00046 -0.00187 -0.00233 1.87647 A2 1.88405 0.00043 0.00015 0.00056 0.00070 1.88475 A3 2.27153 0.00007 -0.00302 0.00543 0.00241 2.27394 A4 2.12761 -0.00050 0.00287 -0.00599 -0.00311 2.12449 A5 1.88405 0.00043 0.00015 0.00056 0.00070 1.88475 A6 2.27153 0.00007 -0.00302 0.00543 0.00241 2.27394 A7 2.12761 -0.00050 0.00287 -0.00599 -0.00311 2.12449 A8 1.88894 -0.00010 0.00008 0.00038 0.00046 1.88940 A9 2.04271 0.00022 0.00244 -0.00341 -0.00097 2.04174 A10 2.35154 -0.00012 -0.00252 0.00303 0.00051 2.35205 A11 1.88894 -0.00010 0.00008 0.00038 0.00046 1.88940 A12 2.04271 0.00022 0.00244 -0.00341 -0.00097 2.04174 A13 2.35154 -0.00012 -0.00252 0.00303 0.00051 2.35205 D1 0.00006 0.00000 -0.00001 -0.00032 -0.00033 -0.00027 D2 3.14157 0.00000 0.00000 0.00017 0.00017 -3.14145 D3 -0.00006 0.00000 0.00001 0.00032 0.00033 0.00027 D4 -3.14157 0.00000 0.00000 -0.00017 -0.00017 3.14145 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14158 0.00000 0.00000 0.00009 0.00009 -3.14151 D7 -3.14158 0.00000 0.00000 -0.00009 -0.00009 3.14151 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00004 0.00000 0.00001 0.00020 0.00021 0.00017 D10 -3.14152 0.00000 -0.00001 -0.00042 -0.00043 3.14124 D11 3.14154 0.00000 0.00001 0.00028 0.00029 -3.14135 D12 0.00006 0.00000 -0.00001 -0.00033 -0.00034 -0.00028 D13 0.00004 0.00000 -0.00001 -0.00020 -0.00021 -0.00017 D14 3.14152 0.00000 0.00001 0.00042 0.00043 -3.14124 D15 -3.14154 0.00000 -0.00001 -0.00028 -0.00029 3.14135 D16 -0.00006 0.00000 0.00001 0.00033 0.00034 0.00028 Item Value Threshold Converged? Maximum Force 0.004225 0.000450 NO RMS Force 0.001490 0.000300 NO Maximum Displacement 0.005685 0.001800 NO RMS Displacement 0.002257 0.001200 NO Predicted change in Energy=-5.810563D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.727185 0.299841 -0.000002 2 6 0 -0.004540 2.539444 0.000055 3 6 0 -1.113166 1.771015 0.000055 4 6 0 1.186797 1.632405 0.000160 5 8 0 2.391734 1.800748 -0.000103 6 6 0 -0.681920 0.337128 0.000160 7 8 0 -1.262430 -0.732088 -0.000103 8 1 0 0.101147 3.625160 -0.000072 9 1 0 -2.166914 2.053083 -0.000072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.356108 0.000000 3 C 2.356108 1.348901 0.000000 4 C 1.409599 1.497333 2.304136 0.000000 5 O 2.241304 2.507549 3.505026 1.216640 0.000000 6 C 1.409599 2.304136 1.497333 2.273730 3.404341 7 O 2.241304 3.505026 2.507549 3.404341 4.446141 8 H 3.383736 1.090847 2.216395 2.269297 2.928356 9 H 3.383736 2.216395 1.090847 3.379992 4.565626 6 7 8 9 6 C 0.000000 7 O 1.216640 0.000000 8 H 3.379992 4.565626 0.000000 9 H 2.269297 2.928356 2.759624 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 8 0 0.000442 0.956696 0.000000 2 6 0 -0.000585 -1.300816 0.674450 3 6 0 -0.000585 -1.300816 -0.674450 4 6 0 0.000204 0.123325 1.136865 5 8 0 0.000204 0.671386 2.223070 6 6 0 0.000204 0.123325 -1.136865 7 8 0 0.000204 0.671386 -2.223070 8 1 0 -0.001112 -2.132929 1.379812 9 1 0 -0.001112 -2.132929 -1.379812 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3953029 2.4789408 1.7864708 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0100071305 