Entering Link 1 = C:\G09W\l1.exe PID= 708. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 15-Dec-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\Diels-Alder\ selectivity\lkr_malan_opt_CORR.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 optimisation ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.90737 1.3519 0.0756 C -0.17915 2.17382 0.08032 H 1.92482 1.66905 0.171 H -0.15023 3.23877 0.18001 C 0.43934 -0.10518 -0.11602 C -1.45499 1.32781 -0.10779 O -2.60329 1.77507 -0.36262 O 1.1807 -1.08741 -0.37906 O -1.08448 -0.15196 0.05806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3624 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,5) 1.5424 estimate D2E/DX2 ! ! R4 R(2,4) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 1.5424 estimate D2E/DX2 ! ! R6 R(5,8) 1.2584 estimate D2E/DX2 ! ! R7 R(5,9) 1.5344 estimate D2E/DX2 ! ! R8 R(6,7) 1.2584 estimate D2E/DX2 ! ! R9 R(6,9) 1.5344 estimate D2E/DX2 ! ! A1 A(2,1,3) 125.3956 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.1695 estimate D2E/DX2 ! ! A3 A(3,1,5) 125.4255 estimate D2E/DX2 ! ! A4 A(1,2,4) 125.3956 estimate D2E/DX2 ! ! A5 A(1,2,6) 109.1695 estimate D2E/DX2 ! ! A6 A(4,2,6) 125.4255 estimate D2E/DX2 ! ! A7 A(1,5,8) 125.7729 estimate D2E/DX2 ! ! A8 A(1,5,9) 108.4243 estimate D2E/DX2 ! ! A9 A(8,5,9) 125.8013 estimate D2E/DX2 ! ! A10 A(2,6,7) 125.7729 estimate D2E/DX2 ! ! A11 A(2,6,9) 108.4243 estimate D2E/DX2 ! ! A12 A(7,6,9) 125.8013 estimate D2E/DX2 ! ! A13 A(5,9,6) 101.4276 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 178.9328 estimate D2E/DX2 ! ! D3 D(5,1,2,4) -178.9328 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,8) 167.9626 estimate D2E/DX2 ! ! D6 D(2,1,5,9) -11.6189 estimate D2E/DX2 ! ! D7 D(3,1,5,8) -10.9698 estimate D2E/DX2 ! ! D8 D(3,1,5,9) 169.4487 estimate D2E/DX2 ! ! D9 D(1,2,6,7) -167.9626 estimate D2E/DX2 ! ! D10 D(1,2,6,9) 11.6189 estimate D2E/DX2 ! ! D11 D(4,2,6,7) 10.9698 estimate D2E/DX2 ! ! D12 D(4,2,6,9) -169.4487 estimate D2E/DX2 ! ! D13 D(1,5,9,6) 17.4837 estimate D2E/DX2 ! ! D14 D(8,5,9,6) -162.0977 estimate D2E/DX2 ! ! D15 D(2,6,9,5) -17.4837 estimate D2E/DX2 ! ! D16 D(7,6,9,5) 162.0977 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 0.907368 1.351901 0.075596 2 6 0 -0.179148 2.173818 0.080316 3 1 0 1.924821 1.669055 0.170998 4 1 0 -0.150232 3.238771 0.180012 5 6 0 0.439337 -0.105185 -0.116023 6 6 0 -1.454986 1.327814 -0.107794 7 8 0 -2.603287 1.775070 -0.362623 8 8 0 1.180702 -1.087406 -0.379061 9 8 0 -1.084479 -0.151957 0.058064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362383 0.000000 3 H 1.070000 2.165571 0.000000 4 H 2.165571 1.070000 2.601911 0.000000 5 C 1.542359 2.369584 2.331731 3.408411 0.000000 6 C 2.369584 1.542359 3.408411 2.331731 2.375292 7 O 3.563117 2.496326 4.560675 2.907637 3.585209 8 O 2.496326 3.563117 2.907637 4.560675 1.258400 9 O 2.495867 2.495867 3.519194 3.519194 1.534441 6 7 8 9 6 C 0.000000 7 O 1.258400 0.000000 8 O 3.585209 4.744746 0.000000 9 O 1.534441 2.489415 2.489415 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 0.623327 1.117812 0.681191 2 6 0 0.623327 1.117812 -0.681191 3 1 0 1.075063 1.863954 1.300955 4 1 0 1.075063 1.863954 -1.300955 5 6 0 -0.107836 -0.142256 1.187646 6 6 0 -0.107836 -0.142256 -1.187646 7 8 0 -0.107836 -0.566512 -2.372373 8 8 0 -0.107836 -0.566512 2.372373 9 8 0 -0.826330 -0.796299 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2448030 2.1860196 1.6481803 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 262144 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 172.6203276784 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=878908. Fock symm off for IB=2 I1= 1 I= 17 J= 13 Cut=1.00D-07 Err=8.15D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.684132198450E-01 A.U. after 15 cycles Convg = 0.5166D-08 -V/T = 0.9971 ********************************************************************** 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 -- -1.47649 -1.42596 -1.35896 -1.25925 -0.96962 Alpha occ. eigenvalues -- -0.84982 -0.80251 -0.68472 -0.64566 -0.62319 Alpha occ. eigenvalues -- -0.59872 -0.57062 -0.56921 -0.54704 -0.47697 Alpha occ. eigenvalues -- -0.44482 -0.44408 -0.43663 Alpha virt. eigenvalues -- -0.05859 0.00892 0.01891 0.02609 0.04624 Alpha virt. eigenvalues -- 0.07901 0.11914 0.12510 0.13849 0.14398 Alpha virt. eigenvalues -- 0.19683 0.19903 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149869 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149869 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.812445 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.812445 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.687624 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.687624 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 6.229769 0.000000 0.000000 8 O 0.000000 6.229769 0.000000 9 O 0.000000 0.000000 6.240586 Mulliken atomic charges: 1 1 C -0.149869 2 C -0.149869 3 H 0.187555 4 H 0.187555 5 C 0.312376 6 C 0.312376 7 O -0.229769 8 O -0.229769 9 O -0.240586 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037686 2 C 0.037686 5 C 0.312376 6 C 0.312376 7 O -0.229769 8 O -0.229769 9 O -0.240586 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9530 Y= 3.6847 Z= 0.0000 Tot= 4.1702 N-N= 1.726203276784D+02 E-N=-2.936720867653D+02 KE=-2.333685849345D+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 6 -0.060157419 -0.021019035 -0.007227967 2 6 -0.003900102 -0.063576029 -0.007472356 3 1 0.016085226 -0.004890568 0.000733634 4 1 -0.009077953 0.014144631 0.000842946 5 6 0.005441140 -0.017842499 0.001203829 6 6 -0.018642862 0.000376335 0.001308453 7 8 0.081589491 -0.054982725 0.020694180 8 8 -0.074990085 0.063465086 0.021374382 9 8 0.063652563 0.084324804 -0.031457100 ------------------------------------------------------------------- Cartesian Forces: Max 0.084324804 RMS 0.039374450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.098183492 RMS 0.034568037 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 --- 0.00230 0.00230 0.00501 0.01175 0.01190 Eigenvalues --- 0.01749 0.15994 0.15997 0.22452 0.24470 Eigenvalues --- 0.24999 0.24999 0.27421 0.28059 0.28578 Eigenvalues --- 0.28635 0.37230 0.37230 0.50446 0.80209 Eigenvalues --- 0.80209 RFO step: Lambda=-9.11742051D-02 EMin= 2.30129774D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.655 Iteration 1 RMS(Cart)= 0.06451706 RMS(Int)= 0.00154096 Iteration 2 RMS(Cart)= 0.00169422 RMS(Int)= 0.00030861 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00030861 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030861 ClnCor: largest displacement from symmetrization is 6.66D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57453 -0.02971 0.00000 -0.03140 -0.03180 2.54273 R2 2.02201 0.01391 0.00000 0.01967 0.01967 2.04168 R3 2.91464 -0.04841 0.00000 -0.08467 -0.08479 2.82984 R4 2.02201 0.01391 0.00000 0.01967 0.01967 2.04168 R5 2.91464 -0.04841 0.00000 -0.08467 -0.08479 2.82984 R6 2.37803 -0.09818 0.00000 -0.07205 -0.07205 2.30598 R7 2.89967 -0.09106 0.00000 -0.15680 -0.15649 2.74318 R8 2.37803 -0.09818 0.00000 -0.07205 -0.07205 2.30598 R9 2.89967 -0.09106 0.00000 -0.15680 -0.15649 2.74318 A1 2.18857 0.01428 0.00000 0.03391 0.03424 2.22281 A2 1.90537 -0.00935 0.00000 -0.01763 -0.01833 1.88704 A3 2.18909 -0.00490 0.00000 -0.01613 -0.01580 2.17329 A4 2.18857 0.01428 0.00000 0.03391 0.03424 2.22281 A5 1.90537 -0.00935 0.00000 -0.01763 -0.01833 1.88704 A6 2.18909 -0.00490 0.00000 -0.01613 -0.01580 2.17329 A7 2.19515 0.02444 0.00000 0.04624 0.04620 2.24135 A8 1.89236 0.00252 0.00000 0.00619 0.00622 1.89858 A9 2.19565 -0.02697 0.00000 -0.05250 -0.05254 2.14311 A10 2.19515 0.02444 0.00000 0.04624 0.04620 2.24135 A11 1.89236 0.00252 0.00000 0.00619 0.00622 1.89858 A12 2.19565 -0.02697 0.00000 -0.05250 -0.05254 2.14311 A13 1.77025 0.01525 0.00000 0.03194 0.03284 1.80309 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12297 0.00187 0.00000 0.00787 0.00784 3.13080 D3 -3.12297 -0.00187 0.00000 -0.00787 -0.00784 -3.13080 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.93150 0.00190 0.00000 0.00684 0.00644 2.93794 D6 -0.20279 0.00392 0.00000 0.01776 0.01751 -0.18528 D7 -0.19146 -0.00023 0.00000 -0.00170 -0.00178 -0.19324 D8 2.95744 0.00179 0.00000 0.00923 0.00928 2.96672 D9 -2.93150 -0.00190 0.00000 -0.00684 -0.00644 -2.93794 D10 0.20279 -0.00392 0.00000 -0.01776 -0.01751 0.18528 D11 0.19146 0.00023 0.00000 0.00170 0.00178 0.19324 D12 -2.95744 -0.00179 0.00000 -0.00923 -0.00928 -2.96672 D13 0.30515 -0.00205 0.00000 -0.01913 -0.01904 0.28610 D14 -2.82914 -0.00030 0.00000 -0.00872 -0.00923 -2.83837 D15 -0.30515 0.00205 0.00000 0.01913 0.01904 -0.28610 D16 2.82914 0.00030 0.00000 0.00872 0.00923 2.83837 Item Value Threshold Converged? Maximum Force 0.098183 0.000450 NO RMS Force 0.034568 0.000300 NO Maximum Displacement 0.208340 0.001800 NO RMS Displacement 0.065091 0.001200 NO Predicted change in Energy=-4.436219D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.895591 1.350294 0.072764 2 6 0 -0.177507 2.162060 0.077425 3 1 0 1.933108 1.634578 0.172908 4 1 0 -0.185652 3.237357 0.182112 5 6 0 0.415141 -0.055704 -0.113817 6 6 0 -1.400778 1.317985 -0.105929 7 8 0 -2.540985 1.678037 -0.349565 8 8 0 1.070453 -1.053910 -0.365253 9 8 0 -1.029276 -0.078815 0.028840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345557 0.000000 3 H 1.080411 2.177624 0.000000 4 H 2.177624 1.080411 2.656713 0.000000 5 C 1.497489 2.303537 2.289866 3.360473 0.000000 6 C 2.303537 1.497489 3.360473 2.289866 2.276983 7 O 3.477906 2.450027 4.504706 2.874327 3.435130 8 O 2.450027 3.477906 2.874327 4.504706 1.220274 9 O 2.397789 2.397789 3.425228 3.425228 1.451629 6 7 8 9 6 C 0.000000 7 O 1.220274 0.000000 8 O 3.435130 4.528385 0.000000 9 O 1.451629 2.348400 2.348400 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 0.499918 1.163431 0.672778 2 6 0 0.499918 1.163431 -0.672778 3 1 0 0.860879 1.942669 1.328357 4 1 0 0.860879 1.942669 -1.328357 5 6 0 -0.084321 -0.134356 1.138491 6 6 0 -0.084321 -0.134356 -1.138491 7 8 0 -0.084321 -0.605382 -2.264192 8 8 0 -0.084321 -0.605382 2.264192 9 8 0 -0.669974 -0.818516 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4912907 2.3873059 1.7719409 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 262144 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 176.0617385493 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=878908. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=1.78D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.109651327753 A.U. after 13 cycles Convg = 0.8882D-08 -V/T = 0.9954 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 -0.011640094 -0.000180543 -0.001666037 2 6 0.002983741 -0.011243040 -0.001729565 3 1 0.008810673 -0.003515515 0.000199779 4 1 -0.005778698 0.007520912 0.000263157 5 6 -0.006833680 -0.002207690 0.007458257 6 6 -0.000224077 -0.007207658 0.007429544 7 8 0.006812456 -0.020222794 0.004135947 8 8 -0.021290206 0.001036037 0.004258029 9 8 0.027159884 0.036020291 -0.020349111 ------------------------------------------------------------------- Cartesian Forces: Max 0.036020291 RMS 0.012270428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.036596207 RMS 0.011955476 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= -4.12D-02 DEPred=-4.44D-02 R= 9.30D-01 SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0935D-01 Trust test= 9.30D-01 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00231 0.00465 0.01165 0.01222 Eigenvalues --- 0.01790 0.15863 0.15998 0.21532 0.22504 Eigenvalues --- 0.24587 0.24995 0.26976 0.27385 0.28661 Eigenvalues --- 0.35339 0.37131 0.37230 0.52628 0.80209 Eigenvalues --- 0.98638 RFO step: Lambda=-1.30142431D-02 EMin= 2.30567616D-03 Quartic linear search produced a step of 0.36973. Iteration 1 RMS(Cart)= 0.07922494 RMS(Int)= 0.00864179 Iteration 2 RMS(Cart)= 0.01038899 RMS(Int)= 0.00414237 Iteration 3 RMS(Cart)= 0.00005736 RMS(Int)= 0.00414203 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00414203 ClnCor: largest displacement from symmetrization is 4.12D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54273 0.00601 -0.01176 0.03347 0.02216 2.56489 R2 2.04168 0.00755 0.00727 0.01446 0.02174 2.06342 R3 2.82984 -0.00269 -0.03135 0.04702 0.01580 2.84565 R4 2.04168 0.00755 0.00727 0.01446 0.02174 2.06342 R5 2.82984 -0.00269 -0.03135 0.04702 0.01580 2.84565 R6 2.30598 -0.01316 -0.02664 0.01282 -0.01381 2.29217 R7 2.74318 -0.03660 -0.05786 -0.05806 -0.11628 2.62690 R8 2.30598 -0.01316 -0.02664 0.01282 -0.01381 2.29217 R9 2.74318 -0.03660 -0.05786 -0.05806 -0.11628 2.62690 A1 2.22281 0.00881 0.01266 0.02388 0.03870 2.26151 A2 1.88704 -0.00585 -0.00678 -0.00176 -0.01340 1.87364 A3 2.17329 -0.00294 -0.00584 -0.02174 -0.02556 2.14773 A4 2.22281 0.00881 0.01266 0.02388 0.03870 2.26151 A5 1.88704 -0.00585 -0.00678 -0.00176 -0.01340 1.87364 A6 2.17329 -0.00294 -0.00584 -0.02174 -0.02556 2.14773 A7 2.24135 0.02092 0.01708 0.06740 0.08532 2.32666 A8 1.89858 -0.00215 0.00230 -0.00404 -0.00791 1.89067 A9 2.14311 -0.01880 -0.01942 -0.06475 -0.08194 2.06117 A10 2.24135 0.02092 0.01708 0.06740 0.08532 2.32666 A11 1.89858 -0.00215 0.00230 -0.00404 -0.00791 1.89067 A12 2.14311 -0.01880 -0.01942 -0.06475 -0.08194 2.06117 A13 1.80309 0.01778 0.01214 0.08480 0.08953 1.89262 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13080 0.00209 0.00290 0.03796 0.03751 -3.11488 D3 -3.13080 -0.00209 -0.00290 -0.03796 -0.03751 3.11488 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.93794 0.00195 0.00238 0.05102 0.04651 2.98445 D6 -0.18528 0.00453 0.00647 0.13785 0.13748 -0.04780 D7 -0.19324 -0.00016 -0.00066 0.01405 0.01153 -0.18171 D8 2.96672 0.00242 0.00343 0.10089 0.10250 3.06922 D9 -2.93794 -0.00195 -0.00238 -0.05102 -0.04651 -2.98445 D10 0.18528 -0.00453 -0.00647 -0.13785 -0.13748 0.04780 D11 0.19324 0.00016 0.00066 -0.01405 -0.01153 0.18171 D12 -2.96672 -0.00242 -0.00343 -0.10089 -0.10250 -3.06922 D13 0.28610 -0.00323 -0.00704 -0.20042 -0.20801 0.07809 D14 -2.83837 -0.00132 -0.00341 -0.12112 -0.13500 -2.97337 D15 -0.28610 0.00323 0.00704 0.20042 0.20801 -0.07809 D16 2.83837 0.00132 0.00341 0.12112 0.13500 2.97337 Item Value Threshold Converged? Maximum Force 0.036596 0.000450 NO RMS Force 0.011955 0.000300 NO Maximum Displacement 0.286413 0.001800 NO RMS Displacement 0.083590 0.001200 NO Predicted change in Energy=-1.480401D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.918723 1.371209 0.063362 2 6 0 -0.163726 2.190050 0.068064 3 1 0 1.976712 1.616069 0.177287 4 1 0 -0.215300 3.274262 0.186810 5 6 0 0.414730 -0.038505 -0.098768 6 6 0 -1.384033 1.322205 -0.090953 7 8 0 -2.556992 1.563298 -0.284148 8 8 0 0.964760 -1.100803 -0.299447 9 8 0 -0.974778 -0.005902 -0.122724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357283 0.000000 3 H 1.091914 2.218751 0.000000 4 H 2.218751 1.091914 2.748565 0.000000 5 C 1.505852 2.308441 2.292076 3.384216 0.000000 6 C 2.308441 1.505852 3.384216 2.292076 2.255469 7 O 3.498322 2.498918 4.557431 2.938149 3.381016 8 O 2.498918 3.498322 2.938149 4.557431 1.212964 9 O 2.348704 2.348704 3.381138 3.381138 1.390097 6 7 8 9 6 C 0.000000 7 O 1.212964 0.000000 8 O 3.381016 4.415926 0.000000 9 O 1.390097 2.234244 2.234244 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 0.293768 1.268652 0.678642 2 6 0 0.293768 1.268652 -0.678642 3 1 0 0.482642 2.088827 1.374282 4 1 0 0.482642 2.088827 -1.374282 5 6 0 -0.066087 -0.122897 1.127735 6 6 0 -0.066087 -0.122897 -1.127735 7 8 0 -0.066087 -0.674611 -2.207963 8 8 0 -0.066087 -0.674611 2.207963 9 8 0 -0.330009 -0.891616 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3647822 2.5037697 1.8034533 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 262144 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 177.3199134441 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=878908. Fock symm off for IB=2 I1= 1 I= 17 J= 6 Cut=1.00D-07 Err=1.65D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.119552597264 A.U. after 14 cycles Convg = 0.2773D-08 -V/T = 0.9950 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 -0.010621049 0.005297189 0.004047430 2 6 0.008009126 -0.008795987 0.003966498 3 1 -0.001371308 -0.002065004 -0.001714102 4 1 -0.001623495 -0.001874232 -0.001713006 5 6 0.019397320 0.014274297 -0.004926440 6 6 0.008431445 0.022569657 -0.004878803 7 8 -0.010491874 -0.000064486 0.002820050 8 8 0.002807836 -0.010125322 0.002762275 9 8 -0.014538001 -0.019216113 -0.000363902 ------------------------------------------------------------------- Cartesian Forces: Max 0.022569657 RMS 0.009345316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016659931 RMS 0.005243359 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 2 3 DE= -9.90D-03 DEPred=-1.48D-02 R= 6.69D-01 SS= 1.41D+00 RLast= 5.09D-01 DXNew= 8.4853D-01 1.5278D+00 Trust test= 6.69D-01 RLast= 5.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00258 0.00398 0.01149 0.01280 Eigenvalues --- 0.01848 0.15379 0.15989 0.20743 0.22694 Eigenvalues --- 0.24801 0.24842 0.27517 0.28869 0.31727 Eigenvalues --- 0.36993 0.37230 0.41344 0.53071 0.80209 Eigenvalues --- 1.02705 RFO step: Lambda=-5.87561842D-03 EMin= 2.36423744D-03 Quartic linear search produced a step of -0.13189. Iteration 1 RMS(Cart)= 0.06583433 RMS(Int)= 0.03617533 Iteration 2 RMS(Cart)= 0.02802374 RMS(Int)= 0.00494932 Iteration 3 RMS(Cart)= 0.00112875 RMS(Int)= 0.00480223 Iteration 4 RMS(Cart)= 0.00000128 RMS(Int)= 0.00480223 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00480223 ClnCor: largest displacement from symmetrization is 8.91D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56489 -0.00816 -0.00292 -0.01143 -0.01524 2.54965 R2 2.06342 -0.00197 -0.00287 0.00156 -0.00131 2.06211 R3 2.84565 -0.00317 -0.00208 -0.01407 -0.01643 2.82922 R4 2.06342 -0.00197 -0.00287 0.00156 -0.00131 2.06211 R5 2.84565 -0.00317 -0.00208 -0.01407 -0.01643 2.82922 R6 2.29217 0.00968 0.00182 0.00303 0.00485 2.29702 R7 2.62690 0.01666 0.01534 0.01066 0.02672 2.65362 R8 2.29217 0.00968 0.00182 0.00303 0.00485 2.29702 R9 2.62690 0.01666 0.01534 0.01066 0.02672 2.65362 A1 2.26151 -0.00057 -0.00510 0.01603 0.00940 2.27091 A2 1.87364 0.00484 0.00177 0.00576 0.01048 1.88412 A3 2.14773 -0.00427 0.00337 -0.02215 -0.02022 2.12751 A4 2.26151 -0.00057 -0.00510 0.01603 0.00940 2.27091 A5 1.87364 0.00484 0.00177 0.00576 0.01048 1.88412 A6 2.14773 -0.00427 0.00337 -0.02215 -0.02022 2.12751 A7 2.32666 0.00321 -0.01125 0.04154 0.01737 2.34403 A8 1.89067 -0.00139 0.00104 -0.00096 -0.00534 1.88533 A9 2.06117 -0.00152 0.01081 -0.01739 -0.01848 2.04269 A10 2.32666 0.00321 -0.01125 0.04154 0.01737 2.34403 A11 1.89067 -0.00139 0.00104 -0.00096 -0.00534 1.88533 A12 2.06117 -0.00152 0.01081 -0.01739 -0.01848 2.04269 A13 1.89262 -0.00701 -0.01181 -0.00378 -0.00764 1.88498 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.11488 -0.00016 -0.00495 0.01558 0.01223 -3.10264 D3 3.11488 0.00016 0.00495 -0.01558 -0.01223 3.10264 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.98445 0.00266 -0.00613 0.30738 0.30357 -2.99516 D6 -0.04780 -0.00079 -0.01813 0.03923 0.02355 -0.02426 D7 -0.18171 0.00286 -0.00152 0.29373 0.29306 0.11135 D8 3.06922 -0.00059 -0.01352 0.02558 0.01304 3.08225 D9 -2.98445 -0.00266 0.00613 -0.30738 -0.30357 2.99516 D10 0.04780 0.00079 0.01813 -0.03923 -0.02355 0.02426 D11 0.18171 -0.00286 0.00152 -0.29373 -0.29306 -0.11135 D12 -3.06922 0.00059 0.01352 -0.02558 -0.01304 -3.08225 D13 0.07809 0.00080 0.02744 -0.06451 -0.03883 0.03926 D14 -2.97337 -0.00239 0.01781 -0.28966 -0.26586 3.04395 D15 -0.07809 -0.00080 -0.02744 0.06451 0.03883 -0.03926 D16 2.97337 0.00239 -0.01781 0.28966 0.26586 -3.04395 Item Value Threshold Converged? Maximum Force 0.016660 0.000450 NO RMS Force 0.005243 0.000300 NO Maximum Displacement 0.295872 0.001800 NO RMS Displacement 0.091644 0.001200 NO Predicted change in Energy=-4.540924D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.916202 1.374690 0.041111 2 6 0 -0.159813 2.188664 0.045785 3 1 0 1.971368 1.603238 0.199725 4 1 0 -0.226070 3.265534 0.209271 5 6 0 0.434685 -0.025456 -0.180722 6 6 0 -1.377358 1.345301 -0.172851 7 8 0 -2.573990 1.553968 -0.127579 8 8 0 0.961271 -1.120353 -0.142937 9 8 0 -0.966200 0.006297 -0.272319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349217 0.000000 3 H 1.091223 2.215481 0.000000 4 H 2.215481 1.091223 2.755368 0.000000 5 C 1.497157 2.303707 2.271294 3.379247 0.000000 6 C 2.303707 1.497157 3.379247 2.271294 2.272123 7 O 3.498862 2.502227 4.557393 2.925005 3.398460 8 O 2.502227 3.498862 2.925005 4.557393 1.215532 9 O 2.348228 2.348228 3.376737 3.376737 1.404236 6 7 8 9 6 C 0.000000 7 O 1.215532 0.000000 8 O 3.398460 4.432865 0.000000 9 O 1.404236 2.236342 2.236342 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 -0.249814 1.274243 0.674608 2 6 0 -0.249814 1.274243 -0.674608 3 1 0 -0.471462 2.078807 1.377684 4 1 0 -0.471462 2.078807 -1.377684 5 6 0 0.074711 -0.112561 1.136061 6 6 0 0.074711 -0.112561 -1.136061 7 8 0 0.074711 -0.669620 -2.216433 8 8 0 0.074711 -0.669620 2.216433 9 8 0 0.231097 -0.922984 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4065896 2.4885121 1.7949833 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 262144 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 177.1848393373 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=878908. Fock symm off for IB=2 I1= 1 I= 17 J= 6 Cut=1.00D-07 Err=4.94D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.120045781756 A.U. after 14 cycles Convg = 0.9606D-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 0.001298276 0.002250927 -0.002881948 2 6 0.001796873 0.001873753 -0.002884113 3 1 -0.000326983 -0.000343259 -0.000925523 4 1 -0.000246466 -0.000404168 -0.000925873 5 6 0.001853917 0.001838825 0.013971612 6 6 0.001342291 0.002225855 0.013973835 7 8 -0.003327245 0.001249731 -0.005728718 8 8 0.002076094 -0.002837734 -0.005752190 9 8 -0.004466757 -0.005853929 -0.008847082 ------------------------------------------------------------------- Cartesian Forces: Max 0.013973835 RMS 0.004943081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005048136 RMS 0.002458415 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 3 4 DE= -4.93D-04 DEPred=-4.54D-03 R= 1.09D-01 Trust test= 1.09D-01 RLast= 7.12D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00297 0.01169 0.01261 0.01875 Eigenvalues --- 0.02476 0.13763 0.15978 0.19505 0.22010 Eigenvalues --- 0.22697 0.24624 0.25096 0.27536 0.28877 Eigenvalues --- 0.35908 0.37128 0.37230 0.51887 0.80209 Eigenvalues --- 0.97155 RFO step: Lambda=-4.65579886D-03 EMin= 2.25723338D-03 Quartic linear search produced a step of -0.45768. Iteration 1 RMS(Cart)= 0.05643956 RMS(Int)= 0.01276082 Iteration 2 RMS(Cart)= 0.00946934 RMS(Int)= 0.00375998 Iteration 3 RMS(Cart)= 0.00017216 RMS(Int)= 0.00375634 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00375634 ClnCor: largest displacement from symmetrization is 2.68D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54965 0.00013 0.00698 -0.03560 -0.02765 2.52200 R2 2.06211 -0.00052 0.00060 -0.01058 -0.00998 2.05213 R3 2.82922 0.00157 0.00752 -0.03431 -0.02648 2.80274 R4 2.06211 -0.00052 0.00060 -0.01058 -0.00998 2.05213 R5 2.82922 0.00157 0.00752 -0.03431 -0.02648 2.80274 R6 2.29702 0.00328 -0.00222 0.01408 0.01186 2.30888 R7 2.65362 0.00505 -0.01223 0.09428 0.08128 2.73490 R8 2.29702 0.00328 -0.00222 0.01408 0.01186 2.30888 R9 2.65362 0.00505 -0.01223 0.09428 0.08128 2.73490 A1 2.27091 0.00013 -0.00430 0.00421 0.00104 2.27195 A2 1.88412 0.00055 -0.00480 0.02450 0.01687 1.90099 A3 2.12751 -0.00064 0.00925 -0.02768 -0.01727 2.11024 A4 2.27091 0.00013 -0.00430 0.00421 0.00104 2.27195 A5 1.88412 0.00055 -0.00480 0.02450 0.01687 1.90099 A6 2.12751 -0.00064 0.00925 -0.02768 -0.01727 2.11024 A7 2.34403 0.00072 -0.00795 0.01172 -0.00136 2.34267 A8 1.88533 0.00085 0.00245 0.00637 -0.00279 1.88254 A9 2.04269 -0.00065 0.00846 0.00530 0.00808 2.05077 A10 2.34403 0.00072 -0.00795 0.01172 -0.00136 2.34267 A11 1.88533 0.00085 0.00245 0.00637 -0.00279 1.88254 A12 2.04269 -0.00065 0.00846 0.00530 0.00808 2.05077 A13 1.88498 -0.00263 0.00350 -0.04964 -0.05242 1.83256 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.10264 -0.00132 -0.00560 -0.03023 -0.03402 -3.13667 D3 3.10264 0.00132 0.00560 0.03023 0.03402 3.13667 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.99516 -0.00467 -0.13894 -0.01687 -0.15332 3.13471 D6 -0.02426 0.00224 -0.01078 0.16135 0.15424 0.12999 D7 0.11135 -0.00346 -0.13413 0.01109 -0.12262 -0.01127 D8 3.08225 0.00345 -0.00597 0.18930 0.18494 -3.01599 D9 2.99516 0.00467 0.13894 0.01687 0.15332 -3.13471 D10 0.02426 -0.00224 0.01078 -0.16135 -0.15424 -0.12999 D11 -0.11135 0.00346 0.13413 -0.01109 0.12262 0.01127 D12 -3.08225 -0.00345 0.00597 -0.18930 -0.18494 3.01599 D13 0.03926 -0.00370 0.01777 -0.26292 -0.24207 -0.20281 D14 3.04395 0.00197 0.12168 -0.11928 0.00529 3.04924 D15 -0.03926 0.00370 -0.01777 0.26292 0.24207 0.20281 D16 -3.04395 -0.00197 -0.12168 0.11928 -0.00529 -3.04924 Item Value Threshold Converged? Maximum Force 0.005048 0.000450 NO RMS Force 0.002458 0.000300 NO Maximum Displacement 0.177940 0.001800 NO RMS Displacement 0.057596 0.001200 NO Predicted change in Energy=-4.301571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.901520 1.367275 0.064443 2 6 0 -0.162825 2.172421 0.069067 3 1 0 1.957588 1.601587 0.159762 4 1 0 -0.224130 3.251992 0.169240 5 6 0 0.443553 -0.034282 -0.095635 6 6 0 -1.387794 1.351078 -0.087679 7 8 0 -2.581517 1.604254 -0.148812 8 8 0 1.011590 -1.113826 -0.164421 9 8 0 -0.977891 -0.008617 -0.366481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334583 0.000000 3 H 1.085940 2.197778 0.000000 4 H 2.197778 1.085940 2.735658 0.000000 5 C 1.483146 2.294420 2.243568 3.363861 0.000000 6 C 2.294420 1.483146 3.363861 2.243568 2.296327 7 O 3.497597 2.494064 4.549582 2.893695 3.440738 8 O 2.494064 3.497597 2.893695 4.549582 1.221806 9 O 2.368747 2.368747 3.389207 3.389207 1.447246 6 7 8 9 6 C 0.000000 7 O 1.221806 0.000000 8 O 3.440738 4.505399 0.000000 9 O 1.447246 2.284808 2.284808 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 -0.030335 1.282160 0.667292 2 6 0 -0.030335 1.282160 -0.667292 3 1 0 -0.034421 2.111918 1.367829 4 1 0 -0.034421 2.111918 -1.367829 5 6 0 -0.030335 -0.120867 1.148163 6 6 0 -0.030335 -0.120867 -1.148163 7 8 0 -0.024305 -0.643145 -2.252699 8 8 0 -0.024305 -0.643145 2.252699 9 8 0 0.148220 -0.983629 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5007648 2.4210077 1.7679130 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 262144 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 176.4582750444 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=878908. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=2.14D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.116216228607 A.U. after 14 cycles Convg = 0.2508D-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 0.014895636 -0.006591123 0.006757975 2 6 -0.010357424 0.012512069 0.006867678 3 1 0.004740214 0.001449886 -0.000068248 4 1 0.000105230 0.004956114 -0.000048113 5 6 -0.020951250 -0.017552473 -0.023072087 6 6 -0.011317900 -0.024839817 -0.023113936 7 8 0.014078582 -0.007421885 0.003948080 8 8 -0.010950088 0.011511563 0.004056808 9 8 0.019757000 0.025975666 0.024671844 ------------------------------------------------------------------- Cartesian Forces: Max 0.025975666 RMS 0.014196244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028088920 RMS 0.009180336 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 5 4 DE= 3.83D-03 DEPred=-4.30D-03 R=-8.90D-01 Trust test=-8.90D-01 RLast= 5.77D-01 DXMaxT set to 4.24D-01 ITU= -1 0 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.68316. Iteration 1 RMS(Cart)= 0.03868875 RMS(Int)= 0.00358411 Iteration 2 RMS(Cart)= 0.00319239 RMS(Int)= 0.00112626 Iteration 3 RMS(Cart)= 0.00001355 RMS(Int)= 0.00112621 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112621 ClnCor: largest displacement from symmetrization is 1.38D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52200 0.01756 0.01889 0.00000 0.01881 2.54081 R2 2.05213 0.00492 0.00682 0.00000 0.00682 2.05895 R3 2.80274 0.00762 0.01809 0.00000 0.01806 2.82080 R4 2.05213 0.00492 0.00682 0.00000 0.00682 2.05895 R5 2.80274 0.00762 0.01809 0.00000 0.01806 2.82080 R6 2.30888 -0.01549 -0.00810 0.00000 -0.00810 2.30078 R7 2.73490 -0.02809 -0.05552 0.00000 -0.05546 2.67944 R8 2.30888 -0.01549 -0.00810 0.00000 -0.00810 2.30078 R9 2.73490 -0.02809 -0.05552 0.00000 -0.05546 2.67944 A1 2.27195 0.00387 -0.00071 0.00000 -0.00084 2.27111 A2 1.90099 -0.00844 -0.01153 0.00000 -0.01113 1.88985 A3 2.11024 0.00458 0.01180 0.00000 0.01165 2.12189 A4 2.27195 0.00387 -0.00071 0.00000 -0.00084 2.27111 A5 1.90099 -0.00844 -0.01153 0.00000 -0.01113 1.88985 A6 2.11024 0.00458 0.01180 0.00000 0.01165 2.12189 A7 2.34267 0.00369 0.00093 0.00000 0.00334 2.34601 A8 1.88254 0.00257 0.00191 0.00000 0.00499 1.88753 A9 2.05077 -0.00544 -0.00552 0.00000 -0.00319 2.04758 A10 2.34267 0.00369 0.00093 0.00000 0.00334 2.34601 A11 1.88254 0.00257 0.00191 0.00000 0.00499 1.88753 A12 2.05077 -0.00544 -0.00552 0.00000 -0.00319 2.04758 A13 1.83256 0.01341 0.03581 0.00000 0.03660 1.86917 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13667 -0.00125 0.02324 0.00000 0.02276 -3.11391 D3 3.13667 0.00125 -0.02324 0.00000 -0.02276 3.11391 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13471 0.00226 0.10474 0.00000 0.10415 -3.04433 D6 0.12999 -0.00499 -0.10537 0.00000 -0.10635 0.02364 D7 -0.01127 0.00338 0.08377 0.00000 0.08370 0.07242 D8 -3.01599 -0.00387 -0.12634 0.00000 -0.12681 3.14039 D9 -3.13471 -0.00226 -0.10474 0.00000 -0.10415 3.04433 D10 -0.12999 0.00499 0.10537 0.00000 0.10635 -0.02364 D11 0.01127 -0.00338 -0.08377 0.00000 -0.08370 -0.07242 D12 3.01599 0.00387 0.12634 0.00000 0.12681 -3.14039 D13 -0.20281 0.00546 0.16537 0.00000 0.16503 -0.03778 D14 3.04924 -0.00109 -0.00362 0.00000 -0.00460 3.04464 D15 0.20281 -0.00546 -0.16537 0.00000 -0.16503 0.03778 D16 -3.04924 0.00109 0.00362 0.00000 0.00460 -3.04464 Item Value Threshold Converged? Maximum Force 0.028089 0.000450 NO RMS Force 0.009180 0.000300 NO Maximum Displacement 0.123876 0.001800 NO RMS Displacement 0.039311 0.001200 NO Predicted change in Energy=-9.116952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.911762 1.372655 0.048651 2 6 0 -0.160522 2.183806 0.053310 3 1 0 1.967510 1.603594 0.187144 4 1 0 -0.224747 3.261972 0.196668 5 6 0 0.438164 -0.028349 -0.153972 6 6 0 -1.380941 1.347750 -0.146070 7 8 0 -2.577796 1.570835 -0.134935 8 8 0 0.978497 -1.119396 -0.150384 9 8 0 -0.971832 -0.000984 -0.300928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344537 0.000000 3 H 1.089549 2.209769 0.000000 4 H 2.209769 1.089549 2.748873 0.000000 5 C 1.492704 2.301091 2.262410 3.374702 0.000000 6 C 2.301091 1.492704 3.374702 2.262410 2.280976 7 O 3.500000 2.500877 4.556821 2.916632 3.413762 8 O 2.500877 3.500000 2.916632 4.556821 1.217520 9 O 2.357333 2.357333 3.384172 3.384172 1.417898 6 7 8 9 6 C 0.000000 7 O 1.217520 0.000000 8 O 3.413762 4.459238 0.000000 9 O 1.417898 