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 16 14 NBsUse= 30 1.00D-04 NBFU= 16 14 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (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") 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. Fock symm off for IB=2 I1= 1 I= 17 J= 6 Cut=1.00D-07 Err=1.31D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121823051185 A.U. after 11 cycles Convg = 0.2291D-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 8 -0.000238174 0.000343618 0.000030424 2 6 -0.000153063 0.000074428 0.000013489 3 6 -0.000015976 0.000169447 0.000013489 4 6 0.000138029 -0.000356071 -0.000047054 5 8 -0.000344278 0.000091670 0.000017117 6 6 0.000284981 -0.000254213 -0.000047054 7 8 0.000034986 0.000354552 0.000017117 8 1 0.000090762 -0.000250520 0.000001236 9 1 0.000202733 -0.000172910 0.000001236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356071 RMS 0.000185250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000328286 RMS 0.000143424 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.54D-05 DEPred=-5.81D-05 R= 9.54D-01 SS= 1.41D+00 RLast= 1.47D-02 DXNew= 8.7142D-01 4.4046D-02 Trust test= 9.54D-01 RLast= 1.47D-02 DXMaxT set to 5.18D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00448 0.00456 0.00490 0.00615 0.00665 Eigenvalues --- 0.01029 0.11585 0.16000 0.22119 0.22723 Eigenvalues --- 0.25000 0.25154 0.28906 0.32491 0.36873 Eigenvalues --- 0.37230 0.39954 0.48230 0.70922 0.92213 Eigenvalues --- 1.09697 RFO step: Lambda=-1.63651101D-06 EMin= 4.47847482D-03 Quartic linear search produced a step of -0.04159. Iteration 1 RMS(Cart)= 0.00076905 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000072 ClnCor: largest displacement from symmetrization is 1.34D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66376 -0.00031 -0.00027 -0.00019 -0.00046 2.66329 R2 2.66376 -0.00031 -0.00027 -0.00019 -0.00046 2.66329 R3 2.54905 -0.00024 -0.00001 -0.00032 -0.00033 2.54873 R4 2.82955 -0.00013 -0.00019 0.00010 -0.00010 2.82945 R5 2.06140 -0.00024 0.00014 -0.00081 -0.00066 2.06074 R6 2.82955 -0.00013 -0.00019 0.00010 -0.00010 2.82945 R7 2.06140 -0.00024 0.00014 -0.00081 -0.00066 2.06074 R8 2.29912 -0.00033 -0.00014 -0.00009 -0.00022 2.29889 R9 2.29912 -0.00033 -0.00014 -0.00009 -0.00022 2.29889 A1 1.87647 -0.00001 0.00010 -0.00012 -0.00002 1.87645 A2 1.88475 -0.00003 -0.00003 -0.00004 -0.00007 1.88468 A3 2.27394 0.00014 -0.00010 0.00084 0.00074 2.27468 A4 2.12449 -0.00010 0.00013 -0.00079 -0.00067 2.12383 A5 1.88475 -0.00003 -0.00003 -0.00004 -0.00007 1.88468 A6 2.27394 0.00014 -0.00010 0.00084 0.00074 2.27468 A7 2.12449 -0.00010 0.00013 -0.00079 -0.00067 2.12383 A8 1.88940 0.00004 -0.00002 0.00010 0.00008 1.88948 A9 2.04174 0.00014 0.00004 0.00060 0.00064 2.04238 A10 2.35205 -0.00018 -0.00002 -0.00070 -0.00072 2.35132 A11 1.88940 0.00004 -0.00002 0.00010 0.00008 1.88948 A12 2.04174 0.00014 0.00004 0.00060 0.00064 2.04238 A13 2.35205 -0.00018 -0.00002 -0.00070 -0.00072 2.35132 D1 -0.00027 0.00001 0.00001 0.00167 0.00168 