2.253284 2.253284 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 -0.178229 1.281793 0.672268 2 6 0 -0.178229 1.281793 -0.672268 3 1 0 -0.330250 2.100918 1.374436 4 1 0 -0.330250 2.100918 -1.374436 5 6 0 0.041734 -0.118405 1.140488 6 6 0 0.041734 -0.118405 -1.140488 7 8 0 0.041734 -0.662600 -2.229619 8 8 0 0.041734 -0.662600 2.229619 9 8 0 0.203839 -0.945111 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4329771 2.4643232 1.7840191 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 262144 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 176.9131110583 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=878908. Fock symm off for IB=2 I1= 1 I= 17 J= 6 Cut=1.00D-07 Err=1.64D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121164255773 A.U. after 13 cycles Convg = 0.5709D-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 0.005218616 -0.000982762 0.000063847 2 6 -0.002365047 0.004754055 0.000096791 3 1 0.001251088 0.000223838 -0.000565126 4 1 -0.000128088 0.001267144 -0.000559135 5 6 -0.007093344 -0.004309962 0.003120171 6 6 -0.002200356 -0.008011363 0.003098915 7 8 0.003008234 -0.001643792 -0.002937989 8 8 -0.002416390 0.002459775 -0.002914424 9 8 0.004725287 0.006243066 0.000596951 ------------------------------------------------------------------- Cartesian Forces: Max 0.008011363 RMS 0.003442425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007111372 RMS 0.002491188 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 5 4 6 ITU= 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.00297 0.01156 0.01283 0.01873 Eigenvalues --- 0.03860 0.14476 0.15989 0.20191 0.22686 Eigenvalues --- 0.24603 0.24929 0.27539 0.28875 0.31258 Eigenvalues --- 0.36965 0.37230 0.40806 0.52526 0.80209 Eigenvalues --- 1.00834 RFO step: Lambda=-2.12055521D-03 EMin= 2.42616631D-03 Quartic linear search produced a step of -0.00113. Iteration 1 RMS(Cart)= 0.06662716 RMS(Int)= 0.00470151 Iteration 2 RMS(Cart)= 0.00581702 RMS(Int)= 0.00072843 Iteration 3 RMS(Cart)= 0.00002603 RMS(Int)= 0.00072812 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00072812 ClnCor: largest displacement from symmetrization is 1.80D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54081 0.00511 0.00001 0.01142 0.01177 2.55258 R2 2.05895 0.00119 0.00000 0.00297 0.00298 2.06193 R3 2.82080 0.00287 0.00001 0.01386 0.01397 2.83477 R4 2.05895 0.00119 0.00000 0.00297 0.00298 2.06193 R5 2.82080 0.00287 0.00001 0.01386 0.01397 2.83477 R6 2.30078 -0.00329 0.00000 -0.00188 -0.00189 2.29889 R7 2.67944 -0.00711 -0.00003 -0.01893 -0.01923 2.66021 R8 2.30078 -0.00329 0.00000 -0.00188 -0.00189 2.29889 R9 2.67944 -0.00711 -0.00003 -0.01893 -0.01923 2.66021 A1 2.27111 0.00146 0.00000 0.00589 0.00513 2.27624 A2 1.88985 -0.00263 -0.00001 -0.00694 -0.00742 1.88243 A3 2.12189 0.00119 0.00001 0.00266 0.00192 2.12381 A4 2.27111 0.00146 0.00000 0.00589 0.00513 2.27624 A5 1.88985 -0.00263 -0.00001 -0.00694 -0.00742 1.88243 A6 2.12189 0.00119 0.00001 0.00266 0.00192 2.12381 A7 2.34601 0.00123 0.00000 0.01018 0.00884 2.35485 A8 1.88753 0.00127 0.00000 0.00500 0.00304 1.89057 A9 2.04758 -0.00236 -0.00001 -0.00898 -0.01030 2.03728 A10 2.34601 0.00123 0.00000 0.01018 0.00884 2.35485 A11 1.88753 0.00127 0.00000 0.00500 0.00304 1.89057 A12 2.04758 -0.00236 -0.00001 -0.00898 -0.01030 2.03728 A13 1.86917 0.00269 0.00002 0.00840 0.00727 1.87643 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.11391 -0.00103 0.00001 -0.06814 -0.06823 3.10104 D3 3.11391 0.00103 -0.00001 0.06814 0.06823 -3.10104 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.04433 -0.00211 0.00006 -0.17244 -0.17252 3.06634 D6 0.02364 0.00031 -0.00005 -0.06293 -0.06279 -0.03915 D7 0.07242 -0.00117 0.00004 -0.11120 -0.11140 -0.03897 D8 3.14039 0.00124 -0.00007 -0.00169 -0.00166 3.13872 D9 3.04433 0.00211 -0.00006 0.17244 0.17252 -3.06634 D10 -0.02364 -0.00031 0.00005 0.06293 0.06279 0.03915 D11 -0.07242 0.00117 -0.00004 0.11120 0.11140 0.03897 D12 -3.14039 -0.00124 0.00007 0.00169 0.00166 -3.13872 D13 -0.03778 -0.00059 0.00009 0.10031 0.10083 0.06305 D14 3.04464 0.00149 0.00000 0.18913 0.18862 -3.04992 D15 0.03778 0.00059 -0.00009 -0.10031 -0.10083 -0.06305 D16 -3.04464 -0.00149 0.00000 -0.18913 -0.18862 3.04992 Item Value Threshold Converged? Maximum Force 0.007111 0.000450 NO RMS Force 0.002491 0.000300 NO Maximum Displacement 0.235478 0.001800 NO RMS Displacement 0.066869 0.001200 NO Predicted change in Energy=-1.264660D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.916760 1.373900 0.083732 2 6 0 -0.160490 2.188808 0.088411 3 1 0 1.979895 1.606175 0.163398 4 1 0 -0.225764 3.274691 0.172980 5 6 0 0.429992 -0.030826 -0.116494 6 6 0 -1.380893 1.339055 -0.108627 7 8 0 -2.569087 1.560896 -0.246120 8 8 0 0.965949 -1.113254 -0.261477 9 8 0 -0.976266 -0.007561 -0.176319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350765 0.000000 3 H 1.091125 2.219535 0.000000 4 H 2.219535 1.091125 2.765678 0.000000 5 C 1.500096 2.305955 2.271632 3.382344 0.000000 6 C 2.305955 1.500096 3.382344 2.271632 2.270669 7 O 3.506409 2.511479 4.567603 2.933241 3.397772 8 O 2.511479 3.506409 2.933241 4.567603 1.216521 9 O 2.357882 2.357882 3.385032 3.385032 1.407722 6 7 8 9 6 C 0.000000 7 O 1.216521 0.000000 8 O 3.397772 4.432584 0.000000 9 O 1.407722 2.236517 2.236517 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 0.137831 1.297901 0.675383 2 6 0 0.137831 1.297901 -0.675383 3 1 0 0.267590 2.118402 1.382839 4 1 0 0.267590 2.118402 -1.382839 5 6 0 -0.027847 -0.120296 1.135335 6 6 0 -0.027847 -0.120296 -1.135335 7 8 0 -0.027847 -0.678377 -2.216292 8 8 0 -0.027847 -0.678377 2.216292 9 8 0 -0.176179 -0.939255 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3480124 2.4891754 1.7900850 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 262144 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 177.0310922836 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=878908. Fock symm off for IB=2 I1= 1 I= 17 J= 6 Cut=1.00D-07 Err=2.28D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121448579277 A.U. after 14 cycles Convg = 0.4338D-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 -0.002629170 0.000050415 -0.002178902 2 6 0.000751735 -0.002507140 -0.002193589 3 1 -0.000709491 -0.000277925 0.001221487 4 1 -0.000067672 -0.000763442 0.001218699 5 6 0.001380002 0.001128574 0.000183580 6 6 0.000711576 0.001634219 0.000186483 7 8 -0.000272707 0.000972964 0.001518256 8 8 0.001018831 -0.000004046 0.001512645 9 8 -0.000183105 -0.000233618 -0.001468659 ------------------------------------------------------------------- Cartesian Forces: Max 0.002629170 RMS 0.001258917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002737379 RMS 0.001102767 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 6 7 DE= -2.84D-04 DEPred=-1.26D-03 R= 2.25D-01 Trust test= 2.25D-01 RLast= 4.42D-01 DXMaxT set to 4.24D-01 ITU= 0 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00523 0.01145 0.01877 0.02105 Eigenvalues --- 0.03618 0.13605 0.15976 0.19732 0.22690 Eigenvalues --- 0.24767 0.24983 0.27529 0.28871 0.31521 Eigenvalues --- 0.36853 0.37230 0.38813 0.53400 0.80209 Eigenvalues --- 0.99580 RFO step: Lambda=-1.56793146D-04 EMin= 2.32970831D-03 Quartic linear search produced a step of -0.42146. Iteration 1 RMS(Cart)= 0.03869199 RMS(Int)= 0.00150171 Iteration 2 RMS(Cart)= 0.00205718 RMS(Int)= 0.00036236 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00036236 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036236 ClnCor: largest displacement from symmetrization is 9.56D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55258 -0.00274 -0.00496 0.00330 -0.00155 2.55102 R2 2.06193 -0.00066 -0.00126 0.00051 -0.00074 2.06118 R3 2.83477 -0.00226 -0.00589 0.00279 -0.00307 2.83170 R4 2.06193 -0.00066 -0.00126 0.00051 -0.00074 2.06118 R5 2.83477 -0.00226 -0.00589 0.00279 -0.00307 2.83170 R6 2.29889 0.00027 0.00080 -0.00210 -0.00130 2.29759 R7 2.66021 0.00129 0.00810 -0.00945 -0.00143 2.65878 R8 2.29889 0.00027 0.00080 -0.00210 -0.00130 2.29759 R9 2.66021 0.00129 0.00810 -0.00945 -0.00143 2.65878 A1 2.27624 -0.00047 -0.00216 -0.00005 -0.00195 2.27430 A2 1.88243 0.00102 0.00313 -0.00231 0.00042 1.88285 A3 2.12381 -0.00050 -0.00081 0.00276 0.00222 2.12604 A4 2.27624 -0.00047 -0.00216 -0.00005 -0.00195 2.27430 A5 1.88243 0.00102 0.00313 -0.00231 0.00042 1.88285 A6 2.12381 -0.00050 -0.00081 0.00276 0.00222 2.12604 A7 2.35485 -0.00081 -0.00373 -0.00245 -0.00532 2.34953 A8 1.89057 -0.00077 -0.00128 0.00157 0.00019 1.89076 A9 2.03728 0.00159 0.00434 0.00040 0.00560 2.04288 A10 2.35485 -0.00081 -0.00373 -0.00245 -0.00532 2.34953 A11 1.89057 -0.00077 -0.00128 0.00157 0.00019 1.89076 A12 2.03728 0.00159 0.00434 0.00040 0.00560 2.04288 A13 1.87643 -0.00045 -0.00306 0.00493 0.00074 1.87717 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.10104 0.00137 0.02876 0.01158 0.04028 3.14133 D3 -3.10104 -0.00137 -0.02876 -0.01158 -0.04028 -3.14133 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.06634 0.00126 0.07271 0.01085 0.08357 -3.13327 D6 -0.03915 0.00045 0.02646 0.02874 0.05508 0.01593 D7 -0.03897 0.00004 0.04695 0.00055 0.04753 0.00856 D8 3.13872 -0.00077 0.00070 0.01844 0.01904 -3.12542 D9 -3.06634 -0.00126 -0.07271 -0.01085 -0.08357 3.13327 D10 0.03915 -0.00045 -0.02646 -0.02874 -0.05508 -0.01593 D11 0.03897 -0.00004 -0.04695 -0.00055 -0.04753 -0.00856 D12 -3.13872 0.00077 -0.00070 -0.01844 -0.01904 3.12542 D13 0.06305 -0.00076 -0.04250 -0.04606 -0.08871 -0.02566 D14 -3.04992 -0.00136 -0.07950 -0.03181 -0.11125 3.12202 D15 -0.06305 0.00076 0.04250 0.04606 0.08871 0.02566 D16 3.04992 0.00136 0.07950 0.03181 0.11125 -3.12202 Item Value Threshold Converged? Maximum Force 0.002737 0.000450 NO RMS Force 0.001103 0.000300 NO Maximum Displacement 0.155581 0.001800 NO RMS Displacement 0.038606 0.001200 NO Predicted change in Energy=-4.186650D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.916201 1.373948 0.064863 2 6 0 -0.160395 2.188361 0.069540 3 1 0 1.976451 1.605343 0.174503 4 1 0 -0.225566 3.271104 0.184068 5 6 0 0.430085 -0.030125 -0.129280 6 6 0 -1.380315 1.339389 -0.121415 7 8 0 -2.574022 1.561531 -0.184379 8 8 0 0.968244 -1.118088 -0.199767 9 8 0 -0.970587 0.000419 -0.258649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349944 0.000000 3 H 1.090732 2.217440 0.000000 4 H 2.217440 1.090732 2.761111 0.000000 5 C 1.498473 2.304317 2.271186 3.380263 0.000000 6 C 2.304317 1.498473 3.380263 2.271186 2.270061 7 O 3.504135 2.506588 4.564813 2.928077 3.400156 8 O 2.506588 3.504135 2.928077 4.564813 1.215832 9 O 2.356101 2.356101 3.383554 3.383554 1.406965 6 7 8 9 6 C 0.000000 7 O 1.215832 0.000000 8 O 3.400156 4.441649 0.000000 9 O 1.406965 2.239105 2.239105 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 -0.018239 1.301430 0.674972 2 6 0 -0.018239 1.301430 -0.674972 3 1 0 -0.028964 2.133135 1.380555 4 1 0 -0.028964 2.133135 -1.380555 5 6 0 0.000530 -0.124549 1.135031 6 6 0 0.000530 -0.124549 -1.135031 7 8 0 0.000530 -0.671631 -2.220824 8 8 0 0.000530 -0.671631 2.220824 9 8 0 0.032744 -0.955343 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3917987 2.4836903 1.7887686 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 262144 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 177.0645927766 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=878908. Fock symm off for IB=2 I1= 1 I= 17 J= 14 Cut=1.00D-07 Err=3.69D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121780815864 A.U. after 13 cycles Convg = 0.8495D-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 -0.001620694 0.000667471 0.000413494 2 6 0.001085479 -0.001379669 0.000401738 3 1 -0.000251013 -0.000255468 -0.000048623 4 1 -0.000177809 -0.000310845 -0.000048941 5 6 0.002058009 0.001757643 -0.000948224 6 6 0.001126203 0.002462526 -0.000944177 7 8 -0.001806752 0.000432187 0.000067971 8 8 0.000907780 -0.001621276 0.000056179 9 8 -0.001321203 -0.001752569 0.001050584 ------------------------------------------------------------------- Cartesian Forces: Max 0.002462526 RMS 0.001155142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002001949 RMS 0.000754027 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 Update second derivatives using D2CorX and points 3 5 4 6 7 8 DE= -3.32D-04 DEPred=-4.19D-04 R= 7.94D-01 SS= 1.41D+00 RLast= 2.63D-01 DXNew= 7.1352D-01 7.8908D-01 Trust test= 7.94D-01 RLast= 2.63D-01 DXMaxT set to 7.14D-01 ITU= 1 0 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00732 0.01141 0.01872 0.02196 Eigenvalues --- 0.04312 0.13609 0.16000 0.19834 0.22698 Eigenvalues --- 0.24782 0.24999 0.27535 0.28878 0.31146 Eigenvalues --- 0.36976 0.37230 0.40069 0.52771 0.80209 Eigenvalues --- 1.01774 RFO step: Lambda=-8.64360033D-05 EMin= 2.30133959D-03 Quartic linear search produced a step of -0.16132. Iteration 1 RMS(Cart)= 0.00910272 RMS(Int)= 0.00012315 Iteration 2 RMS(Cart)= 0.00014058 RMS(Int)= 0.00002196 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002196 ClnCor: largest displacement from symmetrization is 8.70D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55102 -0.00121 0.00025 -0.00339 -0.00315 2.54787 R2 2.06118 -0.00030 0.00012 -0.00083 -0.00071 2.06047 R3 2.83170 -0.00054 0.00049 -0.00384 -0.00335 2.82835 R4 2.06118 -0.00030 0.00012 -0.00083 -0.00071 2.06047 R5 2.83170 -0.00054 0.00049 -0.00384 -0.00335 2.82835 R6 2.29759 0.00185 0.00021 0.00182 0.00203 2.29962 R7 2.65878 0.00200 0.00023 0.00600 0.00625 2.66503 R8 2.29759 0.00185 0.00021 0.00182 0.00203 2.29962 R9 2.65878 0.00200 0.00023 0.00600 0.00625 2.66503 A1 2.27430 -0.00018 0.00031 0.00067 0.00101 2.27530 A2 1.88285 0.00077 -0.00007 0.00262 0.00258 1.88543 A3 2.12604 -0.00059 -0.00036 -0.00328 -0.00361 2.12243 A4 2.27430 -0.00018 0.00031 0.00067 0.00101 2.27530 A5 1.88285 0.00077 -0.00007 0.00262 0.00258 1.88543 A6 2.12604 -0.00059 -0.00036 -0.00328 -0.00361 2.12243 A7 2.34953 0.00015 0.00086 0.00121 0.00206 2.35159 A8 1.89076 -0.00056 -0.00003 -0.00196 -0.00194 1.88881 A9 2.04288 0.00041 -0.00090 0.00081 -0.00010 2.04278 A10 2.34953 0.00015 0.00086 0.00121 0.00206 2.35159 A11 1.89076 -0.00056 -0.00003 -0.00196 -0.00194 1.88881 A12 2.04288 0.00041 -0.00090 0.00081 -0.00010 2.04278 A13 1.87717 -0.00039 -0.00012 -0.00085 -0.00089 1.87628 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14133 -0.00007 -0.00650 0.01385 0.00737 -3.13449 D3 -3.14133 0.00007 0.00650 -0.01385 -0.00737 3.13449 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.13327 0.00016 -0.01348 0.00278 -0.01071 3.13921 D6 0.01593 -0.00036 -0.00889 -0.00962 -0.01852 -0.00259 D7 0.00856 0.00022 -0.00767 -0.00965 -0.01730 -0.00874 D8 -3.12542 -0.00030 -0.00307 -0.02205 -0.02512 3.13265 D9 3.13327 -0.00016 0.01348 -0.00278 0.01071 -3.13921 D10 -0.01593 0.00036 0.00889 0.00962 0.01852 0.00259 D11 -0.00856 -0.00022 0.00767 0.00965 0.01730 0.00874 D12 3.12542 0.00030 0.00307 0.02205 0.02512 -3.13265 D13 -0.02566 0.00060 0.01431 0.01553 0.02983 0.00417 D14 3.12202 0.00018 0.01795 0.00562 0.02358 -3.13759 D15 0.02566 -0.00060 -0.01431 -0.01553 -0.02983 -0.00417 D16 -3.12202 -0.00018 -0.01795 -0.00562 -0.02358 3.13759 Item Value Threshold Converged? Maximum Force 0.002002 0.000450 NO RMS Force 0.000754 0.000300 NO Maximum Displacement 0.043572 0.001800 NO RMS Displacement 0.009100 0.001200 NO Predicted change in Energy=-5.609026D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.915076 1.373860 0.062288 2 6 0 -0.160189 2.187266 0.066959 3 1 0 1.974743 1.603466 0.177453 4 1 0 -0.226891 3.268937 0.187017 5 6 0 0.433123 -0.029903 -0.130787 6 6 0 -1.380937 