0.00141 D2 -3.14145 0.00000 -0.00001 -0.00091 -0.00092 3.14082 D3 0.00027 -0.00001 -0.00001 -0.00167 -0.00168 -0.00141 D4 3.14145 0.00000 0.00001 0.00091 0.00092 -3.14082 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14151 0.00000 0.00000 -0.00054 -0.00055 3.14113 D7 3.14151 0.00000 0.00000 0.00054 0.00055 -3.14113 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00017 -0.00001 -0.00001 -0.00104 -0.00105 -0.00088 D10 3.14124 0.00001 0.00002 0.00220 0.00222 -3.13973 D11 -3.14135 -0.00001 -0.00001 -0.00152 -0.00154 3.14030 D12 -0.00028 0.00001 0.00001 0.00171 0.00173 0.00145 D13 -0.00017 0.00001 0.00001 0.00104 0.00105 0.00088 D14 -3.14124 -0.00001 -0.00002 -0.00220 -0.00222 3.13973 D15 3.14135 0.00001 0.00001 0.00152 0.00154 -3.14030 D16 0.00028 -0.00001 -0.00001 -0.00171 -0.00173 -0.00145 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.001747 0.001800 YES RMS Displacement 0.000769 0.001200 YES Predicted change in Energy=-9.223066D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4096 -DE/DX = -0.0003 ! ! R2 R(1,6) 1.4096 -DE/DX = -0.0003 ! ! R3 R(2,3) 1.3489 -DE/DX = -0.0002 ! ! R4 R(2,4) 1.4973 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.0908 -DE/DX = -0.0002 ! ! R6 R(3,6) 1.4973 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.0908 -DE/DX = -0.0002 ! ! R8 R(4,5) 1.2166 -DE/DX = -0.0003 ! ! R9 R(6,7) 1.2166 -DE/DX = -0.0003 ! ! A1 A(4,1,6) 107.5139 -DE/DX = 0.0 ! ! A2 A(3,2,4) 107.9885 -DE/DX = 0.0 ! ! A3 A(3,2,8) 130.2871 -DE/DX = 0.0001 ! ! A4 A(4,2,8) 121.7244 -DE/DX = -0.0001 ! ! A5 A(2,3,6) 107.9885 -DE/DX = 0.0 ! ! A6 A(2,3,9) 130.2871 -DE/DX = 0.0001 ! ! A7 A(6,3,9) 121.7244 -DE/DX = -0.0001 ! ! A8 A(1,4,2) 108.2546 -DE/DX = 0.0 ! ! A9 A(1,4,5) 116.9831 -DE/DX = 0.0001 ! ! A10 A(2,4,5) 134.7623 -DE/DX = -0.0002 ! ! A11 A(1,6,3) 108.2546 -DE/DX = 0.0 ! ! A12 A(1,6,7) 116.9831 -DE/DX = 0.0001 ! ! A13 A(3,6,7) 134.7623 -DE/DX = -0.0002 ! ! D1 D(6,1,4,2) -0.0154 -DE/DX = 0.0 ! ! D2 D(6,1,4,5) 180.0083 -DE/DX = 0.0 ! ! D3 D(4,1,6,3) 0.0154 -DE/DX = 0.0 ! ! D4 D(4,1,6,7) -180.0083 -DE/DX = 0.0 ! ! D5 D(4,2,3,6) 0.0 -DE/DX = 0.0 ! ! D6 D(4,2,3,9) 180.0045 -DE/DX = 0.0 ! ! D7 D(8,2,3,6) -180.0045 -DE/DX = 0.0 ! ! D8 D(8,2,3,9) 0.0 -DE/DX = 0.0 ! ! D9 D(3,2,4,1) 0.0096 -DE/DX = 0.0 ! ! D10 D(3,2,4,5) -180.0201 -DE/DX = 0.0 ! ! D11 D(8,2,4,1) 180.0136 -DE/DX = 0.0 ! ! D12 D(8,2,4,5) -0.0161 -DE/DX = 0.0 ! ! D13 D(2,3,6,1) -0.0096 -DE/DX = 0.0 ! ! D14 D(2,3,6,7) 180.0201 -DE/DX = 0.0 ! ! D15 D(9,3,6,1) -180.0136 -DE/DX = 0.0 ! ! D16 D(9,3,6,7) 0.0161 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.727185 0.299841 -0.000002 2 6 0 -0.004540 2.539444 0.000055 3 6 0 -1.113166 1.771015 0.000055 4 6 0 1.186797 1.632405 0.000160 5 8 0 2.391734 1.800748 -0.000103 6 6 0 -0.681920 0.337128 0.000160 7 8 0 -1.262430 -0.732088 -0.000103 8 1 0 0.101147 3.625160 -0.000072 9 1 0 -2.166914 2.053083 -0.000072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.356108 0.000000 3 C 2.356108 1.348901 0.000000 4 C 1.409599 1.497333 2.304136 0.000000 5 O 2.241304 2.507549 3.505026 