1.342379 -0.122907 7 8 0 -2.574896 1.566343 -0.194767 8 8 0 0.973055 -1.117577 -0.210180 9 8 0 -0.972989 -0.002889 -0.235592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348275 0.000000 3 H 1.090355 2.216069 0.000000 4 H 2.216069 1.090355 2.760630 0.000000 5 C 1.496699 2.303685 2.267046 3.379196 0.000000 6 C 2.303685 1.496699 3.379196 2.267046 2.274651 7 O 3.504716 2.506962 4.564991 2.925356 3.405918 8 O 2.506962 3.504716 2.925356 4.564991 1.216907 9 O 2.355623 2.355623 3.382322 3.382322 1.410272 6 7 8 9 6 C 0.000000 7 O 1.216907 0.000000 8 O 3.405918 4.448778 0.000000 9 O 1.410272 2.242825 2.242825 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 0.005034 1.299924 0.674138 2 6 0 0.005034 1.299924 -0.674138 3 1 0 0.002266 2.130695 1.380315 4 1 0 0.002266 2.130695 -1.380315 5 6 0 -0.000334 -0.123289 1.137325 6 6 0 -0.000334 -0.123289 -1.137325 7 8 0 -0.000334 -0.670241 -2.224389 8 8 0 -0.000334 -0.670241 2.224389 9 8 0 -0.006949 -0.957144 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4041140 2.4764413 1.7858632 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 262144 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 177.0014953271 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=878908. Fock symm off for IB=2 I1= 1 I= 17 J= 6 Cut=1.00D-07 Err=2.21D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121816464993 A.U. after 12 cycles Convg = 0.8293D-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 0.000652287 -0.000108492 0.000411085 2 6 -0.000279581 0.000596438 0.000415133 3 1 0.000181217 0.000117801 -0.000229222 4 1 0.000062790 0.000207388 -0.000228707 5 6 -0.000833009 -0.000975549 -0.000240410 6 6 -0.000713448 -0.001065993 -0.000240929 7 8 0.001019292 -0.000269194 0.000089372 8 8 -0.000535840 0.000907217 0.000096128 9 8 0.000446293 0.000590383 -0.000072450 ------------------------------------------------------------------- Cartesian Forces: Max 0.001065993 RMS 0.000530883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001054892 RMS 0.000376453 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 5 4 6 7 8 9 DE= -3.56D-05 DEPred=-5.61D-05 R= 6.36D-01 SS= 1.41D+00 RLast= 7.72D-02 DXNew= 1.2000D+00 2.3148D-01 Trust test= 6.36D-01 RLast= 7.72D-02 DXMaxT set to 7.14D-01 ITU= 1 1 0 0 -1 0 1 1 0 Eigenvalues --- 0.00230 0.00816 0.01145 0.01875 0.02327 Eigenvalues --- 0.04272 0.13481 0.15999 0.19736 0.22697 Eigenvalues --- 0.24947 0.25000 0.27539 0.28880 0.34136 Eigenvalues --- 0.36915 0.37230 0.41322 0.54032 0.80209 Eigenvalues --- 1.07802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-7.44938893D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73651 0.26349 Iteration 1 RMS(Cart)= 0.00244726 RMS(Int)= 0.00001476 Iteration 2 RMS(Cart)= 0.00000858 RMS(Int)= 0.00001226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001226 ClnCor: largest displacement from symmetrization is 7.26D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54787 0.00044 0.00083 -0.00014 0.00069 2.54856 R2 2.06047 0.00018 0.00019 0.00006 0.00025 2.06072 R3 2.82835 0.00044 0.00088 0.00040 0.00128 2.82963 R4 2.06047 0.00018 0.00019 0.00006 0.00025 2.06072 R5 2.82835 0.00044 0.00088 0.00040 0.00128 2.82963 R6 2.29962 -0.00105 -0.00054 -0.00024 -0.00077 2.29885 R7 2.66503 -0.00088 -0.00165 -0.00014 -0.00179 2.66324 R8 2.29962 -0.00105 -0.00054 -0.00024 -0.00077 2.29885 R9 2.66503 -0.00088 -0.00165 -0.00014 -0.00179 2.66324 A1 2.27530 0.00013 -0.00027 0.00012 -0.00016 2.27514 A2 1.88543 -0.00038 -0.00068 -0.00014 -0.00080 1.88463 A3 2.12243 0.00024 0.00095 0.00005 0.00098 2.12341 A4 2.27530 0.00013 -0.00027 0.00012 -0.00016 2.27514 A5 1.88543 -0.00038 -0.00068 -0.00014 -0.00080 1.88463 A6 2.12243 0.00024 0.00095 0.00005 0.00098 2.12341 A7 2.35159 -0.00009 -0.00054 -0.00021 -0.00076 2.35083 A8 1.88881 0.00034 0.00051 0.00025 0.00079 1.88961 A9 2.04278 -0.00026 0.00003 -0.00005 -0.00003 2.04275 A10 2.35159 -0.00009 -0.00054 -0.00021 -0.00076 2.35083 A11 1.88881 0.00034 0.00051 0.00025 0.00079 1.88961 A12 2.04278 -0.00026 0.00003 -0.00005 -0.00003 2.04275 A13 1.87628 0.00007 0.00024 -0.00025 0.00003 1.87630 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13449 -0.00016 -0.00194 -0.00614 -0.00808 3.14061 D3 3.13449 0.00016 0.00194 0.00614 0.00808 -3.14061 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.13921 -0.00004 0.00282 0.00010 0.00292 -3.14106 D6 -0.00259 0.00002 0.00488 -0.00219 0.00270 0.00011 D7 -0.00874 0.00011 0.00456 0.00560 0.01016 0.00141 D8 3.13265 0.00016 0.00662 0.00331 0.00993 -3.14061 D9 -3.13921 0.00004 -0.00282 -0.00010 -0.00292 3.14106 D10 0.00259 -0.00002 -0.00488 0.00219 -0.00270 -0.00011 D11 0.00874 -0.00011 -0.00456 -0.00560 -0.01016 -0.00141 D12 -3.13265 -0.00016 -0.00662 -0.00331 -0.00993 3.14061 D13 0.00417 -0.00003 -0.00786 0.00352 -0.00434 -0.00017 D14 -3.13759 0.00002 -0.00621 0.00169 -0.00452 3.14108 D15 -0.00417 0.00003 0.00786 -0.00352 0.00434 0.00017 D16 3.13759 -0.00002 0.00621 -0.00169 0.00452 -3.14108 Item Value Threshold Converged? Maximum Force 0.001055 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.009293 0.001800 NO RMS Displacement 0.002447 0.001200 NO Predicted change in Energy=-7.995395D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.915247 1.373767 0.065180 2 6 0 -0.160309 2.187393 0.069852 3 1 0 1.975420 1.604151 0.175255 4 1 0 -0.226428 3.269785 0.184820 5 6 0 0.432151 -0.029944 -0.130659 6 6 0 -1.380711 1.341432 -0.122783 7 8 0 -2.574398 1.565108 -0.193133 8 8 0 0.971740 -1.117440 -0.208538 9 8 0 -0.972617 -0.002368 -0.240509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348641 0.000000 3 H 1.090486 2.216443 0.000000 4 H 2.216443 1.090486 2.760899 0.000000 5 C 1.497378 2.303866 2.268377 3.379566 0.000000 6 C 2.303866 1.497378 3.379566 2.268377 2.273148 7 O 3.504420 2.506836 4.564874 2.926044 3.404031 8 O 2.506836 3.504420 2.926044 4.564874 1.216499 9 O 2.356104 2.356104 3.383000 3.383000 1.409326 6 7 8 9 6 C 0.000000 7 O 1.216499 0.000000 8 O 3.404031 4.446503 0.000000 9 O 1.409326 2.241635 2.241635 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 -0.001009 1.300521 0.674320 2 6 0 -0.001009 1.300521 -0.674320 3 1 0 -0.000897 2.131510 1.380449 4 1 0 -0.000897 2.131510 -1.380449 5 6 0 0.000197 -0.123719 1.136574 6 6 0 0.000197 -0.123719 -1.136574 7 8 0 0.000197 -0.670528 -2.223252 8 8 0 0.000197 -0.670528 2.223252 9 8 0 0.001047 -0.957024 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3997366 2.4788285 1.7867583 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 262144 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 177.0205718215 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=878908. Fock symm off for IB=2 I1= 1 I= 17 J= 6 Cut=1.00D-07 Err=6.10D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121824133568 A.U. after 11 cycles Convg = 0.6389D-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 0.000067399 -0.000004002 -0.000064305 2 6 -0.000022542 0.000064036 -0.000063914 3 1 0.000020309 -0.000023670 0.000035911 4 1 -0.000028103 0.000012953 0.000036121 5 6 -0.000076558 -0.000033738 0.000047601 6 6 -0.000011374 -0.000083047 0.000047318 7 8 -0.000005047 -0.000006059 -0.000020706 8 8 -0.000004572 -0.000006418 -0.000020708 9 8 0.000060488 0.000079945 0.000002684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083047 RMS 0.000043666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000092688 RMS 0.000028243 Search for a local minimum. Step number 10 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 5 4 6 7 8 9 10 DE= -7.67D-06 DEPred=-8.00D-06 R= 9.59D-01 SS= 1.41D+00 RLast= 2.57D-02 DXNew= 1.2000D+00 7.7163D-02 Trust test= 9.59D-01 RLast= 2.57D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 0 -1 0 1 1 0 Eigenvalues --- 0.00230 0.00898 0.01143 0.01874 0.02518 Eigenvalues --- 0.04318 0.13379 0.16000 0.19588 0.22697 Eigenvalues --- 0.25000 0.25155 0.27538 0.28880 0.33584 Eigenvalues --- 0.36956 0.37230 0.41485 0.53462 0.80209 Eigenvalues --- 1.07558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-6.46883866D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87304 0.09076 0.03620 Iteration 1 RMS(Cart)= 0.00029060 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000125 ClnCor: largest displacement from symmetrization is 5.58D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54856 0.00009 0.00003 0.00013 0.00015 2.54872 R2 2.06072 0.00002 -0.00001 0.00005 0.00004 2.06076 R3 2.82963 0.00003 -0.00004 0.00015 0.00011 2.82974 R4 2.06072 0.00002 -0.00001 0.00005 0.00004 2.06076 R5 2.82963 0.00003 -0.00004 0.00015 0.00011 2.82974 R6 2.29885 0.00001 0.00002 -0.00002 0.00001 2.29886 R7 2.66324 -0.00007 0.00000 -0.00015 -0.00015 2.66309 R8 2.29885 0.00001 0.00002 -0.00002 0.00001 2.29886 R9 2.66324 -0.00007 0.00000 -0.00015 -0.00015 2.66309 A1 2.27514 0.00004 -0.00002 0.00020 0.00018 2.27532 A2 1.88463 -0.00003 0.00001 -0.00007 -0.00006 1.88457 A3 2.12341 -0.00001 0.00001 -0.00013 -0.00012 2.12329 A4 2.27514 0.00004 -0.00002 0.00020 0.00018 2.27532 A5 1.88463 -0.00003 0.00001 -0.00007 -0.00006 1.88457 A6 2.12341 -0.00001 0.00001 -0.00013 -0.00012 2.12329 A7 2.35083 0.00001 0.00002 0.00004 0.00007 2.35090 A8 1.88961 0.00000 -0.00003 0.00004 0.00001 1.88962 A9 2.04275 -0.00001 0.00001 -0.00008 -0.00007 2.04267 A10 2.35083 0.00001 0.00002 0.00004 0.00007 2.35090 A11 1.88961 0.00000 -0.00003 0.00004 0.00001 1.88962 A12 2.04275 -0.00001 0.00001 -0.00008 -0.00007 2.04267 A13 1.87630 0.00005 0.00003 0.00006 0.00010 1.87640 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14061 0.00002 0.00076 0.00029 0.00105 -3.14152 D3 -3.14061 -0.00002 -0.00076 -0.00029 -0.00105 3.14152 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14106 -0.00001 0.00002 -0.00056 -0.00054 3.14159 D6 0.00011 0.00001 0.00033 -0.00044 -0.00011 0.00000 D7 0.00141 -0.00003 -0.00066 -0.00082 -0.00148 -0.00007 D8 -3.14061 -0.00001 -0.00035 -0.00070 -0.00105 3.14153 D9 3.14106 0.00001 -0.00002 0.00056 0.00054 -3.14159 D10 -0.00011 -0.00001 -0.00033 0.00044 0.00011 0.00000 D11 -0.00141 0.00003 0.00066 0.00082 0.00148 0.00007 D12 3.14061 0.00001 0.00035 0.00070 0.00105 -3.14153 D13 -0.00017 -0.00001 -0.00053 0.00070 0.00018 0.00000 D14 3.14108 0.00000 -0.00028 0.00080 0.00052 -3.14159 D15 0.00017 0.00001 0.00053 -0.00070 -0.00018 0.00000 D16 -3.14108 0.00000 0.00028 -0.00080 -0.00052 3.14159 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000926 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-1.145300D-07 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(1,5) 1.4974 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4974 -DE/DX = 0.0 ! ! R6 R(5,8) 1.2165 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4093 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.2165 -DE/DX = 0.0 ! ! R9 R(6,9) 1.4093 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 130.3561 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.9814 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.6625 -DE/DX = 0.0 ! ! A4 A(1,2,4) 130.3561 -DE/DX = 0.0 ! ! A5 A(1,2,6) 107.9814 -DE/DX = 0.0 ! ! A6 A(4,2,6) 121.6625 -DE/DX = 0.0 ! ! A7 A(1,5,8) 134.6927 -DE/DX = 0.0 ! ! A8 A(1,5,9) 108.2665 -DE/DX = 0.0 ! ! A9 A(8,5,9) 117.0409 -DE/DX = 0.0 ! ! A10 A(2,6,7) 134.6927 -DE/DX = 0.0 ! ! A11 A(2,6,9) 108.2665 -DE/DX = 0.0 ! ! A12 A(7,6,9) 117.0409 -DE/DX = 0.0 ! ! A13 A(5,9,6) 107.5042 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -180.0563 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 180.0563 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,8) 180.0307 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 0.0062 -DE/DX = 0.0 ! ! D7 D(3,1,5,8) 0.0811 -DE/DX = 0.0 ! ! D8 D(3,1,5,9) 180.0565 -DE/DX = 0.0 ! ! D9 D(1,2,6,7) -180.0307 -DE/DX = 0.0 ! ! D10 D(1,2,6,9) -0.0062 -DE/DX = 0.0 ! ! D11 D(4,2,6,7) -0.0811 -DE/DX = 0.0 ! ! D12 D(4,2,6,9) -180.0565 -DE/DX = 0.0 ! ! D13 D(1,5,9,6) -0.0099 -DE/DX = 0.0 ! ! D14 D(8,5,9,6) -180.0295 -DE/DX = 0.0 ! ! D15 D(2,6,9,5) 0.0099 -DE/DX = 0.0 ! ! D16 D(7,6,9,5) 180.0295 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.915247 1.373767 0.065180 2 6 0 -0.160309 2.187393 0.069852 3 1 0 1.975420 1.604151 0.175255 4 1 0 -0.226428 3.269785 0.184820 5 6 0 0.432151 -0.029944 -0.130659 6 6 0 -1.380711 1.341432 -0.122783 7 8 0 -2.574398 1.565108 -0.193133 8 8 0 0.971740 -1.117440 -0.208538 9 8 0 -0.972617 -0.002368 -0.240509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348641 0.000000 3 H 1.090486 2.216443 0.000000 4 H 2.216443 1.090486 2.760899 0.000000 5 C 1.497378 2.303866 2.268377 3.379566 0.000000 6 C 2.303866 1.497378 3.379566 2.268377 2.273148 7 O 3.504420 2.506836 4.564874 2.926044 3.404031 8 O 2.506836 3.504420 2.926044 4.564874 1.216499 9 O 2.356104 2.356104 3.383000 3.383000 1.409326 6 7 8 9 6 C 0.000000 7 O 1.216499 0.000000 8 O 3.404031 4.446503 0.000000 9 O 1.409326 2.241635 2.241635 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 -0.001009 1.300521 0.674320 2 6 0 -0.001009 1.300521 -0.674320 3 1 0 -0.000897 2.131510 1.380449 4 1 0 -0.000897 2.131510 -1.380449 5 6 0 0.000197 -0.123719 1.136574 6 6 0 0.000197 -0.123719 -1.136574 7 8 0 0.000197 -0.670528 -2.223252 8 8 0 0.000197 -0.670528 2.223252 9 8 0 0.001047 -0.957024 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3997366 2.4788285 1.7867583 ********************************************************************** 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 -- -1.56142 -1.46444 -1.39467 -1.28150 -0.99105 Alpha occ. eigenvalues -- -0.85095 -0.84157 -0.69442 -0.65603 -0.65401 Alpha occ. eigenvalues -- -0.61331 -0.57421 -0.56930 -0.56433 -0.47707 Alpha occ. eigenvalues -- -0.45212 -0.44339 -0.44187 Alpha virt. eigenvalues -- -0.05950 0.03456 0.03504 0.04416 0.06284 Alpha virt. eigenvalues -- 0.08132 0.11910 0.12556 0.13332 0.17665 Alpha virt. eigenvalues -- 0.20775 0.21024 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153117 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153117 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.809194 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.809194 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.687656 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.687656 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 6.223901 0.000000 0.000000 8 O 0.000000 6.223901 0.000000 9 O 0.000000 0.000000 6.252265 Mulliken atomic charges: 1 1 C -0.153117 2 C -0.153117 3 H 0.190806 4 H 0.190806 5 C 0.312344 6 C 0.312344 7 O -0.223901 8 O -0.223901 9 O -0.252265 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037689 2 C 0.037689 5 C 0.312344 6 C 0.312344 7 O -0.223901 8 O -0.223901 9 O -0.252265 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0012 Y= 4.5775 Z= 0.0000 Tot= 4.5775 N-N= 1.770205718215D+02 E-N=-3.014753777913D+02 KE=-2.375811718367D+01 1|1|UNPC-CHWS-265|FOpt|RAM1|ZDO|C4H2O3|LKR09|15-Dec-2011|0||# opt am1 geom=connectivity||Maleic anhydride optimisation||0,1|C,0.9152474831,1 .3737667205,0.0651798986|C,-0.1603091252,2.187393439,0.0698522526|H,1. 9754202115,1.6041514447,0.1752545416|H,-0.2264282011,3.2697845548,0.18 48196496|C,0.4321506112,-0.0299443757,-0.1306585761|C,-1.3807107918,1. 3414315826,-0.1227832768|O,-2.5743978668,1.5651075606,-0.1931331364|O, 0.971739521,-1.1174403443,-0.2085380058|O,-0.9726166184,-0.0023683726, -0.2405090745||Version=IA32W-G09RevB.01|State=1-A'|HF=-0.1218241|RMSD= 6.389e-009|RMSF=4.367e-005|Dipole=1.0771023,1.4224481,0.2445656|PG=CS [SG(O1),X(C4H2O2)]||@ TO DRY ONE'S EYES AND LAUGH AT A FALL, AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 15 19:15:05 2011.