1.216640 0.000000 6 C 1.409599 2.304136 1.497333 2.273730 3.404341 7 O 2.241304 3.505026 2.507549 3.404341 4.446141 8 H 3.383736 1.090847 2.216395 2.269297 2.928356 9 H 3.383736 2.216395 1.090847 3.379992 4.565626 6 7 8 9 6 C 0.000000 7 O 1.216640 0.000000 8 H 3.379992 4.565626 0.000000 9 H 2.269297 2.928356 2.759624 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 8 0 0.000442 0.956696 0.000000 2 6 0 -0.000585 -1.300816 0.674450 3 6 0 -0.000585 -1.300816 -0.674450 4 6 0 0.000204 0.123325 1.136865 5 8 0 0.000204 0.671386 2.223070 6 6 0 0.000204 0.123325 -1.136865 7 8 0 0.000204 0.671386 -2.223070 8 1 0 -0.001112 -2.132929 1.379812 9 1 0 -0.001112 -2.132929 -1.379812 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3953029 2.4789408 1.7864708 ********************************************************************** 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 -- -1.56115 -1.46426 -1.39446 -1.28134 -0.99104 Alpha occ. eigenvalues -- -0.85075 -0.84156 -0.69435 -0.65586 -0.65394 Alpha occ. eigenvalues -- -0.61324 -0.57411 -0.56932 -0.56424 -0.47699 Alpha occ. eigenvalues -- -0.45212 -0.44336 -0.44183 Alpha virt. eigenvalues -- -0.05956 0.03456 0.03502 0.04418 0.06277 Alpha virt. eigenvalues -- 0.08133 0.11906 0.12544 0.13322 0.17660 Alpha virt. eigenvalues -- 0.20775 0.21031 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.252524 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153044 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153044 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.687666 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.223874 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.687666 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 O 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 O 6.223874 0.000000 0.000000 8 H 0.000000 0.809153 0.000000 9 H 0.000000 0.000000 0.809153 Mulliken atomic charges: 1 1 O -0.252524 2 C -0.153044 3 C -0.153044 4 C 0.312334 5 O -0.223874 6 C 0.312334 7 O -0.223874 8 H 0.190847 9 H 0.190847 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.252524 2 C 0.037803 3 C 0.037803 4 C 0.312334 5 O -0.223874 6 C 0.312334 7 O -0.223874 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0014 Y= -4.5857 Z= 0.0000 Tot= 4.5857 N-N= 1.770100071305D+02 E-N=-3.014590866062D+02 KE=-2.375671179236D+01 1|1|UNPC-CHWS-276|FOpt|RAM1|ZDO|C4H2O3|LKB110|05-Feb-2013|0||# opt am1 geom=connectivity||maleic_anhydride_opt_SE_AM1||0,1|O,0.7271853035,0. 2998409451,-0.0000024932|C,-0.0045404101,2.5394442135,0.0000549458|C,- 1.113165618,1.7710152399,0.0000549458|C,1.1867969494,1.6324048728,0.00 01600548|O,2.3917340449,1.8007479735,-0.0001030778|C,-0.6819204997,0.3 371279648,0.0001600548|O,-1.2624297301,-0.7320875594,-0.0001030778|H,0 .1011469141,3.6251596362,-0.0000721389|H,-2.1669139309,2.0530831086,-0 .0000721389||Version=EM64W-G09RevC.01|State=1-A'|HF=-0.1218231|RMSD=2. 291e-009|RMSF=1.853e-004|Dipole=-1.0277758,1.4827891,0.0003047|PG=CS [ SG(O1),X(C4H2O2)]||@ MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 18:21:55 2013.